============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 21 0.840 -10.498 -0.797 -1.628 -99.200 -91.000 TYR 28 0.840 -6.190 -4.626 -10.024 -99.200 -91.000 PHE 29 1.000 -7.727 -9.597 -11.151 -99.200 -91.000 PHE 42 1.000 -11.320 4.773 -2.099 -99.200 -91.000 PHE 47 1.000 -7.043 16.184 -2.106 -99.200 -91.000 PHE 48 1.000 -14.962 17.986 -1.964 -99.200 -91.000 HIS 60 0.900 -6.933 -4.560 1.065 -99.200 -91.000 PHE 67 1.000 -13.381 -10.220 -2.309 -99.200 -91.000 TYR 84 0.840 -9.450 -9.455 -3.010 -99.200 -91.000 HIS 94 0.900 -5.218 7.168 -9.341 -99.200 -91.000 TYR 99 0.840 -4.369 12.952 -0.175 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1suyA1 ALA 1 HA -0.01 -0.06 0.19 -0.75 4.34 3.71 1suyA1 ALA 1 HB3 -0.00 -0.02 0.06 -0.04 1.41 1.41 1suyA1 MET 2 H -0.01 0.12 0.08 -0.55 8.47 8.11 1suyA1 MET 2 HA -0.01 0.04 0.35 -0.75 4.52 4.14 1suyA1 MET 2 HB2 -0.01 0.03 0.07 -0.04 2.15 2.19 1suyA1 MET 2 HB3 -0.02 0.06 0.16 -0.04 2.03 2.19 1suyA1 MET 2 HG2 -0.00 -0.30 -0.18 -0.04 2.63 2.11 1suyA1 MET 2 HG3 -0.01 0.15 0.19 -0.04 2.56 2.85 1suyA1 MET 2 HE3 -0.00 0.00 -0.33 -0.04 2.10 1.73 1suyA1 ALA 3 H -0.00 0.12 0.15 -0.55 8.40 8.13 1suyA1 ALA 3 HA 0.00 0.08 0.41 -0.75 4.34 4.08 1suyA1 ALA 3 HB3 0.01 0.01 0.18 -0.04 1.41 1.57 1suyA1 ARG 4 H 0.00 0.26 0.36 -0.55 8.46 8.54 1suyA1 ARG 4 HA 0.00 -0.02 0.30 -0.75 4.34 3.87 1suyA1 ARG 4 HB2 0.01 -0.03 0.19 -0.04 1.90 2.03 1suyA1 ARG 4 HB3 0.01 -0.04 0.10 -0.04 1.80 1.83 1suyA1 ARG 4 HG2 0.01 0.40 -1.44 -0.04 1.67 0.60 1suyA1 ARG 4 HG3 0.01 0.00 -0.16 -0.04 1.67 1.48 1suyA1 ARG 4 HD2 0.01 0.07 0.02 -0.04 3.22 3.28 1suyA1 ARG 4 HD3 0.01 -0.00 -0.12 -0.04 3.22 3.07 1suyA1 MET 5 H 0.00 0.44 -1.12 -0.55 8.47 7.24 1suyA1 MET 5 HA 0.01 0.06 0.51 -0.75 4.52 4.34 1suyA1 MET 5 HB2 -0.01 -0.16 -0.03 -0.04 2.15 1.91 1suyA1 MET 5 HB3 -0.01 0.00 0.03 -0.04 2.03 2.01 1suyA1 MET 5 HG2 0.01 -0.01 -0.05 -0.04 2.63 2.55 1suyA1 MET 5 HG3 0.01 0.11 -0.15 -0.04 2.56 2.49 1suyA1 MET 5 HE3 -0.01 0.01 -0.03 -0.04 2.10 2.04 1suyA1 SER 6 H 0.00 0.27 0.19 -0.55 8.46 8.38 1suyA1 SER 6 HA -0.00 0.23 0.60 -0.75 4.49 4.56 1suyA1 SER 6 HB2 0.00 -0.27 0.10 -0.04 3.95 3.74 1suyA1 SER 6 HB3 0.00 0.09 0.10 -0.04 3.93 4.08 1suyA1 PRO 7 HA -0.01 0.14 0.40 -0.51 4.44 4.47 1suyA1 PRO 7 HB2 -0.00 0.03 0.03 -0.04 2.28 2.30 1suyA1 PRO 7 HB3 -0.01 0.09 0.13 -0.04 2.02 2.18 1suyA1 PRO 7 HG2 -0.00 0.03 0.06 -0.04 2.03 2.08 1suyA1 PRO 7 HG3 -0.01 0.10 0.09 -0.04 2.03 2.17 1suyA1 PRO 7 HD2 -0.00 0.08 0.23 -0.04 3.68 3.95 1suyA1 PRO 7 HD3 -0.00 0.23 0.22 -0.04 3.65 4.06 1suyA1 ALA 8 H 0.00 0.09 -0.45 -0.55 8.40 7.49 1suyA1 ALA 8 HA 0.00 0.13 0.49 -0.75 4.34 4.21 1suyA1 ALA 8 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 1suyA1 ASP 9 H 0.01 0.15 -0.06 -0.55 8.40 7.95 1suyA1 ASP 9 HA 0.01 0.05 0.35 -0.75 4.63 4.29 1suyA1 ASP 9 HB2 0.01 0.12 0.11 -0.04 2.71 2.91 1suyA1 ASP 9 HB3 0.02 0.05 0.01 -0.04 2.70 2.75 1suyA1 LYS 10 H 0.00 0.26 -0.45 -0.55 8.42 7.68 1suyA1 LYS 10 HA 0.00 0.08 0.38 -0.75 4.32 4.04 1suyA1 LYS 10 HB2 -0.01 0.06 0.05 -0.04 1.87 1.93 1suyA1 LYS 10 HB3 -0.01 0.11 0.07 -0.04 1.79 1.92 1suyA1 LYS 10 HG2 -0.01 0.00 -0.02 -0.04 1.46 1.39 1suyA1 LYS 10 HG3 -0.01 -0.09 -0.08 -0.04 1.46 1.24 1suyA1 LYS 10 HD2 -0.02 0.00 0.05 -0.04 1.69 1.68 1suyA1 LYS 10 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 1suyA1 LYS 10 HE2 -0.04 0.03 -0.01 -0.04 2.99 2.92 1suyA1 LYS 10 HE3 -0.03 -0.08 0.00 -0.04 2.99 2.84 1suyA1 ARG 11 H 0.00 0.38 -0.19 -0.55 8.46 8.10 1suyA1 ARG 11 HA 0.00 -0.01 0.45 -0.75 4.34 4.03 1suyA1 ARG 11 HB2 0.00 0.01 0.16 -0.04 1.90 2.04 1suyA1 ARG 11 HB3 0.00 0.10 0.28 -0.04 1.80 2.14 1suyA1 ARG 11 HG2 0.00 -0.01 -0.01 -0.04 1.67 1.62 1suyA1 ARG 11 HG3 0.01 0.00 -0.31 -0.04 1.67 1.33 1suyA1 ARG 11 HD2 0.01 -0.15 0.13 -0.04 3.22 3.17 1suyA1 ARG 11 HD3 0.00 0.01 0.09 -0.04 3.22 3.29 1suyA1 LYS 12 H 0.01 0.80 -0.16 -0.55 8.42 8.52 1suyA1 LYS 12 HA 0.01 -0.01 0.38 -0.75 4.32 3.95 1suyA1 LYS 12 HB2 0.01 -0.05 0.03 -0.04 1.87 1.82 1suyA1 LYS 12 HB3 0.01 0.23 0.21 -0.04 1.79 2.20 1suyA1 LYS 12 HG2 0.02 -0.04 -0.25 -0.04 1.46 1.15 1suyA1 LYS 12 HG3 0.01 -0.03 0.00 -0.04 1.46 1.41 1suyA1 LYS 12 HD2 0.02 0.04 -0.05 -0.04 1.69 1.66 1suyA1 LYS 12 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 