============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 6 1.000 54.838 6.418 24.635 -99.200 -91.000 PHE 21 1.000 38.483 13.897 14.370 -99.200 -91.000 PHE 36 1.000 42.540 12.294 28.427 -99.200 -91.000 PHE 38 1.000 40.620 19.568 28.121 -99.200 -91.000 TYR 47 0.840 43.545 13.658 18.535 -99.200 -91.000 PHE 64 1.000 40.273 -1.016 26.264 -99.200 -91.000 HIS 75 0.900 53.732 -5.023 18.010 -99.200 -91.000 HIS 96 0.900 33.280 -1.295 26.177 -99.200 -91.000 PHE 99 1.000 30.178 7.091 29.289 -99.200 -91.000 TYR 107 0.840 37.059 12.697 26.829 -99.200 -91.000 PHE 113 1.000 43.177 3.071 28.750 -99.200 -91.000 PHE 121 1.000 47.135 7.969 29.557 -99.200 -91.000 TRP 123 1.040 45.066 10.582 23.478 -99.200 -91.000 TRP6 123 1.020 44.379 8.385 23.949 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oogA1 MET 1 HA 0.00 -0.16 0.19 -0.75 4.52 3.80 1oogA1 MET 1 HB2 0.02 0.07 -0.08 -0.04 2.15 2.11 1oogA1 MET 1 HB3 0.00 0.11 -0.18 -0.04 2.03 1.92 1oogA1 MET 1 HG2 0.08 0.05 -0.38 -0.04 2.63 2.35 1oogA1 MET 1 HG3 0.07 -0.12 -0.19 -0.04 2.56 2.28 1oogA1 MET 1 HE3 0.07 0.02 -0.27 -0.04 2.10 1.88 1oogA1 THR 2 H 0.01 0.05 0.10 -0.55 8.28 7.89 1oogA1 THR 2 HA 0.00 0.21 0.87 -0.75 4.39 4.72 1oogA1 THR 2 HB 0.01 -0.07 0.21 -0.04 4.32 4.43 1oogA1 THR 2 HG23 0.00 0.05 0.07 -0.04 1.22 1.31 1oogA1 MET 3 H 0.02 0.18 0.19 -0.55 8.47 8.30 1oogA1 MET 3 HA 0.08 0.16 0.43 -0.75 4.52 4.44 1oogA1 MET 3 HB2 0.01 0.02 0.14 -0.04 2.15 2.29 1oogA1 MET 3 HB3 0.03 -0.02 0.10 -0.04 2.03 2.09 1oogA1 MET 3 HG2 0.04 0.04 -0.01 -0.04 2.63 2.66 1oogA1 MET 3 HG3 0.09 -0.01 -0.15 -0.04 2.56 2.45 1oogA1 MET 3 HE3 -0.04 -0.01 0.01 -0.04 2.10 2.02 1oogA1 GLU 4 H 0.04 0.07 -0.08 -0.55 8.60 8.08 1oogA1 GLU 4 HA 0.03 0.11 0.44 -0.75 4.29 4.11 1oogA1 GLU 4 HB2 0.02 -0.01 0.11 -0.04 2.09 2.17 1oogA1 GLU 4 HB3 0.02 -0.01 0.03 -0.04 1.99 1.99 1oogA1 GLU 4 HG2 0.01 0.03 -0.06 -0.04 2.34 2.27 1oogA1 GLU 4 HG3 0.01 0.02 0.05 -0.04 2.34 2.38 1oogA1 GLN 5 H 0.04 0.00 -0.29 -0.55 8.47 7.67 1oogA1 GLN 5 HA 0.01 0.05 0.42 -0.75 4.36 4.09 1oogA1 GLN 5 HB2 0.04 0.03 0.07 -0.04 2.15 2.26 1oogA1 GLN 5 HB3 0.03 0.10 -0.02 -0.04 2.02 2.09 1oogA1 GLN 5 HG2 0.01 0.05 0.02 -0.04 2.40 2.44 1oogA1 GLN 5 HG3 0.02 -0.12 0.03 -0.04 2.39 2.27 1oogA1 GLN 5 HE21 0.01 0.05 0.02 -0.04 6.97 7.00 1oogA1 GLN 5 HE22 0.01 0.00 0.01 -0.04 7.69 7.66 1oogA1 PHE 6 H 0.16 0.45 -0.28 -0.55 8.34 8.12 1oogA1 PHE 6 HA -0.03 0.11 0.37 -0.75 4.62 4.32 1oogA1 PHE 6 HB2 -0.03 0.05 -0.00 -0.04 3.15 3.13 1oogA1 PHE 6 HB3 -0.02 0.00 0.17 -0.04 3.06 3.17 1oogA1 PHE 6 HD2 -0.04 0.09 -0.01 -0.04 7.28 7.28 1oogA1 PHE 6 HE2 -0.07 0.05 -0.02 -0.04 7.38 7.29 1oogA1 PHE 6 HZ -0.11 0.06 -0.02 -0.04 7.32 7.21 1oogA1 LEU 7 H 0.08 0.55 -0.07 -0.55 8.37 8.39 1oogA1 LEU 7 HA -0.26 0.06 0.37 -0.75 4.35 3.77 1oogA1 LEU 7 HB2 0.01 0.03 0.15 -0.04 1.64 1.79 1oogA1 LEU 7 HB3 -0.02 -0.03 0.04 -0.04 1.64 1.58 1oogA1 LEU 7 HG 0.18 0.10 0.08 -0.04 1.64 1.96 1oogA1 LEU 7 HD13 0.05 -0.03 -0.04 -0.04 0.93 0.86 1oogA1 LEU 7 HD23 0.08 0.00 -0.01 -0.04 0.89 0.92 1oogA1 THR 8 H -0.05 0.45 -0.20 -0.55 8.28 7.93 1oogA1 THR 8 HA -0.06 0.01 0.52 -0.75 4.39 4.10 1oogA1 THR 8 HB -0.03 0.12 0.14 -0.04 4.32 4.51 1oogA1 THR 8 HG23 -0.03 -0.02 -0.06 -0.04 1.22 1.07 1oogA1 SER 9 H -0.13 0.56 -0.20 -0.55 8.46 8.14 1oogA1 SER 9 HA -0.08 -0.06 0.40 -0.75 4.49 3.99 1oogA1 SER 9 HB2 -0.08 -0.05 0.08 -0.04 3.95 3.86 1oogA1 SER 9 HB3 -0.06 0.08 0.12 -0.04 3.93 4.03 1oogA1 LEU 10 H -0.31 0.44 -0.38 -0.55 8.37 7.57 1oogA1 LEU 10 HA -0.25 -0.00 0.39 -0.75 4.35 3.73 1oogA1 LEU 10 HB2 -0.19 0.11 0.09 -0.04 1.64 1.61 1oogA1 LEU 10 HB3 -0.18 -0.00 -0.06 -0.04 1.64 1.36 1oogA1 LEU 10 HG -0.73 0.23 0.05 -0.04 1.64 1.16 1oogA1 LEU 10 HD13 -0.23 -0.00 -0.07 -0.04 0.93 0.58 1oogA1 LEU 10 HD23 -0.50 -0.03 -0.18 -0.04 0.89 0.14 1oogA1 ASP 11 H -0.10 0.32 -0.16 -0.55 8.40 7.91 1oogA1 ASP 11 HA -0.03 0.06 0.56 -0.75 4.63 4.48 1oogA1 ASP 11 HB2 -0.04 0.15 0.16 -0.04 2.71 2.94 1oogA1 ASP 11 HB3 -0.02 -0.06 0.05 -0.04 2.70 2.63 1oogA1 MET 12 H -0.06 0.39 -0.17 -0.55 8.47 8.08 1oogA1 MET 12 HA -0.02 0.00 0.32 -0.75 4.52 4.07 1oogA1 MET 12 HB2 -0.05 0.11 0.15 -0.04 2.15 2.32 1oogA1 MET 12 HB3 -0.02 -0.02 0.02 -0.04 2.03 1.96 1oogA1 MET 12 HG2 -0.02 -0.05 -0.01 -0.04 2.63 2.51 1oogA1 MET 12 HG3 -0.04 0.14 0.01 -0.04 2.56 2.63 1oogA1 MET 12 HE3 -0.02 0.01 -0.08 -0.04 2.10 1.96 1oogA1 ILE 13 H -0.07 0.66 -0.09 -0.55 8.25 8.20 1oogA1 ILE 13 HA -0.04 0.04 0.42 -0.75 4.18 3.85 1oogA1 ILE 13 HB -0.13 0.10 0.18 -0.04 1.89 2.00 1oogA1 ILE 13 HG12 -0.08 -0.01 0.01 -0.04 1.49 1.36 1oogA1 ILE 13 HG13 -0.08 -0.02 0.05 -0.04 1.21 1.12 1oogA1 ILE 13 HG23 -0.15 -0.02 -0.09 -0.04 0.93 0.63 1oogA1 ILE 13 HD13 -0.15 0.00 -0.09 -0.04 0.88 0.60 1oogA1 ARG 14 H -0.01 0.59 -0.10 -0.55 8.46 8.39 1oogA1 ARG 14 HA 0.21 -0.07 0.40 -0.75 4.34 4.13 1oogA1 ARG 14 HB2 0.10 0.26 0.16 -0.04 1.90 2.39 1oogA1 ARG 14 HB3 0.05 0.11 0.17 -0.04 1.80 2.09 1oogA1 ARG 14 