============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 21 0.840 81.972 -7.375 0.484 -99.200 -91.000 HIS 43 0.900 74.958 -7.652 6.557 -99.200 -91.000 TYR 53 0.840 73.213 0.258 10.768 -99.200 -91.000 PHE 74 1.000 71.807 1.737 -12.300 -99.200 -91.000 TYR 75 0.840 72.543 7.819 -13.557 -99.200 -91.000 TYR 83 0.840 77.987 -1.491 -10.422 -99.200 -91.000 PHE 85 1.000 77.343 0.614 -3.378 -99.200 -91.000 PHE 92 1.000 82.593 6.056 21.011 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1raxA5 GLN 23 HA -0.01 -0.10 0.25 -0.75 4.36 3.74 1raxA5 GLN 23 HB2 0.01 -0.04 0.08 -0.04 2.15 2.16 1raxA5 GLN 23 HB3 0.01 0.03 -0.05 -0.04 2.02 1.97 1raxA5 GLN 23 HG2 0.01 -0.01 0.06 -0.04 2.40 2.42 1raxA5 GLN 23 HG3 0.01 -0.02 0.04 -0.04 2.39 2.37 1raxA5 GLN 23 HE21 0.04 -0.01 0.01 -0.04 6.97 6.96 1raxA5 GLN 23 HE22 0.05 -0.01 0.00 -0.04 7.69 7.69 1raxA5 GLN 24 H -0.02 0.06 0.09 -0.55 8.47 8.05 1raxA5 GLN 24 HA -0.01 0.15 0.81 -0.75 4.36 4.56 1raxA5 GLN 24 HB2 -0.03 -0.01 0.07 -0.04 2.15 2.14 1raxA5 GLN 24 HB3 -0.02 -0.06 0.11 -0.04 2.02 2.00 1raxA5 GLN 24 HG2 -0.02 0.05 -0.16 -0.04 2.40 2.23 1raxA5 GLN 24 HG3 -0.02 -0.03 -0.01 -0.04 2.39 2.29 1raxA5 GLN 24 HE21 -0.01 0.06 -0.12 -0.04 6.97 6.87 1raxA5 GLN 24 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.60 1raxA5 VAL 25 H -0.01 0.05 0.12 -0.55 8.24 7.84 1raxA5 VAL 25 HA 0.00 0.11 0.38 -0.75 4.13 3.86 1raxA5 VAL 25 HB -0.01 -0.02 0.01 -0.04 2.12 2.06 1raxA5 VAL 25 HG13 0.00 0.01 0.07 -0.04 0.97 1.01 1raxA5 VAL 25 HG23 -0.00 0.02 0.08 -0.04 0.95 1.01 1raxA5 GLY 26 H 0.01 0.06 0.15 -0.55 8.43 8.10 1raxA5 GLY 26 HA2 0.02 0.00 0.36 -0.51 4.01 3.88 1raxA5 GLY 26 HA3 -0.01 -0.03 0.48 -0.51 4.01 3.94 1raxA5 ASP 27 H -0.06 0.02 0.09 -0.55 8.40 7.90 1raxA5 ASP 27 HA -0.11 0.14 0.51 -0.75 4.63 4.42 1raxA5 ASP 27 HB2 0.04 0.03 0.01 -0.04 2.71 2.75 1raxA5 ASP 27 HB3 0.08 0.29 0.06 -0.04 2.70 3.08 1raxA5 CYS 28 H -0.25 0.28 0.22 -0.55 8.50 8.20 1raxA5 CYS 28 HA -0.50 0.19 1.06 -0.75 4.58 4.58 1raxA5 CYS 28 HB2 -0.16 0.05 0.01 -0.04 2.97 2.83 1raxA5 CYS 28 HB3 -0.16 -0.12 -0.05 -0.04 2.97 2.60 1raxA5 CYS 29 H -0.25 0.60 0.39 -0.55 8.50 8.69 1raxA5 CYS 29 HA -0.13 0.14 0.78 -0.75 4.58 4.61 1raxA5 CYS 29 HB2 -0.18 -0.06 -0.24 -0.04 2.97 2.46 1raxA5 CYS 29 HB3 0.19 0.03 -0.16 -0.04 2.97 2.98 1raxA5 ILE 30 H -0.10 0.20 0.18 -0.55 8.25 7.98 1raxA5 ILE 30 HA -0.05 0.23 1.07 -0.75 4.18 4.68 1raxA5 ILE 30 HB -0.07 -0.02 0.16 -0.04 1.89 1.92 1raxA5 ILE 30 HG12 -0.05 -0.00 -0.21 -0.04 1.49 1.19 1raxA5 ILE 30 HG13 -0.07 -0.12 -0.20 -0.04 1.21 0.78 1raxA5 ILE 30 HG23 -0.03 0.01 -0.16 -0.04 0.93 0.71 1raxA5 ILE 30 HD13 -0.05 0.01 -0.05 -0.04 0.88 0.74 1raxA5 ILE 31 H -0.03 0.51 0.37 -0.55 8.25 8.55 1raxA5 ILE 31 HA 0.17 0.24 0.88 -0.75 4.18 4.72 1raxA5 ILE 31 HB -0.39 0.06 -0.14 -0.04 1.89 1.37 1raxA5 ILE 31 HG12 -0.15 -0.04 -0.07 -0.04 1.49 1.19 1raxA5 ILE 31 HG13 -0.11 -0.01 -0.02 -0.04 1.21 1.03 1raxA5 ILE 31 HG23 -0.02 -0.02 -0.27 -0.04 0.93 0.57 1raxA5 ILE 31 HD13 -0.44 -0.01 -0.21 -0.04 0.88 0.18 1raxA5 ARG 32 H 0.24 0.56 0.28 -0.55 8.46 8.98 1raxA5 ARG 32 HA 0.07 0.26 0.96 -0.75 4.34 4.86 1raxA5 ARG 32 HB2 -0.09 -0.01 0.05 -0.04 1.90 1.81 1raxA5 ARG 32 HB3 0.02 0.23 0.30 -0.04 1.80 2.31 1raxA5 ARG 32 HG2 -0.18 -0.17 0.10 -0.04 1.67 1.37 1raxA5 ARG 32 HG3 -0.37 0.07 -0.18 -0.04 1.67 1.14 1raxA5 ARG 32 HD2 -1.57 -0.04 -0.04 -0.04 3.22 1.53 1raxA5 ARG 32 HD3 -0.79 0.01 -0.05 -0.04 3.22 2.35 1raxA5 VAL 33 H 0.19 0.64 0.26 -0.55 8.24 8.77 1raxA5 VAL 33 HA 0.33 0.35 1.10 -0.75 4.13 5.15 1raxA5 VAL 33 HB 0.17 -0.02 -0.01 -0.04 2.12 2.21 1raxA5 VAL 33 HG13 0.17 -0.00 -0.24 -0.04 0.97 0.85 