1suyA1 LYS 12 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1suyA1 LYS 12 HE3 0.02 -0.02 0.02 -0.04 2.99 2.96 1suyA1 LEU 13 H 0.01 0.67 -0.15 -0.55 8.37 8.35 1suyA1 LEU 13 HA 0.02 -0.01 0.40 -0.75 4.35 4.00 1suyA1 LEU 13 HB2 0.01 0.17 0.28 -0.04 1.64 2.06 1suyA1 LEU 13 HB3 -0.01 -0.03 -0.00 -0.04 1.64 1.56 1suyA1 LEU 13 HG 0.04 0.02 0.01 -0.04 1.64 1.68 1suyA1 LEU 13 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 1suyA1 LEU 13 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.84 1suyA1 LEU 14 H 0.01 0.72 -0.07 -0.55 8.37 8.48 1suyA1 LEU 14 HA 0.02 -0.03 0.39 -0.75 4.35 3.97 1suyA1 LEU 14 HB2 0.01 0.17 0.25 -0.04 1.64 2.03 1suyA1 LEU 14 HB3 0.02 -0.07 0.04 -0.04 1.64 1.58 1suyA1 LEU 14 HG -0.00 0.33 0.06 -0.04 1.64 1.98 1suyA1 LEU 14 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 1suyA1 LEU 14 HD23 0.00 -0.02 0.01 -0.04 0.89 0.83 1suyA1 ASP 15 H 0.02 0.91 -0.13 -0.55 8.40 8.66 1suyA1 ASP 15 HA 0.03 -0.03 0.40 -0.75 4.63 4.28 1suyA1 ASP 15 HB2 0.02 0.20 0.25 -0.04 2.71 3.13 1suyA1 ASP 15 HB3 0.02 -0.07 0.03 -0.04 2.70 2.64 1suyA1 GLU 16 H 0.03 0.62 -0.23 -0.55 8.60 8.48 1suyA1 GLU 16 HA 0.06 0.02 0.59 -0.75 4.29 4.20 1suyA1 GLU 16 HB2 0.03 0.12 0.22 -0.04 2.09 2.42 1suyA1 GLU 16 HB3 0.05 -0.07 0.03 -0.04 1.99 1.95 1suyA1 GLU 16 HG2 0.03 -0.06 0.01 -0.04 2.34 2.28 1suyA1 GLU 16 HG3 0.03 0.11 0.02 -0.04 2.34 2.45 1suyA1 LEU 17 H 0.05 1.23 0.19 -0.55 8.37 9.29 1suyA1 LEU 17 HA 0.21 -0.03 0.39 -0.75 4.35 4.17 1suyA1 LEU 17 HB2 0.08 0.05 0.10 -0.04 1.64 1.83 1suyA1 LEU 17 HB3 0.05 -0.07 0.02 -0.04 1.64 1.60 1suyA1 LEU 17 HG -0.02 0.52 0.04 -0.04 1.64 2.14 1suyA1 LEU 17 HD13 -0.11 -0.02 -0.18 -0.04 0.93 0.57 1suyA1 LEU 17 HD23 -0.30 -0.03 -0.05 -0.04 0.89 0.47 1suyA1 ARG 18 H 0.11 0.70 -0.34 -0.55 8.46 8.38 1suyA1 ARG 18 HA 0.13 -0.01 0.38 -0.75 4.34 4.09 1suyA1 ARG 18 HB2 0.06 0.30 0.16 -0.04 1.90 2.37 1suyA1 ARG 18 HB3 0.06 0.07 0.11 -0.04 1.80 2.00 1suyA1 ARG 18 HG2 0.04 -0.04 -0.05 -0.04 1.67 1.58 1suyA1 ARG 18 HG3 0.03 -0.05 0.04 -0.04 1.67 1.64 1suyA1 ARG 18 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.15 1suyA1 ARG 18 HD3 0.02 0.03 -0.00 -0.04 3.22 3.22 1suyA1 SER 19 H 0.09 0.46 -0.13 -0.55 8.46 8.34 1suyA1 SER 19 HA 0.08 0.02 0.46 -0.75 4.49 4.29 1suyA1 SER 19 HB2 0.06 0.21 0.24 -0.04 3.95 4.42 1suyA1 SER 19 HB3 0.07 0.01 0.04 -0.04 3.93 4.01 1suyA1 ILE 20 H 0.15 1.07 -0.01 -0.55 8.25 8.91 1suyA1 ILE 20 HA 0.11 -0.03 0.38 -0.75 4.18 3.89 1suyA1 ILE 20 HB 0.33 0.02 0.14 -0.04 1.89 2.34 1suyA1 ILE 20 HG12 0.10 -0.08 -0.00 -0.04 1.49 1.47 1suyA1 ILE 20 HG13 0.11 0.27 0.08 -0.04 1.21 1.63 1suyA1 ILE 20 HG23 0.23 -0.03 -0.10 -0.04 0.93 0.98 1suyA1 ILE 20 HD13 0.09 -0.03 -0.19 -0.04 0.88 0.71 1suyA1 TYR 21 H 0.37 0.84 -0.13 -0.55 8.29 8.81 1suyA1 TYR 21 HA -0.19 -0.04 0.35 -0.75 4.56 3.93 1suyA1 TYR 21 HB2 -0.05 0.07 0.14 -0.04 3.06 3.18 1suyA1 TYR 21 HB3 0.02 0.11 0.16 -0.04 2.98 3.22 1suyA1 TYR 21 HD2 -0.59 0.01 -0.12 -0.04 7.15 6.41 1suyA1 TYR 21 HE2 -0.11 -0.01 -0.03 -0.04 6.85 6.66 1suyA1 ARG 22 H 0.21 0.58 -0.24 -0.55 8.46 8.46 1suyA1 ARG 22 HA 0.10 -0.04 0.37 -0.75 4.34 4.02 1suyA1 ARG 22 HB2 0.10 0.09 0.17 -0.04 1.90 2.22 1suyA1 ARG 22 HB3 0.08 0.16 0.25 -0.04 1.80 2.26 1suyA1 ARG 22 HG2 0.09 -0.04 -0.20 -0.04 1.67 1.47 1suyA1 ARG 22 HG3 0.10 -0.05 0.05 -0.04 1.67 1.72 1suyA1 ARG 22 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 1suyA1 ARG 22 HD3 0.02 0.01 0.00 -0.04 3.22 3.21 1suyA1 THR 23 H 0.06 0.95 -0.06 -0.55 8.28 8.68 1suyA1 THR 23 HA 0.04 -0.05 0.40 -0.75 4.39 4.02 1suyA1 THR 23 HB 0.05 0.16 0.18 -0.04 4.32 4.67 1suyA1 THR 23 HG23 0.03 -0.04 -0.09 -0.04 1.22 1.07 1suyA1 ILE 24 H -0.05 0.72 -0.22 -0.55 8.25 8.16 1suyA1 ILE 24 HA -0.04 -0.10 0.35 -0.75 4.18 3.64 1suyA1 ILE 24 HB -0.36 0.31 0.16 -0.04 1.89 1.95 1suyA1 ILE 24 HG12 -0.02 -0.23 -0.25 -0.04 1.49 0.96 1suyA1 ILE 24 HG13 -0.02 0.32 -0.00 -0.04 1.21 1.46 1suyA1 ILE 24 HG23 -0.11 -0.03 -0.10 -0.04 0.93 0.65 1suyA1 ILE 24 HD13 -0.14 -0.03 -0.19 -0.04 0.88 0.47 1suyA1 VAL 25 H -0.15 0.51 -0.26 -0.55 8.24 7.79 1suyA1 VAL 25 HA -0.12 0.00 0.43 -0.75 4.13 3.70 1suyA1 VAL 25 HB 0.01 0.23 0.21 -0.04 2.12 2.54 1suyA1 VAL 25 HG13 0.10 -0.04 -0.09 -0.04 0.97 0.90 1suyA1 VAL 25 HG23 -0.20 -0.03 -0.01 -0.04 