============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 13 1.000 30.475 -9.215 39.942 -99.200 -91.000 PHE 18 1.000 31.891 -6.085 44.162 -99.200 -91.000 TYR 61 0.840 27.627 -6.703 33.710 -99.200 -91.000 PHE 69 1.000 24.781 -2.198 55.111 -99.200 -91.000 TRP 89 1.040 19.050 2.129 53.994 -99.200 -91.000 TRP6 89 1.020 17.197 1.028 53.023 -99.200 -91.000 PHE 91 1.000 25.129 2.848 55.856 -99.200 -91.000 HIS 116 0.900 36.928 8.537 59.836 -99.200 -91.000 HIS 127 0.900 23.145 17.031 40.425 -99.200 -91.000 TYR 135 0.840 24.774 8.840 59.422 -99.200 -91.000 TYR 179 0.840 24.738 12.763 65.734 -99.200 -91.000 HIS 184 0.900 37.807 25.114 62.791 -99.200 -91.000 PHE 203 1.000 31.204 16.448 71.868 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1otnA1 GLU 36 HA -0.11 -0.04 0.12 -0.75 4.29 3.51 1otnA1 GLU 36 HB2 -0.15 -0.03 0.05 -0.04 2.09 1.92 1otnA1 GLU 36 HB3 -0.22 0.01 0.03 -0.04 1.99 1.76 1otnA1 GLU 36 HG2 -0.01 0.02 0.07 -0.04 2.34 2.37 1otnA1 GLU 36 HG3 0.01 -0.35 0.19 -0.04 2.34 2.15 1otnA1 THR 37 H 0.05 0.17 0.14 -0.55 8.28 8.09 1otnA1 THR 37 HA 0.33 0.22 0.76 -0.75 4.39 4.95 1otnA1 THR 37 HB 0.09 -0.03 0.07 -0.04 4.32 4.42 1otnA1 THR 37 HG23 0.04 0.02 -0.23 -0.04 1.22 1.01 1otnA1 ILE 38 H 0.12 0.17 0.17 -0.55 8.25 8.17 1otnA1 ILE 38 HA 0.05 0.16 0.88 -0.75 4.18 4.51 1otnA1 ILE 38 HB -0.06 0.09 0.07 -0.04 1.89 1.95 1otnA1 ILE 38 HG12 0.00 0.01 0.07 -0.04 1.49 1.53 1otnA1 ILE 38 HG13 0.00 -0.14 -0.03 -0.04 1.21 1.00 1otnA1 ILE 38 HG23 -0.32 0.02 -0.08 -0.04 0.93 0.51 1otnA1 ILE 38 HD13 -0.05 0.00 -0.18 -0.04 0.88 0.61 1otnA1 THR 39 H 0.02 0.17 0.16 -0.55 8.28 8.08 1otnA1 THR 39 HA 0.02 0.16 0.69 -0.75 4.39 4.50 1otnA1 THR 39 HB 0.02 0.03 0.04 -0.04 4.32 4.37 1otnA1 THR 39 HG23 0.01 0.01 0.01 -0.04 1.22 1.21 1otnA1 VAL 40 H -0.01 0.16 -0.02 -0.55 8.24 7.83 1otnA1 VAL 40 HA -0.00 0.14 0.80 -0.75 4.13 4.31 1otnA1 VAL 40 HB -0.00 0.03 -0.14 -0.04 2.12 1.96 1otnA1 VAL 40 HG13 -0.01 0.02 -0.07 -0.04 0.97 0.87 1otnA1 VAL 40 HG23 -0.00 0.04 0.06 -0.04 0.95 1.01 1otnA1 SER 41 H -0.00 0.08 0.11 -0.55 8.46 8.10 1otnA1 SER 41 HA -0.01 0.14 0.33 -0.75 4.49 4.19 1otnA1 SER 41 HB2 -0.00 -0.02 0.08 -0.04 3.95 3.96 1otnA1 SER 41 HB3 -0.01 0.00 0.04 -0.04 3.93 3.92 1otnA1 THR 42 H -0.02 0.44 0.35 -0.55 8.28 8.50 1otnA1 THR 42 HA -0.03 0.15 0.75 -0.75 4.39 4.51 1otnA1 THR 42 HB -0.08 -0.03 0.03 -0.04 4.32 4.19 1otnA1 THR 42 HG23 -0.07 0.03 -0.06 -0.04 1.22 1.07 1otnA1 PRO 43 HA -0.00 0.31 0.30 -0.51 4.44 4.55 1otnA1 PRO 43 HB2 -0.00 -0.12 0.03 -0.04 2.28 2.14 1otnA1 PRO 43 HB3 -0.00 0.15 0.04 -0.04 2.02 2.17 1otnA1 PRO 43 HG2 -0.01 0.03 0.05 -0.04 2.03 2.06 1otnA1 PRO 43 HG3 -0.01 0.08 -0.00 -0.04 2.03 2.06 1otnA1 PRO 43 HD2 -0.02 0.09 0.17 -0.04 3.68 3.88 1otnA1 PRO 43 HD3 -0.02 0.15 0.16 -0.04 3.65 3.90 1otnA1 ILE 44 H 0.02 0.58 0.17 -0.55 8.25 8.47 1otnA1 ILE 44 HA 0.14 0.04 0.41 -0.75 4.18 4.03 1otnA1 ILE 44 HB 0.01 0.08 0.21 -0.04 1.89 2.15 1otnA1 ILE 44 HG12 0.03 -0.02 -0.03 -0.04 1.49 1.42 1otnA1 ILE 44 HG13 0.01 0.17 0.00 -0.04 1.21 1.35 1otnA1 ILE 44 HG23 -0.00 0.00 -0.08 -0.04 0.93 0.81 1otnA1 ILE 44 HD13 -0.05 -0.00 -0.12 -0.04 0.88 0.67 1otnA1 LYS 45 H 0.03 0.45 -0.02 -0.55 8.42 8.34 1otnA1 LYS 45 HA 0.08 0.17 0.31 -0.75 4.32 4.13 1otnA1 LYS 45 HB2 0.03 0.00 0.01 -0.04 1.87 1.88 1otnA1 LYS 45 HB3 0.03 -0.04 0.01 -0.04 1.79 1.75 1otnA1 LYS 45 HG2 0.01 0.05 0.03 -0.04 1.46 1.51 1otnA1 LYS 45 HG3 0.01 0.03 -0.25 -0.04 1.46 1.21 1otnA1 LYS 45 HD2 0.01 -0.06 -0.10 -0.04 1.69 1.50 1otnA1 LYS 45 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 1otnA1 LYS 45 HE2 0.01 0.02 -0.12 -0.04 2.99 2.86 1otnA1 LYS 45 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 1otnA1 GLN 46 H 0.00 0.34 -0.66 -0.55 8.47 7.61 1otnA1 GLN 46 HA -0.01 0.10 0.54 -0.75 4.36 4.24 1otnA1 GLN 46 HB2 -0.05 0.17 -0.00 -0.04 2.15 2.22 1otnA1 GLN 46 HB3 -0.05 -0.03 -0.00 -0.04 2.02 1.90 1otnA1 GLN 46 HG2 -0.01 -0.08 -0.07 -0.04 2.40 2.20 1otnA1 GLN 46 HG3 -0.02 -0.01 0.00 -0.04 2.39 2.32 1otnA1 GLN 46 HE21 0.00 -0.01 -0.08 -0.04 6.97 6.85 1otnA1 GLN 46 HE22 -0.00 -0.04 -0.12 -0.04 7.69 7.49 1otnA1 ILE 47 H -0.07 0.32 -0.18 -0.55 8.25 7.77 1otnA1 ILE 47 HA -0.34 0.08 0.62 -0.75 4.18 3.79 1otnA1 ILE 47 HB -0.49 0.06 0.09 -0.04 1.89 1.51 1otnA1 ILE 47 HG12 -0.43 -0.04 -0.09 -0.04 1.49 0.89 1otnA1 ILE 47 HG13 -0.18 0.07 -0.11 -0.04 1.21 0.95 1otnA1 ILE 47 HG23 -1.13 -0.03 -0.08 -0.04 0.93 -0.34 1otnA1 ILE 47 HD13 -0.14 -0.01 -0.10 -0.04 0.88 0.58 1otnA1 PHE 48 H 0.07 0.56 -0.02 -0.55 8.34 8.39 1otnA1 PHE 48 HA 0.11 0.33 0.80 -0.75 4.62 5.11 1otnA1 PHE 48 HB2 -0.05 -0.03 0.08 -0.04 3.15 3.11 1otnA1 PHE 48 HB3 0.07 -0.09 -0.08 -0.04 3.06 2.92 1otnA1 PHE 48 HD2 0.03 0.12 -0.05 -0.04 7.28 7.34 1otnA1 PHE 48 HE2 -0.00 -0.02 -0.29 -0.04 7.38 7.03 1otnA1 PHE 48 HZ -0.02 0.05 -0.16 -0.04 7.32 7.15 1otnA1 PRO 49 HA 0.07 0.18 0.33 -0.51 4.44 4.51 1otnA1 PRO 49 HB2 0.08 -0.12 0.01 -0.04 2.28 2.20 1otnA1 PRO 49 HB3 0.05 0.02 0.03 -0.04 2.02 2.07 1otnA1 PRO 49 HG2 0.04 -0.05 -0.02 -0.04 2.03 1.96 1otnA1 PRO 49 HG3 0.02 0.14 -0.12 -0.04 2.03 2.04 1otnA1 PRO 49 HD2 0.13 0.03 0.09 -0.04 3.68 3.89 1otnA1 PRO 49 HD3 0.00 0.58 -0.26 -0.04 3.65 3.93 1otnA1 ASP 50 H 0.19 0.15 -0.16 -0.55 8.40 8.03 1otnA1 ASP 50 HA 0.09 0.06 0.60 -0.75 4.63 4.63 1otnA1 ASP 50 HB2 0.12 0.02 0.23 -0.04 2.71 3.04 1otnA1 ASP 50 HB3 0.26 0.06 0.23 -0.04 2.70 3.20 1otnA1 ALA 51 H 0.07 0.19 0.28 -0.55 8.40 8.40 1otnA1 ALA 51 HA 0.06 0.15 0.40 -0.75 4.34 4.19 1otnA1 ALA 51 HB3 0.04 0.03 0.13 -0.04 1.41 1.57 1otnA1 ALA 52 H 0.08 0.07 -0.08 -0.55 8.40 7.91 1otnA1 ALA 52 HA 0.05 0.13 0.50 -0.75 4.34 4.26 1otnA1 ALA 52 HB3 0.06 0.06 0.02 -0.04 1.41 1.51 1otnA1 PHE 53 H 0.22 0.04 -0.26 -0.55 8.34 7.78 1otnA1 PHE 53 HA -0.01 0.10 0.45 -0.75 4.62 4.40 1otnA1 PHE 53 HB2 0.05 -0.08 0.10 -0.04 3.15 3.19 1otnA1 PHE 53 HB3 0.09 0.11 0.08 -0.04 3.06 3.30 1otnA1 PHE 53 HD2 0.14 0.04 -0.03 -0.04 7.28 7.39 1otnA1 PHE 53 HE2 0.20 0.02 -0.15 -0.04 7.38 7.41 1otnA1 PHE 53 HZ 0.09 0.05 -0.08 -0.04 7.32 7.34 1otnA1 ALA 54 H 0.09 0.55 -0.17 -0.55 8.40 8.32 1otnA1 ALA 54 HA -0.25 0.04 0.36 -0.75 4.34 3.74 1otnA1 ALA 54 HB3 0.04 0.09 0.03 -0.04 1.41 1.53 1otnA1 GLU 55 H -0.02 0.46 -0.27 -0.55 8.60 8.23 1otnA1 GLU 55 HA -0.05 -0.05 0.37 -0.75 4.29 3.81 1otnA1 GLU 55 HB2 -0.01 0.00 0.14 -0.04 2.09 2.18 1otnA1 GLU 55 HB3 -0.00 0.20 0.17 -0.04 1.99 2.32 1otnA1 GLU 55 HG2 -0.01 0.00 0.01 -0.04 2.34 2.30 1otnA1 GLU 55 HG3 -0.02 0.03 -0.18 -0.04 2.34 2.13 1otnA1 THR 56 H -0.06 0.34 -0.35 -0.55 8.28 7.66 1otnA1 THR 56 HA -0.05 0.04 0.41 -0.75 4.39 4.03 1otnA1 THR 56 HB -0.09 0.17 0.19 -0.04 4.32 4.55 1otnA1 THR 56 HG23 0.02 -0.00 -0.16 -0.04 1.22 1.04 1otnA1 ILE 57 H -0.47 0.55 -0.11 -0.55 8.25 7.68 1otnA1 ILE 57 HA -0.35 0.04 0.44 -0.75 4.18 3.55 1otnA1 ILE 57 HB -0.69 0.08 0.12 -0.04 1.89 1.36 1otnA1 ILE 57 HG12 -1.41 0.18 0.03 -0.04 1.49 0.25 1otnA1 ILE 57 HG13 -2.67 -0.02 -0.07 -0.04 1.21 -1.60 1otnA1 ILE 57 HG23 -0.44 -0.01 -0.12 -0.04 0.93 0.31 1otnA1 ILE 57 HD13 -0.65 -0.01 -0.07 -0.04 0.88 0.11 1otnA1 LYS 58 H -0.19 0.60 -0.22 -0.55 8.42 8.05 1otnA1 LYS 58 HA -0.09 -0.03 0.31 -0.75 4.32 3.75 1otnA1 LYS 58 HB2 -0.08 -0.04 -0.07 -0.04 1.87 1.64 1otnA1 LYS 58 HB3 -0.07 0.18 0.06 -0.04 1.79 1.91 1otnA1 LYS 58 HG2 -0.05 0.14 -0.38 -0.04 1.46 1.13 1otnA1 LYS 58 HG3 -0.04 -0.13 -0.46 -0.04 1.46 0.79 1otnA1 LYS 58 HD2 -0.03 -0.01 -0.77 -0.04 1.69 0.85 1otnA1 LYS 58 HD3 -0.03 -0.16 -0.21 -0.04 1.68 1.23 1otnA1 LYS 58 HE2 -0.04 0.11 -0.13 -0.04 2.99 2.89 1otnA1 LYS 58 HE3 -0.03 0.14 -0.24 -0.04 2.99 2.81 1otnA1 ASP 59 H -0.09 0.57 -0.15 -0.55 8.40 8.18 1otnA1 ASP 59 HA -0.05 0.06 0.45 -0.75 4.63 4.34 1otnA1 ASP 59 HB2 -0.05 0.11 0.17 -0.04 2.71 2.89 1otnA1 ASP 59 HB3 -0.04 -0.04 0.02 -0.04 2.70 2.60 1otnA1 ASN 60 H -0.09 0.49 -0.15 -0.55 8.53 8.23 1otnA1 ASN 60 HA -0.04 0.01 0.43 -0.75 4.76 4.40 1otnA1 ASN 60 HB2 -0.08 0.02 0.17 -0.04 2.88 2.96 1otnA1 ASN 60 HB3 -0.11 0.06 0.20 -0.04 2.79 2.89 1otnA1 ASN 60 HD21 0.00 0.12 0.20 -0.04 7.03 7.31 1otnA1 ASN 60 HD22 -0.01 -0.14 0.17 -0.04 7.74 7.72 1otnA1 LEU 61 H -0.08 0.53 -0.16 -0.55 8.37 8.11 1otnA1 LEU 61 HA -0.03 0.13 0.62 -0.75 4.35 4.31 1otnA1 LEU 61 HB2 -0.06 0.02 0.05 -0.04 1.64 1.62 1otnA1 LEU 61 HB3 -0.03 -0.09 0.11 -0.04 1.64 1.59 1otnA1 LEU 61 HG -0.07 0.04 -0.04 -0.04 1.64 1.53 1otnA1 LEU 61 HD13 -0.03 -0.04 -0.11 -0.04 