============================================================================= 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. PHE 10 1.000 174.649 116.764 -43.039 -99.200 -91.000 PHE 24 1.000 169.286 113.340 -42.283 -99.200 -91.000 TRP 25 1.040 169.043 111.848 -33.769 -99.200 -91.000 TRP6 25 1.020 168.697 111.620 -31.515 -99.200 -91.000 TRP 28 1.040 161.155 115.720 -30.581 -99.200 -91.000 TRP6 28 1.020 160.333 114.921 -32.567 -99.200 -91.000 PHE 42 1.000 174.211 99.183 -39.493 -99.200 -91.000 HIS 46 0.900 178.086 97.194 -41.177 -99.200 -91.000 PHE 67 1.000 170.147 115.850 -48.289 -99.200 -91.000 PHE 78 1.000 174.016 112.708 -46.495 -99.200 -91.000 TYR 90 0.840 162.819 98.020 -36.291 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1quwA12 ALA 1 HA -0.02 -0.11 0.23 -0.75 4.34 3.68 1quwA12 ALA 1 HB3 -0.01 -0.00 0.01 -0.04 1.41 1.36 1quwA12 THR 2 H -0.04 0.13 0.14 -0.55 8.28 7.97 1quwA12 THR 2 HA -0.03 0.17 0.82 -0.75 4.39 4.59 1quwA12 THR 2 HB -0.10 0.15 0.12 -0.04 4.32 4.45 1quwA12 THR 2 HG23 -0.07 -0.01 -0.13 -0.04 1.22 0.97 1quwA12 MET 3 H -0.04 0.41 0.13 -0.55 8.47 8.42 1quwA12 MET 3 HA -0.02 0.17 0.74 -0.75 4.52 4.65 1quwA12 MET 3 HB2 -0.02 0.08 -0.05 -0.04 2.15 2.11 1quwA12 MET 3 HB3 -0.03 -0.03 -0.07 -0.04 2.03 1.86 1quwA12 MET 3 HG2 -0.02 -0.07 -0.14 -0.04 2.63 2.36 1quwA12 MET 3 HG3 -0.02 0.02 0.05 -0.04 2.56 2.57 1quwA12 MET 3 HE3 -0.03 0.00 -0.04 -0.04 2.10 1.99 1quwA12 THR 4 H -0.01 0.22 0.15 -0.55 8.28 8.09 1quwA12 THR 4 HA 0.01 0.09 1.09 -0.75 4.39 4.82 1quwA12 THR 4 HB 0.02 -0.02 0.13 -0.04 4.32 4.41 1quwA12 THR 4 HG23 0.08 0.01 0.00 -0.04 1.22 1.27 1quwA12 LEU 5 H 0.05 0.48 0.28 -0.55 8.37 8.62 1quwA12 LEU 5 HA 0.05 0.19 0.79 -0.75 4.35 4.63 1quwA12 LEU 5 HB2 0.15 0.04 -0.08 -0.04 1.64 1.71 1quwA12 LEU 5 HB3 0.29 -0.13 0.00 -0.04 1.64 1.76 1quwA12 LEU 5 HG -0.02 0.02 -0.17 -0.04 1.64 1.43 1quwA12 LEU 5 HD13 -0.03 0.05 -0.39 -0.04 0.93 0.52 1quwA12 LEU 5 HD23 -0.26 0.02 -0.12 -0.04 0.89 0.49 1quwA12 THR 6 H 0.12 0.15 0.19 -0.55 8.28 8.19 1quwA12 THR 6 HA 0.02 0.13 0.60 -0.75 4.39 4.39 1quwA12 THR 6 HB 0.03 0.25 -0.08 -0.04 4.32 4.48 1quwA12 THR 6 HG23 0.04 -0.05 -0.03 -0.04 1.22 1.14 1quwA12 ASP 7 H -0.01 0.23 0.16 -0.55 8.40 8.22 1quwA12 ASP 7 HA -0.05 0.05 0.26 -0.75 4.63 4.13 1quwA12 ASP 7 HB2 -0.02 0.07 0.09 -0.04 2.71 2.80 1quwA12 ASP 7 HB3 -0.04 -0.03 0.19 -0.04 2.70 2.77 1quwA12 ALA 8 H 0.03 0.04 -0.28 -0.55 8.40 7.64 1quwA12 ALA 8 HA 0.05 0.18 0.58 -0.75 4.34 4.39 1quwA12 ALA 8 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 1quwA12 ASN 9 H 0.05 0.05 0.04 -0.55 8.53 8.12 1quwA12 ASN 9 HA 0.03 0.15 0.55 -0.75 4.76 4.73 1quwA12 ASN 9 HB2 0.03 0.04 0.12 -0.04 2.88 3.02 1quwA12 ASN 9 HB3 0.04 -0.10 0.15 -0.04 2.79 2.84 1quwA12 ASN 9 HD21 0.02 -0.12 -0.02 -0.04 7.03 6.87 1quwA12 ASN 9 HD22 -0.01 0.08 -0.05 -0.04 7.74 7.73 1quwA12 PHE 10 H 0.16 0.83 -0.07 -0.55 8.34 8.71 1quwA12 PHE 10 HA -0.07 0.02 0.33 -0.75 4.62 4.15 1quwA12 PHE 10 HB2 -0.04 -0.15 -0.22 -0.04 3.15 2.71 1quwA12 PHE 10 HB3 -0.02 0.15 -0.12 -0.04 3.06 3.02 1quwA12 PHE 10 HD2 -0.07 -0.00 -0.22 -0.04 7.28 6.94 1quwA12 PHE 10 HE2 -0.14 0.03 -0.16 -0.04 7.38 7.06 1quwA12 PHE 10 HZ -0.52 0.06 -0.15 -0.04 7.32 6.67 1quwA12 GLN 11 H 0.16 0.26 -0.44 -0.55 8.47 7.91 1quwA12 GLN 11 HA 0.02 0.06 0.41 -0.75 4.36 4.10 1quwA12 GLN 11 HB2 0.06 0.09 0.16 -0.04 2.15 2.41 1quwA12 GLN 11 HB3 0.05 0.04 0.01 -0.04 2.02 2.08 1quwA12 GLN 11 HG2 0.16 -0.02 0.00 -0.04 2.40 2.50 1quwA12 GLN 11 HG3 0.16 0.11 0.11 -0.04 2.39 2.74 1quwA12 GLN 11 HE21 0.06 0.16 0.12 -0.04 6.97 7.28 1quwA12 GLN 11 HE22 0.04 -0.04 0.02 -0.04 7.69 7.67 1quwA12 GLN 12 H 0.01 0.25 -0.09 -0.55 8.47 8.10 1quwA12 GLN 12 HA -0.01 0.07 0.36 -0.75 4.36 4.03 1quwA12 GLN 12 HB2 0.01 -0.01 0.13 -0.04 2.15 2.23 1quwA12 GLN 12 HB3 -0.00 0.01 0.14 -0.04 2.02 2.12 1quwA12 GLN 12 HG2 -0.01 0.04 -0.14 -0.04 2.40 2.25 1quwA12 GLN 12 HG3 -0.00 0.02 0.04 -0.04 2.39 2.41 1quwA12 GLN 12 HE21 0.00 0.02 0.00 -0.04 6.97 6.95 1quwA12 GLN 12 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.62 1quwA12 ALA 13 H -0.07 0.56 -0.39 -0.55 8.40 7.96 1quwA12 ALA 13 HA -0.06 0.05 0.35 -0.75 4.34 3.92 1quwA12 ALA 13 HB3 -0.13 -0.02 0.00 -0.04 1.41 1.22 1quwA12 ILE 14 H -0.26 0.48 -0.05 -0.55 8.25 7.88 1quwA12 ILE 14 HA -0.14 0.16 0.38 -0.75 4.18 3.83 1quwA12 ILE 14 HB -0.13 -0.14 -0.06 -0.04 1.89 1.53 1quwA12 ILE 14 HG12 -0.26 0.28 0.19 -0.04 1.49 1.65 1quwA12 ILE 14 HG13 -0.08 0.03 -0.18 -0.04 1.21 0.95 1quwA12 ILE 14 HG23 -0.82 0.02 -0.02 -0.04 0.93 0.07 1quwA12 ILE 14 HD13 -0.24 -0.06 -0.13 -0.04 0.88 0.40 1quwA12 GLN 15 H -0.07 0.33 -0.39 -0.55 8.47 7.79 1quwA12 GLN 15 HA -0.00 0.01 0.21 -0.75 4.36 3.83 1quwA12 GLN 15 HB2 -0.01 0.06 -0.04 -0.04 2.15 2.12 1quwA12 GLN 15 HB3 -0.00 -0.02 0.02 -0.04 2.02 1.98 1quwA12 GLN 15 HG2 -0.01 0.05 0.02 -0.04 2.40 2.41 1quwA12 GLN 15 HG3 0.01 -0.11 -0.07 -0.04 2.39 2.18 1quwA12 GLN 15 HE21 0.04 -0.09 -0.02 -0.04 6.97 6.87 1quwA12 GLN 15 HE22 0.04 0.06 0.03 -0.04 7.69 7.78 1quwA12 GLY 16 H -0.04 0.18 -0.80 -0.55 8.43 7.23 1quwA12 GLY 16 HA2 -0.02 -0.04 0.26 -0.51 4.01 3.71 1quwA12 GLY 16 HA3 -0.02 -0.01 0.33 -0.51 4.01 3.80 1quwA12 ASP 17 H -0.01 0.11 0.05 -0.55 8.40 8.00 1quwA12 ASP 17 HA -0.00 0.18 0.86 -0.75 4.63 4.92 1quwA12 ASP 17 HB2 -0.01 -0.06 0.04 -0.04 2.71 2.64 1quwA12 ASP 17 HB3 -0.01 -0.02 -0.02 -0.04 2.70 2.61 1quwA12 LYS 18 H -0.01 -0.00 0.18 -0.55 8.42 8.03 1quwA12 LYS 18 HA -0.00 0.19 0.95 -0.75 4.32 4.70 1quwA12 LYS 18 HB2 -0.00 0.04 0.15 -0.04 1.87 2.01 1quwA12 LYS 18 HB3 -0.00 -0.10 -0.18 -0.04 1.79 1.46 1quwA12 LYS 18 HG2 -0.01 -0.13 -0.01 -0.04 1.46 1.27 1quwA12 LYS 18 HG3 -0.01 0.23 -0.14 -0.04 1.46 1.51 1quwA12 LYS 18 HD2 -0.01 0.08 -0.01 -0.04 1.69 1.71 1quwA12 LYS 18 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 1quwA12 LYS 18 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1quwA12 LYS 18 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.85 1quwA12 PRO 19 HA 0.01 0.11 0.48 -0.51 4.44 4.53 1quwA12 PRO 19 HB2 -0.00 0.11 0.18 -0.04 2.28 2.52 1quwA12 PRO 19 HB3 -0.00 -0.08 0.02 -0.04 2.02 1.92 1quwA12 PRO 19 HG2 -0.01 0.18 0.16 -0.04 2.03 2.31 1quwA12 PRO 19 HG3 -0.01 -0.03 0.11 -0.04 2.03 2.07 1quwA12 PRO 19 HD2 -0.01 0.13 0.26 -0.04 3.68 4.02 1quwA12 PRO 19 HD3 -0.00 0.10 0.27 -0.04 3.65 3.98 1quwA12 VAL 20 H 0.05 0.76 0.44 -0.55 8.24 8.94 1quwA12 VAL 20 HA 0.01 0.09 0.99 -0.75 4.13 4.46 1quwA12 VAL 20 HB -0.02 -0.09 0.18 -0.04 2.12 2.15 1quwA12 VAL 20 HG13 -0.06 -0.03 -0.13 -0.04 0.97 0.71 1quwA12 VAL 20 HG23 -0.03 0.12 -0.08 -0.04 0.95 0.91 1quwA12 LEU 21 H 0.03 0.26 0.29 -0.55 8.37 8.40 1quwA12 LEU 21 HA 0.11 0.03 0.83 -0.75 4.35 4.56 1quwA12 LEU 21 HB2 0.05 -0.01 0.00 -0.04 1.64 1.64 1quwA12 LEU 21 HB3 0.04 0.01 0.02 -0.04 1.64 1.67 1quwA12 LEU 21 HG 0.04 0.03 -0.33 -0.04 1.64 1.33 1quwA12 LEU 21 HD13 0.03 0.00 -0.26 -0.04 0.93 0.66 1quwA12 LEU 21 HD23 -0.04 -0.01 -0.13 -0.04 0.89 0.68 1quwA12 VAL 22 H 0.22 0.65 0.38 -0.55 8.24 8.94 1quwA12 VAL 22 HA -0.03 0.09 0.87 -0.75 4.13 4.31 1quwA12 VAL 22 HB 0.38 0.09 0.15 -0.04 2.12 2.70 1quwA12 VAL 22 HG13 -0.50 -0.05 -0.28 -0.04 0.97 0.11 1quwA12 VAL 22 HG23 -0.19 0.01 -0.18 -0.04 0.95 0.56 1quwA12 ASP 23 H -0.08 0.43 -0.02 -0.55 8.40 8.18 1quwA12 ASP 23 HA 0.07 0.16 1.01 -0.75 4.63 5.11 1quwA12 ASP 23 HB2 -0.15 0.05 0.20 -0.04 2.71 2.77 1quwA12 ASP 23 HB3 -0.04 -0.05 -0.04 -0.04 2.70 2.53 1quwA12 PHE 24 H 0.35 0.78 0.32 -0.55 8.34 9.23 1quwA12 PHE 24 HA 0.20 0.23 0.82 -0.75 4.62 5.12 1quwA12 PHE 24 HB2 0.11 0.09 0.31 -0.04 3.15 3.62 1quwA12 PHE 24 HB3 0.09 -0.08 0.07 -0.04 3.06 3.10 1quwA12 PHE 24 HD2 0.11 0.13 -0.02 -0.04 7.28 7.46 1quwA12 PHE 24 HE2 0.21 -0.02 -0.13 -0.04 7.38 7.40 1quwA12 PHE 24 HZ 0.49 -0.00 -0.17 -0.04 7.32 7.60 1quwA12 TRP 25 H 0.32 0.33 0.33 -0.55 7.97 8.40 1quwA12 TRP 25 HA -0.05 0.12 0.90 -0.75 4.62 4.83 1quwA12 TRP 25 HB2 -0.10 0.01 0.03 -0.04 3.23 3.12 1quwA12 TRP 25 HB3 -0.05 0.08 -0.42 -0.04 3.23 2.80 1quwA12 TRP 25 HD1 -0.09 0.16 0.05 -0.04 7.22 7.30 1quwA12 TRP 25 HE1 -0.07 -0.03 -0.17 -0.04 10.20 9.89 1quwA12 TRP 25 HE3 -0.13 0.08 -0.17 -0.04 7.59 7.33 1quwA12 TRP 25 HZ2 -0.06 0.02 -0.09 -0.04 7.44 7.27 1quwA12 TRP 25 HZ3 -0.10 0.09 -0.15 -0.04 7.13 6.92 1quwA12 TRP 25 HH2 -0.07 0.03 -0.08 -0.04 