0.95 0.67 1suyA1 LEU 26 H 0.04 0.55 0.02 -0.55 8.37 8.43 1suyA1 LEU 26 HA 0.09 0.02 0.40 -0.75 4.35 4.11 1suyA1 LEU 26 HB2 0.05 0.07 0.12 -0.04 1.64 1.84 1suyA1 LEU 26 HB3 0.08 -0.04 0.05 -0.04 1.64 1.69 1suyA1 LEU 26 HG 0.10 0.31 0.09 -0.04 1.64 2.10 1suyA1 LEU 26 HD13 0.08 -0.02 -0.05 -0.04 0.93 0.90 1suyA1 LEU 26 HD23 0.19 -0.02 -0.01 -0.04 0.89 1.01 1suyA1 GLU 27 H 0.01 0.64 -0.24 -0.55 8.60 8.47 1suyA1 GLU 27 HA 0.02 0.05 0.63 -0.75 4.29 4.24 1suyA1 GLU 27 HB2 -0.01 0.12 0.03 -0.04 2.09 2.18 1suyA1 GLU 27 HB3 -0.02 -0.14 0.07 -0.04 1.99 1.86 1suyA1 GLU 27 HG2 0.02 -0.05 -0.04 -0.04 2.34 2.23 1suyA1 GLU 27 HG3 0.02 0.19 0.01 -0.04 2.34 2.52 1suyA1 TYR 28 H 0.00 0.33 -0.50 -0.55 8.29 7.56 1suyA1 TYR 28 HA -0.24 -0.03 0.41 -0.75 4.56 3.94 1suyA1 TYR 28 HB2 -0.32 0.08 0.28 -0.04 3.06 3.05 1suyA1 TYR 28 HB3 -0.84 0.01 0.07 -0.04 2.98 2.18 1suyA1 TYR 28 HD2 -0.96 0.01 -0.07 -0.04 7.15 6.10 1suyA1 TYR 28 HE2 -0.16 -0.02 -0.04 -0.04 6.85 6.59 1suyA1 PHE 29 H -0.02 0.21 -0.52 -0.55 8.34 7.45 1suyA1 PHE 29 HA -0.05 0.19 0.80 -0.75 4.62 4.81 1suyA1 PHE 29 HB2 0.02 0.05 0.03 -0.04 3.15 3.21 1suyA1 PHE 29 HB3 -0.00 -0.03 0.15 -0.04 3.06 3.14 1suyA1 PHE 29 HD2 0.01 0.06 0.00 -0.04 7.28 7.31 1suyA1 PHE 29 HE2 -0.01 -0.02 -0.01 -0.04 7.38 7.31 1suyA1 PHE 29 HZ -0.03 -0.09 0.01 -0.04 7.32 7.16 1suyA1 ASN 30 H -0.02 0.67 -0.37 -0.55 8.53 8.26 1suyA1 ASN 30 HA 0.04 -0.01 0.47 -0.75 4.76 4.50 1suyA1 ASN 30 HB2 0.00 -0.31 0.24 -0.04 2.88 2.77 1suyA1 ASN 30 HB3 -0.00 0.01 0.31 -0.04 2.79 3.07 1suyA1 ASN 30 HD21 -0.10 -0.13 0.11 -0.04 7.03 6.87 1suyA1 ASN 30 HD22 -0.09 1.32 0.30 -0.04 7.74 9.23 1suyA1 THR 31 H 0.02 0.04 0.25 -0.55 8.28 8.04 1suyA1 THR 31 HA 0.00 0.25 0.70 -0.75 4.39 4.59 1suyA1 THR 31 HB 0.00 0.03 0.11 -0.04 4.32 4.42 1suyA1 THR 31 HG23 0.01 0.03 0.04 -0.04 1.22 1.26 1suyA1 ASP 32 H -0.00 -0.21 0.11 -0.55 8.40 7.75 1suyA1 ASP 32 HA -0.01 0.26 0.75 -0.75 4.63 4.87 1suyA1 ASP 32 HB2 -0.00 -0.05 -0.01 -0.04 2.71 2.61 1suyA1 ASP 32 HB3 -0.01 0.01 0.07 -0.04 2.70 2.73 1suyA1 ALA 33 H -0.01 -0.21 0.07 -0.55 8.40 7.70 1suyA1 ALA 33 HA -0.01 0.06 0.45 -0.75 4.34 4.09 1suyA1 ALA 33 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1suyA1 LYS 34 H -0.02 0.17 0.14 -0.55 8.42 8.16 1suyA1 LYS 34 HA -0.04 0.21 0.55 -0.75 4.32 4.29 1suyA1 LYS 34 HB2 -0.01 -0.01 0.23 -0.04 1.87 2.04 1suyA1 LYS 34 HB3 -0.02 -0.07 0.18 -0.04 1.79 1.83 1suyA1 LYS 34 HG2 -0.03 0.08 -0.00 -0.04 1.46 1.47 1suyA1 LYS 34 HG3 -0.02 0.10 0.10 -0.04 1.46 1.60 1suyA1 LYS 34 HD2 -0.01 -0.05 0.05 -0.04 1.69 1.64 1suyA1 LYS 34 HD3 -0.02 0.02 0.02 -0.04 1.68 1.67 1suyA1 LYS 34 HE2 -0.01 0.07 0.04 -0.04 2.99 3.04 1suyA1 LYS 34 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 1suyA1 VAL 35 H -0.06 0.71 -0.04 -0.55 8.24 8.29 1suyA1 VAL 35 HA -0.03 0.02 0.24 -0.75 4.13 3.60 1suyA1 VAL 35 HB -0.12 0.01 -0.04 -0.04 2.12 1.93 1suyA1 VAL 35 HG13 -0.04 -0.02 -0.02 -0.04 0.97 0.85 1suyA1 VAL 35 HG23 -0.14 0.03 -0.02 -0.04 0.95 0.78 1suyA1 ASN 36 H -0.06 0.10 -0.72 -0.55 8.53 7.31 1suyA1 ASN 36 HA -0.06 0.05 0.33 -0.75 4.76 4.33 1suyA1 ASN 36 HB2 -0.07 0.06 0.05 -0.04 2.88 2.87 1suyA1 ASN 36 HB3 -0.03 0.01 0.02 -0.04 2.79 2.75 1suyA1 ASN 36 HD21 -0.05 0.03 -0.02 -0.04 7.03 6.95 1suyA1 ASN 36 HD22 -0.00 0.03 -0.03 -0.04 7.74 7.69 1suyA1 GLU 37 H -0.01 0.89 -0.09 -0.55 8.60 8.85 1suyA1 GLU 37 HA 0.02 0.05 0.41 -0.75 4.29 4.02 1suyA1 GLU 37 HB2 0.01 0.05 0.07 -0.04 2.09 2.17 1suyA1 GLU 37 HB3 0.02 -0.01 0.02 -0.04 1.99 1.97 1suyA1 GLU 37 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 1suyA1 GLU 37 HG3 -0.00 -0.02 0.11 -0.04 2.34 2.39 1suyA1 ARG 38 H 0.01 0.28 -0.28 -0.55 8.46 7.92 1suyA1 ARG 38 HA 0.06 0.05 0.46 -0.75 4.34 4.16 1suyA1 ARG 38 HB2 0.00 0.13 0.16 -0.04 1.90 2.15 1suyA1 ARG 38 HB3 0.03 0.03 0.00 -0.04 1.80 1.82 1suyA1 ARG 38 HG2 0.01 -0.07 -0.05 -0.04 1.67 1.52 1suyA1 ARG 38 HG3 0.00 0.03 -0.11 -0.04 1.67 1.54 1suyA1 ARG 38 HD2 0.03 0.03 -0.09 -0.04 3.22 3.15 1suyA1 ARG 38 HD3 0.04 -0.02 -0.11 -0.04 3.22 3.09 1suyA1 ILE 39 H 0.04 0.77 0.06 -0.55 8.25 8.56 1suyA1 ILE 39 HA 0.14 0.03 0.43 -0.75 4.18 4.03 1suyA1 ILE 39 HB 0.02 0.04 0.08 -0.04 1.89 2.00 1suyA1 ILE 39 HG12 -0.00 0.00 -0.02 -0.04 1.49 1.43 1suyA1 ILE 39 HG13 -0.00 0.06 0.01 -0.04 