============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 4 0.840 1.893 11.379 7.848 -99.200 -91.000 TRP 5 1.040 8.593 7.145 8.255 -99.200 -91.000 TRP6 5 1.020 10.403 6.986 6.735 -99.200 -91.000 TYR 13 0.840 8.119 20.259 14.149 -99.200 -91.000 HIS 22 0.900 18.918 5.188 -5.295 -99.200 -91.000 HIS 50 0.900 15.622 27.188 2.243 -99.200 -91.000 TYR 56 0.840 24.014 37.749 4.249 -99.200 -91.000 PHE 72 1.000 24.351 32.023 3.768 -99.200 -91.000 TYR 80 0.840 27.174 15.187 9.407 -99.200 -91.000 TYR 92 0.840 9.064 2.609 1.890 -99.200 -91.000 PHE 101 1.000 12.987 7.136 -0.164 -99.200 -91.000 PHE 109 1.000 22.984 24.682 18.042 -99.200 -91.000 HIS 119 0.900 34.507 32.453 15.906 -99.200 -91.000 PHE 139 1.000 18.816 22.173 16.470 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3guqA1 ASP 19 HA -0.01 -0.12 0.23 -0.75 4.63 3.98 3guqA1 ASP 19 HB2 0.04 -0.02 0.05 -0.04 2.71 2.74 3guqA1 ASP 19 HB3 0.04 -0.02 -0.14 -0.04 2.70 2.54 3guqA1 VAL 20 H -0.05 0.00 0.06 -0.55 8.24 7.70 3guqA1 VAL 20 HA -0.12 -0.07 0.20 -0.75 4.13 3.40 3guqA1 VAL 20 HB -0.07 -0.07 0.23 -0.04 2.12 2.17 3guqA1 VAL 20 HG13 -0.01 -0.02 0.05 -0.04 0.97 0.95 3guqA1 VAL 20 HG23 0.02 0.04 -0.20 -0.04 0.95 0.77 3guqA1 PRO 21 HA -0.17 0.02 0.33 -0.51 4.44 4.11 3guqA1 PRO 21 HB2 -0.49 -0.08 -0.01 -0.04 2.28 1.67 3guqA1 PRO 21 HB3 -0.12 0.09 0.11 -0.04 2.02 2.06 3guqA1 PRO 21 HG2 -2.11 -0.09 -0.09 -0.04 2.03 -0.30 3guqA1 PRO 21 HG3 -0.89 0.08 -0.07 -0.04 2.03 1.10 3guqA1 PRO 21 HD2 -1.35 0.12 0.25 -0.04 3.68 2.67 3guqA1 PRO 21 HD3 -0.74 0.19 -0.25 -0.04 3.65 2.81 3guqA1 TYR 22 H 0.04 0.15 0.09 -0.55 8.29 8.02 3guqA1 TYR 22 HA -0.16 0.12 0.26 -0.75 4.56 4.03 3guqA1 TYR 22 HB2 -0.04 0.02 0.09 -0.04 3.06 3.09 3guqA1 TYR 22 HB3 0.02 -0.03 0.11 -0.04 2.98 3.05 3guqA1 TYR 22 HD2 0.02 -0.02 -0.05 -0.04 7.15 7.06 3guqA1 TYR 22 HE2 0.02 0.02 -0.05 -0.04 6.85 6.80 3guqA1 TRP 23 H -0.06 0.04 -0.26 -0.55 7.97 7.14 3guqA1 TRP 23 HA -0.36 0.11 0.17 -0.75 4.62 3.79 3guqA1 TRP 23 HB2 -0.07 0.05 0.02 -0.04 3.23 3.19 3guqA1 TRP 23 HB3 -0.01 -0.02 0.02 -0.04 3.23 3.18 3guqA1 TRP 23 HD1 0.02 -0.04 -0.03 -0.04 7.22 7.13 3guqA1 TRP 23 HE1 0.02 0.01 -0.06 -0.04 10.20 10.12 3guqA1 TRP 23 HE3 -0.08 0.05 -0.41 -0.04 7.59 7.11 3guqA1 TRP 23 HZ2 0.10 -0.00 -0.60 -0.04 7.44 6.90 3guqA1 TRP 23 HZ3 0.04 -0.01 -0.33 -0.04 7.13 6.79 3guqA1 TRP 23 HH2 0.18 -0.04 -0.38 -0.04 7.19 6.91 3guqA1 MET 24 H -0.75 0.29 -0.76 -0.55 8.47 6.71 3guqA1 MET 24 HA -0.41 0.07 0.43 -0.75 4.52 3.86 3guqA1 MET 24 HB2 -1.10 0.24 0.03 -0.04 2.15 1.27 3guqA1 MET 24 HB3 -0.84 -0.02 -0.02 -0.04 2.03 1.11 3guqA1 MET 24 HG2 -2.79 -0.09 -0.20 -0.04 2.63 -0.49 3guqA1 MET 24 HG3 -1.54 0.02 -0.08 -0.04 2.56 0.93 3guqA1 MET 24 HE3 -1.33 0.00 -0.02 -0.04 2.10 0.72 3guqA1 LEU 25 H -0.44 0.43 -0.16 -0.55 8.37 7.65 3guqA1 LEU 25 HA -0.23 0.01 0.69 -0.75 4.35 4.06 3guqA1 LEU 25 HB2 -0.39 0.08 0.05 -0.04 1.64 1.34 3guqA1 LEU 25 HB3 -0.16 0.05 -0.00 -0.04 1.64 1.49 3guqA1 LEU 25 HG -0.24 0.04 0.06 -0.04 1.64 1.46 3guqA1 LEU 25 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.87 3guqA1 LEU 25 HD23 -0.20 -0.01 -0.11 -0.04 0.89 0.52 3guqA1 GLN 26 H -0.13 0.08 0.12 -0.55 8.47 8.00 3guqA1 GLN 26 HA -0.07 -0.00 0.51 -0.75 4.36 4.05 3guqA1 GLN 26 HB2 -0.05 -0.01 0.10 -0.04 2.15 2.15 3guqA1 GLN 26 HB3 -0.04 -0.01 0.03 -0.04 2.02 1.95 3guqA1 GLN 26 HG2 -0.08 0.03 0.12 -0.04 2.40 2.43 3guqA1 GLN 26 HG3 -0.05 -0.01 0.06 -0.04 2.39 2.36 3guqA1 GLN 26 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 3guqA1 GLN 26 HE22 -0.02 0.01 0.02 -0.04 7.69 7.65 3guqA1 ASN 27 H -0.05 -0.03 0.23 -0.55 8.53 8.13 3guqA1 ASN 27 HA -0.04 0.15 0.81 -0.75 4.76 4.92 3guqA1 ASN 27 HB2 -0.07 0.05 0.06 -0.04 2.88 2.88 3guqA1 ASN 27 HB3 -0.02 -0.07 0.02 -0.04 2.79 2.68 3guqA1 ASN 27 HD21 -1.03 0.06 -0.09 -0.04 7.03 5.93 3guqA1 ASN 27 HD22 -0.30 0.01 -0.07 -0.04 7.74 7.34 3guqA1 ARG 28 H -0.02 0.10 0.13 -0.55 8.46 8.13 3guqA1 ARG 28 HA -0.01 0.02 0.32 -0.75 4.34 3.91 3guqA1 ARG 28 HB2 -0.01 -0.06 -0.29 -0.04 1.90 1.49 3guqA1 ARG 28 HB3 -0.01 0.18 -0.53 -0.04 1.80 1.40 3guqA1 ARG 28 HG2 -0.01 -0.01 0.05 -0.04 1.67 1.66 3guqA1 ARG 28 HG3 -0.01 -0.02 -0.08 -0.04 1.67 1.52 3guqA1 ARG 28 HD2 -0.01 -0.04 -0.09 -0.04 3.22 3.05 3guqA1 ARG 28 HD3 -0.01 -0.02 -0.09 -0.04 3.22 3.06 3guqA1 SER 29 H -0.01 0.54 0.17 -0.55 8.46 8.62 3guqA1 SER 29 HA -0.03 0.06 0.77 -0.75 4.49 4.54 3guqA1 SER 29 HB2 -0.06 -0.07 0.06 -0.04 3.95 3.83 3guqA1 SER 29 HB3 -0.02 0.04 0.13 -0.04 3.93 4.03 3guqA1 GLU 30 H -0.04 0.06 0.03 -0.55 8.60 8.10 3guqA1 GLU 30 HA 0.01 0.11 0.04 -0.75 4.29 3.71 3guqA1 GLU 30 HB2 -0.04 -0.11 0.17 -0.04 2.09 2.06 3guqA1 GLU 30 HB3 0.02 -0.03 -0.05 -0.04 1.99 1.88 3guqA1 GLU 30 HG2 0.03 0.04 -0.01 -0.04 2.34 2.35 3guqA1 GLU 30 HG3 0.01 0.05 0.03 -0.04 2.34 2.38 3guqA1 TYR 31 H -0.10 0.03 0.02 -0.55 8.29 7.69 3guqA1 TYR 31 HA -0.04 -0.08 0.37 -0.75 4.56 4.05 3guqA1 TYR 31 HB2 -0.01 0.17 0.23 -0.04 3.06 3.41 3guqA1 TYR 31 HB3 -0.03 -0.04 0.12 -0.04 2.98 2.99 3guqA1 TYR 31 HD2 -0.02 -0.02 0.04 -0.04 7.15 7.12 3guqA1 TYR 31 HE2 -0.00 0.07 0.06 -0.04 6.85 6.93 3guqA1 ILE 32 H 0.09 0.11 0.07 -0.55 8.25 7.98 3guqA1 ILE 32 HA 0.01 0.17 0.19 -0.75 4.18 3.79 3guqA1 ILE 32 HB -0.09 -0.00 0.04 -0.04 1.89 1.80 3guqA1 ILE 32 HG12 0.01 0.07 -0.02 -0.04 1.49 1.51 3guqA1 ILE 32 HG13 0.02 -0.16 -0.00 -0.04 1.21 1.03 3guqA1 ILE 32 HG23 -0.06 0.01 -0.19 -0.04 0.93 0.66 3guqA1 ILE 32 HD13 -0.02 0.01 0.02 -0.04 0.88 0.85 3guqA1 THR 33 H -0.10 -0.03 -0.18 -0.55 8.28 7.43 3guqA1 THR 33 HA -0.16 0.15 0.57 -0.75 4.39 4.19 3guqA1 THR 33 HB -0.19 0.13 0.21 -0.04 4.32 4.43 3guqA1 THR 33 HG23 -0.74 -0.01 -0.08 -0.04 1.22 0.35 3guqA1 GLN 34 H -0.01 0.31 -0.44 -0.55 8.47 7.78 3guqA1 GLN 34 HA -0.03 0.18 1.07 -0.75 4.36 4.83 3guqA1 GLN 34 HB2 0.03 0.07 0.11 -0.04 2.15 2.32 3guqA1 GLN 34 HB3 0.01 0.02 -0.05 -0.04 2.02 1.97 3guqA1 GLN 34 HG2 -0.06 0.14 0.11 -0.04 2.40 2.55 3guqA1 GLN 34 HG3 -0.08 -0.13 -0.05 -0.04 2.39 2.09 3guqA1 GLN 34 HE21 0.05 -0.02 -0.01 -0.04 6.97 6.95 3guqA1 GLN 34 HE22 -0.16 -0.08 -0.03 -0.04 7.69 7.38 3guqA1 GLY 35 H -0.02 0.45 0.22 -0.55 8.43 8.54 3guqA1 GLY 35 HA2 0.03 0.17 0.82 -0.51 4.01 4.53 3guqA1 GLY 35 HA3 0.03 0.06 0.24 -0.51 4.01 3.82 3guqA1 VAL 36 H 0.07 0.24 0.20 -0.55 8.24 8.20 3guqA1 VAL 36 HA 0.11 0.53 0.91 -0.75 4.13 4.93 3guqA1 VAL 36 HB 0.33 0.02 0.09 -0.04 2.12 2.53 3guqA1 VAL 36 HG13 0.16 0.03 -0.06 -0.04 0.97 1.06 3guqA1 VAL 36 HG23 0.22 -0.01 -0.13 -0.04 0.95 0.98 3guqA1 ASP 37 H 0.16 0.44 0.32 -0.55 8.40 8.77 3guqA1 ASP 37 HA 0.13 0.11 0.52 -0.75 4.63 4.63 3guqA1 ASP 37 HB2 0.06 0.03 -0.42 -0.04 2.71 2.33 3guqA1 ASP 37 HB3 0.03 -0.04 -0.33 -0.04 2.70 2.32 3guqA1 SER 38 H -0.07 0.21 0.20 -0.55 8.46 8.26 3guqA1 SER 38 HA -0.18 0.28 1.24 -0.75 4.49 5.07 3guqA1 SER 38 HB2 -0.79 0.12 -0.09 -0.04 3.95 3.15 3guqA1 SER 38 HB3 -1.17 -0.08 -0.29 -0.04 3.93 2.35 3guqA1 SER 39 H -0.22 0.50 0.37 -0.55 8.46 8.56 3guqA1 SER 39 HA -0.08 0.14 0.57 -0.75 4.49 4.37 3guqA1 SER 39 HB2 -0.05 -0.02 -0.14 -0.04 3.95 3.70 3guqA1 SER 39 HB3 -0.06 0.09 0.07 -0.04 3.93 3.99 3guqA1 HIS 40 H 0.05 0.19 0.18 -0.55 8.41 8.28 3guqA1 HIS 40 HA -0.07 0.18 1.03 -0.75 4.63 5.02 3guqA1 HIS 40 HB2 -0.04 -0.07 0.04 -0.04 3.26 3.15 3guqA1 HIS 40 HB3 -0.04 0.19 0.02 -0.04 3.20 3.32 3guqA1 HIS 40 HD2 -0.05 0.15 -0.14 -0.04 6.97 6.89 3guqA1 HIS 40 HE1 -0.07 0.00 -0.11 -0.04 7.75 7.53 3guqA1 ILE 41 H 0.04 0.71 0.33 -0.55 8.25 8.77 3guqA1 ILE 41 HA 0.01 -0.02 0.66 -0.75 4.18 4.08 3guqA1 ILE 41 HB 0.02 0.07 0.22 -0.04 1.89 2.15 3guqA1 ILE 41 HG12 -0.00 -0.02 0.04 -0.04 1.49 1.46 3guqA1 ILE 41 HG13 -0.01 -0.05 0.02 -0.04 1.21 1.13 3guqA1 ILE 41 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.75 3guqA1 ILE 41 HD13 -0.01 0.01 -0.00 -0.04 0.88 0.84 3guqA1 VAL 42 H 0.01 0.25 0.20 -0.55 8.24 8.16 3guqA1 VAL 42 HA 0.01 0.13 0.77 -0.75 4.13 4.28 3guqA1 VAL 42 HB 0.01 0.05 -0.03 -0.04 2.12 2.11 3guqA1 VAL 42 HG13 0.00 -0.04 -0.13 -0.04 0.97 0.76 3guqA1 VAL 42 HG23 0.02 0.04 -0.17 -0.04 0.95 0.79 3guqA1 ASP 43 H 0.00 0.17 0.14 -0.55 8.40 8.16 3guqA1 ASP 43 HA 0.00 0.08 0.24 -0.75 4.63 4.20 3guqA1 ASP 43 HB2 -0.00 -0.04 0.18 -0.04 2.71 2.81 3guqA1 ASP 43 HB3 -0.00 0.04 0.02 -0.04 2.70 2.72 3guqA1 GLY 44 H 0.00 0.04 -0.10 -0.55 8.43 7.83 3guqA1 GLY 44 HA2 0.00 0.04 0.18 -0.51 4.01 3.73 3guqA1 GLY 44 HA3 0.00 -0.02 0.32 -0.51 4.01 3.80 3guqA1 LYS 45 H 0.00 0.51 -0.27 -0.55 8.42 8.11 3guqA1 LYS 45 HA 0.00 0.14 0.73 -0.75 4.32 4.43 3guqA1 LYS 45 HB2 0.00 0.07 -0.05 -0.04 1.87 1.85 3guqA1 LYS 45 HB3 0.00 0.02 -0.17 -0.04 1.79 1.60 3guqA1 LYS 45 HG2 0.00 0.07 -0.25 -0.04 1.46 1.25 3guqA1 LYS 45 HG3 0.00 -0.13 -0.31 -0.04 1.46 0.98 3guqA1 LYS 45 HD2 0.00 0.01 -0.11 -0.04 1.69 1.55 3guqA1 LYS 45 HD3 0.00 -0.02 -0.13 -0.04 1.68 1.48 3guqA1 LYS 45 HE2 0.00 0.02 -0.06 -0.04 2.99 2.91 3guqA1 LYS 45 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 3guqA1 LYS 46 H 0.00 0.15 0.20 -0.55 8.42 8.22 3guqA1 LYS 46 HA 0.00 0.14 0.64 -0.75 4.32 4.35 3guqA1 LYS 46 HB2 0.00 -0.12 0.08 -0.04 1.87 1.79 3guqA1 LYS 46 HB3 0.00 0.14 0.17 -0.04 1.79 2.07 3guqA1 LYS 46 HG2 0.00 -0.14 0.18 -0.04 1.46 1.46 3guqA1 LYS 46 HG3 0.00 0.03 0.06 -0.04 1.46 1.51 3guqA1 LYS 46 HD2 0.00 0.06 0.18 -0.04 1.69 1.89 3guqA1 LYS 46 HD3 0.00 0.04 0.12 -0.04 1.68 1.80 3guqA1 LYS 46 HE2 0.00 -0.02 0.05 -0.04 2.99 2.99 3guqA1 LYS 46 HE3 0.00 0.07 0.06 -0.04 2.99 3.08 3guqA1 THR 47 H 0.00 0.23 0.19 -0.55 8.28 8.16 3guqA1 THR 47 HA -0.00 0.11 0.35 -0.75 4.39 4.09 3guqA1 THR 47 HB 0.00 0.00 0.07 -0.04 4.32 4.36 3guqA1 THR 47 HG23 0.00 0.01 -0.07 -0.04 1.22 1.13 3guqA1 GLU 48 H 0.01 0.09 -0.32 -0.55 8.60 7.83 3guqA1 GLU 48 HA 0.01 0.12 0.50 -0.75 4.29 4.17 3guqA1 GLU 48 HB2 0.01 0.07 0.06 -0.04 2.09 2.19 3guqA1 GLU 48 HB3 0.01 -0.01 0.07 -0.04 1.99 2.01 3guqA1 GLU 48 HG2 0.01 -0.08 -0.12 -0.04 2.34 2.11 3guqA1 GLU 48 HG3 0.01 0.03 -0.24 -0.04 2.34 2.10 3guqA1 GLU 49 H 0.00 0.22 -0.17 -0.55 8.60 8.11 3guqA1 GLU 49 HA 0.01 0.09 0.53 -0.75 4.29 4.17 3guqA1 GLU 49 HB2 0.00 -0.06 0.14 -0.04 2.09 2.13 3guqA1 GLU 49 HB3 0.00 0.08 -0.03 -0.04 1.99 2.00 3guqA1 GLU 49 HG2 0.00 0.01 -0.02 -0.04 2.34 2.30 3guqA1 GLU 49 HG3 0.01 -0.00 0.07 -0.04 2.34 2.37 3guqA1 ILE 50 H 0.00 0.23 -0.36 -0.55 8.25 7.58 3guqA1 ILE 50 HA -0.00 0.08 0.42 -0.75 4.18 3.92 3guqA1 ILE 50 HB -0.01 0.03 0.02 -0.04 1.89 1.89 3guqA1 ILE 50 HG12 -0.00 0.07 -0.07 -0.04 1.49 1.45 3guqA1 ILE 50 HG13 -0.00 -0.07 -0.18 -0.04 1.21 0.92 3guqA1 ILE 50 HG23 -0.03 -0.00 -0.27 -0.04 0.93 0.58 3guqA1 ILE 50 HD13 0.00 -0.00 -0.08 -0.04 0.88 0.75 3guqA1 GLU 51 H 0.01 0.43 -0.17 -0.55 8.60 8.32 3guqA1 GLU 51 HA 0.01 0.11 0.57 -0.75 4.29 4.23 3guqA1 GLU 51 HB2 0.01 0.09 0.06 -0.04 2.09 2.21 3guqA1 GLU 51 HB3 0.02 -0.02 -0.01 -0.04 1.99 1.94 3guqA1 GLU 51 HG2 0.03 -0.02 -0.04 -0.04 2.34 2.27 3guqA1 GLU 51 HG3 0.01 0.20 0.04 -0.04 2.34 2.55 3guqA1 LYS 52 H 0.01 0.27 -0.44 -0.55 8.42 7.71 3guqA1 LYS 52 HA 0.01 0.05 0.44 -0.75 4.32 4.07 3guqA1 LYS 52 HB2 0.01 0.09 0.13 -0.04 1.87 2.07 3guqA1 LYS 52 HB3 0.01 0.20 0.18 -0.04 1.79 2.14 3guqA1 LYS 52 HG2 0.02 0.00 -0.16 -0.04 1.46 1.28 3guqA1 LYS 52 HG3 0.02 -0.03 -0.00 -0.04 1.46 1.40 3guqA1 LYS 52 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.65 3guqA1 LYS 52 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 3guqA1 LYS 52 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 3guqA1 LYS 52 HE3 0.02 0.00 -0.04 -0.04 2.99 2.94 3guqA1 ILE 53 H 0.00 0.46 -0.09 -0.55 8.25 8.08 3guqA1 ILE 53 HA 0.01 