============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 13 0.840 18.471 -3.747 6.719 -99.200 -91.000 HIS 14 0.900 17.748 -2.038 0.212 -99.200 -91.000 PHE 16 1.000 25.945 -3.860 -2.263 -99.200 -91.000 HIS 32 0.900 -1.760 -1.656 -4.280 -99.200 -91.000 TRP 39 1.040 10.322 -12.769 4.857 -99.200 -91.000 TRP6 39 1.020 12.462 -12.147 4.107 -99.200 -91.000 PHE 45 1.000 19.465 -18.705 -2.344 -99.200 -91.000 TYR 51 0.840 10.819 -13.567 -7.067 -99.200 -91.000 HIS 53 0.900 7.266 -15.111 -14.658 -99.200 -91.000 PHE 54 1.000 14.135 -12.309 -18.470 -99.200 -91.000 PHE 90 1.000 21.517 -9.579 6.811 -99.200 -91.000 HIS 95 0.900 14.805 -5.226 11.523 -99.200 -91.000 PHE 100 1.000 20.504 -13.234 -5.556 -99.200 -91.000 HIS 107 0.900 26.636 -14.705 -14.531 -99.200 -91.000 TYR 112 0.840 22.882 -9.057 -9.310 -99.200 -91.000 PHE 121 1.000 5.572 1.892 4.109 -99.200 -91.000 TYR 130 0.840 1.345 0.897 0.627 -99.200 -91.000 TYR 137 0.840 21.639 -3.481 -10.064 -99.200 -91.000 PHE 153 1.000 21.427 -7.890 -19.065 -99.200 -91.000 HIS 175 0.900 7.043 -23.885 -1.661 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kb3A1 SER 13 HA 0.01 -0.05 0.19 -0.75 4.49 3.89 3kb3A1 SER 13 HB2 0.01 0.09 0.04 -0.04 3.95 4.05 3kb3A1 SER 13 HB3 0.02 -0.09 -0.03 -0.04 3.93 3.79 3kb3A1 GLU 14 H -0.08 0.12 0.08 -0.55 8.60 8.17 3kb3A1 GLU 14 HA -0.43 0.16 0.43 -0.75 4.29 3.69 3kb3A1 GLU 14 HB2 -0.24 0.03 0.13 -0.04 2.09 1.97 3kb3A1 GLU 14 HB3 -0.16 -0.09 0.16 -0.04 1.99 1.85 3kb3A1 GLU 14 HG2 -0.48 0.01 -0.09 -0.04 2.34 1.74 3kb3A1 GLU 14 HG3 -1.20 0.04 -0.02 -0.04 2.34 1.12 3kb3A1 GLN 15 H -0.05 0.12 0.03 -0.55 8.47 8.02 3kb3A1 GLN 15 HA 0.01 0.08 0.28 -0.75 4.36 3.97 3kb3A1 GLN 15 HB2 -0.02 0.00 0.11 -0.04 2.15 2.20 3kb3A1 GLN 15 HB3 -0.00 0.02 0.02 -0.04 2.02 2.02 3kb3A1 GLN 15 HG2 0.01 -0.00 0.04 -0.04 2.40 2.41 3kb3A1 GLN 15 HG3 -0.00 0.03 0.00 -0.04 2.39 2.38 3kb3A1 GLN 15 HE21 0.00 0.02 -0.04 -0.04 6.97 6.91 3kb3A1 GLN 15 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.64 3kb3A1 LYS 16 H 0.02 0.07 -0.48 -0.55 8.42 7.47 3kb3A1 LYS 16 HA 0.03 0.07 0.40 -0.75 4.32 4.06 3kb3A1 LYS 16 HB2 0.03 0.13 -0.03 -0.04 1.87 1.96 3kb3A1 LYS 16 HB3 0.03 0.03 0.06 -0.04 1.79 1.87 3kb3A1 LYS 16 HG2 0.01 0.02 -0.03 -0.04 1.46 1.42 3kb3A1 LYS 16 HG3 0.01 -0.14 -0.05 -0.04 1.46 1.25 3kb3A1 LYS 16 HD2 0.01 0.06 -0.01 -0.04 1.69 1.71 3kb3A1 LYS 16 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 3kb3A1 LYS 16 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 3kb3A1 LYS 16 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.88 3kb3A1 THR 17 H 0.10 0.43 -0.21 -0.55 8.28 8.05 3kb3A1 THR 17 HA 0.08 0.10 0.83 -0.75 4.39 4.65 3kb3A1 THR 17 HB 0.40 0.08 0.14 -0.04 4.32 4.89 3kb3A1 THR 17 HG23 0.05 -0.03 -0.00 -0.04 1.22 1.21 3kb3A1 LEU 18 H 0.13 0.35 -0.08 -0.55 8.37 8.22 3kb3A1 LEU 18 HA 0.13 0.06 0.58 -0.75 4.35 4.37 3kb3A1 LEU 18 HB2 0.07 0.03 0.05 -0.04 1.64 1.75 3kb3A1 LEU 18 HB3 0.08 -0.04 -0.01 -0.04 1.64 1.63 3kb3A1 LEU 18 HG 0.28 0.13 -0.07 -0.04 1.64 1.94 3kb3A1 LEU 18 HD13 0.07 -0.03 -0.14 -0.04 0.93 0.78 3kb3A1 LEU 18 HD23 0.25 0.01 -0.07 -0.04 0.89 1.03 3kb3A1 GLU 19 H 0.05 0.43 -0.10 -0.55 8.60 8.44 3kb3A1 GLU 19 HA 0.03 -0.01 0.40 -0.75 4.29 3.97 3kb3A1 GLU 19 HB2 0.03 0.11 0.10 -0.04 2.09 2.28 3kb3A1 GLU 19 HB3 0.01 -0.03 -0.04 -0.04 1.99 1.90 3kb3A1 GLU 19 HG2 0.02 -0.05 0.03 -0.04 2.34 2.29 3kb3A1 GLU 19 HG3 0.02 0.20 0.04 -0.04 2.34 2.56 3kb3A1 PRO 20 HA -0.02 0.05 0.45 -0.51 4.44 4.41 3kb3A1 PRO 20 HB2 0.02 0.07 -0.04 -0.04 2.28 2.28 3kb3A1 PRO 20 HB3 -0.01 0.01 0.03 -0.04 2.02 2.01 3kb3A1 PRO 20 HG2 0.03 0.11 0.06 -0.04 2.03 2.19 3kb3A1 PRO 20 HG3 0.01 0.00 0.03 -0.04 2.03 2.03 3kb3A1 PRO 20 HD2 0.05 0.19 -0.56 -0.04 3.68 3.32 3kb3A1 PRO 20 HD3 0.03 0.12 -0.02 -0.04 3.65 3.75 3kb3A1 VAL 21 H 0.08 0.30 -0.21 -0.55 8.24 7.86 3kb3A1 VAL 21 HA 0.18 0.02 0.53 -0.75 4.13 4.11 3kb3A1 VAL 21 HB 0.16 0.10 0.13 -0.04 2.12 2.47 3kb3A1 VAL 21 HG13 0.30 -0.01 -0.11 -0.04 0.97 1.12 3kb3A1 VAL 21 HG23 0.12 0.03 0.05 -0.04 0.95 1.11 3kb3A1 ILE 22 H 0.11 0.69 -0.17 -0.55 8.25 8.32 3kb3A1 ILE 22 HA 0.29 -0.03 0.28 -0.75 4.18 3.96 3kb3A1 ILE 22 HB 0.05 0.08 0.14 -0.04 1.89 2.12 3kb3A1 ILE 22 HG12 -0.02 -0.03 -0.05 -0.04 1.49 1.35 3kb3A1 ILE 22 HG13 0.07 0.07 -0.05 -0.04 1.21 1.26 3kb3A1 ILE 22 HG23 0.04 0.00 -0.12 -0.04 0.93 0.81 3kb3A1 ILE 22 HD13 0.01 -0.03 -0.13 -0.04 0.88 0.69 3kb3A1 LYS 23 H 0.01 0.63 -0.08 -0.55 8.42 8.43 3kb3A1 LYS 23 HA -0.04 0.01 0.21 -0.75 4.32 3.75 3kb3A1 LYS 23 HB2 -0.02 0.02 0.07 -0.04 1.87 1.90 3kb3A1 LYS 23 HB3 -0.05 0.03 0.10 -0.04 1.79 1.82 3kb3A1 LYS 23 HG2 -0.08 0.01 -0.12 -0.04 1.46 1.23 3kb3A1 LYS 23 HG3 -0.05 -0.02 0.01 -0.04 1.46 1.36 3kb3A1 LYS 23 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.56 3kb3A1 LYS 23 HD3 -0.04 -0.01 -0.05 -0.04 1.68 1.54 3kb3A1 LYS 23 HE2 -0.04 -0.00 -0.04 -0.04 2.99 2.86 3kb3A1 LYS 23 HE3 -0.04 -0.00 -0.03 -0.04 2.99 2.88 3kb3A1 THR 24 H -0.12 0.53 -0.33 -0.55 8.28 7.81 3kb3A1 THR 24 HA -0.30 0.02 0.33 -0.75 4.39 3.68 3kb3A1 THR 24 HB -0.84 0.01 0.11 -0.04 4.32 3.56 3kb3A1 THR 24 HG23 -0.80 -0.04 -0.07 -0.04 1.22 0.27 3kb3A1 TYR 25 H -0.11 0.55 -0.02 -0.55 8.29 8.16 3kb3A1 TYR 25 HA -0.28 0.20 0.84 -0.75 4.56 4.57 3kb3A1 TYR 25 HB2 -0.53 0.06 -0.08 -0.04 3.06 2.47 3kb3A1 TYR 25 HB3 -0.36 -0.06 -0.05 -0.04 2.98 2.46 3kb3A1 TYR 25 HD2 -0.11 0.08 -0.03 -0.04 7.15 7.05 3kb3A1 TYR 25 HE2 -0.03 -0.03 -0.06 -0.04 6.85 6.69 3kb3A1 HIS 26 H 0.01 0.46 -0.03 -0.55 8.41 8.31 3kb3A1 HIS 26 HA -0.05 0.13 0.74 -0.75 4.63 4.70 3kb3A1 HIS 26 HB2 0.03 0.01 0.17 -0.04 3.26 3.43 3kb3A1 HIS 26 HB3 0.03 -0.08 0.11 -0.04 3.20 3.23 3kb3A1 HIS 26 HD2 0.11 0.04 -0.35 -0.04 6.97 6.73 3kb3A1 HIS 26 HE1 0.10 0.10 -0.21 -0.04 7.75 7.69 3kb3A1 GLN 27 H -0.19 0.23 -0.36 -0.55 8.47 7.60 3kb3A1 GLN 27 HA -0.02 0.07 0.51 -0.75 4.36 4.17 3kb3A1 GLN 27 HB2 -0.11 0.11 -0.01 -0.04 2.15 2.09 3kb3A1 GLN 27 HB3 -0.07 -0.02 -0.02 -0.04 2.02 1.86 3kb3A1 GLN 27 HG2 -0.02 -0.07 0.05 -0.04 2.40 2.33 3kb3A1 GLN 27 HG3 -0.01 0.16 -0.30 -0.04 2.39 2.19 3kb3A1 GLN 27 HE21 -0.03 -0.07 -0.04 -0.04 6.97 6.79 3kb3A1 GLN 27 HE22 -0.01 -0.01 -0.13 -0.04 7.69 7.49 3kb3A1 PHE 28 H 0.09 0.17 0.02 -0.55 8.34 8.07 3kb3A1 PHE 28 HA -0.04 0.19 0.56 -0.75 4.62 4.58 3kb3A1 PHE 28 HB2 -0.05 -0.03 -0.08 -0.04 3.15 2.95 3kb3A1 PHE 28 HB3 -0.04 0.02 -0.01 -0.04 3.06 2.99 3kb3A1 PHE 28 HD2 -0.04 -0.07 -0.15 -0.04 7.28 6.98 3kb3A1 PHE 28 HE2 -0.04 -0.03 -0.14 -0.04 7.38 7.13 3kb3A1 PHE 28 HZ -0.07 -0.04 -0.20 -0.04 7.32 6.97 3kb3A1 GLU 29 H 0.20 0.11 0.04 -0.55 8.60 8.40 3kb3A1 GLU 29 HA 0.03 0.12 0.44 -0.75 4.29 4.13 3kb3A1 GLU 29 HB2 0.06 -0.04 0.06 -0.04 2.09 2.13 3kb3A1 GLU 29 HB3 0.03 0.07 -0.02 -0.04 1.99 2.03 3kb3A1 GLU 29 HG2 0.02 0.03 -0.02 -0.04 2.34 2.32 3kb3A1 GLU 29 HG3 0.07 -0.03 0.02 -0.04 2.34 2.37 3kb3A1 PRO 30 HA 0.02 0.04 0.47 -0.51 4.44 4.46 3kb3A1 PRO 30 HB2 0.01 -0.01 0.03 -0.04 2.28 2.26 3kb3A1 PRO 30 HB3 0.01 0.03 0.11 -0.04 2.02 2.12 3kb3A1 PRO 30 HG2 0.01 -0.01 0.12 -0.04 2.03 2.11 3kb3A1 PRO 30 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 3kb3A1 PRO 30 HD2 0.01 0.03 0.21 -0.04 3.68 3.89 3kb3A1 PRO 30 HD3 0.01 0.23 0.26 -0.04 3.65 4.12 3kb3A1 ASP 31 H 0.01 0.26 0.22 -0.55 8.40 8.34 3kb3A1 ASP 31 HA 0.01 0.08 0.13 -0.75 4.63 4.09 3kb3A1 ASP 31 HB2 0.01 -0.06 0.15 -0.04 2.71 2.76 3kb3A1 ASP 31 HB3 0.01 0.24 0.22 -0.04 2.70 3.13 3kb3A1 PRO 32 HA 0.01 0.11 0.31 -0.51 4.44 4.35 3kb3A1 PRO 32 HB2 0.00 0.04 -0.04 -0.04 2.28 2.24 3kb3A1 PRO 32 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 3kb3A1 PRO 32 HG2 0.00 0.05 0.07 -0.04 2.03 2.12 3kb3A1 PRO 32 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 3kb3A1 PRO 32 HD2 0.00 0.10 0.17 -0.04 3.68 3.92 3kb3A1 PRO 32 HD3 0.00 0.16 0.21 -0.04 3.65 3.98 3kb3A1 THR 33 H 0.00 0.07 -0.29 -0.55 8.28 7.52 3kb3A1 THR 33 HA 0.01 0.18 0.81 -0.75 4.39 4.63 3kb3A1 THR 33 HB 0.01 0.01 0.16 -0.04 4.32 4.46 3kb3A1 THR 33 HG23 0.00 -0.01 -0.00 -0.04 1.22 1.17 3kb3A1 THR 34 H 0.00 0.37 -0.12 -0.55 8.28 7.99 3kb3A1 THR 34 HA 0.01 0.15 1.12 -0.75 4.39 4.92 3kb3A1 THR 34 HB -0.04 0.05 -0.01 -0.04 4.32 4.27 3kb3A1 THR 34 HG23 -0.03 -0.03 -0.24 -0.04 1.22 0.88 3kb3A1 CYS 35 H 0.04 0.75 0.33 -0.55 8.50 9.06 3kb3A1 CYS 35 HA 0.02 0.08 0.83 -0.75 4.58 4.75 3kb3A1 CYS 35 HB2 0.08 -0.04 0.00 -0.04 2.97 2.97 3kb3A1 CYS 35 HB3 0.14 0.03 0.03 -0.04 2.97 3.13 3kb3A1 THR 36 H -0.05 0.22 0.20 -0.55 8.28 8.10 3kb3A1 THR 36 HA -0.31 0.42 1.05 -0.75 4.39 4.80 3kb3A1 THR 36 HB -0.08 0.05 0.08 -0.04 4.32 4.33 3kb3A1 THR 36 HG23 -0.06 -0.00 -0.18 -0.04 1.22 0.93 3kb3A1 SER 37 H -0.57 0.45 0.35 -0.55 8.46 8.14 3kb3A1 SER 37 HA -0.15 0.07 0.55 -0.75 4.49 4.20 3kb3A1 SER 37 HB2 -0.18 0.10 -0.25 -0.04 3.95 3.57 3kb3A1 SER 37 HB3 -0.60 -0.03 -0.16 -0.04 3.93 3.09 3kb3A1 LEU 38 H -0.06 0.23 0.15 -0.55 8.37 8.15 3kb3A1 LEU 38 HA -0.02 0.25 1.01 -0.75 4.35 4.83 3kb3A1 LEU 38 HB2 -0.03 -0.02 -0.07 -0.04 1.64 1.48 3kb3A1 LEU 38 HB3 -0.03 -0.04 0.11 -0.04 1.64 1.64 3kb3A1 LEU 38 HG -0.07 0.06 -0.04 -0.04 1.64 1.55 3kb3A1 LEU 38 HD13 -0.05 -0.02 -0.08 -0.04 0.93 0.75 3kb3A1 LEU 38 HD23 -0.16 0.01 -0.24 -0.04 0.89 0.47 3kb3A1 ILE 39 H 0.06 0.87 0.35 -0.55 8.25 8.99 3kb3A1 ILE 39 HA 0.04 0.12 0.94 -0.75 4.18 4.52 3kb3A1 ILE 39 HB 0.11 0.01 0.06 -0.04 1.89 2.02 3kb3A1 ILE 39 HG12 0.10 0.02 -0.13 -0.04 1.49 1.45 3kb3A1 ILE 39 HG13 0.18 0.02 -0.16 -0.04 1.21 1.21 3kb3A1 ILE 39 HG23 0.06 0.00 -0.14 -0.04 0.93 0.82 3kb3A1 ILE 39 HD13 0.14 -0.01 -0.07 -0.04 0.88 0.90 3kb3A1 THR 40 H 0.02 0.18 0.17 -0.55 8.28 8.11 3kb3A1 THR 40 HA 0.01 0.32 1.01 -0.75 4.39 4.99 3kb3A1 THR 40 HB 0.01 -0.03 0.12 -0.04 4.32 4.37 3kb3A1 THR 40 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.05 3kb3A1 GLN 41 H 0.03 0.75 0.33 -0.55 8.47 9.03 3kb3A1 GLN 41 HA 0.01 0.13 0.80 -0.75 4.36 4.54 3kb3A1 GLN 41 HB2 0.03 -0.00 -0.13 -0.04 2.15 2.00 3kb3A1 GLN 41 HB3 0.03 -0.04 0.06 -0.04 2.02 2.03 3kb3A1 GLN 41 HG2 0.00 0.09 -0.27 -0.04 2.40 2.18 3kb3A1 GLN 41 HG3 -0.01 0.06 -0.52 -0.04 2.39 1.88 3kb3A1 GLN 41 HE21 -0.01 -0.07 0.07 -0.04 6.97 6.92 3kb3A1 GLN 41 HE22 -0.03 0.42 0.09 -0.04 7.69 8.13 3kb3A1 ARG 42 H -0.02 0.15 0.13 -0.55 8.46 8.17 3kb3A1 ARG 42 HA 0.04 0.28 0.87 -0.75 4.34 4.78 3kb3A1 ARG 42 HB2 -0.04 -0.06 0.06 -0.04 1.90 1.82 3kb3A1 ARG 42 HB3 -0.13 -0.01 0.11 -0.04 1.80 1.73 3kb3A1 ARG 42 HG2 -0.20 0.07 -0.06 -0.04 1.67 1.44 3kb3A1 ARG 42 HG3 0.06 -0.01 -0.03 -0.04 1.67 1.64 3kb3A1 ARG 42 HD2 -0.37 0.01 -0.08 -0.04 3.22 2.74 3kb3A1 ARG 42 HD3 -0.55 -0.04 -0.07 -0.04 3.22 2.52 3kb3A1 ILE 43 H 0.03 0.82 0.44 -0.55 8.25 8.99 3kb3A1 ILE 43 HA -0.10 0.15 0.89 -0.75 4.18 4.37 3kb3A1 ILE 43 HB 0.03 -0.06 0.04 -0.04 1.89 1.85 3kb3A1 ILE 43 HG12 -0.01 0.03 -0.09 -0.04 1.49 1.37 3kb3A1 ILE 43 HG13 -0.00 -0.04 -0.53 -0.04 1.21 0.59 3kb3A1 ILE 43 HG23 0.02 0.01 -0.16 -0.04 0.93 0.76 3kb3A1 ILE 43 HD13 -0.01 0.02 -0.21 -0.04 0.88 0.64 3kb3A1 HIS 44 H -0.03 0.22 0.08 -0.55 8.41 8.13 3kb3A1 HIS 44 HA 0.12 0.11 0.87 -0.75 4.63 4.98 3kb3A1 HIS 44 HB2 0.03 0.04 0.23 -0.04 3.26 3.51 3kb3A1 HIS 44 HB3 0.04 0.04 0.15 -0.04 3.20 3.39 3kb3A1 HIS 44 HD2 -0.01 0.04 0.01 -0.04 6.97 6.97 3kb3A1 HIS 44 HE1 -0.23 -0.04 -0.07 -0.04 7.75 7.37 3kb3A1 ALA 45 H 0.12 0.49 -0.06 -0.55 8.40 8.41 3kb3A1 ALA 45 HA 0.08 0.14 0.49 -0.75 4.34 4.30 3kb3A1 ALA 45 HB3 0.05 0.03 -0.20 -0.04 1.41 1.25 3kb3A1 PRO 46 HA 0.03 0.09 0.46 -0.51 4.44 4.52 3kb3A1 PRO 46 HB2 0.03 -0.11 -0.01 -0.04 2.28 2.15 3kb3A1 PRO 46 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 3kb3A1 PRO 46 HG2 0.03 0.10 0.06 -0.04 2.03 2.18 3kb3A1 PRO 46 HG3 0.04 0.07 0.05 -0.04 2.03 2.15 3kb3A1 PRO 46 HD2 0.04 0.16 0.18 -0.04 3.68 4.03 3kb3A1 PRO 46 HD3 0.06 0.23 0.18 -0.04 3.65 4.07 3kb3A1 ALA 47 H -0.01 0.20 0.11 -0.55 8.40 8.15 3kb3A1 ALA 47 HA 0.04 0.08 0.28 -0.75 4.34 3.99 3kb3A1 ALA 47 HB3 -0.05 0.04 -0.01 -0.04 1.41 1.36 3kb3A1 SER 48 H 0.02 0.03 -0.34 -0.55 8.46 7.63 3kb3A1 SER 48 HA 0.11 0.11 0.42 -0.75 4.49 4.37 3kb3A1 SER 48 HB2 0.05 0.06 0.07 -0.04 3.95 4.08 3kb3A1 SER 48 HB3 0.02 -0.02 0.06 -0.04 3.93 3.95 3kb3A1 VAL 49 H 0.05 0.38 -0.43 -0.55 8.24 7.69 3kb3A1 VAL 49 HA 0.04 0.15 0.78 -0.75 4.13 4.35 3kb3A1 VAL 49 HB 0.04 0.06 0.06 -0.04 2.12 2.23 3kb3A1 VAL 49 HG13 0.03 0.04 -0.02 -0.04 0.97 0.98 3kb3A1 VAL 49 HG23 0.03 -0.03 -0.06 -0.04 0.95 0.85 3kb3A1 VAL 50 H 0.06 0.29 -0.05 -0.55 8.24 7.99 3kb3A1 VAL 50 HA 0.00 0.11 0.35 -0.75 4.13 3.84 3kb3A1 VAL 50 HB 0.08 -0.05 0.03 -0.04 2.12 2.14 3kb3A1 VAL 50 HG13 0.02 -0.00 -0.20 -0.04 0.97 0.75 3kb3A1 VAL 50 HG23 0.03 0.05 -0.17 -0.04 0.95 0.82 3kb3A1 TRP 51 H 0.24 0.63 -0.05 -0.55 7.97 8.25 3kb3A1 TRP 51 HA -0.02 -0.02 0.19 -0.75 4.62 4.02 3kb3A1 TRP 51 HB2 -0.03 -0.02 0.08 -0.04 3.23 3.23 3kb3A1 TRP 51 HB3 -0.03 0.14 0.10 -0.04 3.23 3.41 3kb3A1 TRP 51 HD1 -0.03 0.03 -0.06 -0.04 7.22 7.12 3kb3A1 TRP 51 HE1 -0.04 -0.05 -0.03 -0.04 10.20 10.04 3kb3A1 TRP 51 HE3 -0.01 0.04 -0.11 -0.04 7.59 7.47 3kb3A1 TRP 51 HZ2 -0.07 -0.09 -0.15 -0.04 7.44 7.10 3kb3A1 TRP 51 HZ3 0.01 0.05 -0.40 -0.04 7.13 6.75 3kb3A1 TRP 51 HH2 -0.06 0.11 -0.34 -0.04 7.19 6.86 3kb3A1 PRO 52 HA -0.47 -0.02 0.13 -0.51 4.44 3.57 3kb3A1 PRO 52 HB2 -0.07 0.04 -0.06 -0.04 2.28 2.16 3kb3A1 PRO 52 HB3 -0.10 -0.03 0.05 -0.04 2.02 1.90 3kb3A1 PRO 52 HG2 0.01 0.18 0.01 -0.04 2.03 2.20 3kb3A1 PRO 52 HG3 0.04 0.07 0.07 -0.04 2.03 2.17 3kb3A1 PRO 52 HD2 0.12 -0.03 -0.74 -0.04 3.68 2.99 3kb3A1 PRO 52 HD3 