HG2 0.11 -0.09 -0.15 -0.04 1.67 1.49 1oogA1 ARG 14 HG3 0.21 -0.10 0.04 -0.04 1.67 1.78 1oogA1 ARG 14 HD2 0.03 0.01 -0.01 -0.04 3.22 3.21 1oogA1 ARG 14 HD3 0.01 -0.12 -0.04 -0.04 3.22 3.03 1oogA1 SER 15 H 0.03 0.51 -0.36 -0.55 8.46 8.09 1oogA1 SER 15 HA 0.05 -0.05 0.28 -0.75 4.49 4.01 1oogA1 SER 15 HB2 0.02 -0.09 0.09 -0.04 3.95 3.93 1oogA1 SER 15 HB3 0.01 0.07 0.12 -0.04 3.93 4.10 1oogA1 GLY 16 H 0.04 0.46 -0.47 -0.55 8.43 7.92 1oogA1 GLY 16 HA2 0.03 0.05 0.56 -0.51 4.01 4.14 1oogA1 GLY 16 HA3 0.03 0.03 0.30 -0.51 4.01 3.85 1oogA1 CYS 17 H 0.14 0.41 -0.19 -0.55 8.50 8.31 1oogA1 CYS 17 HA 0.17 0.17 0.97 -0.75 4.58 5.14 1oogA1 CYS 17 HB2 0.15 0.07 0.07 -0.04 2.97 3.23 1oogA1 CYS 17 HB3 0.24 -0.09 -0.05 -0.04 2.97 3.02 1oogA1 ALA 18 H 0.30 0.70 0.24 -0.55 8.40 9.09 1oogA1 ALA 18 HA 0.35 -0.05 0.31 -0.75 4.34 4.19 1oogA1 ALA 18 HB3 0.08 -0.00 0.05 -0.04 1.41 1.50 1oogA1 PRO 19 HA 0.03 0.06 0.45 -0.51 4.44 4.48 1oogA1 PRO 19 HB2 0.00 0.05 -0.13 -0.04 2.28 2.16 1oogA1 PRO 19 HB3 0.01 -0.03 0.07 -0.04 2.02 2.03 1oogA1 PRO 19 HG2 0.03 0.18 0.03 -0.04 2.03 2.23 1oogA1 PRO 19 HG3 0.03 -0.04 0.03 -0.04 2.03 2.01 1oogA1 PRO 19 HD2 0.09 0.11 -0.46 -0.04 3.68 3.38 1oogA1 PRO 19 HD3 0.09 0.06 0.02 -0.04 3.65 3.78 1oogA1 LYS 20 H -0.01 0.48 -0.49 -0.55 8.42 7.84 1oogA1 LYS 20 HA -0.22 0.05 0.57 -0.75 4.32 3.96 1oogA1 LYS 20 HB2 -0.80 0.00 0.01 -0.04 1.87 1.04 1oogA1 LYS 20 HB3 -0.67 0.00 0.09 -0.04 1.79 1.16 1oogA1 LYS 20 HG2 -0.13 0.00 -0.02 -0.04 1.46 1.27 1oogA1 LYS 20 HG3 -0.06 0.00 -0.03 -0.04 1.46 1.34 1oogA1 LYS 20 HD2 -0.02 0.00 0.06 -0.04 1.69 1.68 1oogA1 LYS 20 HD3 -0.11 0.00 0.03 -0.04 1.68 1.55 1oogA1 LYS 20 HE2 -0.02 0.00 0.03 -0.04 2.99 2.96 1oogA1 LYS 20 HE3 0.03 0.00 0.14 -0.04 2.99 3.12 1oogA1 PHE 21 H 0.05 0.54 -0.25 -0.55 8.34 8.13 1oogA1 PHE 21 HA 0.03 0.11 0.82 -0.75 4.62 4.83 1oogA1 PHE 21 HB2 0.06 0.05 -0.13 -0.04 3.15 3.09 1oogA1 PHE 21 HB3 0.04 -0.16 -0.04 -0.04 3.06 2.86 1oogA1 PHE 21 HD2 0.14 0.03 -0.06 -0.04 7.28 7.34 1oogA1 PHE 21 HE2 0.10 -0.02 -0.08 -0.04 7.38 7.34 1oogA1 PHE 21 HZ 0.07 0.02 -0.16 -0.04 7.32 7.20 1oogA1 LYS 22 H 0.19 0.10 0.09 -0.55 8.42 8.25 1oogA1 LYS 22 HA 0.05 0.21 0.83 -0.75 4.32 4.66 1oogA1 LYS 22 HB2 0.05 0.07 0.05 -0.04 1.87 1.99 1oogA1 LYS 22 HB3 0.06 -0.10 0.20 -0.04 1.79 1.91 1oogA1 LYS 22 HG2 0.02 -0.05 -0.18 -0.04 1.46 1.22 1oogA1 LYS 22 HG3 0.02 0.07 0.03 -0.04 1.46 1.53 1oogA1 LYS 22 HD2 0.02 0.04 0.01 -0.04 1.69 1.71 1oogA1 LYS 22 HD3 0.02 -0.06 0.01 -0.04 1.68 1.61 1oogA1 LYS 22 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 1oogA1 LYS 22 HE3 0.01 0.04 -0.01 -0.04 2.99 2.98 1oogA1 LEU 23 H 0.02 0.34 0.08 -0.55 8.37 8.27 1oogA1 LEU 23 HA -0.01 0.07 0.86 -0.75 4.35 4.52 1oogA1 LEU 23 HB2 -0.06 0.07 -0.11 -0.04 1.64 1.50 1oogA1 LEU 23 HB3 -0.11 -0.01 -0.07 -0.04 1.64 1.40 1oogA1 LEU 23 HG 0.09 -0.07 -0.64 -0.04 1.64 0.98 1oogA1 LEU 23 HD13 -0.20 0.04 -0.10 -0.04 0.93 0.63 1oogA1 LEU 23 HD23 -0.09 0.04 -0.27 -0.04 0.89 0.53 1oogA1 LYS 24 H -0.03 0.13 0.15 -0.55 8.42 8.11 1oogA1 LYS 24 HA -0.03 0.21 0.84 -0.75 4.32 4.59 1oogA1 LYS 24 HB2 -0.04 -0.05 0.17 -0.04 1.87 1.91 1oogA1 LYS 24 HB3 -0.05 -0.03 0.07 -0.04 1.79 1.74 1oogA1 LYS 24 HG2 -0.02 0.09 -0.03 -0.04 1.46 1.46 1oogA1 LYS 24 HG3 -0.01 -0.02 -0.01 -0.04 1.46 1.38 1oogA1 LYS 24 HD2 -0.02 0.00 0.02 -0.04 1.69 1.65 1oogA1 LYS 24 HD3 -0.03 0.02 0.01 -0.04 1.68 1.64 1oogA1 LYS 24 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.95 1oogA1 LYS 24 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.92 1oogA1 THR 25 H -0.04 0.25 0.17 -0.55 8.28 8.11 1oogA1 THR 25 HA -0.05 0.12 0.39 -0.75 4.39 4.10 1oogA1 THR 25 HB -0.03 -0.03 0.12 -0.04 4.32 4.34 1oogA1 THR 25 HG23 -0.03 0.03 -0.05 -0.04 1.22 1.12 1oogA1 GLU 26 H -0.06 0.09 -0.14 -0.55 8.60 7.95 1oogA1 GLU 26 HA -0.08 0.12 0.40 -0.75 4.29 3.97 1oogA1 GLU 26 HB2 -0.13 0.08 0.02 -0.04 2.09 2.02 1oogA1 GLU 26 HB3 -0.08 0.03 0.07 -0.04 1.99 1.98 1oogA1 GLU 26 HG2 -0.13 -0.06 -0.07 -0.04 2.34 2.04 1oogA1 GLU 26 HG3 -0.12 0.09 -0.04 -0.04 2.34 2.22 1oogA1 ASP 27 H -0.10 0.12 -0.37 -0.55 8.40 7.50 1oogA1 ASP 27 HA -0.36 0.12 0.39 -0.75 4.63 4.03 1oogA1 ASP 27 HB2 -0.02 0.08 0.18 -0.04 2.71 2.91 1oogA1 ASP 27 HB3 0.15 0.02 0.02 -0.04 2.70 2.85 1oogA1 LEU 28 H -0.06 0.37 -0.08 -0.55 8.37 8.05 1oogA1 LEU 28 HA -0.00 0.03 0.36 -0.75 4.35 3.98 1oogA1 LEU 28 HB2 -0.05 0.06 0.12 -0.04 1.64 1.72 1oogA1 LEU 28 HB3 -0.03 0.08 -0.01 -0.04 1.64 1.64 1oogA1 LEU 28 HG -0.14 -0.02 -0.05 -0.04 1.64 1.38 1oogA1 LEU 28 HD13 -0.13 0.00 -0.10 -0.04 0.93 0.67 1oogA1 LEU 28 HD23 -0.44 0.00 -0.07 -0.04 0.89 0.34 1oogA1 ASP 29 H -0.04 0.57 -0.10 -0.55 8.40 8.28 1oogA1 ASP 29 HA 0.01 0.06 0.41 -0.75 4.63 4.36 1oogA1 ASP 29 HB2 -0.05 0.09 0.13 -0.04 2.71 2.83 1oogA1 ASP 29 HB3 -0.02 -0.01 -0.02 -0.04 2.70 2.60 1oogA1 ARG 30 H -0.07 0.38 -0.27 -0.55 8.46 7.95 1oogA1 ARG 30 HA 0.01 0.02 0.46 -0.75 4.34 4.08 1oogA1 ARG 30 HB2 -0.17 