============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 9 0.840 24.391 14.194 2.548 -99.200 -91.000 TYR 11 0.840 27.239 14.124 -3.778 -99.200 -91.000 PHE 24 1.000 26.782 25.031 4.540 -99.200 -91.000 PHE 27 1.000 23.615 30.956 3.278 -99.200 -91.000 PHE 43 1.000 27.378 14.097 7.093 -99.200 -91.000 TYR 46 0.840 24.117 26.987 9.374 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jx2A10 ALA 35 H 0.00 0.04 0.03 -0.55 8.40 7.92 2jx2A10 ALA 35 HA 0.00 -0.03 0.22 -0.75 4.34 3.78 2jx2A10 ALA 35 HB3 0.00 -0.03 0.05 -0.04 1.41 1.40 2jx2A10 PRO 36 HA 0.01 0.09 0.50 -0.51 4.44 4.52 2jx2A10 PRO 36 HB2 0.01 0.05 -0.03 -0.04 2.28 2.27 2jx2A10 PRO 36 HB3 0.00 0.03 0.13 -0.04 2.02 2.14 2jx2A10 PRO 36 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 2jx2A10 PRO 36 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 2jx2A10 PRO 36 HD2 0.00 0.07 0.18 -0.04 3.68 3.90 2jx2A10 PRO 36 HD3 0.00 0.07 0.15 -0.04 3.65 3.83 2jx2A10 ARG 37 H 0.01 0.22 0.22 -0.55 8.46 8.35 2jx2A10 ARG 37 HA 0.01 0.13 0.91 -0.75 4.34 4.64 2jx2A10 ARG 37 HB2 0.01 -0.02 0.06 -0.04 1.90 1.91 2jx2A10 ARG 37 HB3 0.02 -0.03 0.07 -0.04 1.80 1.81 2jx2A10 ARG 37 HG2 0.01 0.02 -0.14 -0.04 1.67 1.52 2jx2A10 ARG 37 HG3 0.01 0.15 -0.32 -0.04 1.67 1.47 2jx2A10 ARG 37 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.15 2jx2A10 ARG 37 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.13 2jx2A10 LYS 38 H 0.02 0.03 0.13 -0.55 8.42 8.04 2jx2A10 LYS 38 HA 0.02 0.20 0.66 -0.75 4.32 4.45 2jx2A10 LYS 38 HB2 0.03 -0.09 0.19 -0.04 1.87 1.97 2jx2A10 LYS 38 HB3 0.03 0.06 0.43 -0.04 1.79 2.27 2jx2A10 LYS 38 HG2 0.02 0.01 0.02 -0.04 1.46 1.47 2jx2A10 LYS 38 HG3 0.02 -0.05 0.04 -0.04 1.46 1.43 2jx2A10 LYS 38 HD2 0.02 -0.03 0.06 -0.04 1.69 1.69 2jx2A10 LYS 38 HD3 0.02 -0.02 0.14 -0.04 1.68 1.77 2jx2A10 LYS 38 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 2jx2A10 LYS 38 HE3 0.01 0.02 -0.03 -0.04 2.99 2.96 2jx2A10 GLY 39 H 0.04 0.34 0.33 -0.55 8.43 8.59 2jx2A10 GLY 39 HA2 0.07 -0.11 -0.30 -0.51 4.01 3.16 2jx2A10 GLY 39 HA3 0.04 0.03 0.53 -0.51 4.01 4.10 2jx2A10 ASN 40 H 0.07 -0.11 -0.14 -0.55 8.53 7.80 2jx2A10 ASN 40 HA 0.05 0.02 0.67 -0.75 4.76 4.75 2jx2A10 ASN 40 HB2 0.10 0.08 -0.47 -0.04 2.88 2.56 2jx2A10 ASN 40 HB3 0.17 -0.09 0.12 -0.04 2.79 2.95 2jx2A10 ASN 40 HD21 0.11 -0.08 0.06 -0.04 7.03 7.08 2jx2A10 ASN 40 HD22 0.08 0.03 0.01 -0.04 7.74 7.82 2jx2A10 THR 41 H 0.03 0.04 0.08 -0.55 8.28 7.89 2jx2A10 THR 41 HA -0.01 0.10 0.21 -0.75 4.39 3.94 2jx2A10 THR 41 HB 0.07 0.08 -0.01 -0.04 4.32 4.41 2jx2A10 THR 41 HG23 0.15 -0.01 -0.21 -0.04 1.22 1.11 2jx2A10 LEU 42 H -0.05 0.27 0.34 -0.55 8.37 8.38 2jx2A10 LEU 42 HA 0.06 0.14 1.03 -0.75 4.35 4.83 2jx2A10 LEU 42 HB2 -0.26 -0.14 0.10 -0.04 1.64 1.30 2jx2A10 LEU 42 HB3 0.02 0.05 0.06 -0.04 1.64 1.73 2jx2A10 LEU 42 HG -0.09 0.27 -0.02 -0.04 1.64 1.77 2jx2A10 LEU 42 HD13 0.24 -0.04 -0.05 -0.04 0.93 1.03 2jx2A10 LEU 42 HD23 0.11 -0.00 -0.25 -0.04 0.89 0.71 2jx2A10 TYR 43 H 0.13 0.50 0.19 -0.55 8.29 8.57 2jx2A10 TYR 43 HA -0.37 0.22 0.85 -0.75 4.56 4.51 2jx2A10 TYR 43 HB2 0.04 -0.04 -0.21 -0.04 3.06 2.81 2jx2A10 TYR 43 HB3 -0.02 -0.10 -0.08 -0.04 2.98 2.74 2jx2A10 TYR 43 HD2 0.02 -0.06 -0.21 -0.04 7.15 6.87 2jx2A10 TYR 43 HE2 0.07 -0.02 -0.15 -0.04 6.85 6.72 2jx2A10 VAL 44 H -0.83 0.60 0.40 -0.55 8.24 