============================================================================= 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 4 1.000 10.535 -14.367 0.074 -99.200 -91.000 TYR 16 0.840 -9.932 -14.473 -13.791 -99.200 -91.000 TYR 35 0.840 -1.918 -9.239 -22.296 -99.200 -91.000 PHE 48 1.000 -7.356 -28.028 -28.980 -99.200 -91.000 TYR 56 0.840 8.231 -13.437 -26.475 -99.200 -91.000 PHE 61 1.000 9.214 -1.677 -18.677 -99.200 -91.000 PHE 83 1.000 -1.818 -5.410 -19.398 -99.200 -91.000 TYR 91 0.840 -6.342 -18.358 -19.455 -99.200 -91.000 TYR 93 0.840 2.552 -16.176 -19.592 -99.200 -91.000 TYR 98 0.840 7.177 -5.331 -7.811 -99.200 -91.000 TYR 103 0.840 6.704 8.854 -2.281 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxaA9 GLY 29 HA2 -0.04 -0.12 0.15 -0.51 4.01 3.49 2jxaA9 GLY 29 HA3 -0.05 -0.03 0.11 -0.51 4.01 3.53 2jxaA9 LEU 30 H -0.08 -0.00 0.05 -0.55 8.37 7.80 2jxaA9 LEU 30 HA -0.11 -0.03 0.38 -0.75 4.35 3.84 2jxaA9 LEU 30 HB2 -0.12 -0.05 -0.16 -0.04 1.64 1.27 2jxaA9 LEU 30 HB3 -0.19 0.07 0.10 -0.04 1.64 1.59 2jxaA9 LEU 30 HG -0.06 -0.02 0.02 -0.04 1.64 1.53 2jxaA9 LEU 30 HD13 -0.07 0.02 0.02 -0.04 0.93 0.86 2jxaA9 LEU 30 HD23 -0.05 -0.03 0.08 -0.04 0.89 0.84 2jxaA9 PRO 31 HA -0.27 0.12 0.34 -0.51 4.44 4.12 2jxaA9 PRO 31 HB2 -0.06 -0.05 0.03 -0.04 2.28 2.16 2jxaA9 PRO 31 HB3 -0.05 -0.02 0.12 -0.04 2.02 2.02 2jxaA9 PRO 31 HG2 -0.04 0.04 0.08 -0.04 2.03 2.07 2jxaA9 PRO 31 HG3 -0.05 0.08 0.05 -0.04 2.03 2.07 2jxaA9 PRO 31 HD2 -0.08 0.08 0.16 -0.04 3.68 3.79 2jxaA9 PRO 31 HD3 -0.08 0.06 0.01 -0.04 3.65 3.60 2jxaA9 PHE 32 H -0.01 0.13 0.15 -0.55 8.34 8.07 2jxaA9 PHE 32 HA -0.01 0.21 0.58 -0.75 4.62 4.64 2jxaA9 PHE 32 HB2 -0.02 -0.03 0.02 -0.04 3.15 3.08 2jxaA9 PHE 32 HB3 -0.01 0.02 0.12 -0.04 3.06 3.14 2jxaA9 PHE 32 HD2 -0.02 -0.04 0.06 -0.04 7.28 7.23 2jxaA9 PHE 32 HE2 -0.01 -0.02 0.02 -0.04 7.38 7.33 2jxaA9 PHE 32 HZ -0.01 -0.01 0.02 -0.04 7.32 7.28 2jxaA9 GLY 33 H 0.03 -0.04 -0.39 -0.55 8.43 7.47 2jxaA9 GLY 33 HA2 0.02 -0.03 0.25 -0.51 4.01 3.74 2jxaA9 GLY 33 HA3 0.03 0.16 0.47 -0.51 4.01 4.16 2jxaA9 LEU 34 H 0.06 -0.03 -0.08 -0.55 8.37 7.77 2jxaA9 LEU 34 HA 0.02 0.11 0.50 -0.75 4.35 4.22 2jxaA9 LEU 34 HB2 0.06 -0.02 -0.33 -0.04 1.64 1.31 2jxaA9 LEU 34 HB3 0.01 0.02 0.18 -0.04 1.64 1.81 2jxaA9 LEU 34 HG 0.02 0.29 0.23 -0.04 1.64 2.13 2jxaA9 LEU 34 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 2jxaA9 LEU 34 HD23 0.00 -0.03 0.05 -0.04 0.89 0.88 2jxaA9 MET 35 H 0.01 -0.02 0.04 -0.55 8.47 7.95 2jxaA9 MET 35 HA -0.05 -0.03 0.43 -0.75 4.52 4.12 2jxaA9 MET 35 HB2 -0.01 -0.03 -0.54 -0.04 2.15 1.53 2jxaA9 MET 35 HB3 -0.03 0.09 0.01 -0.04 2.03 2.06 2jxaA9 MET 35 HG2 -0.04 0.08 -0.05 -0.04 2.63 2.58 2jxaA9 MET 35 HG3 -0.01 -0.06 -0.04 -0.04 2.56 2.41 2jxaA9 MET 35 HE3 0.01 -0.01 -0.08 -0.04 2.10 1.98 2jxaA9 ARG 36 H -0.23 0.39 0.34 -0.55 8.46 8.41 2jxaA9 ARG 36 HA -0.08 0.13 0.79 -0.75 4.34 4.43 2jxaA9 ARG 36 HB2 -0.92 0.10 0.14 -0.04 1.90 1.18 2jxaA9 ARG 36 HB3 -0.31 0.04 0.07 -0.04 1.80 1.55 2jxaA9 ARG 36 HG2 -0.04 0.04 0.01 -0.04 1.67 1.64 2jxaA9 ARG 36 HG3 -0.13 -0.18 0.04 -0.04 1.67 1.35 2jxaA9 ARG 36 HD2 -0.03 -0.04 0.03 -0.04 3.22 3.14 2jxaA9 ARG 36 HD3 -0.13 -0.04 -0.05 -0.04 3.22 2.96 2jxaA9 ARG 37 H -0.05 0.23 0.23 -0.55 8.46 8.31 2jxaA9 ARG 37 HA 0.00 0.32 0.96 -0.75 4.34 4.87 2jxaA9 ARG 37 HB2 -0.02 0.05 -0.21 -0.04 1.90 1.67 2jxaA9 ARG 37 HB3 -0.02 -0.01 0.02 -0.04 1.80 1.74 2jxaA9 ARG 37 HG2 0.01 -0.02 -0.32 -0.04 1.67 1.30 2jxaA9 ARG 37 HG3 0.03 0.03 -0.12 -0.04 1.67 1.58 2jxaA9 ARG 37 HD2 -0.00 -0.06 -0.14 -0.04 3.22 2.99 2jxaA9 ARG 37 HD3 -0.00 0.01 -0.11 -0.04 3.22 3.09 2jxaA9 GLU 38 H 0.10 0.50 0.33 -0.55 8.60 8.98 2jxaA9 GLU 38 HA 0.04 0.17 0.94 -0.75 4.29 4.69 2jxaA9 GLU 38 HB2 0.15 -0.03 0.02 -0.04 2.09 2.19 2jxaA9 GLU 38 HB3 0.08 0.02 0.02 -0.04 1.99 2.07 2jxaA9 GLU 38 HG2 0.14 0.09 -0.00 -0.04 2.34 2.53 2jxaA9 GLU 38 HG3 0.08 0.07 0.05 -0.04 2.34 2.50 2jxaA9 LEU 39 H 0.01 0.26 0.24 -0.55 8.37 8.33 2jxaA9 LEU 39 HA 0.02 