0.04 0.30 -0.75 4.18 3.78 3guqA1 ILE 53 HB -0.01 0.09 0.07 -0.04 1.89 2.00 3guqA1 ILE 53 HG12 -0.00 0.18 0.05 -0.04 1.49 1.67 3guqA1 ILE 53 HG13 -0.00 -0.03 -0.01 -0.04 1.21 1.13 3guqA1 ILE 53 HG23 -0.01 -0.00 -0.05 -0.04 0.93 0.82 3guqA1 ILE 53 HD13 0.00 -0.03 -0.01 -0.04 0.88 0.80 3guqA1 ALA 54 H -0.00 0.28 -0.57 -0.55 8.40 7.56 3guqA1 ALA 54 HA -0.02 0.03 0.15 -0.75 4.34 3.74 3guqA1 ALA 54 HB3 -0.01 0.05 0.05 -0.04 1.41 1.46 3guqA1 THR 55 H 0.02 0.66 -0.17 -0.55 8.28 8.24 3guqA1 THR 55 HA 0.01 -0.01 0.37 -0.75 4.39 4.01 3guqA1 THR 55 HB 0.02 0.14 0.08 -0.04 4.32 4.51 3guqA1 THR 55 HG23 0.00 -0.03 -0.07 -0.04 1.22 1.08 3guqA1 LYS 56 H 0.03 0.42 -0.53 -0.55 8.42 7.79 3guqA1 LYS 56 HA 0.11 0.03 0.35 -0.75 4.32 4.06 3guqA1 LYS 56 HB2 0.06 0.06 0.04 -0.04 1.87 1.98 3guqA1 LYS 56 HB3 0.03 0.13 0.09 -0.04 1.79 2.00 3guqA1 LYS 56 HG2 0.12 -0.06 -0.01 -0.04 1.46 1.48 3guqA1 LYS 56 HG3 0.10 -0.02 -0.03 -0.04 1.46 1.47 3guqA1 LYS 56 HD2 -0.00 0.01 -0.06 -0.04 1.69 1.59 3guqA1 LYS 56 HD3 -0.04 -0.01 -0.24 -0.04 1.68 1.35 3guqA1 LYS 56 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 3guqA1 LYS 56 HE3 -0.08 -0.01 -0.06 -0.04 2.99 2.81 3guqA1 ARG 57 H 0.02 0.53 -0.09 -0.55 8.46 8.36 3guqA1 ARG 57 HA -0.00 0.03 0.48 -0.75 4.34 4.10 3guqA1 ARG 57 HB2 0.00 0.11 -0.00 -0.04 1.90 1.96 3guqA1 ARG 57 HB3 0.00 -0.05 -0.07 -0.04 1.80 1.65 3guqA1 ARG 57 HG2 -0.01 0.02 0.02 -0.04 1.67 1.65 3guqA1 ARG 57 HG3 -0.01 0.04 -0.05 -0.04 1.67 1.60 3guqA1 ARG 57 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 3guqA1 ARG 57 HD3 -0.02 -0.04 0.02 -0.04 3.22 3.14 3guqA1 ALA 58 H 0.04 0.47 -0.41 -0.55 8.40 7.96 3guqA1 ALA 58 HA 0.05 0.02 0.29 -0.75 4.34 3.94 3guqA1 ALA 58 HB3 0.03 0.07 -0.05 -0.04 1.41 1.42 3guqA1 THR 59 H 0.08 0.59 -0.11 -0.55 8.28 8.28 3guqA1 THR 59 HA 0.08 0.00 0.45 -0.75 4.39 4.16 3guqA1 THR 59 HB 0.29 0.14 0.09 -0.04 4.32 4.80 3guqA1 THR 59 HG23 -0.01 -0.02 -0.02 -0.04 1.22 1.14 3guqA1 ILE 60 H 0.12 0.35 -0.47 -0.55 8.25 7.69 3guqA1 ILE 60 HA 0.17 0.01 0.35 -0.75 4.18 3.96 3guqA1 ILE 60 HB -0.01 0.13 0.13 -0.04 1.89 2.10 3guqA1 ILE 60 HG12 -0.44 -0.05 -0.00 -0.04 1.49 0.96 3guqA1 ILE 60 HG13 -0.21 0.06 0.01 -0.04 1.21 1.03 3guqA1 ILE 60 HG23 -0.05 -0.02 -0.08 -0.04 0.93 0.75 3guqA1 ILE 60 HD13 -0.20 -0.02 -0.08 -0.04 0.88 0.54 3guqA1 ARG 61 H 0.06 0.37 -0.38 -0.55 8.46 7.96 3guqA1 ARG 61 HA 0.03 -0.01 0.52 -0.75 4.34 4.13 3guqA1 ARG 61 HB2 0.04 0.05 0.11 -0.04 1.90 2.05 3guqA1 ARG 61 HB3 0.04 0.22 0.14 -0.04 1.80 2.16 3guqA1 ARG 61 HG2 0.04 0.06 0.03 -0.04 1.67 1.76 3guqA1 ARG 61 HG3 0.03 0.03 -0.18 -0.04 1.67 1.51 3guqA1 ARG 61 HD2 0.02 0.01 0.04 -0.04 3.22 3.24 3guqA1 ARG 61 HD3 0.01 -0.10 0.09 -0.04 3.22 3.19 3guqA1 VAL 62 H 0.06 0.40 -0.28 -0.55 8.24 7.88 3guqA1 VAL 62 HA 0.02 0.19 0.35 -0.75 4.13 3.94 3guqA1 VAL 62 HB 0.07 0.19 0.11 -0.04 2.12 2.45 3guqA1 VAL 62 HG13 0.01 -0.00 -0.05 -0.04 0.97 0.89 3guqA1 VAL 62 HG23 0.02 0.02 -0.30 -0.04 0.95 0.64 3guqA1 ALA 63 H 0.10 0.37 -0.30 -0.55 8.40 8.02 3guqA1 ALA 63 HA 0.08 -0.00 0.16 -0.75 4.34 3.83 3guqA1 ALA 63 HB3 0.14 0.04 0.08 -0.04 1.41 1.63 3guqA1 GLN 64 H 0.05 0.58 -0.10 -0.55 8.47 8.46 3guqA1 GLN 64 HA 0.05 -0.04 0.53 -0.75 4.36 4.15 3guqA1 GLN 64 HB2 0.02 0.15 0.18 -0.04 2.15 2.46 3guqA1 GLN 64 HB3 0.01 -0.07 0.02 -0.04 2.02 1.94 3guqA1 GLN 64 HG2 0.02 -0.08 0.06 -0.04 2.40 2.36 3guqA1 GLN 64 HG3 0.03 0.12 0.09 -0.04 2.39 2.59 3guqA1 GLN 64 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 3guqA1 GLN 64 HE22 0.00 -0.03 -0.00 -0.04 7.69 7.62 3guqA1 ASN 65 H 0.03 0.61 -0.31 -0.55 8.53 8.31 3guqA1 ASN 65 HA 0.05 -0.05 0.42 -0.75 4.76 4.43 3guqA1 ASN 65 HB2 0.01 0.40 0.31 -0.04 2.88 3.57 3guqA1 ASN 65 HB3 0.02 -0.17 0.09 -0.04 2.79 2.69 3guqA1 ASN 65 HD21 0.02 -0.03 0.04 -0.04 7.03 7.02 3guqA1 ASN 65 HD22 0.01 0.25 0.10 -0.04 7.74 8.06 3guqA1 ILE 66 H 0.03 0.49 -0.17 -0.55 8.25 8.05 3guqA1 ILE 66 HA -0.01 -0.03 0.35 -0.75 4.18 3.74 3guqA1 ILE 66 HB 0.04 0.12 0.16 -0.04 1.89 2.17 3guqA1 ILE 66 HG12 -0.10 -0.10 -0.08 -0.04 1.49 1.18 3guqA1 ILE 66 HG13 -0.04 0.22 -0.03 -0.04 1.21 1.32 3guqA1 ILE 66 HG23 0.00 -0.03 -0.10 -0.04 0.93 0.76 3guqA1 ILE 66 HD13 0.04 -0.03 -0.15 -0.04 0.88 0.69 3guqA1 VAL 67 H 0.06 0.71 -0.03 -0.55 8.24 8.43 3guqA1 VAL 67 HA 0.09 -0.04 0.17 -0.75 4.13 3.60 3guqA1 VAL 67 HB 0.17 -0.04 0.01 -0.04 2.12 2.21 3guqA1 VAL 67 HG13 0.08 0.06 -0.03 -0.04 0.97 1.04 3guqA1 VAL 67 HG23 0.08 0.00 -0.17 -0.04 0.95 0.82 3guqA1 HIS 68 H 0.12 0.64 -0.18 -0.55 8.41 8.44 3guqA1 HIS 68 HA -0.11 -0.07 0.43 -0.75 4.63 4.14 3guqA1 HIS 68 HB2 -0.03 0.00 0.13 -0.04 3.26 3.32 3guqA1 HIS 68 HB3 -0.03 0.21 0.19 -0.04 3.20 3.53 3guqA1 HIS 68 HD2 -0.03 0.04 -0.02 -0.04 6.97 6.92 3guqA1 HIS 68 HE1 -0.03 -0.02 -0.02 -0.04 7.75 7.64 3guqA1 LYS 69 H 0.01 0.61 -0.12 -0.55 8.42 8.36 3guqA1 LYS 69 HA -0.24 -0.03 0.45 -0.75 4.32 3.75 3guqA1 LYS 69 HB2 -0.03 0.17 0.17 -0.04 1.87 2.14 3guqA1 LYS 69 HB3 -0.05 -0.06 -0.01 -0.04 1.79 1.63 3guqA1 LYS 69 HG2 -0.08 0.00 0.03 -0.04 1.46 1.38 3guqA1 LYS 69 HG3 -0.04 -0.03 0.03 -0.04 1.46 1.38 3guqA1 LYS 69 HD2 -0.12 -0.02 0.05 -0.04 1.69 1.56 3guqA1 LYS 69 HD3 -0.05 -0.02 0.02 -0.04 1.68 1.59 3guqA1 LYS 69 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.91 3guqA1 LYS 69 HE3 -0.04 0.04 -0.02 -0.04 2.99 2.93 3guqA1 LEU 70 H -0.03 0.55 -0.25 -0.55 8.37 8.09 3guqA1 LEU 70 HA 0.03 -0.03 0.40 -0.75 4.35 4.00 3guqA1 LEU 70 HB2 0.14 0.17 0.13 -0.04 1.64 2.04 3guqA1 LEU 70 HB3 0.22 -0.10 0.03 -0.04 1.64 1.74 3guqA1 LEU 70 HG 0.04 0.24 -0.08 -0.04 1.64 1.79 3guqA1 LEU 70 HD13 0.10 -0.03 -0.10 -0.04 0.93 0.86 3guqA1 LEU 70 HD23 0.04 -0.03 -0.07 -0.04 0.89 0.79 3guqA1 LYS 71 H -0.26 0.60 -0.05 -0.55 8.42 8.15 3guqA1 LYS 71 HA -0.79 -0.02 0.43 -0.75 