0.21 0.04 -0.04 -0.04 3.65 3.82 3kb3A1 LEU 53 H -0.09 0.46 -0.42 -0.55 8.37 7.77 3kb3A1 LEU 53 HA -0.03 0.02 0.42 -0.75 4.35 4.01 3kb3A1 LEU 53 HB2 -0.11 0.29 0.12 -0.04 1.64 1.90 3kb3A1 LEU 53 HB3 -0.23 -0.05 -0.15 -0.04 1.64 1.17 3kb3A1 LEU 53 HG 0.00 -0.04 -0.07 -0.04 1.64 1.49 3kb3A1 LEU 53 HD13 0.04 -0.00 -0.06 -0.04 0.93 0.86 3kb3A1 LEU 53 HD23 -0.05 0.05 -0.11 -0.04 0.89 0.75 3kb3A1 ILE 54 H -0.17 0.35 -0.16 -0.55 8.25 7.72 3kb3A1 ILE 54 HA 0.07 0.05 0.41 -0.75 4.18 3.95 3kb3A1 ILE 54 HB -0.14 0.14 0.04 -0.04 1.89 1.89 3kb3A1 ILE 54 HG12 -0.00 -0.04 -0.11 -0.04 1.49 1.30 3kb3A1 ILE 54 HG13 -0.16 0.04 -0.11 -0.04 1.21 0.94 3kb3A1 ILE 54 HG23 0.08 -0.02 -0.24 -0.04 0.93 0.71 3kb3A1 ILE 54 HD13 0.17 -0.02 -0.19 -0.04 0.88 0.80 3kb3A1 ARG 55 H -0.56 0.38 -0.27 -0.55 8.46 7.46 3kb3A1 ARG 55 HA -0.50 0.00 0.15 -0.75 4.34 3.24 3kb3A1 ARG 55 HB2 -2.06 -0.01 -0.09 -0.04 1.90 -0.29 3kb3A1 ARG 55 HB3 -0.76 0.05 -0.06 -0.04 1.80 0.98 3kb3A1 ARG 55 HG2 -0.43 -0.04 -0.08 -0.04 1.67 1.07 3kb3A1 ARG 55 HG3 -0.30 -0.01 -0.15 -0.04 1.67 1.17 3kb3A1 ARG 55 HD2 -0.29 0.04 0.06 -0.04 3.22 2.98 3kb3A1 ARG 55 HD3 -0.31 -0.03 -0.06 -0.04 3.22 2.78 3kb3A1 ARG 56 H -0.20 0.43 -0.47 -0.55 8.46 7.68 3kb3A1 ARG 56 HA -0.13 0.01 0.58 -0.75 4.34 4.05 3kb3A1 ARG 56 HB2 -0.21 0.08 0.09 -0.04 1.90 1.82 3kb3A1 ARG 56 HB3 -0.11 0.14 0.14 -0.04 1.80 1.94 3kb3A1 ARG 56 HG2 -0.25 0.02 -0.03 -0.04 1.67 1.37 3kb3A1 ARG 56 HG3 -0.13 -0.20 -0.18 -0.04 1.67 1.11 3kb3A1 ARG 56 HD2 -0.23 0.03 0.01 -0.04 3.22 2.99 3kb3A1 ARG 56 HD3 -0.58 0.02 -0.03 -0.04 3.22 2.59 3kb3A1 PHE 57 H 0.08 0.35 0.15 -0.55 8.34 8.37 3kb3A1 PHE 57 HA -0.11 0.14 0.11 -0.75 4.62 4.00 3kb3A1 PHE 57 HB2 -0.08 0.17 0.05 -0.04 3.15 3.25 3kb3A1 PHE 57 HB3 -0.07 -0.09 0.01 -0.04 3.06 2.87 3kb3A1 PHE 57 HD2 -0.06 0.03 -0.19 -0.04 7.28 7.01 3kb3A1 PHE 57 HE2 -0.12 -0.04 -0.24 -0.04 7.38 6.94 3kb3A1 PHE 57 HZ 0.02 -0.07 -0.60 -0.04 7.32 6.63 3kb3A1 ASP 58 H -0.00 0.08 -0.29 -0.55 8.40 7.63 3kb3A1 ASP 58 HA -0.17 0.12 0.45 -0.75 4.63 4.27 3kb3A1 ASP 58 HB2 -0.03 -0.04 0.04 -0.04 2.71 2.64 3kb3A1 ASP 58 HB3 0.00 -0.04 -0.05 -0.04 2.70 2.57 3kb3A1 ASN 59 H -0.10 0.55 -0.58 -0.55 8.53 7.85 3kb3A1 ASN 59 HA -0.06 0.12 0.74 -0.75 4.76 4.80 3kb3A1 ASN 59 HB2 0.04 -0.07 -0.24 -0.04 2.88 2.57 3kb3A1 ASN 59 HB3 0.02 0.12 0.07 -0.04 2.79 2.96 3kb3A1 ASN 59 HD21 0.02 0.02 -0.04 -0.04 7.03 6.99 3kb3A1 ASN 59 HD22 -0.00 0.06 0.03 -0.04 7.74 7.79 3kb3A1 PRO 60 HA -0.25 0.21 0.35 -0.51 4.44 4.24 3kb3A1 PRO 60 HB2 -0.38 -0.05 -0.04 -0.04 2.28 1.77 3kb3A1 PRO 60 HB3 -0.36 0.08 0.00 -0.04 2.02 1.71 3kb3A1 PRO 60 HG2 -0.23 -0.00 -0.08 -0.04 2.03 1.68 3kb3A1 PRO 60 HG3 -0.35 0.03 -0.07 -0.04 2.03 1.60 3kb3A1 PRO 60 HD2 -0.19 0.15 -0.28 -0.04 3.68 3.32 3kb3A1 PRO 60 HD3 -0.31 0.38 -0.17 -0.04 3.65 3.50 3kb3A1 GLU 61 H -0.12 0.13 -0.44 -0.55 8.60 7.62 3kb3A1 GLU 61 HA -0.11 0.16 0.06 -0.75 4.29 3.65 3kb3A1 GLU 61 HB2 -0.04 0.20 -0.07 -0.04 2.09 2.13 3kb3A1 GLU 61 HB3 -0.08 -0.09 -0.19 -0.04 1.99 1.59 3kb3A1 GLU 61 HG2 -0.03 0.04 -0.24 -0.04 2.34 2.07 3kb3A1 GLU 61 HG3 -0.04 0.06 -0.13 -0.04 2.34 2.20 3kb3A1 ARG 62 H -0.01 0.31 -0.69 -0.55 8.46 7.51 3kb3A1 ARG 62 HA 0.07 0.03 0.30 -0.75 4.34 3.98 3kb3A1 ARG 62 HB2 0.12 0.20 0.07 -0.04 1.90 2.26 3kb3A1 ARG 62 HB3 0.14 -0.00 -0.05 -0.04 1.80 1.84 3kb3A1 ARG 62 HG2 0.04 -0.07 -0.04 -0.04 1.67 1.56 3kb3A1 ARG 62 HG3 0.10 -0.00 0.01 -0.04 1.67 1.73 3kb3A1 ARG 62 HD2 0.03 -0.05 -0.04 -0.04 3.22 3.12 3kb3A1 ARG 62 HD3 0.07 0.04 -0.04 -0.04 3.22 3.25 3kb3A1 TYR 63 H -0.11 0.41 -0.15 -0.55 8.29 7.89 3kb3A1 TYR 63 HA -0.10 0.24 0.88 -0.75 4.56 4.82 3kb3A1 TYR 63 HB2 -0.08 -0.06 -0.24 -0.04 3.06 2.63 3kb3A1 TYR 63 HB3 -0.03 0.01 -0.32 -0.04 2.98 2.60 3kb3A1 TYR 63 HD2 -0.04 0.03 -0.15 -0.04 7.15 6.95 3kb3A1 TYR 63 HE2 -0.01 0.09 -0.17 -0.04 6.85 6.72 3kb3A1 LYS 64 H -0.38 0.49 0.02 -0.55 8.42 8.00 3kb3A1 LYS 64 HA -0.22 0.08 0.79 -0.75 4.32 4.21 3kb3A1 LYS 64 HB2 -0.29 -0.01 -0.13 -0.04 1.87 1.40 3kb3A1 LYS 64 HB3 -0.17 -0.11 -0.06 -0.04 1.79 1.42 3kb3A1 LYS 64 HG2 -0.39 0.02 -0.13 -0.04 1.46 0.92 3kb3A1 LYS 64 HG3 -1.16 0.12 -0.07 -0.04 1.46 0.30 3kb3A1 LYS 64 HD2 -0.33 -0.04 -0.11 -0.04 1.69 1.17 3kb3A1 LYS 64 HD3 -0.17 -0.04 -0.12 -0.04 1.68 1.31 3kb3A1 LYS 64 HE2 -0.07 0.01 -0.12 -0.04 2.99 2.76 3kb3A1 LYS 64 HE3 -0.42 0.07 -0.08 -0.04 2.99 2.52 3kb3A1 HIS 65 H -0.22 0.24 -0.03 -0.55 8.41 7.86 3kb3A1 HIS 65 HA -0.14 0.30 0.31 -0.75 4.63 4.36 3kb3A1 HIS 65 HB2 -0.31 -0.04 0.00 -0.04 3.26 2.88 3kb3A1 HIS 65 HB3 -0.21 0.00 0.11 -0.04 3.20 3.06 3kb3A1 HIS 65 HD2 -0.08 0.12 -0.56 -0.04 6.97 6.41 3kb3A1 HIS 65 HE1 -0.03 -0.04 -0.02 -0.04 7.75 7.63 3kb3A1 PHE 66 H -0.03 0.03 -0.44 -0.55 8.34 7.35 3kb3A1 PHE 66 HA -0.00 0.22 0.80 -0.75 4.62 4.88 3kb3A1 PHE 66 HB2 -0.06 -0.02 -0.09 -0.04 3.15 2.93 3kb3A1 PHE 66 HB3 -0.04 -0.02 0.03 -0.04 3.06 3.00 3kb3A1 PHE 66 HD2 -0.04 0.02 -0.04 -0.04 7.28 7.17 3kb3A1 PHE 66 HE2 -0.03 0.02 -0.06 -0.04 7.38 7.27 3kb3A1 PHE 66 HZ -0.02 0.00 -0.07 -0.04 7.32 7.19 3kb3A1 VAL 67 H 0.01 0.40 -0.26 -0.55 8.24 7.83 3kb3A1 VAL 67 HA 0.00 0.10 0.65 -0.75 4.13 4.13 3kb3A1 VAL 67 HB -0.07 0.31 0.06 -0.04 2.12 2.38 3kb3A1 VAL 67 HG13 -0.08 -0.01 -0.39 -0.04 0.97 0.45 3kb3A1 VAL 67 HG23 -0.10 -0.06 -0.18 -0.04 0.95 0.57 3kb3A1 LYS 68 H -0.01 0.77 0.32 -0.55 8.42 8.95 3kb3A1 LYS 68 HA -0.02 0.10 0.49 -0.75 4.32 4.14 3kb3A1 LYS 68 HB2 0.00 -0.07 -0.23 -0.04 1.87 1.53 3kb3A1 LYS 68 HB3 -0.01 0.09 -0.22 -0.04 1.79 1.61 3kb3A1 LYS 68 HG2 -0.01 -0.03 -0.28 -0.04 1.46 1.10 3kb3A1 LYS 68 HG3 -0.02 -0.01 -0.03 -0.04 1.46 1.36 3kb3A1 LYS 68 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.57 3kb3A1 LYS 68 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 3kb3A1 LYS 68 HE2 -0.00 0.14 -0.09 -0.04 2.99 3.00 3kb3A1 LYS 68 HE3 -0.01 -0.05 -0.07 -0.04 2.99 2.83 3kb3A1 ARG 69 H -0.03 0.36 0.26 -0.55 8.46 8.50 3kb3A1 ARG 69 HA -0.04 0.14 0.45 -0.75 4.34 4.14 3kb3A1 ARG 69 HB2 -0.03 0.01 0.16 -0.04 1.90 2.01 3kb3A1 ARG 69 HB3 -0.02 0.10 -0.16 -0.04 1.80 1.67 3kb3A1 ARG 69 HG2 -0.02 -0.06 -0.00 -0.04 1.67 1.55 3kb3A1 ARG 69 HG3 -0.03 -0.01 -0.16 -0.04 1.67 1.44 3kb3A1 ARG 69 HD2 -0.01 -0.03 -0.05 -0.04 3.22 3.08 3kb3A1 ARG 69 HD3 -0.02 0.03 -0.04 -0.04 3.22 3.15 3kb3A1 CYS 70 H -0.05 0.31 0.20 -0.55 8.50 8.41 3kb3A1 CYS 70 HA -0.08 0.32 0.66 -0.75 4.58 4.73 3kb3A1 CYS 70 HB2 -0.13 -0.05 -0.08 -0.04 2.97 2.67 3kb3A1 CYS 70 HB3 -0.10 0.05 0.02 -0.04 2.97 2.90 3kb3A1 ARG 71 H -0.06 0.45 0.29 -0.55 8.46 8.58 3kb3A1 ARG 71 HA -0.03 0.14 0.70 -0.75 4.34 4.39 3kb3A1 ARG 71 HB2 -0.01 0.04 0.14 -0.04 1.90 2.03 3kb3A1 ARG 71 HB3 -0.02 0.04 -0.17 -0.04 1.80 1.60 3kb3A1 ARG 71 HG2 -0.01 -0.01 -0.06 -0.04 1.67 1.55 3kb3A1 