0.93 0.71 1otnA1 LEU 61 HD23 -0.01 0.03 -0.07 -0.04 0.89 0.80 1otnA1 LYS 62 H -0.04 0.31 -0.73 -0.55 8.42 7.41 1otnA1 LYS 62 HA -0.03 0.07 0.33 -0.75 4.32 3.94 1otnA1 LYS 62 HB2 -0.02 0.11 0.03 -0.04 1.87 1.95 1otnA1 LYS 62 HB3 -0.02 -0.10 0.18 -0.04 1.79 1.81 1otnA1 LYS 62 HG2 -0.02 0.09 -0.33 -0.04 1.46 1.15 1otnA1 LYS 62 HG3 -0.02 -0.09 -0.06 -0.04 1.46 1.25 1otnA1 LYS 62 HD2 -0.02 -0.11 0.05 -0.04 1.69 1.56 1otnA1 LYS 62 HD3 -0.03 0.32 0.11 -0.04 1.68 2.04 1otnA1 LYS 62 HE2 -0.02 0.12 0.05 -0.04 2.99 3.10 1otnA1 LYS 62 HE3 -0.02 -0.09 0.02 -0.04 2.99 2.85 1otnA1 LYS 63 H -0.04 0.41 -0.15 -0.55 8.42 8.09 1otnA1 LYS 63 HA -0.02 0.11 0.59 -0.75 4.32 4.24 1otnA1 LYS 63 HB2 -0.04 -0.00 -0.02 -0.04 1.87 1.77 1otnA1 LYS 63 HB3 -0.02 -0.21 0.10 -0.04 1.79 1.62 1otnA1 LYS 63 HG2 -0.03 0.09 -0.15 -0.04 1.46 1.33 1otnA1 LYS 63 HG3 -0.03 -0.04 -0.08 -0.04 1.46 1.28 1otnA1 LYS 63 HD2 -0.01 -0.10 0.02 -0.04 1.69 1.56 1otnA1 LYS 63 HD3 -0.02 0.10 -0.06 -0.04 1.68 1.67 1otnA1 LYS 63 HE2 -0.01 0.09 -0.01 -0.04 2.99 3.02 1otnA1 LYS 63 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.92 1otnA1 LYS 64 H -0.02 0.06 0.17 -0.55 8.42 8.08 1otnA1 LYS 64 HA -0.02 0.26 0.73 -0.75 4.32 4.54 1otnA1 LYS 64 HB2 -0.01 -0.06 0.11 -0.04 1.87 1.87 1otnA1 LYS 64 HB3 -0.01 -0.01 0.07 -0.04 1.79 1.80 1otnA1 LYS 64 HG2 -0.01 0.07 -0.03 -0.04 1.46 1.45 1otnA1 LYS 64 HG3 -0.01 0.02 0.00 -0.04 1.46 1.44 1otnA1 LYS 64 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 1otnA1 LYS 64 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 1otnA1 LYS 64 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 1otnA1 LYS 64 HE3 -0.01 0.03 0.01 -0.04 2.99 2.98 1otnA1 SER 65 H -0.02 0.14 0.04 -0.55 8.46 8.08 1otnA1 SER 65 HA -0.02 0.23 0.65 -0.75 4.49 4.60 1otnA1 SER 65 HB2 -0.01 0.22 -0.11 -0.04 3.95 4.01 1otnA1 SER 65 HB3 -0.01 -0.02 -0.03 -0.04 3.93 3.82 1otnA1 VAL 66 H -0.01 0.26 0.10 -0.55 8.24 8.04 1otnA1 VAL 66 HA -0.02 0.16 0.40 -0.75 4.13 3.91 1otnA1 VAL 66 HB 0.01 -0.00 0.05 -0.04 2.12 2.13 1otnA1 VAL 66 HG13 -0.03 0.06 -0.19 -0.04 0.97 0.77 1otnA1 VAL 66 HG23 0.00 0.01 -0.05 -0.04 0.95 0.87 1otnA1 THR 67 H -0.00 -0.02 -0.60 -0.55 8.28 7.11 1otnA1 THR 67 HA 0.00 0.12 0.71 -0.75 4.39 4.47 1otnA1 THR 67 HB -0.00 0.04 0.07 -0.04 4.32 4.38 1otnA1 THR 67 HG23 0.00 -0.00 -0.05 -0.04 1.22 1.13 1otnA1 ASP 68 H -0.01 0.43 -0.20 -0.55 8.40 8.08 1otnA1 ASP 68 HA -0.01 0.03 0.42 -0.75 4.63 4.32 1otnA1 ASP 68 HB2 -0.01 0.13 0.13 -0.04 2.71 2.92 1otnA1 ASP 68 HB3 -0.01 0.11 0.06 -0.04 2.70 2.82 1otnA1 ALA 69 H -0.01 0.09 0.15 -0.55 8.40 8.09 1otnA1 ALA 69 HA -0.00 0.18 0.35 -0.75 4.34 4.11 1otnA1 ALA 69 HB3 -0.01 -0.01 -0.08 -0.04 1.41 1.28 1otnA1 VAL 70 H -0.00 0.68 0.30 -0.55 8.24 8.66 1otnA1 VAL 70 HA 0.00 0.17 0.86 -0.75 4.13 4.41 1otnA1 VAL 70 HB 0.02 -0.01 0.07 -0.04 2.12 2.15 1otnA1 VAL 70 HG13 -0.00 0.02 -0.22 -0.04 0.97 0.73 1otnA1 VAL 70 HG23 0.04 0.04 -0.10 -0.04 0.95 0.88 1otnA1 THR 71 H 0.01 0.13 0.18 -0.55 8.28 8.05 1otnA1 THR 71 HA 0.00 0.28 0.82 -0.75 4.39 4.74 1otnA1 THR 71 HB 0.01 -0.00 0.12 -0.04 4.32 4.40 1otnA1 THR 71 HG23 0.00 0.03 -0.08 -0.04 1.22 1.13 1otnA1 GLN 72 H 0.02 0.26 0.12 -0.55 8.47 8.32 1otnA1 GLN 72 HA 0.05 0.15 0.50 -0.75 4.36 4.31 1otnA1 GLN 72 HB2 0.04 0.22 0.25 -0.04 2.15 2.63 1otnA1 GLN 72 HB3 0.03 -0.02 0.11 -0.04 2.02 2.11 1otnA1 GLN 72 HG2 0.06 0.03 0.06 -0.04 2.40 2.51 1otnA1 GLN 72 HG3 0.05 0.01 -0.02 -0.04 2.39 2.39 1otnA1 GLN 72 HE21 0.14 0.55 0.20 -0.04 6.97 7.82 1otnA1 GLN 72 HE22 0.08 -0.09 0.10 -0.04 7.69 7.73 1otnA1 ASN 73 H 0.02 0.03 -0.16 -0.55 8.53 7.88 1otnA1 ASN 73 HA 0.03 0.15 0.40 -0.75 4.76 4.58 1otnA1 ASN 73 HB2 0.02 -0.10 0.06 -0.04 2.88 2.81 1otnA1 ASN 73 HB3 0.02 0.08 -0.05 -0.04 2.79 2.80 1otnA1 ASN 73 HD21 0.01 0.04 0.01 -0.04 7.03 7.05 1otnA1 ASN 73 HD22 0.01 -0.02 0.02 -0.04 7.74 7.70 1otnA1 GLU 74 H 0.02 -0.02 -0.25 -0.55 8.60 7.81 1otnA1 GLU 74 HA 0.02 0.11 0.45 -0.75 4.29 4.12 1otnA1 GLU 74 HB2 0.02 0.04 0.16 -0.04 2.09 2.27 1otnA1 GLU 74 HB3 0.01 0.09 0.05 -0.04 1.99 2.10 1otnA1 GLU 74 HG2 0.01 0.10 0.04 -0.04 2.34 2.44 1otnA1 GLU 74 HG3 0.01 -0.14 0.07 -0.04 2.34 2.24 1otnA1 LEU 75 H 0.05 0.34 -0.14 -0.55 8.37 8.06 1otnA1 LEU 75 HA 0.07 0.02 0.41 -0.75 4.35 4.10 1otnA1 LEU 75 HB2 0.09 0.05 0.19 -0.04 1.64 1.93 1otnA1 LEU 75 HB3 0.15 0.15 0.04 -0.04 1.64 1.94 1otnA1 LEU 75 HG 0.06 0.12 -0.03 -0.04 1.64 1.75 1otnA1 LEU 75 HD13 0.06 -0.02 -0.07 -0.04 0.93 0.85 1otnA1 LEU 75 HD23 0.17 -0.02 -0.10 -0.04 0.89 0.91 1otnA1 ASN 76 H 0.05 0.38 -0.30 -0.55 8.53 8.11 1otnA1 ASN 76 HA 0.06 0.01 0.45 -0.75 4.76 4.52 1otnA1 ASN 76 HB2 0.04 0.15 0.19 -0.04 2.88 3.22 1otnA1 ASN 76 HB3 0.04 -0.06 0.02 -0.04 2.79 2.74 1otnA1 ASN 76 HD21 0.04 -0.07 -0.06 -0.04 7.03 6.90 1otnA1 ASN 76 HD22 0.03 -0.07 -0.02 -0.04 7.74 7.64 1otnA1 SER 77 H 0.03 0.28 -0.42 -0.55 8.46 7.81 1otnA1 SER 77 HA 0.03 0.04 0.42 -0.75 4.49 4.22 1otnA1 SER 77 HB2 0.02 -0.08 0.12 -0.04 3.95 3.97 1otnA1 SER 77 HB3 0.02 -0.03 0.12 -0.04 3.93 4.00 1otnA1 ILE 78 H 0.04 0.35 -0.54 -0.55 8.25 7.55 1otnA1 ILE 78 HA 0.03 0.03 0.59 -0.75 4.18 4.07 1otnA1 ILE 78 HB 0.06 0.11 0.12 -0.04 1.89 2.14 1otnA1 ILE 78 HG12 -0.00 -0.00 -0.07 -0.04 1.49 1.38 1otnA1 ILE 78 HG13 0.02 0.13 0.03 -0.04 1.21 1.35 1otnA1 ILE 78 HG23 0.04 -0.02 -0.17 -0.04 0.93 0.73 1otnA1 ILE 78 HD13 -0.03 -0.02 -0.02 -0.04 0.88 0.76 1otnA1 ASP 79 H 0.04 0.13 0.25 -0.55 8.40 8.27 1otnA1 ASP 79 HA 0.07 0.36 0.73 -0.75 4.63 5.03 1otnA1 ASP 79 HB2 0.07 0.05 0.21 -0.04 2.71 3.00 1otnA1 ASP 79 HB3 0.05 0.09 -0.08 -0.04 2.70 2.71 1otnA1 GLN 80 H 0.06 0.16 0.13 -0.55 8.47 8.27 1otnA1 GLN 80 HA 0.11 0.26 0.95 -0.75 4.36 4.92 1otnA1 GLN 80 HB2 0.07 0.06 -0.13 -0.04 2.15 2.11 1otnA1 GLN 80 HB3 0.05 -0.01 0.04 -0.04 2.02 2.05 1otnA1 GLN 80 HG2 0.10 -0.04 -0.40 -0.04 2.40 2.02 1otnA1 GLN 80 HG3 0.18 -0.02 -0.06 -0.04 2.39 2.46 1otnA1 GLN 80 HE21 -0.03 0.01 -0.04 -0.04 6.97 6.87 1otnA1 GLN 80 HE22 0.00 -0.01 -0.09 -0.04 7.69 7.54 1otnA1 ILE 81 H 0.15 0.59 0.28 -0.55 8.25 8.72 1otnA1 ILE 81 HA 0.08 0.19 0.88 -0.75 4.18 4.57 1otnA1 ILE 81 HB 0.16 -0.03 0.13 -0.04 1.89 2.11 1otnA1 ILE 81 HG12 0.05 0.07 -0.04 -0.04 1.49 1.53 1otnA1 ILE 81 HG13 0.10 -0.02 -0.42 -0.04 1.21 0.82 1otnA1 ILE 81 HG23 0.22 -0.01 -0.23 -0.04 0.93 0.87 1otnA1 ILE 81 HD13 0.23 0.00 -0.10 -0.04 0.88 0.97 1otnA1 ILE 82 H 0.06 0.30 0.06 -0.55 8.25 8.13 1otnA1 ILE 82 HA 0.16 0.06 0.92 -0.75 4.18 4.56 1otnA1 ILE 82 HB -0.03 0.06 0.20 -0.04 1.89 2.07 1otnA1 ILE 82 HG12 0.01 0.01 -0.12 -0.04 1.49 1.36 1otnA1 ILE 82 HG13 -0.10 0.04 -0.03 -0.04 1.21 1.08 1otnA1 ILE 82 HG23 -0.20 -0.01 -0.02 -0.04 0.93 0.66 1otnA1 ILE 82 HD13 -0.02 0.02 -0.24 -0.04 0.88 0.60 1otnA1 ALA 83 H 0.13 0.66 0.12 -0.55 8.40 8.77 1otnA1 ALA 83 HA 0.04 0.20 0.70 -0.75 4.34 4.53 1otnA1 ALA 83 HB3 0.12 -0.01 -0.04 -0.04 1.41 1.45 1otnA1 ASN 84 H 0.02 0.05 -0.04 -0.55 8.53 8.01 1otnA1 ASN 84 HA 0.05 0.13 0.40 -0.75 4.76 4.58 1otnA1 ASN 84 HB2 -0.03 0.02 -0.02 -0.04 2.88 2.81 1otnA1 ASN 84 HB3 0.00 0.04 -0.03 -0.04 2.79 2.76 1otnA1 ASN 84 HD21 -0.16 -0.02 -0.02 -0.04 7.03 6.80 1otnA1 ASN 84 HD22 -0.11 0.06 -0.03 -0.04 7.74 7.63 1otnA1 ASN 85 H 0.02 0.78 0.27 -0.55 8.53 9.06 1otnA1 ASN 85 HA 0.01 0.54 0.54 -0.75 4.76 5.09 1otnA1 ASN 85 HB2 -0.01 0.05 -0.07 -0.04 2.88 2.81 1otnA1 ASN 85 HB3 -0.00 -0.03 0.19 -0.04 2.79 2.90 1otnA1 ASN 85 HD21 -0.02 -0.07 -0.00 -0.04 7.03 6.90 1otnA1 ASN 85 HD22 -0.01 0.02 0.07 -0.04 7.74 7.78 1otnA1 SER 86 H 0.02 0.11 -0.26 -0.55 8.46 7.79 1otnA1 SER 86 HA 0.02 0.27 0.89 -0.75 4.49 4.91 1otnA1 SER 86 HB2 0.05 -0.03 -0.09 -0.04 3.95 3.84 1otnA1 SER 86 HB3 0.05 -0.04 0.06 -0.04 3.93 3.95 1otnA1 ASP 87 H 0.02 0.21 -0.10 -0.55 8.40 7.98 1otnA1 ASP 87 HA 0.01 0.05 0.24 -0.75 4.63 4.18 1otnA1 ASP 87 HB2 0.01 0.05 -0.16 -0.04 2.71 2.57 1otnA1 ASP 87 HB3 0.02 0.19 -0.07 -0.04 2.70 2.80 1otnA1 ILE 88 H 0.02 0.07 -0.20 -0.55 8.25 7.59 1otnA1 ILE 88 HA 0.04 0.05 0.67 -0.75 4.18 4.19 1otnA1 ILE 88 HB -0.01 0.02 -0.02 -0.04 1.89 1.83 1otnA1 ILE 88 HG12 0.14 -0.13 -0.28 -0.04 1.49 1.18 1otnA1 ILE 88 HG13 0.07 0.11 -0.38 -0.04 1.21 0.96 1otnA1 ILE 88 HG23 -0.13 -0.02 -0.30 -0.04 0.93 0.45 1otnA1 ILE 88 HD13 0.13 0.06 -0.11 -0.04 0.88 0.92 1otnA1 LYS 89 H 0.02 0.06 0.21 -0.55 8.42 8.15 1otnA1 LYS 89 HA -0.00 0.25 0.66 -0.75 4.32 4.48 1otnA1 LYS 89 HB2 0.02 -0.06 0.09 -0.04 1.87 1.88 1otnA1 