7.86 2jx2A10 VAL 44 HA -0.09 0.34 1.11 -0.75 4.13 4.74 2jx2A10 VAL 44 HB -0.30 -0.16 0.12 -0.04 2.12 1.75 2jx2A10 VAL 44 HG13 0.01 0.01 -0.10 -0.04 0.97 0.85 2jx2A10 VAL 44 HG23 -0.13 -0.01 -0.28 -0.04 0.95 0.50 2jx2A10 TYR 45 H 0.03 0.51 0.38 -0.55 8.29 8.65 2jx2A10 TYR 45 HA -0.21 0.31 1.18 -0.75 4.56 5.09 2jx2A10 TYR 45 HB2 0.10 -0.02 -0.05 -0.04 3.06 3.05 2jx2A10 TYR 45 HB3 0.04 -0.08 0.17 -0.04 2.98 3.06 2jx2A10 TYR 45 HD2 0.04 -0.05 -0.09 -0.04 7.15 7.01 2jx2A10 TYR 45 HE2 0.03 0.01 0.02 -0.04 6.85 6.87 2jx2A10 GLY 46 H -0.89 0.55 0.34 -0.55 8.43 7.88 2jx2A10 GLY 46 HA2 -0.14 0.14 0.50 -0.51 4.01 4.00 2jx2A10 GLY 46 HA3 -0.14 0.03 0.47 -0.51 4.01 3.86 2jx2A10 GLU 47 H -0.10 0.16 0.18 -0.55 8.60 8.30 2jx2A10 GLU 47 HA -0.15 0.22 0.97 -0.75 4.29 4.58 2jx2A10 GLU 47 HB2 -0.04 -0.01 0.07 -0.04 2.09 2.07 2jx2A10 GLU 47 HB3 -0.05 -0.01 0.11 -0.04 1.99 2.00 2jx2A10 GLU 47 HG2 -0.07 0.09 -0.05 -0.04 2.34 2.27 2jx2A10 GLU 47 HG3 -0.05 -0.06 -0.09 -0.04 2.34 2.10 2jx2A10 ASP 48 H -0.07 0.18 0.15 -0.55 8.40 8.11 2jx2A10 ASP 48 HA -0.04 0.04 0.30 -0.75 4.63 4.18 2jx2A10 ASP 48 HB2 -0.03 0.10 -0.15 -0.04 2.71 2.59 2jx2A10 ASP 48 HB3 -0.03 -0.01 0.14 -0.04 2.70 2.76 2jx2A10 MET 49 H -0.09 0.01 -0.52 -0.55 8.47 7.33 2jx2A10 MET 49 HA -0.05 0.08 0.39 -0.75 4.52 4.19 2jx2A10 MET 49 HB2 -0.11 -0.04 -0.20 -0.04 2.15 1.77 2jx2A10 MET 49 HB3 -0.09 -0.01 -0.17 -0.04 2.03 1.73 2jx2A10 MET 49 HG2 -0.12 0.02 -0.34 -0.04 2.63 2.14 2jx2A10 MET 49 HG3 -0.15 -0.10 -0.67 -0.04 2.56 1.60 2jx2A10 MET 49 HE3 -0.18 -0.04 -0.40 -0.04 2.10 1.45 2jx2A10 THR 50 H -0.02 0.15 0.13 -0.55 8.28 7.99 2jx2A10 THR 50 HA -0.02 0.27 0.80 -0.75 4.39 4.68 2jx2A10 THR 50 HB -0.01 -0.17 0.02 -0.04 4.32 4.12 2jx2A10 THR 50 HG23 -0.02 0.06 -0.10 -0.04 1.22 1.12 2jx2A10 PRO 51 HA -0.01 0.13 0.37 -0.51 4.44 4.41 2jx2A10 PRO 51 HB2 -0.00 0.09 -0.03 -0.04 2.28 2.29 2jx2A10 PRO 51 HB3 -0.01 0.08 0.03 -0.04 2.02 2.08 2jx2A10 PRO 51 HG2 -0.00 -0.08 0.15 -0.04 2.03 2.06 2jx2A10 PRO 51 HG3 -0.01 0.13 0.08 -0.04 2.03 2.19 2jx2A10 PRO 51 HD2 -0.01 0.12 0.21 -0.04 3.68 3.96 2jx2A10 PRO 51 HD3 -0.02 0.23 0.14 -0.04 3.65 3.96 2jx2A10 THR 52 H 0.00 0.19 0.02 -0.55 8.28 7.95 2jx2A10 THR 52 HA 0.02 0.11 0.36 -0.75 4.39 4.12 2jx2A10 THR 52 HB 0.01 -0.02 0.03 -0.04 4.32 4.30 2jx2A10 THR 52 HG23 0.01 0.02 -0.04 -0.04 1.22 1.17 2jx2A10 LEU 53 H 0.01 0.01 -0.43 -0.55 8.37 7.42 2jx2A10 LEU 53 HA 0.02 0.10 0.35 -0.75 4.35 4.07 2jx2A10 LEU 53 HB2 0.01 -0.01 0.04 -0.04 1.64 1.64 2jx2A10 LEU 53 HB3 0.01 0.00 0.03 -0.04 1.64 1.64 2jx2A10 LEU 53 HG 0.01 0.01 0.02 -0.04 1.64 1.65 2jx2A10 LEU 53 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.89 2jx2A10 LEU 53 HD23 0.01 -0.00 -0.22 -0.04 0.89 0.64 2jx2A10 LEU 54 H 0.04 0.35 -0.27 -0.55 8.37 7.94 2jx2A10 LEU 54 HA 0.19 0.06 0.38 -0.75 4.35 4.22 2jx2A10 LEU 54 HB2 0.03 0.05 0.12 -0.04 1.64 1.81 2jx2A10 LEU 54 HB3 0.11 -0.03 -0.07 -0.04 1.64 1.60 2jx2A10 LEU 54 HG 0.03 0.06 0.09 -0.04 1.64 1.77 2jx2A10 LEU 54 HD13 -0.07 -0.02 -0.23 -0.04 0.93 0.57 2jx2A10 LEU 54 HD23 0.11 -0.00 -0.10 -0.04 0.89 0.85 2jx2A10 ARG 55 H 0.07 0.73 -0.11 -0.55 8.46 8.59 2jx2A10 ARG 55 HA 0.11 -0.01 0.26 -0.75 4.34 3.95 2jx2A10 ARG 55 HB2 0.04 -0.01 0.06 -0.04 1.90 1.95 2jx2A10 ARG 55 HB3 0.05 0.12 0.10 -0.04 1.80 2.03 2jx2A10 ARG 55 HG2 0.07 0.02 -0.16 -0.04 1.67 1.55 2jx2A10 ARG 55 HG3 0.05 -0.03 0.02 -0.04 1.67 1.67 2jx2A10 ARG 55 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.14 2jx2A10 ARG 55 HD3 0.03 0.00 -0.03 -0.04 3.22 3.18 2jx2A10 GLY 56 H 0.07 0.40 -0.47 -0.55 8.43 7.89 2jx2A10 GLY 56 HA2 0.07 0.03 0.52 -0.51 4.01 4.12 2jx2A10 GLY 56 HA3 0.05 0.04 0.30 -0.51 4.01 3.89 2jx2A10 ALA 57 H 0.09 0.35 -0.16 -0.55 8.40 8.14 2jx2A10 ALA 57 HA 0.00 0.05 0.49 -0.75 4.34 4.14 2jx2A10 ALA 57 HB3 -0.22 -0.02 0.09 -0.04 1.41 1.22 2jx2A10 PHE 58 H 0.26 0.49 -0.33 -0.55 8.34 8.20 2jx2A10 PHE 58 HA 0.39 0.13 0.78 -0.75 4.62 5.16 2jx2A10 PHE 58 HB2 -0.03 0.01 -0.13 -0.04 3.15 2.96 2jx2A10 PHE 58 HB3 -0.11 -0.06 -0.03 -0.04 3.06 2.82 2jx2A10 PHE 58 HD2 0.04 0.11 -0.13 -0.04 7.28 7.27 2jx2A10 PHE 58 HE2 -0.08 -0.03 -0.16 -0.04 7.38 7.07 2jx2A10 PHE 58 HZ -0.11 0.00 -0.16 -0.04 7.32 7.01 2jx2A10 SER 59 H 0.22 0.14 -0.31 -0.55 8.46 7.95 2jx2A10 SER 59 HA 0.18 0.01 0.60 -0.75 4.49 4.53 2jx2A10 SER 59 HB2 0.10 -0.00 0.36 -0.04 3.95 4.37 2jx2A10 SER 59 HB3 0.08 -0.09 0.01 -0.04 3.93 3.88 2jx2A10 PRO 60 HA -0.02 0.05 0.37 -0.51 4.44 4.33 2jx2A10 PRO 60 HB2 -0.25 0.03 -0.08 -0.04 2.28 1.93 2jx2A10 PRO 60 HB3 -0.08 -0.01 0.07 -0.04 2.02 1.96 2jx2A10 PRO 60 HG2 -0.15 0.02 0.00 -0.04 2.03 1.86 2jx2A10 PRO 60 HG3 -0.06 0.05 0.07 -0.04 2.03 2.05 2jx2A10 PRO 60 HD2 0.17 0.03 -0.04 -0.04 3.68 3.80 2jx2A10 PRO 60 HD3 0.06 0.08 0.21 -0.04 3.65 3.95 2jx2A10 PHE 61 H 0.23 0.16 -0.38 -0.55 8.34 7.80 2jx2A10 PHE 61 HA -0.05 0.00 0.31 -0.75 4.62 4.13 2jx2A10 PHE 61 HB2 0.17 0.02 -0.01 -0.04 3.15 3.30 2jx2A10 PHE 61 HB3 -0.13 0.03 0.01 -0.04 3.06 2.93 2jx2A10 PHE 61 HD2 -0.06 -0.02 -0.16 -0.04 7.28 7.00 2jx2A10 PHE 61 HE2 -0.09 0.05 -0.01 -0.04 7.38 7.29 2jx2A10 PHE 61 HZ -0.07 0.00 -0.04 -0.04 7.32 7.16 2jx2A10 GLY 62 H 0.26 0.38 -0.58 -0.55 8.43 7.95 2jx2A10 GLY 62 HA2 0.02 0.03 0.27 -0.51 4.01 3.82 2jx2A10 GLY 62 HA3 -0.17 -0.12 0.34 -0.51 4.01 3.55 2jx2A10 ASN 63 H 0.14 -0.01 0.17 -0.55 8.53 8.28 2jx2A10 ASN 63 HA 0.16 0.25 0.82 -0.75 4.76 5.24 2jx2A10 ASN 63 HB2 0.10 -0.12 0.10 -0.04 2.88 2.92 2jx2A10 ASN 63 HB3 0.08 0.05 0.03 -0.04 2.79 2.91 2jx2A10 ASN 63 HD21 0.05 -0.05 0.02 -0.04 7.03 7.01 2jx2A10 ASN 63 HD22 0.04 0.04 -0.01 -0.04 7.74 7.77 2jx2A10 ILE 64 H 0.10 0.21 0.17 -0.55 8.25 8.18 2jx2A10 ILE 64 HA 0.01 0.35 1.05 -0.75 4.18 4.83 2jx2A10 ILE 64 HB -0.01 -0.01 0.09 -0.04 1.89 1.92 2jx2A10 ILE 64 HG12 -0.41 0.00 -0.25 -0.04 1.49 0.79 2jx2A10 ILE 64 HG13 0.09 0.11 -0.31 -0.04 1.21 1.05 2jx2A10 ILE 64 HG23 -0.14 -0.01 -0.17 -0.04 0.93 0.56 2jx2A10 ILE 64 HD13 -0.01 0.00 -0.17 -0.04 0.88 0.66 2jx2A10 ILE 65 H 0.01 0.30 0.13 -0.55 8.25 8.14 2jx2A10 ILE 65 HA 0.02 0.17 0.67 -0.75 4.18 4.29 2jx2A10 ILE 65 HB 0.02 0.04 0.06 -0.04 1.89 1.96 2jx2A10 ILE 65 HG12 0.01 -0.12 -0.04 -0.04 1.49 1.30 2jx2A10 ILE 65 HG13 -0.00 0.03 -0.34 -0.04 1.21 0.86 2jx2A10 ILE 65 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.78 2jx2A10 ILE 65 HD13 0.02 -0.00 -0.00 -0.04 0.88 0.85 2jx2A10 ASP 66 H -0.03 0.05 -0.09 -0.55 8.40 7.78 2jx2A10 ASP 66 HA -0.02 0.17 0.59 -0.75 4.63 4.62 2jx2A10 ASP 66 HB2 -0.01 0.09 -0.27 -0.04 2.71 2.48 2jx2A10 ASP 66 HB3 -0.02 -0.10 0.09 -0.04 2.70 2.62 2jx2A10 LEU 67 H -0.04 0.21 0.02 -0.55 8.37 8.02 2jx2A10 LEU 67 HA -0.11 0.06 0.92 -0.75 4.35 4.47 