============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 10 1.000 128.679 74.727 126.671 -99.200 -91.000 TYR 15 0.840 141.999 71.504 127.307 -99.200 -91.000 HIS 17 0.900 132.201 72.293 123.716 -99.200 -91.000 HIS 26 0.900 139.772 90.046 125.134 -99.200 -91.000 PHE 28 1.000 129.775 90.279 124.163 -99.200 -91.000 TYR 32 0.840 124.626 85.848 133.345 -99.200 -91.000 PHE 45 1.000 129.841 63.294 131.228 -99.200 -91.000 TYR 76 0.840 120.124 81.815 130.724 -99.200 -91.000 PHE 95 1.000 126.434 79.120 106.905 -99.200 -91.000 TYR 97 0.840 121.615 72.504 115.205 -99.200 -91.000 PHE 114 1.000 127.603 89.902 117.731 -99.200 -91.000 PHE 115 1.000 126.515 81.601 114.297 -99.200 -91.000 TYR 120 0.840 142.591 73.798 121.970 -99.200 -91.000 PHE 122 1.000 142.217 67.918 117.040 -99.200 -91.000 TYR 134 0.840 134.636 52.303 121.307 -99.200 -91.000 PHE 141 1.000 141.813 64.633 121.820 -99.200 -91.000 PHE 154 1.000 132.057 56.492 128.199 -99.200 -91.000 HIS 160 0.900 127.071 54.946 129.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o6bA1 ALA 2 HA 0.04 -0.10 0.20 -0.75 4.34 3.72 1o6bA1 ALA 2 HB3 0.03 0.02 0.05 -0.04 1.41 1.48 1o6bA1 SER 3 H 0.07 0.11 0.02 -0.55 8.46 8.11 1o6bA1 SER 3 HA 0.21 0.21 0.90 -0.75 4.49 5.04 1o6bA1 SER 3 HB2 0.05 0.06 0.12 -0.04 3.95 4.14 1o6bA1 SER 3 HB3 0.07 -0.05 0.32 -0.04 3.93 4.22 1o6bA1 ILE 4 H 0.14 0.39 -0.09 -0.55 8.25 8.14 1o6bA1 ILE 4 HA 0.08 0.36 1.01 -0.75 4.18 4.88 1o6bA1 ILE 4 HB 0.05 0.15 -0.02 -0.04 1.89 2.03 1o6bA1 ILE 4 HG12 0.09 0.01 -0.09 -0.04 1.49 1.45 1o6bA1 ILE 4 HG13 0.08 -0.25 -0.55 -0.04 1.21 0.45 1o6bA1 ILE 4 HG23 0.16 0.03 -0.22 -0.04 0.93 0.86 1o6bA1 ILE 4 HD13 0.08 0.05 -0.06 -0.04 0.88 0.90 1o6bA1 ALA 5 H -0.09 0.61 0.37 -0.55 8.40 8.74 1o6bA1 ALA 5 HA -0.26 0.15 1.01 -0.75 4.34 4.49 1o6bA1 ALA 5 HB3 -0.99 -0.00 -0.08 -0.04 1.41 0.29 1o6bA1 VAL 6 H -0.11 0.68 0.43 -0.55 8.24 8.69 1o6bA1 VAL 6 HA 0.10 0.28 1.20 -0.75 4.13 4.96 1o6bA1 VAL 6 HB 0.25 0.13 0.20 -0.04 2.12 2.65 1o6bA1 VAL 6 HG13 0.04 0.01 -0.15 -0.04 0.97 0.82 1o6bA1 VAL 6 HG23 0.15 -0.05 -0.15 -0.04 0.95 0.85 1o6bA1 CYS 7 H 0.10 0.72 0.26 -0.55 8.50 9.03 1o6bA1 CYS 7 HA 0.06 0.30 1.01 -0.75 4.58 5.19 1o6bA1 CYS 7 HB2 0.07 0.00 -0.01 -0.04 2.97 2.99 1o6bA1 CYS 7 HB3 0.14 -0.12 0.23 -0.04 2.97 3.18 1o6bA1 PRO 8 HA 0.07 0.33 0.83 -0.51 4.44 5.15 1o6bA1 PRO 8 HB2 -0.06 -0.04 -0.03 -0.04 2.28 2.12 1o6bA1 PRO 8 HB3 -0.01 -0.02 0.00 -0.04 2.02 1.95 1o6bA1 PRO 8 HG2 -0.05 0.00 -0.03 -0.04 2.03 1.91 1o6bA1 PRO 8 HG3 -0.03 0.00 -0.04 -0.04 2.03 1.92 1o6bA1 PRO 8 HD2 0.00 0.35 0.25 -0.04 3.68 4.25 1o6bA1 PRO 8 HD3 0.00 0.19 -0.11 -0.04 3.65 3.69 1o6bA1 GLY 9 H -0.17 0.43 0.37 -0.55 8.43 8.51 1o6bA1 GLY 9 HA2 -0.36 0.04 0.43 -0.51 4.01 3.61 1o6bA1 GLY 9 HA3 -1.18 0.04 0.41 -0.51 4.01 2.76 1o6bA1 SER 10 H -0.33 0.10 0.19 -0.55 8.46 7.87 1o6bA1 SER 10 HA -0.11 0.32 0.82 -0.75 4.49 4.77 1o6bA1 SER 10 HB2 -0.05 -0.01 0.05 -0.04 3.95 3.90 1o6bA1 SER 10 HB3 -0.07 0.27 0.16 -0.04 3.93 4.25 1o6bA1 PHE 11 H -0.63 -0.01 -0.07 -0.55 8.34 7.08 1o6bA1 PHE 11 HA -0.41 -0.04 0.09 -0.75 4.62 3.51 1o6bA1 PHE 11 HB2 -0.14 0.19 -0.09 -0.04 3.15 3.07 1o6bA1 PHE 11 HB3 -0.19 -0.10 0.03 -0.04 3.06 2.76 1o6bA1 PHE 11 HD2 -0.47 -0.03 -0.18 -0.04 7.28 6.56 1o6bA1 PHE 11 HE2 -0.10 0.08 -0.13 -0.04 7.38 7.18 1o6bA1 PHE 11 HZ -0.05 0.14 -0.29 -0.04 7.32 7.08 1o6bA1 ASP 12 H 0.04 0.06 -0.26 -0.55 8.40 7.68 1o6bA1 ASP 12 HA 0.12 0.20 0.78 -0.75 4.63 4.97 1o6bA1 ASP 12 HB2 0.05 0.17 -0.27 -0.04 2.71 2.62 1o6bA1 ASP 12 HB3 0.05 -0.05 0.06 -0.04 2.70 2.72 1o6bA1 PRO 13 HA -0.02 0.33 0.19 -0.51 4.44 4.43 1o6bA1 PRO 13 HB2 -0.16 0.08 0.04 -0.04 2.28 2.19 1o6bA1 PRO 13 HB3 -0.31 0.03 0.02 -0.04 2.02 1.72 1o6bA1 PRO 13 HG2 0.06 0.05 -0.15 -0.04 2.03 1.95 1o6bA1 PRO 13 HG3 0.14 0.06 -0.03 -0.04 2.03 2.16 1o6bA1 PRO 13 HD2 0.14 -0.02 0.26 -0.04 3.68 4.02 1o6bA1 PRO 13 HD3 0.25 0.15 0.22 -0.04 3.65 4.23 1o6bA1 VAL 14 H -0.05 0.22 -0.02 -0.55 8.24 7.84 1o6bA1 VAL 14 HA 0.25 -0.06 0.51 -0.75 4.13 4.07 1o6bA1 VAL 14 HB -0.15 0.08 0.07 -0.04 2.12 2.08 1o6bA1 VAL 14 HG13 -0.11 0.00 -0.10 -0.04 0.97 0.72 1o6bA1 VAL 14 HG23 -0.08 0.02 -0.09 -0.04 0.95 0.77 1o6bA1 THR 15 H 0.58 0.01 0.20 -0.55 8.28 8.52 1o6bA1 THR 15 HA -0.08 0.30 0.94 -0.75 4.39 4.78 1o6bA1 THR 15 HB -0.09 0.21 0.13 -0.04 4.32 4.53 1o6bA1 THR 15 HG23 0.02 0.02 -0.21 -0.04 1.22 1.02 1o6bA1 TYR 16 H -0.17 0.83 0.31 -0.55 8.29 8.71 1o6bA1 TYR 16 HA -0.22 0.07 0.32 -0.75 4.56 3.97 1o6bA1 TYR 16 HB2 -0.45 0.12 0.07 -0.04 3.06 2.77 1o6bA1 TYR 16 HB3 -1.18 -0.01 -0.04 -0.04 2.98 1.70 1o6bA1 TYR 16 HD2 -0.05 0.08 -0.20 -0.04 7.15 6.94 1o6bA1 TYR 16 HE2 0.00 0.09 -0.20 -0.04 6.85 6.70 1o6bA1 GLY 17 H -0.17 0.11 -0.22 -0.55 8.43 7.59 1o6bA1 GLY 17 HA2 -0.01 0.07 0.47 -0.51 4.01 4.03 1o6bA1 GLY 17 HA3 -0.12 0.13 0.24 -0.51 4.01 3.75 1o6bA1 HIS 18 H -0.19 0.05 -0.19 -0.55 8.41 7.53 1o6bA1 HIS 18 HA 0.13 0.10 0.35 -0.75 4.63 4.45 1o6bA1 HIS 18 HB2 0.07 0.07 0.15 -0.04 3.26 3.51 1o6bA1 HIS 18 HB3 0.27 0.09 -0.03 -0.04 3.20 3.48 1o6bA1 HIS 18 HD2 0.13 0.09 0.01 -0.04 6.97 7.16 1o6bA1 HIS 18 HE1 0.06 0.08 0.01 -0.04 7.75 7.85 1o6bA1 LEU 19 H 0.08 0.50 -0.10 -0.55 8.37 8.30 1o6bA1 LEU 19 HA 0.03 0.05 0.43 -0.75 4.35 4.11 1o6bA1 LEU 19 HB2 0.07 0.01 0.08 -0.04 1.64 1.76 1o6bA1 LEU 19 HB3 0.05 0.05 -0.04 -0.04 1.64 1.66 1o6bA1 LEU 19 HG 0.01 -0.04 -0.08 -0.04 1.64 1.49 1o6bA1 LEU 19 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.77 1o6bA1 LEU 19 HD23 -0.04 0.02 -0.08 -0.04 0.89 0.75 1o6bA1 ASP 20 H 0.02 0.46 -0.30 -0.55 8.40 8.03 1o6bA1 ASP 20 HA 0.07 0.04 0.38 -0.75 4.63 4.36 1o6bA1 ASP 20 HB2 0.12 0.05 0.11 -0.04 2.71 2.94 1o6bA1 ASP 20 HB3 0.11 0.10 0.09 -0.04 2.70 2.96 1o6bA1 ILE 21 H 0.11 0.33 -0.24 -0.55 8.25 7.90 1o6bA1 ILE 21 HA 0.11 0.04 0.41 -0.75 4.18 3.99 1o6bA1 ILE 21 HB 0.17 0.13 0.13 -0.04 1.89 2.28 1o6bA1 ILE 21 HG12 