1.21 1.24 1suyA1 ILE 39 HG23 0.21 -0.01 -0.02 -0.04 0.93 1.07 1suyA1 ILE 39 HD13 -0.07 -0.03 -0.21 -0.04 0.88 0.53 1suyA1 ASP 40 H 0.10 0.85 -0.14 -0.55 8.40 8.67 1suyA1 ASP 40 HA 0.17 0.02 0.45 -0.75 4.63 4.51 1suyA1 ASP 40 HB2 0.10 0.04 0.08 -0.04 2.71 2.88 1suyA1 ASP 40 HB3 0.06 0.02 0.12 -0.04 2.70 2.86 1suyA1 GLU 41 H 0.09 0.48 -0.30 -0.55 8.60 8.33 1suyA1 GLU 41 HA 0.04 0.02 0.43 -0.75 4.29 4.03 1suyA1 GLU 41 HB2 0.06 0.20 0.20 -0.04 2.09 2.51 1suyA1 GLU 41 HB3 0.11 0.04 0.17 -0.04 1.99 2.26 1suyA1 GLU 41 HG2 0.05 -0.02 -0.01 -0.04 2.34 2.31 1suyA1 GLU 41 HG3 0.05 -0.05 -0.11 -0.04 2.34 2.19 1suyA1 PHE 42 H 0.25 0.69 -0.10 -0.55 8.34 8.63 1suyA1 PHE 42 HA 0.08 -0.01 0.39 -0.75 4.62 4.33 1suyA1 PHE 42 HB2 0.10 0.03 0.04 -0.04 3.15 3.28 1suyA1 PHE 42 HB3 0.11 0.05 0.12 -0.04 3.06 3.31 1suyA1 PHE 42 HD2 0.15 0.02 -0.15 -0.04 7.28 7.27 1suyA1 PHE 42 HE2 0.13 0.02 -0.08 -0.04 7.38 7.41 1suyA1 PHE 42 HZ 0.06 -0.05 -0.08 -0.04 7.32 7.20 1suyA1 VAL 43 H 0.29 0.68 -0.16 -0.55 8.24 8.50 1suyA1 VAL 43 HA 0.16 -0.04 0.37 -0.75 4.13 3.88 1suyA1 VAL 43 HB 0.04 0.05 0.21 -0.04 2.12 2.39 1suyA1 VAL 43 HG13 -0.23 -0.03 -0.17 -0.04 0.97 0.51 1suyA1 VAL 43 HG23 0.19 -0.05 -0.02 -0.04 0.95 1.03 1suyA1 SER 44 H 0.03 0.69 -0.14 -0.55 8.46 8.50 1suyA1 SER 44 HA -0.02 0.01 0.40 -0.75 4.49 4.12 1suyA1 SER 44 HB2 -0.00 0.07 0.20 -0.04 3.95 4.18 1suyA1 SER 44 HB3 -0.03 -0.07 0.02 -0.04 3.93 3.82 1suyA1 LYS 45 H -0.01 0.62 -0.11 -0.55 8.42 8.36 1suyA1 LYS 45 HA 0.08 -0.00 0.44 -0.75 4.32 4.08 1suyA1 LYS 45 HB2 -0.10 0.12 0.16 -0.04 1.87 2.00 1suyA1 LYS 45 HB3 -0.04 -0.07 -0.01 -0.04 1.79 1.63 1suyA1 LYS 45 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.39 1suyA1 LYS 45 HG3 -0.01 0.16 0.09 -0.04 1.46 1.66 1suyA1 LYS 45 HD2 -0.00 -0.04 -0.00 -0.04 1.69 1.60 1suyA1 LYS 45 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.60 1suyA1 LYS 45 HE2 0.01 0.13 -0.14 -0.04 2.99 2.96 1suyA1 LYS 45 HE3 0.02 -0.06 -0.10 -0.04 2.99 2.81 1suyA1 ALA 46 H -0.20 0.81 -0.10 -0.55 8.40 8.37 1suyA1 ALA 46 HA -0.17 -0.07 0.32 -0.75 4.34 3.66 1suyA1 ALA 46 HB3 -0.25 0.00 0.05 -0.04 1.41 1.17 1suyA1 PHE 47 H 0.11 0.60 -0.21 -0.55 8.34 8.28 1suyA1 PHE 47 HA 0.05 0.04 0.42 -0.75 4.62 4.37 1suyA1 PHE 47 HB2 -0.35 0.00 0.11 -0.04 3.15 2.87 1suyA1 PHE 47 HB3 -0.08 0.06 0.20 -0.04 3.06 3.20 1suyA1 PHE 47 HD2 -0.73 -0.00 -0.18 -0.04 7.28 6.32 1suyA1 PHE 47 HE2 0.13 -0.01 -0.03 -0.04 7.38 7.42 1suyA1 PHE 47 HZ 0.08 0.05 0.01 -0.04 7.32 7.42 1suyA1 PHE 48 H 0.39 0.64 0.08 -0.55 8.34 8.90 1suyA1 PHE 48 HA 0.16 0.02 0.43 -0.75 4.62 4.48 1suyA1 PHE 48 HB2 0.10 0.05 0.16 -0.04 3.15 3.42 1suyA1 PHE 48 HB3 0.04 -0.02 0.15 -0.04 3.06 3.18 1suyA1 PHE 48 HD2 0.06 0.01 -0.07 -0.04 7.28 7.24 1suyA1 PHE 48 HE2 0.02 -0.02 -0.02 -0.04 7.38 7.32 1suyA1 PHE 48 HZ 0.02 -0.02 -0.00 -0.04 7.32 7.27 1suyA1 ALA 49 H 0.14 0.96 -0.10 -0.55 8.40 8.85 1suyA1 ALA 49 HA -0.04 0.00 0.42 -0.75 4.34 3.97 1suyA1 ALA 49 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 1suyA1 ASP 50 H -0.15 0.36 -1.21 -0.55 8.40 6.86 1suyA1 ASP 50 HA -0.17 0.10 0.31 -0.75 4.63 4.11 1suyA1 ASP 50 HB2 -0.18 0.04 -0.01 -0.04 2.71 2.52 1suyA1 ASP 50 HB3 -0.11 0.02 -0.05 -0.04 2.70 2.52 1suyA1 ILE 51 H -0.03 0.73 -0.26 -0.55 8.25 8.13 1suyA1 ILE 51 HA -0.03 -0.01 0.60 -0.75 4.18 3.99 1suyA1 ILE 51 HB -0.04 0.02 0.13 -0.04 1.89 1.97 1suyA1 ILE 51 HG12 -0.04 0.25 -0.18 -0.04 1.49 1.47 1suyA1 ILE 51 HG13 -0.10 -0.07 -0.08 -0.04 1.21 0.93 1suyA1 ILE 51 HG23 0.01 -0.04 -0.09 -0.04 0.93 0.77 1suyA1 ILE 51 HD13 -0.03 -0.04 -0.02 -0.04 0.88 0.75 1suyA1 SER 52 H -0.01 0.09 0.22 -0.55 8.46 8.21 1suyA1 SER 52 HA -0.03 0.24 0.67 -0.75 4.49 4.62 1suyA1 SER 52 HB2 -0.02 -0.14 0.13 -0.04 3.95 3.89 1suyA1 SER 52 HB3 -0.04 -0.02 0.14 -0.04 3.93 3.97 1suyA1 VAL 53 H 0.00 0.27 0.15 -0.55 8.24 8.12 1suyA1 VAL 53 HA 0.10 0.10 0.33 -0.75 4.13 3.90 1suyA1 VAL 53 HB 0.02 0.01 0.04 -0.04 2.12 2.15 1suyA1 VAL 53 HG13 0.05 -0.00 0.03 -0.04 0.97 1.01 1suyA1 VAL 53 HG23 0.06 0.05 0.06 -0.04 0.95 1.08 1suyA1 SER 54 H 0.00 0.06 -0.52 -0.55 8.46 7.46 1suyA1 SER 54 HA 0.00 0.09 0.33 -0.75 4.49 4.16 1suyA1 SER 54 HB2 -0.01 0.07 0.06 -0.04 3.95 4.04 1suyA1 SER 54 HB3 -0.01 0.01 0.08 -0.04 3.93 3.97 1suyA1 GLN 55 H 0.01 0.26 -0.07 -0.55 8.47 8.12 1suyA1 GLN 55 HA 0.00 0.02 0.42 -0.75 4.36 4.04 1suyA1 GLN 55 HB2 0.03 0.12 0.12 -0.04 2.15 2.38 1suyA1 GLN 55 HB3 0.03 0.03 -0.02 -0.04 2.02 2.02 1suyA1 GLN 55 HG2 0.00 -0.00 0.06 -0.04 2.40 2.41 1suyA1 GLN 55 HG3 0.00 -0.04 0.08 -0.04 2.39 2.39 1suyA1 GLN 55 HE21 -0.01 -0.03 0.06 -0.04 6.97 6.95 1suyA1 GLN 55 HE22 -0.01 0.06 0.03 -0.04 7.69 7.73 1suyA1 VAL 56 H 0.06 0.25 -0.34 -0.55 8.24 7.67 1suyA1 VAL 56 HA -0.03 0.02 0.34 -0.75 4.13 3.71 1suyA1 VAL 56 HB 0.08 0.11 0.11 -0.04 2.12 2.38 1suyA1 VAL 56 HG13 0.07 0.00 -0.03 -0.04 0.97 0.97 1suyA1 VAL 56 HG23 0.29 -0.03 -0.09 -0.04 0.95 1.08 1suyA1 LEU 57 H 0.01 0.81 -0.13 -0.55 8.37 8.52 1suyA1 LEU 57 HA -0.02 0.03 0.49 -0.75 4.35 4.09 1suyA1 LEU 57 HB2 0.00 0.06 0.17 -0.04 1.64 1.83 1suyA1 LEU 57 HB3 0.00 -0.06 0.03 -0.04 1.64 1.58 1suyA1 LEU 57 HG 0.01 0.11 0.06 -0.04 1.64 1.78 1suyA1 LEU 57 HD13 0.01 -0.13 -0.54 -0.04 0.93 0.22 1suyA1 LEU 57 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 1suyA1 GLU 58 H -0.00 1.08 0.19 -0.55 8.60 9.33 1suyA1 GLU 58 HA 0.01 0.03 0.50 -0.75 4.29 4.07 1suyA1 GLU 58 HB2 -0.01 -0.04 0.13 -0.04 2.09 2.12 1suyA1 GLU 58 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.93 1suyA1 GLU 58 HG2 0.00 -0.03 0.00 -0.04 2.34 2.28 1suyA1 GLU 58 HG3 0.00 0.20 -0.04 -0.04 2.34 2.46 1suyA1 ILE 59 H -0.04 0.97 0.16 -0.55 8.25 8.79 1suyA1 ILE 59 HA -0.06 -0.04 0.38 -0.75 4.18 3.71 1suyA1 ILE 59 HB -0.17 0.10 0.07 -0.04 1.89 1.85 1suyA1 ILE 59 HG12 -0.02 -0.06 0.04 -0.04 1.49 1.42 1suyA1 ILE 59 HG13 -0.02 0.01 0.15 -0.04 1.21 1.32 1suyA1 ILE 59 HG23 -0.11 -0.02 -0.08 -0.04 0.93 0.68 1suyA1 ILE 59 HD13 0.04 -0.02 -0.12 -0.04 0.88 0.74 1suyA1 HIS 60 H -0.08 0.36 -0.56 -0.55 8.41 7.59 1suyA1 HIS 60 HA -0.17 -0.02 0.38 -0.75 4.63 4.07 1suyA1 HIS 60 HB2 -0.20 0.09 0.17 -0.04 3.26 3.28 1suyA1 HIS 60 HB3 -0.07 0.20 0.20 -0.04 3.20 3.49 1suyA1 HIS 60 HD2 0.03 0.03 -0.20 -0.04 6.97 6.79 1suyA1 HIS 60 HE1 0.19 -0.10 -0.25 -0.04 7.75 7.55 1suyA1 VAL 61 H 0.10 0.47 -0.11 -0.55 8.24 8.15 1suyA1 VAL 61 HA 0.04 -0.02 0.39 -0.75 4.13 3.78 1suyA1 VAL 61 HB 0.01 0.09 0.18 -0.04 2.12 2.37 1suyA1 VAL 61 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.88 1suyA1 VAL 61 HG23 0.10 0.09 0.13 -0.04 0.95 1.23 1suyA1 GLU 62 H -0.04 0.50 -0.13 -0.55 8.60 8.38 1suyA1 GLU 62 HA -0.05 0.01 0.38 -0.75 4.29 3.87 1suyA1 GLU 62 HB2 -0.07 0.11 0.14 -0.04 2.09 2.24 1suyA1 GLU 62 HB3 -0.06 -0.03 0.03 -0.04 1.99 1.89 1suyA1 GLU 62 HG2 -0.03 0.27 0.05 -0.04 2.34 2.59 1suyA1 GLU 62 HG3 -0.03 -0.04 -0.00 -0.04 2.34 2.23 1suyA1 LEU 63 H -0.12 0.55 -0.08 -0.55 8.37 8.17 1suyA1 LEU 63 HA -0.22 0.01 0.44 -0.75 4.35 3.84 1suyA1 LEU 63 HB2 -0.08 0.03 0.13 -0.04 1.64 1.69 1suyA1 LEU 63 HB3 -0.13 0.11 0.15 -0.04 1.64 1.74 1suyA1 LEU 63 HG -0.27 -0.07 -0.12 -0.04 1.64 1.14 1suyA1 LEU 63 HD13 -0.24 -0.01 0.05 -0.04 0.93 0.69 1suyA1 LEU 63 HD23 0.16 0.00 -0.01 -0.04 0.89 1.01 1suyA1 MET 64 H -0.24 0.71 -0.14 -0.55 8.47 8.26 1suyA1 MET 64 HA -0.06 -0.05 0.45 -0.75 4.52 4.11 1suyA1 MET 64 HB2 -0.13 0.20 0.24 -0.04 2.15 2.42 1suyA1 MET 64 HB3 0.05 -0.08 0.04 -0.04 2.03 2.00 1suyA1 MET 64 HG2 -1.30 0.21 -0.04 -0.04 2.63 1.45 1suyA1 MET 64 HG3 -0.02 -0.06 -0.01 -0.04 2.56 2.43 1suyA1 MET 64 HE3 -0.39 0.06 0.01 -0.04 2.10 1.74 1suyA1 ASP 65 H -0.07 0.67 -0.18 -0.55 8.40 8.27 1suyA1 ASP 65 HA 0.01 -0.04 0.44 -0.75 4.63 4.28 1suyA1 ASP 65 HB2 -0.02 0.04 0.13 -0.04 2.71 2.82 1suyA1 ASP 65 HB3 -0.05 0.19 0.13 -0.04 2.70 2.92 1suyA1 THR 66 H -0.16 0.38 -0.46 -0.55 8.28 7.49 1suyA1 THR 66 HA -0.14 0.01 0.46 -0.75 4.39 3.97 1suyA1 THR 66 HB -0.66 0.14 0.19 -0.04 4.32 3.95 1suyA1 THR 66 HG23 -0.28 -0.03 0.03 -0.04 1.22 0.90 1suyA1 PHE 67 H -0.17 0.45 -0.07 -0.55 8.34 8.01 1suyA1 PHE 67 HA 0.05 0.05 0.52 -0.75 4.62 4.48 1suyA1 PHE 67 HB2 0.16 0.11 0.22 -0.04 3.15 3.59 1suyA1 PHE 67 HB3 0.30 -0.04 0.00 -0.04 3.06 3.28 1suyA1 PHE 67 HD2 -0.40 -0.01 -0.02 -0.04 7.28 6.81 1suyA1 PHE 67 HE2 -0.25 -0.01 -0.05 -0.04 7.38 7.02 1suyA1 PHE 67 HZ -0.05 -0.00 -0.03 -0.04 7.32 7.20 1suyA1 SER 68 H 0.18 0.64 0.05 -0.55 8.46 8.78 1suyA1 SER 68 HA 0.12 -0.00 0.41 -0.75 4.49 4.27 1suyA1 SER 68 HB2 0.07 -0.04 0.08 -0.04 3.95 4.02 1suyA1 SER 68 HB3 0.11 0.10 0.15 -0.04 3.93 4.25 1suyA1 LYS 69 