1raxA5 VAL 33 HG23 0.04 -0.02 -0.37 -0.04 0.95 0.57 1raxA5 SER 34 H 0.24 0.57 0.38 -0.55 8.46 9.09 1raxA5 SER 34 HA 0.02 0.41 0.92 -0.75 4.49 5.08 1raxA5 SER 34 HB2 -1.30 -0.06 -0.07 -0.04 3.95 2.48 1raxA5 SER 34 HB3 -0.27 -0.01 0.04 -0.04 3.93 3.65 1raxA5 LEU 35 H -0.17 0.44 0.25 -0.55 8.37 8.34 1raxA5 LEU 35 HA -0.12 0.24 1.00 -0.75 4.35 4.72 1raxA5 LEU 35 HB2 -0.34 0.27 0.30 -0.04 1.64 1.82 1raxA5 LEU 35 HB3 -0.14 -0.13 0.04 -0.04 1.64 1.37 1raxA5 LEU 35 HG -0.13 0.00 0.07 -0.04 1.64 1.53 1raxA5 LEU 35 HD13 -0.74 0.02 -0.14 -0.04 0.93 0.03 1raxA5 LEU 35 HD23 -0.22 -0.00 0.02 -0.04 0.89 0.64 1raxA5 ASP 36 H -0.02 0.68 0.27 -0.55 8.40 8.78 1raxA5 ASP 36 HA -0.04 0.12 0.73 -0.75 4.63 4.68 1raxA5 ASP 36 HB2 -0.00 0.03 -0.14 -0.04 2.71 2.55 1raxA5 ASP 36 HB3 -0.01 -0.04 0.28 -0.04 2.70 2.89 1raxA5 VAL 37 H -0.04 0.38 -0.15 -0.55 8.24 7.88 1raxA5 VAL 37 HA -0.02 0.19 0.74 -0.75 4.13 4.29 1raxA5 VAL 37 HB -0.01 0.00 0.17 -0.04 2.12 2.24 1raxA5 VAL 37 HG13 -0.00 0.01 -0.07 -0.04 0.97 0.86 1raxA5 VAL 37 HG23 -0.03 -0.02 0.06 -0.04 0.95 0.91 1raxA5 ASP 38 H -0.03 0.09 -0.21 -0.55 8.40 7.69 1raxA5 ASP 38 HA -0.03 0.02 0.29 -0.75 4.63 4.15 1raxA5 ASP 38 HB2 -0.03 -0.00 -0.46 -0.04 2.71 2.18 1raxA5 ASP 38 HB3 -0.03 0.06 0.13 -0.04 2.70 2.82 1raxA5 ASN 39 H -0.03 0.12 -0.71 -0.55 8.53 7.37 1raxA5 ASN 39 HA -0.02 0.14 0.53 -0.75 4.76 4.65 1raxA5 ASN 39 HB2 -0.01 0.06 -0.34 -0.04 2.88 2.54 1raxA5 ASN 39 HB3 -0.01 0.01 -0.09 -0.04 2.79 2.66 1raxA5 ASN 39 HD21 -0.01 0.24 0.25 -0.04 7.03 7.47 1raxA5 ASN 39 HD22 -0.01 -0.03 0.07 -0.04 7.74 7.73 1raxA5 GLY 40 H -0.01 0.15 0.07 -0.55 8.43 8.09 1raxA5 GLY 40 HA2 0.00 0.03 0.39 -0.51 4.01 3.92 1raxA5 GLY 40 HA3 0.00 0.08 0.31 -0.51 4.01 3.89 1raxA5 ASN 41 H -0.03 0.30 0.39 -0.55 8.53 8.64 1raxA5 ASN 41 HA -0.09 0.13 0.54 -0.75 4.76 4.59 1raxA5 ASN 41 HB2 -0.07 -0.03 -0.66 -0.04 2.88 2.08 1raxA5 ASN 41 HB3 -0.13 -0.09 0.14 -0.04 2.79 2.67 1raxA5 ASN 41 HD21 -0.07 -0.04 0.01 -0.04 7.03 6.89 1raxA5 ASN 41 HD22 -0.08 -0.10 0.04 -0.04 7.74 7.56 1raxA5 MET 42 H -0.04 0.34 0.29 -0.55 8.47 8.52 1raxA5 MET 42 HA 0.04 -0.04 0.41 -0.75 4.52 4.18 1raxA5 MET 42 HB2 0.06 -0.00 0.00 -0.04 2.15 2.16 1raxA5 MET 42 HB3 0.08 -0.07 -0.42 -0.04 2.03 1.57 1raxA5 MET 42 HG2 0.42 0.17 0.21 -0.04 2.63 3.40 1raxA5 MET 42 HG3 0.10 -0.00 -0.26 -0.04 2.56 2.36 1raxA5 MET 42 HE3 0.16 0.01 -0.05 -0.04 2.10 2.17 1raxA5 TYR 43 H 0.15 0.08 0.11 -0.55 8.29 8.08 1raxA5 TYR 43 HA 0.10 0.17 0.72 -0.75 4.56 4.80 1raxA5 TYR 43 HB2 0.04 -0.06 0.13 -0.04 3.06 3.14 1raxA5 TYR 43 HB3 0.05 0.03 -0.05 -0.04 2.98 2.97 1raxA5 TYR 43 HD2 0.07 0.03 -0.19 -0.04 7.15 7.02 1raxA5 TYR 43 HE2 0.06 0.04 -0.08 -0.04 6.85 6.83 1raxA5 LYS 44 H 0.30 0.59 0.26 -0.55 8.42 9.02 1raxA5 LYS 44 HA 0.04 0.11 0.85 -0.75 4.32 4.56 1raxA5 LYS 44 HB2 0.15 0.20 0.18 -0.04 1.87 2.36 1raxA5 LYS 44 HB3 -0.04 -0.04 0.05 -0.04 1.79 1.72 1raxA5 LYS 44 HG2 -0.29 0.05 -0.17 -0.04 1.46 1.01 1raxA5 LYS 44 HG3 -0.74 0.01 -0.09 -0.04 1.46 0.59 1raxA5 LYS 44 HD2 -0.10 -0.06 0.08 -0.04 1.69 1.57 1raxA5 LYS 44 HD3 -0.06 0.03 -0.11 -0.04 1.68 1.49 1raxA5 LYS 44 HE2 -0.19 -0.01 -0.07 -0.04 2.99 2.68 1raxA5 LYS 44 HE3 -0.24 0.08 -0.04 -0.04 2.99 2.75 1raxA5 SER 45 H 0.01 0.20 0.20 -0.55 8.46 8.32 1raxA5 SER 45 HA 0.03 0.30 1.04 -0.75 4.49 5.10 1raxA5 SER 45 HB2 0.01 0.01 -0.09 -0.04 3.95 3.83 1raxA5 SER 45 HB3 -0.01 -0.03 0.08 -0.04 3.93 3.94 1raxA5 ILE 46 H -0.01 0.61 0.33 -0.55 8.25 8.64 1raxA5 ILE 46 HA -0.03 0.10 0.72 -0.75 4.18 4.22 1raxA5 ILE 46 HB -0.03 -0.01 0.01 -0.04 1.89 1.81 1raxA5 ILE 46 HG12 -0.01 0.04 -0.17 -0.04 1.49 1.32 1raxA5 ILE 46 HG13 -0.06 -0.06 -0.15 -0.04 1.21 0.90 1raxA5 ILE 46 HG23 -0.01 -0.00 -0.35 -0.04 0.93 0.53 1raxA5 ILE 46 HD13 -0.03 -0.03 -0.10 -0.04 0.88 0.67 1raxA5 LEU 47 H -0.04 0.17 0.17 -0.55 8.37 8.11 1raxA5 LEU 47 HA -0.06 0.24 0.89 -0.75 4.35 4.67 1raxA5 LEU 47 HB2 -0.05 -0.00 0.00 -0.04 1.64 1.55 1raxA5 LEU 47 HB3 -0.05 -0.02 0.04 -0.04 1.64 1.57 1raxA5 LEU 47 HG -0.08 0.07 -0.14 -0.04 1.64 1.44 1raxA5 LEU 47 HD13 -0.06 0.01 -0.12 -0.04 0.93 0.72 1raxA5 LEU 47 HD23 -0.08 -0.01 -0.21 -0.04 0.89 0.55 1raxA5 VAL 48 H -0.08 0.82 0.40 -0.55 8.24 8.83 1raxA5 VAL 48 HA -0.05 0.09 0.85 -0.75 4.13 4.27 1raxA5 VAL 48 HB -0.08 0.05 -0.08 -0.04 2.12 1.97 1raxA5 VAL 48 HG13 0.04 0.01 -0.11 -0.04 0.97 0.87 1raxA5 VAL 48 HG23 -0.04 -0.03 -0.08 -0.04 0.95 0.75 1raxA5 THR 49 H -0.04 0.14 0.17 -0.55 8.28 8.00 1raxA5 THR 49 HA -0.14 0.23 0.91 -0.75 4.39 4.64 1raxA5 THR 49 HB -0.05 0.04 0.03 -0.04 4.32 4.30 1raxA5 THR 49 HG23 -0.05 0.04 -0.14 -0.04 1.22 1.02 1raxA5 SER 50 H -0.10 0.64 0.29 -0.55 8.46 8.75 1raxA5 SER 50 HA 0.25 -0.01 0.33 -0.75 4.49 4.31 1raxA5 SER 50 HB2 0.19 0.04 0.04 -0.04 3.95 4.18 1raxA5 SER 50 HB3 0.15 0.16 0.19 -0.04 3.93 4.39 1raxA5 GLN 51 H 0.04 0.06 -0.15 -0.55 8.47 7.88 1raxA5 GLN 51 HA 0.06 0.09 0.31 -0.75 4.36 4.07 1raxA5 GLN 51 HB2 0.03 -0.05 0.09 -0.04 2.15 2.17 1raxA5 GLN 51 HB3 0.02 0.01 -0.06 -0.04 2.02 1.95 1raxA5 GLN 51 HG2 0.02 0.00 0.03 -0.04 2.40 2.42 1raxA5 GLN 51 HG3 0.03 0.06 0.12 -0.04 2.39 2.55 1raxA5 GLN 51 HE21 0.02 0.00 0.01 -0.04 6.97 6.96 1raxA5 GLN 51 HE22 0.02 0.01 0.01 -0.04 7.69 7.68 1raxA5 ASP 52 H 0.03 0.41 -0.32 -0.55 8.40 7.98 1raxA5 ASP 52 HA 0.01 -0.04 0.42 -0.75 4.63 4.27 1raxA5 ASP 52 HB2 0.00 -0.03 0.09 -0.04 2.71 2.73 1raxA5 ASP 52 HB3 -0.00 -0.22 0.23 -0.04 2.70 2.67 1raxA5 LYS 53 H 0.02 0.06 0.22 -0.55 8.42 8.16 1raxA5 LYS 53 HA 0.04 0.24 0.74 -0.75 4.32 4.59 1raxA5 LYS 53 HB2 0.03 0.21 0.19 -0.04 1.87 2.26 1raxA5 LYS 53 HB3 0.03 0.19 -0.05 -0.04 1.79 1.92 1raxA5 LYS 53 HG2 0.02 -0.05 0.08 -0.04 1.46 1.47 1raxA5 LYS 53 HG3 0.02 -0.20 0.03 -0.04 1.46 1.26 1raxA5 LYS 53 HD2 0.02 0.04 0.02 -0.04 1.69 1.72 1raxA5 LYS 53 HD3 0.02 0.08 0.01 -0.04 1.68 1.75 1raxA5 LYS 53 HE2 0.01 -0.07 -0.01 -0.04 2.99 2.88 1raxA5 LYS 53 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1raxA5 ALA 54 H 0.04 0.18 -0.13 -0.55 8.40 7.95 1raxA5 ALA 54 HA 0.05 0.03 0.44 -0.75 4.34 4.10 1raxA5 ALA 54 HB3 0.05 -0.00 0.19 -0.04 1.41 1.61 1raxA5 PRO 55 HA 0.04 0.16 0.27 -0.51 4.44 4.40 1raxA5 PRO 55 HB2 0.03 -0.00 0.01 -0.04 2.28 2.28 1raxA5 PRO 55 HB3 0.04 0.07 0.04 -0.04 2.02 2.13 1raxA5 PRO 55 HG2 0.02 -0.01 0.03 -0.04 2.03 2.03 1raxA5 PRO 55 HG3 0.03 0.07 0.10 -0.04 2.03 2.19 1raxA5 PRO 55 HD2 0.03 -0.02 0.04 -0.04 3.68 3.69 1raxA5 PRO 55 HD3 0.04 0.14 0.28 -0.04 3.65 4.07 1raxA5 ALA 56 H 0.02 0.26 -0.67 -0.55 8.40 7.45 1raxA5 ALA 56 HA 0.00 0.13 0.68 -0.75 4.34 4.40 1raxA5 ALA 56 HB3 0.00 0.00 0.14 -0.04 1.41 1.51 1raxA5 VAL 57 H -0.00 0.62 0.15 -0.55 8.24 8.46 1raxA5 VAL 57 HA -0.03 0.03 0.44 -0.75 4.13 3.82 1raxA5 VAL 57 HB -0.01 0.19 0.12 -0.04 2.12 2.37 1raxA5 VAL 57 HG13 -0.09 0.00 -0.16 -0.04 0.97 0.68 1raxA5 VAL 57 HG23 -0.05 -0.01 -0.04 -0.04 0.95 0.81 1raxA5 ILE 58 H 0.00 0.26 -0.56 -0.55 8.25 7.41 1raxA5 ILE 58 HA -0.02 0.09 0.44 -0.75 4.18 3.94 1raxA5 ILE 58 HB 0.01 0.01 -0.01 -0.04 1.89 1.87 1raxA5 ILE 58 HG12 0.05 -0.03 -0.18 -0.04 1.49 1.29 1raxA5 ILE 58 HG13 0.04 0.08 -0.08 -0.04 1.21 1.21 1raxA5 ILE 58 HG23 -0.06 0.04 -0.12 -0.04 0.93 0.75 1raxA5 ILE 58 HD13 0.09 -0.01 -0.29 -0.04 0.88 0.62 1raxA5 ARG 59 H -0.01 0.22 -0.32 -0.55 8.46 7.79 1raxA5 ARG 59 HA -0.03 0.04 0.41 -0.75 4.34 