LYS 89 HB3 0.01 0.06 0.08 -0.04 1.79 1.90 1otnA1 LYS 89 HG2 0.01 0.05 -0.12 -0.04 1.46 1.36 1otnA1 LYS 89 HG3 0.02 0.03 0.00 -0.04 1.46 1.47 1otnA1 LYS 89 HD2 0.02 -0.03 0.03 -0.04 1.69 1.66 1otnA1 LYS 89 HD3 0.01 0.04 0.02 -0.04 1.68 1.70 1otnA1 LYS 89 HE2 0.02 0.01 0.02 -0.04 2.99 2.99 1otnA1 LYS 89 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 1otnA1 SER 90 H 0.00 0.06 0.16 -0.55 8.46 8.14 1otnA1 SER 90 HA -0.04 0.20 0.84 -0.75 4.49 4.73 1otnA1 SER 90 HB2 0.01 0.13 -0.03 -0.04 3.95 4.03 1otnA1 SER 90 HB3 0.04 -0.03 0.09 -0.04 3.93 3.99 1otnA1 VAL 91 H -0.09 0.23 0.08 -0.55 8.24 7.91 1otnA1 VAL 91 HA -0.66 0.25 0.88 -0.75 4.13 3.85 1otnA1 VAL 91 HB -0.31 0.04 0.11 -0.04 2.12 1.92 1otnA1 VAL 91 HG13 -0.64 0.01 -0.16 -0.04 0.97 0.14 1otnA1 VAL 91 HG23 -0.08 0.00 -0.06 -0.04 0.95 0.77 1otnA1 GLN 92 H 0.07 -0.01 -0.31 -0.55 8.47 7.67 1otnA1 GLN 92 HA 0.08 -0.00 0.45 -0.75 4.36 4.14 1otnA1 GLN 92 HB2 0.05 -0.04 0.11 -0.04 2.15 2.23 1otnA1 GLN 92 HB3 0.10 -0.04 0.09 -0.04 2.02 2.13 1otnA1 GLN 92 HG2 0.04 0.00 0.01 -0.04 2.40 2.41 1otnA1 GLN 92 HG3 0.05 0.21 -0.15 -0.04 2.39 2.46 1otnA1 GLN 92 HE21 0.05 0.02 0.03 -0.04 6.97 7.04 1otnA1 GLN 92 HE22 0.08 0.16 0.01 -0.04 7.69 7.90 1otnA1 GLY 93 H 0.11 0.07 0.19 -0.55 8.43 8.25 1otnA1 GLY 93 HA2 0.04 0.07 0.37 -0.51 4.01 3.98 1otnA1 GLY 93 HA3 -0.37 0.31 0.72 -0.51 4.01 4.17 1otnA1 ILE 94 H 0.37 0.53 -0.21 -0.55 8.25 8.39 1otnA1 ILE 94 HA 0.52 0.08 0.29 -0.75 4.18 4.32 1otnA1 ILE 94 HB 0.44 0.04 0.06 -0.04 1.89 2.39 1otnA1 ILE 94 HG12 0.20 0.07 0.00 -0.04 1.49 1.72 1otnA1 ILE 94 HG13 0.39 -0.00 0.01 -0.04 1.21 1.56 1otnA1 ILE 94 HG23 0.11 -0.01 -0.23 -0.04 0.93 0.76 1otnA1 ILE 94 HD13 0.15 -0.02 -0.09 -0.04 0.88 0.88 1otnA1 GLN 95 H 0.11 -0.12 -0.47 -0.55 8.47 7.44 1otnA1 GLN 95 HA 0.00 0.13 0.33 -0.75 4.36 4.06 1otnA1 GLN 95 HB2 -0.27 -0.02 -0.06 -0.04 2.15 1.77 1otnA1 GLN 95 HB3 -0.18 0.12 0.06 -0.04 2.02 1.98 1otnA1 GLN 95 HG2 -0.06 -0.01 0.03 -0.04 2.40 2.31 1otnA1 GLN 95 HG3 -0.01 0.33 0.13 -0.04 2.39 2.80 1otnA1 GLN 95 HE21 0.02 -0.08 0.04 -0.04 6.97 6.92 1otnA1 GLN 95 HE22 -0.02 0.07 -0.01 -0.04 7.69 7.69 1otnA1 TYR 96 H 0.26 0.40 -0.51 -0.55 8.29 7.89 1otnA1 TYR 96 HA 0.02 0.46 0.68 -0.75 4.56 4.97 1otnA1 TYR 96 HB2 0.00 0.08 0.02 -0.04 3.06 3.11 1otnA1 TYR 96 HB3 0.01 -0.13 0.13 -0.04 2.98 2.95 1otnA1 TYR 96 HD2 -0.08 0.05 -0.10 -0.04 7.15 6.97 1otnA1 TYR 96 HE2 -0.07 0.00 -0.19 -0.04 6.85 6.54 1otnA1 LEU 97 H 0.15 0.45 -0.46 -0.55 8.37 7.96 1otnA1 LEU 97 HA 0.13 0.23 0.82 -0.75 4.35 4.78 1otnA1 LEU 97 HB2 0.15 0.02 0.21 -0.04 1.64 1.98 1otnA1 LEU 97 HB3 0.12 0.05 0.11 -0.04 1.64 1.88 1otnA1 LEU 97 HG 0.32 -0.04 -0.07 -0.04 1.64 1.81 1otnA1 LEU 97 HD13 0.15 -0.03 -0.05 -0.04 0.93 0.95 1otnA1 LEU 97 HD23 0.22 0.05 -0.19 -0.04 0.89 0.94 1otnA1 PRO 98 HA 0.04 0.06 0.40 -0.51 4.44 4.43 1otnA1 PRO 98 HB2 0.03 -0.02 0.00 -0.04 2.28 2.25 1otnA1 PRO 98 HB3 0.02 0.06 0.09 -0.04 2.02 2.15 1otnA1 PRO 98 HG2 0.05 0.01 0.06 -0.04 2.03 2.11 1otnA1 PRO 98 HG3 0.04 -0.01 0.03 -0.04 2.03 2.05 1otnA1 PRO 98 HD2 0.09 0.19 0.06 -0.04 3.68 3.98 1otnA1 PRO 98 HD3 0.07 0.20 -0.25 -0.04 3.65 3.63 1otnA1 ASN 99 H 0.06 0.16 -0.30 -0.55 8.53 7.91 1otnA1 ASN 99 HA 0.05 0.15 0.77 -0.75 4.76 4.98 1otnA1 ASN 99 HB2 0.05 0.25 -0.02 -0.04 2.88 3.12 1otnA1 ASN 99 HB3 0.05 -0.09 0.10 -0.04 2.79 2.81 1otnA1 ASN 99 HD21 0.04 -0.15 0.00 -0.04 7.03 6.88 1otnA1 ASN 99 HD22 0.04 0.73 0.16 -0.04 7.74 8.63 1otnA1 VAL 100 H 0.08 0.34 -0.25 -0.55 8.24 7.86 1otnA1 VAL 100 HA 0.09 -0.07 0.41 -0.75 4.13 3.80 1otnA1 VAL 100 HB 0.09 0.03 0.01 -0.04 2.12 2.21 1otnA1 VAL 100 HG13 0.11 -0.06 -0.35 -0.04 0.97 0.63 1otnA1 VAL 100 HG23 0.11 -0.01 -0.12 -0.04 0.95 0.90 1otnA1 THR 101 H 0.12 0.56 0.40 -0.55 8.28 8.81 1otnA1 THR 101 HA 0.13 0.28 0.84 -0.75 4.39 4.89 1otnA1 THR 101 HB 0.30 -0.07 0.18 -0.04 4.32 4.69 1otnA1 THR 101 HG23 0.12 0.09 -0.05 -0.04 1.22 1.34 1otnA1 LYS 102 H 0.14 0.37 0.35 -0.55 8.42 8.73 1otnA1 LYS 102 HA 0.20 0.21 1.11 -0.75 4.32 5.09 1otnA1 LYS 102 HB2 0.10 -0.04 0.22 -0.04 1.87 2.11 1otnA1 LYS 102 HB3 -0.04 -0.04 0.03 -0.04 1.79 1.70 1otnA1 LYS 102 HG2 0.03 0.04 -0.05 -0.04 1.46 1.43 1otnA1 LYS 102 HG3 0.14 0.01 -0.15 -0.04 1.46 1.42 1otnA1 LYS 102 HD2 -0.05 -0.03 -0.01 -0.04 1.69 1.57 1otnA1 LYS 102 HD3 -0.40 -0.03 -0.02 -0.04 1.68 1.19 1otnA1 LYS 102 HE2 -0.31 -0.01 -0.02 -0.04 2.99 2.60 1otnA1 LYS 102 HE3 -0.87 0.02 -0.03 -0.04 2.99 2.08 1otnA1 LEU 103 H -0.04 0.56 0.23 -0.55 8.37 8.58 1otnA1 LEU 103 HA 0.10 0.18 0.98 -0.75 4.35 4.85 1otnA1 LEU 103 HB2 0.07 0.06 -0.21 -0.04 1.64 1.51 1otnA1 LEU 103 HB3 0.04 -0.05 0.19 -0.04 1.64 1.78 1otnA1 LEU 103 HG 0.06 -0.06 -0.18 -0.04 1.64 1.42 1otnA1 LEU 103 HD13 0.13 0.02 -0.05 -0.04 0.93 0.99 1otnA1 LEU 103 HD23 0.05 0.01 -0.11 -0.04 0.89 0.79 1otnA1 PHE 104 H 0.27 0.83 0.28 -0.55 8.34 9.17 1otnA1 PHE 104 HA 0.15 0.07 0.97 -0.75 4.62 5.05 1otnA1 PHE 104 HB2 -0.01 -0.03 0.36 -0.04 3.15 3.42 1otnA1 PHE 104 HB3 -0.06 -0.06 0.09 -0.04 3.06 2.99 1otnA1 PHE 104 HD2 -0.25 0.05 -0.04 -0.04 7.28 7.00 1otnA1 PHE 104 HE2 -0.49 0.02 -0.07 -0.04 7.38 6.80 1otnA1 PHE 104 HZ -0.30 0.04 -0.06 -0.04 7.32 6.97 1otnA1 LEU 105 H 0.17 0.68 0.15 -0.55 8.37 8.82 1otnA1 LEU 105 HA 0.09 0.26 0.62 -0.75 4.35 4.56 1otnA1 LEU 105 HB2 0.05 0.10 0.01 -0.04 1.64 1.76 1otnA1 LEU 105 HB3 0.02 -0.07 0.09 -0.04 1.64 1.64 1otnA1 LEU 105 HG 0.09 -0.07 -0.62 -0.04 1.64 1.00 1otnA1 LEU 105 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.71 1otnA1 LEU 105 HD23 0.02 0.02 -0.09 -0.04 0.89 0.79 1otnA1 ASN 106 H 0.13 -0.00 -0.13 -0.55 8.53 7.99 1otnA1 ASN 106 HA 0.09 0.24 0.36 -0.75 4.76 4.69 1otnA1 ASN 106 HB2 0.06 -0.04 0.03 -0.04 2.88 2.89 1otnA1 ASN 106 HB3 0.06 0.06 -0.06 -0.04 2.79 2.81 1otnA1 ASN 106 HD21 0.19 -0.02 -0.02 -0.04 7.03 7.14 1otnA1 ASN 106 HD22 0.05 0.07 -0.03 -0.04 7.74 7.78 1otnA1 GLY 107 H 0.04 0.67 0.22 -0.55 8.43 8.81 1otnA1 GLY 107 HA2 0.01 0.20 0.51 -0.51 4.01 4.22 1otnA1 GLY 107 HA3 0.01 -0.09 0.46 -0.51 4.01 3.88 1otnA1 ASN 108 H 0.02 0.30 0.08 -0.55 8.53 8.38 1otnA1 ASN 108 HA 0.01 -0.00 0.88 -0.75 4.76 4.90 1otnA1 ASN 108 HB2 0.01 0.13 0.03 -0.04 2.88 3.01 1otnA1 ASN 108 HB3 -0.00 0.05 0.25 -0.04 2.79 3.05 1otnA1 ASN 108 HD21 0.04 0.52 -0.04 -0.04 7.03 7.51 1otnA1 ASN 108 HD22 0.03 0.31 -0.28 -0.04 7.74 7.76 1otnA1 LYS 109 H 0.00 0.71 0.17 -0.55 8.42 8.75 1otnA1 LYS 109 HA 0.01 0.25 0.93 -0.75 4.32 4.76 1otnA1 LYS 109 HB2 0.01 -0.04 -0.11 -0.04 1.87 1.69 1otnA1 LYS 109 HB3 0.01 -0.01 0.15 -0.04 1.79 1.89 1otnA1 LYS 109 HG2 0.01 0.10 -0.15 -0.04 1.46 1.38 1otnA1 LYS 109 HG3 0.01 -0.12 -0.36 -0.04 1.46 0.94 1otnA1 LYS 109 HD2 0.01 -0.02 -0.15 -0.04 1.69 1.49 1otnA1 LYS 109 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.60 1otnA1 LYS 109 HE2 0.01 0.03 -0.07 -0.04 2.99 2.92 1otnA1 LYS 109 HE3 0.01 -0.03 -0.08 -0.04 2.99 2.85 1otnA1 LEU 110 H -0.00 0.09 -0.14 -0.55 8.37 7.78 1otnA1 LEU 110 HA -0.01 0.21 0.53 -0.75 4.35 4.32 1otnA1 LEU 110 HB2 -0.01 0.01 -0.03 -0.04 1.64 1.57 1otnA1 LEU 110 HB3 -0.02 -0.03 -0.16 -0.04 1.64 1.39 1otnA1 LEU 110 HG -0.03 -0.01 -0.07 -0.04 1.64 1.49 1otnA1 LEU 110 HD13 -0.04 0.03 -0.11 -0.04 0.93 0.77 1otnA1 LEU 110 HD23 -0.08 0.02 -0.38 -0.04 0.89 0.41 1otnA1 THR 111 H -0.01 0.00 0.24 -0.55 8.28 7.96 1otnA1 THR 111 HA 0.00 0.33 0.68 -0.75 4.39 4.65 1otnA1 THR 111 HB 0.00 -0.02 0.10 -0.04 4.32 4.37 1otnA1 THR 111 HG23 0.00 0.06 -0.12 -0.04 1.22 1.12 1otnA1 ASP 112 H -0.01 0.11 0.26 -0.55 8.40 8.21 1otnA1 ASP 112 HA -0.00 0.15 0.99 -0.75 4.63 5.01 1otnA1 ASP 112 HB2 -0.00 0.09 0.09 -0.04 2.71 2.84 1otnA1 ASP 112 HB3 -0.00 0.03 0.24 -0.04 2.70 2.93 1otnA1 ILE 113 H -0.01 0.23 0.13 -0.55 8.25 8.04 1otnA1 ILE 113 HA -0.02 0.21 0.88 -0.75 4.18 4.50 1otnA1 ILE 113 HB -0.01 0.04 0.08 -0.04 1.89 1.96 1otnA1 ILE 113 HG12 -0.01 -0.00 -0.01 -0.04 1.49 1.43 1otnA1 ILE 113 HG13 -0.01 -0.05 -0.16 -0.04 1.21 0.95 1otnA1 ILE 113 HG23 -0.01 0.01 -0.25 -0.04 0.93 0.64 1otnA1 ILE 113 HD13 -0.01 0.03 -0.14 -0.04 0.88 0.72 1otnA1 LYS 114 H -0.01 0.07 -0.12 -0.55 8.42 7.80 1otnA1 LYS 114 HA -0.01 0.06 0.42 -0.75 4.32 4.03 1otnA1 LYS 114 HB2 -0.01 -0.04 0.11 -0.04 1.87 1.89 1otnA1 LYS 114 HB3 -0.01 0.04 0.02 -0.04 1.79 1.81 1otnA1 LYS 114 HG2 -0.01 0.04 -0.09 -0.04 1.46 1.35 1otnA1 LYS 114 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 1otnA1 LYS 114 