H 0.03 0.49 -0.33 -0.55 8.42 8.05 1suyA1 LYS 69 HA 0.02 0.00 0.42 -0.75 4.32 4.00 1suyA1 LYS 69 HB2 -0.01 0.22 0.20 -0.04 1.87 2.24 1suyA1 LYS 69 HB3 -0.02 0.08 0.14 -0.04 1.79 1.95 1suyA1 LYS 69 HG2 -0.01 -0.02 -0.07 -0.04 1.46 1.32 1suyA1 LYS 69 HG3 0.00 -0.06 0.08 -0.04 1.46 1.44 1suyA1 LYS 69 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 1suyA1 LYS 69 HD3 -0.02 0.06 0.01 -0.04 1.68 1.68 1suyA1 LYS 69 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 1suyA1 LYS 69 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1suyA1 GLN 70 H 0.03 0.46 -0.15 -0.55 8.47 8.26 1suyA1 GLN 70 HA 0.02 0.01 0.42 -0.75 4.36 4.05 1suyA1 GLN 70 HB2 0.11 0.10 0.19 -0.04 2.15 2.51 1suyA1 GLN 70 HB3 0.06 -0.05 0.02 -0.04 2.02 2.02 1suyA1 GLN 70 HG2 -0.00 -0.07 0.06 -0.04 2.40 2.35 1suyA1 GLN 70 HG3 -0.03 0.44 0.22 -0.04 2.39 2.97 1suyA1 GLN 70 HE21 -0.04 -0.01 0.01 -0.04 6.97 6.89 1suyA1 GLN 70 HE22 -0.02 -0.03 -0.01 -0.04 7.69 7.59 1suyA1 LEU 71 H 0.10 0.66 -0.15 -0.55 8.37 8.43 1suyA1 LEU 71 HA 0.06 -0.04 0.31 -0.75 4.35 3.92 1suyA1 LEU 71 HB2 0.08 0.14 0.18 -0.04 1.64 2.00 1suyA1 LEU 71 HB3 0.05 0.06 0.02 -0.04 1.64 1.72 1suyA1 LEU 71 HG 0.06 0.10 -0.25 -0.04 1.64 1.50 1suyA1 LEU 71 HD13 0.13 0.06 -0.04 -0.04 0.93 1.04 1suyA1 LEU 71 HD23 0.13 -0.02 -0.16 -0.04 0.89 0.79 1suyA1 LYS 72 H 0.04 0.44 -0.39 -0.55 8.42 7.96 1suyA1 LYS 72 HA 0.02 0.02 0.53 -0.75 4.32 4.13 1suyA1 LYS 72 HB2 0.02 0.17 0.24 -0.04 1.87 2.25 1suyA1 LYS 72 HB3 0.02 -0.05 0.05 -0.04 1.79 1.77 1suyA1 LYS 72 HG2 0.02 -0.08 0.04 -0.04 1.46 1.40 1suyA1 LYS 72 HG3 0.03 0.35 0.13 -0.04 1.46 1.94 1suyA1 LYS 72 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.66 1suyA1 LYS 72 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 1suyA1 LYS 72 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.94 1suyA1 LYS 72 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.92 1suyA1 LEU 73 H 0.02 0.54 0.11 -0.55 8.37 8.49 1suyA1 LEU 73 HA 0.01 0.02 0.45 -0.75 4.35 4.08 1suyA1 LEU 73 HB2 0.01 0.03 0.14 -0.04 1.64 1.78 1suyA1 LEU 73 HB3 0.01 -0.04 0.07 -0.04 1.64 1.64 1suyA1 LEU 73 HG 0.01 0.20 0.14 -0.04 1.64 1.95 1suyA1 LEU 73 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.84 1suyA1 LEU 73 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 1suyA1 GLU 74 H 0.03 0.78 -0.21 -0.55 8.60 8.65 1suyA1 GLU 74 HA 0.02 0.11 0.70 -0.75 4.29 4.36 1suyA1 GLU 74 HB2 0.04 0.03 -0.10 -0.04 2.09 2.01 1suyA1 GLU 74 HB3 0.03 -0.06 0.02 -0.04 1.99 1.93 1suyA1 GLU 74 HG2 0.02 -0.00 -0.07 -0.04 2.34 2.25 1suyA1 GLU 74 HG3 0.03 0.01 -0.04 -0.04 2.34 2.30 1suyA1 GLY 75 H 0.02 0.13 -0.57 -0.55 8.43 7.46 1suyA1 GLY 75 HA2 0.02 0.01 0.43 -0.51 4.01 3.95 1suyA1 GLY 75 HA3 0.01 -0.05 0.37 -0.51 4.01 3.83 1suyA1 ARG 76 H 0.03 0.60 0.13 -0.55 8.46 8.66 1suyA1 ARG 76 HA 0.01 0.16 0.92 -0.75 4.34 4.67 1suyA1 ARG 76 HB2 0.04 -0.07 -0.04 -0.04 1.90 1.78 1suyA1 ARG 76 HB3 0.02 -0.04 -0.02 -0.04 1.80 1.71 1suyA1 ARG 76 HG2 0.02 0.13 -0.21 -0.04 1.67 1.56 1suyA1 ARG 76 HG3 0.03 -0.01 -0.49 -0.04 1.67 1.16 1suyA1 ARG 76 HD2 0.04 -0.02 -0.10 -0.04 3.22 3.09 1suyA1 ARG 76 HD3 0.04 -0.05 -0.07 -0.04 3.22 3.09 1suyA1 SER 77 H -0.00 0.18 0.12 -0.55 8.46 8.21 1suyA1 SER 77 HA -0.00 0.02 0.39 -0.75 4.49 4.14 1suyA1 SER 77 HB2 -0.02 0.10 0.18 -0.04 3.95 4.18 1suyA1 SER 77 HB3 -0.03 -0.01 0.17 -0.04 3.93 4.02 1suyA1 GLU 78 H 0.01 0.17 0.25 -0.55 8.60 8.48 1suyA1 GLU 78 HA 0.03 0.17 0.55 -0.75 4.29 4.29 1suyA1 GLU 78 HB2 0.04 -0.03 0.12 -0.04 2.09 2.18 1suyA1 GLU 78 HB3 0.04 0.12 0.13 -0.04 1.99 2.24 1suyA1 GLU 78 HG2 0.01 -0.02 0.15 -0.04 2.34 2.44 1suyA1 GLU 78 HG3 0.01 -0.03 -0.07 -0.04 2.34 2.21 1suyA1 ASP 79 H -0.02 0.06 -0.33 -0.55 8.40 7.57 1suyA1 ASP 79 HA -0.02 0.10 0.37 -0.75 4.63 4.32 1suyA1 ASP 79 HB2 -0.04 0.03 0.01 -0.04 2.71 2.66 1suyA1 ASP 79 HB3 -0.04 0.05 0.03 -0.04 2.70 2.70 1suyA1 ILE 80 H -0.07 0.28 -0.44 -0.55 8.25 7.47 1suyA1 ILE 80 HA -0.15 0.05 0.32 -0.75 4.18 3.65 1suyA1 ILE 80 HB -0.13 0.03 0.07 -0.04 1.89 1.83 1suyA1 ILE 80 HG12 -0.25 0.02 -0.11 -0.04 1.49 1.11 1suyA1 ILE 80 HG13 -0.20 -0.11 0.17 -0.04 1.21 1.03 1suyA1 ILE 80 HG23 -0.07 0.11 -0.07 -0.04 0.93 0.86 1suyA1 ILE 80 HD13 -0.13 0.02 0.01 -0.04 0.88 0.74 1suyA1 LEU 81 H -0.10 0.54 -0.86 -0.55 8.37 7.39 