0.00 0.18 -0.04 1.90 1.87 1oogA1 ARG 30 HB3 0.06 0.00 0.06 -0.04 1.80 1.88 1oogA1 ARG 30 HG2 -0.09 -0.05 0.02 -0.04 1.67 1.51 1oogA1 ARG 30 HG3 -0.20 0.00 0.09 -0.04 1.67 1.51 1oogA1 ARG 30 HD2 -0.30 0.00 -0.08 -0.04 3.22 2.80 1oogA1 ARG 30 HD3 -0.22 -0.05 -0.04 -0.04 3.22 2.88 1oogA1 LEU 31 H 0.04 0.50 -0.06 -0.55 8.37 8.30 1oogA1 LEU 31 HA -0.20 0.02 0.27 -0.75 4.35 3.69 1oogA1 LEU 31 HB2 0.10 0.08 0.03 -0.04 1.64 1.81 1oogA1 LEU 31 HB3 -0.14 -0.07 -0.05 -0.04 1.64 1.35 1oogA1 LEU 31 HG -0.02 0.17 0.00 -0.04 1.64 1.75 1oogA1 LEU 31 HD13 -0.15 -0.03 -0.09 -0.04 0.93 0.62 1oogA1 LEU 31 HD23 -1.13 0.02 -0.11 -0.04 0.89 -0.38 1oogA1 ARG 32 H 0.10 0.49 -0.32 -0.55 8.46 8.17 1oogA1 ARG 32 HA 0.16 0.21 0.57 -0.75 4.34 4.52 1oogA1 ARG 32 HB2 0.08 0.06 0.15 -0.04 1.90 2.15 1oogA1 ARG 32 HB3 0.06 0.10 0.20 -0.04 1.80 2.11 1oogA1 ARG 32 HG2 0.02 -0.09 0.01 -0.04 1.67 1.58 1oogA1 ARG 32 HG3 0.04 -0.04 -0.10 -0.04 1.67 1.53 1oogA1 ARG 32 HD2 -0.02 -0.09 0.00 -0.04 3.22 3.07 1oogA1 ARG 32 HD3 0.03 -0.00 0.14 -0.04 3.22 3.35 1oogA1 VAL 33 H 0.11 0.35 -0.31 -0.55 8.24 7.83 1oogA1 VAL 33 HA 0.11 0.18 0.86 -0.75 4.13 4.52 1oogA1 VAL 33 HB 0.09 -0.05 0.20 -0.04 2.12 2.32 1oogA1 VAL 33 HG13 0.05 -0.00 -0.03 -0.04 0.97 0.95 1oogA1 VAL 33 HG23 0.08 0.01 0.04 -0.04 0.95 1.04 1oogA1 GLY 34 H 0.27 0.42 -0.38 -0.55 8.43 8.19 1oogA1 GLY 34 HA2 0.69 -0.04 0.22 -0.51 4.01 4.38 1oogA1 GLY 34 HA3 0.44 0.12 0.43 -0.51 4.01 4.49 1oogA1 ASP 35 H 0.21 0.58 -0.14 -0.55 8.40 8.51 1oogA1 ASP 35 HA 0.22 0.12 0.74 -0.75 4.63 4.96 1oogA1 ASP 35 HB2 0.13 0.07 -0.01 -0.04 2.71 2.86 1oogA1 ASP 35 HB3 0.13 0.02 0.16 -0.04 2.70 2.96 1oogA1 PHE 36 H 0.37 0.34 -0.02 -0.55 8.34 8.48 1oogA1 PHE 36 HA -0.03 0.15 0.63 -0.75 4.62 4.62 1oogA1 PHE 36 HB2 -0.12 0.09 0.04 -0.04 3.15 3.12 1oogA1 PHE 36 HB3 -0.22 -0.03 0.15 -0.04 3.06 2.93 1oogA1 PHE 36 HD2 -0.35 0.01 -0.27 -0.04 7.28 6.62 1oogA1 PHE 36 HE2 -0.27 0.02 -0.11 -0.04 7.38 6.98 1oogA1 PHE 36 HZ -0.87 -0.02 -0.12 -0.04 7.32 6.27 1oogA1 ASN 37 H 0.23 0.09 -0.43 -0.55 8.53 7.87 1oogA1 ASN 37 HA 0.09 0.14 0.45 -0.75 4.76 4.69 1oogA1 ASN 37 HB2 0.14 -0.00 0.11 -0.04 2.88 3.08 1oogA1 ASN 37 HB3 0.09 0.00 0.12 -0.04 2.79 2.97 1oogA1 ASN 37 HD21 0.09 0.10 0.02 -0.04 7.03 7.20 1oogA1 ASN 37 HD22 0.11 -0.01 0.03 -0.04 7.74 7.83 1oogA1 PHE 38 H -0.14 0.62 -0.20 -0.55 8.34 8.07 1oogA1 PHE 38 HA 0.01 0.08 0.36 -0.75 4.62 4.31 1oogA1 PHE 38 HB2 -0.01 -0.01 0.05 -0.04 3.15 3.14 1oogA1 PHE 38 HB3 -0.00 0.10 -0.13 -0.04 3.06 2.99 1oogA1 PHE 38 HD2 -0.02 0.03 -0.39 -0.04 7.28 6.86 1oogA1 PHE 38 HE2 -0.10 0.08 -0.04 -0.04 7.38 7.27 1oogA1 PHE 38 HZ -0.14 0.01 0.00 -0.04 7.32 7.16 1oogA1 PRO 39 HA -0.12 0.15 0.54 -0.51 4.44 4.50 1oogA1 PRO 39 HB2 -0.00 -0.04 0.03 -0.04 2.28 2.23 1oogA1 PRO 39 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 1oogA1 PRO 39 HG2 0.04 0.01 0.07 -0.04 2.03 2.10 1oogA1 PRO 39 HG3 0.02 0.06 0.04 -0.04 2.03 2.11 1oogA1 PRO 39 HD2 0.16 0.07 0.17 -0.04 3.68 4.04 1oogA1 PRO 39 HD3 0.10 0.15 0.14 -0.04 3.65 4.00 1oogA1 PRO 40 HA -0.19 0.07 0.74 -0.51 4.44 4.54 1oogA1 PRO 40 HB2 -0.58 0.01 -0.03 -0.04 2.28 1.64 1oogA1 PRO 40 HB3 -0.71 0.08 0.05 -0.04 2.02 1.41 1oogA1 PRO 40 HG2 -0.52 -0.04 0.05 -0.04 2.03 1.47 1oogA1 PRO 40 HG3 -1.33 0.06 0.05 -0.04 2.03 0.76 1oogA1 PRO 40 HD2 -0.24 0.03 0.23 -0.04 3.68 3.67 1oogA1 PRO 40 HD3 -0.31 0.34 0.28 -0.04 3.65 3.92 1oogA1 SER 41 H -0.09 0.07 0.18 -0.55 8.46 8.08 1oogA1 SER 41 HA -0.08 0.23 0.74 -0.75 4.49 4.63 1oogA1 SER 41 HB2 -0.03 -0.02 0.20 -0.04 3.95 4.06 1oogA1 SER 41 HB3 -0.03 0.14 0.16 -0.04 3.93 4.16 1oogA1 GLN 42 H -0.05 0.22 0.17 -0.55 8.47 8.26 1oogA1 GLN 42 HA -0.10 0.11 0.45 -0.75 4.36 4.06 1oogA1 GLN 42 HB2 -0.03 0.07 0.14 -0.04 2.15 2.29 1oogA1 GLN 42 HB3 -0.00 0.01 0.10 -0.04 2.02 2.08 1oogA1 GLN 42 HG2 0.01 -0.02 -0.12 -0.04 2.40 2.23 1oogA1 GLN 42 HG3 -0.02 -0.02 0.05 -0.04 2.39 2.35 1oogA1 GLN 42 HE21 0.03 0.05 0.01 -0.04 6.97 7.01 1oogA1 GLN 42 HE22 0.02 -0.07 0.01 -0.04 7.69 7.61 1oogA1 ASP 43 H -0.01 0.11 -0.09 -0.55 8.40 7.86 1oogA1 ASP 43 HA 0.03 0.11 0.45 -0.75 4.63 4.47 1oogA1 ASP 43 HB2 0.02 -0.03 0.16 -0.04 2.71 2.83 1oogA1 ASP 43 HB3 0.08 0.08 -0.05 -0.04 2.70 2.77 1oogA1 LEU 44 H -0.09 0.03 -0.28 -0.55 8.37 7.48 1oogA1 LEU 44 HA -0.08 0.09 0.41 -0.75 4.35 4.01 1oogA1 LEU 44 HB2 -0.06 -0.08 0.12 -0.04 1.64 1.58 1oogA1 LEU 44 HB3 -0.15 0.07 0.11 -0.04 1.64 1.63 1oogA1 LEU 44 HG -0.03 0.05 -0.11 -0.04 1.64 1.51 1oogA1 LEU 44 HD13 -0.04 -0.00 -0.05 -0.04 0.93 0.80 1oogA1 LEU 44 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.82 1oogA1 MET 45 H -0.18 0.44 -0.23 -0.55 8.47 7.96 1oogA1 MET 45 HA -0.03 0.07 0.40 -0.75 4.52 4.21 1oogA1 MET 45 HB2 -0.14 0.02 0.03 -0.04 2.15 2.02 1oogA1 MET 45 HB3 -0.09 0.02 -0.21 -0.04 2.03 1.72 1oogA1 MET 45 HG2 -0.88 0.00 -0.04 -0.04 2.63 1.67 1oogA1 MET 45 HG3 -0.39 0.21 -0.08 -0.04 2.56 2.26 1oogA1 MET 45 HE3 -0.14 -0.02 -0.09 -0.04 2.10 