ARG 71 HG3 -0.02 -0.07 0.05 -0.04 1.67 1.59 3kb3A1 ARG 71 HD2 -0.00 -0.08 -0.52 -0.04 3.22 2.57 3kb3A1 ARG 71 HD3 -0.00 0.10 -0.08 -0.04 3.22 3.20 3kb3A1 LEU 72 H -0.01 0.17 0.16 -0.55 8.37 8.14 3kb3A1 LEU 72 HA 0.02 0.14 0.97 -0.75 4.35 4.72 3kb3A1 LEU 72 HB2 0.02 -0.03 0.16 -0.04 1.64 1.74 3kb3A1 LEU 72 HB3 0.03 0.07 -0.12 -0.04 1.64 1.58 3kb3A1 LEU 72 HG 0.09 0.10 -0.12 -0.04 1.64 1.67 3kb3A1 LEU 72 HD13 0.07 -0.01 -0.16 -0.04 0.93 0.79 3kb3A1 LEU 72 HD23 0.05 0.04 -0.19 -0.04 0.89 0.75 3kb3A1 ILE 73 H 0.04 0.56 0.40 -0.55 8.25 8.69 3kb3A1 ILE 73 HA 0.02 0.20 0.95 -0.75 4.18 4.60 3kb3A1 ILE 73 HB 0.02 -0.02 0.09 -0.04 1.89 1.94 3kb3A1 ILE 73 HG12 0.04 -0.00 -0.19 -0.04 1.49 1.30 3kb3A1 ILE 73 HG13 0.04 0.04 -0.26 -0.04 1.21 0.99 3kb3A1 ILE 73 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 3kb3A1 ILE 73 HD13 0.03 -0.01 -0.10 -0.04 0.88 0.76 3kb3A1 SER 74 H 0.05 0.40 0.29 -0.55 8.46 8.66 3kb3A1 SER 74 HA 0.03 0.10 0.57 -0.75 4.49 4.43 3kb3A1 SER 74 HB2 0.04 0.05 -0.16 -0.04 3.95 3.83 3kb3A1 SER 74 HB3 0.05 -0.04 0.09 -0.04 3.93 4.00 3kb3A1 GLY 75 H 0.02 0.14 0.12 -0.55 8.43 8.17 3kb3A1 GLY 75 HA2 0.02 0.06 0.34 -0.51 4.01 3.91 3kb3A1 GLY 75 HA3 0.03 0.08 0.52 -0.51 4.01 4.13 3kb3A1 ASP 76 H 0.01 0.08 0.15 -0.55 8.40 8.09 3kb3A1 ASP 76 HA 0.02 0.29 0.95 -0.75 4.63 5.14 3kb3A1 ASP 76 HB2 0.00 -0.04 0.05 -0.04 2.71 2.69 3kb3A1 ASP 76 HB3 0.00 0.04 0.19 -0.04 2.70 2.89 3kb3A1 GLY 77 H 0.02 0.11 0.07 -0.55 8.43 8.09 3kb3A1 GLY 77 HA2 0.06 -0.02 0.31 -0.51 4.01 3.86 3kb3A1 GLY 77 HA3 0.00 0.28 1.00 -0.51 4.01 4.79 3kb3A1 ASP 78 H -0.02 -0.05 -0.01 -0.55 8.40 7.77 3kb3A1 ASP 78 HA -0.06 0.22 0.84 -0.75 4.63 4.86 3kb3A1 ASP 78 HB2 -0.02 -0.01 0.05 -0.04 2.71 2.69 3kb3A1 ASP 78 HB3 -0.03 -0.02 0.16 -0.04 2.70 2.77 3kb3A1 VAL 79 H -0.06 0.10 0.12 -0.55 8.24 7.86 3kb3A1 VAL 79 HA -0.11 0.08 0.29 -0.75 4.13 3.64 3kb3A1 VAL 79 HB -0.02 -0.03 0.12 -0.04 2.12 2.15 3kb3A1 VAL 79 HG13 0.02 0.04 -0.06 -0.04 0.97 0.93 3kb3A1 VAL 79 HG23 -0.05 -0.02 -0.05 -0.04 0.95 0.80 3kb3A1 GLY 80 H -0.07 0.73 0.37 -0.55 8.43 8.92 3kb3A1 GLY 80 HA2 -0.00 0.04 0.37 -0.51 4.01 3.91 3kb3A1 GLY 80 HA3 -0.01 0.08 0.61 -0.51 4.01 4.18 3kb3A1 SER 81 H -0.11 0.39 -0.04 -0.55 8.46 8.16 3kb3A1 SER 81 HA 0.03 0.11 0.47 -0.75 4.49 4.35 3kb3A1 SER 81 HB2 -0.14 0.01 0.01 -0.04 3.95 3.79 3kb3A1 SER 81 HB3 0.15 0.08 0.01 -0.04 3.93 4.12 3kb3A1 VAL 82 H 0.12 0.59 0.38 -0.55 8.24 8.78 3kb3A1 VAL 82 HA 0.25 0.39 1.10 -0.75 4.13 5.12 3kb3A1 VAL 82 HB 0.08 -0.12 0.10 -0.04 2.12 2.15 3kb3A1 VAL 82 HG13 0.10 -0.00 -0.19 -0.04 0.97 0.84 3kb3A1 VAL 82 HG23 0.08 0.03 -0.18 -0.04 0.95 0.84 3kb3A1 ARG 83 H 0.19 0.73 0.39 -0.55 8.46 9.21 3kb3A1 ARG 83 HA -0.00 0.15 1.19 -0.75 4.34 4.93 3kb3A1 ARG 83 HB2 -0.20 0.06 -0.04 -0.04 1.90 1.67 3kb3A1 ARG 83 HB3 -0.24 -0.03 -0.11 -0.04 1.80 1.37 3kb3A1 ARG 83 HG2 -0.34 0.06 0.08 -0.04 1.67 1.42 3kb3A1 ARG 83 HG3 -0.28 -0.08 -0.16 -0.04 1.67 1.11 3kb3A1 ARG 83 HD2 -0.61 0.01 -0.09 -0.04 3.22 2.48 3kb3A1 ARG 83 HD3 -1.72 0.13 -0.09 -0.04 3.22 1.51 3kb3A1 GLU 84 H -0.03 0.66 0.37 -0.55 8.60 9.05 3kb3A1 GLU 84 HA -0.01 0.24 1.10 -0.75 4.29 4.86 3kb3A1 GLU 84 HB2 0.01 -0.03 0.03 -0.04 2.09 2.05 3kb3A1 GLU 84 HB3 -0.01 -0.01 0.17 -0.04 1.99 2.10 3kb3A1 GLU 84 HG2 0.00 -0.01 -0.07 -0.04 2.34 2.22 3kb3A1 GLU 84 HG3 -0.01 0.02 -0.30 -0.04 2.34 2.01 3kb3A1 VAL 85 H -0.03 0.85 0.38 -0.55 8.24 8.88 3kb3A1 VAL 85 HA -0.08 0.24 0.85 -0.75 4.13 4.39 3kb3A1 VAL 85 HB -0.07 -0.05 0.12 -0.04 2.12 2.08 3kb3A1 VAL 85 HG13 -0.08 -0.00 -0.24 -0.04 0.97 0.61 3kb3A1 VAL 85 HG23 -0.19 -0.00 -0.13 -0.04 0.95 0.58 3kb3A1 THR 86 H -0.04 0.64 0.36 -0.55 8.28 8.69 3kb3A1 THR 86 HA -0.00 0.20 1.02 -0.75 4.39 4.85 3kb3A1 THR 86 HB -0.02 -0.14 0.17 -0.04 4.32 4.30 3kb3A1 THR 86 HG23 -0.00 0.06 0.06 -0.04 1.22 1.30 3kb3A1 VAL 87 H 0.01 0.57 0.15 -0.55 8.24 8.41 3kb3A1 VAL 87 HA 0.02 0.18 0.55 -0.75 4.13 4.13 3kb3A1 VAL 87 HB 0.01 0.03 -0.13 -0.04 2.12 1.99 3kb3A1 VAL 87 HG13 0.03 0.09 -0.03 -0.04 0.97 1.02 3kb3A1 VAL 87 HG23 -0.01 -0.04 -0.35 -0.04 0.95 0.51 3kb3A1 ILE 88 H 0.07 0.56 0.17 -0.55 8.25 8.51 3kb3A1 ILE 88 HA 0.02 0.02 0.60 -0.75 4.18 4.07 3kb3A1 ILE 88 HB 0.04 -0.04 0.10 -0.04 1.89 1.95 3kb3A1 ILE 88 HG12 0.13 0.19 -0.15 -0.04 1.49 1.62 3kb3A1 ILE 88 HG13 0.14 0.04 0.01 -0.04 1.21 1.36 3kb3A1 ILE 88 HG23 0.02 0.01 -0.26 -0.04 0.93 0.65 3kb3A1 ILE 88 HD13 0.26 -0.04 0.12 -0.04 0.88 1.18 3kb3A1 SER 89 H 0.02 0.06 0.15 -0.55 8.46 8.14 3kb3A1 SER 89 HA 0.02 0.08 0.49 -0.75 4.49 4.33 3kb3A1 SER 89 HB2 0.01 -0.04 0.12 -0.04 3.95 4.00 3kb3A1 SER 89 HB3 0.01 0.02 0.14 -0.04 3.93 4.06 3kb3A1 GLY 90 H 0.02 0.12 0.18 -0.55 8.43 8.20 3kb3A1 GLY 90 HA2 0.02 -0.02 0.33 -0.51 4.01 3.83 3kb3A1 GLY 90 HA3 0.03 0.12 0.61 -0.51 4.01 4.26 3kb3A1 LEU 91 H 0.02 0.17 -0.03 -0.55 8.37 7.97 3kb3A1 LEU 91 HA -0.01 0.23 0.91 -0.75 4.35 4.73 3kb3A1 LEU 91 HB2 -0.00 0.17 0.02 -0.04 1.64 1.79 3kb3A1 LEU 91 HB3 -0.03 -0.06 -0.04 -0.04 1.64 1.47 3kb3A1 LEU 91 HG -0.06 0.02 -0.07 -0.04 1.64 1.49 3kb3A1 LEU 91 HD13 -0.46 -0.02 -0.04 -0.04 0.93 0.37 3kb3A1 LEU 91 HD23 0.07 0.06 -0.30 -0.04 0.89 0.69 3kb3A1 PRO 92 HA -0.03 0.11 0.53 -0.51 4.44 4.54 3kb3A1 PRO 92 HB2 -0.13 -0.03 0.21 -0.04 2.28 2.29 3kb3A1 PRO 92 HB3 -0.09 0.04 0.09 -0.04 2.02 2.01 3kb3A1 PRO 92 HG2 -0.07 -0.02 0.05 -0.04 2.03 1.95 3kb3A1 PRO 92 HG3 -0.20 0.03 0.07 -0.04 2.03 1.89 3kb3A1 PRO 92 HD2 0.02 0.10 0.14 -0.04 3.68 3.90 3kb3A1 PRO 92 HD3 -0.01 0.18 0.16 -0.04 3.65 3.94 3kb3A1 ALA 93 H 0.00 0.69 -0.36 -0.55 8.40 8.19 3kb3A1 ALA 93 HA 0.05 0.12 0.71 -0.75 4.34 4.47 3kb3A1 ALA 93 HB3 0.06 0.00 -0.12 -0.04 1.41 1.30 3kb3A1 SER 94 H 0.05 0.48 0.42 -0.55 8.46 8.86 3kb3A1 SER 94 HA 0.02 0.25 0.81 -0.75 4.49 4.81 3kb3A1 SER 94 HB2 0.01 -0.00 0.11 -0.04 3.95 4.02 3kb3A1 SER 94 HB3 0.01 0.05 -0.02 -0.04 3.93 3.94 3kb3A1 THR 95 H 0.07 0.26 0.40 -0.55 8.28 8.47 3kb3A1 THR 95 HA 0.02 0.37 0.98 -0.75 4.39 5.00 3kb3A1 THR 95 HB 0.03 0.07 0.14 -0.04 4.32 4.51 3kb3A1 THR 95 HG23 0.01 0.00 -0.11 -0.04 1.22 1.08 3kb3A1 SER 96 H 0.02 0.71 0.39 -0.55 8.46 9.03 3kb3A1 SER 96 HA 0.17 0.18 0.69 -0.75 4.49 4.78 3kb3A1 SER 96 HB2 -0.11 0.05 -0.15 -0.04 3.95 3.70 3kb3A1 SER 96 HB3 -0.06 -0.03 -0.00 -0.04 3.93 3.80 3kb3A1 THR 97 H 0.13 0.62 0.11 -0.55 8.28 8.59 3kb3A1 THR 97 HA 0.05 0.37 1.13 -0.75 4.39 5.18 3kb3A1 THR 97 HB 0.09 -0.12 0.04 -0.04 4.32 4.29 3kb3A1 THR 97 HG23 0.07 0.02 -0.13 -0.04 1.22 1.13 3kb3A1 GLU 98 H 0.08 0.77 0.39 -0.55 8.60 9.29 3kb3A1 GLU 98 HA 0.26 0.25 1.08 -0.75 4.29 5.12 3kb3A1 GLU 98 HB2 -0.05 0.01 0.07 -0.04 2.09 2.09 3kb3A1 GLU 98 HB3 0.19 0.04 -0.09 -0.04 1.99 2.09 3kb3A1 GLU 98 HG2 0.36 0.03 -0.23 -0.04 2.34 2.46 3kb3A1 GLU 98 HG3 0.09 -0.14 -0.51 -0.04 2.34 1.74 3kb3A1 ARG 99 H 0.34 0.67 0.43 -0.55 8.46 9.35 3kb3A1 ARG 99 HA 0.22 0.38 1.09 -0.75 4.34 5.28 3kb3A1 ARG 99 HB2 0.14 -0.05 -0.05 -0.04 1.90 1.89 3kb3A1 ARG 99 HB3 0.15 -0.04 0.07 -0.04 1.80 1.93 3kb3A1 ARG 99 HG2 0.05 -0.00 -0.35 -0.04 1.67 1.33 3kb3A1 ARG 99 HG3 0.05 0.16 -0.17 -0.04 1.67 1.68 3kb3A1 ARG 99 HD2 0.07 -0.03 -0.08 -0.04 3.22 3.14 3kb3A1 ARG 99 HD3 0.07 -0.03 -0.08 -0.04 3.22 3.13 3kb3A1 LEU 100 H -0.25 0.63 0.27 -0.55 8.37 8.47 3kb3A1 LEU 100 HA -0.17 0.12 0.69 -0.75 4.35 4.23 3kb3A1 LEU 100 HB2 -1.46 0.05 0.08 -0.04 1.64 0.27 3kb3A1 LEU 100 HB3 -0.39 -0.22 0.10 -0.04 1.64 1.09 3kb3A1 LEU 100 HG -1.10 0.04 -0.07 -0.04 1.64 0.47 3kb3A1 LEU 100 HD13 -0.27 -0.02 -0.29 -0.04 0.93 0.30 3kb3A1 LEU 100 HD23 -0.07 -0.00 -0.06 -0.04 0.89 0.72 3kb3A1 GLU 101 H 0.10 0.65 0.50 -0.55 8.60 9.31 3kb3A1 GLU 101 HA 0.06 0.11 0.63 -0.75 4.29 4.34 3kb3A1 GLU 101 HB2 0.15 0.04 -0.11 -0.04 2.09 2.12 3kb3A1 GLU 101 HB3 0.11 -0.01 -0.09 -0.04 1.99 1.96 3kb3A1 GLU 101 HG2 0.13 0.08 -0.09 -0.04 2.34 2.41 3kb3A1 GLU 101 HG3 0.11 0.03 -0.16 -0.04 2.34 2.28 3kb3A1 PHE 102 H 0.19 0.41 0.31 -0.55 8.34 8.69 3kb3A1 PHE 102 HA 0.03 0.11 0.60 -0.75 4.62 4.60 3kb3A1 PHE 102 HB2 0.03 0.10 -0.09 -0.04 3.15 3.15 3kb3A1 PHE 102 HB3 0.05 -0.05 0.05 -0.04 3.06 3.07 3kb3A1 PHE 102 HD2 0.03 0.00 -0.14 -0.04 7.28 7.13 3kb3A1 PHE 102 HE2 0.01 -0.01 -0.11 -0.04 7.38 7.22 3kb3A1 PHE 102 HZ 0.10 -0.03 -0.09 -0.04 7.32 7.26 3kb3A1 VAL 103 H -0.43 0.25 0.15 -0.55 8.24 7.66 3kb3A1 VAL 103 HA -0.16 0.39 1.06 -0.75 4.13 4.67 3kb3A1 VAL 103 HB 0.05 -0.01 0.02 -0.04 2.12 2.14 3kb3A1 VAL 103 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.86 3kb3A1 VAL 103 HG23 -0.10 -0.03 0.10 -0.04 0.95 0.88 3kb3A1 ASP 104 H -0.31 0.79 0.22 -0.55 8.40 8.56 3kb3A1 ASP 104 HA -0.20 0.16 0.73 -0.75 4.63 4.57 3kb3A1 ASP 104 HB2 -0.19 0.12 0.06 -0.04 2.71 2.65 3kb3A1 ASP 104 HB3 -0.15 -0.02 0.19 -0.04 2.70 2.68 3kb3A1 ASP 105 H -0.04 0.23 0.02 -0.55 8.40 8.06 3kb3A1 ASP 105 HA -0.05 0.13 0.42 -0.75 4.63 4.37 3kb3A1 ASP 105 HB2 0.02 -0.02 0.12 -0.04 2.71 2.79 3kb3A1 ASP 105 HB3 0.08 0.06 0.05 -0.04 2.70 2.85 3kb3A1 ASP 106 H -0.13 0.01 -0.19 -0.55 8.40 7.55 3kb3A1 ASP 106 HA -0.22 0.14 0.29 -0.75 4.63 4.08 3kb3A1 ASP 106 HB2 -0.13 -0.07 0.09 -0.04 2.71 2.56 3kb3A1 ASP 106 HB3 -0.40 0.07 -0.06 -0.04 2.70 2.28 3kb3A1 HIS 107 H -0.10 0.00 -0.12 -0.55 8.41 7.65 3kb3A1 HIS 107 HA -0.20 0.20 0.81 -0.75 4.63 4.68 3kb3A1 HIS 107 HB2 -0.19 -0.04 -0.00 -0.04 3.26 2.99 3kb3A1 HIS 107 HB3 -0.14 0.05 0.08 -0.04 3.20 3.15 3kb3A1 HIS 107 HD2 0.00 0.03 -0.00 -0.04 6.97 6.96 3kb3A1 HIS 107 HE1 0.02 -0.00 -0.03 -0.04 7.75 7.69 3kb3A1 ARG 108 H -0.59 0.11 -0.42 -0.55 8.46 7.02 3kb3A1 ARG 108 HA -2.19 0.02 0.32 -0.75 4.34 1.73 3kb3A1 ARG 108 HB2 -0.50 0.32 0.15 -0.04 1.90 1.82 3kb3A1 ARG 108 HB3 -1.00 -0.10 0.17 -0.04 1.80 0.83 3kb3A1 ARG 108 HG2 -1.37 0.08 0.00 -0.04 1.67 0.35 3kb3A1 ARG 108 HG3 -0.58 0.05 -0.29 -0.04 1.67 0.82 3kb3A1 ARG 108 HD2 -0.28 0.01 -0.01 -0.04 3.22 2.90 3kb3A1 ARG 108 HD3 -0.35 -0.03 -0.06 -0.04 3.22 2.74 3kb3A1 VAL 109 H -0.48 0.33 0.18 -0.55 8.24 7.71 3kb3A1 VAL 109 HA -0.03 0.45 1.03 -0.75 4.13 4.82 3kb3A1 VAL 109 HB -0.18 -0.18 0.03 -0.04 2.12 1.74 3kb3A1 VAL 109 HG13 -0.14 0.01 -0.19 -0.04 0.97 0.61 3kb3A1 VAL 109 HG23 -0.79 -0.01 -0.32 -0.04 0.95 -0.21 3kb3A1 LEU 110 H 0.24 0.69 0.39 -0.55 8.37 9.15 3kb3A1 LEU 110 HA 0.22 0.29 0.96 -0.75 4.35 5.06 3kb3A1 LEU 110 HB2 0.39 -0.03 -0.17 -0.04 1.64 1.80 3kb3A1 LEU 110 HB3 0.32 0.01 0.04 -0.04 1.64 1.96 3kb3A1 LEU 110 HG 0.15 0.02 0.13 -0.04 1.64 1.90 3kb3A1 LEU 110 HD13 -0.03 0.02 -0.13 -0.04 0.93 0.76 3kb3A1 LEU 110 HD23 0.35 -0.01 -0.29 -0.04 0.89 0.89 3kb3A1 SER 111 H 0.25 0.54 0.43 -0.55 8.46 9.14 3kb3A1 SER 111 HA 0.22 0.33 0.92 -0.75 4.49 5.21 3kb3A1 SER 111 HB2 0.20 0.01 0.11 -0.04 3.95 4.22 3kb3A1 SER 111 HB3 0.25 -0.19 0.12 -0.04 3.93 4.07 3kb3A1 PHE 112 H 0.05 0.53 0.36 -0.55 8.34 8.74 3kb3A1 PHE 112 HA 0.12 0.12 0.98 -0.75 4.62 5.10 3kb3A1 PHE 112 HB2 0.35 0.08 -0.03 -0.04 3.15 3.52 3kb3A1 PHE 112 HB3 0.29 -0.04 -0.21 -0.04 3.06 3.06 3kb3A1 PHE 112 HD2 0.25 0.03 -0.20 -0.04 7.28 7.32 3kb3A1 PHE 112 HE2 0.16 -0.01 -0.19 -0.04 7.38 7.31 3kb3A1 PHE 112 HZ 0.10 -0.01 -0.16 -0.04 7.32 7.21 3kb3A1 ARG 113 H 0.33 0.51 0.42 -0.55 8.46 9.17 3kb3A1 ARG 113 HA -0.02 0.22 0.82 -0.75 4.34 4.61 3kb3A1 ARG 113 HB2 0.06 0.18 0.16 -0.04 1.90 2.26 3kb3A1 ARG 113 HB3 0.06 -0.05 -0.02 -0.04 1.80 1.76 3kb3A1 ARG 113 HG2 0.14 -0.07 0.03 -0.04 1.67 1.74 3kb3A1 ARG 113 HG3 0.13 0.02 -0.38 -0.04 1.67 1.39 3kb3A1 ARG 113 HD2 0.08 -0.02 -0.06 -0.04 3.22 3.17 3kb3A1 ARG 113 HD3 0.08 -0.04 -0.07 -0.04 3.22 3.15 3kb3A1 VAL 114 H 0.19 0.66 0.29 -0.55 8.24 8.83 3kb3A1 VAL 114 HA 0.22 0.13 0.84 -0.75 4.13 4.57 3kb3A1 VAL 114 HB 0.21 -0.02 0.30 -0.04 2.12 2.57 3kb3A1 VAL 114 HG13 0.22 -0.01 0.03 -0.04 0.97 1.18 3kb3A1 VAL 114 HG23 0.12 -0.01 -0.02 -0.04 0.95 0.99 3kb3A1 VAL 115 H 0.15 0.80 0.51 -0.55 8.24 9.15 3kb3A1 VAL 115 HA 0.10 0.17 0.95 -0.75 4.13 4.59 3kb3A1 VAL 115 HB 0.08 -0.03 0.12 -0.04 2.12 2.25 3kb3A1 VAL 115 HG13 0.11 0.02 -0.10 -0.04 0.97 0.96 3kb3A1 VAL 115 HG23 0.10 0.01 -0.21 -0.04 0.95 0.80 3kb3A1 GLY 116 H 0.16 0.28 0.27 -0.55 8.43 8.59 3kb3A1 GLY 116 HA2 0.05 0.13 0.54 -0.51 4.01 4.23 3kb3A1 GLY 116 HA3 0.07 0.03 0.29 -0.51 4.01 3.88 3kb3A1 GLY 117 H 0.02 0.15 0.11 -0.55 8.43 8.16 3kb3A1 GLY 117 HA2 0.05 -0.03 0.23 -0.51 4.01 3.76 3kb3A1 GLY 117 HA3 0.21 0.26 0.70 -0.51 4.01 4.67 3kb3A1 GLU 118 H 0.06 0.19 0.17 -0.55 8.60 8.47 3kb3A1 GLU 118 HA -0.11 0.17 0.78 -0.75 4.29 4.38 3kb3A1 GLU 118 HB2 -0.02 0.03 0.08 -0.04 2.09 2.14 3kb3A1 GLU 118 HB3 0.01 -0.15 0.32 -0.04 1.99 2.13 3kb3A1 GLU 118 HG2 -0.01 -0.03 -0.06 -0.04 2.34 2.20 3kb3A1 GLU 118 HG3 -0.03 0.07 0.03 -0.04 2.34 2.37 3kb3A1 HIS 119 H -0.32 0.55 0.26 -0.55 8.41 8.36 3kb3A1 HIS 119 HA -0.02 0.24 0.61 -0.75 4.63 4.71 3kb3A1 HIS 119 HB2 -0.00 -0.09 0.14 -0.04 3.26 3.27 3kb3A1 HIS 119 HB3 -0.01 0.10 0.09 -0.04 3.20 3.34 3kb3A1 HIS 119 HD2 0.00 0.41 -0.07 -0.04 6.97 7.26 3kb3A1 HIS 119 HE1 0.04 0.15 -0.23 -0.04 7.75 7.66 3kb3A1 ARG 120 H 0.14 0.20 0.15 -0.55 8.46 8.40 3kb3A1 ARG 120 HA -0.01 0.20 0.78 -0.75 4.34 4.56 3kb3A1 ARG 120 HB2 -0.07 0.03 0.11 -0.04 1.90 1.92 3kb3A1 ARG 120 HB3 -0.04 0.00 0.19 -0.04 1.80 1.91 3kb3A1 ARG 120 HG2 -0.05 0.03 -0.13 -0.04 1.67 1.48 3kb3A1 ARG 120 HG3 -0.04 0.01 -0.10 -0.04 1.67 1.50 3kb3A1 ARG 120 HD2 -0.08 0.01 -0.01 -0.04 3.22 3.10 3kb3A1 ARG 120 HD3 -0.15 -0.00 0.02 -0.04 3.22 3.05 3kb3A1 LEU 121 H 0.66 0.11 -0.25 -0.55 8.37 8.35 3kb3A1 LEU 121 HA 0.14 0.27 0.66 -0.75 4.35 4.67 3kb3A1 LEU 121 HB2 -0.02 -0.03 0.11 -0.04 1.64 1.66 3kb3A1 LEU 121 HB3 