============================================================================= 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 -4.286 -8.896 -1.652 -99.200 -91.000 TYR 16 0.840 -8.903 -5.853 -22.444 -99.200 -91.000 TYR 35 0.840 2.385 -10.419 -22.760 -99.200 -91.000 PHE 48 1.000 -11.092 -23.144 -32.194 -99.200 -91.000 TYR 56 0.840 5.506 -20.689 -18.587 -99.200 -91.000 PHE 61 1.000 11.799 -9.546 -12.411 -99.200 -91.000 PHE 83 1.000 4.397 -6.660 -21.011 -99.200 -91.000 TYR 91 0.840 -7.332 -12.771 -24.024 -99.200 -91.000 TYR 93 0.840 -1.634 -15.453 -17.996 -99.200 -91.000 TYR 98 0.840 3.154 -5.156 -6.339 -99.200 -91.000 TYR 103 0.840 11.691 7.133 -2.307 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jx9A1 GLY 29 HA2 -0.03 -0.09 0.11 -0.51 4.01 3.49 2jx9A1 GLY 29 HA3 -0.03 -0.06 0.14 -0.51 4.01 3.55 2jx9A1 LEU 30 H -0.06 0.01 0.06 -0.55 8.37 7.83 2jx9A1 LEU 30 HA -0.09 -0.04 0.37 -0.75 4.35 3.83 2jx9A1 LEU 30 HB2 -0.13 0.15 -0.36 -0.04 1.64 1.26 2jx9A1 LEU 30 HB3 -0.17 0.03 0.19 -0.04 1.64 1.66 2jx9A1 LEU 30 HG -0.06 -0.07 0.02 -0.04 1.64 1.49 2jx9A1 LEU 30 HD13 -0.05 -0.00 -0.04 -0.04 0.93 0.79 2jx9A1 LEU 30 HD23 -0.06 0.00 0.02 -0.04 0.89 0.81 2jx9A1 PRO 31 HA -0.16 0.07 0.28 -0.51 4.44 4.12 2jx9A1 PRO 31 HB2 -0.03 0.01 -0.02 -0.04 2.28 2.19 2jx9A1 PRO 31 HB3 -0.01 -0.03 0.10 -0.04 2.02 2.04 2jx9A1 PRO 31 HG2 -0.02 0.03 0.06 -0.04 2.03 2.05 2jx9A1 PRO 31 HG3 -0.02 0.06 0.05 -0.04 2.03 2.07 2jx9A1 PRO 31 HD2 -0.06 0.10 0.16 -0.04 3.68 3.83 2jx9A1 PRO 31 HD3 -0.06 0.02 0.09 -0.04 3.65 3.65 2jx9A1 PHE 32 H 0.10 0.08 0.13 -0.55 8.34 8.10 2jx9A1 PHE 32 HA -0.02 0.22 0.57 -0.75 4.62 4.64 2jx9A1 PHE 32 HB2 -0.04 -0.04 -0.00 -0.04 3.15 3.03 2jx9A1 PHE 32 HB3 -0.02 0.05 0.07 -0.04 3.06 3.11 2jx9A1 PHE 32 HD2 -0.03 -0.06 0.05 -0.04 7.28 7.20 2jx9A1 PHE 32 HE2 -0.01 -0.02 0.05 -0.04 7.38 7.36 2jx9A1 PHE 32 HZ -0.00 0.00 0.05 -0.04 7.32 7.34 2jx9A1 GLY 33 H 0.08 -0.03 -0.16 -0.55 8.43 7.78 2jx9A1 GLY 33 HA2 0.03 -0.02 0.24 -0.51 4.01 3.75 2jx9A1 GLY 33 HA3 0.04 0.19 0.48 -0.51 4.01 4.21 2jx9A1 LEU 34 H 0.11 -0.02 -0.39 -0.55 8.37 7.53 2jx9A1 LEU 34 HA 0.02 0.07 0.52 -0.75 4.35 4.20 2jx9A1 LEU 34 HB2 0.04 0.06 -0.34 -0.04 1.64 1.36 2jx9A1 LEU 34 HB3 -0.00 0.03 0.17 -0.04 1.64 1.80 2jx9A1 LEU 34 HG 0.00 -0.03 0.01 -0.04 1.64 1.58 2jx9A1 LEU 34 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 2jx9A1 LEU 34 HD23 0.01 0.02 0.08 -0.04 0.89 0.96 2jx9A1 MET 35 H 0.01 0.04 -0.01 -0.55 8.47 7.97 2jx9A1 MET 35 HA -0.05 -0.04 0.41 -0.75 4.52 4.09 2jx9A1 MET 35 HB2 -0.03 0.05 -0.51 -0.04 2.15 1.62 2jx9A1 MET 35 HB3 -0.07 0.12 -0.04 -0.04 2.03 2.00 2jx9A1 MET 35 HG2 -0.03 -0.00 -0.08 -0.04 2.63 2.48 2jx9A1 MET 35 HG3 -0.01 -0.05 -0.04 -0.04 2.56 2.42 2jx9A1 MET 35 HE3 0.01 -0.00 -0.06 -0.04 2.10 2.01 2jx9A1 ARG 36 H -0.25 0.41 0.36 -0.55 8.46 8.42 2jx9A1 ARG 36 HA -0.17 0.11 0.78 -0.75 4.34 4.30 2jx9A1 ARG 36 HB2 -1.15 0.18 0.17 -0.04 1.90 1.06 2jx9A1 ARG 36 HB3 -0.41 0.03 0.07 -0.04 1.80 1.46 2jx9A1 ARG 36 HG2 0.14 0.04 0.04 -0.04 1.67 1.86 2jx9A1 ARG 36 HG3 -0.06 -0.19 0.03 -0.04 1.67 1.41 2jx9A1 ARG 36 HD2 -0.15 -0.09 -0.04 -0.04 3.22 2.90 2jx9A1 ARG 36 HD3 0.03 0.14 -0.01 -0.04 3.22 3.33 2jx9A1 ARG 37 H -0.28 0.23 0.25 -0.55 8.46 8.10 2jx9A1 ARG 37 HA -0.01 0.29 0.95 -0.75 4.34 4.81 2jx9A1 ARG 37 HB2 -0.11 0.05 -0.16 -0.04 1.90 1.64 2jx9A1 ARG 37 HB3 -0.19 -0.01 0.02 -0.04 1.80 1.58 2jx9A1 ARG 37 HG2 -0.05 -0.03 -0.41 -0.04 1.67 1.13 2jx9A1 ARG 37 HG3 0.01 0.05 -0.11 -0.04 1.67 1.57 2jx9A1 ARG 37 HD2 -0.03 -0.06 -0.15 -0.04 3.22 2.94 2jx9A1 ARG 37 HD3 -0.05 0.01 -0.12 -0.04 3.22 3.02 2jx9A1 GLU 38 H 0.10 0.60 0.35 -0.55 8.60 9.10 2jx9A1 GLU 38 HA 0.02 0.18 1.02 -0.75 4.29 4.76 2jx9A1 GLU 38 HB2 0.14 -0.04 0.04 -0.04 2.09 2.19 2jx9A1 GLU 38 HB3 0.08 0.01 0.03 -0.04 1.99 2.07 2jx9A1 GLU 38 HG2 0.24 -0.13 -0.33 -0.04 2.34 2.09 2jx9A1 GLU 38 HG3 0.16 0.18 0.04 -0.04 2.34 2.68 2jx9A1 LEU 39 H 0.01 0.27 0.25 -0.55 8.37 8.35 2jx9A1 LEU 39 HA 0.03 