0.12 0.23 0.11 -0.04 1.49 1.90 1o6bA1 ILE 21 HG13 0.14 -0.11 0.01 -0.04 1.21 1.21 1o6bA1 ILE 21 HG23 0.13 -0.01 -0.23 -0.04 0.93 0.79 1o6bA1 ILE 21 HD13 0.12 0.00 -0.05 -0.04 0.88 0.90 1o6bA1 ILE 22 H 0.10 0.57 -0.08 -0.55 8.25 8.30 1o6bA1 ILE 22 HA 0.07 0.03 0.35 -0.75 4.18 3.88 1o6bA1 ILE 22 HB 0.02 0.02 0.14 -0.04 1.89 2.02 1o6bA1 ILE 22 HG12 0.00 0.01 -0.03 -0.04 1.49 1.43 1o6bA1 ILE 22 HG13 0.10 0.02 -0.00 -0.04 1.21 1.28 1o6bA1 ILE 22 HG23 -0.02 0.00 -0.16 -0.04 0.93 0.71 1o6bA1 ILE 22 HD13 -0.26 -0.03 -0.16 -0.04 0.88 0.39 1o6bA1 LYS 23 H 0.05 0.70 -0.08 -0.55 8.42 8.54 1o6bA1 LYS 23 HA 0.05 0.03 0.31 -0.75 4.32 3.97 1o6bA1 LYS 23 HB2 0.05 0.02 0.07 -0.04 1.87 1.97 1o6bA1 LYS 23 HB3 0.04 -0.02 0.02 -0.04 1.79 1.79 1o6bA1 LYS 23 HG2 0.02 -0.04 -0.02 -0.04 1.46 1.38 1o6bA1 LYS 23 HG3 0.03 0.29 0.07 -0.04 1.46 1.81 1o6bA1 LYS 23 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 1o6bA1 LYS 23 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 1o6bA1 LYS 23 HE2 0.03 -0.02 -0.13 -0.04 2.99 2.83 1o6bA1 LYS 23 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 1o6bA1 ARG 24 H 0.09 0.49 -0.28 -0.55 8.46 8.21 1o6bA1 ARG 24 HA 0.12 0.01 0.38 -0.75 4.34 4.10 1o6bA1 ARG 24 HB2 0.10 0.10 0.13 -0.04 1.90 2.19 1o6bA1 ARG 24 HB3 0.11 -0.04 -0.05 -0.04 1.80 1.79 1o6bA1 ARG 24 HG2 0.06 -0.04 -0.01 -0.04 1.67 1.64 1o6bA1 ARG 24 HG3 0.06 -0.02 0.02 -0.04 1.67 1.69 1o6bA1 ARG 24 HD2 0.07 -0.11 -0.07 -0.04 3.22 3.07 1o6bA1 ARG 24 HD3 0.09 0.06 -0.18 -0.04 3.22 3.15 1o6bA1 GLY 25 H 0.12 0.58 -0.20 -0.55 8.43 8.39 1o6bA1 GLY 25 HA2 0.25 -0.01 0.42 -0.51 4.01 4.16 1o6bA1 GLY 25 HA3 0.15 0.03 0.27 -0.51 4.01 3.96 1o6bA1 ALA 26 H 0.11 0.52 -0.14 -0.55 8.40 8.34 1o6bA1 ALA 26 HA 0.11 0.05 0.09 -0.75 4.34 3.84 1o6bA1 ALA 26 HB3 0.05 -0.02 -0.03 -0.04 1.41 1.36 1o6bA1 HIS 27 H 0.19 0.29 -0.48 -0.55 8.41 7.86 1o6bA1 HIS 27 HA 0.02 0.03 0.50 -0.75 4.63 4.42 1o6bA1 HIS 27 HB2 0.02 -0.09 0.06 -0.04 3.26 3.21 1o6bA1 HIS 27 HB3 0.03 0.11 0.14 -0.04 3.20 3.44 1o6bA1 HIS 27 HD2 0.00 0.01 -0.08 -0.04 6.97 6.85 1o6bA1 HIS 27 HE1 -0.01 -0.05 -0.01 -0.04 7.75 7.63 1o6bA1 ILE 28 H 0.05 0.34 -0.20 -0.55 8.25 7.88 1o6bA1 ILE 28 HA -0.41 0.05 0.69 -0.75 4.18 3.76 1o6bA1 ILE 28 HB -0.03 0.08 0.12 -0.04 1.89 2.02 1o6bA1 ILE 28 HG12 0.05 0.20 0.04 -0.04 1.49 1.73 1o6bA1 ILE 28 HG13 -0.03 -0.09 -0.02 -0.04 1.21 1.04 1o6bA1 ILE 28 HG23 -0.65 -0.04 -0.16 -0.04 0.93 0.05 1o6bA1 ILE 28 HD13 -0.15 -0.02 -0.05 -0.04 0.88 0.62 1o6bA1 PHE 29 H 0.23 0.51 -0.00 -0.55 8.34 8.52 1o6bA1 PHE 29 HA -0.01 0.08 0.83 -0.75 4.62 4.76 1o6bA1 PHE 29 HB2 0.02 0.03 -0.16 -0.04 3.15 2.99 1o6bA1 PHE 29 HB3 0.02 0.04 -0.18 -0.04 3.06 2.90 1o6bA1 PHE 29 HD2 0.04 0.07 -0.13 -0.04 7.28 7.22 1o6bA1 PHE 29 HE2 0.11 -0.01 -0.09 -0.04 7.38 7.35 1o6bA1 PHE 29 HZ 0.34 -0.03 -0.10 -0.04 7.32 7.49 1o6bA1 GLU 30 H 0.13 0.13 0.25 -0.55 8.60 8.56 1o6bA1 GLU 30 HA 0.02 0.08 0.46 -0.75 4.29 4.10 1o6bA1 GLU 30 HB2 0.05 0.08 0.20 -0.04 2.09 2.38 1o6bA1 GLU 30 HB3 0.02 -0.06 0.09 -0.04 1.99 2.00 1o6bA1 GLN 31 H 0.10 0.47 0.20 -0.55 8.47 8.69 1o6bA1 GLN 31 HA -0.05 0.29 0.91 -0.75 4.36 4.75 1o6bA1 GLN 31 HB2 -0.04 0.00 -0.06 -0.04 2.15 2.02 1o6bA1 GLN 31 HB3 0.02 -0.05 0.07 -0.04 2.02 2.02 1o6bA1 GLN 31 HG2 -0.19 -0.04 -0.12 -0.04 2.40 2.02 1o6bA1 GLN 31 HG3 -0.45 -0.05 -0.43 -0.04 2.39 1.42 1o6bA1 GLN 31 HE21 -0.33 -0.02 -0.37 -0.04 6.97 6.21 1o6bA1 GLN 31 HE22 -1.00 -0.07 -0.26 -0.04 7.69 6.32 1o6bA1 VAL 32 H -0.14 0.77 0.29 -0.55 8.24 8.62 1o6bA1 VAL 32 HA -0.04 0.23 1.11 -0.75 4.13 4.68 1o6bA1 VAL 32 HB -0.02 0.06 0.03 -0.04 2.12 2.15 1o6bA1 VAL 32 HG13 0.00 -0.04 -0.34 -0.04 0.97 0.55 1o6bA1 VAL 32 HG23 0.04 -0.02 -0.43 -0.04 0.95 0.51 1o6bA1 TYR 33 H 0.14 0.65 0.34 -0.55 8.29 8.87 1o6bA1 TYR 33 HA 0.04 0.26 0.99 -0.75 4.56 5.10 1o6bA1 TYR 33 HB2 0.08 -0.01 0.15 -0.04 3.06 3.23 1o6bA1 TYR 33 HB3 0.22 -0.04 -0.08 -0.04 2.98 3.04 1o6bA1 TYR 33 HD2 0.02 0.04 -0.11 -0.04 7.15 7.06 1o6bA1 TYR 33 HE2 -0.02 0.03 -0.10 -0.04 6.85 6.72 1o6bA1 VAL 34 H 0.06 0.55 0.21 -0.55 8.24 8.52 1o6bA1 VAL 34 HA 0.08 0.20 0.87 -0.75 4.13 4.53 1o6bA1 VAL 34 HB -0.07 -0.06 0.10 -0.04 2.12 2.05 1o6bA1 VAL 34 HG13 -0.30 -0.00 -0.11 -0.04 0.97 0.53 1o6bA1 VAL 34 HG23 -0.06 0.01 -0.11 -0.04 0.95 0.75 1o6bA1 CYS 35 H 0.13 0.47 0.10 -0.55 8.50 8.65 1o6bA1 CYS 35 HA -0.09 0.36 0.92 -0.75 4.58 5.02 1o6bA1 CYS 35 HB2 -0.11 0.04 -0.19 -0.04 2.97 2.66 1o6bA1 CYS 35 HB3 -0.09 -0.12 0.00 -0.04 2.97 2.72 1o6bA1 VAL 36 H -0.03 0.56 0.34 -0.55 8.24 8.55 1o6bA1 VAL 36 HA 0.17 0.20 0.56 -0.75 4.13 4.30 1o6bA1 VAL 36 HB 0.00 -0.09 0.19 -0.04 2.12 2.18 1o6bA1 VAL 36 HG13 0.04 0.02 -0.08 -0.04 0.97 0.91 1o6bA1 VAL 36 HG23 0.08 0.00 -0.16 -0.04 0.95 0.83 1o6bA1 LEU 37 H -0.07 0.80 0.38 -0.55 8.37 8.93 1o6bA1 LEU 37 HA -0.07 0.10 0.99 -0.75 4.35 4.61 1o6bA1 LEU 37 HB2 -0.09 -0.03 0.04 -0.04 1.64 1.52 1o6bA1 LEU 37 HB3 -0.06 -0.07 -0.03 -0.04 1.64 1.45 1o6bA1 ASN 38 H -0.04 0.21 0.20 -0.55 8.53 8.36 1o6bA1 ASN 38 HA -0.02 0.04 0.36 -0.75 4.76 4.40 1o6bA1 ASN 38 HB2 -0.02 0.00 0.16 -0.04 2.88 2.97 1o6bA1 ASN 38 HB3 -0.02 0.00 0.15 -0.04 2.79 2.87 1o6bA1 ASN 38 HD21 -0.01 -0.01 0.03 -0.04 7.03 7.01 1o6bA1 ASN 38 HD22 -0.01 -0.05 0.06 -0.04 7.74 7.69 1o6bA1 ASN 39 H -0.03 -0.04 -0.17 -0.55 8.53 7.75 1o6bA1 ASN 39 HA -0.01 0.01 0.33 -0.75 4.76 4.34 1o6bA1 SER 40 H 0.01 0.15 0.20 -0.55 8.46 8.27 1o6bA1 SER 40 HA 0.01 -0.03 0.43 -0.75 4.49 4.14 1o6bA1 SER 41 H -0.02 0.17 0.09 -0.55 8.46 8.15 1o6bA1 SER 41 HA -0.00 0.20 0.81 -0.75 4.49 4.75 1o6bA1 LYS 42 H -0.02 0.21 -0.37 -0.55 8.42 7.69 1o6bA1 LYS 42 HA -0.01 0.08 0.34 -0.75 4.32 3.97 1o6bA1 LYS 42 HB2 -0.03 0.12 -0.21 -0.04 1.87 1.71 1o6bA1 LYS 42 HB3 -0.03 -0.05 -0.16 -0.04 1.79 1.51 1o6bA1 LYS 42 HG2 -0.01 0.16 -0.03 -0.04 1.46 1.54 1o6bA1 LYS 42 HG3 -0.01 -0.01 0.14 -0.04 1.46 1.54 1o6bA1 LYS 42 