7.19 7.03 1quwA12 ALA 26 H -0.25 0.31 0.18 -0.55 8.40 8.09 1quwA12 ALA 26 HA -1.39 0.13 0.64 -0.75 4.34 2.96 1quwA12 ALA 26 HB3 -1.76 0.02 0.03 -0.04 1.41 -0.35 1quwA12 ALA 27 H -1.11 0.16 0.14 -0.55 8.40 7.04 1quwA12 ALA 27 HA -0.11 0.19 0.49 -0.75 4.34 4.16 1quwA12 ALA 27 HB3 -0.17 0.03 0.09 -0.04 1.41 1.32 1quwA12 TRP 28 H -1.17 -0.02 -0.09 -0.55 7.97 6.15 1quwA12 TRP 28 HA -0.00 0.22 0.56 -0.75 4.62 4.64 1quwA12 TRP 28 HB2 -0.02 0.04 0.09 -0.04 3.23 3.30 1quwA12 TRP 28 HB3 -0.03 0.03 0.06 -0.04 3.23 3.25 1quwA12 TRP 28 HD1 -0.08 0.04 0.03 -0.04 7.22 7.17 1quwA12 TRP 28 HE1 -0.11 0.01 0.02 -0.04 10.20 10.08 1quwA12 TRP 28 HE3 -0.02 0.03 -0.61 -0.04 7.59 6.94 1quwA12 TRP 28 HZ2 -0.09 -0.01 -0.02 -0.04 7.44 7.28 1quwA12 TRP 28 HZ3 -0.02 0.00 -0.09 -0.04 7.13 6.98 1quwA12 TRP 28 HH2 -0.04 0.04 -0.07 -0.04 7.19 7.08 1quwA12 CYS 29 H -0.57 0.06 -0.79 -0.55 8.50 6.65 1quwA12 CYS 29 HA 0.21 0.01 0.32 -0.75 4.58 4.36 1quwA12 CYS 29 HB2 -0.46 -0.08 0.03 -0.04 2.97 2.42 1quwA12 CYS 29 HB3 -0.19 0.25 0.10 -0.04 2.97 3.09 1quwA12 GLY 30 H 0.17 0.12 0.20 -0.55 8.43 8.38 1quwA12 GLY 30 HA2 0.08 0.16 0.50 -0.51 4.01 4.25 1quwA12 GLY 30 HA3 0.09 0.06 0.38 -0.51 4.01 4.03 1quwA12 PRO 31 HA 0.05 0.10 0.37 -0.51 4.44 4.45 1quwA12 PRO 31 HB2 0.08 0.05 0.05 -0.04 2.28 2.42 1quwA12 PRO 31 HB3 0.06 0.05 0.14 -0.04 2.02 2.22 1quwA12 PRO 31 HG2 0.08 0.08 0.06 -0.04 2.03 2.21 1quwA12 PRO 31 HG3 0.08 0.13 0.11 -0.04 2.03 2.30 1quwA12 PRO 31 HD2 0.11 -0.07 0.23 -0.04 3.68 3.90 1quwA12 PRO 31 HD3 0.08 0.18 0.20 -0.04 3.65 4.06 1quwA12 CYS 32 H 0.07 0.12 -0.65 -0.55 8.50 7.49 1quwA12 CYS 32 HA 0.10 0.08 0.46 -0.75 4.58 4.46 1quwA12 CYS 32 HB2 0.09 0.19 -0.09 -0.04 2.97 3.13 1quwA12 CYS 32 HB3 0.13 0.00 0.05 -0.04 2.97 3.11 1quwA12 ARG 33 H 0.06 0.42 -0.49 -0.55 8.46 7.90 1quwA12 ARG 33 HA 0.05 0.06 0.41 -0.75 4.34 4.10 1quwA12 ARG 33 HB2 0.05 0.18 0.19 -0.04 1.90 2.27 1quwA12 ARG 33 HB3 0.03 -0.04 0.10 -0.04 1.80 1.85 1quwA12 ARG 33 HG2 0.02 -0.01 -0.00 -0.04 1.67 1.64 1quwA12 ARG 33 HG3 0.02 -0.04 -0.13 -0.04 1.67 1.49 1quwA12 ARG 33 HD2 0.04 -0.02 0.08 -0.04 3.22 3.28 1quwA12 ARG 33 HD3 0.04 0.05 0.05 -0.04 3.22 3.32 1quwA12 MET 34 H 0.05 0.28 -0.27 -0.55 8.47 7.98 1quwA12 MET 34 HA 0.00 0.09 0.41 -0.75 4.52 4.27 1quwA12 MET 34 HB2 0.04 0.07 0.11 -0.04 2.15 2.33 1quwA12 MET 34 HB3 -0.48 -0.02 0.01 -0.04 2.03 1.50 1quwA12 MET 34 HG2 -0.12 0.01 0.02 -0.04 2.63 2.50 1quwA12 MET 34 HG3 -0.05 -0.00 0.08 -0.04 2.56 2.55 1quwA12 MET 34 HE3 -0.55 -0.00 -0.00 -0.04 2.10 1.50 1quwA12 MET 35 H 0.20 0.22 -0.21 -0.55 8.47 8.13 1quwA12 MET 35 HA 0.17 0.04 0.52 -0.75 4.52 4.49 1quwA12 MET 35 HB2 0.04 0.09 0.01 -0.04 2.15 2.25 1quwA12 MET 35 HB3 -0.04 -0.03 0.09 -0.04 2.03 2.00 1quwA12 MET 35 HG2 -0.19 -0.05 -0.01 -0.04 2.63 2.34 1quwA12 MET 35 HG3 0.22 0.03 0.03 -0.04 2.56 2.80 1quwA12 MET 35 HE3 -0.23 0.02 0.02 -0.04 2.10 1.87 1quwA12 ALA 36 H 0.07 0.23 -0.77 -0.55 8.40 7.38 1quwA12 ALA 36 HA -0.02 -0.00 0.31 -0.75 4.34 3.86 1quwA12 ALA 36 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 1quwA12 PRO 37 HA 0.01 0.10 0.43 -0.51 4.44 4.47 1quwA12 PRO 37 HB2 0.03 0.01 0.00 -0.04 2.28 2.28 1quwA12 PRO 37 HB3 0.02 0.04 0.09 -0.04 2.02 2.12 1quwA12 PRO 37 HG2 0.06 -0.00 0.07 -0.04 2.03 2.12 1quwA12 PRO 37 HG3 0.04 0.04 0.08 -0.04 2.03 2.14 1quwA12 PRO 37 HD2 0.06 0.27 -0.13 -0.04 3.68 3.84 1quwA12 PRO 37 HD3 0.03 0.14 0.13 -0.04 3.65 3.91 1quwA12 VAL 38 H 0.05 0.28 -0.30 -0.55 8.24 7.72 1quwA12 VAL 38 HA 0.06 0.08 0.57 -0.75 4.13 4.09 1quwA12 VAL 38 HB 0.06 -0.05 0.06 -0.04 2.12 2.15 1quwA12 VAL 38 HG13 0.10 -0.00 0.04 -0.04 0.97 1.06 1quwA12 VAL 38 HG23 -0.02 0.04 0.02 -0.04 0.95 0.95 1quwA12 LEU 39 H 0.00 0.57 -0.18 -0.55 8.37 8.22 1quwA12 LEU 39 HA 0.01 0.02 0.47 -0.75 4.35 4.09 1quwA12 LEU 39 HB2 -0.06 0.19 0.11 -0.04 1.64 1.85 1quwA12 LEU 39 HB3 -0.07 -0.01 -0.03 -0.04 1.64 1.49 1quwA12 LEU 39 HG -0.10 0.01 0.04 -0.04 1.64 1.55 1quwA12 LEU 39 HD13 -0.09 -0.01 -0.12 -0.04 0.93 0.67 1quwA12 LEU 39 HD23 -0.23 -0.01 -0.03 -0.04 0.89 0.57 1quwA12 GLU 40 H 0.00 0.33 -0.23 -0.55 8.60 8.16 1quwA12 GLU 40 HA -0.00 0.13 0.50 -0.75 4.29 