0.45 1.08 -0.75 4.35 5.14 2jxaA9 LEU 39 HB2 -0.05 -0.04 -0.17 -0.04 1.64 1.34 2jxaA9 LEU 39 HB3 -0.07 -0.03 0.00 -0.04 1.64 1.50 2jxaA9 LEU 39 HG -0.05 0.17 -0.10 -0.04 1.64 1.61 2jxaA9 LEU 39 HD13 -0.34 -0.02 -0.13 -0.04 0.93 0.39 2jxaA9 LEU 39 HD23 -0.12 -0.03 -0.21 -0.04 0.89 0.49 2jxaA9 ALA 40 H 0.01 0.42 0.32 -0.55 8.40 8.60 2jxaA9 ALA 40 HA 0.00 0.12 0.83 -0.75 4.34 4.54 2jxaA9 ALA 40 HB3 0.06 0.03 -0.09 -0.04 1.41 1.36 2jxaA9 CYS 41 H 0.00 0.13 0.14 -0.55 8.50 8.22 2jxaA9 CYS 41 HA -0.11 0.14 0.60 -0.75 4.58 4.45 2jxaA9 CYS 41 HB2 0.09 -0.02 0.09 -0.04 2.97 3.09 2jxaA9 CYS 41 HB3 -0.01 0.13 0.08 -0.04 2.97 3.13 2jxaA9 GLU 42 H -0.37 0.43 0.12 -0.55 8.60 8.23 2jxaA9 GLU 42 HA -0.07 0.33 0.43 -0.75 4.29 4.21 2jxaA9 GLU 42 HB2 -0.38 -0.05 -0.00 -0.04 2.09 1.61 2jxaA9 GLU 42 HB3 -0.41 -0.01 0.07 -0.04 1.99 1.60 2jxaA9 GLU 42 HG2 0.01 -0.04 -0.43 -0.04 2.34 1.84 2jxaA9 GLU 42 HG3 0.11 0.05 0.17 -0.04 2.34 2.62 2jxaA9 GLY 43 H 0.09 0.38 -0.42 -0.55 8.43 7.94 2jxaA9 GLY 43 HA2 0.03 -0.18 0.19 -0.51 4.01 3.54 2jxaA9 GLY 43 HA3 -0.01 0.15 0.56 -0.51 4.01 4.20 2jxaA9 TYR 44 H 0.20 0.45 -0.25 -0.55 8.29 8.14 2jxaA9 TYR 44 HA 0.06 0.19 0.93 -0.75 4.56 4.98 2jxaA9 TYR 44 HB2 0.04 0.15 0.03 -0.04 3.06 3.24 2jxaA9 TYR 44 HB3 0.04 0.06 -0.00 -0.04 2.98 3.04 2jxaA9 TYR 44 HD2 0.07 0.11 -0.10 -0.04 7.15 7.18 2jxaA9 TYR 44 HE2 0.10 -0.02 -0.03 -0.04 6.85 6.85 2jxaA9 PRO 45 HA 0.10 0.10 0.31 -0.51 4.44 4.45 2jxaA9 PRO 45 HB2 0.07 0.06 -0.15 -0.04 2.28 2.22 2jxaA9 PRO 45 HB3 0.06 -0.02 -0.08 -0.04 2.02 1.94 2jxaA9 PRO 45 HG2 0.12 0.04 0.05 -0.04 2.03 2.20 2jxaA9 PRO 45 HG3 0.07 0.03 0.03 -0.04 2.03 2.12 2jxaA9 PRO 45 HD2 0.31 0.11 0.21 -0.04 3.68 4.27 2jxaA9 PRO 45 HD3 0.06 0.17 0.18 -0.04 3.65 4.01 2jxaA9 ILE 46 H 0.10 0.56 0.33 -0.55 8.25 8.69 2jxaA9 ILE 46 HA 0.07 0.17 0.87 -0.75 4.18 4.54 2jxaA9 ILE 46 HB 0.09 0.01 -0.07 -0.04 1.89 1.88 2jxaA9 ILE 46 HG12 0.07 0.05 -0.22 -0.04 1.49 1.34 2jxaA9 ILE 46 HG13 0.06 0.03 -0.06 -0.04 1.21 1.20 2jxaA9 ILE 46 HG23 0.10 0.06 -0.08 -0.04 0.93 0.97 2jxaA9 ILE 46 HD13 0.07 -0.02 -0.28 -0.04 0.88 0.62 2jxaA9 GLU 47 H 0.05 0.19 0.13 -0.55 8.60 8.43 2jxaA9 GLU 47 HA 0.03 0.39 1.12 -0.75 4.29 5.07 2jxaA9 GLU 47 HB2 0.04 -0.03 -0.17 -0.04 2.09 1.88 2jxaA9 GLU 47 HB3 0.04 -0.02 0.04 -0.04 1.99 2.01 2jxaA9 GLU 47 HG2 0.03 0.05 -0.34 -0.04 2.34 2.04 2jxaA9 GLU 47 HG3 0.02 0.02 -0.06 -0.04 2.34 2.27 2jxaA9 LEU 48 H 0.00 0.50 0.29 -0.55 8.37 8.62 2jxaA9 LEU 48 HA 0.09 0.16 0.86 -0.75 4.35 4.71 2jxaA9 LEU 48 HB2 -0.14 -0.02 -0.01 -0.04 1.64 1.43 2jxaA9 LEU 48 HB3 -0.20 0.01 -0.06 -0.04 1.64 1.35 2jxaA9 LEU 48 HG 0.01 -0.04 -0.30 -0.04 1.64 1.27 2jxaA9 LEU 48 HD13 -0.12 0.00 -0.19 -0.04 0.93 0.58 2jxaA9 LEU 48 HD23 0.18 0.02 -0.21 -0.04 0.89 0.84 2jxaA9 ARG 49 H 0.15 0.20 0.12 -0.55 8.46 8.37 2jxaA9 ARG 49 HA 0.02 0.32 0.96 -0.75 4.34 4.89 2jxaA9 ARG 49 HB2 0.06 -0.04 -0.04 -0.04 1.90 1.85 2jxaA9 ARG 49 HB3 0.03 0.06 -0.07 -0.04 1.80 1.78 2jxaA9 ARG 49 HG2 0.01 0.06 -0.05 -0.04 1.67 1.65 2jxaA9 ARG 49 HG3 0.03 -0.13 -0.84 -0.04 1.67 0.69 2jxaA9 ARG 49 HD2 0.03 -0.00 -0.12 -0.04 3.22 3.09 2jxaA9 ARG 49 HD3 0.02 0.00 -0.09 -0.04 3.22 3.11 2jxaA9 CYS 50 H 0.03 0.74 0.30 -0.55 8.50 9.03 2jxaA9 CYS 50 HA 0.11 0.09 0.80 -0.75 4.58 4.83 2jxaA9 CYS 50 HB2 0.04 0.11 0.03 -0.04 2.97 3.11 2jxaA9 CYS 50 HB3 0.06 -0.02 -0.40 -0.04 2.97 2.57 2jxaA9 PRO 51 HA 0.01 0.10 0.40 -0.51 4.44 4.43 2jxaA9 PRO 51 HB2 -0.01 -0.04 -0.02 -0.04 2.28 2.17 2jxaA9 PRO 51 HB3 -0.01 0.07 0.08 -0.04 2.02 2.11 2jxaA9 PRO 51 HG2 0.01 -0.01 0.01 -0.04 2.03 2.00 2jxaA9 PRO 51 HG3 -0.01 0.05 0.00 -0.04 2.03 2.03 2jxaA9 PRO 51 HD2 0.06 0.03 0.14 -0.04 3.68 3.86 2jxaA9 PRO 51 HD3 0.05 0.26 0.17 -0.04 3.65 4.08 2jxaA9 GLY 52 H 0.00 0.09 0.15 -0.55 8.43 8.13 2jxaA9 GLY 52 HA2 0.01 0.03 0.36 -0.51 4.01 3.89 2jxaA9 GLY 52 HA3 0.01 -0.05 0.40 -0.51 4.01 3.86 2jxaA9 SER 53 H 0.02 0.07 0.16 -0.55 8.46 8.16 2jxaA9 SER 53 HA 0.02 0.25 0.81 -0.75 4.49 4.82 2jxaA9 SER 53 HB2 