0.45 1.09 -0.75 4.35 5.17 2jx9A1 LEU 39 HB2 -0.07 -0.03 -0.17 -0.04 1.64 1.33 2jx9A1 LEU 39 HB3 -0.08 -0.02 0.02 -0.04 1.64 1.51 2jx9A1 LEU 39 HG -0.07 0.17 -0.05 -0.04 1.64 1.65 2jx9A1 LEU 39 HD13 -0.39 -0.02 -0.11 -0.04 0.93 0.37 2jx9A1 LEU 39 HD23 -0.18 -0.02 -0.20 -0.04 0.89 0.46 2jx9A1 ALA 40 H 0.08 0.44 0.31 -0.55 8.40 8.69 2jx9A1 ALA 40 HA 0.04 0.12 0.87 -0.75 4.34 4.61 2jx9A1 ALA 40 HB3 0.10 0.02 -0.11 -0.04 1.41 1.39 2jx9A1 CYS 41 H 0.04 0.12 0.14 -0.55 8.50 8.25 2jx9A1 CYS 41 HA 0.28 0.10 0.54 -0.75 4.58 4.75 2jx9A1 CYS 41 HB2 -0.13 -0.02 0.10 -0.04 2.97 2.88 2jx9A1 CYS 41 HB3 0.33 0.12 0.07 -0.04 2.97 3.45 2jx9A1 GLU 42 H 0.38 0.44 0.26 -0.55 8.60 9.14 2jx9A1 GLU 42 HA 0.20 0.25 0.41 -0.75 4.29 4.39 2jx9A1 GLU 42 HB2 -0.03 -0.09 -0.30 -0.04 2.09 1.63 2jx9A1 GLU 42 HB3 -0.45 -0.03 0.10 -0.04 1.99 1.57 2jx9A1 GLU 42 HG2 -0.05 -0.03 -0.26 -0.04 2.34 1.96 2jx9A1 GLU 42 HG3 0.19 0.14 0.14 -0.04 2.34 2.77 2jx9A1 GLY 43 H 0.11 0.36 -0.09 -0.55 8.43 8.27 2jx9A1 GLY 43 HA2 -0.04 -0.16 0.26 -0.51 4.01 3.56 2jx9A1 GLY 43 HA3 -0.12 0.15 0.64 -0.51 4.01 4.16 2jx9A1 TYR 44 H 0.39 0.56 -0.22 -0.55 8.29 8.46 2jx9A1 TYR 44 HA 0.05 0.16 0.86 -0.75 4.56 4.87 2jx9A1 TYR 44 HB2 0.08 0.04 0.03 -0.04 3.06 3.16 2jx9A1 TYR 44 HB3 0.05 0.02 0.09 -0.04 2.98 3.10 2jx9A1 TYR 44 HD2 0.08 0.14 -0.22 -0.04 7.15 7.11 2jx9A1 TYR 44 HE2 0.12 0.03 -0.05 -0.04 6.85 6.91 2jx9A1 PRO 45 HA 0.09 0.02 0.61 -0.51 4.44 4.65 2jx9A1 PRO 45 HB2 0.06 0.08 -0.09 -0.04 2.28 2.28 2jx9A1 PRO 45 HB3 0.05 -0.03 -0.04 -0.04 2.02 1.95 2jx9A1 PRO 45 HG2 0.08 0.04 0.01 -0.04 2.03 2.12 2jx9A1 PRO 45 HG3 0.05 0.03 0.02 -0.04 2.03 2.09 2jx9A1 PRO 45 HD2 0.19 0.10 0.20 -0.04 3.68 4.13 2jx9A1 PRO 45 HD3 0.06 0.15 0.19 -0.04 3.65 4.01 2jx9A1 ILE 46 H 0.08 0.61 0.35 -0.55 8.25 8.74 2jx9A1 ILE 46 HA 0.08 0.19 0.88 -0.75 4.18 4.57 2jx9A1 ILE 46 HB 0.10 0.01 -0.10 -0.04 1.89 1.86 2jx9A1 ILE 46 HG12 0.07 0.05 -0.19 -0.04 1.49 1.37 2jx9A1 ILE 46 HG13 0.07 0.03 -0.09 -0.04 1.21 1.17 2jx9A1 ILE 46 HG23 0.09 0.04 -0.09 -0.04 0.93 0.93 2jx9A1 ILE 46 HD13 0.08 -0.01 -0.27 -0.04 0.88 0.64 2jx9A1 GLU 47 H 0.06 0.19 0.13 -0.55 8.60 8.43 2jx9A1 GLU 47 HA 0.02 0.29 1.07 -0.75 4.29 4.92 2jx9A1 GLU 47 HB2 0.04 -0.01 -0.14 -0.04 2.09 1.94 2jx9A1 GLU 47 HB3 0.05 -0.01 0.05 -0.04 1.99 2.03 2jx9A1 GLU 47 HG2 0.03 0.04 -0.37 -0.04 2.34 2.00 2jx9A1 GLU 47 HG3 0.02 0.02 -0.04 -0.04 2.34 2.29 2jx9A1 LEU 48 H -0.01 0.56 0.29 -0.55 8.37 8.67 2jx9A1 LEU 48 HA 0.06 0.16 0.90 -0.75 4.35 4.72 2jx9A1 LEU 48 HB2 -0.16 -0.02 0.01 -0.04 1.64 1.42 2jx9A1 LEU 48 HB3 -0.40 0.00 -0.09 -0.04 1.64 1.12 2jx9A1 LEU 48 HG -0.03 -0.02 -0.36 -0.04 1.64 1.19 2jx9A1 LEU 48 HD13 -0.15 -0.00 -0.22 -0.04 0.93 0.51 2jx9A1 LEU 48 HD23 0.09 0.03 -0.26 -0.04 0.89 0.71 2jx9A1 ARG 49 H 0.14 0.22 0.11 -0.55 8.46 8.38 2jx9A1 ARG 49 HA 0.02 0.30 0.95 -0.75 4.34 4.86 2jx9A1 ARG 49 HB2 0.07 -0.03 -0.03 -0.04 1.90 1.87 2jx9A1 ARG 49 HB3 0.04 0.08 -0.04 -0.04 1.80 1.84 2jx9A1 ARG 49 HG2 0.02 0.09 -0.04 -0.04 1.67 1.70 2jx9A1 ARG 49 HG3 0.04 -0.12 -0.57 -0.04 1.67 0.97 2jx9A1 ARG 49 HD2 0.04 -0.00 -0.11 -0.04 3.22 3.11 2jx9A1 ARG 49 HD3 0.02 0.02 -0.07 -0.04 3.22 3.15 2jx9A1 CYS 50 H 0.05 0.77 0.29 -0.55 8.50 9.07 2jx9A1 CYS 50 HA 0.15 0.09 0.77 -0.75 4.58 4.84 2jx9A1 CYS 50 HB2 0.06 0.15 -0.02 -0.04 2.97 3.12 2jx9A1 CYS 50 HB3 0.09 -0.03 -0.33 -0.04 2.97 2.66 2jx9A1 PRO 51 HA 0.03 0.11 0.41 -0.51 4.44 4.49 2jx9A1 PRO 51 HB2 0.02 -0.04 -0.06 -0.04 2.28 2.16 2jx9A1 PRO 51 HB3 0.02 0.10 0.07 -0.04 2.02 2.17 2jx9A1 PRO 51 HG2 0.04 -0.03 0.00 -0.04 2.03 2.01 2jx9A1 PRO 51 HG3 0.03 0.04 0.03 -0.04 2.03 2.08 2jx9A1 PRO 51 HD2 0.09 0.02 0.13 -0.04 3.68 3.87 2jx9A1 PRO 51 HD3 0.09 0.23 0.17 -0.04 3.65 4.10 2jx9A1 GLY 52 H 0.02 0.11 0.15 -0.55 8.43 8.15 2jx9A1 GLY 52 HA2 0.02 0.04 0.34 -0.51 4.01 3.90 2jx9A1 GLY 52 HA3 0.02 -0.07 0.39 -0.51 4.01 3.83 2jx9A1 SER 53 H 0.03 0.05 0.15 -0.55 8.46 8.14 2jx9A1 SER 53 HA 0.02 0.25 0.74 -0.75 4.49 4.74 2jx9A1 SER 53 HB2 