1.81 1oogA1 CYS 46 H -0.15 0.59 -0.12 -0.55 8.50 8.26 1oogA1 CYS 46 HA -0.04 -0.02 0.51 -0.75 4.58 4.27 1oogA1 CYS 46 HB2 -0.15 0.08 0.12 -0.04 2.97 2.99 1oogA1 CYS 46 HB3 0.16 0.02 0.04 -0.04 2.97 3.15 1oogA1 TYR 47 H -0.48 0.53 -0.27 -0.55 8.29 7.52 1oogA1 TYR 47 HA -0.41 0.05 0.47 -0.75 4.56 3.92 1oogA1 TYR 47 HB2 -0.49 0.01 0.01 -0.04 3.06 2.54 1oogA1 TYR 47 HB3 -0.22 0.12 0.15 -0.04 2.98 2.99 1oogA1 TYR 47 HD2 0.16 0.06 -0.20 -0.04 7.15 7.13 1oogA1 TYR 47 HE2 0.27 0.00 -0.07 -0.04 6.85 7.01 1oogA1 THR 48 H 0.05 0.46 -0.22 -0.55 8.28 8.02 1oogA1 THR 48 HA 0.30 0.02 0.27 -0.75 4.39 4.24 1oogA1 THR 48 HB -0.06 -0.02 -0.00 -0.04 4.32 4.19 1oogA1 THR 48 HG23 -0.05 0.06 0.01 -0.04 1.22 1.20 1oogA1 LYS 49 H 0.02 0.36 -0.25 -0.55 8.42 7.99 1oogA1 LYS 49 HA 0.09 0.01 0.47 -0.75 4.32 4.14 1oogA1 LYS 49 HB2 0.04 -0.04 0.08 -0.04 1.87 1.92 1oogA1 LYS 49 HB3 0.05 0.14 0.14 -0.04 1.79 2.09 1oogA1 LYS 49 HG2 0.08 0.03 -0.32 -0.04 1.46 1.21 1oogA1 LYS 49 HG3 0.06 -0.01 -0.08 -0.04 1.46 1.39 1oogA1 LYS 49 HD2 0.05 -0.08 -0.33 -0.04 1.69 1.29 1oogA1 LYS 49 HD3 0.07 -0.03 -0.07 -0.04 1.68 1.60 1oogA1 LYS 49 HE2 0.07 -0.00 -0.07 -0.04 2.99 2.94 1oogA1 LYS 49 HE3 0.05 0.04 -0.07 -0.04 2.99 2.97 1oogA1 CYS 50 H 0.05 0.60 -0.10 -0.55 8.50 8.49 1oogA1 CYS 50 HA 0.09 -0.00 0.45 -0.75 4.58 4.36 1oogA1 CYS 50 HB2 0.34 0.00 0.12 -0.04 2.97 3.39 1oogA1 CYS 50 HB3 0.10 0.10 0.17 -0.04 2.97 3.31 1oogA1 VAL 51 H -0.08 0.53 -0.21 -0.55 8.24 7.93 1oogA1 VAL 51 HA -0.10 0.06 0.35 -0.75 4.13 3.69 1oogA1 VAL 51 HB 0.10 0.10 0.11 -0.04 2.12 2.40 1oogA1 VAL 51 HG13 -0.59 -0.01 -0.15 -0.04 0.97 0.18 1oogA1 VAL 51 HG23 -0.46 0.02 -0.06 -0.04 0.95 0.40 1oogA1 SER 52 H 0.14 0.49 -0.23 -0.55 8.46 8.32 1oogA1 SER 52 HA 0.10 0.04 0.41 -0.75 4.49 4.30 1oogA1 SER 52 HB2 0.16 0.09 0.08 -0.04 3.95 4.24 1oogA1 SER 52 HB3 0.19 -0.12 -0.08 -0.04 3.93 3.88 1oogA1 LEU 53 H 0.06 0.66 -0.15 -0.55 8.37 8.40 1oogA1 LEU 53 HA 0.04 0.05 0.50 -0.75 4.35 4.18 1oogA1 LEU 53 HB2 0.05 0.16 0.15 -0.04 1.64 1.96 1oogA1 LEU 53 HB3 0.03 -0.04 -0.06 -0.04 1.64 1.53 1oogA1 LEU 53 HG 0.06 0.10 -0.06 -0.04 1.64 1.70 1oogA1 LEU 53 HD13 0.06 -0.03 -0.10 -0.04 0.93 0.82 1oogA1 LEU 53 HD23 0.03 0.01 -0.25 -0.04 0.89 0.64 1oogA1 MET 54 H 0.01 0.49 -0.22 -0.55 8.47 8.20 1oogA1 MET 54 HA 0.00 0.01 0.43 -0.75 4.52 4.20 1oogA1 MET 54 HB2 -0.01 0.03 0.11 -0.04 2.15 2.24 1oogA1 MET 54 HB3 -0.03 0.14 0.12 -0.04 2.03 2.22 1oogA1 MET 54 HG2 -0.02 0.02 -0.08 -0.04 2.63 2.51 1oogA1 MET 54 HG3 -0.01 -0.05 0.05 -0.04 2.56 2.51 1oogA1 MET 54 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.05 1oogA1 ALA 55 H 0.00 0.30 -0.27 -0.55 8.40 7.88 1oogA1 ALA 55 HA 0.00 0.10 0.48 -0.75 4.34 4.17 1oogA1 ALA 55 HB3 0.02 -0.02 0.07 -0.04 1.41 1.44 1oogA1 GLY 56 H 0.02 0.29 -0.51 -0.55 8.43 7.69 1oogA1 GLY 56 HA2 0.00 0.06 0.31 -0.51 4.01 3.87 1oogA1 GLY 56 HA3 -0.01 0.06 0.42 -0.51 4.01 3.98 1oogA1 THR 57 H 0.06 0.29 -0.15 -0.55 8.28 7.93 1oogA1 THR 57 HA -0.05 0.15 0.59 -0.75 4.39 4.32 1oogA1 THR 57 HB 0.22 -0.09 0.04 -0.04 4.32 4.45 1oogA1 THR 57 HG23 0.14 0.02 -0.12 -0.04 1.22 1.22 1oogA1 VAL 58 H 0.05 0.27 -0.16 -0.55 8.24 7.85 1oogA1 VAL 58 HA -0.00 0.28 0.80 -0.75 4.13 4.45 1oogA1 VAL 58 HB 0.05 -0.10 -0.24 -0.04 2.12 1.79 1oogA1 VAL 58 HG13 0.21 -0.02 -0.35 -0.04 0.97 0.76 1oogA1 VAL 58 HG23 0.08 -0.00 -0.34 -0.04 0.95 0.64 1oogA1 ASN 59 H -0.01 0.29 0.10 -0.55 8.53 8.35 1oogA1 ASN 59 HA 0.01 0.31 0.86 -0.75 4.76 5.18 1oogA1 ASN 59 HB2 0.00 -0.08 0.20 -0.04 2.88 2.96 1oogA1 ASN 59 HB3 -0.01 0.13 0.05 -0.04 2.79 2.91 1oogA1 ASN 59 HD21 -0.00 0.03 -0.02 -0.04 7.03 7.00 1oogA1 ASN 59 HD22 -0.01 0.08 0.00 -0.04 7.74 7.77 1oogA1 LYS 60 H 0.01 0.20 0.14 -0.55 8.42 8.22 1oogA1 LYS 60 HA 0.03 0.18 0.35 -0.75 4.32 4.13 1oogA1 LYS 60 HB2 0.02 -0.01 0.13 -0.04 1.87 1.97 1oogA1 LYS 60 HB3 0.03 0.02 0.09 -0.04 1.79 1.88 1oogA1 LYS 60 HG2 0.03 0.04 0.00 -0.04 1.46 1.50 1oogA1 LYS 60 HG3 0.02 0.01 0.01 -0.04 1.46 1.47 1oogA1 LYS 60 HD2 0.02 -0.00 0.02 -0.04 1.69 1.69 1oogA1 LYS 60 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 1oogA1 LYS 60 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 1oogA1 LYS 60 HE3 0.02 0.04 -0.01 -0.04 2.99 3.00 1oogA1 LYS 61 H 0.02 0.02 -0.27 -0.55 8.42 7.64 1oogA1 LYS 61 HA 0.04 0.16 0.74 -0.75 4.32 4.50 1oogA1 LYS 61 HB2 0.03 -0.05 0.02 -0.04 1.87 1.82 1oogA1 LYS 61 HB3 0.04 0.09 0.11 -0.04 1.79 1.99 1oogA1 LYS 61 HG2 0.03 0.04 0.01 -0.04 1.46 1.50 1oogA1 LYS 61 HG3 0.02 -0.07 -0.03 -0.04 1.46 1.35 1oogA1 LYS 61 HD2 0.03 -0.00 0.00 -0.04 1.69 1.68 1oogA1 LYS 61 HD3 0.03 0.05 0.02 -0.04 1.68 1.74 1oogA1 LYS 61 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 1oogA1 LYS 61 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.94 1oogA1 GLY 62 H 0.03 0.51 -0.47 -0.55 8.43 7.95 1oogA1 GLY 62 HA2 0.04 0.09 0.19 -0.51 4.01 3.81 1oogA1 GLY 62 HA3 0.05 0.11 0.41 -0.51 4.01 4.06 1oogA1 GLU 63 H -0.01 -0.09 -0.29 -0.55 8.60 