0.07 -0.00 0.22 -0.04 3.95 4.19 2jxaA9 SER 53 HB3 0.03 -0.02 0.05 -0.04 3.93 3.96 2jxaA9 ASP 54 H 0.03 0.50 -0.31 -0.55 8.40 8.07 2jxaA9 ASP 54 HA 0.07 0.06 0.33 -0.75 4.63 4.33 2jxaA9 ASP 54 HB2 0.05 0.12 -0.18 -0.04 2.71 2.65 2jxaA9 ASP 54 HB3 0.06 -0.11 -0.44 -0.04 2.70 2.17 2jxaA9 VAL 55 H 0.08 0.83 0.26 -0.55 8.24 8.86 2jxaA9 VAL 55 HA 0.02 0.17 0.59 -0.75 4.13 4.16 2jxaA9 VAL 55 HB 0.06 -0.09 -0.38 -0.04 2.12 1.67 2jxaA9 VAL 55 HG13 0.10 0.09 -0.36 -0.04 0.97 0.76 2jxaA9 VAL 55 HG23 0.13 0.06 -0.10 -0.04 0.95 1.00 2jxaA9 ILE 56 H -0.02 0.96 0.20 -0.55 8.25 8.83 2jxaA9 ILE 56 HA 0.12 0.07 0.43 -0.75 4.18 4.05 2jxaA9 ILE 56 HB -0.18 0.30 0.03 -0.04 1.89 1.99 2jxaA9 ILE 56 HG12 -0.20 -0.08 -0.28 -0.04 1.49 0.89 2jxaA9 ILE 56 HG13 -0.08 0.15 -0.11 -0.04 1.21 1.13 2jxaA9 ILE 56 HG23 -0.88 -0.07 -0.29 -0.04 0.93 -0.35 2jxaA9 ILE 56 HD13 -0.29 -0.01 -0.38 -0.04 0.88 0.15 2jxaA9 MET 57 H 0.24 0.34 0.19 -0.55 8.47 8.69 2jxaA9 MET 57 HA 0.04 0.11 0.92 -0.75 4.52 4.84 2jxaA9 MET 57 HB2 0.10 0.00 0.03 -0.04 2.15 2.24 2jxaA9 MET 57 HB3 0.07 0.05 -0.00 -0.04 2.03 2.11 2jxaA9 MET 57 HG2 0.12 0.20 0.02 -0.04 2.63 2.93 2jxaA9 MET 57 HG3 0.17 -0.29 0.33 -0.04 2.56 2.73 2jxaA9 MET 57 HE3 0.06 0.02 -0.03 -0.04 2.10 2.11 2jxaA9 VAL 58 H 0.01 0.19 -0.04 -0.55 8.24 7.86 2jxaA9 VAL 58 HA 0.19 0.03 0.40 -0.75 4.13 4.00 2jxaA9 VAL 58 HB -0.15 0.00 0.05 -0.04 2.12 1.98 2jxaA9 VAL 58 HG13 -0.05 0.00 -0.25 -0.04 0.97 0.63 2jxaA9 VAL 58 HG23 -0.10 0.01 -0.29 -0.04 0.95 0.53 2jxaA9 GLU 59 H 0.25 0.50 0.48 -0.55 8.60 9.29 2jxaA9 GLU 59 HA 0.24 0.16 0.88 -0.75 4.29 4.82 2jxaA9 GLU 59 HB2 0.13 0.05 0.14 -0.04 2.09 2.37 2jxaA9 GLU 59 HB3 0.09 -0.04 0.02 -0.04 1.99 2.02 2jxaA9 GLU 59 HG2 0.14 0.13 0.02 -0.04 2.34 2.59 2jxaA9 GLU 59 HG3 0.09 -0.06 -0.02 -0.04 2.34 2.30 2jxaA9 ASN 60 H 0.23 0.44 0.35 -0.55 8.53 9.01 2jxaA9 ASN 60 HA 0.08 0.14 0.77 -0.75 4.76 5.01 2jxaA9 ASN 60 HB2 0.09 -0.04 0.06 -0.04 2.88 2.94 2jxaA9 ASN 60 HB3 0.05 -0.00 0.02 -0.04 2.79 2.82 2jxaA9 ASN 60 HD21 0.04 -0.03 -0.11 -0.04 7.03 6.89 2jxaA9 ASN 60 HD22 0.01 0.03 -0.12 -0.04 7.74 7.61 2jxaA9 ALA 61 H 0.26 0.27 0.21 -0.55 8.40 8.58 2jxaA9 ALA 61 HA 0.17 0.33 0.71 -0.75 4.34 4.80 2jxaA9 ALA 61 HB3 0.23 -0.01 -0.04 -0.04 1.41 1.55 2jxaA9 ASN 62 H 0.13 0.49 0.31 -0.55 8.53 8.91 2jxaA9 ASN 62 HA 0.16 0.11 0.68 -0.75 4.76 4.96 2jxaA9 ASN 62 HB2 0.15 0.06 -0.25 -0.04 2.88 2.80 2jxaA9 ASN 62 HB3 0.12 0.00 -0.08 -0.04 2.79 2.79 2jxaA9 ASN 62 HD21 -0.07 0.00 -0.54 -0.04 7.03 6.38 2jxaA9 ASN 62 HD22 -0.00 -0.03 -0.08 -0.04 7.74 7.59 2jxaA9 TYR 63 H 0.14 0.19 0.19 -0.55 8.29 8.26 2jxaA9 TYR 63 HA -0.24 0.34 1.05 -0.75 4.56 4.95 2jxaA9 TYR 63 HB2 -0.37 -0.01 -0.01 -0.04 3.06 2.62 2jxaA9 TYR 63 HB3 -0.07 -0.07 0.17 -0.04 2.98 2.96 2jxaA9 TYR 63 HD2 -0.67 -0.07 -0.23 -0.04 7.15 6.14 2jxaA9 TYR 63 HE2 -0.17 0.04 -0.32 -0.04 6.85 6.35 2jxaA9 GLY 64 H -0.74 0.70 0.31 -0.55 8.43 8.16 2jxaA9 GLY 64 HA2 -0.39 0.01 0.24 -0.51 4.01 3.36 2jxaA9 GLY 64 HA3 -0.34 0.15 0.44 -0.51 4.01 3.75 2jxaA9 ARG 65 H -0.47 0.37 0.10 -0.55 8.46 7.90 2jxaA9 ARG 65 HA -1.19 0.01 0.62 -0.75 4.34 3.02 2jxaA9 ARG 65 HB2 -0.38 0.12 -0.11 -0.04 1.90 1.49 2jxaA9 ARG 65 HB3 -0.24 -0.04 -0.07 -0.04 1.80 1.41 2jxaA9 ARG 65 HG2 -0.06 0.19 -0.01 -0.04 1.67 1.74 2jxaA9 ARG 65 HG3 0.07 -0.35 0.03 -0.04 1.67 1.38 2jxaA9 ARG 65 HD2 -0.02 -0.10 -0.05 -0.04 3.22 3.01 2jxaA9 ARG 65 HD3 0.05 0.12 0.08 -0.04 3.22 3.42 2jxaA9 THR 66 H 0.26 0.12 0.07 -0.55 8.28 8.17 2jxaA9 THR 66 HA -0.11 0.40 0.67 -0.75 4.39 4.60 2jxaA9 THR 66 HB 0.06 0.04 0.15 -0.04 4.32 4.54 2jxaA9 THR 66 HG23 -0.39 -0.04 -0.24 -0.04 1.22 0.51 2jxaA9 ASP 67 H 0.20 0.11 0.05 -0.55 8.40 8.22 2jxaA9 ASP 67 HA 0.03 0.22 0.68 -0.75 4.63 4.82 2jxaA9 ASP 67 HB2 0.01 0.08 -0.22 -0.04 2.71 2.55 2jxaA9 ASP 67 HB3 -0.02 -0.00 -0.01 -0.04 2.70 2.62 2jxaA9 ASP 68 H 0.01 -0.09 0.20 -0.55 8.40 7.97 2jxaA9 ASP 68 HA 0.04 0.31 0.71 -0.75 4.63 4.94 2jxaA9 ASP 68 HB2 -0.00 0.02 0.11 -0.04 2.71 2.79 2jxaA9 