4.00 1raxA5 ARG 59 HB2 -0.01 0.11 0.26 -0.04 1.90 2.22 1raxA5 ARG 59 HB3 -0.01 0.16 0.23 -0.04 1.80 2.14 1raxA5 ARG 59 HG2 -0.01 -0.03 -0.01 -0.04 1.67 1.57 1raxA5 ARG 59 HG3 -0.01 -0.01 0.07 -0.04 1.67 1.68 1raxA5 ARG 59 HD2 -0.01 -0.02 0.04 -0.04 3.22 3.20 1raxA5 ARG 59 HD3 -0.01 -0.00 -0.06 -0.04 3.22 3.10 1raxA5 LYS 60 H -0.02 0.37 -0.33 -0.55 8.42 7.89 1raxA5 LYS 60 HA -0.02 0.08 0.44 -0.75 4.32 4.07 1raxA5 LYS 60 HB2 -0.02 0.04 0.09 -0.04 1.87 1.94 1raxA5 LYS 60 HB3 -0.02 0.08 0.08 -0.04 1.79 1.89 1raxA5 LYS 60 HG2 -0.02 0.02 -0.07 -0.04 1.46 1.35 1raxA5 LYS 60 HG3 -0.02 -0.01 0.05 -0.04 1.46 1.44 1raxA5 LYS 60 HD2 -0.03 0.07 0.04 -0.04 1.69 1.72 1raxA5 LYS 60 HD3 -0.03 -0.14 0.09 -0.04 1.68 1.56 1raxA5 LYS 60 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 1raxA5 LYS 60 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 1raxA5 ALA 61 H -0.01 0.44 -0.13 -0.55 8.40 8.16 1raxA5 ALA 61 HA 0.05 0.04 0.27 -0.75 4.34 3.94 1raxA5 ALA 61 HB3 0.04 0.04 0.02 -0.04 1.41 1.48 1raxA5 MET 62 H -0.04 0.42 -0.53 -0.55 8.47 7.77 1raxA5 MET 62 HA -0.06 0.07 0.36 -0.75 4.52 4.14 1raxA5 MET 62 HB2 -0.09 0.08 0.09 -0.04 2.15 2.19 1raxA5 MET 62 HB3 -0.11 -0.07 -0.17 -0.04 2.03 1.64 1raxA5 MET 62 HG2 -0.53 -0.05 -0.11 -0.04 2.63 1.90 1raxA5 MET 62 HG3 -0.32 0.09 -0.09 -0.04 2.56 2.20 1raxA5 MET 62 HE3 -0.05 -0.06 -0.25 -0.04 2.10 1.69 1raxA5 ASP 63 H -0.03 0.52 -0.06 -0.55 8.40 8.28 1raxA5 ASP 63 HA -0.02 -0.05 0.41 -0.75 4.63 4.22 1raxA5 ASP 63 HB2 -0.02 0.08 0.20 -0.04 2.71 2.93 1raxA5 ASP 63 HB3 -0.02 0.13 0.16 -0.04 2.70 2.93 1raxA5 LYS 64 H -0.03 0.33 -0.61 -0.55 8.42 7.56 1raxA5 LYS 64 HA -0.08 0.01 0.40 -0.75 4.32 3.90 1raxA5 LYS 64 HB2 -0.06 0.10 0.09 -0.04 1.87 1.97 1raxA5 LYS 64 HB3 -0.30 0.05 -0.04 -0.04 1.79 1.46 1raxA5 LYS 64 HG2 -0.09 -0.05 -0.00 -0.04 1.46 1.28 1raxA5 LYS 64 HG3 -0.11 -0.04 0.06 -0.04 1.46 1.34 1raxA5 LYS 64 HD2 -0.05 -0.06 -0.04 -0.04 1.69 1.50 1raxA5 LYS 64 HD3 -0.04 0.12 -0.05 -0.04 1.68 1.67 1raxA5 LYS 64 HE2 -0.03 0.08 0.05 -0.04 2.99 3.05 1raxA5 LYS 64 HE3 -0.04 -0.02 0.04 -0.04 2.99 2.92 1raxA5 HIS 65 H 0.04 0.31 -0.20 -0.55 8.41 8.03 1raxA5 HIS 65 HA -0.01 0.09 0.56 -0.75 4.63 4.51 1raxA5 HIS 65 HB2 -0.05 0.04 0.12 -0.04 3.26 3.34 1raxA5 HIS 65 HB3 -0.01 -0.08 0.08 -0.04 3.20 3.15 1raxA5 HIS 65 HD2 -0.00 -0.06 0.05 -0.04 6.97 6.91 1raxA5 HIS 65 HE1 0.03 0.14 0.06 -0.04 7.75 7.93 1raxA5 ASN 66 H 0.01 0.25 -0.54 -0.55 8.53 7.71 1raxA5 ASN 66 HA 0.01 -0.02 0.32 -0.75 4.76 4.31 1raxA5 ASN 66 HB2 0.03 0.13 -0.31 -0.04 2.88 2.69 1raxA5 ASN 66 HB3 0.02 -0.10 0.19 -0.04 2.79 2.86 1raxA5 ASN 66 HD21 0.01 -0.06 0.03 -0.04 7.03 6.97 1raxA5 ASN 66 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.69 1raxA5 LEU 67 H 0.01 0.30 -0.17 -0.55 8.37 7.96 1raxA5 LEU 67 HA 0.05 0.17 0.80 -0.75 4.35 4.61 1raxA5 LEU 67 HB2 -0.09 -0.00 -0.01 -0.04 1.64 1.50 1raxA5 LEU 67 HB3 0.03 -0.04 0.10 -0.04 1.64 1.70 1raxA5 LEU 67 HG 0.06 0.17 -0.47 -0.04 1.64 1.35 1raxA5 LEU 67 HD13 -0.09 -0.01 -0.08 -0.04 0.93 0.71 1raxA5 LEU 67 HD23 0.09 0.00 -0.02 -0.04 0.89 0.92 1raxA5 GLU 68 H 0.02 0.19 -0.32 -0.55 8.60 7.94 1raxA5 GLU 68 HA 0.02 0.16 0.34 -0.75 4.29 4.05 1raxA5 GLU 68 HB2 0.02 0.01 -0.03 -0.04 2.09 2.05 1raxA5 GLU 68 HB3 0.02 0.02 0.01 -0.04 1.99 1.99 1raxA5 GLU 68 HG2 0.01 -0.06 -0.04 -0.04 2.34 2.21 1raxA5 GLU 68 HG3 0.01 0.02 -0.01 -0.04 2.34 2.32 1raxA5 GLU 69 H 0.05 0.04 -0.52 -0.55 8.60 7.62 1raxA5 GLU 69 HA 0.04 0.00 0.31 -0.75 4.29 3.89 1raxA5 GLU 69 HB2 0.05 -0.02 0.02 -0.04 2.09 2.10 1raxA5 GLU 69 HB3 0.05 -0.00 0.05 -0.04 1.99 2.04 1raxA5 GLU 69 HG2 0.11 0.06 -0.11 -0.04 2.34 2.35 1raxA5 