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 1o6bA1 LYS 42 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.52 1o6bA1 LYS 42 HE2 -0.00 0.07 0.00 -0.04 2.99 3.02 1o6bA1 LYS 42 HE3 -0.00 -0.06 -0.01 -0.04 2.99 2.88 1o6bA1 LYS 43 H -0.01 0.13 0.09 -0.55 8.42 8.07 1o6bA1 LYS 43 HA -0.01 0.15 0.56 -0.75 4.32 4.27 1o6bA1 PRO 44 HA -0.01 0.00 0.54 -0.51 4.44 4.46 1o6bA1 PRO 44 HB2 0.02 0.16 -0.03 -0.04 2.28 2.39 1o6bA1 PRO 44 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 1o6bA1 PRO 44 HG2 -0.01 -0.00 0.03 -0.04 2.03 2.01 1o6bA1 PRO 44 HG3 -0.00 0.06 0.09 -0.04 2.03 2.14 1o6bA1 PRO 44 HD2 -0.01 0.03 0.21 -0.04 3.68 3.87 1o6bA1 PRO 44 HD3 -0.01 0.32 0.31 -0.04 3.65 4.23 1o6bA1 LEU 45 H -0.04 0.09 0.13 -0.55 8.37 8.01 1o6bA1 LEU 45 HA -0.27 0.11 0.38 -0.75 4.35 3.82 1o6bA1 LEU 45 HB2 -0.15 0.01 0.10 -0.04 1.64 1.56 1o6bA1 LEU 45 HB3 -0.36 -0.07 -0.02 -0.04 1.64 1.15 1o6bA1 LEU 45 HG -0.30 0.01 -0.02 -0.04 1.64 1.29 1o6bA1 LEU 45 HD13 -0.86 -0.00 -0.09 -0.04 0.93 -0.07 1o6bA1 LEU 45 HD23 -0.97 0.01 -0.05 -0.04 0.89 -0.16 1o6bA1 PHE 46 H 0.10 0.02 -0.06 -0.55 8.34 7.84 1o6bA1 PHE 46 HA -0.10 0.22 0.86 -0.75 4.62 4.85 1o6bA1 PHE 46 HB2 -0.05 -0.00 -0.02 -0.04 3.15 3.04 1o6bA1 PHE 46 HB3 -0.05 -0.07 -0.01 -0.04 3.06 2.89 1o6bA1 PHE 46 HD2 -0.07 -0.05 -0.08 -0.04 7.28 7.03 1o6bA1 PHE 46 HE2 -0.08 0.06 -0.14 -0.04 7.38 7.18 1o6bA1 PHE 46 HZ -0.09 0.01 -0.28 -0.04 7.32 6.92 1o6bA1 SER 47 H 0.11 0.08 0.12 -0.55 8.46 8.22 1o6bA1 SER 47 HA 0.03 0.25 0.45 -0.75 4.49 4.46 1o6bA1 SER 47 HB2 0.02 -0.05 0.16 -0.04 3.95 4.03 1o6bA1 SER 47 HB3 0.02 0.16 0.11 -0.04 3.93 4.17 1o6bA1 VAL 48 H 0.01 0.20 0.17 -0.55 8.24 8.07 1o6bA1 VAL 48 HA 0.01 0.19 0.33 -0.75 4.13 3.91 1o6bA1 VAL 48 HB -0.00 -0.04 0.16 -0.04 2.12 2.20 1o6bA1 VAL 48 HG13 -0.01 0.02 -0.11 -0.04 0.97 0.83 1o6bA1 VAL 48 HG23 -0.00 0.04 0.03 -0.04 0.95 0.98 1o6bA1 GLU 49 H 0.01 0.09 -0.09 -0.55 8.60 8.06 1o6bA1 GLU 49 HA -0.01 0.12 0.37 -0.75 4.29 4.02 1o6bA1 GLU 49 HB2 -0.00 0.05 0.07 -0.04 2.09 2.17 1o6bA1 GLU 49 HB3 0.01 -0.03 0.07 -0.04 1.99 1.99 1o6bA1 GLU 50 H 0.02 0.05 -0.34 -0.55 8.60 7.80 1o6bA1 GLU 50 HA -0.02 0.09 0.41 -0.75 4.29 4.02 1o6bA1 GLU 50 HB2 0.12 0.06 0.08 -0.04 2.09 2.31 1o6bA1 GLU 50 HB3 0.05 0.05 0.01 -0.04 1.99 2.06 1o6bA1 GLU 50 HG2 0.05 0.07 0.02 -0.04 2.34 2.43 1o6bA1 GLU 50 HG3 0.05 -0.11 0.03 -0.04 2.34 2.28 1o6bA1 ARG 51 H -0.00 0.50 -0.24 -0.55 8.46 8.17 1o6bA1 ARG 51 HA -0.16 -0.04 0.37 -0.75 4.34 3.76 1o6bA1 ARG 51 HB2 0.01 0.07 0.15 -0.04 1.90 2.09 1o6bA1 ARG 51 HB3 0.01 0.07 0.12 -0.04 1.80 1.96 1o6bA1 ARG 51 HG2 -0.04 -0.11 0.10 -0.04 1.67 1.58 1o6bA1 ARG 51 HG3 0.08 -0.02 -0.09 -0.04 1.67 1.60 1o6bA1 ARG 51 HD2 0.05 0.40 -0.07 -0.04 3.22 3.56 1o6bA1 ARG 51 HD3 0.10 -0.26 -0.17 -0.04 3.22 2.85 1o6bA1 CYS 52 H -0.03 0.49 -0.20 -0.55 8.50 8.21 1o6bA1 CYS 52 HA -0.05 0.02 0.19 -0.75 4.58 3.99 1o6bA1 CYS 52 HB2 -0.02 0.21 0.15 -0.04 2.97 3.27 1o6bA1 CYS 52 HB3 -0.03 0.05 -0.01 -0.04 2.97 2.94 1o6bA1 GLU 53 H -0.05 0.48 -0.16 -0.55 8.60 8.32 1o6bA1 GLU 53 HA -0.04 0.04 0.51 -0.75 4.29 4.05 1o6bA1 LEU 54 H -0.11 0.62 -0.12 -0.55 8.37 8.22 1o6bA1 LEU 54 HA -0.11 -0.02 0.37 -0.75 4.35 3.84 1o6bA1 LEU 54 HB2 -0.19 0.17 0.20 -0.04 1.64 1.78 1o6bA1 LEU 54 HB3 -0.18 -0.10 0.00 -0.04 1.64 1.32 1o6bA1 LEU 54 HG -0.22 0.15 0.04 -0.04 1.64 1.56 1o6bA1 LEU 54 HD13 -0.55 -0.03 -0.02 -0.04 0.93 0.29 1o6bA1 LEU 54 HD23 -0.14 -0.03 -0.10 -0.04 0.89 0.58 1o6bA1 LEU 55 H -0.12 0.61 -0.15 -0.55 8.37 8.16 1o6bA1 LEU 55 HA -0.16 -0.07 0.30 -0.75 4.35 3.66 1o6bA1 LEU 55 HB2 -0.14 0.16 0.13 -0.04 1.64 1.75 1o6bA1 LEU 55 HB3 -0.18 -0.01 -0.10 -0.04 1.64 1.31 1o6bA1 LEU 55 HG -0.27 -0.05 0.01 -0.04 1.64 1.29 1o6bA1 LEU 55 HD13 -0.41 -0.01 -0.16 -0.04 0.93 0.30 1o6bA1 LEU 55 HD23 -0.51 -0.03 -0.06 -0.04 0.89 0.26 1o6bA1 ARG 56 H -0.07 0.56 -0.12 -0.55 8.46 8.28 1o6bA1 ARG 56 HA -0.05 0.04 0.46 -0.75 4.34 4.04 1o6bA1 ARG 56 HB2 -0.04 0.04 0.22 -0.04 1.90 2.07 1o6bA1 ARG 56 HB3 -0.03 -0.02 -0.01 -0.04 1.80 1.70 1o6bA1 ARG 56 HG2 -0.03 -0.04 0.09 -0.04 1.67 1.65 1o6bA1 ARG 56 HG3 -0.04 0.12 0.05 -0.04 1.67 1.76 1o6bA1 ARG 56 HD2 -0.02 -0.06 -0.01 -0.04 3.22 3.09 1o6bA1 ARG 56 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.18 1o6bA1 GLU 57 H -0.06 0.61 -0.06 -0.55 8.60 8.55 1o6bA1 GLU 57 HA -0.03 0.03 0.42 -0.75 4.29 3.95 1o6bA1 GLU 57 HB2 -0.05 0.19 0.19 -0.04 2.09 2.37 1o6bA1 GLU 57 HB3 -0.04 -0.09 -0.06 -0.04 1.99 1.75 1o6bA1 GLU 57 HG2 -0.03 0.03 0.04 -0.04 2.34 2.34 1o6bA1 GLU 57 HG3 -0.03 -0.06 0.01 -0.04 2.34 2.21 1o6bA1 VAL 58 H -0.07 0.56 -0.13 -0.55 8.24 8.05 1o6bA1 VAL 58 HA -0.02 0.06 0.65 -0.75 4.13 4.06 1o6bA1 VAL 58 HB -0.02 -0.07 0.11 -0.04 2.12 2.10 1o6bA1 VAL 58 HG13 -0.07 0.05 -0.01 -0.04 0.97 0.90 1o6bA1 VAL 58 HG23 -0.08 0.02 -0.09 -0.04 0.95 0.76 1o6bA1 THR 59 H -0.05 0.46 -0.31 -0.55 8.28 7.83 1o6bA1 THR 59 HA -0.02 0.16 1.04 -0.75 4.39 4.81 1o6bA1 THR 59 HB -0.04 -0.02 0.13 -0.04 4.32 4.35 1o6bA1 THR 59 HG23 -0.08 -0.03 -0.12 -0.04 1.22 0.95 1o6bA1 LYS 60 H -0.03 0.24 -0.18 -0.55 8.42 7.90 1o6bA1 LYS 60 HA -0.02 0.14 0.36 -0.75 4.32 4.04 1o6bA1 LYS 60 HB2 -0.01 -0.05 0.02 -0.04 1.87 1.79 1o6bA1 LYS 60 HB3 -0.02 0.00 0.11 -0.04 1.79 1.84 1o6bA1 LYS 60 HG2 -0.02 -0.10 0.08 -0.04 1.46 1.37 1o6bA1 LYS 60 HG3 -0.02 0.19 0.18 -0.04 1.46 1.77 1o6bA1 LYS 60 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.58 1o6bA1 LYS 60 HD3 -0.01 -0.03 -0.08 -0.04 1.68 1.52 1o6bA1 LYS 60 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.91 1o6bA1 LYS 60 HE3 -0.01 0.07 0.09 -0.04 2.99 3.10 1o6bA1 ASP 61 H -0.01 0.06 -0.36 -0.55 8.40 7.54 1o6bA1 ASP 61 HA -0.01 0.14 0.64 -0.75 4.63 4.64 1o6bA1 ASP 61 HB2 -0.00 -0.01 -0.02 -0.04 2.71 2.64 1o6bA1 ASP 61 HB3 -0.00 -0.01 0.07 -0.04 2.70 2.72 1o6bA1 ILE 62 H -0.01 0.44 -0.34 -0.55 8.25 7.79 1o6bA1 ILE 62 HA -0.00 0.11 0.75 -0.75 4.18 4.29 1o6bA1 