ASP 68 HB3 0.01 0.22 -0.20 -0.04 2.70 2.69 2jxaA9 LYS 69 H -0.02 -0.15 0.17 -0.55 8.42 7.87 2jxaA9 LYS 69 HA -0.01 0.25 0.77 -0.75 4.32 4.57 2jxaA9 LYS 69 HB2 -0.03 -0.03 0.06 -0.04 1.87 1.83 2jxaA9 LYS 69 HB3 -0.03 0.02 0.14 -0.04 1.79 1.89 2jxaA9 LYS 69 HG2 -0.02 0.09 -0.08 -0.04 1.46 1.41 2jxaA9 LYS 69 HG3 -0.02 -0.07 -0.05 -0.04 1.46 1.28 2jxaA9 LYS 69 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.63 2jxaA9 LYS 69 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 2jxaA9 LYS 69 HE2 -0.02 0.02 0.03 -0.04 2.99 2.98 2jxaA9 LYS 69 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 2jxaA9 ILE 70 H -0.03 0.06 -0.28 -0.55 8.25 7.45 2jxaA9 ILE 70 HA -0.08 0.14 0.81 -0.75 4.18 4.30 2jxaA9 ILE 70 HB -0.31 0.04 -0.08 -0.04 1.89 1.51 2jxaA9 ILE 70 HG12 -0.15 -0.18 -0.13 -0.04 1.49 0.98 2jxaA9 ILE 70 HG13 -0.34 0.03 -0.10 -0.04 1.21 0.76 2jxaA9 ILE 70 HG23 -0.26 -0.02 -0.11 -0.04 0.93 0.49 2jxaA9 ILE 70 HD13 -0.12 0.05 -0.19 -0.04 0.88 0.58 2jxaA9 CYS 71 H -0.03 0.11 0.06 -0.55 8.50 8.09 2jxaA9 CYS 71 HA 0.05 -0.01 0.31 -0.75 4.58 4.18 2jxaA9 CYS 71 HB2 0.08 0.21 -0.35 -0.04 2.97 2.87 2jxaA9 CYS 71 HB3 0.26 0.04 0.14 -0.04 2.97 3.38 2jxaA9 ASP 72 H 0.02 -0.00 -0.10 -0.55 8.40 7.77 2jxaA9 ASP 72 HA 0.02 0.08 0.20 -0.75 4.63 4.17 2jxaA9 ASP 72 HB2 -0.01 0.04 -0.03 -0.04 2.71 2.67 2jxaA9 ASP 72 HB3 -0.01 -0.00 0.04 -0.04 2.70 2.69 2jxaA9 ALA 73 H 0.01 0.20 0.13 -0.55 8.40 8.20 2jxaA9 ALA 73 HA -0.16 0.09 0.65 -0.75 4.34 4.17 2jxaA9 ALA 73 HB3 -0.40 0.01 0.07 -0.04 1.41 1.05 2jxaA9 ASP 74 H -0.13 0.11 0.12 -0.55 8.40 7.96 2jxaA9 ASP 74 HA 0.00 0.15 0.47 -0.75 4.63 4.49 2jxaA9 ASP 74 HB2 0.15 -0.12 0.07 -0.04 2.71 2.76 2jxaA9 ASP 74 HB3 0.04 0.07 0.13 -0.04 2.70 2.89 2jxaA9 PRO 75 HA -0.08 0.19 0.34 -0.51 4.44 4.37 2jxaA9 PRO 75 HB2 -0.45 0.03 -0.02 -0.04 2.28 1.80 2jxaA9 PRO 75 HB3 -0.16 0.09 0.11 -0.04 2.02 2.02 2jxaA9 PRO 75 HG2 -0.20 -0.01 0.12 -0.04 2.03 1.90 2jxaA9 PRO 75 HG3 -0.09 0.08 0.10 -0.04 2.03 2.08 2jxaA9 PRO 75 HD2 0.07 0.04 0.26 -0.04 3.68 4.02 2jxaA9 PRO 75 HD3 -0.02 0.25 0.24 -0.04 3.65 4.08 2jxaA9 PHE 76 H 0.10 0.12 -0.17 -0.55 8.34 7.83 2jxaA9 PHE 76 HA 0.00 0.10 0.47 -0.75 4.62 4.44 2jxaA9 PHE 76 HB2 -0.00 -0.02 0.06 -0.04 3.15 3.15 2jxaA9 PHE 76 HB3 0.00 0.08 0.07 -0.04 3.06 3.17 2jxaA9 PHE 76 HD2 -0.00 -0.00 0.06 -0.04 7.28 7.29 2jxaA9 PHE 76 HE2 -0.00 0.01 0.02 -0.04 7.38 7.37 2jxaA9 PHE 76 HZ -0.00 0.01 0.01 -0.04 7.32 7.30 2jxaA9 GLN 77 H 0.13 0.13 -0.37 -0.55 8.47 7.81 2jxaA9 GLN 77 HA 0.10 0.35 0.78 -0.75 4.36 4.83 2jxaA9 GLN 77 HB2 0.07 0.08 0.08 -0.04 2.15 2.34 2jxaA9 GLN 77 HB3 0.14 -0.09 0.08 -0.04 2.02 2.11 2jxaA9 GLN 77 HG2 0.10 0.20 -0.14 -0.04 2.40 2.52 2jxaA9 GLN 77 HG3 0.10 -0.13 -0.03 -0.04 2.39 2.30 2jxaA9 GLN 77 HE21 0.06 -0.01 -0.06 -0.04 6.97 6.92 2jxaA9 GLN 77 HE22 0.06 0.03 -0.14 -0.04 7.69 7.61 2jxaA9 MET 78 H 0.03 0.19 -0.74 -0.55 8.47 7.40 2jxaA9 MET 78 HA 0.05 0.24 0.82 -0.75 4.52 4.87 2jxaA9 MET 78 HB2 0.00 -0.05 -0.02 -0.04 2.15 2.03 2jxaA9 MET 78 HB3 0.03 -0.02 0.15 -0.04 2.03 2.14 2jxaA9 MET 78 HG2 0.14 0.20 -0.14 -0.04 2.63 2.78 2jxaA9 MET 78 HG3 0.06 -0.04 -0.35 -0.04 2.56 2.19 2jxaA9 MET 78 HE3 0.01 -0.03 -0.03 -0.04 2.10 2.01 2jxaA9 GLU 79 H -0.00 0.10 -0.01 -0.55 8.60 8.14 2jxaA9 GLU 79 HA -0.04 0.02 0.43 -0.75 4.29 3.94 2jxaA9 GLU 79 HB2 0.01 0.06 0.19 -0.04 2.09 2.31 2jxaA9 GLU 79 HB3 -0.02 -0.05 -0.02 -0.04 1.99 1.86 2jxaA9 GLU 79 HG2 -0.12 -0.05 0.02 -0.04 2.34 2.15 2jxaA9 GLU 79 HG3 -0.17 0.28 0.03 -0.04 2.34 2.45 2jxaA9 ASN 80 H 0.01 0.12 -0.15 -0.55 8.53 7.96 2jxaA9 ASN 80 HA -0.01 0.01 0.47 -0.75 4.76 4.48 2jxaA9 ASN 80 HB2 0.00 0.01 0.04 -0.04 2.88 2.89 2jxaA9 ASN 80 HB3 -0.01 0.04 0.03 -0.04 2.79 2.81 2jxaA9 ASN 80 HD21 -0.06 -0.00 -0.24 -0.04 7.03 6.69 2jxaA9 ASN 80 HD22 -0.05 0.39 -0.27 -0.04 7.74 7.77 2jxaA9 VAL 81 H -0.01 0.15 0.08 -0.55 8.24 7.92 2jxaA9 VAL 81 HA -0.03 0.23 0.49 -0.75 4.13 4.07 2jxaA9 VAL 81 HB 0.01 0.01 -0.29 -0.04 2.12 1.82 2jxaA9 VAL 81 HG13 