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 1otnA1 LYS 114 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.61 1otnA1 LYS 114 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1otnA1 LYS 114 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1otnA1 PRO 115 HA 0.00 0.10 0.33 -0.51 4.44 4.36 1otnA1 PRO 115 HB2 0.02 0.07 -0.18 -0.04 2.28 2.15 1otnA1 PRO 115 HB3 0.04 -0.04 -0.01 -0.04 2.02 1.98 1otnA1 PRO 115 HG2 0.01 -0.06 -0.13 -0.04 2.03 1.81 1otnA1 PRO 115 HG3 0.01 0.06 -0.03 -0.04 2.03 2.04 1otnA1 PRO 115 HD2 -0.01 0.07 -0.25 -0.04 3.68 3.45 1otnA1 PRO 115 HD3 -0.00 0.03 -0.03 -0.04 3.65 3.61 1otnA1 LEU 116 H -0.00 0.43 -0.64 -0.55 8.37 7.61 1otnA1 LEU 116 HA 0.02 0.14 0.49 -0.75 4.35 4.24 1otnA1 LEU 116 HB2 -0.00 0.10 -0.07 -0.04 1.64 1.63 1otnA1 LEU 116 HB3 0.01 0.03 -0.01 -0.04 1.64 1.62 1otnA1 LEU 116 HG -0.01 -0.10 -0.06 -0.04 1.64 1.43 1otnA1 LEU 116 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.77 1otnA1 LEU 116 HD23 0.02 0.00 -0.16 -0.04 0.89 0.72 1otnA1 THR 117 H -0.01 0.40 -0.12 -0.55 8.28 8.00 1otnA1 THR 117 HA -0.02 0.29 0.37 -0.75 4.39 4.28 1otnA1 THR 117 HB -0.02 -0.02 0.07 -0.04 4.32 4.31 1otnA1 THR 117 HG23 -0.03 -0.02 -0.11 -0.04 1.22 1.02 1otnA1 ASN 118 H -0.02 0.12 -0.31 -0.55 8.53 7.78 1otnA1 ASN 118 HA -0.02 0.24 0.94 -0.75 4.76 5.17 1otnA1 ASN 118 HB2 -0.03 0.05 0.05 -0.04 2.88 2.91 1otnA1 ASN 118 HB3 -0.03 0.01 0.20 -0.04 2.79 2.93 1otnA1 ASN 118 HD21 -0.04 -0.05 -0.04 -0.04 7.03 6.86 1otnA1 ASN 118 HD22 -0.05 0.05 -0.02 -0.04 7.74 7.69 1otnA1 LEU 119 H -0.00 0.61 -0.26 -0.55 8.37 8.17 1otnA1 LEU 119 HA 0.02 0.15 0.63 -0.75 4.35 4.40 1otnA1 LEU 119 HB2 0.02 0.03 0.19 -0.04 1.64 1.84 1otnA1 LEU 119 HB3 0.04 0.04 0.11 -0.04 1.64 1.78 1otnA1 LEU 119 HG 0.03 -0.04 -0.01 -0.04 1.64 1.58 1otnA1 LEU 119 HD13 0.07 -0.04 -0.07 -0.04 0.93 0.85 1otnA1 LEU 119 HD23 0.05 0.08 -0.14 -0.04 0.89 0.84 1otnA1 LYS 120 H 0.00 0.53 -0.07 -0.55 8.42 8.32 1otnA1 LYS 120 HA -0.01 0.07 0.30 -0.75 4.32 3.92 1otnA1 LYS 120 HB2 -0.00 0.02 0.09 -0.04 1.87 1.93 1otnA1 LYS 120 HB3 -0.01 -0.04 0.09 -0.04 1.79 1.79 1otnA1 LYS 120 HG2 -0.01 0.04 0.06 -0.04 1.46 1.51 1otnA1 LYS 120 HG3 -0.01 0.21 0.07 -0.04 1.46 1.69 1otnA1 LYS 120 HD2 -0.01 0.00 0.07 -0.04 1.69 1.71 1otnA1 LYS 120 HD3 -0.01 -0.04 0.05 -0.04 1.68 1.64 1otnA1 LYS 120 HE2 -0.02 0.00 0.06 -0.04 2.99 2.99 1otnA1 LYS 120 HE3 -0.02 0.02 0.07 -0.04 2.99 3.03 1otnA1 ASN 121 H 0.02 0.17 -0.34 -0.55 8.53 7.83 1otnA1 ASN 121 HA 0.00 0.12 0.67 -0.75 4.76 4.81 1otnA1 ASN 121 HB2 0.04 0.18 -0.08 -0.04 2.88 2.98 1otnA1 ASN 121 HB3 0.04 -0.06 0.05 -0.04 2.79 2.78 1otnA1 ASN 121 HD21 0.02 -0.11 -0.02 -0.04 7.03 6.88 1otnA1 ASN 121 HD22 0.03 0.45 0.14 -0.04 7.74 8.32 1otnA1 LEU 122 H 0.01 0.41 -0.28 -0.55 8.37 7.97 1otnA1 LEU 122 HA 0.06 -0.02 0.41 -0.75 4.35 4.05 1otnA1 LEU 122 HB2 0.01 0.29 0.12 -0.04 1.64 2.02 1otnA1 LEU 122 HB3 -0.01 -0.09 -0.02 -0.04 1.64 1.47 1otnA1 LEU 122 HG 0.02 -0.05 -0.26 -0.04 1.64 1.31 1otnA1 LEU 122 HD13 0.07 -0.02 -0.30 -0.04 0.93 0.64 1otnA1 LEU 122 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 1otnA1 GLY 123 H 0.11 0.59 0.48 -0.55 8.43 9.07 1otnA1 GLY 123 HA2 -0.29 0.30 0.88 -0.51 4.01 4.39 1otnA1 GLY 123 HA3 -0.42 0.02 0.41 -0.51 4.01 3.51 1otnA1 TRP 124 H 0.31 0.60 0.44 -0.55 7.97 8.77 1otnA1 TRP 124 HA -0.09 0.19 1.06 -0.75 4.62 5.02 1otnA1 TRP 124 HB2 -0.04 -0.05 0.27 -0.04 3.23 3.37 1otnA1 TRP 124 HB3 0.10 -0.06 0.02 -0.04 3.23 3.25 1otnA1 TRP 124 HD1 0.19 -0.05 0.00 -0.04 7.22 7.32 1otnA1 TRP 124 HE1 0.11 -0.00 -0.03 -0.04 10.20 10.24 1otnA1 TRP 124 HE3 0.02 0.15 0.01 -0.04 7.59 7.73 1otnA1 TRP 124 HZ2 0.06 0.00 -0.02 -0.04 7.44 7.44 1otnA1 TRP 124 HZ3 0.04 0.05 -0.00 -0.04 7.13 7.17 1otnA1 TRP 124 HH2 0.04 0.02 -0.00 -0.04 7.19 7.20 1otnA1 LEU 125 H -0.18 0.64 0.24 -0.55 8.37 8.52 1otnA1 LEU 125 HA -0.00 0.21 1.02 -0.75 4.35 4.82 1otnA1 LEU 125 HB2 -0.03 0.07 -0.20 -0.04 1.64 1.45 1otnA1 LEU 125 HB3 -0.09 0.01 0.14 -0.04 1.64 1.66 1otnA1 LEU 125 HG -0.03 -0.08 -0.25 -0.04 1.64 1.23 1otnA1 LEU 125 HD13 0.01 0.02 -0.07 -0.04 0.93 0.85 1otnA1 LEU 125 HD23 -0.02 0.00 -0.12 -0.04 0.89 0.71 1otnA1 PHE 126 H 0.14 0.73 0.32 -0.55 8.34 8.98 1otnA1 PHE 126 HA 0.01 0.08 1.05 -0.75 4.62 5.00 1otnA1 PHE 126 HB2 -0.01 -0.03 0.29 -0.04 3.15 3.36 1otnA1 PHE 126 HB3 0.05 -0.08 0.06 -0.04 3.06 3.05 1otnA1 PHE 126 HD2 -0.25 0.01 -0.09 -0.04 7.28 6.91 1otnA1 PHE 126 HE2 -0.06 0.02 -0.10 -0.04 7.38 7.20 1otnA1 PHE 126 HZ 0.16 0.05 -0.09 -0.04 7.32 7.40 1otnA1 LEU 127 H 0.06 0.63 0.20 -0.55 8.37 8.72 1otnA1 LEU 127 HA 0.08 0.20 0.59 -0.75 4.35 4.46 1otnA1 LEU 127 HB2 0.02 0.11 0.05 -0.04 1.64 1.78 1otnA1 LEU 127 HB3 0.03 -0.05 0.07 -0.04 1.64 1.64 1otnA1 LEU 127 HG 0.02 -0.07 -0.66 -0.04 1.64 0.89 1otnA1 LEU 127 HD13 -0.01 0.00 -0.17 -0.04 0.93 0.72 1otnA1 LEU 127 HD23 0.01 0.01 -0.13 -0.04 0.89 0.74 1otnA1 ASP 128 H 0.13 -0.04 -0.10 -0.55 8.40 7.85 1otnA1 ASP 128 HA 0.09 0.22 0.33 -0.75 4.63 4.52 1otnA1 ASP 128 HB2 0.10 -0.07 0.00 -0.04 2.71 2.70 1otnA1 ASP 128 HB3 0.13 0.09 0.01 -0.04 2.70 2.89 1otnA1 GLU 129 H 0.13 0.55 0.24 -0.55 8.60 8.98 1otnA1 GLU 129 HA 0.07 0.26 0.55 -0.75 4.29 4.42 1otnA1 GLU 129 HB2 0.02 -0.24 0.10 -0.04 2.09 1.93 1otnA1 GLU 129 HB3 -0.01 0.05 0.30 -0.04 1.99 2.30 1otnA1 GLU 129 HG2 0.00 -0.10 -0.11 -0.04 2.34 2.10 1otnA1 GLU 129 HG3 -0.05 -0.02 -0.01 -0.04 2.34 2.22 1otnA1 ASN 130 H 0.05 0.28 0.09 -0.55 8.53 8.41 1otnA1 ASN 130 HA 0.02 0.19 0.62 -0.75 4.76 4.84 1otnA1 ASN 130 HB2 0.03 0.15 -0.08 -0.04 2.88 2.95 1otnA1 ASN 130 HB3 0.01 -0.05 0.09 -0.04 2.79 2.80 1otnA1 ASN 130 HD21 0.04 0.40 -0.04 -0.04 7.03 7.39 1otnA1 ASN 130 HD22 0.04 0.26 -0.42 -0.04 7.74 7.58 1otnA1 LYS 131 H 0.01 0.67 0.12 -0.55 8.42 8.67 1otnA1 LYS 131 HA 0.02 0.27 0.88 -0.75 4.32 4.73 1otnA1 LYS 131 HB2 0.01 0.03 0.12 -0.04 1.87 1.99 1otnA1 LYS 131 HB3 0.01 -0.06 0.19 -0.04 1.79 1.89 1otnA1 LYS 131 HG2 0.02 0.06 -0.07 -0.04 1.46 1.43 1otnA1 LYS 131 HG3 0.02 -0.02 -0.44 -0.04 1.46 0.97 1otnA1 LYS 131 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 1otnA1 LYS 131 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.60 1otnA1 LYS 131 HE2 0.02 0.01 -0.06 -0.04 2.99 2.91 1otnA1 LYS 131 HE3 0.01 0.03 -0.08 -0.04 2.99 2.91 1otnA1 ILE 132 H 0.02 0.16 -0.13 -0.55 8.25 7.74 1otnA1 ILE 132 HA 0.00 0.18 0.82 -0.75 4.18 4.43 1otnA1 ILE 132 HB 0.01 0.04 -0.00 -0.04 1.89 1.90 1otnA1 ILE 132 HG12 -0.00 -0.05 -0.47 -0.04 1.49 0.93 1otnA1 ILE 132 HG13 0.01 -0.03 -0.26 -0.04 1.21 0.88 1otnA1 ILE 132 HG23 -0.00 -0.01 -0.25 -0.04 0.93 0.63 1otnA1 ILE 132 HD13 0.00 0.02 -0.17 -0.04 0.88 0.69 1otnA1 LYS 133 H 0.00 0.06 0.25 -0.55 8.42 8.18 1otnA1 LYS 133 HA 0.00 0.21 0.89 -0.75 4.32 4.66 1otnA1 LYS 133 HB2 0.00 0.00 0.06 -0.04 1.87 1.89 1otnA1 LYS 133 HB3 0.00 -0.09 0.08 -0.04 1.79 1.75 1otnA1 LYS 133 HG2 0.00 0.03 -0.23 -0.04 1.46 1.23 1otnA1 LYS 133 HG3 0.01 0.08 -0.43 -0.04 1.46 1.07 1otnA1 LYS 133 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 1otnA1 LYS 133 HD3 0.00 -0.11 0.03 -0.04 1.68 1.56 1otnA1 LYS 133 HE2 0.01 0.38 0.02 -0.04 2.99 3.36 1otnA1 LYS 133 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 1otnA1 ASP 134 H 0.00 0.10 0.18 -0.55 8.40 8.13 1otnA1 ASP 134 HA 0.00 0.12 0.72 -0.75 4.63 4.72 1otnA1 ASP 134 HB2 -0.00 0.08 0.18 -0.04 2.71 2.92 1otnA1 ASP 134 HB3 -0.00 -0.03 0.29 -0.04 2.70 2.92 1otnA1 LEU 135 H 0.00 0.29 0.14 -0.55 8.37 8.26 1otnA1 LEU 135 HA -0.00 0.19 0.52 -0.75 4.35 4.30 1otnA1 LEU 135 HB2 0.01 -0.09 -0.03 -0.04 1.64 1.49 1otnA1 LEU 135 HB3 0.00 0.07 -0.01 -0.04 1.64 1.66 1otnA1 LEU 135 HG 0.00 0.19 -0.07 -0.04 1.64 1.72 1otnA1 LEU 135 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 1otnA1 LEU 135 HD23 -0.00 0.01 -0.38 -0.04 0.89 0.48 1otnA1 SER 136 H 0.00 0.06 -0.34 -0.55 8.46 7.64 1otnA1 SER 136 HA 0.01 0.13 0.39 -0.75 4.49 4.26 1otnA1 SER 136 HB2 -0.02 0.09 0.04 -0.04 3.95 4.02 1otnA1 SER 136 HB3 0.00 -0.02 0.08 -0.04 3.93 3.95 1otnA1 SER 137 H -0.01 0.11 -0.35 -0.55 8.46 7.66 1otnA1 SER 137 HA -0.03 0.11 0.36 -0.75 4.49 4.18 1otnA1 SER 137 HB2 -0.01 0.12 -0.03 -0.04 3.95 3.99 1otnA1 SER 137 HB3 -0.01 -0.10 -0.04 -0.04 3.93 3.74 1otnA1 LEU 138 H -0.01 0.34 -0.66 -0.55 8.37 7.50 1otnA1 LEU 138 HA -0.02 0.20 0.61 -0.75 4.35 4.39 1otnA1 LEU 138 HB2 0.00 0.11 -0.09 -0.04 1.64 1.62 1otnA1 LEU 138 HB3 -0.01 0.04 -0.01 -0.04 1.64 1.62 1otnA1 LEU 138 HG -0.01 -0.13 -0.14 -0.04 1.64 1.33 1otnA1 LEU 138 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.74 1otnA1 LEU 138 HD23 -0.02 0.01 -0.20 -0.04 0.89 0.65 1otnA1 LYS 139 H -0.04 0.35 -0.18 -0.55 8.42 7.99 1otnA1 LYS 139 HA 0.01 0.06 0.23 -0.75 4.32 3.87 1otnA1 LYS 139 HB2 -0.53 -0.02 0.08 -0.04 1.87 1.37 1otnA1 LYS 139 HB3 -0.22 -0.06 0.17 -0.04 1.79 1.64 1otnA1 LYS 139 HG2 -0.10 0.16 0.09 -0.04 1.46 1.56 1otnA1 LYS 139 HG3 -0.14 0.03 -0.17 -0.04 1.46 1.15 1otnA1 LYS 139 HD2 -0.18 -0.07 0.05 -0.04 1.69 1.44 1otnA1 LYS 139 HD3 -0.13 -0.04 -0.02 -0.04 1.68 1.46 1otnA1 LYS 139 HE2 -0.24 0.03 -0.05 -0.04 2.99 2.69 1otnA1 LYS 139 HE3 -0.73 0.00 0.00 -0.04 2.99 2.23 1otnA1 ASP 140 H -0.05 0.14 -0.39 -0.55 8.40 7.55 1otnA1 ASP 140 HA -0.04 0.21 0.89 -0.75 4.63 4.93 1otnA1 ASP 140 HB2 -0.04 0.20 0.06 -0.04 2.71 2.89 1otnA1 ASP 140 HB3 -0.03 -0.03 0.19 -0.04 2.70 2.79 1otnA1 LEU 141 H -0.03 0.54 -0.29 -0.55 8.37 8.05 1otnA1 LEU 141 HA -0.03 0.15 0.62 -0.75 4.35 4.34 1otnA1 LEU 141 HB2 -0.03 0.03 0.20 -0.04 1.64 1.80 1otnA1 LEU 141 HB3 -0.03 0.00 0.10 -0.04 1.64 1.67 1otnA1 LEU 141 HG -0.02 -0.06 -0.02 -0.04 1.64 1.50 1otnA1 LEU 141 HD13 -0.02 -0.04 -0.06 -0.04 0.93 0.77 1otnA1 LEU 141 HD23 -0.01 0.08 -0.23 -0.04 0.89 0.68 1otnA1 LYS 142 H -0.03 0.42 -0.11 -0.55 8.42 8.15 1otnA1 LYS 142 HA -0.03 0.12 0.39 -0.75 4.32 4.04 1otnA1 LYS 142 HB2 -0.02 0.02 0.06 -0.04 1.87 1.88 1otnA1 LYS 142 HB3 -0.02 -0.04 0.14 -0.04 1.79 1.83 1otnA1 LYS 142 HG2 -0.02 0.07 -0.05 -0.04 1.46 1.41 1otnA1 LYS 142 HG3 -0.01 -0.07 0.05 -0.04 1.46 1.38 1otnA1 LYS 142 HD2 -0.01 -0.08 0.05 -0.04 1.69 1.62 1otnA1 LYS 142 HD3 -0.01 0.08 -0.10 -0.04 1.68 1.61 1otnA1 LYS 142 HE2 -0.01 0.07 0.16 -0.04 2.99 3.17 1otnA1 LYS 142 HE3 -0.00 -0.13 0.06 -0.04 2.99 2.88 1otnA1 LYS 143 H -0.05 0.11 -0.41 -0.55 8.42 7.52 1otnA1 LYS 143 HA -0.08 0.14 0.84 -0.75 4.32 4.46 1otnA1 LYS 143 HB2 -0.05 0.20 -0.03 -0.04 1.87 1.94 1otnA1 LYS 143 HB3 -0.08 -0.06 0.02 -0.04 1.79 1.62 1otnA1 LYS 143 HG2 -0.04 -0.04 -0.03 -0.04 1.46 1.31 1otnA1 LYS 143 HG3 -0.03 -0.08 -0.17 -0.04 1.46 1.14 1otnA1 LYS 143 HD2 -0.01 -0.10 -0.04 -0.04 1.69 1.50 1otnA1 LYS 143 HD3 -0.01 0.19 0.00 -0.04 1.68 1.81 1otnA1 LYS 143 HE2 -0.03 0.08 -0.02 -0.04 2.99 2.98 1otnA1 LYS 143 HE3 -0.02 -0.07 -0.00 -0.04 2.99 2.86 1otnA1 LEU 144 H -0.08 0.18 -0.17 -0.55 8.37 7.76 1otnA1 LEU 144 HA -0.18 0.03 0.44 -0.75 4.35 3.88 1otnA1 LEU 144 HB2 -0.07 0.02 0.06 -0.04 1.64 1.60 1otnA1 LEU 144 HB3 -0.08 0.03 0.07 -0.04 1.64 1.61 1otnA1 LEU 144 HG -0.13 -0.08 -0.38 -0.04 1.64 1.01 1otnA1 LEU 144 HD13 -0.10 -0.01 -0.36 -0.04 0.93 0.41 1otnA1 LEU 144 HD23 -0.06 -0.03 -0.11 -0.04 0.89 0.64 1otnA1 LYS 145 H -0.39 0.60 0.47 -0.55 8.42 8.54 1otnA1 LYS 145 HA -0.18 0.21 0.92 -0.75 4.32 4.52 1otnA1 LYS 145 HB2 -0.62 0.02 0.19 -0.04 1.87 1.42 1otnA1 LYS 145 HB3 -0.25 -0.12 0.11 -0.04 1.79 1.49 1otnA1 LYS 145 HG2 -0.32 0.34 0.01 -0.04 1.46 1.44 1otnA1 LYS 145 HG3 -0.29 -0.10 0.04 -0.04 1.46 1.07 1otnA1 LYS 145 HD2 -0.13 -0.05 0.02 -0.04 1.69 1.49 1otnA1 LYS 145 HD3 -0.15 0.12 -0.28 -0.04 1.68 1.34 1otnA1 LYS 145 HE2 -0.09 -0.01 -0.04 -0.04 2.99 2.81 1otnA1 LYS 145 HE3 -0.12 0.09 -0.08 -0.04 2.99 2.84 1otnA1 SER 146 H -0.34 0.49 0.38 -0.55 8.46 8.45 1otnA1 SER 146 HA -0.08 0.30 1.10 -0.75 4.49 5.07 1otnA1 SER 146 HB2 0.02 0.04 -0.00 -0.04 3.95 3.96 1otnA1 SER 146 HB3 0.01 -0.06 0.21 -0.04 3.93 4.05 1otnA1 LEU 147 H -0.07 0.57 0.30 -0.55 8.37 8.61 1otnA1 LEU 147 HA -0.21 0.29 1.04 -0.75 4.35 4.71 1otnA1 LEU 147 HB2 -0.10 0.08 -0.14 -0.04 1.64 1.45 1otnA1 LEU 147 HB3 -0.07 0.02 0.08 -0.04 1.64 1.62 1otnA1 LEU 147 HG -0.05 -0.10 -0.38 -0.04 1.64 1.07 1otnA1 LEU 147 HD13 -0.06 0.02 -0.05 -0.04 0.93 0.80 1otnA1 LEU 147 HD23 -0.04 0.00 -0.13 -0.04 0.89 0.68 1otnA1 SER 148 H -0.22 0.67 0.39 -0.55 8.46 8.76 1otnA1 SER 148 HA 0.08 0.15 1.11 -0.75 4.49 5.07 1otnA1 SER 148 HB2 -0.35 0.07 -0.06 -0.04 3.95 3.57 1otnA1 SER 148 HB3 -0.03 -0.19 0.24 -0.04 3.93 3.91 1otnA1 LEU 149 H 0.05 0.80 0.24 -0.55 8.37 8.91 1otnA1 LEU 149 HA 0.04 0.16 0.51 -0.75 4.35 4.30 1otnA1 LEU 149 HB2 0.00 0.01 -0.05 -0.04 1.64 1.57 1otnA1 LEU 149 HB3 0.01 -0.02 0.13 -0.04 1.64 1.72 1otnA1 LEU 149 HG -0.01 0.04 -0.37 -0.04 1.64 1.26 1otnA1 LEU 149 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.71 1otnA1 LEU 149 HD23 0.01 0.03 -0.07 -0.04 0.89 0.82 1otnA1 GLU 150 H 0.08 -0.02 -0.03 -0.55 8.60 8.08 1otnA1 GLU 150 HA -0.02 0.28 0.40 -0.75 4.29 4.20 1otnA1 GLU 150 HB2 0.13 -0.08 0.02 -0.04 2.09 2.11 1otnA1 GLU 150 HB3 -0.04 0.18 0.01 -0.04 1.99 2.10 1otnA1 GLU 150 HG2 0.08 -0.06 -0.37 -0.04 2.34 1.95 1otnA1 GLU 150 HG3 0.11 -0.05 -0.00 -0.04 2.34 2.36 1otnA1 HIS 151 H -0.20 0.56 0.26 -0.55 8.41 8.48 1otnA1 HIS 151 HA 0.01 0.29 0.58 -0.75 4.63 4.75 1otnA1 HIS 151 HB2 0.02 -0.13 0.01 -0.04 3.26 3.12 1otnA1 HIS 151 HB3 0.02 0.03 0.33 -0.04 3.20 3.54 1otnA1 HIS 151 HD2 0.01 0.04 0.12 -0.04 6.97 7.10 1otnA1 HIS 151 HE1 0.02 -0.03 -0.04 -0.04 7.75 7.66 1otnA1 ASN 152 H 0.02 0.06 0.04 -0.55 8.53 8.11 1otnA1 ASN 152 HA 0.05 0.60 1.01 -0.75 4.76 5.66 1otnA1 ASN 152 HB2 0.02 0.11 -0.05 -0.04 2.88 2.92 1otnA1 ASN 152 HB3 0.02 0.12 0.04 -0.04 2.79 2.92 1otnA1 ASN 152 HD21 0.05 0.56 -0.03 -0.04 7.03 7.57 1otnA1 ASN 152 HD22 0.05 0.04 -0.68 -0.04 7.74 7.11 1otnA1 GLY 153 H 0.02 0.09 0.14 -0.55 8.43 8.14 1otnA1 GLY 153 HA2 0.01 0.03 0.30 -0.51 4.01 3.84 1otnA1 GLY 153 HA3 0.02 0.12 0.41 -0.51 4.01 4.04 1otnA1 ILE 154 H -0.00 -0.00 -0.10 -0.55 8.25 7.59 1otnA1 ILE 154 HA -0.00 0.14 0.59 -0.75 4.18 4.15 1otnA1 ILE 154 HB -0.01 -0.02 0.03 -0.04 1.89 1.85 1otnA1 ILE 154 HG12 0.00 0.02 0.08 -0.04 1.49 1.54 1otnA1 ILE 154 HG13 0.01 -0.01 -0.17 -0.04 1.21 1.00 1otnA1 ILE 154 HG23 -0.01 -0.02 -0.31 -0.04 0.93 0.56 1otnA1 ILE 154 HD13 0.00 0.03 -0.03 -0.04 0.88 0.84 1otnA1 SER 155 H -0.00 0.00 0.21 -0.55 8.46 8.12 1otnA1 SER 155 HA -0.01 0.13 0.45 -0.75 4.49 4.30 1otnA1 SER 155 HB2 -0.00 0.02 0.11 -0.04 3.95 4.03 1otnA1 SER 155 HB3 -0.00 0.09 -0.08 -0.04 3.93 3.89 1otnA1 ASP 156 H -0.01 0.06 0.22 -0.55 8.40 8.13 1otnA1 ASP 156 HA -0.01 0.15 0.99 -0.75 4.63 5.01 1otnA1 ASP 156 HB2 -0.00 0.07 0.10 -0.04 2.71 2.84 1otnA1 ASP 156 HB3 -0.00 0.06 0.24 -0.04 2.70 2.95 1otnA1 ILE 157 H -0.02 0.23 0.16 -0.55 8.25 8.08 1otnA1 ILE 157 HA -0.01 0.26 0.91 -0.75 4.18 4.58 1otnA1 ILE 157 HB -0.02 0.03 0.10 -0.04 1.89 1.96 1otnA1 ILE 157 HG12 -0.02 0.07 0.03 -0.04 1.49 1.53 1otnA1 ILE 157 HG13 -0.03 -0.07 -0.17 -0.04 1.21 0.90 1otnA1 ILE 157 HG23 -0.02 0.02 -0.27 -0.04 0.93 0.63 1otnA1 ILE 157 HD13 -0.03 0.01 -0.06 -0.04 0.88 0.76 1otnA1 ASN 158 H -0.01 0.13 -0.05 -0.55 8.53 8.05 1otnA1 ASN 158 HA -0.04 0.08 0.40 -0.75 4.76 4.44 1otnA1 ASN 158 HB2 -0.01 0.01 0.05 -0.04 2.88 2.89 1otnA1 ASN 158 HB3 -0.03 0.10 0.04 -0.04 2.79 2.86 1otnA1 ASN 158 HD21 -0.01 0.03 0.05 -0.04 7.03 7.05 1otnA1 ASN 158 HD22 -0.01 0.03 0.05 -0.04 7.74 7.77 1otnA1 GLY 159 H -0.00 0.06 -0.46 -0.55 8.43 7.48 1otnA1 GLY 159 HA2 0.06 0.11 0.31 -0.51 4.01 3.98 1otnA1 GLY 159 HA3 0.04 -0.01 0.13 -0.51 4.01 3.67 1otnA1 LEU 160 H -0.02 0.45 -0.52 -0.55 8.37 7.73 1otnA1 LEU 160 HA -0.01 0.12 0.29 -0.75 4.35 4.00 1otnA1 LEU 160 HB2 -0.04 0.05 -0.06 -0.04 1.64 1.55 1otnA1 LEU 160 HB3 -0.04 0.05 -0.02 -0.04 1.64 1.60 1otnA1 LEU 160 HG -0.02 -0.07 -0.01 -0.04 1.64 1.50 1otnA1 LEU 160 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1otnA1 LEU 160 HD23 -0.02 0.01 -0.14 -0.04 0.89 0.70 1otnA1 VAL 161 H -0.12 0.34 -0.51 -0.55 8.24 7.40 1otnA1 VAL 161 HA -0.11 0.09 0.28 -0.75 4.13 3.63 1otnA1 VAL 161 HB -0.15 -0.05 0.10 -0.04 2.12 1.97 1otnA1 VAL 161 HG13 -0.57 0.02 -0.08 -0.04 0.97 0.30 1otnA1 VAL 161 HG23 -0.15 0.00 0.01 -0.04 0.95 0.77 1otnA1 HIS 162 H -0.13 0.24 -0.42 -0.55 8.41 7.55 1otnA1 HIS 162 HA -0.02 0.09 0.48 -0.75 4.63 4.43 1otnA1 HIS 162 HB2 -0.02 0.02 0.01 -0.04 3.26 3.23 1otnA1 HIS 162 HB3 -0.02 0.21 0.22 -0.04 3.20 3.57 1otnA1 HIS 162 HD2 -0.02 0.07 0.07 -0.04 6.97 7.05 1otnA1 HIS 162 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.64 1otnA1 LEU 163 H -0.02 0.40 -0.68 -0.55 8.37 7.53 1otnA1 LEU 163 HA -0.01 0.25 0.84 -0.75 4.35 4.68 1otnA1 LEU 163 HB2 -0.03 0.03 0.09 -0.04 1.64 1.69 1otnA1 LEU 163 HB3 -0.04 -0.01 0.09 -0.04 1.64 1.63 1otnA1 LEU 163 HG 0.02 -0.11 -0.36 -0.04 1.64 1.14 1otnA1 LEU 163 HD13 -0.03 -0.04 -0.12 -0.04 0.93 0.70 1otnA1 LEU 163 HD23 -0.02 0.11 -0.13 -0.04 0.89 0.81 1otnA1 PRO 164 HA -0.04 0.08 0.41 -0.51 4.44 4.38 1otnA1 PRO 164 HB2 -0.03 -0.01 0.05 -0.04 2.28 2.25 1otnA1 PRO 164 HB3 -0.03 0.06 0.13 -0.04 2.02 2.13 1otnA1 PRO 164 HG2 -0.02 0.02 -0.01 -0.04 2.03 1.99 1otnA1 PRO 164 HG3 -0.01 -0.00 0.02 -0.04 2.03 2.00 1otnA1 PRO 164 HD2 -0.00 0.31 -0.20 -0.04 3.68 3.75 1otnA1 PRO 164 HD3 -0.01 0.19 -0.22 -0.04 3.65 3.57 1otnA1 GLN 165 H -0.04 0.12 -0.42 -0.55 8.47 7.58 1otnA1 GLN 165 HA -0.04 0.09 0.56 -0.75 4.36 4.22 1otnA1 GLN 165 HB2 -0.05 -0.04 0.06 -0.04 2.15 2.07 1otnA1 GLN 165 HB3 -0.04 -0.06 0.02 -0.04 2.02 1.91 1otnA1 GLN 165 HG2 -0.08 0.16 -0.43 -0.04 2.40 2.01 1otnA1 GLN 165 HG3 -0.07 0.13 -0.20 -0.04 2.39 2.21 1otnA1 GLN 165 HE21 -0.04 -0.01 0.01 -0.04 6.97 6.89 1otnA1 GLN 165 HE22 -0.07 0.30 -0.08 -0.04 7.69 7.80 1otnA1 LEU 166 H -0.06 0.28 -0.33 -0.55 8.37 7.72 1otnA1 LEU 166 HA -0.09 0.07 0.35 -0.75 4.35 3.92 1otnA1 LEU 166 HB2 -0.06 0.20 0.08 -0.04 1.64 1.83 1otnA1 LEU 166 HB3 -0.06 -0.08 -0.07 -0.04 1.64 1.38 1otnA1 LEU 166 HG -0.08 0.01 -0.21 -0.04 1.64 1.32 1otnA1 LEU 166 HD13 -0.10 -0.02 -0.32 -0.04 0.93 0.45 1otnA1 LEU 166 HD23 -0.06 -0.04 -0.09 -0.04 0.89 0.66 1otnA1 GLU 167 H -0.09 0.60 0.44 -0.55 8.60 9.01 1otnA1 GLU 167 HA -0.04 0.30 0.82 -0.75 4.29 4.62 1otnA1 GLU 167 HB2 -0.07 0.01 0.21 -0.04 2.09 2.21 1otnA1 GLU 167 HB3 -0.02 -0.14 0.10 -0.04 1.99 1.89 1otnA1 GLU 167 HG2 -0.03 0.09 0.08 -0.04 2.34 2.43 1otnA1 GLU 167 HG3 -0.06 0.27 -0.08 -0.04 2.34 2.44 1otnA1 SER 168 H -0.06 0.57 0.45 -0.55 8.46 8.88 1otnA1 SER 168 HA -0.10 0.31 1.07 -0.75 4.49 5.01 1otnA1 SER 168 HB2 0.06 -0.06 0.07 -0.04 3.95 3.99 1otnA1 SER 168 HB3 0.08 0.04 0.00 -0.04 3.93 4.01 1otnA1 LEU 169 H -0.33 0.60 0.33 -0.55 8.37 8.43 1otnA1 LEU 169 HA -0.08 0.29 0.98 -0.75 4.35 4.78 1otnA1 LEU 169 HB2 -0.09 0.11 -0.17 -0.04 1.64 1.44 1otnA1 LEU 169 HB3 -0.13 -0.02 0.11 -0.04 1.64 1.56 1otnA1 LEU 169 HG -0.07 -0.11 -0.30 -0.04 1.64 1.12 1otnA1 LEU 169 HD13 -0.04 0.03 -0.06 -0.04 0.93 0.81 1otnA1 LEU 169 HD23 -0.06 0.01 -0.11 -0.04 0.89 0.69 1otnA1 TYR 170 H 0.11 0.63 0.37 -0.55 8.29 8.85 1otnA1 TYR 170 HA -0.01 0.11 1.13 -0.75 4.56 5.03 1otnA1 TYR 170 HB2 -0.01 -0.10 0.28 -0.04 3.06 3.19 1otnA1 TYR 170 HB3 -0.00 -0.05 0.10 -0.04 2.98 2.99 1otnA1 TYR 170 HD2 -0.06 0.04 -0.09 -0.04 7.15 7.01 1otnA1 TYR 170 HE2 0.01 0.03 -0.12 -0.04 6.85 6.72 1otnA1 LEU 171 H 0.01 0.75 0.26 -0.55 8.37 8.84 1otnA1 LEU 171 HA 0.01 0.13 0.64 -0.75 4.35 4.38 1otnA1 LEU 171 HB2 -0.03 0.11 0.04 -0.04 1.64 1.72 1otnA1 LEU 171 HB3 -0.02 -0.05 0.10 -0.04 1.64 1.63 1otnA1 LEU 171 HG -0.02 -0.06 -0.53 -0.04 1.64 0.99 1otnA1 LEU 171 HD13 -0.03 0.00 -0.14 -0.04 0.93 0.72 1otnA1 LEU 171 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.75 1otnA1 GLY 172 H 0.03 -0.04 -0.09 -0.55 8.43 7.78 1otnA1 GLY 172 HA2 -0.05 0.29 0.25 -0.51 4.01 3.98 1otnA1 GLY 172 HA3 -0.04 -0.06 0.24 -0.51 4.01 3.63 1otnA1 ASN 173 H -0.11 0.69 0.31 -0.55 8.53 8.87 1otnA1 ASN 173 HA -0.15 0.37 0.62 -0.75 4.76 4.85 1otnA1 ASN 173 HB2 -1.05 -0.05 -0.01 -0.04 2.88 1.73 1otnA1 ASN 173 HB3 -0.64 -0.00 0.30 -0.04 2.79 2.40 1otnA1 ASN 173 HD21 0.07 -0.02 0.02 -0.04 7.03 7.06 1otnA1 ASN 173 HD22 0.05 0.03 0.08 -0.04 7.74 7.86 1otnA1 ASN 174 H -0.08 0.28 0.12 -0.55 8.53 8.31 1otnA1 ASN 174 HA -0.04 -0.02 0.85 -0.75 4.76 4.80 1otnA1 ASN 174 HB2 -0.05 0.14 0.06 -0.04 2.88 2.99 1otnA1 ASN 174 HB3 -0.03 0.15 0.29 -0.04 2.79 3.16 1otnA1 ASN 174 HD21 -0.02 0.34 0.01 -0.04 7.03 7.31 1otnA1 ASN 174 HD22 -0.04 0.40 -0.16 -0.04 7.74 7.90 1otnA1 LYS 175 H -0.02 0.81 0.18 -0.55 8.42 8.84 1otnA1 LYS 175 HA -0.03 0.22 0.86 -0.75 4.32 4.62 1otnA1 LYS 175 HB2 -0.01 -0.00 -0.09 -0.04 1.87 1.73 1otnA1 LYS 175 HB3 -0.00 -0.02 0.12 -0.04 1.79 1.85 1otnA1 LYS 175 HG2 -0.00 0.14 -0.19 -0.04 1.46 1.36 1otnA1 LYS 175 HG3 -0.00 -0.11 -0.33 -0.04 1.46 0.97 1otnA1 LYS 175 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 1otnA1 LYS 175 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 1otnA1 LYS 175 HE2 0.01 0.05 -0.09 -0.04 2.99 2.92 1otnA1 LYS 175 HE3 0.00 -0.05 -0.09 -0.04 2.99 2.82 1otnA1 ILE 176 H -0.04 0.11 -0.05 -0.55 8.25 7.72 1otnA1 ILE 176 HA -0.02 0.17 0.71 -0.75 4.18 4.29 1otnA1 ILE 176 HB -0.04 -0.01 0.01 -0.04 1.89 1.81 1otnA1 ILE 176 HG12 -0.02 -0.01 -0.24 -0.04 1.49 1.17 1otnA1 ILE 176 HG13 -0.03 -0.00 -0.04 -0.04 1.21 1.10 1otnA1 ILE 176 HG23 -0.03 0.00 -0.24 -0.04 0.93 0.63 1otnA1 ILE 176 HD13 -0.03 0.03 -0.08 -0.04 0.88 0.75 1otnA1 THR 177 H -0.02 0.03 0.25 -0.55 8.28 8.00 1otnA1 THR 177 HA -0.02 0.22 0.57 -0.75 4.39 4.40 1otnA1 THR 177 HB 0.01 -0.02 0.08 -0.04 4.32 4.35 1otnA1 THR 177 HG23 0.01 0.10 -0.10 -0.04 1.22 1.18 1otnA1 ASP 178 H -0.01 0.08 0.24 -0.55 8.40 8.16 1otnA1 ASP 178 HA -0.01 0.15 0.87 -0.75 4.63 4.88 1otnA1 ASP 178 HB2 -0.01 0.08 0.13 -0.04 2.71 2.88 1otnA1 ASP 178 HB3 -0.01 0.01 0.25 -0.04 2.70 2.90 1otnA1 ILE 179 H -0.02 0.27 0.15 -0.55 8.25 8.10 1otnA1 ILE 179 HA -0.03 0.20 0.86 -0.75 4.18 4.46 1otnA1 ILE 179 HB -0.03 0.01 0.09 -0.04 1.89 1.92 1otnA1 ILE 179 HG12 -0.02 0.06 0.05 -0.04 1.49 1.53 1otnA1 ILE 179 HG13 -0.02 -0.04 -0.13 -0.04 1.21 0.98 1otnA1 ILE 179 HG23 -0.03 0.01 -0.27 -0.04 0.93 0.61 1otnA1 ILE 179 HD13 -0.03 0.02 -0.04 -0.04 0.88 0.78 1otnA1 THR 180 H -0.02 0.09 -0.13 -0.55 8.28 7.67 1otnA1 THR 180 HA -0.02 0.08 0.34 -0.75 4.39 4.04 1otnA1 THR 180 HB -0.02 -0.04 0.05 -0.04 4.32 4.26 1otnA1 THR 180 HG23 -0.02 0.03 -0.10 -0.04 1.22 1.09 1otnA1 VAL 181 H -0.03 0.03 -0.30 -0.55 8.24 7.39 1otnA1 VAL 181 HA -0.04 0.10 0.29 -0.75 4.13 3.72 1otnA1 VAL 181 HB -0.04 -0.09 0.00 -0.04 2.12 1.95 1otnA1 VAL 181 HG13 -0.04 0.05 -0.28 -0.04 0.97 0.67 1otnA1 VAL 181 HG23 -0.06 0.03 -0.10 -0.04 0.95 0.77 1otnA1 LEU 182 H -0.03 0.32 -0.46 -0.55 8.37 7.65 1otnA1 LEU 182 HA -0.04 0.06 0.24 -0.75 4.35 3.85 1otnA1 LEU 182 HB2 -0.03 0.10 -0.08 -0.04 1.64 1.59 1otnA1 LEU 182 HB3 -0.04 0.05 -0.04 -0.04 1.64 1.57 1otnA1 LEU 182 HG -0.04 -0.11 -0.03 -0.04 1.64 1.42 1otnA1 LEU 182 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.75 1otnA1 LEU 182 HD23 -0.04 0.01 -0.13 -0.04 0.89 0.68 1otnA1 SER 183 H -0.03 0.37 -0.37 -0.55 8.46 7.88 1otnA1 SER 183 HA -0.03 0.18 0.40 -0.75 4.49 4.28 1otnA1 SER 183 HB2 -0.02 -0.05 0.08 -0.04 3.95 3.92 1otnA1 SER 183 HB3 -0.03 -0.05 0.17 -0.04 3.93 3.98 1otnA1 ARG 184 H -0.04 0.44 -0.30 -0.55 8.46 8.00 1otnA1 ARG 184 HA -0.03 0.08 0.57 -0.75 4.34 4.21 1otnA1 ARG 184 HB2 -0.06 0.11 0.06 -0.04 1.90 1.98 1otnA1 ARG 184 HB3 -0.05 0.03 0.12 -0.04 1.80 1.85 1otnA1 ARG 184 HG2 -0.04 -0.06 0.01 -0.04 1.67 1.53 1otnA1 ARG 184 HG3 -0.06 -0.06 0.04 -0.04 1.67 1.55 1otnA1 ARG 184 HD2 -0.03 0.06 -0.05 -0.04 3.22 3.15 1otnA1 ARG 184 HD3 -0.04 -0.07 -0.03 -0.04 3.22 3.04 1otnA1 LEU 185 H -0.04 0.34 -0.43 -0.55 8.37 7.69 1otnA1 LEU 185 HA -0.04 0.22 0.73 -0.75 4.35 4.50 1otnA1 LEU 185 HB2 -0.04 0.03 0.13 -0.04 1.64 1.71 1otnA1 LEU 185 HB3 -0.05 -0.02 0.13 -0.04 1.64 1.66 1otnA1 LEU 185 HG -0.05 0.23 -0.09 -0.04 1.64 1.70 1otnA1 LEU 185 HD13 -0.05 0.04 -0.41 -0.04 0.93 0.48 1otnA1 LEU 185 HD23 -0.05 -0.05 -0.11 -0.04 0.89 0.64 1otnA1 THR 186 H -0.03 0.38 -0.31 -0.55 8.28 7.77 1otnA1 THR 186 HA -0.03 0.03 0.30 -0.75 4.39 3.94 1otnA1 THR 186 HB -0.02 -0.05 0.14 -0.04 4.32 4.35 1otnA1 THR 186 HG23 -0.02 0.01 -0.00 -0.04 1.22 1.16 1otnA1 LYS 187 H -0.03 0.20 -0.42 -0.55 8.42 7.61 1otnA1 LYS 187 HA -0.02 0.06 0.68 -0.75 4.32 4.28 1otnA1 LYS 187 HB2 -0.04 0.24 -0.17 -0.04 1.87 1.86 1otnA1 LYS 187 HB3 -0.03 -0.06 0.05 -0.04 1.79 1.70 1otnA1 LYS 187 HG2 -0.03 -0.03 -0.01 -0.04 1.46 1.35 1otnA1 LYS 187 HG3 -0.03 -0.01 0.04 -0.04 1.46 1.41 1otnA1 LYS 187 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.62 1otnA1 LYS 187 HD3 -0.02 0.01 -0.09 -0.04 1.68 1.53 1otnA1 LYS 187 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.85 1otnA1 LYS 187 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 1otnA1 LEU 188 H -0.04 0.32 -0.23 -0.55 8.37 7.87 1otnA1 LEU 188 HA -0.04 0.10 0.46 -0.75 4.35 4.12 1otnA1 LEU 188 HB2 -0.04 0.03 0.03 -0.04 1.64 1.61 1otnA1 LEU 188 HB3 -0.05 -0.16 -0.19 -0.04 1.64 1.20 1otnA1 LEU 188 HG -0.05 0.16 0.00 -0.04 1.64 1.72 1otnA1 LEU 188 HD13 -0.06 -0.05 -0.07 -0.04 0.93 0.72 1otnA1 LEU 188 HD23 -0.07 0.00 -0.43 -0.04 0.89 0.35 1otnA1 ASP 189 H -0.03 0.60 0.46 -0.55 8.40 8.88 1otnA1 ASP 189 HA -0.02 0.33 0.68 -0.75 4.63 4.86 1otnA1 