4.16 1quwA12 GLU 40 HB2 0.00 0.06 0.15 -0.04 2.09 2.26 1quwA12 GLU 40 HB3 -0.01 0.02 0.02 -0.04 1.99 1.97 1quwA12 GLU 40 HG2 -0.04 0.16 0.10 -0.04 2.34 2.52 1quwA12 GLU 40 HG3 -0.03 -0.04 0.02 -0.04 2.34 2.25 1quwA12 GLU 41 H 0.04 0.36 -0.23 -0.55 8.60 8.23 1quwA12 GLU 41 HA 0.00 0.07 0.46 -0.75 4.29 4.07 1quwA12 GLU 41 HB2 0.06 0.09 0.12 -0.04 2.09 2.31 1quwA12 GLU 41 HB3 0.00 -0.04 0.04 -0.04 1.99 1.95 1quwA12 GLU 41 HG2 0.01 -0.02 0.04 -0.04 2.34 2.33 1quwA12 GLU 41 HG3 0.02 0.25 0.15 -0.04 2.34 2.72 1quwA12 PHE 42 H 0.17 0.28 -0.54 -0.55 8.34 7.70 1quwA12 PHE 42 HA 0.00 -0.01 0.41 -0.75 4.62 4.27 1quwA12 PHE 42 HB2 0.01 0.20 0.19 -0.04 3.15 3.51 1quwA12 PHE 42 HB3 0.01 0.16 0.16 -0.04 3.06 3.35 1quwA12 PHE 42 HD2 0.06 0.02 -0.11 -0.04 7.28 7.20 1quwA12 PHE 42 HE2 0.02 -0.03 -0.15 -0.04 7.38 7.18 1quwA12 PHE 42 HZ -0.05 0.01 -0.12 -0.04 7.32 7.12 1quwA12 ALA 43 H 0.15 0.53 -0.12 -0.55 8.40 8.42 1quwA12 ALA 43 HA 0.10 -0.04 0.51 -0.75 4.34 4.16 1quwA12 ALA 43 HB3 0.04 0.07 0.18 -0.04 1.41 1.65 1quwA12 GLU 44 H -0.01 0.23 -0.52 -0.55 8.60 7.76 1quwA12 GLU 44 HA -0.03 0.14 0.68 -0.75 4.29 4.32 1quwA12 GLU 44 HB2 -0.04 0.03 0.06 -0.04 2.09 2.11 1quwA12 GLU 44 HB3 -0.04 -0.06 0.10 -0.04 1.99 1.95 1quwA12 GLU 44 HG2 -0.01 0.19 0.04 -0.04 2.34 2.52 1quwA12 GLU 44 HG3 -0.02 -0.08 0.00 -0.04 2.34 2.20 1quwA12 ALA 45 H -0.15 0.20 -0.41 -0.55 8.40 7.49 1quwA12 ALA 45 HA -0.20 0.08 0.57 -0.75 4.34 4.04 1quwA12 ALA 45 HB3 -0.51 -0.00 0.11 -0.04 1.41 0.97 1quwA12 HIS 46 H -0.34 0.36 0.06 -0.55 8.41 7.95 1quwA12 HIS 46 HA -0.12 0.14 0.62 -0.75 4.63 4.51 1quwA12 HIS 46 HB2 -0.15 0.03 0.04 -0.04 3.26 3.15 1quwA12 HIS 46 HB3 -0.10 -0.05 -0.01 -0.04 3.20 3.00 1quwA12 HIS 46 HD2 -1.06 0.18 0.06 -0.04 6.97 6.11 1quwA12 HIS 46 HE1 -0.17 -0.01 -0.03 -0.04 7.75 7.50 1quwA12 ALA 47 H 0.00 0.13 -0.13 -0.55 8.40 7.86 1quwA12 ALA 47 HA -0.00 0.31 0.43 -0.75 4.34 4.33 1quwA12 ALA 47 HB3 -0.03 0.05 -0.17 -0.04 1.41 1.22 1quwA12 ASP 48 H -0.00 0.47 0.43 -0.55 8.40 8.74 1quwA12 ASP 48 HA -0.00 0.16 0.62 -0.75 4.63 4.65 1quwA12 ASP 48 HB2 -0.01 -0.03 0.11 -0.04 2.71 2.75 1quwA12 ASP 48 HB3 -0.00 -0.00 0.13 -0.04 2.70 2.79 1quwA12 LYS 49 H 0.02 0.18 -0.12 -0.55 8.42 7.95 1quwA12 LYS 49 HA -0.00 0.10 0.37 -0.75 4.32 4.04 1quwA12 LYS 49 HB2 0.01 0.00 0.08 -0.04 1.87 1.92 1quwA12 LYS 49 HB3 0.03 -0.09 -0.02 -0.04 1.79 1.67 1quwA12 LYS 49 HG2 -0.02 -0.05 -0.08 -0.04 1.46 1.26 1quwA12 LYS 49 HG3 -0.04 -0.04 -0.22 -0.04 1.46 1.12 1quwA12 LYS 49 HD2 -0.02 0.23 0.02 -0.04 1.69 1.88 1quwA12 LYS 49 HD3 -0.01 0.03 0.14 -0.04 1.68 1.80 1quwA12 LYS 49 HE2 -0.00 -0.07 0.01 -0.04 2.99 2.89 1quwA12 LYS 49 HE3 -0.00 -0.06 -0.05 -0.04 2.99 2.84 1quwA12 VAL 50 H 0.02 0.00 -0.65 -0.55 8.24 7.06 1quwA12 VAL 50 HA 0.00 0.22 0.76 -0.75 4.13 4.36 1quwA12 VAL 50 HB -0.05 -0.03 -0.19 -0.04 2.12 1.80 1quwA12 VAL 50 HG13 0.09 -0.01 -0.14 -0.04 0.97 0.87 1quwA12 VAL 50 HG23 0.10 -0.02 -0.18 -0.04 0.95 0.81 1quwA12 THR 51 H 0.02 0.06 0.09 -0.55 8.28 7.90 1quwA12 THR 51 HA 0.01 0.25 0.82 -0.75 4.39 4.72 1quwA12 THR 51 HB -0.01 -0.09 0.30 -0.04 4.32 4.48 1quwA12 THR 51 HG23 -0.02 -0.02 -0.12 -0.04 1.22 1.02 1quwA12 VAL 52 H 0.02 0.30 0.02 -0.55 8.24 8.03 1quwA12 VAL 52 HA 0.01 0.06 0.64 -0.75 4.13 4.10 1quwA12 VAL 52 HB 0.01 0.08 0.27 -0.04 2.12 2.44 1quwA12 VAL 52 HG13 -0.03 0.00 -0.04 -0.04 0.97 0.86 1quwA12 VAL 52 HG23 0.17 0.01 -0.07 -0.04 0.95 1.02 1quwA12 ALA 53 H -0.02 0.77 0.37 -0.55 8.40 8.97 1quwA12 ALA 53 HA -0.05 0.23 0.78 -0.75 4.34 4.54 1quwA12 ALA 53 HB3 -0.04 -0.03 -0.03 -0.04 1.41 1.27 1quwA12 LYS 54 H -0.03 0.13 0.12 -0.55 8.42 8.09 1quwA12 LYS 54 HA -0.05 0.27 1.00 -0.75 4.32 4.78 1quwA12 LYS 54 HB2 0.02 -0.03 0.23 -0.04 1.87 2.05 1quwA12 LYS 54 HB3 0.20 -0.08 -0.01 -0.04 1.79 1.86 1quwA12 LYS 54 HG2 -0.20 0.09 -0.54 -0.04 1.46 0.76 1quwA12 LYS 54 HG3 -0.35 -0.02 -0.12 -0.04 1.46 0.93 1quwA12 LYS 54 HD2 -1.55 -0.12 -0.06 -0.04 1.69 -0.08 1quwA12 LYS 54 HD3 -0.40 0.13 0.14 -0.04 1.68 1.51 1quwA12 LYS 54 HE2 -0.28 0.11 -0.17 -0.04 2.99 2.62 1quwA12 LYS 54 HE3 -0.51 -0.02 -0.11 -0.04 2.99 2.31 1quwA12 LEU 55 H -0.04 0.48 0.09 -0.55 8.37 