0.01 0.13 -0.37 -0.04 0.97 0.70 2jxaA9 VAL 81 HG23 0.01 -0.00 -0.06 -0.04 0.95 0.86 2jxaA9 GLN 82 H -0.06 0.09 -0.53 -0.55 8.47 7.43 2jxaA9 GLN 82 HA -0.12 0.13 0.82 -0.75 4.36 4.43 2jxaA9 GLN 82 HB2 0.01 -0.04 0.10 -0.04 2.15 2.18 2jxaA9 GLN 82 HB3 0.09 -0.02 0.06 -0.04 2.02 2.10 2jxaA9 GLN 82 HG2 0.02 -0.08 -0.65 -0.04 2.40 1.66 2jxaA9 GLN 82 HG3 0.05 -0.04 -0.07 -0.04 2.39 2.29 2jxaA9 GLN 82 HE21 0.19 -0.14 0.14 -0.04 6.97 7.12 2jxaA9 GLN 82 HE22 0.02 1.32 0.81 -0.04 7.69 9.79 2jxaA9 CYS 83 H -0.55 0.39 -0.01 -0.55 8.50 7.78 2jxaA9 CYS 83 HA -0.11 0.13 0.72 -0.75 4.58 4.57 2jxaA9 CYS 83 HB2 -0.15 0.12 -0.23 -0.04 2.97 2.67 2jxaA9 CYS 83 HB3 -0.28 -0.36 0.13 -0.04 2.97 2.42 2jxaA9 TYR 84 H 0.07 0.25 0.14 -0.55 8.29 8.20 2jxaA9 TYR 84 HA -0.01 0.16 0.87 -0.75 4.56 4.82 2jxaA9 TYR 84 HB2 0.01 0.02 0.02 -0.04 3.06 3.07 2jxaA9 TYR 84 HB3 0.01 -0.04 0.01 -0.04 2.98 2.93 2jxaA9 TYR 84 HD2 0.01 -0.01 -0.12 -0.04 7.15 6.98 2jxaA9 TYR 84 HE2 0.01 0.02 -0.09 -0.04 6.85 6.74 2jxaA9 LEU 85 H 0.17 0.09 0.05 -0.55 8.37 8.13 2jxaA9 LEU 85 HA 0.11 0.18 0.79 -0.75 4.35 4.68 2jxaA9 LEU 85 HB2 0.15 0.13 -0.05 -0.04 1.64 1.82 2jxaA9 LEU 85 HB3 0.19 -0.01 0.31 -0.04 1.64 2.09 2jxaA9 LEU 85 HG 0.13 -0.34 -0.02 -0.04 1.64 1.36 2jxaA9 LEU 85 HD13 0.07 0.02 0.03 -0.04 0.93 1.01 2jxaA9 LEU 85 HD23 0.05 0.02 -0.07 -0.04 0.89 0.85 2jxaA9 PRO 86 HA 0.11 0.11 0.44 -0.51 4.44 4.59 2jxaA9 PRO 86 HB2 0.07 0.01 0.08 -0.04 2.28 2.40 2jxaA9 PRO 86 HB3 0.05 0.08 0.11 -0.04 2.02 2.22 2jxaA9 PRO 86 HG2 0.04 0.09 0.08 -0.04 2.03 2.20 2jxaA9 PRO 86 HG3 0.04 0.07 0.08 -0.04 2.03 2.17 2jxaA9 PRO 86 HD2 0.08 0.16 0.17 -0.04 3.68 4.05 2jxaA9 PRO 86 HD3 0.11 0.13 -0.08 -0.04 3.65 3.77 2jxaA9 ASP 87 H 0.09 0.16 -0.16 -0.55 8.40 7.95 2jxaA9 ASP 87 HA 0.11 0.05 0.40 -0.75 4.63 4.44 2jxaA9 ASP 87 HB2 0.07 0.01 0.05 -0.04 2.71 2.80 2jxaA9 ASP 87 HB3 0.05 0.06 0.01 -0.04 2.70 2.78 2jxaA9 ALA 88 H 0.17 0.43 -0.37 -0.55 8.40 8.08 2jxaA9 ALA 88 HA 0.39 0.08 0.33 -0.75 4.34 4.39 2jxaA9 ALA 88 HB3 0.21 0.02 -0.00 -0.04 1.41 1.60 2jxaA9 PHE 89 H 0.29 0.49 -0.33 -0.55 8.34 8.23 2jxaA9 PHE 89 HA 0.10 0.01 0.32 -0.75 4.62 4.29 2jxaA9 PHE 89 HB2 0.07 0.11 0.18 -0.04 3.15 3.47 2jxaA9 PHE 89 HB3 0.06 0.08 0.17 -0.04 3.06 3.33 2jxaA9 PHE 89 HD2 0.06 -0.09 -0.15 -0.04 7.28 7.06 2jxaA9 PHE 89 HE2 0.05 -0.07 -0.49 -0.04 7.38 6.82 2jxaA9 PHE 89 HZ 0.04 0.11 -0.06 -0.04 7.32 7.37 2jxaA9 LYS 90 H 0.18 0.23 -0.07 -0.55 8.42 8.20 2jxaA9 LYS 90 HA -0.18 0.07 0.42 -0.75 4.32 3.87 2jxaA9 LYS 90 HB2 0.03 0.01 0.08 -0.04 1.87 1.94 2jxaA9 LYS 90 HB3 0.12 -0.03 0.14 -0.04 1.79 1.98 2jxaA9 LYS 90 HG2 0.03 0.25 0.15 -0.04 1.46 1.85 2jxaA9 LYS 90 HG3 -0.02 0.01 -0.36 -0.04 1.46 1.04 2jxaA9 LYS 90 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.66 2jxaA9 LYS 90 HD3 0.05 -0.07 0.05 -0.04 1.68 1.67 2jxaA9 LYS 90 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2jxaA9 LYS 90 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 2jxaA9 ILE 91 H 0.01 0.45 -0.23 -0.55 8.25 7.92 2jxaA9 ILE 91 HA -0.10 0.05 0.40 -0.75 4.18 3.78 2jxaA9 ILE 91 HB 0.01 0.08 0.12 -0.04 1.89 2.06 2jxaA9 ILE 91 HG12 -0.14 -0.02 0.02 -0.04 1.49 1.30 2jxaA9 ILE 91 HG13 -0.03 0.07 0.04 -0.04 1.21 1.24 2jxaA9 ILE 91 HG23 -0.37 0.04 -0.06 -0.04 0.93 0.50 2jxaA9 ILE 91 HD13 -0.23 0.01 -0.01 -0.04 0.88 0.60 2jxaA9 MET 92 H 0.01 0.50 -0.14 -0.55 8.47 8.29 2jxaA9 MET 92 HA -0.02 0.05 0.33 -0.75 4.52 4.12 2jxaA9 MET 92 HB2 -0.03 0.08 0.01 -0.04 2.15 2.18 2jxaA9 MET 92 HB3 0.01 -0.05 -0.10 -0.04 2.03 1.85 2jxaA9 MET 92 HG2 0.28 0.19 0.02 -0.04 2.63 3.08 2jxaA9 MET 92 HG3 0.19 -0.05 -0.13 -0.04 2.56 2.53 2jxaA9 MET 92 HE3 0.08 -0.01 -0.18 -0.04 2.10 1.95 2jxaA9 SER 93 H -0.30 0.47 -0.37 -0.55 8.46 7.70 2jxaA9 SER 93 HA -0.23 -0.06 0.41 -0.75 4.49 3.85 2jxaA9 SER 93 HB2 -0.35 0.06 0.17 -0.04 3.95 3.79 2jxaA9 SER 93 HB3 -0.30 -0.03 0.03 -0.04 3.93 3.58 2jxaA9 GLN 94 H -0.14 0.58 -0.12 -0.55 8.47 8.24 2jxaA9 GLN 94 HA -0.06 0.04 0.44 -0.75 4.36 4.03 2jxaA9 