GLU 69 HG3 0.12 0.04 -0.21 -0.04 2.34 2.24 1raxA5 GLU 70 H 0.10 0.38 -0.44 -0.55 8.60 8.08 1raxA5 GLU 70 HA 0.06 0.09 0.66 -0.75 4.29 4.35 1raxA5 GLU 70 HB2 0.22 0.05 -0.08 -0.04 2.09 2.24 1raxA5 GLU 70 HB3 0.12 -0.08 0.08 -0.04 1.99 2.06 1raxA5 GLU 70 HG2 0.05 0.28 -0.17 -0.04 2.34 2.45 1raxA5 GLU 70 HG3 0.05 -0.05 -0.26 -0.04 2.34 2.04 1raxA5 GLU 71 H 0.09 0.04 0.10 -0.55 8.60 8.29 1raxA5 GLU 71 HA 0.05 0.22 0.62 -0.75 4.29 4.43 1raxA5 GLU 71 HB2 0.05 -0.00 0.11 -0.04 2.09 2.21 1raxA5 GLU 71 HB3 0.06 -0.15 0.08 -0.04 1.99 1.93 1raxA5 GLU 71 HG2 0.03 0.08 0.06 -0.04 2.34 2.46 1raxA5 GLU 71 HG3 0.03 0.03 0.01 -0.04 2.34 2.37 1raxA5 PRO 72 HA 0.06 0.17 0.35 -0.51 4.44 4.51 1raxA5 PRO 72 HB2 0.04 0.02 0.02 -0.04 2.28 2.32 1raxA5 PRO 72 HB3 0.01 0.06 0.05 -0.04 2.02 2.10 1raxA5 PRO 72 HG2 0.04 -0.06 0.13 -0.04 2.03 2.10 1raxA5 PRO 72 HG3 0.02 0.09 0.11 -0.04 2.03 2.21 1raxA5 PRO 72 HD2 0.04 0.08 0.24 -0.04 3.68 3.99 1raxA5 PRO 72 HD3 0.02 0.21 0.18 -0.04 3.65 4.01 1raxA5 GLU 73 H 0.07 0.13 -0.04 -0.55 8.60 8.20 1raxA5 GLU 73 HA 0.06 0.08 0.38 -0.75 4.29 4.06 1raxA5 GLU 73 HB2 0.03 0.04 0.04 -0.04 2.09 2.16 1raxA5 GLU 73 HB3 0.04 0.00 0.11 -0.04 1.99 2.10 1raxA5 GLU 73 HG2 0.04 0.02 0.02 -0.04 2.34 2.37 1raxA5 GLU 73 HG3 0.07 -0.17 -0.15 -0.04 2.34 2.04 1raxA5 ASP 74 H 0.14 0.13 -0.81 -0.55 8.40 7.32 1raxA5 ASP 74 HA -0.01 0.16 0.60 -0.75 4.63 4.63 1raxA5 ASP 74 HB2 0.05 -0.11 -0.01 -0.04 2.71 2.59 1raxA5 ASP 74 HB3 0.02 0.10 0.04 -0.04 2.70 2.82 1raxA5 TYR 75 H 0.14 0.38 -0.53 -0.55 8.29 7.74 1raxA5 TYR 75 HA 0.02 0.14 0.94 -0.75 4.56 4.90 1raxA5 TYR 75 HB2 0.02 0.11 0.00 -0.04 3.06 3.15 1raxA5 TYR 75 HB3 0.02 -0.04 -0.11 -0.04 2.98 2.80 1raxA5 TYR 75 HD2 0.01 0.06 -0.35 -0.04 7.15 6.82 1raxA5 TYR 75 HE2 -0.01 -0.02 -0.18 -0.04 6.85 6.60 1raxA5 GLU 76 H 0.09 0.65 0.28 -0.55 8.60 9.07 1raxA5 GLU 76 HA 0.08 0.13 0.86 -0.75 4.29 4.60 1raxA5 GLU 76 HB2 0.04 0.01 0.03 -0.04 2.09 2.13 1raxA5 GLU 76 HB3 0.03 0.00 -0.06 -0.04 1.99 1.93 1raxA5 GLU 76 HG2 0.04 -0.11 0.04 -0.04 2.34 2.28 1raxA5 GLU 76 HG3 0.02 -0.01 -0.11 -0.04 2.34 2.20 1raxA5 LEU 77 H 0.08 0.21 0.24 -0.55 8.37 8.36 1raxA5 LEU 77 HA 0.13 0.32 1.02 -0.75 4.35 5.07 1raxA5 LEU 77 HB2 0.10 -0.01 0.05 -0.04 1.64 1.75 1raxA5 LEU 77 HB3 0.14 -0.04 0.01 -0.04 1.64 1.72 1raxA5 LEU 77 HG 0.19 0.10 -0.02 -0.04 1.64 1.86 1raxA5 LEU 77 HD13 0.07 -0.00 -0.18 -0.04 0.93 0.78 1raxA5 LEU 77 HD23 0.23 -0.02 -0.16 -0.04 0.89 0.90 1raxA5 LEU 78 H 0.12 0.59 0.43 -0.55 8.37 8.97 1raxA5 LEU 78 HA 0.02 0.21 1.17 -0.75 4.35 4.99 1raxA5 LEU 78 HB2 0.02 -0.13 0.10 -0.04 1.64 1.60 1raxA5 LEU 78 HB3 -0.01 0.06 0.05 -0.04 1.64 1.70 1raxA5 LEU 78 HG 0.01 -0.03 -0.13 -0.04 1.64 1.45 1raxA5 LEU 78 HD13 0.02 0.06 -0.17 -0.04 0.93 0.80 1raxA5 LEU 78 HD23 0.05 0.03 -0.34 -0.04 0.89 0.58 1raxA5 GLN 79 H -0.10 0.38 0.18 -0.55 8.47 8.39 1raxA5 GLN 79 HA -0.76 0.32 1.11 -0.75 4.36 4.27 1raxA5 GLN 79 HB2 -0.28 -0.01 -0.02 -0.04 2.15 1.81 1raxA5 GLN 79 HB3 -0.22 -0.13 0.09 -0.04 2.02 1.72 1raxA5 GLN 79 HG2 -0.69 0.21 0.11 -0.04 2.40 1.98 1raxA5 GLN 79 HG3 -1.10 -0.01 0.02 -0.04 2.39 1.25 1raxA5 GLN 79 HE21 -0.33 0.35 0.06 -0.04 6.97 7.01 1raxA5 GLN 79 HE22 -0.22 0.18 -0.13 -0.04 7.69 7.48 1raxA5 ILE 80 H -0.34 0.70 0.17 -0.55 8.25 8.22 1raxA5 ILE 80 HA -0.09 0.16 0.93 -0.75 4.18 4.43 1raxA5 ILE 80 HB -0.05 -0.07 -0.01 -0.04 1.89 1.71 1raxA5 ILE 80 HG12 0.00 0.05 -0.19 -0.04 1.49 1.32 1raxA5 ILE 80 HG13 -0.05 -0.08 -0.43 -0.04 1.21 0.61 1raxA5 ILE 80 HG23 -0.00 0.04 -0.23 -0.04 0.93 0.69 1raxA5 ILE 80 HD13 0.08 -0.04 -0.36 -0.04 0.88 0.51 1raxA5 LEU 81 H -0.07 0.52 0.23 -0.55 8.37 8.50 1raxA5 