8.36 1quwA12 LEU 55 HA 0.02 0.23 0.88 -0.75 4.35 4.73 1quwA12 LEU 55 HB2 -0.05 0.01 -0.17 -0.04 1.64 1.39 1quwA12 LEU 55 HB3 -0.60 0.03 -0.03 -0.04 1.64 1.00 1quwA12 LEU 55 HG -0.87 0.01 -0.16 -0.04 1.64 0.58 1quwA12 LEU 55 HD13 -0.04 0.02 -0.30 -0.04 0.93 0.57 1quwA12 LEU 55 HD23 -0.07 -0.05 -0.18 -0.04 0.89 0.55 1quwA12 ASN 56 H 0.01 0.20 0.13 -0.55 8.53 8.33 1quwA12 ASN 56 HA -0.21 0.23 0.71 -0.75 4.76 4.74 1quwA12 ASN 56 HB2 -0.06 -0.03 0.23 -0.04 2.88 2.98 1quwA12 ASN 56 HB3 -0.20 -0.12 0.12 -0.04 2.79 2.55 1quwA12 ASN 56 HD21 -0.78 -0.07 0.09 -0.04 7.03 6.22 1quwA12 ASN 56 HD22 -0.58 0.06 -0.04 -0.04 7.74 7.15 1quwA12 VAL 57 H -0.07 0.36 0.32 -0.55 8.24 8.31 1quwA12 VAL 57 HA 0.07 0.18 0.46 -0.75 4.13 4.09 1quwA12 VAL 57 HB 0.07 0.08 -0.01 -0.04 2.12 2.22 1quwA12 VAL 57 HG13 0.22 0.01 -0.01 -0.04 0.97 1.15 1quwA12 VAL 57 HG23 0.03 0.03 -0.06 -0.04 0.95 0.91 1quwA12 ASP 58 H -0.04 0.03 -0.07 -0.55 8.40 7.77 1quwA12 ASP 58 HA 0.08 0.16 0.37 -0.75 4.63 4.49 1quwA12 ASP 58 HB2 0.26 -0.04 0.10 -0.04 2.71 2.99 1quwA12 ASP 58 HB3 0.06 -0.06 0.05 -0.04 2.70 2.71 1quwA12 GLU 59 H -0.03 -0.08 -0.37 -0.55 8.60 7.58 1quwA12 GLU 59 HA -0.00 0.16 0.53 -0.75 4.29 4.23 1quwA12 GLU 59 HB2 -0.02 -0.03 0.07 -0.04 2.09 2.07 1quwA12 GLU 59 HB3 -0.03 -0.05 0.16 -0.04 1.99 2.03 1quwA12 GLU 59 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.32 1quwA12 GLU 59 HG3 -0.01 -0.03 -0.13 -0.04 2.34 2.12 1quwA12 ASN 60 H -0.02 0.39 0.05 -0.55 8.53 8.40 1quwA12 ASN 60 HA -0.03 0.18 0.74 -0.75 4.76 4.89 1quwA12 ASN 60 HB2 -0.07 0.13 0.18 -0.04 2.88 3.08 1quwA12 ASN 60 HB3 -0.09 -0.11 0.11 -0.04 2.79 2.66 1quwA12 ASN 60 HD21 -0.03 0.15 0.20 -0.04 7.03 7.30 1quwA12 ASN 60 HD22 -0.01 0.09 0.18 -0.04 7.74 7.96 1quwA12 PRO 61 HA -0.03 0.25 0.39 -0.51 4.44 4.54 1quwA12 PRO 61 HB2 -0.03 0.04 0.01 -0.04 2.28 2.26 1quwA12 PRO 61 HB3 -0.02 0.14 -0.03 -0.04 2.02 2.07 1quwA12 PRO 61 HG2 -0.03 -0.02 0.03 -0.04 2.03 1.97 1quwA12 PRO 61 HG3 -0.02 0.10 0.07 -0.04 2.03 2.13 1quwA12 PRO 61 HD2 -0.03 -0.03 0.31 -0.04 3.68 3.89 1quwA12 PRO 61 HD3 -0.02 0.57 0.33 -0.04 3.65 4.48 1quwA12 GLU 62 H -0.06 0.12 0.01 -0.55 8.60 8.12 1quwA12 GLU 62 HA -0.07 0.21 0.44 -0.75 4.29 4.12 1quwA12 GLU 62 HB2 -0.05 0.09 0.04 -0.04 2.09 2.13 1quwA12 GLU 62 HB3 -0.04 0.04 0.08 -0.04 1.99 2.03 1quwA12 GLU 62 HG2 -0.07 -0.15 0.10 -0.04 2.34 2.19 1quwA12 GLU 62 HG3 -0.07 0.06 -0.08 -0.04 2.34 2.20 1quwA12 THR 63 H -0.15 0.06 -0.07 -0.55 8.28 7.57 1quwA12 THR 63 HA -0.38 0.21 0.51 -0.75 4.39 3.98 1quwA12 THR 63 HB -0.23 0.01 0.00 -0.04 4.32 4.06 1quwA12 THR 63 HG23 -0.37 0.00 -0.15 -0.04 1.22 0.66 1quwA12 THR 64 H -0.13 0.10 -0.26 -0.55 8.28 7.45 1quwA12 THR 64 HA -0.15 0.09 0.36 -0.75 4.39 3.94 1quwA12 THR 64 HB 0.02 -0.01 0.04 -0.04 4.32 4.33 1quwA12 THR 64 HG23 -0.04 0.03 -0.00 -0.04 1.22 1.17 1quwA12 SER 65 H -0.14 0.16 -0.53 -0.55 8.46 7.40 1quwA12 SER 65 HA -0.06 0.09 0.59 -0.75 4.49 4.35 1quwA12 SER 65 HB2 -0.06 0.04 0.08 -0.04 3.95 3.98 1quwA12 SER 65 HB3 -0.08 0.07 0.08 -0.04 3.93 3.96 1quwA12 GLN 66 H -0.25 0.16 -0.29 -0.55 8.47 7.54 1quwA12 GLN 66 HA -0.09 0.06 0.41 -0.75 4.36 3.99 1quwA12 GLN 66 HB2 -0.20 0.06 0.15 -0.04 2.15 2.12 1quwA12 GLN 66 HB3 -0.64 0.02 0.13 -0.04 2.02 1.49 1quwA12 GLN 66 HG2 0.01 0.04 -0.18 -0.04 2.40 2.24 1quwA12 GLN 66 HG3 -0.03 -0.02 0.03 -0.04 2.39 2.33 1quwA12 GLN 66 HE21 -0.02 -0.01 -0.00 -0.04 6.97 6.90 1quwA12 GLN 66 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.66 1quwA12 PHE 67 H -0.51 0.30 -0.26 -0.55 8.34 7.32 1quwA12 PHE 67 HA -0.00 0.12 0.45 -0.75 4.62 4.43 1quwA12 PHE 67 HB2 -0.09 -0.05 -0.10 -0.04 3.15 2.86 1quwA12 PHE 67 HB3 -0.04 0.00 -0.09 -0.04 3.06 2.89 1quwA12 PHE 67 HD2 0.02 0.00 -0.16 -0.04 7.28 7.10 1quwA12 PHE 67 HE2 0.39 -0.04 -0.12 -0.04 7.38 7.57 1quwA12 PHE 67 HZ 0.55 -0.04 -0.11 -0.04 7.32 7.68 1quwA12 GLY 68 H -0.01 0.16 -0.37 -0.55 8.43 7.66 1quwA12 GLY 68 HA2 -0.01 0.03 0.25 -0.51 4.01 3.77 1quwA12 GLY 68 HA3 0.02 0.17 0.71 -0.51 4.01 4.39 1quwA12 ILE 69 H -0.04 0.43 0.12 -0.55 8.25 8.22 1quwA12 ILE 69 HA -0.05 0.12 0.64 -0.75 4.18 4.13 1quwA12 ILE 69 HB -0.07 0.00 0.14 -0.04 