7.66 1oogA1 GLU 63 HA -0.31 0.14 0.54 -0.75 4.29 3.90 1oogA1 GLU 63 HB2 -0.06 -0.14 0.04 -0.04 2.09 1.89 1oogA1 GLU 63 HB3 -0.16 0.11 -0.06 -0.04 1.99 1.84 1oogA1 GLU 63 HG2 0.11 0.12 -0.09 -0.04 2.34 2.43 1oogA1 GLU 63 HG3 0.03 -0.05 -0.20 -0.04 2.34 2.08 1oogA1 PHE 64 H -0.76 0.13 0.18 -0.55 8.34 7.34 1oogA1 PHE 64 HA -0.08 0.21 0.58 -0.75 4.62 4.57 1oogA1 PHE 64 HB2 -0.06 0.01 0.07 -0.04 3.15 3.13 1oogA1 PHE 64 HB3 -0.02 0.02 0.18 -0.04 3.06 3.20 1oogA1 PHE 64 HD2 0.10 0.03 -0.06 -0.04 7.28 7.31 1oogA1 PHE 64 HE2 0.24 -0.00 -0.07 -0.04 7.38 7.50 1oogA1 PHE 64 HZ 0.29 -0.02 -0.07 -0.04 7.32 7.48 1oogA1 ASN 65 H -0.53 0.72 0.24 -0.55 8.53 8.41 1oogA1 ASN 65 HA -0.18 0.08 0.76 -0.75 4.76 4.68 1oogA1 ASN 65 HB2 -0.14 0.04 -0.07 -0.04 2.88 2.67 1oogA1 ASN 65 HB3 -0.20 0.12 0.15 -0.04 2.79 2.82 1oogA1 ASN 65 HD21 -0.05 -0.01 -0.02 -0.04 7.03 6.91 1oogA1 ASN 65 HD22 -0.07 0.07 -0.05 -0.04 7.74 7.66 1oogA1 ALA 66 H -0.15 0.25 0.10 -0.55 8.40 8.05 1oogA1 ALA 66 HA -0.26 0.08 0.31 -0.75 4.34 3.71 1oogA1 ALA 66 HB3 0.11 0.03 0.06 -0.04 1.41 1.57 1oogA1 PRO 67 HA -0.02 0.09 0.60 -0.51 4.44 4.60 1oogA1 PRO 67 HB2 -0.03 0.02 0.03 -0.04 2.28 2.26 1oogA1 PRO 67 HB3 -0.01 0.06 0.07 -0.04 2.02 2.09 1oogA1 PRO 67 HG2 -0.01 0.06 0.06 -0.04 2.03 2.10 1oogA1 PRO 67 HG3 0.00 0.06 0.05 -0.04 2.03 2.11 1oogA1 PRO 67 HD2 -0.05 0.05 0.10 -0.04 3.68 3.75 1oogA1 PRO 67 HD3 0.00 0.13 0.13 -0.04 3.65 3.86 1oogA1 LYS 68 H -0.10 0.11 -0.35 -0.55 8.42 7.53 1oogA1 LYS 68 HA -0.04 0.04 0.33 -0.75 4.32 3.90 1oogA1 LYS 68 HB2 -0.06 -0.08 0.05 -0.04 1.87 1.74 1oogA1 LYS 68 HB3 -0.11 0.07 0.10 -0.04 1.79 1.80 1oogA1 LYS 68 HG2 -0.06 0.30 -0.07 -0.04 1.46 1.58 1oogA1 LYS 68 HG3 -0.04 -0.08 -0.04 -0.04 1.46 1.26 1oogA1 LYS 68 HD2 -0.04 -0.10 0.00 -0.04 1.69 1.52 1oogA1 LYS 68 HD3 -0.04 -0.07 0.00 -0.04 1.68 1.53 1oogA1 LYS 68 HE2 -0.03 0.06 0.08 -0.04 2.99 3.06 1oogA1 LYS 68 HE3 -0.03 0.05 0.02 -0.04 2.99 2.98 1oogA1 ALA 69 H -0.17 0.56 -0.02 -0.55 8.40 8.22 1oogA1 ALA 69 HA -0.01 0.09 0.45 -0.75 4.34 4.11 1oogA1 ALA 69 HB3 -0.06 0.01 0.09 -0.04 1.41 1.41 1oogA1 LEU 70 H -0.02 0.53 -0.17 -0.55 8.37 8.16 1oogA1 LEU 70 HA 0.02 -0.01 0.35 -0.75 4.35 3.95 1oogA1 LEU 70 HB2 0.00 0.12 0.18 -0.04 1.64 1.90 1oogA1 LEU 70 HB3 0.01 -0.05 0.03 -0.04 1.64 1.58 1oogA1 LEU 70 HG 0.03 0.15 0.06 -0.04 1.64 1.84 1oogA1 LEU 70 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.84 1oogA1 LEU 70 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 1oogA1 ALA 71 H -0.00 0.42 -0.19 -0.55 8.40 8.08 1oogA1 ALA 71 HA 0.02 0.02 0.55 -0.75 4.34 4.17 1oogA1 ALA 71 HB3 0.00 -0.00 0.10 -0.04 1.41 1.47 1oogA1 GLN 72 H 0.02 0.40 -0.28 -0.55 8.47 8.07 1oogA1 GLN 72 HA 0.10 0.05 0.58 -0.75 4.36 4.34 1oogA1 GLN 72 HB2 0.03 0.04 0.12 -0.04 2.15 2.30 1oogA1 GLN 72 HB3 0.05 -0.02 0.04 -0.04 2.02 2.04 1oogA1 GLN 72 HG2 -0.01 0.09 -0.00 -0.04 2.40 2.43 1oogA1 GLN 72 HG3 -0.01 0.12 -0.01 -0.04 2.39 2.45 1oogA1 GLN 72 HE21 -0.12 -0.06 -0.06 -0.04 6.97 6.69 1oogA1 GLN 72 HE22 -0.04 -0.03 -0.10 -0.04 7.69 7.47 1oogA1 LEU 73 H 0.04 0.34 -0.25 -0.55 8.37 7.96 1oogA1 LEU 73 HA 0.04 -0.03 0.22 -0.75 4.35 3.82 1oogA1 LEU 73 HB2 0.01 0.14 0.09 -0.04 1.64 1.84 1oogA1 LEU 73 HB3 -0.01 -0.10 -0.05 -0.04 1.64 1.44 1oogA1 LEU 73 HG 0.03 0.31 0.04 -0.04 1.64 1.98 1oogA1 LEU 73 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1oogA1 LEU 73 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.76 1oogA1 PRO 74 HA -0.08 0.11 0.55 -0.51 4.44 4.51 1oogA1 PRO 74 HB2 -0.28 0.04 -0.04 -0.04 2.28 1.97 1oogA1 PRO 74 HB3 -0.14 -0.03 0.11 -0.04 2.02 1.91 1oogA1 PRO 74 HG2 -0.01 0.04 0.04 -0.04 2.03 2.06 1oogA1 PRO 74 HG3 -0.03 -0.05 0.05 -0.04 2.03 1.95 1oogA1 PRO 74 HD2 0.07 0.30 -0.34 -0.04 3.68 3.68 1oogA1 PRO 74 HD3 0.01 0.10 0.02 -0.04 3.65 3.73 1oogA1 HIS 75 H 0.13 0.64 -0.24 -0.55 8.41 8.39 1oogA1 HIS 75 HA 0.01 0.12 0.80 -0.75 4.63 4.81 1oogA1 HIS 75 HB2 0.00 0.15 0.10 -0.04 3.26 3.48 1oogA1 HIS 75 HB3 0.00 -0.07 0.15 -0.04 3.20 3.24 1oogA1 HIS 75 HD2 -0.00 0.14 0.03 -0.04 6.97 7.10 1oogA1 HIS 75 HE1 -0.00 -0.07 -0.02 -0.04 7.75 7.62 1oogA1 LEU 76 H 0.05 0.42 -0.23 -0.55 8.37 8.06 1oogA1 LEU 76 HA 0.09 0.16 0.93 -0.75 4.35 4.77 1oogA1 LEU 76 HB2 0.05 0.02 0.04 -0.04 1.64 1.71 1oogA1 LEU 76 HB3 0.07 -0.09 -0.05 -0.04 1.64 1.53 1oogA1 LEU 76 HG 0.08 0.06 -0.31 -0.04 1.64 1.43 1oogA1 LEU 76 HD13 0.07 0.00 -0.15 -0.04 0.93 0.81 1oogA1 LEU 76 HD23 0.03 0.01 0.01 -0.04 0.89 0.89 1oogA1 VAL 77 H -0.01 0.59 0.22 -0.55 8.24 8.49 1oogA1 VAL 77 HA -0.21 0.16 0.88 -0.75 4.13 4.20 1oogA1 VAL 77 HB -0.36 -0.06 0.02 -0.04 2.12 1.68 1oogA1 VAL 77 HG13 -0.04 0.00 -0.24 -0.04 0.97 0.64 1oogA1 VAL 77 HG23 -0.09 0.04 -0.24 -0.04 0.95 0.62 1oogA1 PRO 78 HA -0.07 0.47 0.60 -0.51 4.44 4.94 1oogA1 PRO 78 HB2 -0.08 -0.20 0.01 -0.04 2.28 1.97 1oogA1 PRO 78 HB3 -0.04 0.10 -0.31 -0.04 2.02 1.73 1oogA1 PRO 78 HG2 -0.27 -0.10 0.00 -0.04 2.03 1.62 1oogA1 PRO 78 HG3 -0.21 