4.32 3.19 3guqA1 LYS 71 HB2 -0.29 0.27 0.23 -0.04 1.87 2.05 3guqA1 LYS 71 HB3 -0.32 -0.05 -0.01 -0.04 1.79 1.37 3guqA1 LYS 71 HG2 -1.61 -0.07 -0.00 -0.04 1.46 -0.26 3guqA1 LYS 71 HG3 -0.69 0.12 -0.04 -0.04 1.46 0.81 3guqA1 LYS 71 HD2 -0.10 0.04 0.00 -0.04 1.69 1.59 3guqA1 LYS 71 HD3 -0.21 -0.05 -0.01 -0.04 1.68 1.37 3guqA1 LYS 71 HE2 -0.07 -0.07 -0.04 -0.04 2.99 2.77 3guqA1 LYS 71 HE3 -0.07 0.04 -0.17 -0.04 2.99 2.75 3guqA1 GLU 72 H -0.22 0.50 -0.14 -0.55 8.60 8.19 3guqA1 GLU 72 HA -0.09 0.02 0.48 -0.75 4.29 3.94 3guqA1 GLU 72 HB2 -0.16 0.16 0.17 -0.04 2.09 2.21 3guqA1 GLU 72 HB3 -0.10 -0.06 0.02 -0.04 1.99 1.81 3guqA1 GLU 72 HG2 -0.15 -0.04 0.03 -0.04 2.34 2.14 3guqA1 GLU 72 HG3 -0.34 0.07 0.05 -0.04 2.34 2.09 3guqA1 ALA 73 H -0.03 0.46 -0.13 -0.55 8.40 8.15 3guqA1 ALA 73 HA 0.00 -0.02 0.48 -0.75 4.34 4.05 3guqA1 ALA 73 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 3guqA1 TYR 74 H 0.17 0.63 -0.07 -0.55 8.29 8.47 3guqA1 TYR 74 HA 0.06 -0.06 0.42 -0.75 4.56 4.23 3guqA1 TYR 74 HB2 0.25 -0.08 0.09 -0.04 3.06 3.28 3guqA1 TYR 74 HB3 0.15 0.10 0.15 -0.04 2.98 3.35 3guqA1 TYR 74 HD2 0.12 -0.05 -0.08 -0.04 7.15 7.10 3guqA1 TYR 74 HE2 0.08 0.09 -0.03 -0.04 6.85 6.94 3guqA1 LEU 75 H 0.08 0.43 -0.21 -0.55 8.37 8.13 3guqA1 LEU 75 HA -0.07 0.03 0.42 -0.75 4.35 3.97 3guqA1 LEU 75 HB2 -0.00 0.18 0.16 -0.04 1.64 1.94 3guqA1 LEU 75 HB3 -0.02 -0.07 -0.07 -0.04 1.64 1.45 3guqA1 LEU 75 HG 0.01 -0.06 0.02 -0.04 1.64 1.56 3guqA1 LEU 75 HD13 0.09 -0.01 0.00 -0.04 0.93 0.97 3guqA1 LEU 75 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 3guqA1 SER 76 H -0.02 0.23 -0.57 -0.55 8.46 7.55 3guqA1 SER 76 HA -0.03 -0.03 0.36 -0.75 4.49 4.04 3guqA1 SER 76 HB2 -0.02 0.13 0.17 -0.04 3.95 4.19 3guqA1 SER 76 HB3 -0.02 0.17 0.21 -0.04 3.93 4.25 3guqA1 LYS 77 H -0.03 0.10 0.21 -0.55 8.42 8.15 3guqA1 LYS 77 HA -0.04 0.13 0.50 -0.75 4.32 4.16 3guqA1 LYS 77 HB2 -0.02 -0.00 0.16 -0.04 1.87 1.97 3guqA1 LYS 77 HB3 -0.02 -0.06 0.05 -0.04 1.79 1.72 3guqA1 LYS 77 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.36 3guqA1 LYS 77 HG3 -0.02 0.05 0.00 -0.04 1.46 1.45 3guqA1 LYS 77 HD2 -0.02 0.03 0.07 -0.04 1.69 1.73 3guqA1 LYS 77 HD3 -0.02 0.01 0.07 -0.04 1.68 1.70 3guqA1 LYS 77 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.95 3guqA1 LYS 77 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.93 3guqA1 THR 78 H -0.02 -0.07 -0.43 -0.55 8.28 7.20 3guqA1 THR 78 HA -0.02 0.11 0.51 -0.75 4.39 4.24 3guqA1 THR 78 HB -0.01 -0.09 0.05 -0.04 4.32 4.22 3guqA1 THR 78 HG23 -0.00 0.00 -0.22 -0.04 1.22 0.96 3guqA1 ASN 79 H -0.04 0.31 -0.25 -0.55 8.53 8.00 3guqA1 ASN 79 HA 0.00 -0.17 0.34 -0.75 4.76 4.18 3guqA1 ASN 79 HB2 -0.05 0.22 0.26 -0.04 2.88 3.26 3guqA1 ASN 79 HB3 -0.12 0.22 0.09 -0.04 2.79 2.94 3guqA1 ASN 79 HD21 -0.18 0.20 -0.03 -0.04 7.03 6.98 3guqA1 ASN 79 HD22 -0.23 0.03 -0.06 -0.04 7.74 7.44 3guqA1 ARG 80 H 0.02 -0.02 0.16 -0.55 8.46 8.07 3guqA1 ARG 80 HA 0.00 0.28 0.77 -0.75 4.34 4.64 3guqA1 ARG 80 HB2 0.03 -0.10 0.00 -0.04 1.90 1.79 3guqA1 ARG 80 HB3 0.02 -0.05 0.05 -0.04 1.80 1.78 3guqA1 ARG 80 HG2 0.01 0.10 -0.00 -0.04 1.67 1.73 3guqA1 ARG 80 HG3 0.01 0.02 0.01 -0.04 1.67 1.68 3guqA1 ARG 80 HD2 0.02 -0.06 -0.02 -0.04 3.22 3.12 3guqA1 ARG 80 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.15 3guqA1 ILE 81 H 0.06 0.01 -0.02 -0.55 8.25 7.76 3guqA1 ILE 81 HA 0.06 -0.11 0.43 -0.75 4.18 3.80 3guqA1 ILE 81 HB 0.28 0.14 0.04 -0.04 1.89 2.31 3guqA1 ILE 81 HG12 0.08 -0.07 0.01 -0.04 1.49 1.47 3guqA1 ILE 81 HG13 0.10 -0.08 0.05 -0.04 1.21 1.23 3guqA1 ILE 81 HG23 0.14 -0.01 -0.18 -0.04 0.93 0.85 3guqA1 ILE 81 HD13 0.20 0.02 -0.03 -0.04 0.88 1.03 3guqA1 LYS 82 H 0.05 -0.13 0.20 -0.55 8.42 8.00 3guqA1 LYS 82 HA 0.03 0.23 0.30 -0.75 4.32 4.12 3guqA1 LYS 82 HB2 0.03 -0.14 0.18 -0.04 1.87 1.89 3guqA1 LYS 82 HB3 0.03 -0.02 -0.03 -0.04 1.79 1.73 3guqA1 LYS 82 HG2 0.02 -0.05 0.02 -0.04 1.46 1.41 3guqA1 LYS 82 HG3 0.02 0.07 0.01 -0.04 1.46 1.51 3guqA1 LYS 82 HD2 0.02 0.15 0.07 -0.04 1.69 1.89 3guqA1 LYS 82 HD3 0.02 -0.10 0.04 -0.04 1.68 1.60 3guqA1 LYS 82 HE2 0.01 -0.08 0.00 -0.04 2.99 2.88 3guqA1 LYS 82 HE3 0.00 0.03 -0.06 -0.04 2.99 2.92 3guqA1 GLN 83 H 0.06 -0.18 0.07 -0.55 8.47 7.87 3guqA1 GLN 83 HA 0.04 0.04 0.41 -0.75 4.36 4.10 3guqA1 GLN 83 HB2 0.02 -0.14 0.14 -0.04 2.15 2.13 3guqA1 GLN 83 HB3 0.02 -0.03 -0.03 -0.04 2.02 1.93 3guqA1 GLN 83 HG2 -0.03 0.28 -0.14 -0.04 2.40 2.47 3guqA1 GLN 83 HG3 -0.00 -0.01 0.12 -0.04 2.39 2.45 3guqA1 GLN 83 HE21 -0.04 0.45 0.34 -0.04 6.97 7.68 3guqA1 GLN 83 HE22 -0.04 0.05 0.10 -0.04 7.69 7.76 3guqA1 LYS 84 H 0.04 0.09 0.17 -0.55 8.42 8.16 3guqA1 LYS 84 HA 0.19 0.19 0.75 -0.75 4.32 4.69 3guqA1 LYS 84 HB2 0.05 -0.00 0.15 -0.04 1.87 2.03 3guqA1 LYS 84 HB3 0.02 -0.05 0.03 -0.04 1.79 1.76 3guqA1 LYS 84 HG2 0.05 -0.03 -0.02 -0.04 1.46 1.43 3guqA1 LYS 84 HG3 0.09 -0.01 -0.09 -0.04 1.46 1.41 3guqA1 LYS 84 HD2 0.11 0.02 0.00 -0.04 1.69 1.79 3guqA1 LYS 84 HD3 0.13 0.10 0.00 -0.04 1.68 1.87 3guqA1 LYS 84 HE2 0.05 -0.03 0.00 -0.04 2.99 2.96 3guqA1 LYS 84 HE3 0.05 0.05 -0.01 -0.04 2.99 3.04 3guqA1 ILE 85 H -0.02 0.33 0.09 -0.55 8.25 8.11 3guqA1 ILE 85 HA -0.25 0.10 0.81 -0.75 4.18 4.08 3guqA1 ILE 85 HB -1.09 0.04 0.03 -0.04 1.89 0.83 3guqA1 ILE 85 HG12 -0.30 0.05 -0.24 -0.04 1.49 0.96 3guqA1 ILE 85 HG13 -0.25 0.04 -0.56 -0.04 1.21 0.40 3guqA1 ILE 85 HG23 -1.10 0.02 -0.13 -0.04 0.93 -0.32 3guqA1 ILE 85 HD13 -0.33 -0.02 -0.11 -0.04 0.88 0.37 3guqA1 THR 86 H -0.13 0.12 0.12 -0.55 8.28 7.84 3guqA1 THR 86 HA 0.06 0.24 0.62 -0.75 4.39 4.56 3guqA1 THR 86 HB 0.03 -0.04 0.14 -0.04 4.32 4.42 3guqA1 THR 86 HG23 0.00 0.06 -0.03 -0.04 1.22 1.21 3guqA1 ASN 87 H 0.10 0.23 0.17 -0.55 8.53 8.48 3guqA1 ASN 87 HA 0.27 0.13 0.40 -0.75 4.76 4.81 3guqA1 ASN 87 