1.89 1.92 1quwA12 ILE 69 HG12 -0.12 0.12 0.02 -0.04 1.49 1.47 1quwA12 ILE 69 HG13 -0.38 -0.10 -0.01 -0.04 1.21 0.67 1quwA12 ILE 69 HG23 -0.05 -0.02 -0.21 -0.04 0.93 0.60 1quwA12 ILE 69 HD13 -0.34 0.03 -0.19 -0.04 0.88 0.35 1quwA12 MET 70 H -0.01 0.29 0.10 -0.55 8.47 8.30 1quwA12 MET 70 HA 0.01 0.17 0.60 -0.75 4.52 4.55 1quwA12 MET 70 HB2 0.01 0.01 0.03 -0.04 2.15 2.15 1quwA12 MET 70 HB3 0.01 -0.02 0.01 -0.04 2.03 2.00 1quwA12 MET 70 HG2 0.00 -0.00 -0.12 -0.04 2.63 2.47 1quwA12 MET 70 HG3 0.00 0.10 -0.21 -0.04 2.56 2.41 1quwA12 MET 70 HE3 0.00 0.00 -0.04 -0.04 2.10 2.03 1quwA12 SER 71 H 0.02 0.08 -0.14 -0.55 8.46 7.87 1quwA12 SER 71 HA 0.05 0.11 0.75 -0.75 4.49 4.65 1quwA12 SER 71 HB2 0.03 -0.04 -0.01 -0.04 3.95 3.89 1quwA12 SER 71 HB3 0.04 0.04 -0.08 -0.04 3.93 3.90 1quwA12 ILE 72 H 0.08 0.14 0.02 -0.55 8.25 7.94 1quwA12 ILE 72 HA 0.08 0.11 0.52 -0.75 4.18 4.15 1quwA12 ILE 72 HB 0.06 -0.02 0.02 -0.04 1.89 1.91 1quwA12 ILE 72 HG12 0.08 -0.03 -0.09 -0.04 1.49 1.42 1quwA12 ILE 72 HG13 0.13 0.03 0.05 -0.04 1.21 1.38 1quwA12 ILE 72 HG23 0.09 0.01 -0.19 -0.04 0.93 0.79 1quwA12 ILE 72 HD13 0.05 -0.01 -0.14 -0.04 0.88 0.74 1quwA12 PRO 73 HA 0.12 0.15 0.48 -0.51 4.44 4.68 1quwA12 PRO 73 HB2 0.09 0.09 -0.01 -0.04 2.28 2.40 1quwA12 PRO 73 HB3 0.11 -0.06 0.10 -0.04 2.02 2.13 1quwA12 PRO 73 HG2 0.07 0.11 0.00 -0.04 2.03 2.17 1quwA12 PRO 73 HG3 0.09 0.01 -0.08 -0.04 2.03 2.01 1quwA12 PRO 73 HD2 0.08 0.10 0.24 -0.04 3.68 4.06 1quwA12 PRO 73 HD3 0.08 -0.06 0.03 -0.04 3.65 3.66 1quwA12 THR 74 H 0.18 0.59 0.30 -0.55 8.28 8.81 1quwA12 THR 74 HA 0.07 0.15 0.99 -0.75 4.39 4.84 1quwA12 THR 74 HB 0.12 -0.10 0.06 -0.04 4.32 4.36 1quwA12 THR 74 HG23 -0.00 -0.00 -0.21 -0.04 1.22 0.96 1quwA12 LEU 75 H 0.05 0.42 0.29 -0.55 8.37 8.58 1quwA12 LEU 75 HA 0.16 0.18 1.09 -0.75 4.35 5.02 1quwA12 LEU 75 HB2 -0.02 0.09 0.19 -0.04 1.64 1.86 1quwA12 LEU 75 HB3 -0.01 -0.00 -0.01 -0.04 1.64 1.58 1quwA12 LEU 75 HG -0.13 0.01 -0.03 -0.04 1.64 1.44 1quwA12 LEU 75 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.78 1quwA12 LEU 75 HD23 -0.03 -0.02 -0.10 -0.04 0.89 0.70 1quwA12 ILE 76 H 0.26 0.66 0.37 -0.55 8.25 8.99 1quwA12 ILE 76 HA -0.02 0.36 1.00 -0.75 4.18 4.77 1quwA12 ILE 76 HB 0.53 -0.06 0.04 -0.04 1.89 2.35 1quwA12 ILE 76 HG12 -0.04 0.07 -0.13 -0.04 1.49 1.34 1quwA12 ILE 76 HG13 0.14 -0.11 -0.73 -0.04 1.21 0.48 1quwA12 ILE 76 HG23 -0.56 0.02 -0.23 -0.04 0.93 0.11 1quwA12 ILE 76 HD13 -0.17 -0.01 -0.19 -0.04 0.88 0.47 1quwA12 LEU 77 H -0.11 0.36 0.27 -0.55 8.37 8.35 1quwA12 LEU 77 HA 0.12 0.14 1.04 -0.75 4.35 4.89 1quwA12 LEU 77 HB2 -0.01 -0.02 0.02 -0.04 1.64 1.59 1quwA12 LEU 77 HB3 -0.06 -0.04 0.13 -0.04 1.64 1.63 1quwA12 LEU 77 HG 0.05 0.07 -0.20 -0.04 1.64 1.52 1quwA12 LEU 77 HD13 -0.00 0.01 -0.18 -0.04 0.93 0.71 1quwA12 LEU 77 HD23 -0.02 -0.01 -0.38 -0.04 0.89 0.44 1quwA12 PHE 78 H 0.27 0.76 0.39 -0.55 8.34 9.21 1quwA12 PHE 78 HA -0.04 0.19 0.99 -0.75 4.62 5.01 1quwA12 PHE 78 HB2 -0.08 0.12 0.11 -0.04 3.15 3.26 1quwA12 PHE 78 HB3 -0.06 -0.16 -0.12 -0.04 3.06 2.68 1quwA12 PHE 78 HD2 0.03 0.02 -0.18 -0.04 7.28 7.11 1quwA12 PHE 78 HE2 0.20 0.05 -0.12 -0.04 7.38 7.47 1quwA12 PHE 78 HZ 0.30 -0.02 -0.16 -0.04 7.32 7.40 1quwA12 LYS 79 H 0.03 0.37 0.17 -0.55 8.42 8.44 1quwA12 LYS 79 HA 0.02 0.15 0.73 -0.75 4.32 4.48 1quwA12 LYS 79 HB2 -0.01 0.02 0.03 -0.04 1.87 1.87 1quwA12 LYS 79 HB3 0.00 -0.10 0.14 -0.04 1.79 1.79 1quwA12 LYS 79 HG2 0.01 0.11 -0.31 -0.04 1.46 1.23 1quwA12 LYS 79 HG3 -0.00 0.03 -0.03 -0.04 1.46 1.42 1quwA12 LYS 79 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.64 1quwA12 LYS 79 HD3 -0.00 -0.05 -0.02 -0.04 1.68 1.57 1quwA12 LYS 79 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.89 1quwA12 LYS 79 HE3 0.00 0.05 -0.04 -0.04 2.99 2.96 1quwA12 GLY 80 H 0.03 0.08 -0.04 -0.55 8.43 7.96 1quwA12 GLY 80 HA2 0.02 0.52 0.77 -0.51 4.01 4.81 1quwA12 GLY 80 HA3 0.02 0.04 0.24 -0.51 4.01 3.80 1quwA12 GLY 81 H 0.08 0.14 -0.37 -0.55 8.43 7.73 1quwA12 GLY 81 HA2 0.09 -0.04 0.13 -0.51 4.01 3.68 1quwA12 GLY 81 HA3 0.07 0.18 0.56 -0.51 4.01 4.31 1quwA12 ARG 82 H 0.21 -0.01 -0.11 -0.55 8.46 7.99 1quwA12 ARG 82 HA 0.16 0.14 