0.06 0.02 0.19 -0.04 3.95 4.18 2jx9A1 SER 53 HB3 0.03 -0.00 0.05 -0.04 3.93 3.97 2jx9A1 ASP 54 H 0.05 0.48 -0.34 -0.55 8.40 8.04 2jx9A1 ASP 54 HA 0.09 0.01 0.32 -0.75 4.63 4.29 2jx9A1 ASP 54 HB2 0.07 0.13 -0.19 -0.04 2.71 2.67 2jx9A1 ASP 54 HB3 0.08 -0.10 -0.39 -0.04 2.70 2.25 2jx9A1 VAL 55 H 0.10 0.81 0.26 -0.55 8.24 8.85 2jx9A1 VAL 55 HA 0.04 0.20 0.57 -0.75 4.13 4.19 2jx9A1 VAL 55 HB 0.08 -0.10 -0.34 -0.04 2.12 1.72 2jx9A1 VAL 55 HG13 0.14 0.07 -0.34 -0.04 0.97 0.80 2jx9A1 VAL 55 HG23 0.14 -0.04 -0.08 -0.04 0.95 0.92 2jx9A1 ILE 56 H 0.01 1.05 0.20 -0.55 8.25 8.96 2jx9A1 ILE 56 HA 0.14 0.01 0.39 -0.75 4.18 3.96 2jx9A1 ILE 56 HB -0.11 0.33 0.08 -0.04 1.89 2.15 2jx9A1 ILE 56 HG12 -0.16 -0.10 -0.28 -0.04 1.49 0.91 2jx9A1 ILE 56 HG13 -0.03 0.14 -0.10 -0.04 1.21 1.18 2jx9A1 ILE 56 HG23 -0.46 -0.08 -0.33 -0.04 0.93 0.02 2jx9A1 ILE 56 HD13 -0.20 -0.07 -0.46 -0.04 0.88 0.10 2jx9A1 MET 57 H 0.26 0.35 0.16 -0.55 8.47 8.68 2jx9A1 MET 57 HA 0.07 0.10 0.94 -0.75 4.52 4.88 2jx9A1 MET 57 HB2 0.09 0.02 0.06 -0.04 2.15 2.27 2jx9A1 MET 57 HB3 0.11 0.09 -0.08 -0.04 2.03 2.10 2jx9A1 MET 57 HG2 0.17 -0.08 0.34 -0.04 2.63 3.01 2jx9A1 MET 57 HG3 0.13 0.01 0.00 -0.04 2.56 2.66 2jx9A1 MET 57 HE3 0.07 0.02 -0.04 -0.04 2.10 2.10 2jx9A1 VAL 58 H 0.04 0.19 -0.06 -0.55 8.24 7.86 2jx9A1 VAL 58 HA 0.22 0.02 0.40 -0.75 4.13 4.03 2jx9A1 VAL 58 HB -0.10 -0.00 0.05 -0.04 2.12 2.02 2jx9A1 VAL 58 HG13 0.04 0.01 -0.22 -0.04 0.97 0.76 2jx9A1 VAL 58 HG23 -0.07 0.01 -0.31 -0.04 0.95 0.54 2jx9A1 GLU 59 H 0.28 0.49 0.51 -0.55 8.60 9.34 2jx9A1 GLU 59 HA 0.21 0.14 0.81 -0.75 4.29 4.70 2jx9A1 GLU 59 HB2 0.12 0.04 0.11 -0.04 2.09 2.32 2jx9A1 GLU 59 HB3 0.06 -0.04 0.02 -0.04 1.99 1.99 2jx9A1 GLU 59 HG2 0.15 0.12 0.10 -0.04 2.34 2.67 2jx9A1 GLU 59 HG3 0.08 -0.07 -0.02 -0.04 2.34 2.28 2jx9A1 ASN 60 H 0.22 0.49 0.36 -0.55 8.53 9.05 2jx9A1 ASN 60 HA -0.20 0.14 0.71 -0.75 4.76 4.66 2jx9A1 ASN 60 HB2 0.03 -0.04 -0.00 -0.04 2.88 2.83 2jx9A1 ASN 60 HB3 -0.05 -0.01 0.08 -0.04 2.79 2.77 2jx9A1 ASN 60 HD21 0.01 -0.02 -0.13 -0.04 7.03 6.85 2jx9A1 ASN 60 HD22 -0.02 0.03 -0.16 -0.04 7.74 7.55 2jx9A1 ALA 61 H 0.19 0.27 0.22 -0.55 8.40 8.54 2jx9A1 ALA 61 HA 0.18 0.25 0.68 -0.75 4.34 4.70 2jx9A1 ALA 61 HB3 0.26 0.01 -0.06 -0.04 1.41 1.58 2jx9A1 ASN 62 H 0.17 0.57 0.33 -0.55 8.53 9.05 2jx9A1 ASN 62 HA 0.18 0.15 0.76 -0.75 4.76 5.09 2jx9A1 ASN 62 HB2 0.18 0.05 -0.20 -0.04 2.88 2.87 2jx9A1 ASN 62 HB3 0.17 0.01 -0.04 -0.04 2.79 2.89 2jx9A1 ASN 62 HD21 -0.07 -0.01 -0.70 -0.04 7.03 6.20 2jx9A1 ASN 62 HD22 -0.09 0.09 -0.24 -0.04 7.74 7.45 2jx9A1 TYR 63 H 0.14 0.19 0.20 -0.55 8.29 8.28 2jx9A1 TYR 63 HA -0.21 0.35 1.17 -0.75 4.56 5.11 2jx9A1 TYR 63 HB2 -0.43 -0.02 -0.00 -0.04 3.06 2.56 2jx9A1 TYR 63 HB3 -0.08 -0.08 0.16 -0.04 2.98 2.94 2jx9A1 TYR 63 HD2 -0.25 -0.05 -0.14 -0.04 7.15 6.68 2jx9A1 TYR 63 HE2 -0.11 0.13 -0.14 -0.04 6.85 6.69 2jx9A1 GLY 64 H -0.70 0.72 0.31 -0.55 8.43 8.21 2jx9A1 GLY 64 HA2 -0.67 0.02 0.26 -0.51 4.01 3.10 2jx9A1 GLY 64 HA3 -0.49 0.17 0.39 -0.51 4.01 3.57 2jx9A1 ARG 65 H -0.53 0.37 0.12 -0.55 8.46 7.86 2jx9A1 ARG 65 HA -0.90 0.03 0.71 -0.75 4.34 3.43 2jx9A1 ARG 65 HB2 -0.26 0.17 -0.08 -0.04 1.90 1.69 2jx9A1 ARG 65 HB3 -0.22 -0.05 0.00 -0.04 1.80 1.49 2jx9A1 ARG 65 HG2 -0.06 0.15 -0.04 -0.04 1.67 1.68 2jx9A1 ARG 65 HG3 0.06 -0.23 0.10 -0.04 1.67 1.57 2jx9A1 ARG 65 HD2 0.01 -0.02 0.07 -0.04 3.22 3.23 2jx9A1 ARG 65 HD3 0.04 -0.05 0.06 -0.04 3.22 3.22 2jx9A1 THR 66 H 0.19 0.13 0.10 -0.55 8.28 8.15 2jx9A1 THR 66 HA -0.10 0.41 0.67 -0.75 4.39 4.61 2jx9A1 THR 66 HB 0.11 0.04 0.11 -0.04 4.32 4.54 2jx9A1 THR 66 HG23 -0.38 -0.03 -0.29 -0.04 1.22 0.47 2jx9A1 ASP 67 H 0.19 0.14 0.14 -0.55 8.40 8.32 2jx9A1 ASP 67 HA 0.03 0.19 0.75 -0.75 4.63 4.85 2jx9A1 ASP 67 HB2 0.03 0.09 -0.21 -0.04 2.71 2.58 2jx9A1 ASP 67 HB3 0.00 -0.00 -0.03 -0.04 2.70 2.63 2jx9A1 ASP 68 H -0.00 0.14 0.14 -0.55 8.40 8.12 2jx9A1 ASP 68 HA 0.00 0.34 0.91 -0.75 4.63 5.14 2jx9A1 ASP 68 HB2 -0.02 0.02 0.14 -0.04 2.71 2.80 