GLN 94 HB2 -0.08 0.09 0.13 -0.04 2.15 2.25 2jxaA9 GLN 94 HB3 -0.05 -0.05 0.04 -0.04 2.02 1.91 2jxaA9 GLN 94 HG2 -0.04 -0.06 0.04 -0.04 2.40 2.29 2jxaA9 GLN 94 HG3 -0.08 0.16 0.15 -0.04 2.39 2.57 2jxaA9 GLN 94 HE21 -0.02 -0.03 -0.00 -0.04 6.97 6.88 2jxaA9 GLN 94 HE22 -0.02 -0.05 -0.03 -0.04 7.69 7.54 2jxaA9 ARG 95 H -0.09 0.36 -0.29 -0.55 8.46 7.89 2jxaA9 ARG 95 HA -0.06 0.05 0.48 -0.75 4.34 4.06 2jxaA9 ARG 95 HB2 -0.07 -0.00 0.06 -0.04 1.90 1.85 2jxaA9 ARG 95 HB3 -0.06 -0.08 -0.06 -0.04 1.80 1.55 2jxaA9 ARG 95 HG2 -0.08 -0.05 -0.01 -0.04 1.67 1.50 2jxaA9 ARG 95 HG3 -0.09 0.18 0.07 -0.04 1.67 1.78 2jxaA9 ARG 95 HD2 -0.11 -0.04 -0.18 -0.04 3.22 2.85 2jxaA9 ARG 95 HD3 -0.09 -0.05 -0.06 -0.04 3.22 2.98 2jxaA9 CYS 96 H -0.09 0.53 -0.15 -0.55 8.50 8.24 2jxaA9 CYS 96 HA -0.09 0.17 0.79 -0.75 4.58 4.70 2jxaA9 CYS 96 HB2 -0.14 0.05 -0.07 -0.04 2.97 2.76 2jxaA9 CYS 96 HB3 -0.22 -0.09 -0.13 -0.04 2.97 2.49 2jxaA9 ASN 97 H -0.08 0.43 0.03 -0.55 8.53 8.36 2jxaA9 ASN 97 HA -0.03 0.10 0.55 -0.75 4.76 4.62 2jxaA9 ASN 97 HB2 -0.04 0.12 0.20 -0.04 2.88 3.12 2jxaA9 ASN 97 HB3 -0.01 -0.08 0.05 -0.04 2.79 2.71 2jxaA9 ASN 97 HD21 -0.05 -0.03 -0.06 -0.04 7.03 6.86 2jxaA9 ASN 97 HD22 -0.10 -0.06 0.05 -0.04 7.74 7.59 2jxaA9 ASN 98 H 0.02 0.36 0.26 -0.55 8.53 8.62 2jxaA9 ASN 98 HA 0.09 -0.02 0.28 -0.75 4.76 4.36 2jxaA9 ASN 98 HB2 0.04 0.29 -0.08 -0.04 2.88 3.08 2jxaA9 ASN 98 HB3 0.14 -0.07 0.18 -0.04 2.79 3.00 2jxaA9 ASN 98 HD22 0.07 -0.00 -0.03 -0.04 7.74 7.74 2jxaA9 ASN 98 HD21 0.04 -0.04 -0.03 -0.04 7.03 6.96 2jxaA9 ARG 99 H -0.03 0.54 -0.41 -0.55 8.46 8.00 2jxaA9 ARG 99 HA -0.09 0.13 0.98 -0.75 4.34 4.61 2jxaA9 ARG 99 HB2 -0.07 0.11 -0.05 -0.04 1.90 1.86 2jxaA9 ARG 99 HB3 -0.07 -0.04 0.09 -0.04 1.80 1.74 2jxaA9 ARG 99 HG2 -0.06 -0.08 -0.06 -0.04 1.67 1.43 2jxaA9 ARG 99 HG3 -0.04 0.19 -0.36 -0.04 1.67 1.42 2jxaA9 ARG 99 HD2 -0.05 0.31 0.06 -0.04 3.22 3.49 2jxaA9 ARG 99 HD3 -0.05 -0.11 0.07 -0.04 3.22 3.08 2jxaA9 THR 100 H -0.09 0.16 0.21 -0.55 8.28 8.01 2jxaA9 THR 100 HA -0.02 0.16 0.61 -0.75 4.39 4.39 2jxaA9 THR 100 HB -0.06 -0.06 0.12 -0.04 4.32 4.28 2jxaA9 THR 100 HG23 -0.01 -0.01 0.08 -0.04 1.22 1.23 2jxaA9 GLN 101 H -0.06 0.13 -0.02 -0.55 8.47 7.97 2jxaA9 GLN 101 HA -0.05 0.24 0.57 -0.75 4.36 4.37 2jxaA9 GLN 101 HB2 -0.01 0.05 0.13 -0.04 2.15 2.28 2jxaA9 GLN 101 HB3 -0.01 0.01 -0.09 -0.04 2.02 1.88 2jxaA9 GLN 101 HG2 -0.02 -0.01 -0.07 -0.04 2.40 2.26 2jxaA9 GLN 101 HG3 -0.04 -0.07 0.06 -0.04 2.39 2.30 2jxaA9 GLN 101 HE21 -0.01 0.05 -0.10 -0.04 6.97 6.88 2jxaA9 GLN 101 HE22 -0.01 -0.05 -0.15 -0.04 7.69 7.44 2jxaA9 CYS 102 H -0.04 0.37 0.25 -0.55 8.50 8.54 2jxaA9 CYS 102 HA -0.03 0.11 0.67 -0.75 4.58 4.57 2jxaA9 CYS 102 HB2 -0.04 -0.03 -0.19 -0.04 2.97 2.67 2jxaA9 CYS 102 HB3 -0.06 0.32 -0.07 -0.04 2.97 3.12 2jxaA9 VAL 103 H -0.01 0.23 0.13 -0.55 8.24 8.04 2jxaA9 VAL 103 HA 0.02 0.49 1.15 -0.75 4.13 5.04 2jxaA9 VAL 103 HB 0.00 -0.03 0.11 -0.04 2.12 2.17 2jxaA9 VAL 103 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.81 2jxaA9 VAL 103 HG23 0.01 -0.03 -0.25 -0.04 0.95 0.64 2jxaA9 VAL 104 H 0.06 0.51 0.25 -0.55 8.24 8.51 2jxaA9 VAL 104 HA 0.02 0.16 0.86 -0.75 4.13 4.42 2jxaA9 VAL 104 HB 0.14 -0.02 -0.14 -0.04 2.12 2.05 2jxaA9 VAL 104 HG13 0.02 0.01 -0.16 -0.04 0.97 0.81 2jxaA9 VAL 104 HG23 -0.01 0.06 -0.35 -0.04 0.95 0.62 2jxaA9 VAL 105 H 0.05 0.19 0.05 -0.55 8.24 7.98 2jxaA9 VAL 105 HA 0.11 0.09 0.28 -0.75 4.13 3.86 2jxaA9 VAL 105 HB 0.07 -0.04 -0.06 -0.04 2.12 2.05 2jxaA9 VAL 105 HG13 0.04 -0.00 -0.34 -0.04 0.97 0.63 2jxaA9 VAL 105 HG23 0.02 0.02 -0.05 -0.04 0.95 0.90 2jxaA9 ALA 106 H 0.16 0.71 0.01 -0.55 8.40 8.73 2jxaA9 ALA 106 HA 0.25 0.11 0.26 -0.75 4.34 4.20 2jxaA9 ALA 106 HB3 0.06 0.04 0.02 -0.04 1.41 1.49 2jxaA9 GLY 107 H 0.40 0.68 -0.92 -0.55 8.43 8.05 2jxaA9 GLY 107 HA2 0.37 0.17 0.33 -0.51 4.01 4.37 2jxaA9 GLY 107 HA3 0.20 -0.13 0.42 -0.51 4.01 3.99 2jxaA9 SER 108 H 0.09 0.09 0.09 -0.55 8.46 8.18 2jxaA9 SER 108 HA 0.03 0.08 0.33 -0.75 4.49 