0.01 -0.01 -0.04 2.03 1.78 1oogA1 PRO 78 HD2 -0.78 0.08 0.17 -0.04 3.68 3.12 1oogA1 PRO 78 HD3 -0.62 0.21 0.11 -0.04 3.65 3.30 1oogA1 PRO 79 HA -0.05 0.09 0.45 -0.51 4.44 4.42 1oogA1 PRO 79 HB2 -0.04 -0.05 0.13 -0.04 2.28 2.28 1oogA1 PRO 79 HB3 -0.03 0.03 0.12 -0.04 2.02 2.10 1oogA1 PRO 79 HG2 -0.03 0.01 0.12 -0.04 2.03 2.09 1oogA1 PRO 79 HG3 -0.04 0.11 0.14 -0.04 2.03 2.19 1oogA1 PRO 79 HD2 -0.04 -0.03 0.29 -0.04 3.68 3.85 1oogA1 PRO 79 HD3 -0.05 0.49 0.33 -0.04 3.65 4.39 1oogA1 GLU 80 H -0.06 0.12 -0.24 -0.55 8.60 7.87 1oogA1 GLU 80 HA -0.04 0.05 0.31 -0.75 4.29 3.86 1oogA1 GLU 80 HB2 -0.07 -0.01 0.01 -0.04 2.09 1.98 1oogA1 GLU 80 HB3 -0.05 0.05 0.00 -0.04 1.99 1.95 1oogA1 GLU 80 HG2 -0.02 0.02 0.04 -0.04 2.34 2.34 1oogA1 GLU 80 HG3 -0.03 0.03 0.06 -0.04 2.34 2.36 1oogA1 MET 81 H -0.12 0.56 -0.42 -0.55 8.47 7.94 1oogA1 MET 81 HA -0.07 0.15 0.90 -0.75 4.52 4.75 1oogA1 MET 81 HB2 -0.26 0.12 -0.00 -0.04 2.15 1.97 1oogA1 MET 81 HB3 -0.15 -0.01 0.10 -0.04 2.03 1.93 1oogA1 MET 81 HG2 -0.12 0.04 -0.10 -0.04 2.63 2.42 1oogA1 MET 81 HG3 -0.19 -0.15 -0.18 -0.04 2.56 1.99 1oogA1 MET 81 HE3 -0.07 0.02 0.01 -0.04 2.10 2.02 1oogA1 MET 82 H -0.07 0.49 -0.13 -0.55 8.47 8.22 1oogA1 MET 82 HA -0.06 0.09 0.30 -0.75 4.52 4.10 1oogA1 MET 82 HB2 -0.04 0.09 0.19 -0.04 2.15 2.34 1oogA1 MET 82 HB3 -0.03 -0.03 -0.02 -0.04 2.03 1.90 1oogA1 MET 82 HG2 -0.07 0.15 -0.16 -0.04 2.63 2.51 1oogA1 MET 82 HG3 -0.04 -0.04 0.00 -0.04 2.56 2.44 1oogA1 MET 82 HE3 -0.02 0.00 -0.04 -0.04 2.10 2.00 1oogA1 GLU 83 H -0.03 0.21 -0.08 -0.55 8.60 8.15 1oogA1 GLU 83 HA -0.02 0.08 0.44 -0.75 4.29 4.04 1oogA1 GLU 83 HB2 -0.02 0.03 0.08 -0.04 2.09 2.14 1oogA1 GLU 83 HB3 -0.02 0.03 0.07 -0.04 1.99 2.03 1oogA1 GLU 83 HG2 -0.01 0.02 -0.02 -0.04 2.34 2.29 1oogA1 GLU 83 HG3 -0.02 0.01 -0.19 -0.04 2.34 2.11 1oogA1 MET 84 H -0.03 0.14 -0.23 -0.55 8.47 7.80 1oogA1 MET 84 HA -0.03 0.06 0.46 -0.75 4.52 4.25 1oogA1 MET 84 HB2 -0.01 0.00 0.04 -0.04 2.15 2.14 1oogA1 MET 84 HB3 -0.02 0.12 0.05 -0.04 2.03 2.14 1oogA1 MET 84 HG2 0.00 0.05 -0.27 -0.04 2.63 2.37 1oogA1 MET 84 HG3 -0.00 -0.20 0.03 -0.04 2.56 2.35 1oogA1 MET 84 HE3 0.12 0.03 -0.05 -0.04 2.10 2.15 1oogA1 SER 85 H -0.05 0.48 -0.26 -0.55 8.46 8.09 1oogA1 SER 85 HA -0.12 0.02 0.47 -0.75 4.49 4.10 1oogA1 SER 85 HB2 -0.05 0.08 0.13 -0.04 3.95 4.07 1oogA1 SER 85 HB3 -0.07 -0.04 -0.01 -0.04 3.93 3.77 1oogA1 ARG 86 H -0.04 0.72 0.01 -0.55 8.46 8.60 1oogA1 ARG 86 HA -0.02 0.00 0.40 -0.75 4.34 3.98 1oogA1 ARG 86 HB2 -0.02 0.05 0.18 -0.04 1.90 2.08 1oogA1 ARG 86 HB3 -0.01 -0.06 0.01 -0.04 1.80 1.70 1oogA1 ARG 86 HG2 -0.01 -0.03 0.05 -0.04 1.67 1.65 1oogA1 ARG 86 HG3 -0.02 0.13 0.05 -0.04 1.67 1.79 1oogA1 ARG 86 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1oogA1 ARG 86 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 1oogA1 LYS 87 H -0.04 0.59 -0.23 -0.55 8.42 8.19 1oogA1 LYS 87 HA -0.01 -0.02 0.42 -0.75 4.32 3.95 1oogA1 LYS 87 HB2 -0.03 0.00 0.17 -0.04 1.87 1.97 1oogA1 LYS 87 HB3 -0.02 0.00 0.03 -0.04 1.79 1.75 1oogA1 LYS 87 HG2 -0.01 -0.08 0.03 -0.04 1.46 1.35 1oogA1 LYS 87 HG3 -0.02 0.22 0.07 -0.04 1.46 1.69 1oogA1 LYS 87 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.61 1oogA1 LYS 87 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.63 1oogA1 LYS 87 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1oogA1 LYS 87 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1oogA1 SER 88 H -0.10 0.50 -0.17 -0.55 8.46 8.14 1oogA1 SER 88 HA -0.06 0.04 0.49 -0.75 4.49 4.20 1oogA1 SER 88 HB2 -0.36 0.09 0.13 -0.04 3.95 3.76 1oogA1 SER 88 HB3 -0.31 -0.12 0.01 -0.04 3.93 3.47 1oogA1 VAL 89 H -0.12 0.70 -0.11 -0.55 8.24 8.17 1oogA1 VAL 89 HA 0.20 -0.01 0.39 -0.75 4.13 3.95 1oogA1 VAL 89 HB 0.05 0.15 0.17 -0.04 2.12 2.44 1oogA1 VAL 89 HG13 0.22 -0.02 -0.12 -0.04 0.97 1.01 1oogA1 VAL 89 HG23 0.09 0.04 -0.05 -0.04 0.95 1.00 1oogA1 GLU 90 H 0.03 0.54 -0.16 -0.55 8.60 8.46 1oogA1 GLU 90 HA 0.09 -0.02 0.44 -0.75 4.29 4.04 1oogA1 GLU 90 HB2 0.02 0.15 0.16 -0.04 2.09 2.38 1oogA1 GLU 90 HB3 0.03 -0.05 0.02 -0.04 1.99 1.94 1oogA1 GLU 90 HG2 0.03 0.11 0.06 -0.04 2.34 2.50 1oogA1 GLU 90 HG3 0.02 -0.04 0.01 -0.04 2.34 2.30 1oogA1 ALA 91 H 0.02 0.50 -0.14 -0.55 8.40 8.24 1oogA1 ALA 91 HA 0.01 0.03 0.47 -0.75 4.34 4.10 1oogA1 ALA 91 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1oogA1 CYS 92 H 0.08 0.46 -0.37 -0.55 8.50 8.12 1oogA1 CYS 92 HA -0.02 0.10 0.78 -0.75 4.58 4.68 1oogA1 CYS 92 HB2 0.27 0.17 0.04 -0.04 2.97 3.40 1oogA1 CYS 92 HB3 -0.18 -0.10 0.16 -0.04 2.97 2.81 1oogA1 ARG 93 H 0.10 0.34 -0.23 -0.55 8.46 8.12 1oogA1 ARG 93 HA 0.35 0.03 0.27 -0.75 4.34 4.24 1oogA1 ARG 93 HB2 0.28 -0.13 0.11 -0.04 1.90 2.12 1oogA1 ARG 93 HB3 0.27 0.22 0.14 -0.04 1.80 2.39 1oogA1 ARG 93 HG2 0.09 0.21 0.10 -0.04 1.67 2.03 1oogA1 ARG 93 HG3 0.11 -0.07 -0.11 -0.04 1.67 1.56 1oogA1 ARG 93 HD2 0.09 0.01 0.07 -0.04 3.22 3.35 1oogA1 ARG 93 HD3 0.06 -0.02 0.03 -0.04 3.22 3.26 1oogA1 