2jx9A1 ASP 68 HB3 -0.01 0.15 -0.03 -0.04 2.70 2.77 2jx9A1 LYS 69 H -0.02 -0.02 -0.07 -0.55 8.42 7.75 2jx9A1 LYS 69 HA -0.05 0.22 0.74 -0.75 4.32 4.48 2jx9A1 LYS 69 HB2 -0.04 -0.02 0.01 -0.04 1.87 1.78 2jx9A1 LYS 69 HB3 -0.04 0.02 0.12 -0.04 1.79 1.85 2jx9A1 LYS 69 HG2 -0.03 0.08 -0.08 -0.04 1.46 1.39 2jx9A1 LYS 69 HG3 -0.03 -0.11 -0.09 -0.04 1.46 1.19 2jx9A1 LYS 69 HD2 -0.03 -0.00 -0.00 -0.04 1.69 1.62 2jx9A1 LYS 69 HD3 -0.03 0.01 0.00 -0.04 1.68 1.63 2jx9A1 LYS 69 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 2jx9A1 LYS 69 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2jx9A1 ILE 70 H -0.05 0.14 -0.37 -0.55 8.25 7.42 2jx9A1 ILE 70 HA -0.11 0.14 0.84 -0.75 4.18 4.29 2jx9A1 ILE 70 HB -0.20 0.07 -0.04 -0.04 1.89 1.68 2jx9A1 ILE 70 HG12 -0.12 -0.19 -0.30 -0.04 1.49 0.84 2jx9A1 ILE 70 HG13 -0.27 0.01 -0.12 -0.04 1.21 0.80 2jx9A1 ILE 70 HG23 -0.26 0.00 -0.15 -0.04 0.93 0.48 2jx9A1 ILE 70 HD13 -0.13 0.05 -0.13 -0.04 0.88 0.63 2jx9A1 CYS 71 H -0.12 0.11 0.05 -0.55 8.50 8.00 2jx9A1 CYS 71 HA -0.17 -0.01 0.32 -0.75 4.58 3.98 2jx9A1 CYS 71 HB2 -0.12 0.29 -0.08 -0.04 2.97 3.02 2jx9A1 CYS 71 HB3 -0.33 0.01 0.11 -0.04 2.97 2.72 2jx9A1 ASP 72 H -0.14 0.01 -0.08 -0.55 8.40 7.65 2jx9A1 ASP 72 HA -0.13 0.08 0.23 -0.75 4.63 4.06 2jx9A1 ASP 72 HB2 -0.08 0.00 0.03 -0.04 2.71 2.62 2jx9A1 ASP 72 HB3 -0.09 -0.05 0.09 -0.04 2.70 2.62 2jx9A1 ALA 73 H -0.15 0.18 0.14 -0.55 8.40 8.03 2jx9A1 ALA 73 HA -0.07 0.12 0.68 -0.75 4.34 4.31 2jx9A1 ALA 73 HB3 -0.24 -0.02 0.06 -0.04 1.41 1.17 2jx9A1 ASP 74 H 0.09 0.12 0.13 -0.55 8.40 8.20 2jx9A1 ASP 74 HA 0.08 0.15 0.47 -0.75 4.63 4.58 2jx9A1 ASP 74 HB2 0.21 -0.09 0.09 -0.04 2.71 2.87 2jx9A1 ASP 74 HB3 0.11 0.07 0.14 -0.04 2.70 2.99 2jx9A1 PRO 75 HA -0.04 0.17 0.36 -0.51 4.44 4.42 2jx9A1 PRO 75 HB2 -0.30 0.04 -0.02 -0.04 2.28 1.96 2jx9A1 PRO 75 HB3 -0.10 0.09 0.12 -0.04 2.02 2.09 2jx9A1 PRO 75 HG2 0.03 -0.00 0.12 -0.04 2.03 2.13 2jx9A1 PRO 75 HG3 -0.01 0.08 0.11 -0.04 2.03 2.17 2jx9A1 PRO 75 HD2 0.16 0.05 0.28 -0.04 3.68 4.12 2jx9A1 PRO 75 HD3 0.04 0.26 0.25 -0.04 3.65 4.16 2jx9A1 PHE 76 H 0.31 0.11 -0.20 -0.55 8.34 8.00 2jx9A1 PHE 76 HA 0.01 0.09 0.41 -0.75 4.62 4.38 2jx9A1 PHE 76 HB2 0.02 -0.04 0.06 -0.04 3.15 3.14 2jx9A1 PHE 76 HB3 0.01 0.08 0.04 -0.04 3.06 3.16 2jx9A1 PHE 76 HD2 0.01 -0.02 0.05 -0.04 7.28 7.29 2jx9A1 PHE 76 HE2 0.00 0.01 0.02 -0.04 7.38 7.37 2jx9A1 PHE 76 HZ 0.00 0.01 0.01 -0.04 7.32 7.30 2jx9A1 GLN 77 H 0.17 0.15 -0.34 -0.55 8.47 7.91 2jx9A1 GLN 77 HA 0.10 0.33 0.80 -0.75 4.36 4.83 2jx9A1 GLN 77 HB2 0.17 0.11 0.08 -0.04 2.15 2.48 2jx9A1 GLN 77 HB3 0.17 -0.18 0.11 -0.04 2.02 2.08 2jx9A1 GLN 77 HG2 0.10 0.26 -0.09 -0.04 2.40 2.62 2jx9A1 GLN 77 HG3 0.15 -0.13 -0.01 -0.04 2.39 2.36 2jx9A1 GLN 77 HE21 0.07 0.00 -0.04 -0.04 6.97 6.97 2jx9A1 GLN 77 HE22 0.06 0.01 -0.05 -0.04 7.69 7.67 2jx9A1 MET 78 H 0.05 0.19 -0.33 -0.55 8.47 7.83 2jx9A1 MET 78 HA 0.03 0.23 0.72 -0.75 4.52 4.76 2jx9A1 MET 78 HB2 -0.02 -0.04 0.04 -0.04 2.15 2.09 2jx9A1 MET 78 HB3 -0.02 -0.01 0.14 -0.04 2.03 2.10 2jx9A1 MET 78 HG2 -0.01 0.14 -0.04 -0.04 2.63 2.68 2jx9A1 MET 78 HG3 0.00 0.00 -0.20 -0.04 2.56 2.32 2jx9A1 MET 78 HE3 -0.07 0.07 -0.22 -0.04 2.10 1.83 2jx9A1 GLU 79 H -0.00 0.16 -0.37 -0.55 8.60 7.84 2jx9A1 GLU 79 HA -0.05 0.01 0.40 -0.75 4.29 3.90 2jx9A1 GLU 79 HB2 -0.02 0.12 0.12 -0.04 2.09 2.27 2jx9A1 GLU 79 HB3 -0.04 -0.07 -0.05 -0.04 1.99 1.79 2jx9A1 GLU 79 HG2 -0.12 -0.05 0.01 -0.04 2.34 2.13 2jx9A1 GLU 79 HG3 -0.16 0.29 0.01 -0.04 2.34 2.44 2jx9A1 ASN 80 H -0.00 0.16 -0.22 -0.55 8.53 7.92 2jx9A1 ASN 80 HA -0.02 0.01 0.50 -0.75 4.76 4.50 2jx9A1 ASN 80 HB2 -0.01 0.01 0.03 -0.04 2.88 2.86 2jx9A1 ASN 80 HB3 -0.03 0.06 0.04 -0.04 2.79 2.82 2jx9A1 ASN 80 HD21 -0.08 0.00 -0.20 -0.04 7.03 6.72 2jx9A1 ASN 80 HD22 -0.05 0.32 -0.14 -0.04 7.74 7.83 2jx9A1 VAL 81 H -0.02 0.18 0.07 -0.55 8.24 7.93 2jx9A1 VAL 81 HA -0.04 0.18 0.40 -0.75 4.13 3.91 2jx9A1 VAL 81 HB 0.01 0.00 -0.28 -0.04 2.12 1.81 2jx9A1 VAL 81 HG13 -0.01 0.02 -0.33 -0.04 0.97 0.61 2jx9A1 VAL 81 HG23 0.00 -0.02 -0.03 -0.04 0.95 0.87 2jx9A1 GLN 82 H -0.07 0.08 -0.53 -0.55 8.47 7.41 2jx9A1 GLN 82 HA -0.09 0.13 0.80 -0.75 4.36 4.45 2jx9A1 GLN 82 HB2 0.01 -0.04 0.10 -0.04 2.15 2.18 2jx9A1 GLN 82 HB3 0.09 -0.02 0.07 -0.04 2.02 2.12 2jx9A1 GLN 82 HG2 0.02 -0.09 -0.73 -0.04 2.40 1.56 2jx9A1 GLN 82 HG3 0.05 -0.04 -0.08 -0.04 2.39 2.28 2jx9A1 GLN 82 HE21 0.06 0.03 0.04 -0.04 6.97 7.05 2jx9A1 GLN 82 HE22 0.14 -0.10 0.09 -0.04 7.69 7.78 2jx9A1 CYS 83 H -0.57 0.45 0.00 -0.55 8.50 7.83 2jx9A1 CYS 83 HA -0.14 0.15 0.76 -0.75 4.58 4.60 2jx9A1 CYS 83 HB2 -0.17 0.11 -0.15 -0.04 2.97 2.72 2jx9A1 CYS 83 HB3 -0.33 -0.24 0.13 -0.04 2.97 2.49 2jx9A1 TYR 84 H 0.04 0.26 0.15 -0.55 8.29 8.18 2jx9A1 TYR 84 HA -0.05 0.16 0.82 -0.75 4.56 4.73 2jx9A1 TYR 84 HB2 -0.01 0.02 0.00 -0.04 3.06 3.04 2jx9A1 TYR 84 HB3 0.00 -0.05 -0.01 -0.04 2.98 2.88 2jx9A1 TYR 84 HD2 -0.01 -0.01 -0.14 -0.04 7.15 6.96 2jx9A1 TYR 84 HE2 0.01 0.02 -0.10 -0.04 6.85 6.73 2jx9A1 LEU 85 H 0.15 0.09 0.03 -0.55 8.37 8.10 2jx9A1 LEU 85 HA 0.11 0.20 0.82 -0.75 4.35 4.72 2jx9A1 LEU 85 HB2 0.09 0.19 -0.07 -0.04 1.64 1.81 2jx9A1 LEU 85 HB3 0.17 -0.13 0.30 -0.04 1.64 1.94 2jx9A1 LEU 85 HG 0.18 -0.33 -0.09 -0.04 1.64 1.36 2jx9A1 LEU 85 HD13 0.11 0.02 0.06 -0.04 0.93 1.07 2jx9A1 LEU 85 HD23 0.30 0.03 -0.06 -0.04 0.89 1.11 2jx9A1 PRO 86 HA 0.12 0.13 0.46 -0.51 4.44 4.64 2jx9A1 PRO 86 HB2 0.08 0.01 0.10 -0.04 2.28 2.42 2jx9A1 PRO 86 HB3 0.06 0.08 0.11 -0.04 2.02 2.24 2jx9A1 PRO 86 HG2 0.05 0.09 0.08 -0.04 2.03 2.21 2jx9A1 PRO 86 HG3 0.05 0.07 0.07 -0.04 2.03 2.18 2jx9A1 PRO 86 HD2 0.09 0.14 0.19 -0.04 3.68 4.06 2jx9A1 PRO 86 HD3 0.11 0.16 -0.08 -0.04 3.65 3.81 2jx9A1 ASP 87 H 0.11 0.18 -0.09 -0.55 8.40 8.06 2jx9A1 ASP 87 HA 0.12 0.05 0.40 -0.75 4.63 4.45 2jx9A1 ASP 87 HB2 0.11 0.03 0.01 -0.04 2.71 2.82 2jx9A1 ASP 87 HB3 0.07 0.04 0.06 -0.04 2.70 2.83 2jx9A1 ALA 88 H 0.20 0.34 -0.59 -0.55 8.40 7.80 2jx9A1 ALA 88 HA 0.36 0.07 0.32 -0.75 4.34 4.34 2jx9A1 ALA 88 HB3 0.25 0.07 0.05 -0.04 1.41 1.74 2jx9A1 PHE 89 H 0.30 0.56 -0.27 -0.55 8.34 8.38 2jx9A1 PHE 89 HA 0.10 -0.01 0.33 -0.75 4.62 4.29 2jx9A1 PHE 89 HB2 0.08 0.10 0.22 -0.04 3.15 3.51 2jx9A1 PHE 89 HB3 0.07 0.09 0.18 -0.04 3.06 3.35 2jx9A1 PHE 89 HD2 0.06 -0.08 -0.16 -0.04 7.28 7.06 2jx9A1 PHE 89 HE2 0.05 -0.10 -0.56 -0.04 7.38 6.73 2jx9A1 PHE 89 HZ 0.04 0.14 -0.07 -0.04 7.32 7.39 2jx9A1 LYS 90 H 0.15 0.22 -0.09 -0.55 8.42 8.15 2jx9A1 LYS 90 HA -0.27 0.06 0.42 -0.75 4.32 3.78 2jx9A1 LYS 90 HB2 -0.01 0.00 0.08 -0.04 1.87 1.90 2jx9A1 LYS 90 HB3 0.09 -0.03 0.14 -0.04 1.79 1.94 2jx9A1 LYS 90 HG2 0.01 0.16 0.13 -0.04 1.46 1.72 2jx9A1 LYS 90 HG3 -0.03 -0.01 -0.28 -0.04 1.46 1.10 2jx9A1 LYS 90 HD2 0.06 -0.09 0.09 -0.04 1.69 1.71 2jx9A1 LYS 90 HD3 0.01 0.00 0.01 -0.04 1.68 1.67 2jx9A1 LYS 90 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 2jx9A1 LYS 90 HE3 0.03 -0.01 0.01 -0.04 2.99 2.99 2jx9A1 ILE 91 H -0.01 0.45 -0.22 -0.55 8.25 7.93 2jx9A1 ILE 91 HA -0.11 0.04 0.37 -0.75 4.18 3.72 2jx9A1 ILE 91 HB -0.04 0.10 0.10 -0.04 1.89 2.01 2jx9A1 ILE 91 HG12 -0.12 -0.04 0.01 -0.04 1.49 1.30 2jx9A1 ILE 91 HG13 -0.01 0.15 0.04 -0.04 1.21 1.34 2jx9A1 ILE 91 HG23 -0.40 0.04 -0.07 -0.04 0.93 0.47 2jx9A1 ILE 91 HD13 -0.18 0.01 -0.01 -0.04 0.88 0.66 2jx9A1 MET 92 H -0.03 0.45 -0.19 -0.55 8.47 8.16 2jx9A1 MET 92 HA -0.04 0.06 0.35 -0.75 4.52 4.14 2jx9A1 MET 92 HB2 -0.02 0.07 0.01 -0.04 2.15 2.17 2jx9A1 MET 92 HB3 0.01 -0.05 -0.12 -0.04 2.03 1.83 2jx9A1 MET 92 HG2 0.23 0.22 0.01 -0.04 2.63 3.06 2jx9A1 MET 92 HG3 0.19 -0.05 -0.14 -0.04 2.56 2.51 2jx9A1 MET 92 HE3 0.07 -0.01 -0.19 -0.04 2.10 1.92 2jx9A1 SER 93 H -0.33 0.55 -0.22 -0.55 8.46 7.91 2jx9A1 SER 93 HA -0.20 -0.06 0.38 -0.75 4.49 3.85 2jx9A1 SER 93 HB2 -0.41 0.06 0.15 -0.04 3.95 3.70 2jx9A1 SER 93 HB3 -0.30 -0.02 0.03 -0.04 3.93 3.60 2jx9A1 GLN 94 H -0.16 0.56 -0.17 -0.55 8.47 8.15 2jx9A1 GLN 94 HA -0.07 0.03 0.41 -0.75 4.36 3.98 2jx9A1 GLN 94 HB2 -0.09 0.11 0.10 -0.04 