1suyA1 LEU 81 HA -0.51 -0.00 0.38 -0.75 4.35 3.46 1suyA1 LEU 81 HB2 -0.00 0.42 0.18 -0.04 1.64 2.20 1suyA1 LEU 81 HB3 0.04 -0.06 -0.02 -0.04 1.64 1.55 1suyA1 LEU 81 HG 0.33 -0.07 0.11 -0.04 1.64 1.98 1suyA1 LEU 81 HD13 0.18 -0.04 -0.04 -0.04 0.93 0.98 1suyA1 LEU 81 HD23 0.12 -0.00 0.04 -0.04 0.89 1.01 1suyA1 LEU 82 H -0.12 0.69 -0.31 -0.55 8.37 8.08 1suyA1 LEU 82 HA -0.04 0.02 0.41 -0.75 4.35 3.98 1suyA1 LEU 82 HB2 -0.02 -0.02 0.10 -0.04 1.64 1.66 1suyA1 LEU 82 HB3 -0.04 0.21 0.16 -0.04 1.64 1.92 1suyA1 LEU 82 HG 0.00 -0.06 -0.58 -0.04 1.64 0.96 1suyA1 LEU 82 HD13 0.01 0.00 -0.05 -0.04 0.93 0.86 1suyA1 LEU 82 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 1suyA1 ASP 83 H -0.24 0.54 -0.29 -0.55 8.40 7.86 1suyA1 ASP 83 HA -0.17 0.05 0.40 -0.75 4.63 4.16 1suyA1 ASP 83 HB2 -0.33 0.02 0.04 -0.04 2.71 2.39 1suyA1 ASP 83 HB3 0.34 0.04 0.14 -0.04 2.70 3.18 1suyA1 TYR 84 H -0.70 0.31 -0.16 -0.55 8.29 7.19 1suyA1 TYR 84 HA -0.08 0.05 0.41 -0.75 4.56 4.18 1suyA1 TYR 84 HB2 0.11 0.13 0.12 -0.04 3.06 3.38 1suyA1 TYR 84 HB3 0.13 -0.01 0.07 -0.04 2.98 3.14 1suyA1 TYR 84 HD2 -0.08 -0.00 0.03 -0.04 7.15 7.06 1suyA1 TYR 84 HE2 -0.32 -0.00 -0.03 -0.04 6.85 6.46 1suyA1 ARG 85 H 0.05 0.34 -0.29 -0.55 8.46 8.01 1suyA1 ARG 85 HA 0.01 0.03 0.47 -0.75 4.34 4.09 1suyA1 ARG 85 HB2 -0.00 0.18 0.18 -0.04 1.90 2.22 1suyA1 ARG 85 HB3 0.00 -0.02 0.05 -0.04 1.80 1.79 1suyA1 ARG 85 HG2 0.16 -0.05 0.01 -0.04 1.67 1.74 1suyA1 ARG 85 HG3 0.06 0.04 0.02 -0.04 1.67 1.75 1suyA1 ARG 85 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 1suyA1 ARG 85 HD3 0.08 -0.01 -0.00 -0.04 3.22 3.24 1suyA1 LEU 86 H -0.12 0.59 -0.08 -0.55 8.37 8.22 1suyA1 LEU 86 HA -0.05 0.02 0.47 -0.75 4.35 4.04 1suyA1 LEU 86 HB2 -0.30 0.11 0.21 -0.04 1.64 1.61 1suyA1 LEU 86 HB3 -0.02 -0.02 0.04 -0.04 1.64 1.60 1suyA1 LEU 86 HG -0.03 0.06 0.06 -0.04 1.64 1.69 1suyA1 LEU 86 HD13 0.08 -0.02 -0.05 -0.04 0.93 0.90 1suyA1 LEU 86 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 1suyA1 THR 87 H -0.33 0.63 -0.17 -0.55 8.28 7.85 1suyA1 THR 87 HA -0.29 0.05 0.53 -0.75 4.39 3.92 1suyA1 THR 87 HB -0.17 0.02 0.14 -0.04 4.32 4.26 1suyA1 THR 87 HG23 -0.32 -0.01 -0.10 -0.04 1.22 0.75 1suyA1 LEU 88 H -0.02 0.89 0.02 -0.55 8.37 8.72 1suyA1 LEU 88 HA 0.15 0.02 0.47 -0.75 4.35 4.24 1suyA1 LEU 88 HB2 -0.42 0.03 0.13 -0.04 1.64 1.34 1suyA1 LEU 88 HB3 -0.28 -0.01 0.22 -0.04 1.64 1.54 1suyA1 LEU 88 HG -0.98 -0.01 0.00 -0.04 1.64 0.61 1suyA1 LEU 88 HD13 -0.15 -0.02 -0.29 -0.04 0.93 0.43 1suyA1 LEU 88 HD23 0.01 -0.03 0.05 -0.04 0.89 0.88 1suyA1 ILE 89 H -0.06 0.71 -0.02 -0.55 8.25 8.33 1suyA1 ILE 89 HA -0.01 0.02 0.45 -0.75 4.18 3.88 1suyA1 ILE 89 HB -0.02 0.09 0.15 -0.04 1.89 2.08 1suyA1 ILE 89 HG12 -0.03 -0.06 0.04 -0.04 1.49 1.40 1suyA1 ILE 89 HG13 -0.06 0.06 0.15 -0.04 1.21 1.33 1suyA1 ILE 89 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 1suyA1 ILE 89 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.78 1suyA1 ASP 90 H -0.01 0.40 -0.31 -0.55 8.40 7.93 1suyA1 ASP 90 HA 0.05 0.02 0.41 -0.75 4.63 4.34 1suyA1 ASP 90 HB2 0.06 0.05 0.19 -0.04 2.71 2.98 1suyA1 ASP 90 HB3 0.05 0.04 0.25 -0.04 2.70 2.99 1suyA1 VAL 91 H 0.02 0.61 -0.24 -0.55 8.24 8.08 1suyA1 VAL 91 HA 0.11 -0.02 0.42 -0.75 4.13 3.88 1suyA1 VAL 91 HB 0.08 0.10 0.23 -0.04 2.12 2.49 1suyA1 VAL 91 HG13 -0.03 -0.03 -0.11 -0.04 0.97 0.75 1suyA1 VAL 91 HG23 -0.17 0.08 0.10 -0.04 0.95 0.92 1suyA1 ILE 92 H 0.08 0.61 -0.11 -0.55 8.25 8.28 1suyA1 ILE 92 HA 0.16 -0.03 0.39 -0.75 4.18 3.94 1suyA1 ILE 92 HB 0.05 0.12 0.15 -0.04 1.89 2.17 1suyA1 ILE 92 HG12 0.09 -0.12 0.03 -0.04 1.49 1.45 1suyA1 ILE 92 HG13 0.06 0.27 0.15 -0.04 1.21 1.65 1suyA1 ILE 92 HG23 0.08 -0.03 -0.07 -0.04 0.93 0.87 1suyA1 ILE 92 HD13 -0.00 -0.03 -0.06 -0.04 0.88 0.75 1suyA1 ALA 93 H 0.08 0.59 -0.28 -0.55 8.40 8.24 1suyA1 ALA 93 HA 0.09 -0.01 0.40 -0.75 4.34 4.06 1suyA1 ALA 93 HB3 0.07 0.04 0.09 -0.04 1.41 1.57 1suyA1 HIS 94 H 0.19 0.50 -0.31 -0.55 8.41 8.24 1suyA1 HIS 94 HA 0.04 0.04 0.50 -0.75 4.63 4.45 1suyA1 HIS 94 HB2 0.04 0.09 0.13 -0.04 3.26 3.48 1suyA1 HIS 94 HB3 0.07 0.07 0.20 -0.04 3.20 3.51 1suyA1 HIS 94 HD2 0.02 0.01 0.06 -0.04 6.97 7.01 1suyA1 HIS 94 HE1 0.02 -0.03 -0.14 -0.04 7.75 7.56 1suyA1 LEU 95 H 0.14 0.59 0.06 -0.55 8.37 8.62 1suyA1 