2jx2A10 LEU 67 HB2 -0.08 -0.01 0.02 -0.04 1.64 1.54 2jx2A10 LEU 67 HB3 -0.05 0.00 0.08 -0.04 1.64 1.63 2jx2A10 LEU 67 HG -0.15 0.08 -0.06 -0.04 1.64 1.47 2jx2A10 LEU 67 HD13 -0.16 -0.01 -0.14 -0.04 0.93 0.58 2jx2A10 LEU 67 HD23 -0.05 -0.01 -0.19 -0.04 0.89 0.60 2jx2A10 SER 68 H -0.04 0.95 0.44 -0.55 8.46 9.26 2jx2A10 SER 68 HA -0.00 0.16 0.95 -0.75 4.49 4.85 2jx2A10 SER 68 HB2 0.11 0.02 0.12 -0.04 3.95 4.16 2jx2A10 SER 68 HB3 0.05 0.01 0.07 -0.04 3.93 4.01 2jx2A10 MET 69 H 0.02 0.23 0.20 -0.55 8.47 8.38 2jx2A10 MET 69 HA -0.04 0.07 1.01 -0.75 4.52 4.81 2jx2A10 MET 69 HB2 -0.01 0.00 0.02 -0.04 2.15 2.12 2jx2A10 MET 69 HB3 -0.03 0.04 -0.11 -0.04 2.03 1.89 2jx2A10 MET 69 HG2 -0.07 0.06 -0.22 -0.04 2.63 2.36 2jx2A10 MET 69 HG3 -0.04 -0.03 -0.43 -0.04 2.56 2.02 2jx2A10 MET 69 HE3 -0.05 0.02 -0.49 -0.04 2.10 1.54 2jx2A10 ASP 70 H -0.04 0.42 0.21 -0.55 8.40 8.43 2jx2A10 ASP 70 HA 0.07 0.20 1.00 -0.75 4.63 5.15 2jx2A10 ASP 70 HB2 0.31 0.04 -0.03 -0.04 2.71 2.99 2jx2A10 ASP 70 HB3 0.11 -0.22 0.22 -0.04 2.70 2.77 2jx2A10 PRO 71 HA -0.03 0.08 0.50 -0.51 4.44 4.48 2jx2A10 PRO 71 HB2 -0.01 0.05 0.01 -0.04 2.28 2.29 2jx2A10 PRO 71 HB3 -0.01 0.02 0.08 -0.04 2.02 2.06 2jx2A10 PRO 71 HG2 0.01 0.06 0.08 -0.04 2.03 2.14 2jx2A10 PRO 71 HG3 -0.00 0.03 0.05 -0.04 2.03 2.08 2jx2A10 PRO 71 HD2 0.03 0.13 0.25 -0.04 3.68 4.04 2jx2A10 PRO 71 HD3 0.01 0.15 -0.07 -0.04 3.65 3.69 2jx2A10 PRO 72 HA 0.02 0.13 0.49 -0.51 4.44 4.57 2jx2A10 PRO 72 HB2 0.04 0.06 -0.03 -0.04 2.28 2.31 2jx2A10 PRO 72 HB3 0.02 0.03 0.09 -0.04 2.02 2.13 2jx2A10 PRO 72 HG2 0.06 0.04 0.01 -0.04 2.03 2.09 2jx2A10 PRO 72 HG3 0.03 0.07 0.06 -0.04 2.03 2.15 2jx2A10 PRO 72 HD2 0.04 -0.09 -0.08 -0.04 3.68 3.52 2jx2A10 PRO 72 HD3 0.02 0.15 0.17 -0.04 3.65 3.96 2jx2A10 ARG 73 H 0.06 0.09 -0.31 -0.55 8.46 7.75 2jx2A10 ARG 73 HA 0.10 0.22 0.80 -0.75 4.34 4.71 2jx2A10 ARG 73 HB2 0.16 -0.01 -0.02 -0.04 1.90 1.99 2jx2A10 ARG 73 HB3 0.19 0.03 0.06 -0.04 1.80 2.04 2jx2A10 ARG 73 HG2 0.10 0.07 -0.13 -0.04 1.67 1.67 2jx2A10 ARG 73 HG3 0.10 -0.10 -0.18 -0.04 1.67 1.45 2jx2A10 ARG 73 HD2 0.24 -0.01 -0.06 -0.04 3.22 3.36 2jx2A10 ARG 73 HD3 0.17 0.02 -0.04 -0.04 3.22 3.33 2jx2A10 ASN 74 H 0.00 0.03 -0.32 -0.55 8.53 7.69 2jx2A10 ASN 74 HA -0.13 -0.03 0.39 -0.75 4.76 4.24 2jx2A10 ASN 74 HB2 -0.01 0.25 0.07 -0.04 2.88 3.15 2jx2A10 ASN 74 HB3 -0.39 0.05 0.33 -0.04 2.79 2.74 2jx2A10 ASN 74 HD21 0.05 -0.00 -0.04 -0.04 7.03 7.00 2jx2A10 ASN 74 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.66 2jx2A10 CYS 75 H -0.10 0.45 0.11 -0.55 8.50 8.42 2jx2A10 CYS 75 HA -0.39 0.27 0.98 -0.75 4.58 4.69 2jx2A10 CYS 75 HB2 -1.26 0.03 0.07 -0.04 2.97 1.77 2jx2A10 CYS 75 HB3 -0.06 0.09 -0.19 -0.04 2.97 2.77 2jx2A10 ALA 76 H -0.58 0.57 0.35 -0.55 8.40 8.20 2jx2A10 ALA 76 HA -0.24 -0.02 1.05 -0.75 4.34 4.37 2jx2A10 ALA 76 HB3 -0.23 0.01 -0.01 -0.04 1.41 1.13 2jx2A10 PHE 77 H -0.03 0.81 0.19 -0.55 8.34 8.76 2jx2A10 PHE 77 HA -0.15 0.55 1.13 -0.75 4.62 5.40 2jx2A10 PHE 77 HB2 -0.08 -0.08 0.09 -0.04 3.15 3.05 2jx2A10 PHE 77 HB3 -0.06 -0.03 -0.02 -0.04 3.06 2.90 2jx2A10 PHE 77 HD2 -0.00 -0.02 -0.26 -0.04 7.28 6.96 2jx2A10 PHE 77 HE2 0.17 -0.02 -0.16 -0.04 7.38 7.33 2jx2A10 PHE 77 HZ 0.25 0.01 -0.13 -0.04 7.32 7.40 2jx2A10 VAL 78 H -0.27 0.45 0.25 -0.55 8.24 8.12 2jx2A10 VAL 78 HA -0.22 0.10 1.05 -0.75 