ILE 62 HB -0.01 0.08 0.18 -0.04 1.89 2.10 1o6bA1 ILE 62 HG12 0.01 0.01 -0.05 -0.04 1.49 1.42 1o6bA1 ILE 62 HG13 -0.00 -0.13 -0.13 -0.04 1.21 0.91 1o6bA1 ILE 62 HG23 0.01 -0.03 -0.08 -0.04 0.93 0.78 1o6bA1 ILE 62 HD13 -0.00 -0.02 0.01 -0.04 0.88 0.83 1o6bA1 PRO 63 HA -0.02 0.16 0.45 -0.51 4.44 4.52 1o6bA1 PRO 63 HB2 -0.01 0.02 0.03 -0.04 2.28 2.27 1o6bA1 PRO 63 HB3 -0.01 0.01 0.10 -0.04 2.02 2.07 1o6bA1 PRO 63 HG2 -0.00 0.02 0.11 -0.04 2.03 2.12 1o6bA1 PRO 63 HG3 -0.00 0.01 0.10 -0.04 2.03 2.10 1o6bA1 PRO 63 HD2 0.00 0.02 0.27 -0.04 3.68 3.94 1o6bA1 PRO 63 HD3 -0.00 0.47 0.24 -0.04 3.65 4.32 1o6bA1 ASN 64 H -0.01 0.10 -0.17 -0.55 8.53 7.89 1o6bA1 ASN 64 HA -0.05 0.16 0.71 -0.75 4.76 4.83 1o6bA1 ASN 64 HB2 -0.02 0.30 0.36 -0.04 2.88 3.48 1o6bA1 ASN 64 HB3 -0.01 -0.08 0.12 -0.04 2.79 2.78 1o6bA1 ASN 64 HD21 0.04 0.54 0.15 -0.04 7.03 7.72 1o6bA1 ASN 64 HD22 0.02 0.14 0.00 -0.04 7.74 7.87 1o6bA1 ILE 65 H -0.05 0.40 -0.53 -0.55 8.25 7.52 1o6bA1 ILE 65 HA -0.11 0.32 1.09 -0.75 4.18 4.73 1o6bA1 ILE 65 HB -0.04 0.21 0.07 -0.04 1.89 2.08 1o6bA1 ILE 65 HG12 -0.03 -0.02 -0.07 -0.04 1.49 1.33 1o6bA1 ILE 65 HG13 -0.02 -0.01 -0.30 -0.04 1.21 0.84 1o6bA1 ILE 65 HG23 -0.06 -0.06 -0.29 -0.04 0.93 0.49 1o6bA1 ILE 65 HD13 -0.02 -0.03 -0.12 -0.04 0.88 0.68 1o6bA1 THR 66 H -0.19 0.59 0.33 -0.55 8.28 8.46 1o6bA1 THR 66 HA -0.05 0.18 0.87 -0.75 4.39 4.64 1o6bA1 THR 66 HB -0.23 -0.05 0.06 -0.04 4.32 4.06 1o6bA1 THR 66 HG23 0.09 -0.00 -0.11 -0.04 1.22 1.16 1o6bA1 VAL 67 H -0.01 0.19 0.11 -0.55 8.24 7.99 1o6bA1 VAL 67 HA 0.02 0.20 0.92 -0.75 4.13 4.51 1o6bA1 VAL 67 HB -0.03 -0.03 0.13 -0.04 2.12 2.15 1o6bA1 VAL 67 HG13 -0.06 0.00 -0.10 -0.04 0.97 0.77 1o6bA1 VAL 67 HG23 -0.08 0.00 -0.23 -0.04 0.95 0.60 1o6bA1 GLU 68 H 0.06 0.78 0.42 -0.55 8.60 9.31 1o6bA1 GLU 68 HA 0.03 0.16 0.87 -0.75 4.29 4.61 1o6bA1 GLU 68 HB2 0.17 -0.02 -0.09 -0.04 2.09 2.10 1o6bA1 GLU 68 HB3 0.10 -0.01 0.14 -0.04 1.99 2.18 1o6bA1 GLU 68 HG2 0.12 0.06 -0.13 -0.04 2.34 2.35 1o6bA1 GLU 68 HG3 0.24 -0.02 -0.57 -0.04 2.34 1.95 1o6bA1 THR 69 H -0.01 0.24 0.23 -0.55 8.28 8.19 1o6bA1 THR 69 HA -0.12 0.16 0.95 -0.75 4.39 4.63 1o6bA1 THR 69 HB -0.03 0.00 -0.01 -0.04 4.32 4.24 1o6bA1 THR 69 HG23 -0.02 -0.02 -0.09 -0.04 1.22 1.05 1o6bA1 SER 70 H -0.13 0.35 0.20 -0.55 8.46 8.33 1o6bA1 SER 70 HA -0.04 0.18 0.81 -0.75 4.49 4.68 1o6bA1 SER 70 HB2 -0.36 0.09 -0.22 -0.04 3.95 3.43 1o6bA1 SER 70 HB3 -0.22 0.03 -0.16 -0.04 3.93 3.53 1o6bA1 GLN 71 H -0.00 0.14 0.12 -0.55 8.47 8.18 1o6bA1 GLN 71 HA -0.01 0.09 0.48 -0.75 4.36 4.17 1o6bA1 GLN 71 HB2 -0.00 0.00 0.01 -0.04 2.15 2.12 1o6bA1 GLN 71 HB3 -0.00 0.00 0.10 -0.04 2.02 2.07 1o6bA1 GLN 71 HG2 0.02 -0.39 0.19 -0.04 2.40 2.18 1o6bA1 GLN 71 HG3 0.01 0.00 0.05 -0.04 2.39 2.41 1o6bA1 GLN 71 HE21 0.04 0.09 0.05 -0.04 6.97 7.12 1o6bA1 GLN 71 HE22 0.04 -0.01 0.04 -0.04 7.69 7.72 1o6bA1 GLY 72 H 0.01 0.01 -0.02 -0.55 8.43 7.89 1o6bA1 GLY 72 HA2 -0.00 0.18 0.42 -0.51 4.01 4.10 1o6bA1 GLY 72 HA3 0.01 -0.03 0.36 -0.51 4.01 3.84 1o6bA1 LEU 73 H 0.00 0.13 0.12 -0.55 8.37 8.08 1o6bA1 LEU 73 HA -0.01 0.16 0.59 -0.75 4.35 4.33 1o6bA1 LEU 73 HB2 -0.00 -0.05 0.08 -0.04 1.64 1.62 1o6bA1 LEU 73 HB3 -0.01 -0.08 0.00 -0.04 1.64 1.51 1o6bA1 LEU 73 HG -0.01 0.01 0.06 -0.04 1.64 1.67 1o6bA1 LEU 73 HD13 -0.01 0.03 -0.00 -0.04 0.93 0.90 1o6bA1 LEU 73 HD23 -0.01 0.03 0.01 -0.04 0.89 0.88 1o6bA1 LEU 74 H -0.01 0.21 0.15 -0.55 8.37 8.17 1o6bA1 LEU 74 HA 0.04 0.09 0.29 -0.75 4.35 4.01 1o6bA1 LEU 74 HB2 -0.03 0.04 0.07 -0.04 1.64 1.68 1o6bA1 LEU 74 HB3 -0.02 -0.02 0.12 -0.04 1.64 1.68 1o6bA1 LEU 74 HG -0.00 0.04 -0.36 -0.04 1.64 1.28 1o6bA1 LEU 74 HD13 0.05 -0.00 -0.05 -0.04 0.93 0.89 1o6bA1 LEU 74 HD23 -0.04 0.02 -0.07 -0.04 0.89 0.76 1o6bA1 ILE 75 H -0.01 0.08 -0.18 -0.55 8.25 7.59 1o6bA1 ILE 75 HA -0.02 0.14 0.33 -0.75 4.18 3.88 1o6bA1 ILE 75 HB -0.03 -0.04 0.05 -0.04 1.89 1.83 1o6bA1 ILE 75 HG12 -0.03 0.07 -0.08 -0.04 1.49 1.41 1o6bA1 ILE 75 HG13 -0.03 0.00 -0.04 -0.04 1.21 1.10 1o6bA1 ILE 75 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.68 1o6bA1 ILE 75 HD13 -0.05 0.03 -0.02 -0.04 0.88 0.80 1o6bA1 ASP 76 H 0.01 0.11 -0.43 -0.55 8.40 7.54 1o6bA1 ASP 76 HA -0.02 0.18 0.65 -0.75 4.63 4.68 1o6bA1 ASP 76 HB2 0.01 -0.04 0.10 -0.04 2.71 2.74 1o6bA1 ASP 76 HB3 -0.01 0.03 0.04 -0.04 2.70 2.72 1o6bA1 TYR 77 H 0.11 0.41 -0.14 -0.55 8.29 8.12 1o6bA1 TYR 77 HA -0.07 0.01 0.22 -0.75 4.56 3.96 1o6bA1 TYR 77 HB2 -0.05 -0.09 -0.06 -0.04 3.06 2.82 1o6bA1 TYR 77 HB3 -0.05 0.09 0.11 -0.04 2.98 3.09 1o6bA1 TYR 77 HD2 -0.06 -0.02 -0.14 -0.04 7.15 6.89 1o6bA1 TYR 77 HE2 -0.05 0.03 -0.17 -0.04 6.85 6.62 1o6bA1 ALA 78 H 0.04 0.65 -0.18 -0.55 8.40 8.36 1o6bA1 ALA 78 HA -0.19 -0.02 0.08 -0.75 4.34 3.46 1o6bA1 ALA 78 HB3 -0.04 0.03 -0.05 -0.04 1.41 1.30 1o6bA1 ARG 79 H -0.08 0.33 -0.29 -0.55 8.46 7.87 1o6bA1 ARG 79 HA -0.09 0.08 0.42 -0.75 4.34 4.00 1o6bA1 ARG 79 HB2 -0.06 0.08 0.16 -0.04 1.90 2.04 1o6bA1 ARG 79 HB3 -0.06 0.02 0.13 -0.04 1.80 1.85 1o6bA1 ARG 79 HG2 -0.06 -0.01 -0.07 -0.04 1.67 1.49 1o6bA1 ARG 79 HG3 -0.05 0.01 0.04 -0.04 1.67 1.64 1o6bA1 ARG 79 HD2 -0.03 -0.02 -0.00 -0.04 3.22 3.12 1o6bA1 ARG 79 HD3 -0.04 0.01 0.02 -0.04 3.22 3.17 1o6bA1 ARG 80 H -0.15 0.58 -0.16 -0.55 8.46 8.18 1o6bA1 ARG 80 HA -0.12 -0.02 0.36 -0.75 4.34 3.80 1o6bA1 ARG 80 HB2 -0.20 0.00 0.13 -0.04 1.90 1.78 1o6bA1 ARG 80 HB3 -0.23 0.00 -0.08 -0.04 1.80 1.46 1o6bA1 ARG 80 HG2 -0.08 0.00 0.02 -0.04 1.67 1.56 1o6bA1 ARG 80 HG3 -0.08 -0.01 0.02 -0.04 1.67 1.56 1o6bA1 ARG 80 HD2 -0.03 -0.05 -0.03 -0.04 3.22 3.06 1o6bA1 ARG 80 HD3 -0.04 0.02 -0.11 -0.04 3.22 3.04 1o6bA1 LYS 81 H -0.39 0.47 -0.31 -0.55 8.42 7.64 1o6bA1 LYS 81 HA -0.40 0.05 0.62 -0.75 4.32 3.83 1o6bA1 LYS 81 HB2 -0.38 0.03 -0.13 -0.04 1.87 1.36 1o6bA1 LYS 81 HB3 -0.70 -0.05 -0.03 -0.04 1.79 0.97 1o6bA1 LYS 81 HG2 -1.07 0.24 -0.08 -0.04 1.46 0.51 1o6bA1 LYS 81 HG3 -1.00 -0.11 -0.18 -0.04 1.46 0.13 1o6bA1 LYS 81 HD2 -1.07 -0.08 -0.13 -0.04 1.69 0.38 1o6bA1 LYS 81 HD3 -1.82 0.03 -0.07 -0.04 1.68 -0.23 1o6bA1 LYS 81 HE2 -0.52 0.12 -0.33 -0.04 2.99 2.22 1o6bA1 LYS 81 HE3 -0.71 -0.07 -0.15 -0.04 2.99 2.02 1o6bA1 ASN 82 H -0.15 0.52 -0.37 -0.55 8.53 7.98 1o6bA1 ASN 82 HA -0.06 0.03 0.29 -0.75 4.76 4.26 1o6bA1 ASN 82 HB2 -0.05 -0.04 -0.27 -0.04 2.88 2.47 1o6bA1 ASN 82 HB3 -0.03 0.17 0.04 -0.04 2.79 2.93 1o6bA1 ASN 82 HD21 0.00 -0.02 0.03 -0.04 7.03 7.00 1o6bA1 ASN 82 HD22 0.00 -0.02 0.01 -0.04 7.74 7.69 1o6bA1 ALA 83 H -0.12 0.39 -0.20 -0.55 8.40 7.93 1o6bA1 ALA 83 HA -0.02 0.14 0.51 -0.75 4.34 4.21 1o6bA1 ALA 83 HB3 -0.08 -0.04 -0.18 -0.04 1.41 1.07 1o6bA1 LYS 84 H -0.02 0.42 0.33 -0.55 8.42 8.59 1o6bA1 LYS 84 HA -0.05 0.18 0.83 -0.75 4.32 4.52 1o6bA1 LYS 84 HB2 0.01 -0.02 0.18 -0.04 1.87 2.00 1o6bA1 LYS 84 HB3 0.02 0.06 0.08 -0.04 1.79 1.91 1o6bA1 LYS 84 HG2 0.09 0.09 0.25 -0.04 1.46 1.85 1o6bA1 LYS 84 HG3 0.13 -0.08 -0.12 -0.04 1.46 1.35 1o6bA1 LYS 84 HD2 0.10 -0.08 0.06 -0.04 1.69 1.73 1o6bA1 LYS 84 HD3 0.09 0.20 0.16 -0.04 1.68 2.09 1o6bA1 LYS 84 HE2 0.28 -0.04 0.20 -0.04 2.99 3.39 1o6bA1 LYS 84 HE3 0.36 -0.09 0.02 -0.04 2.99 3.24 1o6bA1 ALA 85 H -0.14 0.24 0.17 -0.55 8.40 8.12 1o6bA1 ALA 85 HA -0.26 0.33 0.97 -0.75 4.34 4.62 1o6bA1 ALA 85 HB3 -0.18 -0.00 -0.02 -0.04 1.41 1.16 1o6bA1 ILE 86 H -0.24 0.74 0.35 -0.55 8.25 8.55 1o6bA1 ILE 86 HA -0.10 0.16 0.94 -0.75 4.18 4.43 1o6bA1 ILE 86 HB -0.17 0.02 0.16 -0.04 1.89 1.86 1o6bA1 ILE 86 HG12 -0.05 -0.05 -0.06 -0.04 1.49 1.28 1o6bA1 ILE 86 HG13 -0.10 0.02 -0.27 -0.04 1.21 0.82 1o6bA1 ILE 86 HG23 -0.11 -0.02 -0.17 -0.04 0.93 0.59 1o6bA1 ILE 86 HD13 -0.08 -0.01 -0.17 -0.04 0.88 0.58 1o6bA1 LEU 87 H -0.06 0.84 0.42 -0.55 8.37 9.03 1o6bA1 LEU 87 HA -0.06 0.29 1.14 -0.75 4.35 4.97 1o6bA1 LEU 87 HB2 0.02 -0.05 0.08 -0.04 1.64 1.65 1o6bA1 LEU 87 HB3 0.07 0.01 -0.03 -0.04 1.64 1.65 1o6bA1 LEU 87 HG -0.14 -0.00 -0.25 -0.04 1.64 1.20 1o6bA1 LEU 87 HD13 0.02 0.00 -0.12 -0.04 0.93 0.79 1o6bA1 LEU 87 HD23 0.20 0.02 -0.19 -0.04 0.89 0.88 1o6bA1 ARG 88 H -0.14 0.71 0.38 -0.55 8.46 8.86 1o6bA1 ARG 88 HA 0.05 0.14 0.96 -0.75 4.34 4.74 1o6bA1 ARG 88 HB2 -0.31 0.01 -0.04 -0.04 1.90 1.52 1o6bA1 ARG 88 HB3 0.18 0.03 0.03 -0.04 1.80 2.01 1o6bA1 ARG 88 HG2 -0.13 -0.00 -0.44 -0.04 1.67 1.05 1o6bA1 ARG 88 HG3 -0.09 -0.03 -0.12 -0.04 1.67 1.39 1o6bA1 ARG 88 HD2 0.01 0.11 0.10 -0.04 3.22 3.40 1o6bA1 ARG 88 HD3 -0.03 -0.05 -0.06 -0.04 3.22 3.05 1o6bA1 GLY 89 H 0.15 0.10 0.18 -0.55 8.43 8.31 1o6bA1 GLY 89 HA2 0.17 0.17 0.81 -0.51 4.01 4.65 1o6bA1 GLY 89 HA3 0.15 -0.01 0.31 -0.51 4.01 3.95 1o6bA1 LEU 90 H 0.16 0.35 0.15 -0.55 8.37 8.48 1o6bA1 LEU 90 HA 0.11 0.09 0.82 -0.75 4.35 4.62 1o6bA1 LEU 90 HB2 0.13 0.04 -0.05 -0.04 1.64 1.72 1o6bA1 LEU 90 HB3 0.08 0.01 -0.13 -0.04 1.64 1.56 1o6bA1 LEU 90 HG 0.14 -0.01 -0.23 -0.04 1.64 1.50 1o6bA1 LEU 90 HD13 -0.08 0.01 -0.10 -0.04 0.93 0.71 1o6bA1 LEU 90 HD23 -0.15 0.02 -0.07 -0.04 0.89 0.65 1o6bA1 ARG 91 H 0.07 0.05 0.05 -0.55 8.46 8.08 1o6bA1 ARG 91 HA 0.06 0.24 0.72 -0.75 4.34 4.61 1o6bA1 ARG 91 HB2 0.04 0.00 0.10 -0.04 1.90 2.00 1o6bA1 ARG 91 HB3 0.03 0.00 0.17 -0.04 1.80 1.97 1o6bA1 ARG 91 HG2 0.02 0.17 0.10 -0.04 1.67 1.92 1o6bA1 ARG 91 HG3 0.01 0.00 0.11 -0.04 1.67 1.76 1o6bA1 ARG 91 HD2 -0.02 0.00 -0.04 -0.04 3.22 3.12 1o6bA1 ARG 91 HD3 -0.06 0.00 0.09 -0.04 3.22 3.21 1o6bA1 ALA 92 H 0.05 0.02 0.13 -0.55 8.40 8.06 1o6bA1 ALA 92 HA 0.04 0.36 0.98 -0.75 4.34 4.97 1o6bA1 ALA 92 HB3 0.03 0.00 -0.01 -0.04 1.41 1.39 1o6bA1 VAL 93 H 0.02 0.24 0.15 -0.55 8.24 8.10 1o6bA1 VAL 93 HA 0.02 0.14 0.32 -0.75 4.13 3.86 1o6bA1 VAL 93 HB -0.01 0.04 0.18 -0.04 2.12 2.30 1o6bA1 VAL 93 HG13 0.00 -0.01 -0.01 -0.04 0.97 0.92 1o6bA1 VAL 93 HG23 -0.08 0.02 0.06 -0.04 0.95 0.91 1o6bA1 SER 94 H 0.04 0.08 -0.19 -0.55 8.46 7.84 1o6bA1 SER 94 HA 0.06 0.08 0.31 -0.75 4.49 4.19 1o6bA1 SER 94 HB2 0.03 0.03 0.05 -0.04 3.95 4.03 1o6bA1 SER 94 HB3 0.03 0.04 0.08 -0.04 3.93 4.04 1o6bA1 ASP 95 H 0.07 0.60 -0.41 -0.55 8.40 8.11 1o6bA1 ASP 95 HA 0.07 0.05 0.51 -0.75 4.63 4.51 1o6bA1 ASP 95 HB2 0.07 0.19 0.11 -0.04 2.71 3.04 1o6bA1 ASP 95 HB3 0.07 0.05 0.18 -0.04 2.70 2.96 1o6bA1 PHE 96 H 0.20 0.45 -0.36 -0.55 8.34 8.08 1o6bA1 PHE 96 HA -0.11 0.06 0.37 -0.75 4.62 4.19 1o6bA1 PHE 96 HB2 -0.04 0.31 0.24 -0.04 3.15 3.62 1o6bA1 PHE 96 HB3 -0.02 -0.11 0.09 -0.04 3.06 2.98 1o6bA1 PHE 96 HD2 -0.07 -0.02 -0.10 -0.04 7.28 7.05 1o6bA1 PHE 96 HE2 -0.08 0.01 -0.05 -0.04 7.38 7.21 1o6bA1 PHE 96 HZ -0.06 0.01 -0.04 -0.04 7.32 7.20 1o6bA1 GLU 97 H 0.14 0.14 0.01 -0.55 8.60 8.35 1o6bA1 GLU 97 HA -0.04 0.14 0.47 -0.75 4.29 4.10 1o6bA1 GLU 97 HB2 0.09 -0.02 0.13 -0.04 2.09 2.25 1o6bA1 GLU 97 HB3 0.06 0.04 -0.04 -0.04 1.99 2.00 1o6bA1 TYR 98 H 0.13 0.10 -0.16 -0.55 8.29 7.82 1o6bA1 TYR 98 HA -0.03 0.08 0.48 -0.75 4.56 4.33 1o6bA1 TYR 98 HB2 -0.01 -0.01 0.09 -0.04 3.06 3.08 1o6bA1 TYR 98 HB3 -0.02 0.02 0.10 -0.04 2.98 3.04 1o6bA1 TYR 98 HD2 -0.01 0.03 -0.04 -0.04 7.15 7.10 1o6bA1 TYR 98 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.75 1o6bA1 GLU 99 H -0.03 0.27 -0.29 -0.55 8.60 8.01 1o6bA1 GLU 99 HA -0.16 -0.02 0.23 -0.75 4.29 3.59 1o6bA1 GLU 99 HB2 -0.37 0.20 0.16 -0.04 2.09 2.05 1o6bA1 GLU 99 HB3 -0.07 -0.07 0.08 -0.04 1.99 1.90 1o6bA1 GLU 99 HG2 0.09 0.10 0.15 -0.04 2.34 2.64 1o6bA1 GLU 99 HG3 0.03 -0.02 0.05 -0.04 2.34 2.36 1o6bA1 GLN 101 HA -0.06 -0.07 0.35 -0.75 4.36 3.83 1o6bA1 GLN 101 HB2 -0.04 -0.01 0.12 -0.04 2.15 2.18 1o6bA1 GLN 101 HB3 -0.10 0.10 0.14 -0.04 2.02 2.12 1o6bA1 GLN 101 HG2 -0.09 -0.01 -0.25 -0.04 2.40 2.00 1o6bA1 GLN 101 HG3 -0.05 -0.08 -0.07 -0.04 2.39 2.15 1o6bA1 GLN 101 HE21 0.00 0.00 -0.02 -0.04 6.97 6.92 1o6bA1 GLN 101 HE22 -0.03 -0.03 -0.05 -0.04 7.69 7.54 1o6bA1 GLY 102 H -0.23 0.58 -0.57 -0.55 8.43 7.67 1o6bA1 GLY 102 HA2 -0.14 -0.06 0.42 -0.51 4.01 3.72 1o6bA1 