ASP 189 HB2 0.01 -0.06 0.22 -0.04 2.71 2.84 1otnA1 ASP 189 HB3 -0.00 0.10 0.04 -0.04 2.70 2.80 1otnA1 THR 190 H -0.04 0.36 0.34 -0.55 8.28 8.40 1otnA1 THR 190 HA 0.00 0.20 1.05 -0.75 4.39 4.90 1otnA1 THR 190 HB -0.01 -0.03 0.26 -0.04 4.32 4.50 1otnA1 THR 190 HG23 0.04 -0.03 -0.07 -0.04 1.22 1.12 1otnA1 LEU 191 H -0.01 0.80 0.37 -0.55 8.37 8.98 1otnA1 LEU 191 HA -0.19 0.26 1.06 -0.75 4.35 4.72 1otnA1 LEU 191 HB2 -0.07 0.08 -0.17 -0.04 1.64 1.44 1otnA1 LEU 191 HB3 -0.05 -0.00 0.06 -0.04 1.64 1.61 1otnA1 LEU 191 HG -0.04 -0.11 -0.36 -0.04 1.64 1.09 1otnA1 LEU 191 HD13 -0.08 0.03 -0.05 -0.04 0.93 0.79 1otnA1 LEU 191 HD23 -0.05 0.01 -0.13 -0.04 0.89 0.68 1otnA1 SER 192 H -0.18 0.68 0.40 -0.55 8.46 8.82 1otnA1 SER 192 HA 0.15 0.11 1.17 -0.75 4.49 5.16 1otnA1 SER 192 HB2 -0.04 0.08 0.02 -0.04 3.95 3.96 1otnA1 SER 192 HB3 0.01 -0.10 0.31 -0.04 3.93 4.10 1otnA1 LEU 193 H 0.03 0.83 0.29 -0.55 8.37 8.98 1otnA1 LEU 193 HA -0.03 0.13 0.62 -0.75 4.35 4.33 1otnA1 LEU 193 HB2 -0.03 0.07 -0.01 -0.04 1.64 1.62 1otnA1 LEU 193 HB3 -0.04 -0.04 0.07 -0.04 1.64 1.59 1otnA1 LEU 193 HG -0.04 -0.04 -0.47 -0.04 1.64 1.05 1otnA1 LEU 193 HD13 -0.04 0.00 -0.15 -0.04 0.93 0.71 1otnA1 LEU 193 HD23 -0.04 0.00 -0.09 -0.04 0.89 0.72 1otnA1 GLU 194 H 0.01 -0.05 -0.04 -0.55 8.60 7.97 1otnA1 GLU 194 HA -0.06 0.28 0.24 -0.75 4.29 3.99 1otnA1 GLU 194 HB2 -0.05 0.09 -0.05 -0.04 2.09 2.04 1otnA1 GLU 194 HB3 0.00 -0.15 -0.08 -0.04 1.99 1.72 1otnA1 GLU 194 HG2 -0.00 -0.11 0.02 -0.04 2.34 2.21 1otnA1 GLU 194 HG3 -0.03 -0.03 -0.11 -0.04 2.34 2.13 1otnA1 ASP 195 H -0.07 0.61 0.25 -0.55 8.40 8.64 1otnA1 ASP 195 HA -0.06 0.29 0.59 -0.75 4.63 4.70 1otnA1 ASP 195 HB2 -0.03 -0.10 -0.16 -0.04 2.71 2.39 1otnA1 ASP 195 HB3 -0.08 -0.18 0.40 -0.04 2.70 2.80 1otnA1 ASN 196 H -0.11 0.23 0.12 -0.55 8.53 8.23 1otnA1 ASN 196 HA -0.07 0.29 0.75 -0.75 4.76 4.97 1otnA1 ASN 196 HB2 -0.08 0.16 0.02 -0.04 2.88 2.94 1otnA1 ASN 196 HB3 -0.08 -0.06 0.23 -0.04 2.79 2.85 1otnA1 ASN 196 HD21 -0.05 0.35 -0.11 -0.04 7.03 7.17 1otnA1 ASN 196 HD22 -0.06 0.31 -0.46 -0.04 7.74 7.49 1otnA1 GLN 197 H -0.10 0.59 0.17 -0.55 8.47 8.59 1otnA1 GLN 197 HA -0.51 0.19 0.81 -0.75 4.36 4.09 1otnA1 GLN 197 HB2 -0.03 0.01 -0.08 -0.04 2.15 2.01 1otnA1 GLN 197 HB3 0.03 -0.04 0.16 -0.04 2.02 2.12 1otnA1 GLN 197 HG2 -0.03 0.09 -0.08 -0.04 2.40 2.34 1otnA1 GLN 197 HG3 -0.06 -0.05 -0.49 -0.04 2.39 1.76 1otnA1 GLN 197 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.89 1otnA1 GLN 197 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.63 1otnA1 ILE 198 H -0.15 0.09 0.01 -0.55 8.25 7.66 1otnA1 ILE 198 HA -0.03 0.17 0.72 -0.75 4.18 4.29 1otnA1 ILE 198 HB -0.06 -0.01 -0.03 -0.04 1.89 1.75 1otnA1 ILE 198 HG12 -0.04 -0.01 -0.29 -0.04 1.49 1.11 1otnA1 ILE 198 HG13 -0.07 -0.04 -0.02 -0.04 1.21 1.04 1otnA1 ILE 198 HG23 -0.03 0.00 -0.24 -0.04 0.93 0.63 1otnA1 ILE 198 HD13 -0.05 0.02 -0.11 -0.04 0.88 0.70 1otnA1 SER 199 H 0.01 0.03 0.25 -0.55 8.46 8.20 1otnA1 SER 199 HA 0.05 0.34 0.66 -0.75 4.49 4.79 1otnA1 SER 199 HB2 0.03 -0.08 0.16 -0.04 3.95 4.02 1otnA1 SER 199 HB3 0.04 -0.02 0.09 -0.04 3.93 4.00 1otnA1 ASP 200 H 0.00 0.08 0.23 -0.55 8.40 8.16 1otnA1 ASP 200 HA -0.00 0.14 0.92 -0.75 4.63 4.93 1otnA1 ASP 200 HB2 -0.00 0.08 0.10 -0.04 2.71 2.84 1otnA1 ASP 200 HB3 -0.00 0.01 0.24 -0.04 2.70 2.91 1otnA1 ILE 201 H -0.01 0.23 0.15 -0.55 8.25 8.06 1otnA1 ILE 201 HA -0.02 0.24 0.86 -0.75 4.18 4.51 1otnA1 ILE 201 HB -0.03 0.03 0.05 -0.04 1.89 1.90 1otnA1 ILE 201 HG12 -0.01 0.06 0.03 -0.04 1.49 1.53 1otnA1 ILE 201 HG13 -0.02 -0.09 -0.23 -0.04 1.21 0.83 1otnA1 ILE 201 HG23 -0.03 0.02 -0.27 -0.04 0.93 0.62 1otnA1 ILE 201 HD13 -0.02 0.02 -0.09 -0.04 0.88 0.75 1otnA1 VAL 202 H -0.01 0.05 -0.09 -0.55 8.24 7.64 1otnA1 VAL 202 HA -0.01 0.04 0.39 -0.75 4.13 3.79 1otnA1 VAL 202 HB -0.01 0.03 0.03 -0.04 2.12 2.12 1otnA1 VAL 202 HG13 -0.01 0.03 -0.08 -0.04 0.97 0.86 1otnA1 VAL 202 HG23 -0.01 -0.01 0.05 -0.04 0.95 0.94 1otnA1 PRO 203 HA -0.02 0.10 0.36 -0.51 4.44 4.37 1otnA1 PRO 203 HB2 -0.03 0.08 -0.19 -0.04 2.28 2.10 1otnA1 PRO 203 HB3 -0.02 0.11 0.04 -0.04 2.02 2.11 1otnA1 PRO 203 HG2 -0.02 -0.09 -0.23 -0.04 2.03 1.65 1otnA1 PRO 203 HG3 -0.02 0.05 -0.05 -0.04 2.03 1.96 1otnA1 PRO 203 HD2 -0.02 0.11 -0.35 -0.04 3.68 3.37 1otnA1 PRO 203 HD3 -0.01 -0.02 -0.10 -0.04 3.65 3.48 1otnA1 LEU 204 H -0.02 0.49 -0.60 -0.55 8.37 7.68 1otnA1 LEU 204 HA -0.03 0.16 0.47 -0.75 4.35 4.20 1otnA1 LEU 204 HB2 -0.03 0.10 -0.07 -0.04 1.64 1.60 1otnA1 LEU 204 HB3 -0.03 0.02 -0.02 -0.04 1.64 1.57 1otnA1 LEU 204 HG -0.03 -0.09 -0.09 -0.04 1.64 1.39 1otnA1 LEU 204 HD13 -0.03 -0.01 -0.11 -0.04 0.93 0.73 1otnA1 LEU 204 HD23 -0.03 0.01 -0.20 -0.04 0.89 0.62 1otnA1 ALA 205 H -0.02 0.43 -0.22 -0.55 8.40 8.05 1otnA1 ALA 205 HA -0.02 0.27 0.39 -0.75 4.34 4.23 1otnA1 ALA 205 HB3 -0.02 -0.05 0.12 -0.04 1.41 1.42 1otnA1 GLY 206 H -0.02 0.14 -0.31 -0.55 8.43 7.69 1otnA1 GLY 206 HA2 -0.02 0.13 0.57 -0.51 4.01 4.18 1otnA1 GLY 206 HA3 -0.02 0.00 0.29 -0.51 4.01 3.78 1otnA1 LEU 207 H -0.02 0.49 -0.46 -0.55 8.37 7.82 1otnA1 LEU 207 HA -0.02 0.16 0.67 -0.75 4.35 4.41 1otnA1 LEU 207 HB2 -0.03 0.02 0.17 -0.04 1.64 1.75 1otnA1 LEU 207 HB3 -0.03 0.06 0.07 -0.04 1.64 1.70 1otnA1 LEU 207 HG -0.03 -0.07 -0.03 -0.04 1.64 1.47 1otnA1 LEU 207 HD13 -0.04 -0.00 -0.10 -0.04 0.93 0.75 1otnA1 LEU 207 HD23 -0.03 0.03 -0.31 -0.04 0.89 0.54 1otnA1 THR 208 H -0.02 0.43 -0.10 -0.55 8.28 8.05 1otnA1 THR 208 HA -0.02 0.02 0.27 -0.75 4.39 3.92 1otnA1 THR 208 HB -0.01 -0.05 0.09 -0.04 4.32 4.32 1otnA1 THR 208 HG23 -0.01 0.05 0.04 -0.04 1.22 1.25 1otnA1 LYS 209 H -0.02 0.17 -0.33 -0.55 8.42 7.69 1otnA1 LYS 209 HA -0.01 0.05 0.55 -0.75 4.32 4.15 1otnA1 LYS 209 HB2 -0.02 0.25 -0.15 -0.04 1.87 1.91 1otnA1 LYS 209 HB3 -0.01 -0.07 0.01 -0.04 1.79 1.68 1otnA1 LYS 209 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.41 1otnA1 LYS 209 HG3 -0.01 0.03 0.02 -0.04 1.46 1.46 1otnA1 LYS 209 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.63 1otnA1 LYS 209 HD3 -0.01 -0.00 -0.15 -0.04 1.68 1.48 1otnA1 LYS 209 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1otnA1 LYS 209 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1otnA1 LEU 210 H -0.02 0.40 -0.29 -0.55 8.37 7.91 1otnA1 LEU 210 HA -0.03 -0.06 0.32 -0.75 4.35 3.83 1otnA1 LEU 210 HB2 -0.03 0.06 0.03 -0.04 1.64 1.65 1otnA1 LEU 210 HB3 -0.04 -0.14 -0.23 -0.04 1.64 1.19 1otnA1 LEU 210 HG -0.03 0.17 0.01 -0.04 1.64 1.75 1otnA1 LEU 210 HD13 -0.04 -0.04 -0.09 -0.04 0.93 0.73 1otnA1 LEU 210 HD23 -0.04 -0.01 -0.36 -0.04 0.89 0.44 1otnA1 GLN 211 H -0.02 0.52 0.43 -0.55 8.47 8.86 1otnA1 GLN 211 HA -0.02 0.35 0.85 -0.75 4.36 4.79 1otnA1 GLN 211 HB2 0.01 0.05 0.26 -0.04 2.15 2.44 1otnA1 GLN 211 HB3 0.01 -0.14 0.17 -0.04 2.02 2.01 1otnA1 GLN 211 HG2 -0.00 0.18 0.04 -0.04 2.40 2.58 1otnA1 GLN 211 HG3 0.00 0.27 0.02 -0.04 2.39 2.64 1otnA1 GLN 211 HE21 0.02 -0.08 0.04 -0.04 6.97 6.91 1otnA1 GLN 211 HE22 0.01 0.13 0.08 -0.04 7.69 7.87 1otnA1 ASN 212 H -0.02 0.52 0.41 -0.55 8.53 8.89 1otnA1 ASN 212 HA -0.15 0.21 1.13 -0.75 4.76 5.20 1otnA1 ASN 212 HB2 0.11 -0.07 0.30 -0.04 2.88 3.18 1otnA1 ASN 212 HB3 0.08 -0.05 0.05 -0.04 2.79 2.83 1otnA1 ASN 212 HD21 0.07 0.04 -0.02 -0.04 7.03 7.08 1otnA1 ASN 212 HD22 0.08 0.02 0.05 -0.04 7.74 7.86 1otnA1 LEU 213 H -0.32 0.76 0.26 -0.55 8.37 8.52 1otnA1 LEU 213 HA -0.09 0.32 1.06 -0.75 4.35 4.89 1otnA1 LEU 213 HB2 -0.09 0.05 -0.20 -0.04 1.64 1.36 1otnA1 LEU 213 HB3 -0.13 -0.00 0.12 -0.04 1.64 1.58 1otnA1 LEU 213 HG -0.08 -0.10 -0.27 -0.04 1.64 1.15 1otnA1 LEU 213 HD13 -0.04 0.03 -0.07 -0.04 0.93 0.80 1otnA1 LEU 213 HD23 -0.05 0.01 -0.14 -0.04 0.89 0.66 1otnA1 TYR 214 H 0.12 0.65 0.37 -0.55 8.29 8.87 1otnA1 TYR 214 HA -0.05 0.06 1.06 -0.75 4.56 4.88 1otnA1 TYR 214 HB2 -0.02 -0.15 0.32 -0.04 3.06 3.17 1otnA1 TYR 214 HB3 -0.03 -0.02 0.10 -0.04 2.98 3.00 1otnA1 TYR 214 HD2 0.01 0.08 -0.11 -0.04 7.15 7.09 1otnA1 TYR 214 HE2 0.06 0.04 -0.13 -0.04 6.85 6.79 1otnA1 LEU 215 H -0.08 0.66 0.29 -0.55 8.37 8.69 1otnA1 LEU 215 HA -0.05 0.12 0.70 -0.75 4.35 4.37 1otnA1 LEU 215 HB2 -0.07 0.11 -0.02 -0.04 1.64 1.62 1otnA1 LEU 215 HB3 -0.06 -0.04 0.04 -0.04 1.64 1.54 1otnA1 LEU 215 HG -0.05 -0.10 -0.58 -0.04 1.64 0.87 1otnA1 LEU 215 HD13 -0.05 0.01 -0.18 -0.04 0.93 0.67 1otnA1 LEU 215 HD23 -0.04 0.00 -0.15 -0.04 0.89 0.66 1otnA1 SER 216 H -0.20 -0.06 -0.01 -0.55 8.46 7.65 1otnA1 