2.15 2.23 2jx9A1 GLN 94 HB3 -0.06 -0.04 0.01 -0.04 2.02 1.89 2jx9A1 GLN 94 HG2 -0.06 -0.05 0.04 -0.04 2.40 2.28 2jx9A1 GLN 94 HG3 -0.10 0.22 0.13 -0.04 2.39 2.61 2jx9A1 GLN 94 HE21 -0.06 0.05 -0.22 -0.04 6.97 6.70 2jx9A1 GLN 94 HE22 -0.04 -0.06 -0.06 -0.04 7.69 7.48 2jx9A1 ARG 95 H -0.10 0.27 -0.38 -0.55 8.46 7.70 2jx9A1 ARG 95 HA -0.06 0.06 0.52 -0.75 4.34 4.11 2jx9A1 ARG 95 HB2 -0.08 0.01 0.08 -0.04 1.90 1.87 2jx9A1 ARG 95 HB3 -0.07 -0.08 -0.03 -0.04 1.80 1.59 2jx9A1 ARG 95 HG2 -0.09 -0.06 0.00 -0.04 1.67 1.49 2jx9A1 ARG 95 HG3 -0.10 0.14 0.07 -0.04 1.67 1.74 2jx9A1 ARG 95 HD2 -0.14 -0.02 -0.17 -0.04 3.22 2.85 2jx9A1 ARG 95 HD3 -0.11 -0.07 -0.03 -0.04 3.22 2.96 2jx9A1 CYS 96 H -0.09 0.55 -0.11 -0.55 8.50 8.31 2jx9A1 CYS 96 HA -0.08 0.17 0.77 -0.75 4.58 4.69 2jx9A1 CYS 96 HB2 -0.13 -0.02 -0.14 -0.04 2.97 2.64 2jx9A1 CYS 96 HB3 -0.17 -0.08 -0.11 -0.04 2.97 2.57 2jx9A1 ASN 97 H -0.07 0.50 0.01 -0.55 8.53 8.42 2jx9A1 ASN 97 HA -0.01 0.06 0.53 -0.75 4.76 4.58 2jx9A1 ASN 97 HB2 -0.04 0.13 0.18 -0.04 2.88 3.11 2jx9A1 ASN 97 HB3 0.00 -0.08 0.01 -0.04 2.79 2.69 2jx9A1 ASN 97 HD21 -0.03 -0.02 -0.06 -0.04 7.03 6.89 2jx9A1 ASN 97 HD22 -0.06 -0.03 0.03 -0.04 7.74 7.64 2jx9A1 ASN 98 H 0.04 0.39 0.27 -0.55 8.53 8.69 2jx9A1 ASN 98 HA 0.10 -0.03 0.28 -0.75 4.76 4.36 2jx9A1 ASN 98 HB2 0.05 0.29 -0.03 -0.04 2.88 3.14 2jx9A1 ASN 98 HB3 0.14 -0.06 0.20 -0.04 2.79 3.04 2jx9A1 ASN 98 HD22 0.07 0.01 -0.03 -0.04 7.74 7.74 2jx9A1 ASN 98 HD21 0.04 -0.05 -0.03 -0.04 7.03 6.95 2jx9A1 ARG 99 H -0.01 0.48 -0.30 -0.55 8.46 8.08 2jx9A1 ARG 99 HA -0.06 0.15 0.97 -0.75 4.34 4.64 2jx9A1 ARG 99 HB2 -0.05 0.10 -0.09 -0.04 1.90 1.82 2jx9A1 ARG 99 HB3 -0.05 -0.03 0.06 -0.04 1.80 1.73 2jx9A1 ARG 99 HG2 -0.05 -0.07 -0.06 -0.04 1.67 1.45 2jx9A1 ARG 99 HG3 -0.03 0.17 -0.46 -0.04 1.67 1.31 2jx9A1 ARG 99 HD2 -0.05 0.26 -0.04 -0.04 3.22 3.35 2jx9A1 ARG 99 HD3 -0.04 -0.09 0.05 -0.04 3.22 3.10 2jx9A1 THR 100 H -0.07 0.17 0.19 -0.55 8.28 8.02 2jx9A1 THR 100 HA -0.00 0.17 0.58 -0.75 4.39 4.38 2jx9A1 THR 100 HB -0.04 -0.06 0.15 -0.04 4.32 4.32 2jx9A1 THR 100 HG23 -0.00 -0.01 0.06 -0.04 1.22 1.22 2jx9A1 GLN 101 H -0.04 0.13 0.01 -0.55 8.47 8.03 2jx9A1 GLN 101 HA -0.03 0.28 0.72 -0.75 4.36 4.58 2jx9A1 GLN 101 HB2 -0.01 0.06 0.13 -0.04 2.15 2.30 2jx9A1 GLN 101 HB3 -0.01 -0.01 -0.10 -0.04 2.02 1.86 2jx9A1 GLN 101 HG2 -0.02 -0.02 -0.05 -0.04 2.40 2.28 2jx9A1 GLN 101 HG3 -0.03 -0.07 0.08 -0.04 2.39 2.33 2jx9A1 GLN 101 HE21 -0.00 0.02 -0.09 -0.04 6.97 6.86 2jx9A1 GLN 101 HE22 -0.01 -0.05 -0.14 -0.04 7.69 7.45 2jx9A1 CYS 102 H -0.04 0.50 0.29 -0.55 8.50 8.71 2jx9A1 CYS 102 HA -0.04 0.12 0.69 -0.75 4.58 4.60 2jx9A1 CYS 102 HB2 -0.05 0.10 -0.09 -0.04 2.97 2.88 2jx9A1 CYS 102 HB3 -0.07 0.10 -0.25 -0.04 2.97 2.71 2jx9A1 VAL 103 H -0.02 0.25 0.14 -0.55 8.24 8.06 2jx9A1 VAL 103 HA 0.01 0.39 1.08 -0.75 4.13 4.86 2jx9A1 VAL 103 HB -0.00 -0.03 0.08 -0.04 2.12 2.12 2jx9A1 VAL 103 HG13 0.02 0.01 -0.09 -0.04 0.97 0.87 2jx9A1 VAL 103 HG23 0.01 -0.02 -0.21 -0.04 0.95 0.69 2jx9A1 VAL 104 H 0.04 0.43 0.23 -0.55 8.24 8.38 2jx9A1 VAL 104 HA -0.01 0.18 0.85 -0.75 4.13 4.40 2jx9A1 VAL 104 HB 0.10 -0.04 -0.14 -0.04 2.12 2.00 2jx9A1 VAL 104 HG13 -0.03 0.04 -0.15 -0.04 0.97 0.78 2jx9A1 VAL 104 HG23 -0.02 0.06 -0.33 -0.04 0.95 0.62 2jx9A1 VAL 105 H -0.00 0.20 0.06 -0.55 8.24 7.96 2jx9A1 VAL 105 HA 0.07 0.09 0.52 -0.75 4.13 4.06 2jx9A1 VAL 105 HB -0.00 0.01 0.06 -0.04 2.12 2.14 2jx9A1 VAL 105 HG13 0.03 -0.01 -0.39 -0.04 0.97 0.56 2jx9A1 VAL 105 HG23 -0.00 0.02 -0.09 -0.04 0.95 0.84 2jx9A1 ALA 106 H 0.13 0.46 0.08 -0.55 8.40 8.52 2jx9A1 ALA 106 HA 0.04 0.09 0.28 -0.75 4.34 3.99 2jx9A1 ALA 106 HB3 0.12 -0.00 0.03 -0.04 1.41 1.51 2jx9A1 GLY 107 H 0.20 0.55 -1.05 -0.55 8.43 7.58 2jx9A1 GLY 107 HA2 0.06 0.16 0.33 -0.51 4.01 4.06 2jx9A1 GLY 107 HA3 0.08 -0.13 0.39 -0.51 4.01 3.84 2jx9A1 SER 108 H 0.02 0.09 0.09 -0.55 8.46 8.12 2jx9A1 SER 108 HA -0.00 0.08 0.33 -0.75 4.49 4.14 2jx9A1 SER 108 HB2 -0.01 0.03 -0.06 -0.04 3.95 