0.09 0.02 0.07 -0.04 1.64 1.79 3kb3A1 LEU 121 HG 0.15 -0.10 -0.11 -0.04 1.64 1.54 3kb3A1 LEU 121 HD13 -0.19 0.00 -0.07 -0.04 0.93 0.64 3kb3A1 LEU 121 HD23 0.20 0.04 -0.15 -0.04 0.89 0.94 3kb3A1 LYS 122 H 0.09 0.32 -0.03 -0.55 8.42 8.26 3kb3A1 LYS 122 HA 0.12 0.04 0.26 -0.75 4.32 4.00 3kb3A1 LYS 122 HB2 0.03 0.04 0.05 -0.04 1.87 1.95 3kb3A1 LYS 122 HB3 0.04 0.02 -0.00 -0.04 1.79 1.80 3kb3A1 LYS 122 HG2 0.01 0.01 -0.00 -0.04 1.46 1.43 3kb3A1 LYS 122 HG3 0.00 0.01 0.01 -0.04 1.46 1.43 3kb3A1 LYS 122 HD2 0.03 0.01 -0.07 -0.04 1.69 1.62 3kb3A1 LYS 122 HD3 0.04 -0.07 0.05 -0.04 1.68 1.66 3kb3A1 LYS 122 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 3kb3A1 LYS 122 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 3kb3A1 ASN 123 H 0.10 0.16 0.19 -0.55 8.53 8.43 3kb3A1 ASN 123 HA 0.07 0.15 0.40 -0.75 4.76 4.62 3kb3A1 ASN 123 HB2 0.02 0.03 -0.07 -0.04 2.88 2.81 3kb3A1 ASN 123 HB3 -0.00 0.02 0.17 -0.04 2.79 2.94 3kb3A1 ASN 123 HD21 0.02 0.00 -0.04 -0.04 7.03 6.98 3kb3A1 ASN 123 HD22 0.02 0.01 -0.12 -0.04 7.74 7.60 3kb3A1 TYR 124 H 0.20 0.21 -0.21 -0.55 8.29 7.94 3kb3A1 TYR 124 HA -0.06 0.29 0.79 -0.75 4.56 4.83 3kb3A1 TYR 124 HB2 -0.02 0.04 0.07 -0.04 3.06 3.11 3kb3A1 TYR 124 HB3 -0.02 -0.12 0.17 -0.04 2.98 2.97 3kb3A1 TYR 124 HD2 -0.16 -0.06 -0.19 -0.04 7.15 6.70 3kb3A1 TYR 124 HE2 -0.48 -0.03 -0.16 -0.04 6.85 6.15 3kb3A1 LYS 125 H -0.67 0.61 0.47 -0.55 8.42 8.28 3kb3A1 LYS 125 HA -0.28 0.19 0.89 -0.75 4.32 4.37 3kb3A1 LYS 125 HB2 -0.13 0.04 -0.05 -0.04 1.87 1.69 3kb3A1 LYS 125 HB3 -0.38 -0.06 0.15 -0.04 1.79 1.47 3kb3A1 LYS 125 HG2 0.14 0.04 -0.13 -0.04 1.46 1.47 3kb3A1 LYS 125 HG3 0.01 0.02 0.02 -0.04 1.46 1.48 3kb3A1 LYS 125 HD2 0.10 -0.02 -0.04 -0.04 1.69 1.69 3kb3A1 LYS 125 HD3 0.42 -0.02 -0.06 -0.04 1.68 1.99 3kb3A1 LYS 125 HE2 0.10 -0.04 -0.11 -0.04 2.99 2.90 3kb3A1 LYS 125 HE3 0.13 -0.02 -0.07 -0.04 2.99 2.99 3kb3A1 SER 126 H -0.39 0.50 0.38 -0.55 8.46 8.40 3kb3A1 SER 126 HA 0.01 0.31 1.20 -0.75 4.49 5.26 3kb3A1 SER 126 HB2 0.13 0.08 0.05 -0.04 3.95 4.17 3kb3A1 SER 126 HB3 -0.12 -0.09 -0.08 -0.04 3.93 3.60 3kb3A1 VAL 127 H 0.22 0.62 0.41 -0.55 8.24 8.94 3kb3A1 VAL 127 HA 0.16 0.19 1.10 -0.75 4.13 4.83 3kb3A1 VAL 127 HB 0.09 -0.09 0.14 -0.04 2.12 2.23 3kb3A1 VAL 127 HG13 -0.12 0.02 -0.12 -0.04 0.97 0.72 3kb3A1 VAL 127 HG23 -0.00 0.04 -0.08 -0.04 0.95 0.87 3kb3A1 THR 128 H 0.22 0.86 0.46 -0.55 8.28 9.28 3kb3A1 THR 128 HA 0.31 0.35 1.26 -0.75 4.39 5.56 3kb3A1 THR 128 HB 0.28 -0.06 0.11 -0.04 4.32 4.61 3kb3A1 THR 128 HG23 0.20 0.00 -0.16 -0.04 1.22 1.22 3kb3A1 SER 129 H 0.27 0.62 0.43 -0.55 8.46 9.23 3kb3A1 SER 129 HA 0.04 0.33 1.31 -0.75 4.49 5.42 3kb3A1 SER 129 HB2 0.03 0.09 -0.00 -0.04 3.95 4.02 3kb3A1 SER 129 HB3 0.06 -0.04 -0.05 -0.04 3.93 3.86 3kb3A1 VAL 130 H -0.07 0.74 0.38 -0.55 8.24 8.74 3kb3A1 VAL 130 HA 0.06 0.14 1.05 -0.75 4.13 4.63 3kb3A1 VAL 130 HB -0.01 0.03 0.19 -0.04 2.12 2.30 3kb3A1 VAL 130 HG13 0.07 -0.04 -0.14 -0.04 0.97 0.82 3kb3A1 VAL 130 HG23 0.28 0.01 -0.23 -0.04 0.95 0.98 3kb3A1 ASN 131 H 0.03 0.56 0.29 -0.55 8.53 8.86 3kb3A1 ASN 131 HA -0.15 0.23 1.16 -0.75 4.76 5.24 3kb3A1 ASN 131 HB2 0.07 0.06 0.13 -0.04 2.88 3.10 3kb3A1 ASN 131 HB3 -0.25 0.01 -0.12 -0.04 2.79 2.39 3kb3A1 ASN 131 HD21 -0.02 -0.01 0.01 -0.04 7.03 6.96 3kb3A1 ASN 131 HD22 -0.20 0.01 0.02 -0.04 7.74 7.52 3kb3A1 GLU 132 H -0.29 0.18 0.22 -0.55 8.60 8.17 3kb3A1 GLU 132 HA -0.20 0.25 0.77 -0.75 4.29 4.36 3kb3A1 GLU 132 HB2 -0.15 -0.06 0.13 -0.04 2.09 1.97 3kb3A1 GLU 132 HB3 -0.22 0.03 0.05 -0.04 1.99 1.81 3kb3A1 GLU 132 HG2 -0.13 0.13 0.05 -0.04 2.34 2.35 3kb3A1 GLU 132 HG3 -0.08 -0.02 0.04 -0.04 2.34 2.25 3kb3A1 PHE 133 H -0.30 0.85 0.50 -0.55 8.34 8.84 3kb3A1 PHE 133 HA -0.19 0.13 0.78 -0.75 4.62 4.60 3kb3A1 PHE 133 HB2 -1.42 -0.01 0.02 -0.04 3.15 1.70 3kb3A1 PHE 133 HB3 -0.30 -0.00 -0.03 -0.04 3.06 2.68 3kb3A1 PHE 133 HD2 -0.23 0.02 -0.07 -0.04 7.28 6.96 3kb3A1 PHE 133 HE2 -0.02 0.04 -0.05 -0.04 7.38 7.31 3kb3A1 PHE 133 HZ -0.01 0.00 -0.08 -0.04 7.32 7.20 3kb3A1 LEU 134 H 0.05 0.22 0.11 -0.55 8.37 8.20 3kb3A1 LEU 134 HA 0.04 0.17 0.78 -0.75 4.35 4.59 3kb3A1 LEU 134 HB2 -0.01 0.01 -0.07 -0.04 1.64 1.53 3kb3A1 LEU 134 HB3 0.02 -0.03 0.06 -0.04 1.64 1.66 3kb3A1 LEU 134 HG 0.04 -0.06 -0.65 -0.04 1.64 0.93 3kb3A1 LEU 134 HD13 0.03 0.00 -0.27 -0.04 0.93 0.65 3kb3A1 LEU 134 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.77 3kb3A1 ASN 135 H 0.15 0.77 0.05 -0.55 8.53 8.95 3kb3A1 ASN 135 HA 0.13 0.05 0.79 -0.75 4.76 4.99 3kb3A1 ASN 135 HB2 0.19 0.18 0.11 -0.04 2.88 3.31 3kb3A1 ASN 135 HB3 0.09 -0.16 0.11 -0.04 2.79 2.80 3kb3A1 ASN 135 HD21 0.03 0.02 0.02 -0.04 7.03 7.07 3kb3A1 ASN 135 HD22 0.05 0.10 0.01 -0.04 7.74 7.86 3kb3A1 GLN 136 H 0.07 0.19 0.12 -0.55 8.47 8.30 3kb3A1 GLN 136 HA 0.04 0.11 0.23 -0.75 4.36 3.98 3kb3A1 GLN 136 HB2 0.04 0.06 0.11 -0.04 2.15 2.33 3kb3A1 GLN 136 HB3 0.04 -0.05 0.10 -0.04 2.02 2.06 3kb3A1 GLN 136 HG2 0.02 0.02 -0.08 -0.04 2.40 2.32 3kb3A1 GLN 136 HG3 0.02 0.02 0.03 -0.04 2.39 2.42 3kb3A1 GLN 136 HE21 0.02 0.00 0.00 -0.04 6.97 6.95 3kb3A1 GLN 136 HE22 0.02 0.01 0.00 -0.04 7.69 7.68 3kb3A1 ASP 137 H 0.04 -0.01 -0.13 -0.55 8.40 7.75 3kb3A1 ASP 137 HA 0.02 0.17 0.49 -0.75 4.63 4.55 3kb3A1 ASP 137 HB2 0.01 0.06 0.00 -0.04 2.71 2.75 3kb3A1 ASP 137 HB3 0.02 0.02 0.06 -0.04 2.70 2.76 3kb3A1 SER 138 H 0.03 -0.01 -0.08 -0.55 8.46 7.85 3kb3A1 SER 138 HA 0.02 0.15 0.31 -0.75 4.49 4.21 3kb3A1 SER 138 HB2 0.01 0.07 0.13 -0.04 3.95 4.12 3kb3A1 SER 138 HB3 0.02 -0.04 0.09 -0.04 3.93 3.97 3kb3A1 GLY 139 H 0.04 0.28 -0.58 -0.55 8.43 7.62 3kb3A1 GLY 139 HA2 0.03 0.05 0.24 -0.51 4.01 3.83 3kb3A1 GLY 139 HA3 0.02 0.07 0.45 -0.51 4.01 4.05 3kb3A1 LYS 140 H 0.05 -0.06 -0.68 -0.55 8.42 7.18 3kb3A1 LYS 140 HA 0.06 0.11 0.50 -0.75 4.32 4.24 3kb3A1 LYS 140 HB2 0.08 -0.11 -0.00 -0.04 1.87 1.79 3kb3A1 LYS 140 HB3 0.08 0.11 -0.02 -0.04 1.79 1.91 3kb3A1 LYS 140 HG2 0.03 0.12 -0.03 -0.04 1.46 1.53 3kb3A1 LYS 140 HG3 0.01 -0.02 -0.00 -0.04 1.46 1.41 3kb3A1 LYS 140 HD2 0.03 -0.00 -0.06 -0.04 1.69 1.62 3kb3A1 LYS 140 HD3 0.02 0.04 -0.01 -0.04 1.68 1.69 3kb3A1 LYS 140 HE2 0.03 0.02 0.01 -0.04 2.99 3.00 3kb3A1 LYS 140 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 3kb3A1 VAL 141 H 0.08 0.14 0.21 -0.55 8.24 8.12 3kb3A1 VAL 141 HA 0.08 0.21 0.78 -0.75 4.13 4.44 3kb3A1 VAL 141 HB 0.04 0.03 0.15 -0.04 2.12 2.30 3kb3A1 VAL 141 HG13 0.05 -0.01 -0.09 -0.04 0.97 0.87 3kb3A1 VAL 141 HG23 -0.02 -0.00 0.01 -0.04 0.95 0.90 3kb3A1 TYR 142 H -0.09 0.64 0.43 -0.55 8.29 8.72 3kb3A1 TYR 142 HA 0.09 0.13 0.14 -0.75 4.56 4.17 3kb3A1 TYR 142 HB2 0.04 0.14 0.22 -0.04 3.06 3.41 3kb3A1 TYR 142 HB3 0.21 0.05 0.10 -0.04 2.98 3.31 3kb3A1 TYR 142 HD2 0.08 0.10 -0.24 -0.04 7.15 7.04 3kb3A1 