HB2 0.08 0.08 0.15 -0.04 2.88 3.14 3guqA1 ASN 87 HB3 0.06 -0.01 0.12 -0.04 2.79 2.92 3guqA1 ASN 87 HD21 0.03 0.04 -0.04 -0.04 7.03 7.02 3guqA1 ASN 87 HD22 0.04 -0.01 -0.09 -0.04 7.74 7.64 3guqA1 GLU 88 H 0.05 0.07 -0.15 -0.55 8.60 8.02 3guqA1 GLU 88 HA 0.04 0.10 0.40 -0.75 4.29 4.08 3guqA1 GLU 88 HB2 0.01 -0.06 0.07 -0.04 2.09 2.07 3guqA1 GLU 88 HB3 0.01 0.09 0.01 -0.04 1.99 2.05 3guqA1 GLU 88 HG2 0.01 0.07 0.02 -0.04 2.34 2.41 3guqA1 GLU 88 HG3 0.02 0.05 0.02 -0.04 2.34 2.38 3guqA1 MET 89 H -0.02 -0.02 -0.25 -0.55 8.47 7.62 3guqA1 MET 89 HA -0.06 0.11 0.56 -0.75 4.52 4.37 3guqA1 MET 89 HB2 -0.22 -0.03 0.16 -0.04 2.15 2.02 3guqA1 MET 89 HB3 -0.25 0.07 -0.01 -0.04 2.03 1.80 3guqA1 MET 89 HG2 -0.08 0.15 0.05 -0.04 2.63 2.70 3guqA1 MET 89 HG3 -0.06 -0.10 0.04 -0.04 2.56 2.40 3guqA1 MET 89 HE3 -0.14 0.06 0.04 -0.04 2.10 2.03 3guqA1 PHE 90 H 0.05 0.50 -0.19 -0.55 8.34 8.16 3guqA1 PHE 90 HA -0.04 0.03 0.42 -0.75 4.62 4.27 3guqA1 PHE 90 HB2 -0.03 0.08 0.17 -0.04 3.15 3.33 3guqA1 PHE 90 HB3 -0.01 -0.01 -0.10 -0.04 3.06 2.90 3guqA1 PHE 90 HD2 -0.06 -0.00 -0.19 -0.04 7.28 6.98 3guqA1 PHE 90 HE2 -0.21 0.04 -0.19 -0.04 7.38 6.98 3guqA1 PHE 90 HZ -0.34 0.03 -0.09 -0.04 7.32 6.87 3guqA1 ILE 91 H 0.14 0.61 -0.00 -0.55 8.25 8.45 3guqA1 ILE 91 HA 0.07 0.01 0.51 -0.75 4.18 4.01 3guqA1 ILE 91 HB 0.04 0.08 0.15 -0.04 1.89 2.13 3guqA1 ILE 91 HG12 0.04 -0.01 0.05 -0.04 1.49 1.53 3guqA1 ILE 91 HG13 0.07 0.02 0.07 -0.04 1.21 1.33 3guqA1 ILE 91 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.76 3guqA1 ILE 91 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.80 3guqA1 GLN 92 H 0.02 0.48 -0.32 -0.55 8.47 8.10 3guqA1 GLN 92 HA 0.01 -0.02 0.54 -0.75 4.36 4.13 3guqA1 GLN 92 HB2 -0.02 0.09 0.29 -0.04 2.15 2.46 3guqA1 GLN 92 HB3 -0.03 0.02 -0.03 -0.04 2.02 1.94 3guqA1 GLN 92 HG2 -0.01 -0.05 0.08 -0.04 2.40 2.39 3guqA1 GLN 92 HG3 -0.01 -0.02 0.03 -0.04 2.39 2.35 3guqA1 GLN 92 HE21 -0.01 0.04 0.04 -0.04 6.97 7.00 3guqA1 GLN 92 HE22 -0.01 -0.04 0.03 -0.04 7.69 7.63 3guqA1 MET 93 H 0.01 0.45 -0.18 -0.55 8.47 8.20 3guqA1 MET 93 HA 0.01 0.03 0.43 -0.75 4.52 4.23 3guqA1 MET 93 HB2 0.08 0.19 0.06 -0.04 2.15 2.44 3guqA1 MET 93 HB3 0.04 -0.12 0.02 -0.04 2.03 1.93 3guqA1 MET 93 HG2 -0.06 -0.05 -0.01 -0.04 2.63 2.47 3guqA1 MET 93 HG3 -0.11 0.17 0.04 -0.04 2.56 2.63 3guqA1 MET 93 HE3 -0.62 -0.01 -0.14 -0.04 2.10 1.29 3guqA1 THR 94 H 0.05 0.42 -0.62 -0.55 8.28 7.58 3guqA1 THR 94 HA 0.07 -0.00 0.28 -0.75 4.39 3.98 3guqA1 THR 94 HB 0.02 -0.01 0.04 -0.04 4.32 4.33 3guqA1 THR 94 HG23 0.04 -0.03 -0.06 -0.04 1.22 1.13 3guqA1 GLN 95 H 0.03 0.31 -0.15 -0.55 8.47 8.12 3guqA1 GLN 95 HA 0.05 0.01 0.40 -0.75 4.36 4.07 3guqA1 GLN 95 HB2 0.02 0.11 0.15 -0.04 2.15 2.39 3guqA1 GLN 95 HB3 0.04 0.02 -0.02 -0.04 2.02 2.02 3guqA1 GLN 95 HG2 -0.04 -0.03 0.02 -0.04 2.40 2.30 3guqA1 GLN 95 HG3 -0.01 0.02 0.02 -0.04 2.39 2.38 3guqA1 GLN 95 HE21 0.04 -0.01 -0.04 -0.04 6.97 6.92 3guqA1 GLN 95 HE22 0.02 0.03 -0.03 -0.04 7.69 7.68 3guqA1 PRO 96 HA 0.08 0.02 0.44 -0.51 4.44 4.47 3guqA1 PRO 96 HB2 0.05 0.04 -0.13 -0.04 2.28 2.20 3guqA1 PRO 96 HB3 0.04 -0.07 0.03 -0.04 2.02 1.98 3guqA1 PRO 96 HG2 0.03 0.04 -0.02 -0.04 2.03 2.04 3guqA1 PRO 96 HG3 0.03 0.09 -0.04 -0.04 2.03 2.07 3guqA1 PRO 96 HD2 0.04 0.09 -0.25 -0.04 3.68 3.53 3guqA1 PRO 96 HD3 0.04 0.10 0.10 -0.04 3.65 3.84 3guqA1 ILE 97 H 0.09 0.57 -0.28 -0.55 8.25 8.07 3guqA1 ILE 97 HA 0.11 -0.01 0.47 -0.75 4.18 3.99 3guqA1 ILE 97 HB 0.10 0.10 0.12 -0.04 1.89 2.16 3guqA1 ILE 97 HG12 0.07 -0.09 -0.04 -0.04 1.49 1.39 3guqA1 ILE 97 HG13 0.07 0.16 0.01 -0.04 1.21 1.41 3guqA1 ILE 97 HG23 0.10 -0.02 -0.13 -0.04 0.93 0.84 3guqA1 ILE 97 HD13 0.07 -0.02 -0.12 -0.04 0.88 0.77 3guqA1 TYR 98 H 0.21 0.62 -0.00 -0.55 8.29 8.56 3guqA1 TYR 98 HA 0.06 -0.01 0.41 -0.75 4.56 4.26 3guqA1 TYR 98 HB2 0.03 -0.01 0.13 -0.04 3.06 3.18 3guqA1 TYR 98 HB3 0.03 0.19 0.24 -0.04 2.98 3.40 3guqA1 TYR 98 HD2 0.03 0.02 -0.19 -0.04 7.15 6.96 3guqA1 TYR 98 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.75 3guqA1 ASP 99 H 0.22 0.72 -0.04 -0.55 8.40 8.75 3guqA1 ASP 99 HA -0.01 -0.01 0.38 -0.75 4.63 4.24 3guqA1 ASP 99 HB2 0.08 0.10 0.08 -0.04 2.71 2.93 3guqA1 ASP 99 HB3 0.05 -0.08 -0.03 -0.04 2.70 2.60 3guqA1 SER 100 H 0.06 0.39 -0.64 -0.55 8.46 7.72 3guqA1 SER 100 HA 0.00 -0.01 0.61 -0.75 4.49 4.34 3guqA1 SER 100 HB2 0.10 -0.08 0.12 -0.04 3.95 4.05 3guqA1 SER 100 HB3 0.10 0.14 0.02 -0.04 3.93 4.15 3guqA1 LEU 101 H -0.02 0.46 -0.13 -0.55 8.37 8.13 3guqA1 LEU 101 HA 0.07 0.01 0.53 -0.75 4.35 4.21 3guqA1 LEU 101 HB2 -0.14 0.13 0.17 -0.04 1.64 1.76 3guqA1 LEU 101 HB3 0.00 -0.08 0.01 -0.04 1.64 1.53 3guqA1 LEU 101 HG 0.05 0.17 0.14 -0.04 1.64 1.96 3guqA1 LEU 101 HD13 0.04 -0.04 0.01 -0.04 0.93 0.90 3guqA1 LEU 101 HD23 0.22 -0.04 -0.06 -0.04 0.89 0.98 3guqA1 MET 102 H -0.01 0.54 0.19 -0.55 8.47 8.64 3guqA1 MET 102 HA -0.05 0.18 0.86 -0.75 4.52 4.76 3guqA1 MET 102 HB2 -0.07 -0.10 -0.20 -0.04 2.15 1.74 3guqA1 MET 102 HB3 -0.05 -0.02 -0.02 -0.04 2.03 1.90 3guqA1 MET 102 HG2 -0.08 0.21 -0.32 -0.04 2.63 2.40 3guqA1 MET 102 HG3 -0.11 -0.10 -0.16 -0.04 2.56 2.15 3guqA1 MET 102 HE3 -0.07 -0.03 -0.01 -0.04 2.10 1.95 3guqA1 ASN 103 H -0.03 0.18 0.10 -0.55 8.53 8.24 3guqA1 ASN 103 HA -0.02 0.07 0.32 -0.75 4.76 4.37 3guqA1 ASN 103 HB2 0.00 0.05 -0.32 -0.04 2.88 2.57 3guqA1 ASN 103 HB3 -0.00 0.03 0.17 -0.04 2.79 2.95 3guqA1 ASN 103 HD21 -0.02 0.03 -0.06 -0.04 7.03 6.93 3guqA1 ASN 103 HD22 -0.02 0.00 -0.15 -0.04 7.74 7.53 3guqA1 VAL 104 H -0.02 0.12 -0.02 -0.55 8.24 7.77 3guqA1 VAL 104 HA 0.00 0.44 1.15 -0.75 4.13 4.96 3guqA1 VAL 104 HB 0.01 0.02 -0.13 -0.04 2.12 1.97 3guqA1 VAL 104 HG13 -0.02 0.02 -0.22 -0.04 0.97 0.70 3guqA1 VAL 104 HG23 -0.02 -0.01 -0.11 -0.04 0.95 0.77 3guqA1 ASP 105 H -0.02 0.53 0.34 -0.55 8.40 8.69 3guqA1 ASP 105 HA -0.03 0.09 0.79 -0.75 4.63 4.74 3guqA1 ASP 105 HB2 -0.05 -0.02 -0.04 -0.04 2.71 2.57 3guqA1 ASP 105 HB3 -0.04 0.06 -0.06 -0.04 2.70 2.62 3guqA1 ARG 106 H -0.04 0.15 0.15 -0.55 8.46 8.17 3guqA1 ARG 106 HA -0.09 0.21 0.86 -0.75 4.34 4.57 3guqA1 ARG 106 HB2 -0.03 -0.00 0.14 -0.04 1.90 1.97 3guqA1 ARG 106 HB3 -0.04 -0.02 0.17 -0.04 1.80 1.87 3guqA1 ARG 106 HG2 -0.08 0.14 0.11 -0.04 1.67 1.80 3guqA1 ARG 106 HG3 -0.03 -0.01 0.02 -0.04 1.67 1.62 3guqA1 ARG 106 HD2 -0.03 -0.01 -0.17 -0.04 3.22 2.96 3guqA1 ARG 106 HD3 -0.00 0.00 -0.05 -0.04 3.22 3.13 3guqA1 LEU 107 H -0.20 0.69 0.29 -0.55 8.37 8.61 3guqA1 LEU 107 HA -0.12 0.11 0.70 -0.75 4.35 4.29 3guqA1 LEU 107 HB2 -0.34 0.01 -0.10 -0.04 1.64 1.18 3guqA1 LEU 107 HB3 -0.20 -0.05 0.07 -0.04 1.64 1.42 3guqA1 LEU 107 HG -0.14 0.06 -0.21 -0.04 1.64 1.31 3guqA1 LEU 107 HD13 -0.10 -0.01 -0.08 -0.04 0.93 0.70 3guqA1 LEU 107 HD23 -0.08 -0.03 -0.30 -0.04 0.89 0.44 3guqA1 GLY 108 H -0.27 0.20 0.02 -0.55 8.43 7.83 3guqA1 GLY 108 HA2 -0.03 0.02 0.32 -0.51 4.01 3.81 3guqA1 GLY 108 HA3 -0.36 0.10 0.48 -0.51 4.01 3.73 3guqA1 ILE 109 H 0.23 0.23 0.18 -0.55 8.25 8.34 3guqA1 ILE 109 HA 0.28 0.34 1.05 -0.75 4.18 5.10 3guqA1 ILE 109 HB 0.14 -0.04 0.11 -0.04 1.89 2.05 3guqA1 ILE 109 HG12 0.04 -0.09 -0.23 -0.04 1.49 1.17 3guqA1 ILE 109 HG13 0.06 -0.04 -0.04 -0.04 1.21 1.15 3guqA1 ILE 109 HG23 0.12 -0.00 -0.17 -0.04 0.93 0.83 3guqA1 ILE 109 HD13 0.06 0.03 0.05 -0.04 0.88 0.98 3guqA1 TYR 110 H 0.59 0.60 0.23 -0.55 8.29 9.16 3guqA1 TYR 110 HA 0.16 0.18 0.90 -0.75 4.56 5.04 3guqA1 TYR 110 HB2 -0.16 0.00 -0.18 -0.04 3.06 2.69 3guqA1 TYR 110 HB3 0.08 -0.06 0.04 -0.04 2.98 3.00 3guqA1 TYR 110 HD2 -0.11 -0.06 -0.08 -0.04 7.15 6.86 3guqA1 TYR 110 HE2 -0.10 0.07 -0.09 -0.04 6.85 6.70 3guqA1 ILE 111 H -0.31 0.21 0.08 -0.55 8.25 7.68 3guqA1 ILE 111 HA -0.12 0.30 0.90 -0.75 4.18 4.50 3guqA1 ILE 111 HB -0.15 0.01 0.08 -0.04 1.89 1.79 3guqA1 ILE 111 HG12 -0.03 -0.01 -0.13 -0.04 1.49 1.28 3guqA1 ILE 111 HG13 -0.02 -0.02 -0.29 -0.04 1.21 0.85 3guqA1 ILE 111 HG23 -0.08 -0.01 -0.35 -0.04 0.93 0.45 3guqA1 ILE 111 HD13 0.00 0.00 -0.08 -0.04 0.88 0.77 3guqA1 ASN 112 H -0.06 0.70 0.29 -0.55 8.53 8.91 3guqA1 ASN 112 HA -0.15 0.21 0.71 -0.75 4.76 4.77 3guqA1 ASN 112 HB2 0.28 0.13 0.15 -0.04 2.88 3.41 3guqA1 ASN 112 HB3 0.09 -0.21 0.26 -0.04 2.79 2.89 3guqA1 ASN 112 HD21 0.11 0.02 0.01 -0.04 7.03 7.13 3guqA1 ASN 112 HD22 0.21 0.07 0.02 -0.04 7.74 8.01 3guqA1 PRO 113 HA -0.04 0.08 0.42 -0.51 4.44 4.39 3guqA1 PRO 113 HB2 -0.00 0.03 -0.01 -0.04 2.28 2.25 3guqA1 PRO 113 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 3guqA1 PRO 113 HG2 -0.00 0.07 0.11 -0.04 2.03 2.17 3guqA1 PRO 113 HG3 -0.06 0.10 0.12 -0.04 2.03 2.15 3guqA1 PRO 113 HD2 0.01 0.03 0.26 -0.04 3.68 3.93 3guqA1 PRO 113 HD3 -0.15 0.39 0.44 -0.04 3.65 4.30 3guqA1 ASN 114 H 0.02 0.13 -0.10 -0.55 8.53 8.03 3guqA1 ASN 114 HA 0.01 0.13 0.49 -0.75 4.76 4.64 3guqA1 ASN 114 HB2 0.04 -0.03 0.04 -0.04 2.88 2.89 3guqA1 ASN 114 HB3 0.03 0.04 0.02 -0.04 2.79 2.83 3guqA1 ASN 114 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 3guqA1 ASN 114 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 3guqA1 ASN 115 H 0.04 0.04 -0.32 -0.55 8.53 7.74 3guqA1 ASN 115 HA 0.05 0.18 0.52 -0.75 4.76 4.76 3guqA1 ASN 115 HB2 0.09 -0.03 0.02 -0.04 2.88 2.93 3guqA1 ASN 115 HB3 0.08 -0.15 0.06 -0.04 2.79 2.73 3guqA1 ASN 115 HD21 0.12 -0.00 0.00 -0.04 7.03 7.10 3guqA1 ASN 115 HD22 0.12 0.07 0.22 -0.04 7.74 8.10 3guqA1 GLU 116 H 0.01 0.24 -0.22 -0.55 8.60 8.08 3guqA1 GLU 116 HA -0.01 0.08 0.24 -0.75 4.29 3.84 3guqA1 GLU 116 HB2 0.03 0.18 0.15 -0.04 2.09 2.41 3guqA1 GLU 116 HB3 0.02 -0.18 0.31 -0.04 1.99 2.10 3guqA1 GLU 116 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.29 3guqA1 GLU 116 HG3 0.00 0.12 -0.01 -0.04 2.34 2.41 3guqA1 GLU 117 H -0.01 0.13 -0.04 -0.55 8.60 8.13 3guqA1 GLU 117 HA -0.32 0.20 0.86 -0.75 4.29 4.27 3guqA1 GLU 117 HB2 -0.03 0.02 -0.05 -0.04 2.09 2.00 3guqA1 GLU 117 HB3 -0.05 -0.09 0.11 -0.04 1.99 1.91 3guqA1 GLU 117 HG2 -0.91 0.04 -0.22 -0.04 2.34 1.21 3guqA1 GLU 117 HG3 -1.41 0.04 -0.13 -0.04 2.34 0.80 3guqA1 VAL 118 H -0.29 0.68 0.33 -0.55 8.24 8.41 3guqA1 VAL 118 HA -0.01 0.21 0.84 -0.75 4.13 4.42 3guqA1 VAL 118 HB -0.09 -0.00 0.06 -0.04 2.12 2.05 3guqA1 VAL 118 HG13 0.03 -0.02 -0.22 -0.04 0.97 0.72 3guqA1 VAL 118 HG23 -0.04 -0.01 -0.21 -0.04 0.95 0.65 3guqA1 PHE 119 H 0.44 0.74 0.38 -0.55 8.34 9.34 3guqA1 PHE 119 HA 0.10 0.25 0.93 -0.75 4.62 5.15 3guqA1 PHE 119 HB2 0.42 -0.05 0.03 -0.04 3.15 3.51 3guqA1 PHE 119 HB3 0.36 0.02 -0.06 -0.04 3.06 3.34 3guqA1 PHE 119 HD2 0.16 0.11 -0.07 -0.04 7.28 7.43 3guqA1 PHE 119 HE2 0.06 -0.03 -0.07 -0.04 7.38 7.30 3guqA1 PHE 119 HZ 0.04 -0.02 -0.07 -0.04 7.32 7.24 3guqA1 ALA 120 H 0.26 0.49 0.34 -0.55 8.40 8.94 3guqA1 ALA 120 HA 0.06 0.25 1.01 -0.75 4.34 4.90 3guqA1 ALA 120 HB3 0.03 0.01 -0.15 -0.04 1.41 1.26 3guqA1 LEU 121 H -0.49 0.59 0.33 -0.55 8.37 8.25 3guqA1 LEU 121 HA -0.21 0.36 1.02 -0.75 4.35 4.76 3guqA1 LEU 121 HB2 -1.86 -0.02 0.01 -0.04 1.64 -0.27 3guqA1 LEU 121 HB3 -0.76 -0.19 0.02 -0.04 1.64 0.67 3guqA1 LEU 121 HG -0.31 0.05 -0.05 -0.04 1.64 1.30 3guqA1 LEU 121 HD13 -0.52 -0.03 -0.11 -0.04 0.93 0.23 3guqA1 LEU 121 HD23 -0.13 0.04 -0.04 -0.04 0.89 0.72 3guqA1 VAL 122 H -0.10 0.68 0.37 -0.55 8.24 8.65 3guqA1 VAL 122 HA -0.09 0.32 0.94 -0.75 4.13 4.54 3guqA1 VAL 122 HB -0.02 0.01 -0.11 -0.04 2.12 1.96 3guqA1 VAL 122 HG13 0.00 -0.05 -0.29 -0.04 0.97 0.59 3guqA1 VAL 122 HG23 -0.02 0.03 -0.15 -0.04 0.95 0.76 3guqA1 ARG 123 H -0.04 0.32 0.18 -0.55 8.46 8.36 3guqA1 ARG 123 HA -0.05 0.26 0.93 -0.75 4.34 4.73 3guqA1 ARG 123 HB2 -0.08 -0.02 -0.29 -0.04 1.90 1.47 3guqA1 ARG 123 HB3 -0.06 -0.07 0.11 -0.04 1.80 1.75 3guqA1 ARG 123 HG2 -0.09 -0.01 -0.04 -0.04 1.67 1.48 3guqA1 ARG 123 HG3 -0.08 -0.05 -0.08 -0.04 1.67 1.42 3guqA1 ARG 123 HD2 -0.05 0.11 -0.34 -0.04 3.22 2.90 3guqA1 ARG 123 HD3 -0.11 0.00 -0.21 -0.04 3.22 2.86 3guqA1 ALA 124 H -0.00 0.74 0.31 -0.55 8.40 8.90 3guqA1 ALA 124 HA 0.05 0.04 0.77 -0.75 4.34 4.45 3guqA1 ALA 124 HB3 0.15 0.01 0.12 -0.04 1.41 1.66 3guqA1 ARG 125 H 0.06 0.61 0.29 -0.55 8.46 8.86 3guqA1 ARG 125 HA 0.07 0.01 0.47 -0.75 4.34 4.13 3guqA1 ARG 125 HB2 0.02 0.07 0.25 -0.04 1.90 2.20 3guqA1 ARG 125 HB3 0.03 -0.10 0.03 -0.04 1.80 1.73 3guqA1 ARG 125 HG2 0.00 -0.06 0.04 -0.04 1.67 1.61 3guqA1 ARG 125 HG3 0.00 0.15 0.14 -0.04 1.67 1.92 3guqA1 ARG 125 HD2 -0.00 -0.04 0.03 -0.04 3.22 3.17 3guqA1 ARG 125 HD3 0.00 -0.04 0.02 -0.04 3.22 3.16 3guqA1 GLY 126 H 0.10 0.50 0.10 -0.55 8.43 8.58 3guqA1 GLY 126 HA2 -0.11 0.11 0.47 -0.51 4.01 3.97 3guqA1 GLY 126 HA3 -0.07 -0.02 0.34 -0.51 4.01 3.75 3guqA1 PHE 127 H -0.23 0.26 0.19 -0.55 8.34 8.01 3guqA1 PHE 127 HA -0.23 0.13 0.57 -0.75 4.62 4.34 3guqA1 PHE 127 HB2 -0.21 0.10 -0.15 -0.04 3.15 2.85 3guqA1 PHE 127 HB3 -0.80 0.05 -0.30 -0.04 3.06 1.96 3guqA1 PHE 127 HD2 -0.46 0.00 -0.14 -0.04 7.28 6.64 3guqA1 PHE 127 HE2 -0.07 -0.01 -0.08 -0.04 7.38 7.17 3guqA1 PHE 127 HZ -0.02 0.07 -0.05 -0.04 7.32 7.28 3guqA1 ASP 128 H -0.16 0.76 0.23 -0.55 8.40 8.68 3guqA1 ASP 128 HA -0.36 0.05 0.53 -0.75 4.63 4.10 3guqA1 ASP 128 HB2 -0.14 0.11 0.09 -0.04 2.71 2.73 3guqA1 ASP 128 HB3 -0.12 0.08 0.26 -0.04 2.70 2.88 3guqA1 LYS 129 H -0.51 0.23 0.25 -0.55 8.42 7.84 3guqA1 LYS 129 HA -0.42 0.14 0.33 -0.75 4.32 3.61 3guqA1 LYS 129 HB2 -0.10 0.01 -0.04 -0.04 1.87 1.70 3guqA1 LYS 129 HB3 -0.17 0.08 0.08 -0.04 1.79 1.73 3guqA1 LYS 129 HG2 -0.45 0.09 0.15 -0.04 1.46 1.22 3guqA1 LYS 129 HG3 -0.22 -0.07 0.15 -0.04 1.46 1.27 3guqA1 LYS 129 HD2 -0.06 -0.00 0.00 -0.04 1.69 1.59 3guqA1 LYS 129 HD3 -0.06 0.04 0.03 -0.04 1.68 1.65 3guqA1 LYS 129 HE2 -0.06 0.03 0.04 -0.04 2.99 2.95 3guqA1 LYS 129 HE3 -0.12 -0.02 0.06 -0.04 2.99 2.87 3guqA1 ASP 130 H -0.15 0.08 -0.10 -0.55 8.40 7.69 3guqA1 ASP 130 HA -0.02 0.12 0.43 -0.75 4.63 4.40 3guqA1 ASP 130 HB2 -0.06 -0.01 0.07 -0.04 2.71 2.66 3guqA1 ASP 130 HB3 -0.03 0.07 0.01 -0.04 2.70 2.71 3guqA1 ALA 131 H -0.07 0.06 -0.13 -0.55 8.40 7.72 3guqA1 ALA 131 HA -0.00 0.08 0.57 -0.75 4.34 4.24 3guqA1 ALA 131 HB3 -0.03 0.05 0.05 -0.04 1.41 1.45 3guqA1 LEU 132 H -0.01 0.29 -0.40 -0.55 8.37 7.70 3guqA1 LEU 132 HA 0.07 0.13 0.32 -0.75 4.35 4.11 3guqA1 LEU 132 HB2 0.24 0.07 0.05 -0.04 1.64 1.96 3guqA1 LEU 132 HB3 0.19 0.03 0.12 -0.04 1.64 1.93 3guqA1 LEU 132 HG 0.09 -0.05 -0.24 -0.04 1.64 1.39 3guqA1 LEU 132 HD13 0.09 0.01 -0.17 -0.04 0.93 0.82 3guqA1 LEU 132 HD23 0.19 -0.00 -0.09 -0.04 0.89 0.94 3guqA1 SER 133 H 0.03 0.73 0.05 -0.55 8.46 8.73 3guqA1 SER 133 HA -0.01 -0.02 0.35 -0.75 4.49 4.06 3guqA1 SER 133 HB2 0.06 0.07 0.12 -0.04 3.95 4.16 3guqA1 SER 133 HB3 0.11 -0.05 0.03 -0.04 3.93 3.98 3guqA1 GLU 134 H 0.05 0.38 -0.54 -0.55 8.60 7.94 3guqA1 GLU 134 HA 0.14 0.01 0.32 -0.75 4.29 4.00 3guqA1 GLU 134 HB2 0.04 0.11 0.12 -0.04 2.09 2.31 3guqA1 GLU 134 HB3 0.03 0.07 0.10 -0.04 1.99 2.15 3guqA1 GLU 134 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.29 3guqA1 GLU 134 HG3 0.04 -0.02 -0.05 -0.04 2.34 2.27 3guqA1 GLY 135 H 0.04 0.59 -0.05 -0.55 8.43 8.46 3guqA1 GLY 135 HA2 0.04 0.01 0.34 -0.51 4.01 3.88 3guqA1 GLY 135 HA3 0.04 0.06 0.32 -0.51 4.01 3.92 3guqA1 LEU 136 H 0.01 0.52 -0.31 -0.55 8.37 8.04 3guqA1 LEU 136 HA -0.03 0.05 0.31 -0.75 4.35 3.93 3guqA1 LEU 136 HB2 -0.10 0.09 0.07 -0.04 1.64 1.65 3guqA1 LEU 136 HB3 -0.11 -0.09 -0.05 -0.04 1.64 1.36 3guqA1 LEU 136 HG 0.01 0.21 -0.06 -0.04 1.64 1.75 3guqA1 LEU 136 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.75 3guqA1 LEU 136 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 3guqA1 HIS 137 H 0.02 0.51 -0.07 -0.55 8.41 8.32 3guqA1 HIS 137 HA -0.01 0.13 0.49 -0.75 4.63 4.50 3guqA1 HIS 137 HB2 0.00 0.14 0.19 -0.04 3.26 3.56 3guqA1 HIS 137 HB3 -0.00 -0.05 -0.00 -0.04 3.20 3.10 3guqA1 HIS 137 HD2 -0.00 0.07 -0.02 -0.04 6.97 6.98 3guqA1 HIS 137 HE1 0.01 -0.05 -0.02 -0.04 7.75 7.63 3guqA1 LYS 138 H 0.08 0.47 -0.26 -0.55 8.42 8.16 3guqA1 LYS 138 HA 0.04 -0.00 0.43 -0.75 4.32 4.03 3guqA1 LYS 138 HB2 0.03 0.18 0.10 -0.04 1.87 2.14 3guqA1 LYS 138 HB3 0.02 -0.06 0.05 -0.04 1.79 1.76 3guqA1 LYS 138 HG2 0.02 -0.06 0.03 -0.04 1.46 1.42 3guqA1 LYS 138 HG3 0.04 0.15 0.03 -0.04 1.46 1.64 3guqA1 LYS 138 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 3guqA1 LYS 138 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 3guqA1 LYS 138 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.89 3guqA1 LYS 138 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.89 3guqA1 MET 139 H 0.01 0.34 -0.47 -0.55 8.47 7.80 3guqA1 MET 139 HA -0.00 0.17 0.91 -0.75 4.52 4.84 3guqA1 MET 139 HB2 -0.02 -0.07 0.15 -0.04 2.15 2.16 3guqA1 MET 139 HB3 -0.01 0.02 0.01 -0.04 2.03 2.01 3guqA1 MET 139 HG2 -0.02 0.10 0.12 -0.04 2.63 2.80 3guqA1 MET 139 HG3 -0.05 -0.05 -0.10 -0.04 2.56 2.32 3guqA1 MET 139 HE3 -0.09 0.03 -0.03 -0.04 2.10 1.96 3guqA1 SER 140 H 0.02 0.45 -0.29 -0.55 8.46 8.09 3guqA1 SER 140 HA 0.01 0.06 0.20 -0.75 4.49 4.02 3guqA1 SER 140 HB2 -0.02 0.17 0.06 -0.04 3.95 4.11 3guqA1 SER 140 HB3 -0.01 -0.09 0.11 -0.04 3.93 3.90 3guqA1 LEU 141 H -0.03 0.34 -0.06 -0.55 8.37 8.08 3guqA1 LEU 141 HA -0.05 0.04 0.80 -0.75 4.35 4.38 3guqA1 LEU 141 HB2 -0.10 0.16 -0.06 -0.04 1.64 1.59 3guqA1 LEU 141 HB3 -0.11 -0.03 -0.09 -0.04 1.64 1.37 3guqA1 LEU 141 HG -0.12 -0.10 -0.11 -0.04 1.64 1.26 3guqA1 LEU 141 HD13 -0.14 0.01 -0.16 -0.04 0.93 0.60 3guqA1 LEU 141 HD23 -0.12 0.02 -0.10 -0.04 0.89 0.65 3guqA1 ASP 142 H -0.00 0.17 0.09 -0.55 