LEU 81 HA -0.08 0.10 0.81 -0.75 4.35 4.42 1raxA5 LEU 81 HB2 -0.05 -0.14 0.12 -0.04 1.64 1.53 1raxA5 LEU 81 HB3 -0.06 -0.01 0.01 -0.04 1.64 1.54 1raxA5 LEU 81 HG -0.08 -0.04 -0.07 -0.04 1.64 1.41 1raxA5 LEU 81 HD13 -0.16 0.01 -0.48 -0.04 0.93 0.27 1raxA5 LEU 81 HD23 -0.07 0.04 -0.18 -0.04 0.89 0.64 1raxA5 SER 82 H -0.04 0.07 0.19 -0.55 8.46 8.13 1raxA5 SER 82 HA -0.02 0.25 0.78 -0.75 4.49 4.75 1raxA5 SER 82 HB2 -0.01 0.09 0.10 -0.04 3.95 4.09 1raxA5 SER 82 HB3 -0.02 0.01 0.10 -0.04 3.93 3.98 1raxA5 ASP 83 H -0.01 0.15 0.11 -0.55 8.40 8.10 1raxA5 ASP 83 HA 0.00 0.11 0.33 -0.75 4.63 4.32 1raxA5 ASP 83 HB2 -0.00 -0.13 0.14 -0.04 2.71 2.67 1raxA5 ASP 83 HB3 0.00 0.08 0.04 -0.04 2.70 2.77 1raxA5 ASP 84 H -0.01 0.04 -0.09 -0.55 8.40 7.80 1raxA5 ASP 84 HA -0.01 0.24 0.70 -0.75 4.63 4.82 1raxA5 ASP 84 HB2 -0.01 -0.05 0.03 -0.04 2.71 2.64 1raxA5 ASP 84 HB3 -0.01 0.02 0.10 -0.04 2.70 2.77 1raxA5 ARG 85 H -0.02 0.12 -0.56 -0.55 8.46 7.45 1raxA5 ARG 85 HA -0.02 0.15 0.70 -0.75 4.34 4.42 1raxA5 ARG 85 HB2 -0.02 -0.14 0.11 -0.04 1.90 1.81 1raxA5 ARG 85 HB3 -0.03 -0.13 0.10 -0.04 1.80 1.70 1raxA5 ARG 85 HG2 -0.02 0.10 0.01 -0.04 1.67 1.72 1raxA5 ARG 85 HG3 -0.02 -0.02 -0.02 -0.04 1.67 1.57 1raxA5 ARG 85 HD2 -0.03 -0.03 -0.03 -0.04 3.22 3.09 1raxA5 ARG 85 HD3 -0.02 0.06 -0.02 -0.04 3.22 3.19 1raxA5 LYS 86 H -0.02 0.28 0.23 -0.55 8.42 8.35 1raxA5 LYS 86 HA -0.05 0.24 0.95 -0.75 4.32 4.70 1raxA5 LYS 86 HB2 -0.02 0.02 0.01 -0.04 1.87 1.84 1raxA5 LYS 86 HB3 -0.02 0.02 -0.10 -0.04 1.79 1.65 1raxA5 LYS 86 HG2 -0.03 -0.01 -0.17 -0.04 1.46 1.21 1raxA5 LYS 86 HG3 -0.02 0.07 -0.34 -0.04 1.46 1.12 1raxA5 LYS 86 HD2 -0.01 0.03 -0.18 -0.04 1.69 1.49 1raxA5 LYS 86 HD3 -0.01 -0.00 -0.11 -0.04 1.68 1.51 1raxA5 LYS 86 HE2 -0.01 -0.01 -0.11 -0.04 2.99 2.82 1raxA5 LYS 86 HE3 -0.00 -0.02 -0.16 -0.04 2.99 2.77 1raxA5 LEU 87 H -0.07 0.71 0.38 -0.55 8.37 8.85 1raxA5 LEU 87 HA -0.03 0.15 0.92 -0.75 4.35 4.64 1raxA5 LEU 87 HB2 -0.08 0.07 0.14 -0.04 1.64 1.73 1raxA5 LEU 87 HB3 -0.04 0.10 0.06 -0.04 1.64 1.71 1raxA5 LEU 87 HG -0.04 -0.02 -0.14 -0.04 1.64 1.40 1raxA5 LEU 87 HD13 -0.05 -0.02 -0.00 -0.04 0.93 0.82 1raxA5 LEU 87 HD23 -0.02 0.03 0.13 -0.04 0.89 0.99 1raxA5 LYS 88 H -0.01 0.14 0.24 -0.55 8.42 8.24 1raxA5 LYS 88 HA 0.02 0.24 1.02 -0.75 4.32 4.84 1raxA5 LYS 88 HB2 0.00 -0.04 0.09 -0.04 1.87 1.88 1raxA5 LYS 88 HB3 0.01 -0.01 0.01 -0.04 1.79 1.76 1raxA5 LYS 88 HG2 0.02 0.00 -0.00 -0.04 1.46 1.44 1raxA5 LYS 88 HG3 0.02 0.09 0.10 -0.04 1.46 1.64 1raxA5 LYS 88 HD2 0.01 0.02 -0.07 -0.04 1.69 1.61 1raxA5 LYS 88 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.57 1raxA5 LYS 88 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1raxA5 LYS 88 HE3 0.01 0.01 -0.03 -0.04 2.99 2.95 1raxA5 ILE 89 H 0.05 0.56 0.38 -0.55 8.25 8.69 1raxA5 ILE 89 HA 0.06 0.23 0.93 -0.75 4.18 4.64 1raxA5 ILE 89 HB 0.10 -0.03 0.12 -0.04 1.89 2.04 1raxA5 ILE 89 HG12 0.07 -0.06 -0.49 -0.04 1.49 0.97 1raxA5 ILE 89 HG13 0.15 -0.03 -0.59 -0.04 1.21 0.69 1raxA5 ILE 89 HG23 0.11 0.04 -0.07 -0.04 0.93 0.96 1raxA5 ILE 89 HD13 0.30 0.00 -0.24 -0.04 0.88 0.89 1raxA5 PRO 90 HA 0.03 0.11 0.44 -0.51 4.44 4.51 1raxA5 PRO 90 HB2 0.03 -0.20 0.12 -0.04 2.28 2.20 1raxA5 PRO 90 HB3 0.03 0.11 0.16 -0.04 2.02 2.27 1raxA5 PRO 90 HG2 0.05 -0.05 0.05 -0.04 2.03 2.04 1raxA5 PRO 90 HG3 0.04 0.10 0.09 -0.04 2.03 2.22 1raxA5 PRO 90 HD2 0.06 0.15 0.24 -0.04 3.68 4.10 1raxA5 PRO 90 HD3 0.04 0.24 0.26 -0.04 3.65 4.15 1raxA5 GLU 91 H 0.03 0.16 0.21 -0.55 8.60 8.45 1raxA5 GLU 91 HA 0.04 0.17 0.54 -0.75 4.29 4.29 1raxA5 GLU 91 HB2 0.03 0.00 0.09 -0.04 2.09 2.17 1raxA5 GLU 91 HB3 0.03 0.03 0.16 -0.04 