TYR 142 HE2 -0.02 -0.03 -0.19 -0.04 6.85 6.57 3kb3A1 THR 143 H 0.25 0.74 0.44 -0.55 8.28 9.16 3kb3A1 THR 143 HA 0.04 0.25 0.96 -0.75 4.39 4.89 3kb3A1 THR 143 HB 0.07 0.02 0.07 -0.04 4.32 4.44 3kb3A1 THR 143 HG23 0.05 -0.02 -0.25 -0.04 1.22 0.95 3kb3A1 VAL 144 H 0.18 0.73 0.37 -0.55 8.24 8.96 3kb3A1 VAL 144 HA 0.12 0.23 0.88 -0.75 4.13 4.61 3kb3A1 VAL 144 HB 0.32 0.03 0.17 -0.04 2.12 2.61 3kb3A1 VAL 144 HG13 0.09 -0.02 -0.26 -0.04 0.97 0.74 3kb3A1 VAL 144 HG23 0.18 -0.03 -0.12 -0.04 0.95 0.94 3kb3A1 VAL 145 H 0.07 0.69 0.24 -0.55 8.24 8.68 3kb3A1 VAL 145 HA 0.08 0.35 1.08 -0.75 4.13 4.88 3kb3A1 VAL 145 HB 0.05 -0.02 0.19 -0.04 2.12 2.30 3kb3A1 VAL 145 HG13 0.09 0.01 -0.16 -0.04 0.97 0.87 3kb3A1 VAL 145 HG23 0.05 -0.01 -0.09 -0.04 0.95 0.86 3kb3A1 LEU 146 H 0.07 0.51 0.32 -0.55 8.37 8.72 3kb3A1 LEU 146 HA -0.02 0.28 1.03 -0.75 4.35 4.88 3kb3A1 LEU 146 HB2 -0.18 -0.05 0.13 -0.04 1.64 1.51 3kb3A1 LEU 146 HB3 -0.42 0.02 -0.04 -0.04 1.64 1.16 3kb3A1 LEU 146 HG 0.02 -0.01 -0.23 -0.04 1.64 1.38 3kb3A1 LEU 146 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 3kb3A1 LEU 146 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.74 3kb3A1 GLU 147 H 0.04 0.69 0.26 -0.55 8.60 9.04 3kb3A1 GLU 147 HA 0.21 0.34 1.12 -0.75 4.29 5.21 3kb3A1 GLU 147 HB2 0.17 -0.02 -0.10 -0.04 2.09 2.10 3kb3A1 GLU 147 HB3 0.16 -0.07 0.09 -0.04 1.99 2.13 3kb3A1 GLU 147 HG2 0.26 -0.05 -0.21 -0.04 2.34 2.29 3kb3A1 GLU 147 HG3 0.24 0.10 -0.05 -0.04 2.34 2.59 3kb3A1 SER 148 H 0.31 0.67 0.40 -0.55 8.46 9.28 3kb3A1 SER 148 HA 0.07 0.25 1.20 -0.75 4.49 5.26 3kb3A1 SER 148 HB2 0.16 0.04 0.13 -0.04 3.95 4.23 3kb3A1 SER 148 HB3 0.12 -0.06 0.11 -0.04 3.93 4.05 3kb3A1 TYR 149 H -0.25 0.46 0.38 -0.55 8.29 8.33 3kb3A1 TYR 149 HA -0.16 0.31 0.98 -0.75 4.56 4.93 3kb3A1 TYR 149 HB2 -0.65 0.03 0.02 -0.04 3.06 2.42 3kb3A1 TYR 149 HB3 -0.09 -0.02 -0.21 -0.04 2.98 2.62 3kb3A1 TYR 149 HD2 -0.02 0.04 -0.38 -0.04 7.15 6.75 3kb3A1 TYR 149 HE2 0.05 -0.01 -0.29 -0.04 6.85 6.56 3kb3A1 THR 150 H -0.53 0.70 0.46 -0.55 8.28 8.36 3kb3A1 THR 150 HA -0.22 0.29 0.89 -0.75 4.39 4.60 3kb3A1 THR 150 HB -1.11 -0.03 -0.04 -0.04 4.32 3.10 3kb3A1 THR 150 HG23 -1.11 0.05 0.07 -0.04 1.22 0.19 3kb3A1 VAL 151 H -0.02 0.49 0.29 -0.55 8.24 8.46 3kb3A1 VAL 151 HA -0.01 0.24 0.49 -0.75 4.13 4.10 3kb3A1 VAL 151 HB 0.20 -0.04 -0.23 -0.04 2.12 2.01 3kb3A1 VAL 151 HG13 0.19 0.02 -0.17 -0.04 0.97 0.96 3kb3A1 VAL 151 HG23 0.17 0.06 -0.13 -0.04 0.95 1.00 3kb3A1 ASP 152 H 0.04 0.55 0.12 -0.55 8.40 8.56 3kb3A1 ASP 152 HA 0.02 0.10 0.74 -0.75 4.63 4.74 3kb3A1 ASP 152 HB2 0.04 -0.07 0.09 -0.04 2.71 2.73 3kb3A1 ASP 152 HB3 0.02 0.08 0.00 -0.04 2.70 2.76 3kb3A1 ILE 153 H 0.02 0.56 0.33 -0.55 8.25 8.61 3kb3A1 ILE 153 HA 0.04 0.02 0.51 -0.75 4.18 4.00 3kb3A1 ILE 153 HB 0.02 0.02 0.09 -0.04 1.89 1.98 3kb3A1 ILE 153 HG12 0.04 -0.07 -0.13 -0.04 1.49 1.29 3kb3A1 ILE 153 HG13 0.03 -0.01 -0.25 -0.04 1.21 0.94 3kb3A1 ILE 153 HG23 0.02 -0.00 -0.20 -0.04 0.93 0.71 3kb3A1 ILE 153 HD13 0.02 0.01 -0.12 -0.04 0.88 0.75 3kb3A1 PRO 154 HA 0.01 0.07 0.59 -0.51 4.44 4.60 3kb3A1 PRO 154 HB2 -0.02 -0.02 -0.11 -0.04 2.28 2.09 3kb3A1 PRO 154 HB3 -0.02 0.02 0.16 -0.04 2.02 2.14 3kb3A1 PRO 154 HG2 -0.02 -0.07 0.07 -0.04 2.03 1.97 3kb3A1 PRO 154 HG3 0.02 0.34 0.20 -0.04 2.03 2.55 3kb3A1 PRO 154 HD2 0.01 -0.03 0.13 -0.04 3.68 3.75 3kb3A1 PRO 154 HD3 0.04 0.22 0.28 -0.04 3.65 4.15 3kb3A1 GLU 155 H -0.01 0.10 0.17 -0.55 8.60 8.31 3kb3A1 GLU 155 HA -0.01 0.05 0.46 -0.75 4.29 4.04 3kb3A1 GLU 155 HB2 -0.01 0.02 0.17 -0.04 2.09 2.23 3kb3A1 GLU 155 HB3 -0.01 -0.00 0.15 -0.04 1.99 2.08 3kb3A1 GLU 155 HG2 -0.01 0.01 -0.08 -0.04 2.34 2.22 3kb3A1 GLU 155 HG3 -0.01 -0.00 0.08 -0.04 2.34 2.36 3kb3A1 GLY 156 H -0.01 0.15 0.20 -0.55 8.43 8.22 3kb3A1 GLY 156 HA2 -0.01 -0.02 0.34 -0.51 4.01 3.81 3kb3A1 GLY 156 HA3 -0.02 0.14 0.57 -0.51 4.01 4.20 3kb3A1 ASN 157 H -0.01 0.49 -0.19 -0.55 8.53 8.27 3kb3A1 ASN 157 HA -0.01 0.15 1.04 -0.75 4.76 5.19 3kb3A1 ASN 157 HB2 -0.01 0.14 -0.07 -0.04 2.88 2.89 3kb3A1 ASN 157 HB3 -0.01 -0.05 -0.03 -0.04 2.79 2.65 3kb3A1 ASN 157 HD21 -0.06 0.02 -0.07 -0.04 7.03 6.87 3kb3A1 ASN 157 HD22 -0.03 -0.11 0.03 -0.04 7.74 7.58 3kb3A1 THR 158 H 0.00 0.07 0.17 -0.55 8.28 7.98 3kb3A1 THR 158 HA 0.01 0.29 0.76 -0.75 4.39 4.69 3kb3A1 THR 158 HB 0.01 0.14 0.11 -0.04 4.32 4.55 3kb3A1 THR 158 HG23 0.02 -0.25 0.08 -0.04 1.22 1.03 3kb3A1 GLU 159 H 0.02 0.23 0.19 -0.55 8.60 8.49 3kb3A1 GLU 159 HA 0.04 0.15 0.50 -0.75 4.29 4.22 3kb3A1 GLU 159 HB2 0.02 0.14 0.16 -0.04 2.09 2.36 3kb3A1 GLU 159 HB3 0.02 -0.06 0.15 -0.04 1.99 2.06 3kb3A1 GLU 159 HG2 0.03 -0.04 -0.12 -0.04 2.34 2.16 3kb3A1 GLU 159 HG3 0.04 -0.01 0.10 -0.04 2.34 2.43 3kb3A1 GLU 160 H 0.03 0.07 -0.13 -0.55 8.60 8.03 3kb3A1 GLU 160 HA 0.05 0.14 0.32 -0.75 4.29 4.04 3kb3A1 GLU 160 HB2 0.03 0.06 -0.01 -0.04 2.09 2.13 3kb3A1 GLU 160 HB3 0.03 0.08 0.08 -0.04 1.99 2.14 3kb3A1 GLU 160 HG2 0.02 -0.07 0.09 -0.04 2.34 2.34 3kb3A1 GLU 160 HG3 0.02 0.09 0.05 -0.04 2.34 2.45 3kb3A1 ASP 161 H 0.03 0.03 -0.16 -0.55 8.40 7.76 3kb3A1 ASP 161 HA 0.06 0.09 0.54 -0.75 4.63 4.56 3kb3A1 ASP 161 HB2 0.02 -0.03 0.14 -0.04 2.71 2.80 3kb3A1 ASP 161 HB3 0.01 0.07 0.05 -0.04 2.70 2.79 3kb3A1 THR 162 H 0.06 0.45 -0.29 -0.55 8.28 7.95 3kb3A1 THR 162 HA 0.13 0.04 0.42 -0.75 4.39 4.22 3kb3A1 THR 162 HB 0.09 0.09 0.13 -0.04 4.32 4.59 3kb3A1 THR 162 HG23 0.13 0.00 -0.08 -0.04 1.22 1.23 3kb3A1 LYS 163 H 0.10 0.48 -0.15 -0.55 8.42 8.30 3kb3A1 LYS 163 HA 0.23 0.01 0.17 -0.75 4.32 3.99 3kb3A1 LYS 163 HB2 0.10 0.05 0.09 -0.04 1.87 2.06 3kb3A1 LYS 163 HB3 0.08 0.07 0.13 -0.04 1.79 2.03 3kb3A1 LYS 163 HG2 0.10 -0.02 -0.17 -0.04 1.46 1.32 3kb3A1 LYS 163 HG3 0.14 -0.02 -0.02 -0.04 1.46 1.51 3kb3A1 LYS 163 HD2 0.03 0.08 0.03 -0.04 1.69 1.79 3kb3A1 LYS 163 HD3 0.05 -0.03 0.00 -0.04 1.68 1.66 3kb3A1 LYS 163 HE2 0.02 0.00 0.02 -0.04 2.99 3.00 3kb3A1 LYS 163 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 3kb3A1 MET 164 H 0.10 0.40 -0.30 -0.55 8.47 8.12 3kb3A1 MET 164 HA 0.08 0.02 0.30 -0.75 4.52 4.17 3kb3A1 MET 164 HB2 0.07 0.05 0.12 -0.04 2.15 2.34 3kb3A1 MET 164 HB3 0.09 0.05 0.16 -0.04 2.03 2.29 3kb3A1 MET 164 HG2 0.06 -0.02 -0.01 -0.04 2.63 2.61 3kb3A1 MET 164 HG3 0.08 0.01 -0.16 -0.04 2.56 2.44 3kb3A1 MET 164 HE3 0.04 -0.00 -0.01 -0.04 2.10 2.09 3kb3A1 PHE 165 H 0.22 0.57 -0.05 -0.55 8.34 8.52 3kb3A1 PHE 165 HA -0.02 0.01 0.46 -0.75 4.62 4.32 3kb3A1 PHE 165 HB2 -0.02 0.04 0.14 -0.04 3.15 3.27 3kb3A1 PHE 165 HB3 -0.01 0.07 0.19 -0.04 3.06 3.26 3kb3A1 PHE 165 HD2 -0.06 0.01 -0.03 -0.04 7.28 7.16 3kb3A1 PHE 165 HE2 -0.13 -0.01 -0.05 -0.04 7.38 7.14 3kb3A1 PHE 165 HZ -0.15 -0.00 -0.06 -0.04 7.32 7.06 3kb3A1 VAL 166 H 0.08 0.58 -0.06 -0.55 8.24 8.29 3kb3A1 VAL 166 