GLY 102 HA3 -0.20 0.07 0.33 -0.51 4.01 3.70 1o6bA1 THR 103 H -0.05 0.61 0.22 -0.55 8.28 8.52 1o6bA1 THR 103 HA -0.03 0.03 0.42 -0.75 4.39 4.05 1o6bA1 THR 103 HB 0.08 -0.01 0.06 -0.04 4.32 4.40 1o6bA1 THR 103 HG23 0.08 0.16 -0.03 -0.04 1.22 1.39 1o6bA1 SER 104 H -0.04 0.20 -0.28 -0.55 8.46 7.78 1o6bA1 SER 104 HA -0.02 0.07 0.51 -0.75 4.49 4.30 1o6bA1 SER 104 HB2 -0.04 0.17 0.16 -0.04 3.95 4.21 1o6bA1 SER 104 HB3 -0.02 -0.03 -0.00 -0.04 3.93 3.84 1o6bA1 VAL 105 H -0.05 0.57 -0.10 -0.55 8.24 8.12 1o6bA1 VAL 105 HA -0.03 0.04 0.48 -0.75 4.13 3.86 1o6bA1 VAL 105 HB -0.05 0.11 0.21 -0.04 2.12 2.34 1o6bA1 VAL 105 HG13 -0.03 -0.03 -0.06 -0.04 0.97 0.81 1o6bA1 VAL 105 HG23 -0.03 0.04 0.03 -0.04 0.95 0.94 1o6bA1 ASN 106 H -0.05 0.61 0.03 -0.55 8.53 8.58 1o6bA1 ASN 106 HA -0.04 -0.09 0.28 -0.75 4.76 4.17 1o6bA1 ASN 106 HB2 -0.05 0.08 0.11 -0.04 2.88 2.98 1o6bA1 ASN 106 HB3 -0.06 0.06 -0.02 -0.04 2.79 2.74 1o6bA1 ASN 106 HD21 -0.05 -0.15 -0.03 -0.04 7.03 6.76 1o6bA1 ASN 106 HD22 -0.07 0.07 -0.08 -0.04 7.74 7.62 1o6bA1 ARG 107 H -0.03 0.40 -0.48 -0.55 8.46 7.80 1o6bA1 ARG 107 HA -0.03 0.17 0.30 -0.75 4.34 4.02 1o6bA1 ARG 107 HB2 -0.02 0.06 0.13 -0.04 1.90 2.03 1o6bA1 ARG 107 HB3 -0.02 0.03 0.11 -0.04 1.80 1.88 1o6bA1 ARG 107 HG2 -0.01 -0.04 -0.12 -0.04 1.67 1.46 1o6bA1 ARG 107 HG3 -0.02 0.04 0.08 -0.04 1.67 1.74 1o6bA1 ARG 107 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.19 1o6bA1 ARG 107 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1o6bA1 VAL 108 H -0.02 0.38 -0.21 -0.55 8.24 7.84 1o6bA1 VAL 108 HA -0.01 0.03 0.54 -0.75 4.13 3.94 1o6bA1 VAL 108 HB -0.02 0.06 0.19 -0.04 2.12 2.31 1o6bA1 VAL 108 HG13 -0.01 -0.03 -0.02 -0.04 0.97 0.87 1o6bA1 VAL 108 HG23 -0.01 0.05 0.07 -0.04 0.95 1.01 1o6bA1 LEU 109 H -0.02 0.45 -0.10 -0.55 8.37 8.15 1o6bA1 LEU 109 HA -0.02 0.00 0.31 -0.75 4.35 3.89 1o6bA1 LEU 109 HB2 -0.03 0.04 0.03 -0.04 1.64 1.64 1o6bA1 LEU 109 HB3 -0.02 -0.09 0.02 -0.04 1.64 1.50 1o6bA1 LEU 109 HG -0.02 0.25 0.02 -0.04 1.64 1.84 1o6bA1 LEU 109 HD13 -0.02 -0.05 -0.07 -0.04 0.93 0.75 1o6bA1 LEU 109 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.78 1o6bA1 ASP 110 H -0.03 0.58 -0.36 -0.55 8.40 8.04 1o6bA1 ASP 110 HA -0.03 0.03 0.54 -0.75 4.63 4.42 1o6bA1 ASP 110 HB2 -0.03 0.03 -0.21 -0.04 2.71 2.45 1o6bA1 ASP 110 HB3 -0.04 -0.00 0.12 -0.04 2.70 2.74 1o6bA1 GLU 111 H -0.02 0.15 0.08 -0.55 8.60 8.26 1o6bA1 GLU 111 HA -0.03 0.20 0.58 -0.75 4.29 4.29 1o6bA1 GLU 111 HB2 -0.02 -0.05 0.17 -0.04 2.09 2.15 1o6bA1 GLU 111 HB3 -0.02 0.23 0.17 -0.04 1.99 2.34 1o6bA1 GLU 111 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.30 1o6bA1 GLU 111 HG3 -0.01 0.00 -0.21 -0.04 2.34 2.08 1o6bA1 SER 112 H -0.03 0.01 -0.31 -0.55 8.46 7.59 1o6bA1 SER 112 HA -0.02 0.11 0.63 -0.75 4.49 4.46 1o6bA1 SER 112 HB2 -0.02 0.02 0.09 -0.04 3.95 4.00 1o6bA1 SER 112 HB3 -0.02 -0.06 0.04 -0.04 3.93 3.85 1o6bA1 ILE 113 H -0.05 0.32 -0.36 -0.55 8.25 7.61 1o6bA1 ILE 113 HA -0.09 0.28 0.93 -0.75 4.18 4.55 1o6bA1 ILE 113 HB -0.07 0.01 0.06 -0.04 1.89 1.86 1o6bA1 ILE 113 HG12 -0.07 0.26 -0.00 -0.04 1.49 1.63 1o6bA1 ILE 113 HG13 -0.05 -0.14 -0.26 -0.04 1.21 0.72 1o6bA1 ILE 113 HG23 -0.11 -0.04 -0.38 -0.04 0.93 0.36 1o6bA1 ILE 113 HD13 -0.06 -0.05 -0.09 -0.04 0.88 0.64 1o6bA1 GLU 114 H -0.20 0.63 0.25 -0.55 8.60 8.73 1o6bA1 GLU 114 HA -0.18 0.12 0.74 -0.75 4.29 4.22 1o6bA1 GLU 114 HB2 -0.22 0.06 0.06 -0.04 2.09 1.95 1o6bA1 GLU 114 HB3 -0.72 -0.03 0.09 -0.04 1.99 1.28 1o6bA1 GLU 114 HG2 -0.17 -0.03 -0.02 -0.04 2.34 2.08 1o6bA1 GLU 114 HG3 -0.56 0.02 -0.13 -0.04 2.34 1.63 1o6bA1 THR 115 H -0.19 0.18 0.16 -0.55 8.28 7.88 1o6bA1 THR 115 HA -0.31 0.25 1.13 -0.75 4.39 4.72 1o6bA1 THR 115 HB -0.14 -0.04 0.14 -0.04 4.32 4.24 1o6bA1 THR 115 HG23 -0.57 -0.01 -0.14 -0.04 1.22 0.47 1o6bA1 PHE 116 H -0.21 0.69 0.29 -0.55 8.34 8.55 1o6bA1 PHE 116 HA -0.04 0.15 0.97 -0.75 4.62 4.94 1o6bA1 PHE 116 HB2 -0.01 -0.00 0.08 -0.04 3.15 3.18 1o6bA1 PHE 116 HB3 0.04 0.03 -0.02 -0.04 3.06 3.07 1o6bA1 PHE 116 HD2 0.13 0.02 -0.05 -0.04 7.28 7.34 1o6bA1 PHE 116 HE2 0.15 0.01 -0.06 -0.04 7.38 7.44 1o6bA1 PHE 116 HZ 0.07 0.01 -0.04 -0.04 7.32 7.32 1o6bA1 PHE 117 H 0.31 0.20 0.06 -0.55 8.34 8.36 1o6bA1 PHE 117 HA 0.11 0.45 0.88 -0.75 4.62 5.31 1o6bA1 PHE 117 HB2 0.10 -0.01 0.04 -0.04 3.15 3.25 1o6bA1 PHE 117 HB3 0.09 -0.01 -0.03 -0.04 3.06 3.07 1o6bA1 PHE 117 HD2 0.06 0.03 -0.21 -0.04 7.28 7.13 1o6bA1 PHE 117 HE2 -0.03 -0.00 -0.08 -0.04 7.38 7.22 1o6bA1 PHE 117 HZ -0.09 0.04 -0.03 -0.04 7.32 7.20 1o6bA1 ALA 120 HA 0.09 -0.11 0.18 -0.75 4.34 3.75 1o6bA1 ALA 120 HB3 0.07 -0.03 0.09 -0.04 1.41 1.50 1o6bA1 ASN 121 H 0.07 0.09 0.05 -0.55 8.53 8.19 1o6bA1 ASN 121 HA 0.04 0.25 0.90 -0.75 4.76 5.20 1o6bA1 ASN 121 HB2 0.03 -0.02 0.24 -0.04 2.88 3.10 1o6bA1 ASN 121 HB3 0.05 0.09 0.09 -0.04 2.79 2.97 1o6bA1 ASN 121 HD21 0.05 0.01 0.00 -0.04 7.03 7.04 1o6bA1 ASN 121 HD22 0.04 0.02 0.04 -0.04 7.74 7.80 1o6bA1 ASN 122 H 0.04 0.15 -0.18 -0.55 8.53 8.00 1o6bA1 ASN 122 HA -0.01 0.23 0.61 -0.75 4.76 4.84 1o6bA1 ASN 122 HB2 -0.04 -0.02 0.18 -0.04 2.88 2.96 1o6bA1 ASN 122 HB3 0.01 0.18 -0.21 -0.04 2.79 2.73 1o6bA1 ASN 122 HD21 0.17 0.03 -0.04 -0.04 7.03 7.15 1o6bA1 ASN 122 HD22 0.01 0.09 -0.01 -0.04 7.74 7.80 1o6bA1 GLN 123 H -0.15 0.21 0.13 -0.55 8.47 8.12 1o6bA1 GLN 123 HA -0.02 0.14 0.34 -0.75 4.36 4.06 1o6bA1 GLN 123 HB2 -0.13 0.05 0.15 -0.04 2.15 2.17 1o6bA1 GLN 123 HB3 -0.14 0.04 0.14 -0.04 2.02 2.01 1o6bA1 GLN 123 HG2 -0.50 -0.04 0.08 -0.04 2.40 1.89 1o6bA1 GLN 123 HG3 -1.28 0.02 -0.18 -0.04 2.39 0.91 1o6bA1 GLN 123 HE21 -0.10 0.03 0.00 -0.04 6.97 6.87 1o6bA1 GLN 123 HE22 -0.17 -0.01 0.02 -0.04 7.69 7.48 1o6bA1 TYR 124 H -0.09 0.07 -0.38 -0.55 8.29 7.35 1o6bA1 TYR 124 HA 0.04 0.21 0.58 -0.75 4.56 4.63 1o6bA1 TYR 124 HB2 0.02 0.04 -0.03 -0.04 3.06 3.06 1o6bA1 TYR 124 HB3 -0.03 -0.10 0.04 -0.04 2.98 2.85 1o6bA1 TYR 124 