4.17 2jxaA9 SER 108 HB2 0.01 0.08 0.05 -0.04 3.95 4.05 2jxaA9 SER 108 HB3 0.02 0.02 -0.13 -0.04 3.93 3.79 2jxaA9 ASP 109 H -0.01 0.10 0.18 -0.55 8.40 8.11 2jxaA9 ASP 109 HA -0.04 0.12 0.37 -0.75 4.63 4.33 2jxaA9 ASP 109 HB2 -0.04 -0.03 0.09 -0.04 2.71 2.69 2jxaA9 ASP 109 HB3 -0.05 0.04 0.07 -0.04 2.70 2.72 2jxaA9 ALA 110 H -0.05 0.03 -0.45 -0.55 8.40 7.38 2jxaA9 ALA 110 HA -0.24 0.04 0.49 -0.75 4.34 3.87 2jxaA9 ALA 110 HB3 -0.21 -0.01 0.07 -0.04 1.41 1.21 2jxaA9 PHE 111 H -0.06 0.58 -0.29 -0.55 8.34 8.02 2jxaA9 PHE 111 HA -0.26 0.07 0.74 -0.75 4.62 4.42 2jxaA9 PHE 111 HB2 -0.45 -0.02 -0.01 -0.04 3.15 2.63 2jxaA9 PHE 111 HB3 -1.45 -0.06 -0.12 -0.04 3.06 1.39 2jxaA9 PHE 111 HD2 -0.13 -0.04 -0.03 -0.04 7.28 7.04 2jxaA9 PHE 111 HE2 0.04 -0.04 -0.15 -0.04 7.38 7.19 2jxaA9 PHE 111 HZ 0.04 -0.05 -0.15 -0.04 7.32 7.12 2jxaA9 PRO 112 HA -0.05 0.06 0.23 -0.51 4.44 4.18 2jxaA9 PRO 112 HB2 -0.02 0.01 -0.04 -0.04 2.28 2.18 2jxaA9 PRO 112 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 2jxaA9 PRO 112 HG2 0.00 -0.06 -0.00 -0.04 2.03 1.93 2jxaA9 PRO 112 HG3 -0.03 0.06 0.03 -0.04 2.03 2.05 2jxaA9 PRO 112 HD2 -0.01 0.05 0.09 -0.04 3.68 3.77 2jxaA9 PRO 112 HD3 -0.10 0.21 0.04 -0.04 3.65 3.76 2jxaA9 ASP 113 H 0.00 0.12 -0.01 -0.55 8.40 7.96 2jxaA9 ASP 113 HA 0.08 0.20 0.73 -0.75 4.63 4.88 2jxaA9 ASP 113 HB2 0.02 0.04 -0.15 -0.04 2.71 2.58 2jxaA9 ASP 113 HB3 0.03 -0.01 0.15 -0.04 2.70 2.83 2jxaA9 PRO 114 HA 0.05 0.09 0.55 -0.51 4.44 4.62 2jxaA9 PRO 114 HB2 0.04 0.04 -0.04 -0.04 2.28 2.28 2jxaA9 PRO 114 HB3 0.08 0.02 0.06 -0.04 2.02 2.14 2jxaA9 PRO 114 HG2 0.08 -0.01 -0.03 -0.04 2.03 2.03 2jxaA9 PRO 114 HG3 0.25 0.12 -0.12 -0.04 2.03 2.24 2jxaA9 PRO 114 HD2 0.22 0.12 0.02 -0.04 3.68 4.00 2jxaA9 PRO 114 HD3 0.14 0.14 -0.27 -0.04 3.65 3.62 2jxaA9 CYS 115 H 0.05 0.11 -0.11 -0.55 8.50 7.99 2jxaA9 CYS 115 HA 0.02 0.23 0.78 -0.75 4.58 4.86 2jxaA9 CYS 115 HB2 -0.01 0.05 0.02 -0.04 2.97 2.99 2jxaA9 CYS 115 HB3 -0.01 0.06 -0.06 -0.04 2.97 2.92 2jxaA9 PRO 116 HA 0.04 0.00 0.39 -0.51 4.44 4.37 2jxaA9 PRO 116 HB2 0.03 0.04 -0.03 -0.04 2.28 2.27 2jxaA9 PRO 116 HB3 0.03 0.00 0.07 -0.04 2.02 2.08 2jxaA9 PRO 116 HG2 0.02 0.05 0.01 -0.04 2.03 2.07 2jxaA9 PRO 116 HG3 0.03 0.03 -0.04 -0.04 2.03 2.02 2jxaA9 PRO 116 HD2 0.02 0.14 0.07 -0.04 3.68 3.87 2jxaA9 PRO 116 HD3 0.03 0.18 -0.43 -0.04 3.65 3.39 2jxaA9 GLY 117 H 0.04 0.11 0.19 -0.55 8.43 8.22 2jxaA9 GLY 117 HA2 0.05 -0.04 0.31 -0.51 4.01 3.82 2jxaA9 GLY 117 HA3 0.04 0.14 0.63 -0.51 4.01 4.31 2jxaA9 THR 118 H 0.04 0.12 0.03 -0.55 8.28 7.93 2jxaA9 THR 118 HA 0.07 0.11 0.94 -0.75 4.39 4.76 2jxaA9 THR 118 HB -0.02 0.06 -0.03 -0.04 4.32 4.29 2jxaA9 THR 118 HG23 -0.03 0.01 -0.26 -0.04 1.22 0.90 2jxaA9 TYR 119 H 0.15 1.12 0.38 -0.55 8.29 9.40 2jxaA9 TYR 119 HA -0.00 -0.02 0.79 -0.75 4.56 4.57 2jxaA9 TYR 119 HB2 0.03 -0.17 0.14 -0.04 3.06 3.02 2jxaA9 TYR 119 HB3 0.02 0.12 0.24 -0.04 2.98 3.33 2jxaA9 TYR 119 HD2 0.04 0.08 0.04 -0.04 7.15 7.27 2jxaA9 TYR 119 HE2 0.07 -0.03 -0.03 -0.04 6.85 6.82 2jxaA9 LYS 120 H -0.22 0.17 0.22 -0.55 8.42 8.04 2jxaA9 LYS 120 HA -0.42 0.17 0.41 -0.75 4.32 3.73 2jxaA9 LYS 120 HB2 -0.44 -0.04 0.15 -0.04 1.87 1.50 2jxaA9 LYS 120 HB3 -0.82 -0.13 0.30 -0.04 1.79 1.10 2jxaA9 LYS 120 HG2 -0.40 -0.11 -0.23 -0.04 1.46 0.69 2jxaA9 LYS 120 HG3 -0.20 0.12 -0.11 -0.04 1.46 1.22 2jxaA9 LYS 120 HD2 -0.53 -0.01 -0.09 -0.04 1.69 1.01 2jxaA9 LYS 120 HD3 -0.09 -0.10 -0.06 -0.04 1.68 1.39 2jxaA9 LYS 120 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 2jxaA9 LYS 120 HE3 0.21 -0.06 -0.05 -0.04 2.99 3.04 2jxaA9 TYR 121 H -0.78 0.40 0.46 -0.55 8.29 7.83 2jxaA9 TYR 121 HA -0.32 0.09 0.67 -0.75 4.56 4.25 2jxaA9 TYR 121 HB2 -0.16 -0.07 0.04 -0.04 3.06 2.83 2jxaA9 TYR 121 HB3 -0.20 0.19 -0.07 -0.04 2.98 2.85 2jxaA9 TYR 121 HD2 -0.14 0.12 -0.40 -0.04 7.15 6.70 2jxaA9 TYR 121 HE2 -0.09 0.00 -0.10 -0.04 6.85 6.63 2jxaA9 LEU 122 H 0.03 0.43 0.31 -0.55 8.37 8.60 2jxaA9 LEU 122 HA -0.07 0.37 1.16 -0.75 4.35 5.07 2jxaA9 LEU 122 