LEU 95 HA -0.18 0.05 0.51 -0.75 4.35 3.98 1suyA1 LEU 95 HB2 0.04 0.03 0.11 -0.04 1.64 1.77 1suyA1 LEU 95 HB3 0.18 0.06 0.13 -0.04 1.64 1.97 1suyA1 LEU 95 HG 0.27 0.08 -0.55 -0.04 1.64 1.40 1suyA1 LEU 95 HD13 0.32 -0.02 -0.12 -0.04 0.93 1.07 1suyA1 LEU 95 HD23 0.22 0.16 0.12 -0.04 0.89 1.36 1suyA1 CYS 96 H 0.14 0.61 -0.15 -0.55 8.50 8.56 1suyA1 CYS 96 HA 0.42 -0.00 0.39 -0.75 4.58 4.64 1suyA1 CYS 96 HB2 0.15 0.11 0.13 -0.04 2.97 3.32 1suyA1 CYS 96 HB3 0.12 0.06 0.08 -0.04 2.97 3.19 1suyA1 GLU 97 H 0.07 0.33 -0.57 -0.55 8.60 7.89 1suyA1 GLU 97 HA 0.07 0.01 0.43 -0.75 4.29 4.05 1suyA1 GLU 97 HB2 0.08 0.10 0.17 -0.04 2.09 2.39 1suyA1 GLU 97 HB3 0.04 0.21 0.19 -0.04 1.99 2.39 1suyA1 GLU 97 HG2 0.06 -0.03 0.01 -0.04 2.34 2.34 1suyA1 GLU 97 HG3 0.02 -0.01 -0.15 -0.04 2.34 2.16 1suyA1 MET 98 H -0.09 0.34 -0.22 -0.55 8.47 7.96 1suyA1 MET 98 HA -0.13 0.01 0.39 -0.75 4.52 4.03 1suyA1 MET 98 HB2 -0.33 -0.05 0.06 -0.04 2.15 1.79 1suyA1 MET 98 HB3 -0.28 0.03 0.18 -0.04 2.03 1.92 1suyA1 MET 98 HG2 -0.35 -0.06 0.18 -0.04 2.63 2.36 1suyA1 MET 98 HG3 -0.42 0.05 -0.01 -0.04 2.56 2.13 1suyA1 MET 98 HE3 -0.36 -0.01 -0.08 -0.04 2.10 1.61 1suyA1 TYR 99 H 0.02 0.48 -0.26 -0.55 8.29 7.98 1suyA1 TYR 99 HA 0.31 0.02 0.36 -0.75 4.56 4.50 1suyA1 TYR 99 HB2 0.10 0.21 0.18 -0.04 3.06 3.50 1suyA1 TYR 99 HB3 0.11 -0.03 -0.04 -0.04 2.98 2.98 1suyA1 TYR 99 HD2 0.25 -0.02 -0.03 -0.04 7.15 7.31 1suyA1 TYR 99 HE2 -0.38 -0.02 -0.06 -0.04 6.85 6.35 1suyA1 ARG 100 H 0.17 0.41 -0.19 -0.55 8.46 8.29 1suyA1 ARG 100 HA 0.10 0.00 0.37 -0.75 4.34 4.06 1suyA1 ARG 100 HB2 0.08 0.01 0.16 -0.04 1.90 2.11 1suyA1 ARG 100 HB3 0.05 0.11 0.09 -0.04 1.80 2.02 1suyA1 ARG 100 HG2 0.04 0.03 0.01 -0.04 1.67 1.72 1suyA1 ARG 100 HG3 0.05 -0.05 0.07 -0.04 1.67 1.70 1suyA1 ARG 100 HD2 0.03 -0.04 0.01 -0.04 3.22 3.17 1suyA1 ARG 100 HD3 0.04 -0.02 0.02 -0.04 3.22 3.22 1suyA1 ARG 101 H 0.03 0.38 -0.35 -0.55 8.46 7.96 1suyA1 ARG 101 HA 0.01 0.05 0.51 -0.75 4.34 4.16 1suyA1 ARG 101 HB2 -0.06 0.13 0.14 -0.04 1.90 2.07 1suyA1 ARG 101 HB3 -0.04 -0.08 0.05 -0.04 1.80 1.69 1suyA1 ARG 101 HG2 0.00 -0.04 0.00 -0.04 1.67 1.59 1suyA1 ARG 101 HG3 -0.00 0.25 0.04 -0.04 1.67 1.92 1suyA1 ARG 101 HD2 -0.04 -0.02 -0.04 -0.04 3.22 3.07 1suyA1 ARG 101 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 1suyA1 SER 102 H 0.03 0.46 -0.21 -0.55 8.46 8.19 1suyA1 SER 102 HA -0.01 -0.01 0.45 -0.75 4.49 4.17 1suyA1 SER 102 HB2 0.28 -0.05 0.12 -0.04 3.95 4.25 1suyA1 SER 102 HB3 -0.14 -0.11 0.10 -0.04 3.93 3.75 1suyA1 ILE 103 H 0.06 0.19 -1.13 -0.55 8.25 6.82 1suyA1 ILE 103 HA 0.07 0.13 0.85 -0.75 4.18 4.48 1suyA1 ILE 103 HB 0.05 0.01 0.16 -0.04 1.89 2.07 1suyA1 ILE 103 HG12 0.14 0.03 -0.24 -0.04 1.49 1.37 1suyA1 ILE 103 HG13 0.09 0.05 0.19 -0.04 1.21 1.51 1suyA1 ILE 103 HG23 0.05 -0.03 -0.06 -0.04 0.93 0.85 1suyA1 ILE 103 HD13 0.08 -0.08 -0.10 -0.04 0.88 0.74 1suyA1 PRO 104 HA 0.02 0.06 0.44 -0.51 4.44 4.45 1suyA1 PRO 104 HB2 0.02 -0.03 0.02 -0.04 2.28 2.24 1suyA1 PRO 104 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 1suyA1 PRO 104 HG2 0.03 -0.04 0.14 -0.04 2.03 2.12 1suyA1 PRO 104 HG3 0.03 0.01 0.08 -0.04 2.03 2.11 1suyA1 PRO 104 HD2 0.05 0.05 0.26 -0.04 3.68 3.99 1suyA1 PRO 104 HD3 0.05 0.33 -0.02 -0.04 3.65 3.97 1suyA1 ARG 105 H 0.02 0.21 0.27 -0.55 8.46 8.40 1suyA1 ARG 105 HA 0.01 0.10 0.95 -0.75 4.34 4.65 1suyA1 ARG 105 HB2 0.01 0.02 0.12 -0.04 1.90 2.01 1suyA1 ARG 105 HB3 0.01 -0.05 0.08 -0.04 1.80 1.80 1suyA1 ARG 105 HG2 0.02 0.02 -0.69 -0.04 1.67 0.98 1suyA1 ARG 105 HG3 0.02 0.04 -0.01 -0.04 1.67 1.69 1suyA1 ARG 105 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.14 1suyA1 ARG 105 HD3 0.02 -0.01 -0.09 -0.04 3.22 3.10 1suyA1 GLU 106 H 0.01 0.06 0.13 -0.55 8.60 8.26 1suyA1 GLU 106 HA 0.01 0.09 0.39 -0.75 4.29 4.03 1suyA1 GLU 106 HB2 0.01 -0.00 0.06 -0.04 2.09 2.11 1suyA1 GLU 106 HB3 0.01 -0.09 0.12 -0.04 1.99 1.99 1suyA1 GLU 106 HG2 0.01 0.01 0.06 -0.04 2.34 2.37 1suyA1 GLU 106 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 1suyA1 VAL 107 H 0.01 0.04 0.07 -0.55 8.24 7.81 1suyA1 VAL 107 HA 0.01 0.01 0.16 -0.75 4.13 3.56 1suyA1 VAL 107 HB 0.01 0.01 0.22 -0.04 2.12 2.31 1suyA1 VAL 107 HG13 0.01 -0.11 -0.59 -0.04 0.97 0.23 1suyA1 VAL 107 HG23 0.01 -0.03 0.06 -0.04 0.95 0.94