0.51 -0.75 4.34 4.39 1quwA12 ARG 82 HB2 0.07 0.25 -0.48 -0.04 1.90 1.70 1quwA12 ARG 82 HB3 0.03 -0.14 -0.21 -0.04 1.80 1.44 1quwA12 ARG 82 HG2 0.04 0.02 0.03 -0.04 1.67 1.72 1quwA12 ARG 82 HG3 0.02 -0.02 -0.07 -0.04 1.67 1.56 1quwA12 ARG 82 HD2 -0.03 -0.12 -0.27 -0.04 3.22 2.76 1quwA12 ARG 82 HD3 -0.08 0.20 -0.52 -0.04 3.22 2.78 1quwA12 PRO 83 HA -1.17 0.06 0.39 -0.51 4.44 3.22 1quwA12 PRO 83 HB2 -0.73 0.04 -0.14 -0.04 2.28 1.41 1quwA12 PRO 83 HB3 -1.49 -0.04 -0.06 -0.04 2.02 0.39 1quwA12 PRO 83 HG2 -0.29 0.10 0.08 -0.04 2.03 1.87 1quwA12 PRO 83 HG3 -0.85 0.03 -0.01 -0.04 2.03 1.15 1quwA12 PRO 83 HD2 0.02 0.16 0.15 -0.04 3.68 3.97 1quwA12 PRO 83 HD3 0.11 0.08 0.05 -0.04 3.65 3.84 1quwA12 VAL 84 H -0.39 0.88 0.51 -0.55 8.24 8.69 1quwA12 VAL 84 HA -0.13 0.09 0.48 -0.75 4.13 3.82 1quwA12 VAL 84 HB -0.12 -0.09 0.22 -0.04 2.12 2.08 1quwA12 VAL 84 HG13 -0.06 0.01 -0.04 -0.04 0.97 0.83 1quwA12 VAL 84 HG23 -0.08 0.01 -0.01 -0.04 0.95 0.82 1quwA12 LYS 85 H -0.18 0.13 0.23 -0.55 8.42 8.05 1quwA12 LYS 85 HA -0.11 0.20 0.74 -0.75 4.32 4.40 1quwA12 LYS 85 HB2 -0.07 -0.04 -0.02 -0.04 1.87 1.70 1quwA12 LYS 85 HB3 -0.06 0.01 0.01 -0.04 1.79 1.71 1quwA12 LYS 85 HG2 -0.06 0.10 0.08 -0.04 1.46 1.53 1quwA12 LYS 85 HG3 -0.07 -0.03 -0.57 -0.04 1.46 0.76 1quwA12 LYS 85 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.56 1quwA12 LYS 85 HD3 -0.04 0.01 -0.04 -0.04 1.68 1.57 1quwA12 LYS 85 HE2 -0.04 0.01 -0.12 -0.04 2.99 2.80 1quwA12 LYS 85 HE3 -0.04 -0.02 -0.07 -0.04 2.99 2.82 1quwA12 GLN 86 H -0.07 0.21 0.13 -0.55 8.47 8.20 1quwA12 GLN 86 HA -0.06 0.30 1.07 -0.75 4.36 4.92 1quwA12 GLN 86 HB2 -0.11 -0.00 -0.17 -0.04 2.15 1.83 1quwA12 GLN 86 HB3 -0.06 0.01 0.10 -0.04 2.02 2.03 1quwA12 GLN 86 HG2 -0.03 -0.05 -0.31 -0.04 2.40 1.97 1quwA12 GLN 86 HG3 -0.03 0.02 -0.15 -0.04 2.39 2.19 1quwA12 GLN 86 HE21 -0.03 -0.07 -0.11 -0.04 6.97 6.72 1quwA12 GLN 86 HE22 -0.03 0.15 -0.10 -0.04 7.69 7.67 1quwA12 LEU 87 H -0.02 0.53 0.29 -0.55 8.37 8.63 1quwA12 LEU 87 HA -0.02 0.14 0.78 -0.75 4.35 4.49 1quwA12 LEU 87 HB2 -0.02 0.01 0.10 -0.04 1.64 1.69 1quwA12 LEU 87 HB3 -0.03 0.04 -0.14 -0.04 1.64 1.47 1quwA12 LEU 87 HG -0.03 -0.00 -0.06 -0.04 1.64 1.50 1quwA12 LEU 87 HD13 -0.04 0.01 0.02 -0.04 0.93 0.88 1quwA12 LEU 87 HD23 -0.05 -0.01 -0.24 -0.04 0.89 0.55 1quwA12 ILE 88 H -0.01 0.16 0.15 -0.55 8.25 8.00 1quwA12 ILE 88 HA 0.01 0.14 1.06 -0.75 4.18 4.64 1quwA12 ILE 88 HB 0.03 0.23 0.25 -0.04 1.89 2.36 1quwA12 ILE 88 HG12 0.02 0.00 -0.27 -0.04 1.49 1.20 1quwA12 ILE 88 HG13 0.02 0.00 -0.04 -0.04 1.21 1.15 1quwA12 ILE 88 HG23 0.01 -0.04 -0.21 -0.04 0.93 0.65 1quwA12 ILE 88 HD13 0.00 -0.01 0.01 -0.04 0.88 0.84 1quwA12 GLY 89 H 0.03 0.45 0.23 -0.55 8.43 8.60 1quwA12 GLY 89 HA2 0.06 0.02 0.30 -0.51 4.01 3.88 1quwA12 GLY 89 HA3 0.04 0.14 0.65 -0.51 4.01 4.33 1quwA12 TYR 90 H 0.14 0.13 0.13 -0.55 8.29 8.14 1quwA12 TYR 90 HA 0.00 0.12 0.84 -0.75 4.56 4.77 1quwA12 TYR 90 HB2 0.01 0.02 0.07 -0.04 3.06 3.12 1quwA12 TYR 90 HB3 0.01 0.00 0.14 -0.04 2.98 3.10 1quwA12 TYR 90 HD2 0.01 -0.02 -0.18 -0.04 7.15 6.92 1quwA12 TYR 90 HE2 0.01 0.05 -0.39 -0.04 6.85 6.47 1quwA12 GLN 91 H -0.53 0.23 0.05 -0.55 8.47 7.67 1quwA12 GLN 91 HA -0.14 0.22 0.83 -0.75 4.36 4.51 1quwA12 GLN 91 HB2 -0.11 -0.09 -0.12 -0.04 2.15 1.78 1quwA12 GLN 91 HB3 -0.09 0.09 -0.15 -0.04 2.02 1.84 1quwA12 GLN 91 HG2 -0.21 -0.05 0.01 -0.04 2.40 2.11 1quwA12 GLN 91 HG3 -0.11 0.02 -0.17 -0.04 2.39 2.08 1quwA12 GLN 91 HE21 -0.06 -0.03 -0.34 -0.04 6.97 6.50 1quwA12 GLN 91 HE22 -0.04 0.00 -0.78 -0.04 7.69 6.83 1quwA12 PRO 92 HA -0.07 0.13 0.32 -0.51 4.44 4.32 1quwA12 PRO 92 HB2 0.02 -0.20 0.03 -0.04 2.28 2.09 1quwA12 PRO 92 HB3 0.08 0.07 0.14 -0.04 2.02 2.28 1quwA12 PRO 92 HG2 0.08 0.09 0.07 -0.04 2.03 2.23 1quwA12 PRO 92 HG3 0.23 0.10 0.05 -0.04 2.03 2.38 1quwA12 PRO 92 HD2 -0.02 0.09 0.18 -0.04 3.68 3.89 1quwA12 PRO 92 HD3 0.04 0.30 0.10 -0.04 3.65 4.05 1quwA12 LYS 93 H 0.04 0.20 0.17 -0.55 8.42 8.27 1quwA12 LYS 93 HA 0.08 0.15 0.42 -0.75 4.32 4.22 1quwA12 LYS 93 HB2 0.07 0.04 0.16 -0.04 1.87 2.10 1quwA12 LYS 93 HB3 0.06 -0.03 0.10 -0.04 1.79 1.88 1quwA12 LYS 93 HG2 0.10 -0.02 -0.14 -0.04 1.46 1.36 1quwA12 LYS 93 HG3 0.17 0.06 0.04 -0.04 1.46 1.69 1quwA12 LYS 93 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.63 1quwA12 LYS 93 HD3 0.01 0.07 -0.04 -0.04 1.68 1.68 1quwA12 LYS 93 HE2 0.06 0.03 0.03 -0.04 2.99 3.07 1quwA12 LYS 93 HE3 0.05 -0.05 0.03 -0.04 2.99 2.97 1quwA12 GLU 94 H 0.04 0.07 -0.21 -0.55 8.60 7.95 1quwA12 GLU 94 HA 0.06 0.16 0.40 -0.75 4.29 4.16 1quwA12 GLU 94 HB2 0.03 -0.01 0.03 -0.04 2.09 2.10 1quwA12 GLU 94 HB3 0.03 0.08 0.01 -0.04 1.99 2.06 1quwA12 GLU 94 HG2 0.03 -0.10 0.03 -0.04 2.34 2.27 1quwA12 GLU 94 HG3 0.03 0.06 0.01 -0.04 2.34 2.39 1quwA12 GLN 95 H 0.01 0.02 -0.31 -0.55 8.47 7.65 1quwA12 GLN 95 HA 0.01 0.11 0.49 -0.75 4.36 4.22 1quwA12 GLN 95 HB2 -0.03 -0.03 0.01 -0.04 2.15 2.06 1quwA12 GLN 95 HB3 -0.03 0.07 -0.11 -0.04 2.02 1.92 1quwA12 GLN 95 HG2 0.00 0.05 0.04 -0.04 2.40 2.45 1quwA12 GLN 95 HG3 0.00 0.05 0.02 -0.04 2.39 2.43 1quwA12 GLN 95 HE21 0.01 0.06 -0.07 -0.04 6.97 6.94 1quwA12 GLN 95 HE22 0.02 0.00 -0.08 -0.04 7.69 7.58 1quwA12 LEU 96 H -0.02 0.54 -0.34 -0.55 8.37 8.01 1quwA12 LEU 96 HA -0.06 0.04 0.33 -0.75 4.35 3.91 1quwA12 LEU 96 HB2 -0.15 0.16 -0.03 -0.04 1.64 1.58 1quwA12 LEU 96 HB3 -0.01 0.01 0.13 -0.04 1.64 1.73 1quwA12 LEU 96 HG -0.65 -0.01 -0.18 -0.04 1.64 0.76 1quwA12 LEU 96 HD13 -0.36 -0.02 -0.04 -0.04 0.93 0.47 1quwA12 LEU 96 HD23 -0.30 -0.00 -0.09 -0.04 0.89 0.46 1quwA12 GLU 97 H 0.18 0.66 -0.11 -0.55 8.60 8.78 1quwA12 GLU 97 HA 0.47 0.02 0.38 -0.75 4.29 4.40 1quwA12 GLU 97 HB2 0.13 0.03 0.13 -0.04 2.09 2.34 1quwA12 GLU 97 HB3 0.16 -0.02 -0.02 -0.04 1.99 2.08 1quwA12 GLU 97 HG2 0.25 -0.04 0.03 -0.04 2.34 2.54 1quwA12 GLU 97 HG3 0.31 0.14 0.11 -0.04 2.34 2.85 1quwA12 ALA 98 H 0.08 0.36 -0.42 -0.55 8.40 7.87 1quwA12 ALA 98 HA 0.04 0.02 0.41 -0.75 4.34 4.06 1quwA12 ALA 98 HB3 0.02 0.05 0.09 -0.04 1.41 1.53 1quwA12 GLN 99 H 0.03 0.40 -0.31 -0.55 8.47 8.04 1quwA12 GLN 99 HA -0.00 0.04 0.39 -0.75 4.36 4.03 1quwA12 GLN 99 HB2 -0.02 0.12 0.13 -0.04 2.15 2.35 1quwA12 GLN 99 HB3 -0.02 -0.05 -0.03 -0.04 2.02 1.88 1quwA12 GLN 99 HG2 -0.01 0.18 0.06 -0.04 2.40 2.59 1quwA12 GLN 99 HG3 -0.02 -0.05 -0.04 -0.04 2.39 2.23 1quwA12 GLN 99 HE21 -0.01 0.00 -0.04 -0.04 6.97 6.89 1quwA12 GLN 99 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.59 1quwA12 LEU 100 H 0.06 0.48 -0.19 -0.55 8.37 8.17 1quwA12 LEU 100 HA -0.01 0.04 0.51 -0.75 4.35 4.14 1quwA12 LEU 100 HB2 0.16 0.08 0.07 -0.04 1.64 1.91 1quwA12 LEU 100 HB3 -0.05 -0.02 -0.07 -0.04 1.64 1.45 1quwA12 LEU 100 HG 0.24 -0.03 -0.08 -0.04 1.64 1.74 1quwA12 LEU 100 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1quwA12 LEU 100 HD23 -0.09 -0.03 -0.08 -0.04 0.89 0.66 1quwA12 ALA 101 H 0.01 0.58 -0.17 -0.55 8.40 8.28 1quwA12 ALA 101 HA -0.05 0.01 0.31 -0.75 4.34 3.86 1quwA12 ALA 101 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 1quwA12 ASP 102 H -0.01 0.30 -0.54 -0.55 8.40 7.60 1quwA12 ASP 102 HA -0.01 0.07 0.45 -0.75 4.63 4.38 1quwA12 ASP 102 HB2 -0.01 0.05 0.08 -0.04 2.71 2.78 1quwA12 ASP 102 HB3 -0.02 0.08 0.06 -0.04 2.70 2.78 1quwA12 VAL 103 H -0.02 0.27 -0.17 -0.55 8.24 7.76 1quwA12 VAL 103 HA -0.03 0.10 0.57 -0.75 4.13 4.01 1quwA12 VAL 103 HB -0.04 -0.05 0.01 -0.04 2.12 2.00 1quwA12 VAL 103 HG13 -0.05 -0.01 -0.00 -0.04 0.97 0.87 1quwA12 VAL 103 HG23 -0.03 0.03 0.07 -0.04 0.95 0.98 1quwA12 LEU 104 H -0.04 0.40 -0.29 -0.55 8.37 7.90 1quwA12 LEU 104 HA -0.03 0.08 0.37 -0.75 4.35 4.02 1quwA12 LEU 104 HB2 -0.06 0.03 0.01 -0.04 1.64 1.57 1quwA12 LEU 104 HB3 -0.05 -0.01 -0.05 -0.04 1.64 1.48 1quwA12 LEU 104 HG -0.06 0.05 -0.05 -0.04 1.64 1.54 1quwA12 LEU 104 HD13 -0.24 -0.06 -0.27 -0.04 0.93 0.32 1quwA12 LEU 104 HD23 -0.04 0.02 -0.14 -0.04 0.89 0.69 1quwA12 GLN 105 H -0.02 0.24 -0.41 -0.55 8.47 7.74 1quwA12 GLN 105 HA -0.01 0.04 0.24 -0.75 4.36 3.88 1quwA12 GLN 105 HB2 -0.01 -0.06 0.06 -0.04 2.15 2.10 1quwA12 GLN 105 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 1quwA12 GLN 105 HG2 -0.01 0.25 0.04 -0.04 2.40 2.64 1quwA12 GLN 105 HG3 -0.01 -0.01 -0.02 -0.04 2.39 2.31 1quwA12 GLN 105 HE21 -0.01 0.00 0.02 -0.04 6.97 6.94 1quwA12 GLN 105 HE22 -0.01 -0.06 0.02 -0.04 7.69 7.60