ASP 94 H 0.04 0.17 -0.30 -0.55 8.40 7.76 1oogA1 ASP 94 HA -0.05 0.21 0.85 -0.75 4.63 4.89 1oogA1 ASP 94 HB2 -0.02 0.07 0.01 -0.04 2.71 2.73 1oogA1 ASP 94 HB3 -0.07 -0.02 0.11 -0.04 2.70 2.68 1oogA1 THR 95 H -0.01 0.38 -0.22 -0.55 8.28 7.88 1oogA1 THR 95 HA -0.01 0.05 0.34 -0.75 4.39 4.02 1oogA1 THR 95 HB -0.08 0.06 0.09 -0.04 4.32 4.35 1oogA1 THR 95 HG23 0.02 0.03 -0.24 -0.04 1.22 0.98 1oogA1 HIS 96 H 0.15 0.18 -0.24 -0.55 8.41 7.96 1oogA1 HIS 96 HA 0.16 0.05 0.38 -0.75 4.63 4.47 1oogA1 HIS 96 HB2 0.09 0.07 0.11 -0.04 3.26 3.50 1oogA1 HIS 96 HB3 0.07 0.04 0.14 -0.04 3.20 3.41 1oogA1 HIS 96 HD2 0.17 0.16 0.10 -0.04 6.97 7.36 1oogA1 HIS 96 HE1 0.06 -0.03 -0.01 -0.04 7.75 7.73 1oogA1 LYS 97 H -0.42 0.38 -0.42 -0.55 8.42 7.41 1oogA1 LYS 97 HA -0.13 0.07 0.42 -0.75 4.32 3.93 1oogA1 LYS 97 HB2 -0.19 0.16 0.08 -0.04 1.87 1.88 1oogA1 LYS 97 HB3 -0.14 -0.05 0.10 -0.04 1.79 1.66 1oogA1 LYS 97 HG2 -0.28 -0.03 0.03 -0.04 1.46 1.14 1oogA1 LYS 97 HG3 -0.75 -0.04 0.08 -0.04 1.46 0.71 1oogA1 LYS 97 HD2 -0.12 0.01 0.07 -0.04 1.69 1.61 1oogA1 LYS 97 HD3 -0.09 -0.03 0.03 -0.04 1.68 1.56 1oogA1 LYS 97 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 1oogA1 LYS 97 HE3 -0.04 0.04 0.05 -0.04 2.99 3.00 1oogA1 GLN 98 H -0.13 0.46 -0.32 -0.55 8.47 7.94 1oogA1 GLN 98 HA -0.28 0.09 0.66 -0.75 4.36 4.07 1oogA1 GLN 98 HB2 -0.27 -0.02 0.08 -0.04 2.15 1.89 1oogA1 GLN 98 HB3 -0.76 0.10 0.05 -0.04 2.02 1.38 1oogA1 GLN 98 HG2 -0.96 -0.05 0.08 -0.04 2.40 1.43 1oogA1 GLN 98 HG3 -0.36 -0.02 0.10 -0.04 2.39 2.07 1oogA1 GLN 98 HE21 -0.07 -0.01 0.00 -0.04 6.97 6.85 1oogA1 GLN 98 HE22 -0.23 -0.03 0.02 -0.04 7.69 7.41 1oogA1 PHE 99 H 0.02 0.49 -0.19 -0.55 8.34 8.11 1oogA1 PHE 99 HA 0.00 0.09 0.85 -0.75 4.62 4.80 1oogA1 PHE 99 HB2 0.02 0.08 -0.06 -0.04 3.15 3.14 1oogA1 PHE 99 HB3 0.01 -0.18 -0.03 -0.04 3.06 2.82 1oogA1 PHE 99 HD2 -0.01 0.02 -0.05 -0.04 7.28 7.19 1oogA1 PHE 99 HE2 -0.03 0.00 -0.05 -0.04 7.38 7.26 1oogA1 PHE 99 HZ -0.02 -0.00 -0.05 -0.04 7.32 7.21 1oogA1 LYS 100 H 0.14 0.01 0.16 -0.55 8.42 8.18 1oogA1 LYS 100 HA 0.08 0.31 0.89 -0.75 4.32 4.85 1oogA1 LYS 100 HB2 0.05 -0.06 0.02 -0.04 1.87 1.84 1oogA1 LYS 100 HB3 0.04 0.01 0.06 -0.04 1.79 1.86 1oogA1 LYS 100 HG2 0.02 0.10 -0.28 -0.04 1.46 1.26 1oogA1 LYS 100 HG3 0.03 -0.02 -0.00 -0.04 1.46 1.42 1oogA1 LYS 100 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 1oogA1 LYS 100 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 1oogA1 LYS 100 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.92 1oogA1 LYS 100 HE3 -0.02 0.05 -0.08 -0.04 2.99 2.90 1oogA1 GLU 101 H 0.11 -0.02 0.10 -0.55 8.60 8.25 1oogA1 GLU 101 HA 0.05 0.17 0.62 -0.75 4.29 4.38 1oogA1 GLU 101 HB2 0.05 0.06 0.10 -0.04 2.09 2.26 1oogA1 GLU 101 HB3 0.04 -0.07 0.11 -0.04 1.99 2.02 1oogA1 GLU 101 HG2 0.03 0.06 0.10 -0.04 2.34 2.49 1oogA1 GLU 101 HG3 0.02 0.07 0.04 -0.04 2.34 2.43 1oogA1 SER 102 H 0.04 0.16 0.17 -0.55 8.46 8.28 1oogA1 SER 102 HA 0.06 0.29 0.05 -0.75 4.49 4.13 1oogA1 SER 102 HB2 0.04 0.01 -0.41 -0.04 3.95 3.55 1oogA1 SER 102 HB3 0.04 0.06 0.05 -0.04 3.93 4.04 1oogA1 CYS 103 H 0.03 0.07 -0.08 -0.55 8.50 7.97 1oogA1 CYS 103 HA 0.02 0.13 0.40 -0.75 4.58 4.38 1oogA1 CYS 103 HB2 -0.01 -0.04 0.00 -0.04 2.97 2.88 1oogA1 CYS 103 HB3 -0.02 -0.02 -0.37 -0.04 2.97 2.51 1oogA1 GLU 104 H -0.02 0.06 -0.27 -0.55 8.60 7.82 1oogA1 GLU 104 HA -0.10 0.04 0.45 -0.75 4.29 3.93 1oogA1 GLU 104 HB2 -0.08 -0.03 0.06 -0.04 2.09 2.00 1oogA1 GLU 104 HB3 -0.01 0.07 0.07 -0.04 1.99 2.07 1oogA1 GLU 104 HG2 -0.15 -0.01 -0.11 -0.04 2.34 2.02 1oogA1 GLU 104 HG3 -0.58 -0.01 -0.18 -0.04 2.34 1.53 1oogA1 ARG 105 H 0.02 0.55 -0.20 -0.55 8.46 8.27 1oogA1 ARG 105 HA 0.06 0.00 0.36 -0.75 4.34 4.01 1oogA1 ARG 105 HB2 0.07 0.09 0.11 -0.04 1.90 2.13 1oogA1 ARG 105 HB3 0.13 0.08 -0.00 -0.04 1.80 1.97 1oogA1 ARG 105 HG2 0.24 0.19 0.02 -0.04 1.67 2.08 1oogA1 ARG 105 HG3 0.16 -0.11 -0.33 -0.04 1.67 1.35 1oogA1 ARG 105 HD2 0.10 0.01 -0.31 -0.04 3.22 2.97 1oogA1 ARG 105 HD3 0.14 -0.08 -0.28 -0.04 3.22 2.96 1oogA1 VAL 106 H 0.00 0.42 -0.23 -0.55 8.24 7.88 1oogA1 VAL 106 HA -0.05 0.07 0.42 -0.75 4.13 3.82 1oogA1 VAL 106 HB 0.02 0.04 0.07 -0.04 2.12 2.22 1oogA1 VAL 106 HG13 0.07 -0.01 -0.26 -0.04 0.97 0.73 1oogA1 VAL 106 HG23 0.05 0.06 0.01 -0.04 0.95 1.03 1oogA1 TYR 107 H 0.01 0.62 0.00 -0.55 8.29 8.38 1oogA1 TYR 107 HA -0.22 0.00 0.40 -0.75 4.56 3.99 1oogA1 TYR 107 HB2 -0.15 -0.03 0.16 -0.04 3.06 3.00 1oogA1 TYR 107 HB3 -0.20 0.03 0.16 -0.04 2.98 2.92 1oogA1 TYR 107 HD2 -0.20 0.02 -0.12 -0.04 7.15 6.80 1oogA1 TYR 107 HE2 -0.23 0.02 -0.05 -0.04 6.85 6.55 1oogA1 GLN 108 H -0.21 0.70 -0.16 -0.55 8.47 8.26 1oogA1 GLN 108 HA -0.39 0.01 0.46 -0.75 4.36 3.68 1oogA1 GLN 108 HB2 -0.45 0.12 0.04 -0.04 2.15 1.83 1oogA1 GLN 108 HB3 -0.25 -0.03 0.01 -0.04 2.02 1.71 1oogA1 GLN 108 HG2 -0.42 0.04 0.06 -0.04 2.40 2.04 1oogA1 GLN 108 HG3 -1.83 -0.03 -0.05 -0.04 2.39 0.44 1oogA1 GLN 108 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.92 