HA -0.46 -0.01 0.46 -0.75 4.13 3.38 3kb3A1 VAL 166 HB -0.13 0.09 -0.00 -0.04 2.12 2.04 3kb3A1 VAL 166 HG13 -0.86 -0.01 -0.18 -0.04 0.97 -0.12 3kb3A1 VAL 166 HG23 0.01 0.01 -0.02 -0.04 0.95 0.91 3kb3A1 ASP 167 H 0.06 0.75 -0.13 -0.55 8.40 8.53 3kb3A1 ASP 167 HA 0.11 -0.05 0.37 -0.75 4.63 4.30 3kb3A1 ASP 167 HB2 0.08 0.15 0.11 -0.04 2.71 3.01 3kb3A1 ASP 167 HB3 0.07 -0.08 -0.07 -0.04 2.70 2.58 3kb3A1 THR 168 H -0.04 0.61 -0.22 -0.55 8.28 8.08 3kb3A1 THR 168 HA 0.01 -0.00 0.52 -0.75 4.39 4.17 3kb3A1 THR 168 HB -0.12 0.13 0.19 -0.04 4.32 4.47 3kb3A1 THR 168 HG23 0.04 -0.03 -0.02 -0.04 1.22 1.17 3kb3A1 VAL 169 H -0.26 0.47 -0.08 -0.55 8.24 7.82 3kb3A1 VAL 169 HA 0.12 0.01 0.31 -0.75 4.13 3.83 3kb3A1 VAL 169 HB -0.31 0.11 0.13 -0.04 2.12 2.01 3kb3A1 VAL 169 HG13 -0.05 -0.02 -0.19 -0.04 0.97 0.66 3kb3A1 VAL 169 HG23 -0.68 0.05 0.01 -0.04 0.95 0.29 3kb3A1 VAL 170 H -0.06 0.69 -0.02 -0.55 8.24 8.30 3kb3A1 VAL 170 HA 0.06 0.01 0.34 -0.75 4.13 3.80 3kb3A1 VAL 170 HB 0.10 0.04 0.01 -0.04 2.12 2.23 3kb3A1 VAL 170 HG13 0.16 -0.01 -0.16 -0.04 0.97 0.93 3kb3A1 VAL 170 HG23 0.02 0.04 -0.08 -0.04 0.95 0.89 3kb3A1 LYS 171 H 0.04 0.59 -0.24 -0.55 8.42 8.26 3kb3A1 LYS 171 HA 0.05 -0.02 0.38 -0.75 4.32 3.98 3kb3A1 LYS 171 HB2 0.05 -0.05 0.11 -0.04 1.87 1.94 3kb3A1 LYS 171 HB3 0.04 0.24 0.21 -0.04 1.79 2.23 3kb3A1 LYS 171 HG2 0.03 -0.02 0.00 -0.04 1.46 1.44 3kb3A1 LYS 171 HG3 0.03 0.00 -0.17 -0.04 1.46 1.29 3kb3A1 LYS 171 HD2 0.03 -0.06 0.06 -0.04 1.69 1.69 3kb3A1 LYS 171 HD3 0.03 -0.01 0.04 -0.04 1.68 1.71 3kb3A1 LYS 171 HE2 0.02 -0.01 0.00 -0.04 2.99 2.97 3kb3A1 LYS 171 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 3kb3A1 LEU 172 H 0.05 0.51 -0.13 -0.55 8.37 8.25 3kb3A1 LEU 172 HA 0.00 -0.02 0.37 -0.75 4.35 3.95 3kb3A1 LEU 172 HB2 0.06 0.06 0.15 -0.04 1.64 1.86 3kb3A1 LEU 172 HB3 0.05 0.09 0.16 -0.04 1.64 1.90 3kb3A1 LEU 172 HG -0.15 -0.02 -0.08 -0.04 1.64 1.36 3kb3A1 LEU 172 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.89 3kb3A1 LEU 172 HD23 -0.35 -0.01 -0.05 -0.04 0.89 0.44 3kb3A1 ASN 173 H 0.05 0.54 -0.25 -0.55 8.53 8.33 3kb3A1 ASN 173 HA 0.01 0.10 0.23 -0.75 4.76 4.34 3kb3A1 ASN 173 HB2 0.11 0.17 0.16 -0.04 2.88 3.28 3kb3A1 ASN 173 HB3 0.22 -0.05 -0.09 -0.04 2.79 2.83 3kb3A1 ASN 173 HD21 0.01 -0.09 -0.14 -0.04 7.03 6.77 3kb3A1 ASN 173 HD22 0.08 -0.00 -0.11 -0.04 7.74 7.66 3kb3A1 LEU 174 H 0.08 0.65 -0.05 -0.55 8.37 8.50 3kb3A1 LEU 174 HA 0.04 0.01 0.49 -0.75 4.35 4.13 3kb3A1 LEU 174 HB2 0.05 0.07 0.06 -0.04 1.64 1.77 3kb3A1 LEU 174 HB3 0.03 -0.07 -0.03 -0.04 1.64 1.54 3kb3A1 LEU 174 HG 0.11 0.21 -0.01 -0.04 1.64 1.91 3kb3A1 LEU 174 HD13 0.08 -0.02 -0.24 -0.04 0.93 0.71 3kb3A1 LEU 174 HD23 0.09 -0.02 -0.13 -0.04 0.89 0.80 3kb3A1 GLN 175 H 0.02 0.64 -0.18 -0.55 8.47 8.39 3kb3A1 GLN 175 HA 0.00 -0.01 0.38 -0.75 4.36 3.98 3kb3A1 GLN 175 HB2 -0.01 0.17 0.18 -0.04 2.15 2.46 3kb3A1 GLN 175 HB3 -0.00 -0.08 0.00 -0.04 2.02 1.90 3kb3A1 GLN 175 HG2 0.01 -0.08 0.05 -0.04 2.40 2.34 3kb3A1 GLN 175 HG3 0.01 0.25 0.06 -0.04 2.39 2.67 3kb3A1 GLN 175 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 3kb3A1 GLN 175 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 3kb3A1 LYS 176 H -0.04 0.63 -0.01 -0.55 8.42 8.45 3kb3A1 LYS 176 HA -0.04 -0.03 0.59 -0.75 4.32 4.10 3kb3A1 LYS 176 HB2 -0.24 0.32 0.21 -0.04 1.87 2.12 3kb3A1 LYS 176 HB3 -0.34 -0.03 0.15 -0.04 1.79 1.53 3kb3A1 LYS 176 HG2 -0.16 0.18 0.08 -0.04 1.46 1.51 3kb3A1 LYS 176 HG3 -0.48 -0.06 0.01 -0.04 1.46 0.89 3kb3A1 LYS 176 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 3kb3A1 LYS 176 HD3 -0.03 -0.04 -0.17 -0.04 1.68 1.39 3kb3A1 LYS 176 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.90 3kb3A1 LYS 176 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.95 3kb3A1 LEU 177 H -0.00 0.48 -0.29 -0.55 8.37 8.01 3kb3A1 LEU 177 HA -0.16 0.01 0.36 -0.75 4.35 3.80 3kb3A1 LEU 177 HB2 -0.48 0.01 0.03 -0.04 1.64 1.16 3kb3A1 LEU 177 HB3 -0.11 0.19 0.19 -0.04 1.64 1.88 3kb3A1 LEU 177 HG -0.15 -0.05 -0.29 -0.04 1.64 1.11 3kb3A1 LEU 177 HD13 -0.58 0.01 -0.07 -0.04 0.93 0.25 3kb3A1 LEU 177 HD23 -0.13 -0.02 -0.11 -0.04 0.89 0.59 3kb3A1 GLY 178 H -0.03 0.52 -0.23 -0.55 8.43 8.14 3kb3A1 GLY 178 HA2 -0.01 -0.05 0.34 -0.51 4.01 3.77 3kb3A1 GLY 178 HA3 -0.01 0.07 0.29 -0.51 4.01 3.84 3kb3A1 VAL 179 H 0.00 0.42 -0.15 -0.55 8.24 7.96 3kb3A1 VAL 179 HA 0.02 0.00 0.42 -0.75 4.13 3.82 3kb3A1 VAL 179 HB 0.02 0.12 0.18 -0.04 2.12 2.40 3kb3A1 VAL 179 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.80 3kb3A1 VAL 179 HG23 0.02 0.03 0.04 -0.04 0.95 1.01 3kb3A1 ALA 180 H 0.02 0.63 -0.11 -0.55 8.40 8.39 3kb3A1 ALA 180 HA 0.04 -0.01 0.42 -0.75 4.34 4.03 3kb3A1 ALA 180 HB3 0.04 0.04 0.04 -0.04 1.41 1.49 3kb3A1 ALA 181 H -0.01 0.59 -0.17 -0.55 8.40 8.26 3kb3A1 ALA 181 HA 0.01 0.04 0.30 -0.75 4.34 3.94 3kb3A1 ALA 181 HB3 0.00 -0.03 -0.08 -0.04 1.41 1.27 3kb3A1 THR 182 H 0.02 0.43 -0.35 -0.55 8.28 7.83 3kb3A1 THR 182 HA 0.04 0.09 0.65 -0.75 4.39 4.41 3kb3A1 THR 182 HB 0.05 -0.06 0.05 -0.04 4.32 4.32 3kb3A1 THR 182 HG23 0.03 0.00 -0.01 -0.04 1.22 1.20 3kb3A1 SER 183 H 0.03 0.29 -0.16 -0.55 8.46 8.07 3kb3A1 SER 183 HA 0.02 0.14 0.86 -0.75 4.49 4.76 3kb3A1 SER 183 HB2 0.02 -0.09 0.12 -0.04 3.95 3.96 3kb3A1 SER 183 HB3 0.02 -0.02 -0.26 -0.04 3.93 3.63 3kb3A1 ALA 184 H 0.02 0.56 0.20 -0.55 8.40 8.64 3kb3A1 ALA 184 HA 0.02 0.14 0.92 -0.75 4.34 4.66 3kb3A1 ALA 184 HB3 0.03 -0.01 0.08 -0.04 1.41 1.47 3kb3A1 PRO 185 HA 0.01 -0.01 0.53 -0.51 4.44 4.46 3kb3A1 PRO 185 HB2 -0.01 0.08 -0.01 -0.04 2.28 2.31 3kb3A1 PRO 185 HB3 -0.00 -0.02 0.10 -0.04 2.02 2.06 3kb3A1 PRO 185 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.04 3kb3A1 PRO 185 HG3 -0.00 0.01 0.08 -0.04 2.03 2.07 3kb3A1 PRO 185 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 3kb3A1 PRO 185 HD3 0.01 0.15 0.22 -0.04 3.65 3.99 3kb3A1 MET 186 H 0.02 0.04 0.13 -0.55 8.47 8.11 3kb3A1 MET 186 HA 0.04 0.14 0.65 -0.75 4.52 4.59 3kb3A1 MET 186 HB2 0.03 -0.04 0.05 -0.04 2.15 2.14 3kb3A1 MET 186 HB3 0.04 0.02 0.09 -0.04 2.03 2.14 3kb3A1 MET 186 HG2 0.03 0.08 0.06 -0.04 2.63 2.75 3kb3A1 MET 186 HG3 0.02 0.01 0.07 -0.04 2.56 2.62 3kb3A1 MET 186 HE3 0.03 0.02 0.06 -0.04 2.10 2.16 3kb3A1 HIS 187 H 0.12 0.10 0.08 -0.55 8.41 8.16 3kb3A1 HIS 187 HA -0.00 0.03 0.43 -0.75 4.63 4.34 3kb3A1 HIS 187 HB2 -0.01 0.05 0.08 -0.04 3.26 3.35 3kb3A1 HIS 187 HB3 -0.02 -0.02 0.02 -0.04 3.20 3.14 3kb3A1 HIS 187 HD2 -0.01 0.06 -0.01 -0.04 6.97 6.97 3kb3A1 HIS 187 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.63 3kb3A1 ASP 188 H -0.12 0.14 0.06 -0.55 8.40 7.92 3kb3A1 ASP 188 HA 0.34 0.03 -0.19 -0.75 4.63 4.05 3kb3A1 ASP 188 HB2 0.07 0.24 0.38 -0.04 2.71 3.36 3kb3A1 ASP 188 HB3 0.06 -0.04 0.04 -0.04 2.70 2.72