4.13 4.31 2jx2A10 VAL 78 HB -0.65 -0.01 -0.08 -0.04 2.12 1.34 2jx2A10 VAL 78 HG13 -1.05 0.03 -0.01 -0.04 0.97 -0.10 2jx2A10 VAL 78 HG23 -0.61 -0.00 -0.24 -0.04 0.95 0.06 2jx2A10 THR 79 H -0.16 0.25 0.05 -0.55 8.28 7.87 2jx2A10 THR 79 HA -0.06 0.31 0.20 -0.75 4.39 4.09 2jx2A10 THR 79 HB -0.03 -0.22 0.08 -0.04 4.32 4.11 2jx2A10 THR 79 HG23 0.01 -0.02 -0.21 -0.04 1.22 0.95 2jx2A10 TYR 80 H 0.07 0.67 0.21 -0.55 8.29 8.69 2jx2A10 TYR 80 HA 0.04 0.33 0.87 -0.75 4.56 5.05 2jx2A10 TYR 80 HB2 0.04 0.08 0.10 -0.04 3.06 3.24 2jx2A10 TYR 80 HB3 0.06 0.08 -0.04 -0.04 2.98 3.04 2jx2A10 TYR 80 HD2 0.09 0.08 -0.10 -0.04 7.15 7.18 2jx2A10 TYR 80 HE2 0.26 0.15 -0.30 -0.04 6.85 6.93 2jx2A10 GLU 81 H 0.23 0.52 0.20 -0.55 8.60 9.00 2jx2A10 GLU 81 HA 0.08 0.06 0.13 -0.75 4.29 3.81 2jx2A10 GLU 81 HB2 0.09 0.05 0.07 -0.04 2.09 2.26 2jx2A10 GLU 81 HB3 0.08 -0.07 0.11 -0.04 1.99 2.07 2jx2A10 GLU 81 HG2 0.05 -0.02 -0.19 -0.04 2.34 2.14 2jx2A10 GLU 81 HG3 0.05 0.01 -0.04 -0.04 2.34 2.32 2jx2A10 LYS 82 H 0.09 0.05 -0.25 -0.55 8.42 7.76 2jx2A10 LYS 82 HA 0.05 0.27 0.93 -0.75 4.32 4.81 2jx2A10 LYS 82 HB2 0.00 -0.07 0.08 -0.04 1.87 1.84 2jx2A10 LYS 82 HB3 0.02 -0.07 0.13 -0.04 1.79 1.82 2jx2A10 LYS 82 HG2 0.03 0.12 -0.06 -0.04 1.46 1.51 2jx2A10 LYS 82 HG3 0.03 -0.06 -0.17 -0.04 1.46 1.22 2jx2A10 LYS 82 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 2jx2A10 LYS 82 HD3 0.01 0.02 0.03 -0.04 1.68 1.69 2jx2A10 LYS 82 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 2jx2A10 LYS 82 HE3 0.01 0.03 0.00 -0.04 2.99 3.00 2jx2A10 MET 83 H 0.04 0.23 0.15 -0.55 8.47 8.34 2jx2A10 MET 83 HA 0.08 0.17 0.48 -0.75 4.52 4.49 2jx2A10 MET 83 HB2 0.03 0.01 0.08 -0.04 2.15 2.23 2jx2A10 MET 83 HB3 0.04 0.04 0.07 -0.04 2.03 2.15 2jx2A10 MET 83 HG2 0.05 0.05 -0.01 -0.04 2.63 2.68 2jx2A10 MET 83 HG3 0.04 0.00 0.02 -0.04 2.56 2.58 2jx2A10 MET 83 HE3 0.03 0.08 -0.09 -0.04 2.10 2.07 2jx2A10 GLU 84 H 0.01 0.05 -0.17 -0.55 8.60 7.95 2jx2A10 GLU 84 HA 0.01 0.14 0.48 -0.75 4.29 4.16 2jx2A10 GLU 84 HB2 -0.01 -0.04 0.08 -0.04 2.09 2.08 2jx2A10 GLU 84 HB3 -0.01 0.09 0.01 -0.04 1.99 2.05 2jx2A10 GLU 84 HG2 0.01 0.06 0.02 -0.04 2.34 2.39 2jx2A10 GLU 84 HG3 0.01 -0.09 0.06 -0.04 2.34 2.27 2jx2A10 SER 85 H -0.06 0.05 -0.22 -0.55 8.46 7.68 2jx2A10 SER 85 HA -0.13 0.18 0.39 -0.75 4.49 4.17 2jx2A10 SER 85 HB2 -0.46 -0.00 -0.03 -0.04 3.95 3.42 2jx2A10 SER 85 HB3 -0.54 0.22 -0.07 -0.04 3.93 3.50 2jx2A10 ALA 86 H -0.05 0.12 -0.69 -0.55 8.40 7.24 2jx2A10 ALA 86 HA 0.29 0.09 0.47 -0.75 4.34 4.44 2jx2A10 ALA 86 HB3 0.24 0.04 0.04 -0.04 1.41 1.69 2jx2A10 ASP 87 H 0.02 0.37 -0.15 -0.55 8.40 8.08 2jx2A10 ASP 87 HA 0.04 0.04 0.44 -0.75 4.63 4.40 2jx2A10 ASP 87 HB2 0.03 0.03 0.15 -0.04 2.71 2.88 2jx2A10 ASP 87 HB3 0.02 0.09 0.15 -0.04 2.70 2.92 2jx2A10 GLN 88 H 0.02 0.38 -0.29 -0.55 8.47 8.04 2jx2A10 GLN 88 HA 0.08 0.08 0.51 -0.75 4.36 4.29 2jx2A10 GLN 88 HB2 0.07 -0.01 0.08 -0.04 2.15 2.25 2jx2A10 GLN 88 HB3 0.19 0.12 0.10 -0.04 2.02 2.38 2jx2A10 GLN 88 HG2 0.45 -0.00 -0.12 -0.04 2.40 2.68 2jx2A10 GLN 88 HG3 0.13 -0.02 0.05 -0.04 2.39 2.50 2jx2A10 GLN 88 HE21 -0.07 -0.01 -0.03 -0.04 6.97 6.82 2jx2A10 GLN 88 HE22 -0.10 0.00 -0.03 -0.04 7.69 7.53 2jx2A10 ALA 89 H -0.02 0.35 -0.21 -0.55 8.40 7.97 2jx2A10 ALA 89 HA -1.97 0.09 0.54 -0.75 4.34 2.25 2jx2A10 ALA 89 HB3 -0.22 0.05 