1oogA1 GLN 108 HE22 -0.18 -0.05 -0.02 -0.04 7.69 7.40 1oogA1 THR 109 H -0.28 0.46 -0.27 -0.55 8.28 7.65 1oogA1 THR 109 HA -0.41 0.01 0.55 -0.75 4.39 3.78 1oogA1 THR 109 HB -0.39 0.10 0.15 -0.04 4.32 4.15 1oogA1 THR 109 HG23 -1.05 0.00 -0.07 -0.04 1.22 0.06 1oogA1 ALA 110 H -0.56 0.69 -0.04 -0.55 8.40 7.94 1oogA1 ALA 110 HA -0.74 -0.00 0.42 -0.75 4.34 3.27 1oogA1 ALA 110 HB3 -0.90 0.02 0.06 -0.04 1.41 0.54 1oogA1 LYS 111 H -0.85 0.63 -0.14 -0.55 8.42 7.50 1oogA1 LYS 111 HA -1.29 -0.00 0.43 -0.75 4.32 2.71 1oogA1 LYS 111 HB2 -0.81 0.02 0.10 -0.04 1.87 1.14 1oogA1 LYS 111 HB3 -0.51 0.09 0.16 -0.04 1.79 1.48 1oogA1 LYS 111 HG2 -0.24 -0.01 -0.16 -0.04 1.46 1.01 1oogA1 LYS 111 HG3 -0.18 -0.04 0.01 -0.04 1.46 1.21 1oogA1 LYS 111 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 1oogA1 LYS 111 HD3 -0.12 -0.02 -0.02 -0.04 1.68 1.48 1oogA1 LYS 111 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 1oogA1 LYS 111 HE3 -0.05 -0.02 -0.06 -0.04 2.99 2.82 1oogA1 CYS 112 H -0.46 0.57 -0.18 -0.55 8.50 7.88 1oogA1 CYS 112 HA -0.21 0.01 0.43 -0.75 4.58 4.05 1oogA1 CYS 112 HB2 -0.20 0.03 0.16 -0.04 2.97 2.92 1oogA1 CYS 112 HB3 -0.32 0.17 0.25 -0.04 2.97 3.02 1oogA1 PHE 113 H -0.45 0.56 -0.12 -0.55 8.34 7.78 1oogA1 PHE 113 HA -0.33 0.00 0.40 -0.75 4.62 3.94 1oogA1 PHE 113 HB2 -0.56 0.00 0.15 -0.04 3.15 2.70 1oogA1 PHE 113 HB3 -0.71 0.00 -0.08 -0.04 3.06 2.23 1oogA1 PHE 113 HD2 0.07 -0.02 -0.07 -0.04 7.28 7.23 1oogA1 PHE 113 HE2 -0.04 -0.01 -0.13 -0.04 7.38 7.16 1oogA1 PHE 113 HZ -0.20 -0.04 -0.12 -0.04 7.32 6.91 1oogA1 SER 114 H -0.71 0.54 -0.23 -0.55 8.46 7.51 1oogA1 SER 114 HA -0.78 0.00 0.41 -0.75 4.49 3.37 1oogA1 SER 114 HB2 0.04 0.14 0.13 -0.04 3.95 4.22 1oogA1 SER 114 HB3 -0.70 -0.02 0.07 -0.04 3.93 3.25 1oogA1 GLU 115 H -0.28 0.38 -0.23 -0.55 8.60 7.93 1oogA1 GLU 115 HA -0.08 0.08 0.63 -0.75 4.29 4.18 1oogA1 GLU 115 HB2 -0.14 0.05 0.12 -0.04 2.09 2.07 1oogA1 GLU 115 HB3 -0.07 -0.06 0.02 -0.04 1.99 1.83 1oogA1 GLU 115 HG2 -0.05 -0.04 0.01 -0.04 2.34 2.21 1oogA1 GLU 115 HG3 -0.14 0.07 -0.00 -0.04 2.34 2.22 1oogA1 ASN 116 H -0.16 0.42 -0.10 -0.55 8.53 8.15 1oogA1 ASN 116 HA -0.06 0.08 0.56 -0.75 4.76 4.59 1oogA1 ASN 116 HB2 -0.06 0.00 0.04 -0.04 2.88 2.82 1oogA1 ASN 116 HB3 -0.07 0.00 0.12 -0.04 2.79 2.79 1oogA1 ASN 116 HD21 -0.03 -0.05 -0.01 -0.04 7.03 6.90 1oogA1 ASN 116 HD22 -0.03 0.00 0.02 -0.04 7.74 7.69 1oogA1 ALA 117 H -0.15 0.30 -0.29 -0.55 8.40 7.71 1oogA1 ALA 117 HA -0.05 -0.13 0.27 -0.75 4.34 3.68 1oogA1 ALA 117 HB3 -0.03 0.06 0.03 -0.04 1.41 1.43 1oogA1 ASP 118 H -0.01 0.04 0.18 -0.55 8.40 8.06 1oogA1 ASP 118 HA 0.00 0.22 0.67 -0.75 4.63 4.77 1oogA1 ASP 118 HB2 -0.00 -0.05 0.20 -0.04 2.71 2.82 1oogA1 ASP 118 HB3 -0.01 0.08 0.11 -0.04 2.70 2.84 1oogA1 GLY 119 H 0.04 0.17 -0.39 -0.55 8.43 7.70 1oogA1 GLY 119 HA2 0.04 0.10 0.44 -0.51 4.01 4.08 1oogA1 GLY 119 HA3 0.04 -0.03 0.32 -0.51 4.01 3.82 1oogA1 GLN 120 H 0.06 0.05 0.10 -0.55 8.47 8.14 1oogA1 GLN 120 HA 0.12 0.13 0.51 -0.75 4.36 4.36 1oogA1 GLN 120 HB2 0.07 -0.07 0.09 -0.04 2.15 2.19 1oogA1 GLN 120 HB3 0.09 0.09 -0.05 -0.04 2.02 2.11 1oogA1 GLN 120 HG2 0.07 0.08 0.03 -0.04 2.40 2.54 1oogA1 GLN 120 HG3 0.05 -0.06 0.06 -0.04 2.39 2.40 1oogA1 GLN 120 HE21 0.04 -0.03 0.00 -0.04 6.97 6.94 1oogA1 GLN 120 HE22 0.04 0.02 0.00 -0.04 7.69 7.72 1oogA1 PHE 121 H 0.25 0.28 0.18 -0.55 8.34 8.50 1oogA1 PHE 121 HA 0.12 0.07 0.78 -0.75 4.62 4.83 1oogA1 PHE 121 HB2 0.08 0.05 -0.04 -0.04 3.15 3.20 1oogA1 PHE 121 HB3 0.13 0.06 0.12 -0.04 3.06 3.33 1oogA1 PHE 121 HD2 0.17 -0.02 -0.11 -0.04 7.28 7.28 1oogA1 PHE 121 HE2 0.21 -0.03 -0.12 -0.04 7.38 7.40 1oogA1 PHE 121 HZ 0.71 -0.05 -0.08 -0.04 7.32 7.86 1oogA1 MET 122 H -0.44 0.18 0.07 -0.55 8.47 7.74 1oogA1 MET 122 HA 0.03 0.35 0.99 -0.75 4.52 5.14 1oogA1 MET 122 HB2 0.12 -0.09 0.04 -0.04 2.15 2.18 1oogA1 MET 122 HB3 0.02 0.08 0.02 -0.04 2.03 2.11 1oogA1 MET 122 HG2 0.08 0.18 -0.08 -0.04 2.63 2.77 1oogA1 MET 122 HG3 0.09 -0.14 -0.50 -0.04 2.56 1.97 1oogA1 MET 122 HE3 0.10 -0.02 -0.10 -0.04 2.10 2.04 1oogA1 TRP 123 H 0.22 0.37 0.19 -0.55 7.97 8.20 1oogA1 TRP 123 HA -0.05 0.18 0.83 -0.75 4.62 4.84 1oogA1 TRP 123 HB2 0.32 0.02 -0.07 -0.04 3.23 3.46 1oogA1 TRP 123 HB3 0.15 -0.03 -0.22 -0.04 3.23 3.08 1oogA1 TRP 123 HD1 0.25 -0.07 -0.26 -0.04 7.22 7.09 1oogA1 TRP 123 HE1 -0.02 -0.05 -0.12 -0.04 10.20 9.97 1oogA1 TRP 123 HE3 0.35 0.05 -0.07 -0.04 7.59 7.88 1oogA1 TRP 123 HZ2 0.02 0.08 0.04 -0.04 7.44 7.53 1oogA1 TRP 123 HZ3 0.41 0.00 -0.04 -0.04 7.13 7.46 1oogA1 TRP 123 HH2 0.10 -0.01 -0.06 -0.04 7.19 7.18 1oogA1 PRO 124 HA -0.14 0.08 0.21 -0.51 4.44 4.09 1oogA1 PRO 124 HB2 -0.31 -0.03 0.00 -0.04 2.28 1.90 1oogA1 PRO 124 HB3 -0.20 0.10 0.13 -0.04 2.02 2.01 1oogA1 PRO 124 HG2 -0.57 0.05 0.01 -0.04 2.03 1.48 1oogA1 PRO 124 HG3 -0.39 0.07 0.02 -0.04 2.03 1.69 1oogA1 PRO 124 HD2 -2.15 0.05 0.09 -0.04 3.68 1.64 1oogA1 PRO 124 HD3 -0.71 0.23 0.13 -0.04 3.65 3.27