1.99 2.16 1raxA5 GLU 91 HG2 0.03 0.10 0.01 -0.04 2.34 2.44 1raxA5 GLU 91 HG3 0.03 -0.03 0.11 -0.04 2.34 2.41 1raxA5 ASN 92 H 0.03 0.04 -0.02 -0.55 8.53 8.04 1raxA5 ASN 92 HA 0.03 0.06 0.62 -0.75 4.76 4.72 1raxA5 ASN 92 HB2 0.02 -0.00 -0.26 -0.04 2.88 2.60 1raxA5 ASN 92 HB3 0.02 0.01 0.04 -0.04 2.79 2.81 1raxA5 ASN 92 HD21 0.03 0.03 0.13 -0.04 7.03 7.19 1raxA5 ASN 92 HD22 0.02 0.03 0.06 -0.04 7.74 7.81 1raxA5 ALA 93 H 0.05 0.05 -0.08 -0.55 8.40 7.87 1raxA5 ALA 93 HA 0.04 0.17 0.87 -0.75 4.34 4.67 1raxA5 ALA 93 HB3 0.05 0.01 0.01 -0.04 1.41 1.44 1raxA5 ASN 94 H 0.07 0.13 0.07 -0.55 8.53 8.25 1raxA5 ASN 94 HA 0.10 0.37 0.44 -0.75 4.76 4.91 1raxA5 ASN 94 HB2 0.17 -0.08 0.10 -0.04 2.88 3.03 1raxA5 ASN 94 HB3 0.23 -0.05 0.07 -0.04 2.79 3.00 1raxA5 ASN 94 HD21 0.10 -0.02 -0.02 -0.04 7.03 7.04 1raxA5 ASN 94 HD22 0.05 -0.01 -0.03 -0.04 7.74 7.71 1raxA5 VAL 95 H 0.09 0.32 0.10 -0.55 8.24 8.20 1raxA5 VAL 95 HA 0.12 0.08 0.30 -0.75 4.13 3.87 1raxA5 VAL 95 HB 0.05 -0.09 -0.06 -0.04 2.12 1.97 1raxA5 VAL 95 HG13 -0.05 0.01 -0.22 -0.04 0.97 0.66 1raxA5 VAL 95 HG23 0.04 0.01 -0.24 -0.04 0.95 0.72 1raxA5 PHE 96 H 0.23 0.14 -0.31 -0.55 8.34 7.84 1raxA5 PHE 96 HA 0.03 0.07 0.13 -0.75 4.62 4.10 1raxA5 PHE 96 HB2 0.02 -0.05 -0.17 -0.04 3.15 2.91 1raxA5 PHE 96 HB3 0.05 -0.02 -0.09 -0.04 3.06 2.97 1raxA5 PHE 96 HD2 0.04 -0.03 -0.10 -0.04 7.28 7.15 1raxA5 PHE 96 HE2 0.02 0.01 -0.10 -0.04 7.38 7.27 1raxA5 PHE 96 HZ -0.03 0.03 -0.09 -0.04 7.32 7.19 1raxA5 TYR 97 H 0.21 0.20 -0.70 -0.55 8.29 7.45 1raxA5 TYR 97 HA -0.15 0.16 0.76 -0.75 4.56 4.58 1raxA5 TYR 97 HB2 0.04 -0.07 -0.01 -0.04 3.06 2.97 1raxA5 TYR 97 HB3 -0.00 -0.03 0.01 -0.04 2.98 2.92 1raxA5 TYR 97 HD2 0.01 -0.03 0.01 -0.04 7.15 7.10 1raxA5 TYR 97 HE2 -0.00 -0.02 -0.02 -0.04 6.85 6.77 1raxA5 ALA 98 H 0.11 0.47 -0.05 -0.55 8.40 8.38 1raxA5 ALA 98 HA 0.07 0.10 0.64 -0.75 4.34 4.40 1raxA5 ALA 98 HB3 0.09 -0.05 -0.15 -0.04 1.41 1.26 1raxA5 MET 99 H 0.02 0.27 -0.25 -0.55 8.47 7.97 1raxA5 MET 99 HA -0.02 0.08 0.78 -0.75 4.52 4.61 1raxA5 MET 99 HB2 -0.01 0.10 -0.16 -0.04 2.15 2.04 1raxA5 MET 99 HB3 0.10 -0.02 -0.08 -0.04 2.03 1.98 1raxA5 MET 99 HG2 0.44 -0.11 -0.19 -0.04 2.63 2.73 1raxA5 MET 99 HG3 0.18 -0.09 -0.12 -0.04 2.56 2.49 1raxA5 MET 99 HE3 0.14 -0.04 -0.17 -0.04 2.10 1.99 1raxA5 ASN 100 H -0.08 0.13 0.03 -0.55 8.53 8.06 1raxA5 ASN 100 HA -0.07 -0.03 0.35 -0.75 4.76 4.25 1raxA5 ASN 100 HB2 -0.12 0.03 0.07 -0.04 2.88 2.83 1raxA5 ASN 100 HB3 -0.08 -0.03 -0.07 -0.04 2.79 2.56 1raxA5 ASN 100 HD21 -0.04 0.02 -0.03 -0.04 7.03 6.94 1raxA5 ASN 100 HD22 -0.06 -0.02 -0.05 -0.04 7.74 7.57 1raxA5 SER 101 H -0.09 0.10 0.20 -0.55 8.46 8.13 1raxA5 SER 101 HA -0.21 0.21 0.35 -0.75 4.49 4.07 1raxA5 SER 101 HB2 -0.11 0.03 0.16 -0.04 3.95 3.99 1raxA5 SER 101 HB3 -0.07 -0.04 0.05 -0.04 3.93 3.82 1raxA5 THR 102 H -0.06 0.01 -0.08 -0.55 8.28 7.60 1raxA5 THR 102 HA -0.03 0.14 0.38 -0.75 4.39 4.14 1raxA5 THR 102 HB -0.02 -0.03 0.07 -0.04 4.32 4.30 1raxA5 THR 102 HG23 -0.03 -0.01 -0.12 -0.04 1.22 1.01 1raxA5 ALA 103 H -0.10 0.23 -1.11 -0.55 8.40 6.87 1raxA5 ALA 103 HA -0.05 0.13 0.74 -0.75 4.34 4.40 1raxA5 ALA 103 HB3 -0.10 0.03 0.05 -0.04 1.41 1.35 1raxA5 ASN 104 H -0.14 0.23 0.22 -0.55 8.53 8.30 1raxA5 ASN 104 HA 0.04 0.14 0.66 -0.75 4.76 4.85 1raxA5 ASN 104 HB2 -0.02 0.05 -0.18 -0.04 2.88 2.68 1raxA5 ASN 104 HB3 -0.02 0.05 0.03 -0.04 2.79 2.81 1raxA5 ASN 104 HD21 0.06 -0.04 -0.01 -0.04 7.03 6.99 1raxA5 ASN 104 HD22 0.04 -0.00 0.02 -0.04 7.74 7.75 1raxA5 TYR 105 H 0.27 0.15 0.11 -0.55 8.29 8.26 1raxA5 TYR 105 HA 0.26 0.19 0.69 -0.75 4.56 4.95 1raxA5 TYR 105 HB2 0.07 -0.01 0.23 -0.04 3.06 3.31 