HD2 0.07 0.02 -0.07 -0.04 7.15 7.12 1o6bA1 TYR 124 HE2 0.06 0.11 -0.05 -0.04 6.85 6.93 1o6bA1 SER 125 H 0.10 0.39 -0.18 -0.55 8.46 8.22 1o6bA1 SER 125 HA 0.05 0.04 0.33 -0.75 4.49 4.16 1o6bA1 SER 125 HB2 0.06 0.14 0.17 -0.04 3.95 4.28 1o6bA1 SER 125 HB3 0.07 -0.04 0.06 -0.04 3.93 3.98 1o6bA1 PHE 126 H 0.33 0.11 -0.32 -0.55 8.34 7.91 1o6bA1 PHE 126 HA -0.01 0.11 0.51 -0.75 4.62 4.47 1o6bA1 PHE 126 HB2 -0.02 -0.01 0.08 -0.04 3.15 3.16 1o6bA1 PHE 126 HB3 -0.01 0.00 0.05 -0.04 3.06 3.06 1o6bA1 PHE 126 HD2 -0.04 0.03 -0.06 -0.04 7.28 7.16 1o6bA1 PHE 126 HE2 -0.09 0.04 -0.02 -0.04 7.38 7.27 1o6bA1 PHE 126 HZ 0.24 -0.02 -0.07 -0.04 7.32 7.43 1o6bA1 LEU 127 H -0.55 0.42 -0.20 -0.55 8.37 7.49 1o6bA1 LEU 127 HA -0.54 0.14 0.70 -0.75 4.35 3.89 1o6bA1 SER 128 H -0.25 0.25 0.25 -0.55 8.46 8.17 1o6bA1 SER 128 HA -0.14 0.16 0.67 -0.75 4.49 4.43 1o6bA1 SER 128 HB2 -0.04 -0.05 0.13 -0.04 3.95 3.95 1o6bA1 SER 128 HB3 -0.07 0.24 -0.17 -0.04 3.93 3.89 1o6bA1 SER 129 H 0.01 0.20 0.16 -0.55 8.46 8.28 1o6bA1 SER 129 HA 0.06 0.12 0.28 -0.75 4.49 4.20 1o6bA1 SER 129 HB2 0.10 -0.07 0.11 -0.04 3.95 4.05 1o6bA1 SER 129 HB3 0.10 0.29 -0.13 -0.04 3.93 4.14 1o6bA1 SER 130 H 0.01 0.04 -0.12 -0.55 8.46 7.85 1o6bA1 SER 130 HA 0.03 0.15 0.43 -0.75 4.49 4.35 1o6bA1 SER 130 HB2 -0.00 -0.05 0.05 -0.04 3.95 3.91 1o6bA1 SER 130 HB3 0.01 0.08 -0.09 -0.04 3.93 3.89 1o6bA1 ILE 131 H -0.03 0.05 -0.20 -0.55 8.25 7.52 1o6bA1 ILE 131 HA 0.02 0.09 0.45 -0.75 4.18 3.98 1o6bA1 ILE 131 HB -0.13 -0.06 0.17 -0.04 1.89 1.83 1o6bA1 ILE 131 HG12 -0.00 0.05 0.04 -0.04 1.49 1.53 1o6bA1 ILE 131 HG13 -0.02 -0.07 0.02 -0.04 1.21 1.10 1o6bA1 ILE 131 HG23 -0.12 0.02 -0.12 -0.04 0.93 0.66 1o6bA1 ILE 131 HD13 -0.05 -0.00 0.05 -0.04 0.88 0.84 1o6bA1 VAL 132 H -0.00 0.42 -0.16 -0.55 8.24 7.95 1o6bA1 VAL 132 HA 0.17 0.03 0.42 -0.75 4.13 4.00 1o6bA1 VAL 132 HB 0.20 -0.04 0.05 -0.04 2.12 2.29 1o6bA1 VAL 132 HG13 0.01 0.06 -0.02 -0.04 0.97 0.97 1o6bA1 VAL 132 HG23 0.11 0.04 -0.06 -0.04 0.95 1.00 1o6bA1 LYS 133 H 0.09 0.61 -0.02 -0.55 8.42 8.54 1o6bA1 LYS 133 HA 0.19 0.01 0.31 -0.75 4.32 4.08 1o6bA1 LYS 133 HB2 0.08 0.04 0.16 -0.04 1.87 2.11 1o6bA1 LYS 133 HB3 0.16 -0.01 0.04 -0.04 1.79 1.93 1o6bA1 LYS 133 HG2 0.18 -0.06 0.04 -0.04 1.46 1.57 1o6bA1 LYS 133 HG3 0.13 0.15 0.18 -0.04 1.46 1.87 1o6bA1 LYS 133 HD2 0.03 -0.02 0.02 -0.04 1.69 1.68 1o6bA1 LYS 133 HD3 0.09 -0.02 0.00 -0.04 1.68 1.71 1o6bA1 LYS 133 HE2 0.07 -0.02 -0.14 -0.04 2.99 2.87 1o6bA1 LYS 133 HE3 0.05 -0.04 -0.01 -0.04 2.99 2.94 1o6bA1 GLU 134 H 0.05 0.47 -0.15 -0.55 8.60 8.43 1o6bA1 GLU 134 HA -0.04 0.05 0.41 -0.75 4.29 3.96 1o6bA1 GLU 134 HB2 0.08 0.05 0.14 -0.04 2.09 2.31 1o6bA1 GLU 134 HB3 0.15 -0.01 -0.16 -0.04 1.99 1.93 1o6bA1 GLU 134 HG2 0.06 0.03 0.04 -0.04 2.34 2.43 1o6bA1 GLU 134 HG3 0.07 -0.06 -0.03 -0.04 2.34 2.28 1o6bA1 VAL 135 H 0.09 0.56 -0.06 -0.55 8.24 8.28 1o6bA1 VAL 135 HA 0.13 0.02 0.46 -0.75 4.13 3.99 1o6bA1 VAL 135 HB 0.19 0.09 0.12 -0.04 2.12 2.48 1o6bA1 VAL 135 HG13 0.16 0.03 -0.33 -0.04 0.97 0.80 1o6bA1 VAL 135 HG23 0.21 0.01 0.03 -0.04 0.95 1.16 1o6bA1 ALA 136 H 0.06 0.65 -0.15 -0.55 8.40 8.41 1o6bA1 ALA 136 HA 0.01 0.04 0.18 -0.75 4.34 3.81 1o6bA1 ALA 136 HB3 0.16 0.00 0.03 -0.04 1.41 1.56 1o6bA1 ARG 137 H -0.42 0.54 -0.18 -0.55 8.46 7.85 1o6bA1 ARG 137 HA -1.45 0.03 0.47 -0.75 4.34 2.63 1o6bA1 ARG 137 HB2 -1.02 -0.02 0.15 -0.04 1.90 0.97 1o6bA1 ARG 137 HB3 -0.72 0.09 0.22 -0.04 1.80 1.35 1o6bA1 ARG 137 HG2 -1.33 0.01 -0.18 -0.04 1.67 0.13 1o6bA1 ARG 137 HG3 -0.64 -0.02 0.07 -0.04 1.67 1.04 1o6bA1 ARG 137 HD2 -0.48 -0.01 0.01 -0.04 3.22 2.70 1o6bA1 ARG 137 HD3 -0.36 -0.04 -0.01 -0.04 3.22 2.76 1o6bA1 TYR 138 H -0.22 0.46 -0.31 -0.55 8.29 7.66 1o6bA1 TYR 138 HA -0.09 0.16 0.91 -0.75 4.56 4.78 1o6bA1 TYR 138 HB2 -0.04 0.03 0.12 -0.04 3.06 3.14 1o6bA1 TYR 138 HB3 -0.03 -0.08 0.18 -0.04 2.98 3.01 1o6bA1 TYR 138 HD2 -0.04 0.06 0.01 -0.04 7.15 7.13 1o6bA1 TYR 138 HE2 -0.03 -0.05 -0.02 -0.04 6.85 6.71 1o6bA1 ASP 139 H -0.09 0.47 -0.33 -0.55 8.40 7.90 1o6bA1 ASP 139 HA -0.00 0.05 0.31 -0.75 4.63 4.23 1o6bA1 ASP 139 HB2 0.02 -0.01 -0.39 -0.04 2.71 2.28 1o6bA1 ASP 139 HB3 0.03 0.07 0.09 -0.04 2.70 2.85 1o6bA1 GLY 140 H 0.04 0.46 -0.22 -0.55 8.43 8.17 1o6bA1 GLY 140 HA2 0.04 0.11 0.63 -0.51 4.01 4.29 1o6bA1 GLY 140 HA3 0.07 -0.03 0.23 -0.51 4.01 3.76 1o6bA1 SER 141 H 0.02 0.12 0.13 -0.55 8.46 8.18 1o6bA1 SER 141 HA -0.02 0.17 0.61 -0.75 4.49 4.49 1o6bA1 SER 141 HB2 -0.02 0.10 0.09 -0.04 3.95 4.08 1o6bA1 SER 141 HB3 -0.06 0.01 0.12 -0.04 3.93 3.96 1o6bA1 VAL 142 H -0.05 0.20 0.15 -0.55 8.24 7.99 1o6bA1 VAL 142 HA -0.39 0.22 0.85 -0.75 4.13 4.06 1o6bA1 VAL 142 HB 0.10 -0.09 0.13 -0.04 2.12 2.21 1o6bA1 VAL 142 HG13 0.18 0.06 -0.17 -0.04 0.97 0.99 1o6bA1 VAL 142 HG23 0.03 0.03 -0.07 -0.04 0.95 0.90 1o6bA1 SER 143 H -0.14 0.12 -0.00 -0.55 8.46 7.90 1o6bA1 SER 143 HA -0.05 0.16 0.36 -0.75 4.49 4.22 1o6bA1 SER 143 HB2 0.00 0.06 0.06 -0.04 3.95 4.04 1o6bA1 SER 143 HB3 -0.03 0.01 0.10 -0.04 3.93 3.97 1o6bA1 GLU 144 H -0.34 0.08 -0.29 -0.55 8.60 7.50 1o6bA1 GLU 144 HA 0.15 0.18 0.65 -0.75 4.29 4.52 1o6bA1 GLU 144 HB2 -0.24 -0.01 -0.03 -0.04 2.09 1.76 1o6bA1 GLU 144 HB3 0.23 0.02 0.02 -0.04 1.99 2.23 1o6bA1 GLU 144 HG2 0.07 0.05 -0.00 -0.04 2.34 2.41 1o6bA1 GLU 144 HG3 -0.03 -0.06 -0.06 -0.04 2.34 2.16 1o6bA1 PHE 145 H -0.18 0.37 -0.39 -0.55 8.34 7.59 1o6bA1 PHE 145 HA 0.19 0.19 0.95 -0.75 4.62 5.20 1o6bA1 PHE 145 HB2 -0.00 0.09 -0.01 -0.04 3.15 3.19 1o6bA1 PHE 145 HB3 -0.02 -0.12 0.02 -0.04 3.06 2.90 1o6bA1 PHE 145 HD2 0.16 0.06 -0.22 -0.04 7.28 7.24 1o6bA1 PHE 145 HE2 0.25 0.06 -0.06 -0.04 7.38 7.58 1o6bA1 PHE 145 HZ 0.19 0.03 -0.03 -0.04 7.32 7.47 1o6bA1 VAL 146 H -0.13 0.46 0.12 -0.55 8.24 8.13 1o6bA1 VAL 146 HA -0.68 0.00 0.83 -0.75 4.13 3.52 1o6bA1 VAL 146 HB -0.19 0.07 0.09 -0.04 2.12 2.05 1o6bA1 VAL 146 HG13 -0.00 -0.03 -0.17 -0.04 0.97 