0.09 -0.04 1.41 1.29 2jx2A10 VAL 90 H -0.01 0.62 -0.15 -0.55 8.24 8.15 2jx2A10 VAL 90 HA 0.01 0.00 0.45 -0.75 4.13 3.84 2jx2A10 VAL 90 HB 0.04 0.03 0.13 -0.04 2.12 2.28 2jx2A10 VAL 90 HG13 0.04 -0.03 -0.13 -0.04 0.97 0.82 2jx2A10 VAL 90 HG23 0.12 -0.03 -0.04 -0.04 0.95 0.96 2jx2A10 ALA 91 H -0.01 0.37 -0.26 -0.55 8.40 7.94 2jx2A10 ALA 91 HA 0.01 0.06 0.52 -0.75 4.34 4.17 2jx2A10 ALA 91 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 2jx2A10 GLU 92 H -0.04 0.28 -0.30 -0.55 8.60 8.00 2jx2A10 GLU 92 HA 0.05 0.07 0.54 -0.75 4.29 4.20 2jx2A10 GLU 92 HB2 0.33 0.19 0.20 -0.04 2.09 2.78 2jx2A10 GLU 92 HB3 0.12 -0.04 0.10 -0.04 1.99 2.12 2jx2A10 GLU 92 HG2 0.13 -0.02 0.05 -0.04 2.34 2.46 2jx2A10 GLU 92 HG3 0.29 -0.07 -0.00 -0.04 2.34 2.52 2jx2A10 LEU 93 H -0.30 0.52 -0.04 -0.55 8.37 8.01 2jx2A10 LEU 93 HA -0.13 -0.02 0.41 -0.75 4.35 3.86 2jx2A10 LEU 93 HB2 -0.23 0.13 0.14 -0.04 1.64 1.64 2jx2A10 LEU 93 HB3 -0.20 -0.16 -0.04 -0.04 1.64 1.21 2jx2A10 LEU 93 HG -0.89 -0.03 0.14 -0.04 1.64 0.82 2jx2A10 LEU 93 HD13 -1.44 -0.03 -0.11 -0.04 0.93 -0.68 2jx2A10 LEU 93 HD23 -0.31 -0.01 0.02 -0.04 0.89 0.55 2jx2A10 ASN 94 H -0.06 0.29 -0.34 -0.55 8.53 7.88 2jx2A10 ASN 94 HA 0.01 -0.06 0.58 -0.75 4.76 4.53 2jx2A10 ASN 94 HB2 0.01 0.01 0.31 -0.04 2.88 3.16 2jx2A10 ASN 94 HB3 0.00 0.07 0.21 -0.04 2.79 3.03 2jx2A10 ASN 94 HD21 0.02 0.02 0.06 -0.04 7.03 7.09 2jx2A10 ASN 94 HD22 0.02 -0.08 0.07 -0.04 7.74 7.71 2jx2A10 GLY 95 H 0.01 0.16 0.35 -0.55 8.43 8.40 2jx2A10 GLY 95 HA2 0.01 -0.09 0.37 -0.51 4.01 3.79 2jx2A10 GLY 95 HA3 0.01 0.12 0.63 -0.51 4.01 4.26 2jx2A10 THR 96 H 0.01 0.20 0.14 -0.55 8.28 8.08 2jx2A10 THR 96 HA 0.01 0.14 0.96 -0.75 4.39 4.74 2jx2A10 THR 96 HB 0.00 -0.09 0.05 -0.04 4.32 4.24 2jx2A10 THR 96 HG23 -0.00 0.03 -0.34 -0.04 1.22 0.87 2jx2A10 GLN 97 H 0.01 0.21 0.20 -0.55 8.47 8.33 2jx2A10 GLN 97 HA 0.01 0.09 1.19 -0.75 4.36 4.89 2jx2A10 GLN 97 HB2 0.01 -0.06 -0.04 -0.04 2.15 2.01 2jx2A10 GLN 97 HB3 0.01 0.01 0.10 -0.04 2.02 2.09 2jx2A10 GLN 97 HG2 0.01 0.06 -0.10 -0.04 2.40 2.32 2jx2A10 GLN 97 HG3 0.01 -0.08 -0.20 -0.04 2.39 2.08 2jx2A10 GLN 97 HE21 0.01 -0.11 -0.32 -0.04 6.97 6.51 2jx2A10 GLN 97 HE22 0.01 -0.02 -0.12 -0.04 7.69 7.51 2jx2A10 VAL 98 H 0.00 0.55 0.22 -0.55 8.24 8.46 2jx2A10 VAL 98 HA -0.00 0.17 0.51 -0.75 4.13 4.05 2jx2A10 VAL 98 HB -0.01 -0.21 0.16 -0.04 2.12 2.02 2jx2A10 VAL 98 HG13 -0.00 0.04 0.08 -0.04 0.97 1.05 2jx2A10 VAL 98 HG23 -0.01 0.02 -0.12 -0.04 0.95 0.80 2jx2A10 GLU 99 H -0.00 0.11 0.14 -0.55 8.60 8.30 2jx2A10 GLU 99 HA -0.00 0.12 0.41 -0.75 4.29 4.07 2jx2A10 GLU 99 HB2 -0.00 -0.07 0.10 -0.04 2.09 2.08 2jx2A10 GLU 99 HB3 -0.00 0.04 0.04 -0.04 1.99 2.04 2jx2A10 GLU 99 HG2 -0.00 0.06 0.06 -0.04 2.34 2.42 2jx2A10 GLU 99 HG3 -0.00 -0.05 0.11 -0.04 2.34 2.36 2jx2A10 SER 100 H -0.00 -0.08 -0.20 -0.55 8.46 7.63 2jx2A10 SER 100 HA 0.00 0.20 0.48 -0.75 4.49 4.42 2jx2A10 SER 100 HB2 -0.00 -0.09 -0.21 -0.04 3.95 3.60 2jx2A10 SER 100 HB3 0.00 -0.03 0.13 -0.04 3.93 4.00 2jx2A10 VAL 101 H 0.00 0.05 -0.06 -0.55 8.24 7.68 2jx2A10 VAL 101 HA 0.01 0.24 0.84 -0.75 4.13 4.46 2jx2A10 VAL 101 HB -0.01 -0.06 -0.00 -0.04 2.12 2.01 2jx2A10 VAL 101 HG13 -0.02 0.08 0.15 -0.04 0.97 1.14 2jx2A10 VAL 101 HG23 -0.01 0.00 -0.26 -0.04 0.95 0.64 2jx2A10 GLN 102 H 0.02 0.17 0.23 -0.55 8.47 8.34 2jx2A10 GLN 102 