1raxA5 TYR 105 HB3 0.15 0.00 0.29 -0.04 2.98 3.38 1raxA5 TYR 105 HD2 0.10 -0.05 -0.06 -0.04 7.15 7.10 1raxA5 TYR 105 HE2 0.10 0.01 -0.07 -0.04 6.85 6.85 1raxA5 ASP 106 H -0.10 0.37 -0.22 -0.55 8.40 7.91 1raxA5 ASP 106 HA 0.20 0.23 1.05 -0.75 4.63 5.36 1raxA5 ASP 106 HB2 -0.03 0.07 0.07 -0.04 2.71 2.78 1raxA5 ASP 106 HB3 0.08 0.00 0.04 -0.04 2.70 2.79 1raxA5 PHE 107 H 0.34 0.53 0.42 -0.55 8.34 9.07 1raxA5 PHE 107 HA 0.06 0.24 1.14 -0.75 4.62 5.32 1raxA5 PHE 107 HB2 0.10 0.04 -0.11 -0.04 3.15 3.14 1raxA5 PHE 107 HB3 0.07 -0.02 -0.04 -0.04 3.06 3.03 1raxA5 PHE 107 HD2 0.06 0.00 -0.40 -0.04 7.28 6.90 1raxA5 PHE 107 HE2 0.03 -0.05 -0.19 -0.04 7.38 7.13 1raxA5 PHE 107 HZ -0.04 0.03 -0.15 -0.04 7.32 7.12 1raxA5 VAL 108 H 0.11 0.60 0.35 -0.55 8.24 8.75 1raxA5 VAL 108 HA 0.09 0.21 0.96 -0.75 4.13 4.63 1raxA5 VAL 108 HB 0.04 -0.03 0.04 -0.04 2.12 2.13 1raxA5 VAL 108 HG13 0.02 -0.00 -0.22 -0.04 0.97 0.72 1raxA5 VAL 108 HG23 0.04 0.02 -0.22 -0.04 0.95 0.75 1raxA5 LEU 109 H 0.04 0.65 0.27 -0.55 8.37 8.79 1raxA5 LEU 109 HA 0.12 0.26 0.95 -0.75 4.35 4.93 1raxA5 LEU 109 HB2 0.06 -0.03 -0.07 -0.04 1.64 1.56 1raxA5 LEU 109 HB3 -0.01 0.05 0.22 -0.04 1.64 1.85 1raxA5 LEU 109 HG 0.21 -0.00 -0.30 -0.04 1.64 1.51 1raxA5 LEU 109 HD13 0.06 -0.01 -0.14 -0.04 0.93 0.81 1raxA5 LEU 109 HD23 -0.20 -0.01 -0.18 -0.04 0.89 0.46 1raxA5 LYS 110 H 0.11 0.65 0.28 -0.55 8.42 8.91 1raxA5 LYS 110 HA 0.04 0.08 0.99 -0.75 4.32 4.68 1raxA5 LYS 110 HB2 0.03 -0.03 -0.05 -0.04 1.87 1.77 1raxA5 LYS 110 HB3 0.01 0.01 -0.01 -0.04 1.79 1.75 1raxA5 LYS 110 HG2 -0.02 0.03 0.21 -0.04 1.46 1.64 1raxA5 LYS 110 HG3 -0.01 -0.07 0.03 -0.04 1.46 1.38 1raxA5 LYS 110 HD2 -0.02 0.02 -0.04 -0.04 1.69 1.61 1raxA5 LYS 110 HD3 -0.03 0.05 0.05 -0.04 1.68 1.71 1raxA5 LYS 110 HE2 -0.01 -0.05 -0.03 -0.04 2.99 2.86 1raxA5 LYS 110 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1raxA5 LYS 111 H -0.08 0.16 0.22 -0.55 8.42 8.16 1raxA5 LYS 111 HA -0.81 0.28 0.95 -0.75 4.32 3.99 1raxA5 LYS 111 HB2 -0.31 -0.01 0.12 -0.04 1.87 1.64 1raxA5 LYS 111 HB3 -0.20 -0.07 0.08 -0.04 1.79 1.56 1raxA5 LYS 111 HG2 -0.37 -0.04 0.01 -0.04 1.46 1.01 1raxA5 LYS 111 HG3 -1.44 0.19 0.12 -0.04 1.46 0.28 1raxA5 LYS 111 HD2 -0.08 0.01 -0.04 -0.04 1.69 1.53 1raxA5 LYS 111 HD3 -0.07 -0.00 -0.01 -0.04 1.68 1.56 1raxA5 LYS 111 HE2 -0.08 -0.06 -0.02 -0.04 2.99 2.79 1raxA5 LYS 111 HE3 -0.04 -0.01 -0.04 -0.04 2.99 2.86 1raxA5 ARG 112 H -0.30 0.60 0.09 -0.55 8.46 8.30 1raxA5 ARG 112 HA -0.06 0.18 0.55 -0.75 4.34 4.26 1raxA5 ARG 112 HB2 -0.07 -0.02 -0.13 -0.04 1.90 1.64 1raxA5 ARG 112 HB3 -0.06 -0.05 0.10 -0.04 1.80 1.76 1raxA5 ARG 112 HG2 -0.01 0.10 0.01 -0.04 1.67 1.72 1raxA5 ARG 112 HG3 -0.01 -0.02 -0.06 -0.04 1.67 1.53 1raxA5 ARG 112 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 1raxA5 ARG 112 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1raxA5 THR 113 H -0.07 0.26 -0.79 -0.55 8.28 7.13 1raxA5 THR 113 HA 0.00 0.01 0.35 -0.75 4.39 4.00 1raxA5 THR 113 HB -0.03 -0.03 0.02 -0.04 4.32 4.24 1raxA5 THR 113 HG23 0.00 0.02 -0.07 -0.04 1.22 1.14 1raxA5 PHE 114 H 0.12 0.03 0.08 -0.55 8.34 8.03 1raxA5 PHE 114 HA -0.02 -0.08 0.38 -0.75 4.62 4.15 1raxA5 PHE 114 HB2 -0.03 -0.05 -0.43 -0.04 3.15 2.60 1raxA5 PHE 114 HB3 -0.02 0.10 0.13 -0.04 3.06 3.23 1raxA5 PHE 114 HD2 -0.02 0.01 -0.02 -0.04 7.28 7.21 1raxA5 PHE 114 HE2 -0.01 -0.01 -0.01 -0.04 7.38 7.31 1raxA5 PHE 114 HZ -0.01 -0.02 -0.00 -0.04 7.32 7.25 1raxA5 THR 115 H -0.10 -0.03 -0.01 -0.55 8.28 7.59 1raxA5 THR 115 HA -0.00 0.17 0.08 -0.75 4.39 3.88 1raxA5 THR 115 HB -0.06 -0.01 0.07 -0.04 4.32 4.28 1raxA5 THR 115 HG23 -0.10 -0.01 0.01 -0.04 1.22 1.09