SER 216 HA -0.33 0.21 0.19 -0.75 4.49 3.80 1otnA1 SER 216 HB2 -1.13 0.15 0.01 -0.04 3.95 2.94 1otnA1 SER 216 HB3 -1.18 -0.16 -0.04 -0.04 3.93 2.52 1otnA1 LYS 217 H -0.14 0.44 0.15 -0.55 8.42 8.32 1otnA1 LYS 217 HA -0.02 0.40 0.53 -0.75 4.32 4.48 1otnA1 LYS 217 HB2 -0.05 -0.13 0.04 -0.04 1.87 1.68 1otnA1 LYS 217 HB3 -0.02 0.05 0.30 -0.04 1.79 2.08 1otnA1 LYS 217 HG2 0.05 0.10 0.11 -0.04 1.46 1.68 1otnA1 LYS 217 HG3 0.01 -0.09 -0.07 -0.04 1.46 1.27 1otnA1 LYS 217 HD2 0.04 -0.06 -0.03 -0.04 1.69 1.60 1otnA1 LYS 217 HD3 0.04 0.05 0.04 -0.04 1.68 1.77 1otnA1 LYS 217 HE2 0.12 0.03 0.01 -0.04 2.99 3.10 1otnA1 LYS 217 HE3 0.19 -0.05 -0.03 -0.04 2.99 3.06 1otnA1 ASN 218 H -0.06 0.09 0.01 -0.55 8.53 8.03 1otnA1 ASN 218 HA -0.27 0.27 0.68 -0.75 4.76 4.68 1otnA1 ASN 218 HB2 -0.08 0.15 -0.05 -0.04 2.88 2.86 1otnA1 ASN 218 HB3 -0.11 -0.04 0.18 -0.04 2.79 2.78 1otnA1 ASN 218 HD21 -0.08 0.37 -0.13 -0.04 7.03 7.16 1otnA1 ASN 218 HD22 -0.09 0.33 -0.34 -0.04 7.74 7.60 1otnA1 HIS 219 H -0.08 0.68 0.14 -0.55 8.41 8.60 1otnA1 HIS 219 HA -0.01 0.11 0.72 -0.75 4.63 4.70 1otnA1 HIS 219 HB2 -0.01 -0.00 -0.06 -0.04 3.26 3.15 1otnA1 HIS 219 HB3 -0.01 -0.02 0.16 -0.04 3.20 3.29 1otnA1 HIS 219 HD2 -0.01 -0.00 -0.10 -0.04 6.97 6.82 1otnA1 HIS 219 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.67 1otnA1 ILE 220 H 0.03 0.08 -0.14 -0.55 8.25 7.67 1otnA1 ILE 220 HA 0.02 0.20 0.87 -0.75 4.18 4.53 1otnA1 ILE 220 HB -0.01 0.02 -0.02 -0.04 1.89 1.84 1otnA1 ILE 220 HG12 -0.01 0.00 -0.34 -0.04 1.49 1.10 1otnA1 ILE 220 HG13 -0.02 -0.09 -0.11 -0.04 1.21 0.94 1otnA1 ILE 220 HG23 -0.01 -0.00 -0.21 -0.04 0.93 0.67 1otnA1 ILE 220 HD13 -0.04 0.02 -0.13 -0.04 0.88 0.68 1otnA1 SER 221 H 0.01 0.06 0.24 -0.55 8.46 8.23 1otnA1 SER 221 HA 0.01 0.21 0.85 -0.75 4.49 4.81 1otnA1 SER 221 HB2 0.01 -0.05 0.11 -0.04 3.95 3.97 1otnA1 SER 221 HB3 0.01 0.00 0.01 -0.04 3.93 3.91 1otnA1 ASP 222 H 0.00 0.05 0.21 -0.55 8.40 8.12 1otnA1 ASP 222 HA -0.00 0.13 0.69 -0.75 4.63 4.70 1otnA1 ASP 222 HB2 0.00 0.06 0.15 -0.04 2.71 2.88 1otnA1 ASP 222 HB3 -0.00 -0.03 0.19 -0.04 2.70 2.82 1otnA1 LEU 223 H -0.00 0.23 0.17 -0.55 8.37 8.21 1otnA1 LEU 223 HA -0.01 0.21 0.81 -0.75 4.35 4.61 1otnA1 LEU 223 HB2 -0.00 0.04 -0.01 -0.04 1.64 1.63 1otnA1 LEU 223 HB3 -0.01 0.03 0.06 -0.04 1.64 1.68 1otnA1 LEU 223 HG -0.00 0.12 -0.23 -0.04 1.64 1.49 1otnA1 LEU 223 HD13 0.00 0.01 -0.08 -0.04 0.93 0.82 1otnA1 LEU 223 HD23 -0.01 0.03 -0.33 -0.04 0.89 0.54 1otnA1 ARG 224 H -0.01 0.07 -0.06 -0.55 8.46 7.91 1otnA1 ARG 224 HA -0.01 0.15 0.37 -0.75 4.34 4.10 1otnA1 ARG 224 HB2 -0.01 0.03 0.11 -0.04 1.90 1.99 1otnA1 ARG 224 HB3 -0.01 -0.05 0.05 -0.04 1.80 1.75 1otnA1 ARG 224 HG2 -0.01 0.02 -0.03 -0.04 1.67 1.62 1otnA1 ARG 224 HG3 -0.01 0.02 -0.23 -0.04 1.67 1.41 1otnA1 ARG 224 HD2 -0.01 -0.01 0.11 -0.04 3.22 3.27 1otnA1 ARG 224 HD3 -0.00 0.01 0.03 -0.04 3.22 3.22 1otnA1 ALA 225 H -0.01 0.04 -0.41 -0.55 8.40 7.48 1otnA1 ALA 225 HA -0.01 0.07 0.30 -0.75 4.34 3.94 1otnA1 ALA 225 HB3 -0.02 -0.01 -0.13 -0.04 1.41 1.21 1otnA1 LEU 226 H -0.01 0.44 -0.70 -0.55 8.37 7.54 1otnA1 LEU 226 HA -0.02 0.16 0.60 -0.75 4.35 4.34 1otnA1 LEU 226 HB2 -0.02 0.10 -0.01 -0.04 1.64 1.68 1otnA1 LEU 226 HB3 -0.02 0.03 0.07 -0.04 1.64 1.67 1otnA1 LEU 226 HG -0.02 -0.10 -0.11 -0.04 1.64 1.38 1otnA1 LEU 226 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.77 1otnA1 LEU 226 HD23 -0.03 0.01 -0.24 -0.04 0.89 0.59 1otnA1 ALA 227 H -0.01 0.57 -0.13 -0.55 8.40 8.28 1otnA1 ALA 227 HA -0.01 0.07 0.40 -0.75 4.34 4.05 1otnA1 ALA 227 HB3 -0.01 -0.03 0.09 -0.04 1.41 1.42 1otnA1 GLY 228 H -0.01 0.13 -0.21 -0.55 8.43 7.79 1otnA1 GLY 228 HA2 -0.01 0.11 0.53 -0.51 4.01 4.13 1otnA1 GLY 228 HA3 -0.01 0.02 0.26 -0.51 4.01 3.77 1otnA1 LEU 229 H -0.02 0.17 -0.43 -0.55 8.37 7.54 1otnA1 LEU 229 HA -0.02 0.07 0.59 -0.75 4.35 4.24 1otnA1 LEU 229 HB2 -0.02 0.05 0.11 -0.04 1.64 1.74 1otnA1 LEU 229 HB3 -0.02 0.02 -0.02 -0.04 1.64 1.57 1otnA1 LEU 229 HG -0.02 -0.05 -0.00 -0.04 1.64 1.52 1otnA1 LEU 229 HD13 -0.03 -0.02 -0.10 -0.04 0.93 0.73 1otnA1 LEU 229 HD23 -0.02 0.07 -0.24 -0.04 0.89 0.66 1otnA1 LYS 230 H -0.01 0.20 0.27 -0.55 8.42 8.32 1otnA1 LYS 230 HA -0.01 0.19 0.78 -0.75 4.32 4.53 1otnA1 LYS 230 HB2 -0.01 0.02 0.08 -0.04 1.87 1.92 1otnA1 LYS 230 HB3 -0.01 -0.04 0.10 -0.04 1.79 1.80 1otnA1 LYS 230 HG2 -0.01 0.00 -0.10 -0.04 1.46 1.31 1otnA1 LYS 230 HG3 -0.01 0.21 0.03 -0.04 1.46 1.65 1otnA1 LYS 230 HD2 -0.01 -0.00 0.04 -0.04 1.69 1.67 1otnA1 LYS 230 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.60 1otnA1 LYS 230 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1otnA1 LYS 230 HE3 -0.01 0.06 0.04 -0.04 2.99 3.04 1otnA1 ASN 231 H -0.01 0.16 0.06 -0.55 8.53 8.19 1otnA1 ASN 231 HA -0.01 0.20 0.89 -0.75 4.76 5.08 1otnA1 ASN 231 HB2 -0.01 0.23 -0.04 -0.04 2.88 3.02 1otnA1 ASN 231 HB3 -0.00 -0.08 0.13 -0.04 2.79 2.80 1otnA1 ASN 231 HD21 -0.01 -0.10 -0.00 -0.04 7.03 6.88 1otnA1 ASN 231 HD22 -0.01 0.53 0.18 -0.04 7.74 8.41 1otnA1 LEU 232 H -0.02 0.05 -0.35 -0.55 8.37 7.50 1otnA1 LEU 232 HA -0.03 0.05 0.49 -0.75 4.35 4.11 1otnA1 LEU 232 HB2 -0.03 0.05 -0.03 -0.04 1.64 1.59 1otnA1 LEU 232 HB3 -0.04 -0.07 -0.23 -0.04 1.64 1.26 1otnA1 LEU 232 HG -0.03 0.05 -0.13 -0.04 1.64 1.48 1otnA1 LEU 232 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.74 1otnA1 LEU 232 HD23 -0.06 -0.00 -0.35 -0.04 0.89 0.43 1otnA1 ASP 233 H -0.03 0.71 0.52 -0.55 8.40 9.06 1otnA1 ASP 233 HA -0.01 0.16 0.89 -0.75 4.63 4.92 1otnA1 ASP 233 HB2 0.00 0.00 0.16 -0.04 2.71 2.83 1otnA1 ASP 233 HB3 0.01 -0.10 0.06 -0.04 2.70 2.63 1otnA1 VAL 234 H -0.06 0.63 0.45 -0.55 8.24 8.71 1otnA1 VAL 234 HA -0.05 0.17 0.95 -0.75 4.13 4.45 1otnA1 VAL 234 HB -0.14 -0.07 0.23 -0.04 2.12 2.10 1otnA1 VAL 234 HG13 -0.20 -0.02 -0.14 -0.04 0.97 0.57 1otnA1 VAL 234 HG23 0.03 0.01 -0.10 -0.04 0.95 0.85 1otnA1 LEU 235 H -0.08 0.26 0.09 -0.55 8.37 8.10 1otnA1 LEU 235 HA -0.20 0.33 0.86 -0.75 4.35 4.59 1otnA1 LEU 235 HB2 -0.08 0.10 -0.19 -0.04 1.64 1.43 1otnA1 LEU 235 HB3 -0.05 0.01 -0.02 -0.04 1.64 1.54 1otnA1 LEU 235 HG -0.05 -0.12 -0.39 -0.04 1.64 1.04 1otnA1 LEU 235 HD13 -0.08 0.02 -0.10 -0.04 0.93 0.73 1otnA1 LEU 235 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.72 1otnA1 GLU 236 H -0.17 0.56 0.33 -0.55 8.60 8.77 1otnA1 GLU 236 HA 0.05 0.19 1.05 -0.75 4.29 4.82 1otnA1 GLU 236 HB2 -0.02 -0.16 0.27 -0.04 2.09 2.14 1otnA1 GLU 236 HB3 -0.10 -0.02 0.09 -0.04 1.99 1.91 1otnA1 GLU 236 HG2 0.16 0.12 -0.11 -0.04 2.34 2.46 1otnA1 GLU 236 HG3 -0.04 0.02 -0.17 -0.04 2.34 2.11 1otnA1 LEU 237 H 0.02 0.19 0.12 -0.55 8.37 8.15 1otnA1 LEU 237 HA -0.12 0.19 0.66 -0.75 4.35 4.33 1otnA1 LEU 237 HB2 0.01 0.03 -0.06 -0.04 1.64 1.57 1otnA1 LEU 237 HB3 -0.02 0.03 0.04 -0.04 1.64 1.65 1otnA1 LEU 237 HG -0.04 -0.06 -0.50 -0.04 1.64 0.99 1otnA1 LEU 237 HD13 -0.01 0.02 -0.14 -0.04 0.93 0.76 1otnA1 LEU 237 HD23 -0.04 0.02 -0.15 -0.04 0.89 0.67 1otnA1 PHE 238 H -0.09 -0.01 0.06 -0.55 8.34 7.74 1otnA1 PHE 238 HA 0.02 0.13 0.46 -0.75 4.62 4.47 1otnA1 PHE 238 HB2 0.02 0.02 0.14 -0.04 3.15 3.29 1otnA1 PHE 238 HB3 0.02 0.04 0.14 -0.04 3.06 3.22 1otnA1 PHE 238 HD2 0.03 0.02 -0.11 -0.04 7.28 7.18 1otnA1 PHE 238 HE2 0.05 0.04 -0.02 -0.04 7.38 7.41 1otnA1 PHE 238 HZ 0.06 0.04 -0.02 -0.04 7.32 7.35 1otnA1 SER 239 H 0.22 0.15 0.20 -0.55 8.46 8.48 1otnA1 SER 239 HA 0.13 0.09 0.37 -0.75 4.49 4.32 1otnA1 SER 239 HB2 0.16 0.02 -0.01 -0.04 3.95 4.07 1otnA1 SER 239 HB3 0.12 0.06 0.25 -0.04 3.93 4.32 1otnA1 GLN 240 H 0.06 0.08 -0.00 -0.55 8.47 8.06 1otnA1 GLN 240 HA 0.03 0.05 0.64 -0.75 4.36 4.33 1otnA1 GLN 240 HB2 0.03 -0.05 0.10 -0.04 2.15 2.20 1otnA1 GLN 240 HB3 0.04 0.02 -0.09 -0.04 2.02 1.95 1otnA1 GLN 240 HG2 0.00 0.29 0.01 -0.04 2.40 2.66 1otnA1 GLN 240 HG3 0.00 0.11 0.02 -0.04 2.39 2.49 1otnA1 GLN 240 HE21 -0.10 0.51 -0.01 -0.04 6.97 7.33 1otnA1 GLN 240 HE22 -0.09 0.13 -0.33 -0.04 7.69 7.36 1otnA1 GLU 241 H 0.16 0.83 0.33 -0.55 8.60 9.36 1otnA1 GLU 241 HA 0.05 0.08 0.92 -0.75 4.29 4.59 1otnA1 GLU 241 HB2 0.10 0.00 0.01 -0.04 2.09 2.17 1otnA1 GLU 241 HB3 0.23 0.07 0.22 -0.04 1.99 2.47 1otnA1 GLU 241 HG2 0.05 -0.00 0.00 -0.04 2.34 2.34 1otnA1 GLU 241 HG3 -0.02 0.02 -0.12 -0.04 2.34 2.19 1otnA1 CYS 242 H 0.02 0.17 -0.09 -0.55 8.50 8.06 1otnA1 CYS 242 HA -0.04 0.25 0.64 -0.75 4.58 4.67 1otnA1 CYS 242 HB2 0.01 0.02 -0.01 -0.04 2.97 2.95 1otnA1 CYS 242 HB3 -0.00 0.00 -0.04 -0.04 2.97 2.90