0.72 1o6bA1 VAL 146 HG23 -0.07 0.06 -0.19 -0.04 0.95 0.72 1o6bA1 PRO 147 HA -0.06 0.20 0.48 -0.51 4.44 4.55 1o6bA1 PRO 147 HB2 -0.09 -0.17 -0.02 -0.04 2.28 1.96 1o6bA1 PRO 147 HB3 -0.00 0.15 0.11 -0.04 2.02 2.23 1o6bA1 PRO 147 HG2 -0.12 0.07 -0.03 -0.04 2.03 1.91 1o6bA1 PRO 147 HG3 -0.09 0.11 -0.02 -0.04 2.03 1.99 1o6bA1 PRO 147 HD2 -0.26 0.17 0.13 -0.04 3.68 3.68 1o6bA1 PRO 147 HD3 -0.61 0.05 0.03 -0.04 3.65 3.08 1o6bA1 PRO 148 HA -0.01 0.07 0.39 -0.51 4.44 4.38 1o6bA1 PRO 148 HB2 0.00 0.04 0.06 -0.04 2.28 2.35 1o6bA1 PRO 148 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 1o6bA1 PRO 148 HG2 0.03 0.09 0.10 -0.04 2.03 2.21 1o6bA1 PRO 148 HG3 0.04 0.09 0.12 -0.04 2.03 2.24 1o6bA1 PRO 148 HD2 0.03 0.12 0.22 -0.04 3.68 4.01 1o6bA1 PRO 148 HD3 0.09 0.20 0.25 -0.04 3.65 4.15 1o6bA1 GLU 149 H -0.03 0.17 -0.19 -0.55 8.60 8.00 1o6bA1 GLU 149 HA -0.03 0.09 0.37 -0.75 4.29 3.97 1o6bA1 GLU 149 HB2 -0.06 -0.00 -0.04 -0.04 2.09 1.94 1o6bA1 GLU 149 HB3 -0.05 0.03 -0.03 -0.04 1.99 1.90 1o6bA1 GLU 149 HG2 -0.03 0.07 -0.03 -0.04 2.34 2.30 1o6bA1 GLU 149 HG3 -0.02 0.01 -0.00 -0.04 2.34 2.28 1o6bA1 VAL 150 H -0.09 0.23 -0.35 -0.55 8.24 7.48 1o6bA1 VAL 150 HA -0.13 0.05 0.57 -0.75 4.13 3.87 1o6bA1 VAL 150 HB -0.12 0.09 0.04 -0.04 2.12 2.09 1o6bA1 VAL 150 HG13 -0.07 0.03 -0.12 -0.04 0.97 0.76 1o6bA1 VAL 150 HG23 -0.14 0.03 -0.01 -0.04 0.95 0.78 1o6bA1 GLU 151 H -0.05 0.50 -0.16 -0.55 8.60 8.35 1o6bA1 GLU 151 HA 0.03 0.01 0.36 -0.75 4.29 3.93 1o6bA1 GLU 151 HB2 -0.03 0.04 -0.04 -0.04 2.09 2.02 1o6bA1 GLU 151 HB3 -0.01 0.16 0.13 -0.04 1.99 2.22 1o6bA1 GLU 151 HG2 0.01 0.05 -0.17 -0.04 2.34 2.19 1o6bA1 GLU 151 HG3 0.01 -0.05 -0.01 -0.04 2.34 2.25 1o6bA1 LEU 152 H -0.00 0.47 -0.24 -0.55 8.37 8.06 1o6bA1 LEU 152 HA 0.03 0.04 0.40 -0.75 4.35 4.06 1o6bA1 LEU 152 HB2 0.01 0.01 0.08 -0.04 1.64 1.69 1o6bA1 LEU 152 HB3 -0.00 0.09 0.14 -0.04 1.64 1.82 1o6bA1 LEU 152 HG 0.02 -0.01 -0.19 -0.04 1.64 1.42 1o6bA1 LEU 152 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 1o6bA1 LEU 152 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 1o6bA1 ALA 153 H -0.01 0.46 -0.13 -0.55 8.40 8.17 1o6bA1 ALA 153 HA 0.06 0.01 0.41 -0.75 4.34 4.06 1o6bA1 ALA 153 HB3 -0.06 0.00 0.12 -0.04 1.41 1.43 1o6bA1 LEU 154 H 0.12 0.57 -0.27 -0.55 8.37 8.24 1o6bA1 LEU 154 HA 0.19 -0.00 0.51 -0.75 4.35 4.29 1o6bA1 LEU 154 HB2 0.16 0.15 0.11 -0.04 1.64 2.01 1o6bA1 LEU 154 HB3 0.29 -0.01 -0.06 -0.04 1.64 1.82 1o6bA1 LEU 154 HG 0.27 0.00 -0.02 -0.04 1.64 1.85 1o6bA1 LEU 154 HD13 0.14 -0.02 -0.13 -0.04 0.93 0.87 1o6bA1 LEU 154 HD23 0.31 -0.01 -0.05 -0.04 0.89 1.11 1o6bA1 GLN 155 H 0.10 0.44 -0.09 -0.55 8.47 8.38 1o6bA1 GLN 155 HA 0.14 0.07 0.48 -0.75 4.36 4.29 1o6bA1 GLN 155 HB2 0.06 0.07 0.17 -0.04 2.15 2.41 1o6bA1 GLN 155 HB3 0.06 -0.03 0.01 -0.04 2.02 2.02 1o6bA1 GLN 155 HG2 0.06 0.00 0.03 -0.04 2.40 2.45 1o6bA1 GLN 155 HG3 0.07 0.19 0.09 -0.04 2.39 2.70 1o6bA1 GLN 155 HE21 0.02 -0.05 -0.06 -0.04 6.97 6.84 1o6bA1 GLN 155 HE22 0.03 -0.02 -0.06 -0.04 7.69 7.60 1o6bA1 GLN 156 H 0.06 0.56 -0.13 -0.55 8.47 8.42 1o6bA1 GLN 156 HA 0.04 0.03 0.46 -0.75 4.36 4.13 1o6bA1 GLN 156 HB2 0.06 0.08 0.16 -0.04 2.15 2.41 1o6bA1 GLN 156 HB3 0.03 -0.06 -0.00 -0.04 2.02 1.95 1o6bA1 GLN 156 HG2 0.03 -0.03 0.00 -0.04 2.40 2.36 1o6bA1 GLN 156 HG3 0.04 0.10 0.04 -0.04 2.39 2.52 1o6bA1 GLN 156 HE21 0.01 -0.04 -0.06 -0.04 6.97 6.85 1o6bA1 GLN 156 HE22 0.02 -0.00 -0.04 -0.04 7.69 7.62 1o6bA1 LYS 157 H 0.01 0.62 -0.05 -0.55 8.42 8.44 1o6bA1 LYS 157 HA -0.12 -0.01 0.47 -0.75 4.32 3.91 1o6bA1 LYS 157 HB2 -0.33 -0.08 0.09 -0.04 1.87 1.50 1o6bA1 LYS 157 HB3 -0.45 0.04 0.19 -0.04 1.79 1.53 1o6bA1 LYS 157 HG2 -1.28 -0.09 -0.10 -0.04 1.46 -0.05 1o6bA1 LYS 157 HG3 -1.06 0.08 -0.41 -0.04 1.46 0.03 1o6bA1 LYS 157 HD2 -0.76 0.06 -0.03 -0.04 1.69 0.92 1o6bA1 LYS 157 HD3 -0.29 -0.00 0.05 -0.04 1.68 1.40 1o6bA1 LYS 157 HE2 -0.28 -0.02 0.02 -0.04 2.99 2.67 1o6bA1 LYS 157 HE3 -1.08 -0.07 -0.09 -0.04 2.99 1.70 1o6bA1 PHE 158 H -0.03 0.60 -0.10 -0.55 8.34 8.25 1o6bA1 PHE 158 HA 0.14 0.10 0.50 -0.75 4.62 4.60 1o6bA1 PHE 158 HB2 0.00 0.08 0.10 -0.04 3.15 3.29 1o6bA1 PHE 158 HB3 0.01 0.00 0.13 -0.04 3.06 3.16 1o6bA1 PHE 158 HD2 0.08 0.10 -0.02 -0.04 7.28 7.40 1o6bA1 PHE 158 HE2 -0.08 -0.08 -0.02 -0.04 7.38 7.15 1o6bA1 PHE 158 HZ -0.16 -0.07 -0.00 -0.04 7.32 7.05 1o6bA1 ARG 159 H 0.08 0.22 -0.56 -0.55 8.46 7.65 1o6bA1 ARG 159 HA 0.07 0.06 0.64 -0.75 4.34 4.36 1o6bA1 ARG 159 HB2 0.04 0.09 0.14 -0.04 1.90 2.13 1o6bA1 ARG 159 HB3 0.03 -0.12 0.04 -0.04 1.80 1.71 1o6bA1 ARG 159 HG2 0.05 -0.03 0.04 -0.04 1.67 1.69 1o6bA1 ARG 159 HG3 0.06 0.15 0.02 -0.04 1.67 1.87 1o6bA1 ARG 159 HD2 0.03 -0.05 0.01 -0.04 3.22 3.16 1o6bA1 ARG 159 HD3 0.03 -0.06 -0.01 -0.04 3.22 3.14 1o6bA1 GLN 160 H 0.04 0.35 -0.25 -0.55 8.47 8.06 1o6bA1 GLN 160 HA -0.00 0.02 0.73 -0.75 4.36 4.36 1o6bA1 GLN 160 HB2 -0.01 -0.01 0.17 -0.04 2.15 2.26 1o6bA1 GLN 160 HB3 0.00 -0.09 0.09 -0.04 2.02 1.99 1o6bA1 GLN 160 HG2 -0.00 0.09 0.17 -0.04 2.40 2.62 1o6bA1 GLN 160 HG3 0.04 0.22 0.18 -0.04 2.39 2.80 1o6bA1 GLY 161 H -0.04 0.01 0.19 -0.55 8.43 8.04 1o6bA1 GLY 161 HA2 -0.15 0.21 0.76 -0.51 4.01 4.31 1o6bA1 GLY 161 HA3 -0.08 -0.07 0.36 -0.51 4.01 3.72 1o6bA1 GLY 162 H -0.27 0.38 0.23 -0.55 8.43 8.22 1o6bA1 GLY 162 HA2 -0.09 0.03 0.33 -0.51 4.01 3.76 1o6bA1 GLY 162 HA3 -0.17 0.10 0.38 -0.51 4.01 3.82 1o6bA1 SER 163 H 0.04 0.17 0.09 -0.55 8.46 8.21 1o6bA1 SER 163 HA -0.00 0.09 0.40 -0.75 4.49 4.22 1o6bA1 SER 163 HB2 0.03 0.01 0.20 -0.04 3.95 4.15 1o6bA1 SER 163 HB3 0.01 -0.01 0.12 -0.04 3.93 4.01 1o6bA1 HIS 164 H -0.26 0.21 -1.35 -0.55 8.41 6.47 1o6bA1 HIS 164 HA 0.03 0.21 0.69 -0.75 4.63 4.81 1o6bA1 HIS 164 HB2 0.19 0.04 0.00 -0.04 3.26 3.45 1o6bA1 HIS 164 HB3 0.03 -0.00 -0.18 -0.04 3.20 3.00 1o6bA1 HIS 164 HD2 0.23 0.03 -0.04 -0.04 6.97 7.14 1o6bA1 HIS 164 HE1 -0.15 -0.03 -0.13 -0.04 7.75 7.39