3.87 2jx9A1 SER 108 HB3 -0.02 -0.01 0.05 -0.04 3.93 3.91 2jx9A1 ASP 109 H -0.03 0.10 0.16 -0.55 8.40 8.09 2jx9A1 ASP 109 HA -0.03 0.13 0.38 -0.75 4.63 4.35 2jx9A1 ASP 109 HB2 -0.04 -0.02 0.08 -0.04 2.71 2.69 2jx9A1 ASP 109 HB3 -0.05 0.03 0.13 -0.04 2.70 2.77 2jx9A1 ALA 110 H -0.07 0.11 -0.65 -0.55 8.40 7.25 2jx9A1 ALA 110 HA -0.25 0.06 0.58 -0.75 4.34 3.97 2jx9A1 ALA 110 HB3 -0.24 -0.01 0.07 -0.04 1.41 1.18 2jx9A1 PHE 111 H -0.06 0.57 -0.15 -0.55 8.34 8.15 2jx9A1 PHE 111 HA -0.16 0.07 0.74 -0.75 4.62 4.51 2jx9A1 PHE 111 HB2 -0.62 0.01 -0.01 -0.04 3.15 2.48 2jx9A1 PHE 111 HB3 -0.79 -0.05 -0.12 -0.04 3.06 2.05 2jx9A1 PHE 111 HD2 -0.29 -0.03 -0.03 -0.04 7.28 6.89 2jx9A1 PHE 111 HE2 -0.09 -0.04 -0.17 -0.04 7.38 7.03 2jx9A1 PHE 111 HZ -0.07 -0.06 -0.17 -0.04 7.32 6.99 2jx9A1 PRO 112 HA 0.06 0.06 0.24 -0.51 4.44 4.30 2jx9A1 PRO 112 HB2 0.12 -0.01 0.01 -0.04 2.28 2.36 2jx9A1 PRO 112 HB3 0.06 0.03 0.11 -0.04 2.02 2.18 2jx9A1 PRO 112 HG2 0.10 -0.04 0.00 -0.04 2.03 2.05 2jx9A1 PRO 112 HG3 0.04 0.06 0.02 -0.04 2.03 2.11 2jx9A1 PRO 112 HD2 0.20 0.06 0.08 -0.04 3.68 3.98 2jx9A1 PRO 112 HD3 -0.01 0.20 0.03 -0.04 3.65 3.83 2jx9A1 ASP 113 H 0.08 0.12 -0.01 -0.55 8.40 8.05 2jx9A1 ASP 113 HA 0.12 0.22 0.71 -0.75 4.63 4.92 2jx9A1 ASP 113 HB2 0.06 0.08 -0.19 -0.04 2.71 2.62 2jx9A1 ASP 113 HB3 0.04 -0.03 0.14 -0.04 2.70 2.81 2jx9A1 PRO 114 HA 0.02 0.11 0.60 -0.51 4.44 4.66 2jx9A1 PRO 114 HB2 -0.03 0.05 0.03 -0.04 2.28 2.29 2jx9A1 PRO 114 HB3 0.05 -0.04 0.06 -0.04 2.02 2.05 2jx9A1 PRO 114 HG2 -0.17 0.02 -0.11 -0.04 2.03 1.72 2jx9A1 PRO 114 HG3 -0.02 0.16 -0.10 -0.04 2.03 2.03 2jx9A1 PRO 114 HD2 -0.03 0.11 0.04 -0.04 3.68 3.77 2jx9A1 PRO 114 HD3 0.19 0.15 -0.21 -0.04 3.65 3.74 2jx9A1 CYS 115 H -0.04 0.06 -0.30 -0.55 8.50 7.67 2jx9A1 CYS 115 HA -0.03 0.14 0.48 -0.75 4.58 4.41 2jx9A1 CYS 115 HB2 -0.08 0.03 0.00 -0.04 2.97 2.88 2jx9A1 CYS 115 HB3 -0.07 0.14 0.04 -0.04 2.97 3.04 2jx9A1 PRO 116 HA -0.02 0.08 0.54 -0.51 4.44 4.54 2jx9A1 PRO 116 HB2 -0.00 0.03 -0.01 -0.04 2.28 2.25 2jx9A1 PRO 116 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 2jx9A1 PRO 116 HG2 -0.00 0.04 0.02 -0.04 2.03 2.05 2jx9A1 PRO 116 HG3 0.00 0.05 0.02 -0.04 2.03 2.07 2jx9A1 PRO 116 HD2 -0.01 0.14 0.11 -0.04 3.68 3.88 2jx9A1 PRO 116 HD3 -0.00 0.15 -0.07 -0.04 3.65 3.68 2jx9A1 GLY 117 H -0.01 0.13 0.17 -0.55 8.43 8.18 2jx9A1 GLY 117 HA2 0.01 -0.03 0.32 -0.51 4.01 3.80 2jx9A1 GLY 117 HA3 0.01 0.12 0.52 -0.51 4.01 4.15 2jx9A1 THR 118 H -0.02 0.14 -0.28 -0.55 8.28 7.57 2jx9A1 THR 118 HA 0.05 0.12 1.02 -0.75 4.39 4.81 2jx9A1 THR 118 HB -0.06 0.06 -0.11 -0.04 4.32 4.18 2jx9A1 THR 118 HG23 -0.01 -0.02 -0.00 -0.04 1.22 1.14 2jx9A1 TYR 119 H 0.14 0.47 0.18 -0.55 8.29 8.54 2jx9A1 TYR 119 HA 0.01 -0.03 0.61 -0.75 4.56 4.40 2jx9A1 TYR 119 HB2 0.03 -0.16 0.07 -0.04 3.06 2.96 2jx9A1 TYR 119 HB3 0.02 0.11 0.13 -0.04 2.98 3.20 2jx9A1 TYR 119 HD2 0.06 0.03 -0.12 -0.04 7.15 7.08 2jx9A1 TYR 119 HE2 0.11 -0.16 0.08 -0.04 6.85 6.83 2jx9A1 LYS 120 H -0.23 0.08 0.23 -0.55 8.42 7.95 2jx9A1 LYS 120 HA -0.26 0.21 0.52 -0.75 4.32 4.03 2jx9A1 LYS 120 HB2 -0.33 -0.04 0.13 -0.04 1.87 1.59 2jx9A1 LYS 120 HB3 -0.83 -0.14 0.24 -0.04 1.79 1.02 2jx9A1 LYS 120 HG2 -0.39 -0.06 -0.17 -0.04 1.46 0.80 2jx9A1 LYS 120 HG3 -0.22 0.19 -0.07 -0.04 1.46 1.31 2jx9A1 LYS 120 HD2 -0.86 -0.02 -0.10 -0.04 1.69 0.67 2jx9A1 LYS 120 HD3 -0.26 -0.08 -0.05 -0.04 1.68 1.25 2jx9A1 LYS 120 HE2 -0.08 -0.01 0.01 -0.04 2.99 2.87 2jx9A1 LYS 120 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.93 2jx9A1 TYR 121 H -0.60 0.23 0.42 -0.55 8.29 7.79 2jx9A1 TYR 121 HA 0.07 0.08 0.58 -0.75 4.56 4.54 2jx9A1 TYR 121 HB2 0.04 -0.03 0.12 -0.04 3.06 3.15 2jx9A1 TYR 121 HB3 0.08 0.19 -0.01 -0.04 2.98 3.19 2jx9A1 TYR 121 HD2 -0.01 0.09 -0.40 -0.04 7.15 6.79 2jx9A1 TYR 121 HE2 -0.04 -0.05 -0.04 -0.04 6.85 6.68 2jx9A1 LEU 122 H 0.29 0.43 0.30 -0.55 8.37 8.84 2jx9A1 LEU 122 HA 0.18 0.28 1.11 -0.75 4.35 5.16 2jx9A1 LEU 122 HB2 -0.04 0.03 -0.10 -0.04 1.64 