HA 0.02 0.24 1.14 -0.75 4.36 5.00 2jx2A10 GLN 102 HB2 0.05 -0.04 0.07 -0.04 2.15 2.18 2jx2A10 GLN 102 HB3 0.04 0.09 0.04 -0.04 2.02 2.14 2jx2A10 GLN 102 HG2 0.02 0.09 -0.13 -0.04 2.40 2.34 2jx2A10 GLN 102 HG3 0.02 -0.12 -0.35 -0.04 2.39 1.90 2jx2A10 GLN 102 HE21 0.01 0.02 -0.10 -0.04 6.97 6.87 2jx2A10 GLN 102 HE22 0.02 -0.01 -0.06 -0.04 7.69 7.60 2jx2A10 LEU 103 H 0.02 0.56 0.37 -0.55 8.37 8.77 2jx2A10 LEU 103 HA 0.04 0.37 1.21 -0.75 4.35 5.22 2jx2A10 LEU 103 HB2 -0.00 -0.04 0.03 -0.04 1.64 1.59 2jx2A10 LEU 103 HB3 0.01 0.06 -0.03 -0.04 1.64 1.64 2jx2A10 LEU 103 HG -0.01 0.26 0.10 -0.04 1.64 1.95 2jx2A10 LEU 103 HD13 -0.02 -0.04 -0.14 -0.04 0.93 0.69 2jx2A10 LEU 103 HD23 0.03 -0.02 -0.12 -0.04 0.89 0.74 2jx2A10 LYS 104 H 0.12 0.54 0.37 -0.55 8.42 8.90 2jx2A10 LYS 104 HA 0.06 0.12 1.06 -0.75 4.32 4.80 2jx2A10 LYS 104 HB2 0.16 -0.04 0.13 -0.04 1.87 2.08 2jx2A10 LYS 104 HB3 0.07 0.04 0.02 -0.04 1.79 1.87 2jx2A10 LYS 104 HG2 0.05 0.04 -0.11 -0.04 1.46 1.41 2jx2A10 LYS 104 HG3 0.13 -0.02 -0.27 -0.04 1.46 1.25 2jx2A10 LYS 104 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.57 2jx2A10 LYS 104 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 2jx2A10 LYS 104 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 2jx2A10 LYS 104 HE3 0.06 -0.01 -0.11 -0.04 2.99 2.89 2jx2A10 VAL 105 H 0.06 0.17 0.22 -0.55 8.24 8.14 2jx2A10 VAL 105 HA 0.10 0.32 1.13 -0.75 4.13 4.92 2jx2A10 VAL 105 HB 0.05 0.09 0.22 -0.04 2.12 2.44 2jx2A10 VAL 105 HG13 0.12 0.01 -0.02 -0.04 0.97 1.03 2jx2A10 VAL 105 HG23 0.05 -0.02 -0.20 -0.04 0.95 0.73 2jx2A10 ASN 106 H 0.18 0.73 0.38 -0.55 8.53 9.27 2jx2A10 ASN 106 HA 0.06 0.19 0.87 -0.75 4.76 5.13 2jx2A10 ASN 106 HB2 0.13 -0.01 -0.04 -0.04 2.88 2.92 2jx2A10 ASN 106 HB3 -0.01 -0.05 0.13 -0.04 2.79 2.81 2jx2A10 ASN 106 HD21 -0.12 -0.01 -0.11 -0.04 7.03 6.75 2jx2A10 ASN 106 HD22 0.00 -0.01 -0.13 -0.04 7.74 7.56 2jx2A10 ILE 107 H 0.03 0.17 0.16 -0.55 8.25 8.06 2jx2A10 ILE 107 HA 0.08 0.16 0.98 -0.75 4.18 4.64 2jx2A10 ILE 107 HB 0.03 -0.02 0.10 -0.04 1.89 1.95 2jx2A10 ILE 107 HG12 0.05 0.06 -0.10 -0.04 1.49 1.46 2jx2A10 ILE 107 HG13 0.04 -0.05 -0.10 -0.04 1.21 1.05 2jx2A10 ILE 107 HG23 0.04 0.05 -0.05 -0.04 0.93 0.93 2jx2A10 ILE 107 HD13 0.03 0.00 -0.02 -0.04 0.88 0.85 2jx2A10 ALA 108 H 0.10 0.25 0.11 -0.55 8.40 8.32 2jx2A10 ALA 108 HA 0.07 0.17 0.80 -0.75 4.34 4.62 2jx2A10 ALA 108 HB3 0.24 -0.00 -0.14 -0.04 1.41 1.47 2jx2A10 ARG 109 H 0.04 0.08 0.06 -0.55 8.46 8.09 2jx2A10 ARG 109 HA 0.01 -0.00 0.32 -0.75 4.34 3.92 2jx2A10 ARG 109 HB2 0.00 -0.00 0.11 -0.04 1.90 1.96 2jx2A10 ARG 109 HB3 -0.00 -0.02 0.01 -0.04 1.80 1.74 2jx2A10 ARG 109 HG2 0.00 0.23 -0.13 -0.04 1.67 1.73 2jx2A10 ARG 109 HG3 0.00 -0.04 0.06 -0.04 1.67 1.64 2jx2A10 ARG 109 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.14 2jx2A10 ARG 109 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.11 2jx2A10 LYS 110 H 0.01 0.05 0.14 -0.55 8.42 8.07 2jx2A10 LYS 110 HA 0.03 0.03 0.36 -0.75 4.32 3.98 2jx2A10 LYS 110 HB2 0.01 -0.02 0.08 -0.04 1.87 1.90 2jx2A10 LYS 110 HB3 0.02 -0.00 -0.12 -0.04 1.79 1.65 2jx2A10 LYS 110 HG2 0.02 0.02 0.06 -0.04 1.46 1.53 2jx2A10 LYS 110 HG3 0.02 -0.04 0.12 -0.04 1.46 1.52 2jx2A10 LYS 110 HD2 0.01 -0.02 0.08 -0.04 1.69 1.72 2jx2A10 LYS 110 HD3 0.02 0.13 0.15 -0.04 1.68 1.94 2jx2A10 LYS 110 HE2 0.01 -0.01 0.04 -0.04 2.99 3.00 2jx2A10 LYS 110 HE3 0.01 0.00 0.06 -0.04 2.99 3.02 2jx2A10 GLN 111 H 0.02 0.03 0.07 -0.55 8.47 8.04 2jx2A10 GLN 111 HA -0.01 0.20 0.43 -0.75 4.36 4.23 2jx2A10 GLN 111 HB2 -0.01 0.01 0.02 -0.04 2.15 2.13 2jx2A10 GLN 111 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 2jx2A10 GLN 111 HG2 0.01 -0.05 0.07 -0.04 2.40 2.40 2jx2A10 GLN 111 HG3 0.01 -0.10 -0.21 -0.04 2.39 2.05 2jx2A10 GLN 111 HE21 0.01 0.09 -0.27 -0.04 6.97 6.76 2jx2A10 GLN 111 HE22 0.02 -0.06 -0.22 -0.04 7.69 7.39 2jx2A10 PRO 112 HA -0.00 0.13 0.45 -0.51 4.44 4.51 2jx2A10 PRO 112 HB2 -0.01 0.08 -0.04 -0.04 2.28 2.26 2jx2A10 PRO 112 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 2jx2A10 PRO 112 HG2 -0.02 0.01 0.09 -0.04 2.03 2.08 2jx2A10 PRO 112 HG3 -0.02 0.09 0.07 -0.04 2.03 2.13 2jx2A10 PRO 112 HD2 -0.02 0.07 0.21 -0.04 3.68 3.90 2jx2A10 PRO 112 HD3 -0.02 0.25 0.19 -0.04 3.65 4.03 2jx2A10 MET 113 H -0.01 0.13 -0.08 -0.55 8.47 7.97 2jx2A10 MET 113 HA -0.00 0.06 0.32 -0.75 4.52 4.15 2jx2A10 MET 113 HB2 0.00 -0.03 -0.07 -0.04 2.15 2.01 2jx2A10 MET 113 HB3 0.00 0.07 0.05 -0.04 2.03 2.12 2jx2A10 MET 113 HG2 -0.01 0.05 0.04 -0.04 2.63 2.68 2jx2A10 MET 113 HG3 -0.01 -0.10 0.08 -0.04 2.56 2.49 2jx2A10 MET 113 HE3 -0.00 -0.03 -0.08 -0.04 2.10 1.94 2jx2A10 LEU 114 H 0.00 -0.16 -0.95 -0.55 8.37 6.72 2jx2A10 LEU 114 HA 0.01 0.10 0.32 -0.75 4.35 4.02 2jx2A10 LEU 114 HB2 0.01 0.19 -0.05 -0.04 1.64 1.75 2jx2A10 LEU 114 HB3 0.01 -0.00 -0.13 -0.04 1.64 1.48 2jx2A10 LEU 114 HG 0.01 -0.07 0.04 -0.04 1.64 1.58 2jx2A10 LEU 114 HD13 0.01 0.01 -0.21 -0.04 0.93 0.70 2jx2A10 LEU 114 HD23 0.02 -0.05 -0.21 -0.04 0.89 0.61 2jx2A10 ASP 115 H 0.00 0.16 0.08 -0.55 8.40 8.10 2jx2A10 ASP 115 HA 0.01 0.13 0.23 -0.75 4.63 4.24 2jx2A10 ASP 115 HB2 0.01 0.09 -0.15 -0.04 2.71 2.62 2jx2A10 ASP 115 HB3 0.01 -0.07 0.22 -0.04 2.70 2.82 2jx2A10 ALA 116 H 0.01 0.03 -0.52 -0.55 8.40 7.38 2jx2A10 ALA 116 HA 0.03 -0.05 0.20 -0.75 4.34 3.76 2jx2A10 ALA 116 HB3 0.03 -0.09 0.09 -0.04 1.41 1.40 2jx2A10 ALA 117 H 0.02 0.30 0.35 -0.55 8.40 8.53 2jx2A10 ALA 117 HA 0.02 0.12 0.54 -0.75 4.34 4.28 2jx2A10 ALA 117 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 2jx2A10 THR 118 H 0.02 0.40 0.21 -0.55 8.28 8.36 2jx2A10 THR 118 HA 0.01 0.03 0.48 -0.75 4.39 4.16 2jx2A10 THR 118 HB 0.01 0.01 0.15 -0.04 4.32 4.45 2jx2A10 THR 118 HG23 0.01 0.08 0.20 -0.04 1.22 1.48 2jx2A10 GLY 119 H 0.01 0.04 -0.63 -0.55 8.43 7.31 2jx2A10 GLY 119 HA2 0.01 0.11 0.29 -0.51 4.01 3.91 2jx2A10 GLY 119 HA3 0.01 -0.00 0.19 -0.51 4.01 3.70 2jx2A10 LYS 120 H 0.01 0.30 -0.36 -0.55 8.42 7.82 2jx2A10 LYS 120 HA 0.01 -0.01 0.34 -0.75 4.32 3.90 2jx2A10 LYS 120 HB2 0.01 -0.04 0.15 -0.04 1.87 1.95 2jx2A10 LYS 120 HB3 0.01 -0.00 0.06 -0.04 1.79 1.82 2jx2A10 LYS 120 HG2 0.01 -0.07 -0.00 -0.04 1.46 1.36 2jx2A10 LYS 120 HG3 0.01 0.04 -0.09 -0.04 1.46 1.38 2jx2A10 LYS 120 HD2 0.01 0.04 0.10 -0.04 1.69 1.80 2jx2A10 LYS 120 HD3 0.01 -0.04 0.06 -0.04 1.68 1.66 2jx2A10 LYS 120 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 2jx2A10 LYS 120 HE3 0.01 -0.02 0.02 -0.04 2.99 2.95 2jx2A10 SER 121 H 0.01 0.34 -0.48 -0.55 8.46 7.78 2jx2A10 SER 121 HA 0.01 0.20 0.74 -0.75 4.49 4.69 2jx2A10 SER 121 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 2jx2A10 SER 121 HB3 0.01 -0.02 0.07 -0.04 3.93 3.94