8.40 8.12 3guqA1 ASP 142 HA 0.04 0.11 0.49 -0.75 4.63 4.52 3guqA1 ASP 142 HB2 -0.01 -0.05 0.01 -0.04 2.71 2.63 3guqA1 ASP 142 HB3 0.02 -0.22 -0.36 -0.04 2.70 2.09 3guqA1 ASN 143 H 0.09 0.18 0.14 -0.55 8.53 8.40 3guqA1 ASN 143 HA 0.18 0.16 0.48 -0.75 4.76 4.82 3guqA1 ASN 143 HB2 0.07 -0.05 0.13 -0.04 2.88 2.98 3guqA1 ASN 143 HB3 0.11 0.06 0.03 -0.04 2.79 2.95 3guqA1 ASN 143 HD21 0.04 0.08 0.06 -0.04 7.03 7.17 3guqA1 ASN 143 HD22 0.05 -0.03 0.09 -0.04 7.74 7.81 3guqA1 GLN 144 H 0.03 0.09 -0.05 -0.55 8.47 8.01 3guqA1 GLN 144 HA 0.03 0.13 0.44 -0.75 4.36 4.20 3guqA1 GLN 144 HB2 0.03 0.02 0.14 -0.04 2.15 2.30 3guqA1 GLN 144 HB3 0.02 -0.12 0.10 -0.04 2.02 1.99 3guqA1 GLN 144 HG2 0.02 0.01 0.03 -0.04 2.40 2.42 3guqA1 GLN 144 HG3 0.02 0.06 0.04 -0.04 2.39 2.47 3guqA1 GLN 144 HE21 0.02 0.63 0.01 -0.04 6.97 7.60 3guqA1 GLN 144 HE22 0.02 -0.04 -0.04 -0.04 7.69 7.60 3guqA1 ALA 145 H 0.01 0.04 -0.15 -0.55 8.40 7.76 3guqA1 ALA 145 HA 0.02 0.02 0.41 -0.75 4.34 4.04 3guqA1 ALA 145 HB3 -0.04 0.04 0.00 -0.04 1.41 1.37 3guqA1 VAL 146 H -0.09 0.48 -0.35 -0.55 8.24 7.73 3guqA1 VAL 146 HA -0.08 0.04 0.45 -0.75 4.13 3.78 3guqA1 VAL 146 HB -0.21 -0.03 0.04 -0.04 2.12 1.88 3guqA1 VAL 146 HG13 -0.58 0.03 -0.08 -0.04 0.97 0.30 3guqA1 VAL 146 HG23 -0.19 0.00 -0.11 -0.04 0.95 0.61 3guqA1 SER 147 H -0.01 0.61 -0.05 -0.55 8.46 8.46 3guqA1 SER 147 HA 0.03 -0.00 0.41 -0.75 4.49 4.17 3guqA1 SER 147 HB2 0.02 0.12 0.25 -0.04 3.95 4.30 3guqA1 SER 147 HB3 0.03 -0.03 0.02 -0.04 3.93 3.91 3guqA1 ILE 148 H 0.02 0.53 -0.17 -0.55 8.25 8.08 3guqA1 ILE 148 HA 0.04 0.05 0.37 -0.75 4.18 3.88 3guqA1 ILE 148 HB 0.04 0.05 0.10 -0.04 1.89 2.03 3guqA1 ILE 148 HG12 0.03 0.01 -0.04 -0.04 1.49 1.46 3guqA1 ILE 148 HG13 0.03 0.00 -0.03 -0.04 1.21 1.17 3guqA1 ILE 148 HG23 0.06 -0.02 -0.09 -0.04 0.93 0.84 3guqA1 ILE 148 HD13 0.04 -0.04 -0.22 -0.04 0.88 0.61 3guqA1 LEU 149 H 0.02 0.65 -0.06 -0.55 8.37 8.43 3guqA1 LEU 149 HA 0.05 0.01 0.30 -0.75 4.35 3.96 3guqA1 LEU 149 HB2 0.00 0.02 0.13 -0.04 1.64 1.76 3guqA1 LEU 149 HB3 0.03 -0.03 0.01 -0.04 1.64 1.60 3guqA1 LEU 149 HG 0.02 0.11 0.13 -0.04 1.64 1.85 3guqA1 LEU 149 HD13 -0.08 -0.03 -0.16 -0.04 0.93 0.62 3guqA1 LEU 149 HD23 0.08 -0.01 -0.04 -0.04 0.89 0.88 3guqA1 VAL 150 H 0.04 0.79 -0.09 -0.55 8.24 8.42 3guqA1 VAL 150 HA 0.11 -0.00 0.32 -0.75 4.13 3.81 3guqA1 VAL 150 HB 0.07 0.16 0.12 -0.04 2.12 2.42 3guqA1 VAL 150 HG13 0.19 -0.03 -0.10 -0.04 0.97 0.99 3guqA1 VAL 150 HG23 0.07 -0.01 -0.00 -0.04 0.95 0.97 3guqA1 ALA 151 H 0.06 0.52 -0.28 -0.55 8.40 8.15 3guqA1 ALA 151 HA 0.09 -0.01 0.62 -0.75 4.34 4.29 3guqA1 ALA 151 HB3 0.05 0.02 0.13 -0.04 1.41 1.57 3guqA1 LYS 152 H 0.04 0.51 -0.19 -0.55 8.42 8.22 3guqA1 LYS 152 HA 0.03 0.02 0.45 -0.75 4.32 4.07 3guqA1 LYS 152 HB2 0.03 0.12 0.13 -0.04 1.87 2.11 3guqA1 LYS 152 HB3 0.02 -0.05 -0.01 -0.04 1.79 1.71 3guqA1 LYS 152 HG2 0.05 0.30 0.03 -0.04 1.46 1.80 3guqA1 LYS 152 HG3 0.05 -0.04 -0.02 -0.04 1.46 1.40 3guqA1 LYS 152 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 3guqA1 LYS 152 HD3 0.03 -0.02 -0.08 -0.04 1.68 1.57 3guqA1 LYS 152 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 3guqA1 LYS 152 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 3guqA1 VAL 153 H 0.00 0.52 -0.08 -0.55 8.24 8.13 3guqA1 VAL 153 HA -0.05 0.04 0.49 -0.75 4.13 3.86 3guqA1 VAL 153 HB -0.31 0.07 0.07 -0.04 2.12 1.92 3guqA1 VAL 153 HG13 -0.54 -0.01 -0.12 -0.04 0.97 0.25 3guqA1 VAL 153 HG23 -0.04 0.09 -0.02 -0.04 0.95 0.94 3guqA1 GLU 154 H 0.07 0.55 -0.19 -0.55 8.60 8.49 3guqA1 GLU 154 HA 0.24 -0.02 0.47 -0.75 4.29 4.23 3guqA1 GLU 154 HB2 0.24 0.06 0.15 -0.04 2.09 2.51 3guqA1 GLU 154 HB3 0.12 0.18 0.16 -0.04 1.99 2.41 3guqA1 GLU 154 HG2 0.15 -0.08 -0.01 -0.04 2.34 2.36 3guqA1 GLU 154 HG3 0.17 -0.04 0.05 -0.04 2.34 2.48 3guqA1 GLU 155 H 0.06 0.54 -0.15 -0.55 8.60 8.51 3guqA1 GLU 155 HA 0.06 -0.02 0.42 -0.75 4.29 4.00 3guqA1 GLU 155 HB2 0.03 0.20 0.15 -0.04 2.09 2.43 3guqA1 GLU 155 HB3 0.02 -0.06 0.00 -0.04 1.99 1.92 3guqA1 GLU 155 HG2 0.04 -0.06 0.05 -0.04 2.34 2.32 3guqA1 GLU 155 HG3 0.04 0.18 0.08 -0.04 2.34 2.60 3guqA1 ILE 156 H 0.02 0.45 -0.32 -0.55 8.25 7.85 3guqA1 ILE 156 HA -0.03 -0.02 0.25 -0.75 4.18 3.62 3guqA1 ILE 156 HB -0.07 0.14 0.18 -0.04 1.89 2.10 3guqA1 ILE 156 HG12 -0.05 -0.07 0.00 -0.04 1.49 1.33 3guqA1 ILE 156 HG13 -0.03 0.14 0.04 -0.04 1.21 1.32 3guqA1 ILE 156 HG23 -0.28 -0.03 -0.17 -0.04 0.93 0.41 3guqA1 ILE 156 HD13 -0.04 -0.03 -0.08 -0.04 0.88 0.69 3guqA1 PHE 157 H 0.21 0.46 -0.24 -0.55 8.34 8.22 3guqA1 PHE 157 HA -0.01 0.02 0.30 -0.75 4.62 4.18 3guqA1 PHE 157 HB2 0.04 0.08 0.15 -0.04 3.15 3.38 3guqA1 PHE 157 HB3 0.06 -0.01 0.02 -0.04 3.06 3.09 3guqA1 PHE 157 HD2 -0.16 0.23 -0.11 -0.04 7.28 7.19 3guqA1 PHE 157 HE2 -0.17 0.03 -0.24 -0.04 7.38 6.96 3guqA1 PHE 157 HZ -0.02 0.02 -0.15 -0.04 7.32 7.13 3guqA1 LYS 158 H 0.15 0.62 -0.00 -0.55 8.42 8.64 3guqA1 LYS 158 HA 0.09 -0.01 0.54 -0.75 4.32 4.19 3guqA1 LYS 158 HB2 0.07 0.09 0.12 -0.04 1.87 2.11 3guqA1 LYS 158 HB3 0.06 -0.06 0.08 -0.04 1.79 1.84 3guqA1 LYS 158 HG2 0.12 -0.06 0.05 -0.04 1.46 1.52 3guqA1 LYS 158 HG3 0.10 0.08 0.01 -0.04 1.46 1.60 3guqA1 LYS 158 HD2 0.06 -0.02 0.01 -0.04 1.69 1.70 3guqA1 LYS 158 HD3 0.05 -0.00 0.01 -0.04 1.68 1.70 3guqA1 LYS 158 HE2 0.06 -0.03 0.06 -0.04 2.99 3.05 3guqA1 LYS 158 HE3 0.06 -0.00 0.02 -0.04 2.99 3.02 3guqA1 ASP 159 H 0.05 0.62 -0.27 -0.55 8.40 8.25 3guqA1 ASP 159 HA 0.05 0.02 0.37 -0.75 4.63 4.32 3guqA1 ASP 159 HB2 0.02 0.20 0.12 -0.04 2.71 3.01 3guqA1 ASP 159 HB3 0.04 -0.10 0.07 -0.04 2.70 2.67 3guqA1 SER 160 H 0.03 0.44 -0.52 -0.55 8.46 7.86 3guqA1 SER 160 HA 0.17 0.09 0.51 -0.75 4.49 4.51 3guqA1 SER 160 HB2 -0.07 0.20 0.13 -0.04 3.95 4.17 3guqA1 SER 160 HB3 -0.26 -0.06 0.09 -0.04 3.93 3.65