1.49 2jx9A1 LEU 122 HB3 0.08 -0.04 0.11 -0.04 1.64 1.75 2jx9A1 LEU 122 HG 0.08 0.01 -0.39 -0.04 1.64 1.30 2jx9A1 LEU 122 HD13 -0.26 0.05 -0.19 -0.04 0.93 0.49 2jx9A1 LEU 122 HD23 0.06 -0.00 -0.20 -0.04 0.89 0.71 2jx9A1 GLU 123 H 0.20 0.55 0.30 -0.55 8.60 9.11 2jx9A1 GLU 123 HA 0.08 0.31 1.15 -0.75 4.29 5.08 2jx9A1 GLU 123 HB2 0.11 -0.02 -0.06 -0.04 2.09 2.08 2jx9A1 GLU 123 HB3 0.17 -0.07 0.13 -0.04 1.99 2.17 2jx9A1 GLU 123 HG2 0.06 0.02 -0.22 -0.04 2.34 2.15 2jx9A1 GLU 123 HG3 -0.01 0.03 -0.06 -0.04 2.34 2.26 2jx9A1 VAL 124 H 0.10 0.74 0.33 -0.55 8.24 8.86 2jx9A1 VAL 124 HA 0.17 0.19 1.18 -0.75 4.13 4.92 2jx9A1 VAL 124 HB 0.16 -0.02 0.04 -0.04 2.12 2.26 2jx9A1 VAL 124 HG13 0.16 0.02 -0.18 -0.04 0.97 0.93 2jx9A1 VAL 124 HG23 0.13 -0.01 -0.45 -0.04 0.95 0.58 2jx9A1 GLN 125 H 0.17 0.91 0.43 -0.55 8.47 9.43 2jx9A1 GLN 125 HA 0.07 0.31 1.14 -0.75 4.36 5.12 2jx9A1 GLN 125 HB2 0.08 -0.06 0.21 -0.04 2.15 2.33 2jx9A1 GLN 125 HB3 0.02 0.03 0.07 -0.04 2.02 2.10 2jx9A1 GLN 125 HG2 -0.00 0.05 -0.06 -0.04 2.40 2.35 2jx9A1 GLN 125 HG3 0.04 -0.04 -0.29 -0.04 2.39 2.06 2jx9A1 GLN 125 HE21 0.04 -0.03 -0.12 -0.04 6.97 6.82 2jx9A1 GLN 125 HE22 0.03 0.01 -0.06 -0.04 7.69 7.62 2jx9A1 TYR 126 H -0.15 0.77 0.36 -0.55 8.29 8.72 2jx9A1 TYR 126 HA 0.08 0.09 0.79 -0.75 4.56 4.77 2jx9A1 TYR 126 HB2 0.07 0.09 -0.35 -0.04 3.06 2.83 2jx9A1 TYR 126 HB3 0.08 -0.03 -0.44 -0.04 2.98 2.55 2jx9A1 TYR 126 HD2 0.05 0.06 -0.39 -0.04 7.15 6.83 2jx9A1 TYR 126 HE2 0.05 0.03 -0.26 -0.04 6.85 6.63 2jx9A1 ASP 127 H 0.22 0.52 0.30 -0.55 8.40 8.88 2jx9A1 ASP 127 HA -0.07 0.07 1.00 -0.75 4.63 4.88 2jx9A1 ASP 127 HB2 0.08 0.07 0.08 -0.04 2.71 2.89 2jx9A1 ASP 127 HB3 0.05 0.05 0.02 -0.04 2.70 2.77 2jx9A1 CYS 128 H 0.06 0.11 0.15 -0.55 8.50 8.27 2jx9A1 CYS 128 HA 0.16 0.39 0.86 -0.75 4.58 5.24 2jx9A1 CYS 128 HB2 0.09 -0.07 0.13 -0.04 2.97 3.08 2jx9A1 CYS 128 HB3 0.11 0.04 -0.12 -0.04 2.97 2.95 2jx9A1 VAL 129 H 0.10 0.62 0.25 -0.55 8.24 8.66 2jx9A1 VAL 129 HA 0.06 0.17 0.96 -0.75 4.13 4.57 2jx9A1 VAL 129 HB 0.05 0.09 0.01 -0.04 2.12 2.23 2jx9A1 VAL 129 HG13 0.05 -0.01 -0.13 -0.04 0.97 0.84 2jx9A1 VAL 129 HG23 0.08 0.05 -0.01 -0.04 0.95 1.02 2jx9A1 PRO 130 HA 0.08 0.07 0.21 -0.51 4.44 4.29 2jx9A1 PRO 130 HB2 0.03 0.02 -0.25 -0.04 2.28 2.04 2jx9A1 PRO 130 HB3 0.04 0.01 -0.07 -0.04 2.02 1.96 2jx9A1 PRO 130 HG2 0.02 -0.01 0.03 -0.04 2.03 2.02 2jx9A1 PRO 130 HG3 0.03 0.03 0.02 -0.04 2.03 2.08 2jx9A1 PRO 130 HD2 0.04 0.15 0.17 -0.04 3.68 3.99 2jx9A1 PRO 130 HD3 0.04 0.18 0.20 -0.04 3.65 4.03 2jx9A1 TYR 131 H 0.17 0.32 0.15 -0.55 8.29 8.38 2jx9A1 TYR 131 HA 0.02 0.13 0.45 -0.75 4.56 4.40 2jx9A1 TYR 131 HB2 0.01 0.19 0.11 -0.04 3.06 3.32 2jx9A1 TYR 131 HB3 0.01 -0.09 0.08 -0.04 2.98 2.94 2jx9A1 TYR 131 HD2 0.01 -0.01 0.02 -0.04 7.15 7.12 2jx9A1 TYR 131 HE2 0.00 -0.00 0.06 -0.04 6.85 6.87 2jx9A1 LYS 132 H 0.02 -0.13 -0.70 -0.55 8.42 7.06 2jx9A1 LYS 132 HA -0.17 0.20 0.64 -0.75 4.32 4.23 2jx9A1 LYS 132 HB2 -0.01 -0.12 0.08 -0.04 1.87 1.78 2jx9A1 LYS 132 HB3 -0.06 0.03 0.05 -0.04 1.79 1.77 2jx9A1 LYS 132 HG2 -0.29 0.22 -0.01 -0.04 1.46 1.35 2jx9A1 LYS 132 HG3 0.01 -0.10 -0.53 -0.04 1.46 0.80 2jx9A1 LYS 132 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.62 2jx9A1 LYS 132 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.59 2jx9A1 LYS 132 HE2 0.14 -0.03 -0.03 -0.04 2.99 3.03 2jx9A1 LYS 132 HE3 0.06 -0.03 -0.01 -0.04 2.99 2.98 2jx9A1 VAL 133 H -0.01 0.24 0.05 -0.55 8.24 7.98 2jx9A1 VAL 133 HA -0.00 0.08 0.64 -0.75 4.13 4.09 2jx9A1 VAL 133 HB -0.02 0.10 -0.22 -0.04 2.12 1.94 2jx9A1 VAL 133 HG13 -0.01 -0.00 0.01 -0.04 0.97 0.93 2jx9A1 VAL 133 HG23 -0.00 -0.01 -0.04 -0.04 0.95 0.86 2jx9A1 GLU 134 H 0.01 0.15 0.03 -0.55 8.60 8.24 2jx9A1 GLU 134 HA 0.01 0.06 0.20 -0.75 4.29 3.81 2jx9A1 GLU 134 HB2 0.01 0.24 -0.07 -0.04 2.09 2.23 2jx9A1 GLU 134 HB3 0.01 0.01 0.08 -0.04 1.99 2.05 2jx9A1 GLU 134 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 2jx9A1 GLU 134 HG3 0.00 -0.06 -0.20 -0.04 2.34 2.04