HB2 -0.25 0.01 -0.07 -0.04 1.64 1.30 2jxaA9 LEU 122 HB3 -0.05 -0.02 0.13 -0.04 1.64 1.65 2jxaA9 LEU 122 HG 0.03 -0.01 -0.40 -0.04 1.64 1.22 2jxaA9 LEU 122 HD13 -0.06 -0.01 -0.13 -0.04 0.93 0.69 2jxaA9 LEU 122 HD23 -0.05 -0.00 -0.16 -0.04 0.89 0.63 2jxaA9 GLU 123 H 0.10 0.44 0.29 -0.55 8.60 8.89 2jxaA9 GLU 123 HA 0.05 0.31 1.12 -0.75 4.29 5.02 2jxaA9 GLU 123 HB2 0.06 -0.02 -0.07 -0.04 2.09 2.01 2jxaA9 GLU 123 HB3 0.11 -0.06 0.09 -0.04 1.99 2.09 2jxaA9 GLU 123 HG2 0.02 -0.02 -0.11 -0.04 2.34 2.19 2jxaA9 GLU 123 HG3 0.06 -0.00 -0.27 -0.04 2.34 2.09 2jxaA9 VAL 124 H 0.09 0.63 0.32 -0.55 8.24 8.73 2jxaA9 VAL 124 HA 0.16 0.24 1.16 -0.75 4.13 4.93 2jxaA9 VAL 124 HB 0.17 -0.01 0.05 -0.04 2.12 2.28 2jxaA9 VAL 124 HG13 0.18 0.01 -0.19 -0.04 0.97 0.94 2jxaA9 VAL 124 HG23 0.12 0.05 -0.37 -0.04 0.95 0.71 2jxaA9 GLN 125 H 0.17 0.82 0.39 -0.55 8.47 9.30 2jxaA9 GLN 125 HA 0.05 0.34 1.12 -0.75 4.36 5.12 2jxaA9 GLN 125 HB2 0.09 -0.08 0.22 -0.04 2.15 2.34 2jxaA9 GLN 125 HB3 0.04 0.04 0.06 -0.04 2.02 2.12 2jxaA9 GLN 125 HG2 0.02 0.05 -0.05 -0.04 2.40 2.38 2jxaA9 GLN 125 HG3 0.05 -0.05 -0.26 -0.04 2.39 2.09 2jxaA9 GLN 125 HE21 0.05 -0.03 -0.09 -0.04 6.97 6.86 2jxaA9 GLN 125 HE22 0.05 0.01 -0.04 -0.04 7.69 7.67 2jxaA9 TYR 126 H -0.20 0.67 0.35 -0.55 8.29 8.56 2jxaA9 TYR 126 HA 0.07 0.13 0.78 -0.75 4.56 4.79 2jxaA9 TYR 126 HB2 0.05 0.03 -0.42 -0.04 3.06 2.68 2jxaA9 TYR 126 HB3 0.06 -0.04 -0.44 -0.04 2.98 2.52 2jxaA9 TYR 126 HD2 0.04 0.07 -0.37 -0.04 7.15 6.85 2jxaA9 TYR 126 HE2 0.04 0.03 -0.25 -0.04 6.85 6.62 2jxaA9 ASP 127 H 0.24 0.47 0.29 -0.55 8.40 8.86 2jxaA9 ASP 127 HA -0.04 0.09 1.00 -0.75 4.63 4.93 2jxaA9 ASP 127 HB2 0.08 0.07 0.07 -0.04 2.71 2.89 2jxaA9 ASP 127 HB3 0.05 0.03 0.03 -0.04 2.70 2.77 2jxaA9 CYS 128 H 0.05 0.11 0.14 -0.55 8.50 8.25 2jxaA9 CYS 128 HA 0.15 0.41 0.85 -0.75 4.58 5.23 2jxaA9 CYS 128 HB2 0.06 -0.07 0.15 -0.04 2.97 3.07 2jxaA9 CYS 128 HB3 0.08 0.04 -0.09 -0.04 2.97 2.96 2jxaA9 VAL 129 H 0.09 0.61 0.23 -0.55 8.24 8.61 2jxaA9 VAL 129 HA 0.04 0.16 0.93 -0.75 4.13 4.52 2jxaA9 VAL 129 HB 0.04 0.02 0.09 -0.04 2.12 2.23 2jxaA9 VAL 129 HG13 0.05 -0.00 -0.20 -0.04 0.97 0.79 2jxaA9 VAL 129 HG23 0.06 0.09 -0.07 -0.04 0.95 1.00 2jxaA9 PRO 130 HA 0.07 0.01 0.20 -0.51 4.44 4.21 2jxaA9 PRO 130 HB2 0.02 0.07 -0.19 -0.04 2.28 2.15 2jxaA9 PRO 130 HB3 0.04 -0.01 -0.02 -0.04 2.02 1.98 2jxaA9 PRO 130 HG2 0.02 0.02 0.03 -0.04 2.03 2.06 2jxaA9 PRO 130 HG3 0.02 0.01 0.04 -0.04 2.03 2.06 2jxaA9 PRO 130 HD2 0.03 0.11 0.18 -0.04 3.68 3.95 2jxaA9 PRO 130 HD3 0.03 0.14 0.21 -0.04 3.65 3.99 2jxaA9 TYR 131 H 0.16 0.27 0.14 -0.55 8.29 8.31 2jxaA9 TYR 131 HA 0.01 0.11 0.50 -0.75 4.56 4.43 2jxaA9 TYR 131 HB2 0.01 0.17 0.11 -0.04 3.06 3.31 2jxaA9 TYR 131 HB3 0.00 -0.15 0.29 -0.04 2.98 3.07 2jxaA9 TYR 131 HD2 0.00 -0.01 0.05 -0.04 7.15 7.15 2jxaA9 TYR 131 HE2 -0.00 0.00 0.03 -0.04 6.85 6.83 2jxaA9 LYS 132 H 0.06 0.10 0.12 -0.55 8.42 8.15 2jxaA9 LYS 132 HA -0.32 0.12 0.73 -0.75 4.32 4.10 2jxaA9 LYS 132 HB2 -0.43 -0.01 0.06 -0.04 1.87 1.45 2jxaA9 LYS 132 HB3 -0.03 -0.05 0.10 -0.04 1.79 1.77 2jxaA9 LYS 132 HG2 -0.06 -0.06 -0.05 -0.04 1.46 1.24 2jxaA9 LYS 132 HG3 -0.07 0.28 -0.33 -0.04 1.46 1.29 2jxaA9 LYS 132 HD2 -0.15 -0.07 0.12 -0.04 1.69 1.54 2jxaA9 LYS 132 HD3 -0.24 -0.04 0.03 -0.04 1.68 1.39 2jxaA9 LYS 132 HE2 -0.06 -0.06 0.00 -0.04 2.99 2.83 2jxaA9 LYS 132 HE3 -0.06 0.14 0.02 -0.04 2.99 3.05 2jxaA9 VAL 133 H -0.10 0.14 0.14 -0.55 8.24 7.87 2jxaA9 VAL 133 HA -0.02 0.03 0.58 -0.75 4.13 3.96 2jxaA9 VAL 133 HB -0.03 0.06 0.02 -0.04 2.12 2.12 2jxaA9 VAL 133 HG13 -0.04 -0.01 0.05 -0.04 0.97 0.93 2jxaA9 VAL 133 HG23 -0.01 -0.02 -0.08 -0.04 0.95 0.80 2jxaA9 GLU 134 H -0.01 0.06 0.06 -0.55 8.60 8.17 2jxaA9 GLU 134 HA -0.00 0.04 0.19 -0.75 4.29 3.75 2jxaA9 GLU 134 HB2 -0.01 -0.03 -0.08 -0.04 2.09 1.93 2jxaA9 GLU 134 HB3 -0.01 0.17 -0.13 -0.04 1.99 1.98 2jxaA9 GLU 134 HG2 -0.01 0.02 0.06 -0.04 2.34 2.37 2jxaA9 GLU 134 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.31