============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 13 0.840 34.154 -30.053 -80.518 -99.200 -91.000 PHE 17 1.000 34.774 -38.784 -72.217 -99.200 -91.000 HIS 23 0.900 31.310 -39.907 -55.225 -99.200 -91.000 PHE 25 1.000 23.787 -42.793 -63.934 -99.200 -91.000 TYR 50 0.840 46.421 -30.264 -76.799 -99.200 -91.000 TYR 56 0.840 33.466 -28.874 -74.335 -99.200 -91.000 PHE 57 1.000 26.647 -29.597 -79.330 -99.200 -91.000 TYR 59 0.840 23.919 -38.202 -80.310 -99.200 -91.000 PHE 67 1.000 19.655 -43.163 -72.778 -99.200 -91.000 HIS 78 0.900 24.105 -32.216 -65.926 -99.200 -91.000 PHE 87 1.000 19.695 -43.557 -67.720 -99.200 -91.000 TYR 88 0.840 21.493 -51.076 -63.354 -99.200 -91.000 TYR 99 0.840 32.739 -24.291 -75.211 -99.200 -91.000 TYR 106 0.840 25.634 -21.446 -57.143 -99.200 -91.000 HIS 117 0.900 15.396 -28.284 -66.648 -99.200 -91.000 TYR 132 0.840 26.867 -31.079 -84.835 -99.200 -91.000 TYR 135 0.840 30.188 -38.328 -85.212 -99.200 -91.000 PHE 140 1.000 34.028 -44.897 -77.730 -99.200 -91.000 PHE 141 1.000 27.826 -43.726 -78.518 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n05A1 PRO 10 HA -0.03 -0.14 0.24 -0.51 4.44 4.00 1n05A1 PRO 10 HB2 -0.04 0.20 0.01 -0.04 2.28 2.41 1n05A1 PRO 10 HB3 -0.02 -0.06 0.09 -0.04 2.02 1.99 1n05A1 PRO 10 HG2 -0.05 0.04 0.02 -0.04 2.03 1.99 1n05A1 PRO 10 HG3 -0.03 -0.01 0.05 -0.04 2.03 2.01 1n05A1 PRO 10 HD2 -0.04 -0.00 0.04 -0.04 3.68 3.64 1n05A1 PRO 10 HD3 -0.02 -0.04 0.05 -0.04 3.65 3.59 1n05A1 GLU 11 H -0.04 0.08 0.11 -0.55 8.60 8.20 1n05A1 GLU 11 HA -0.06 0.10 0.47 -0.75 4.29 4.04 1n05A1 GLU 11 HB2 -0.04 -0.03 0.09 -0.04 2.09 2.07 1n05A1 GLU 11 HB3 -0.04 -0.02 0.07 -0.04 1.99 1.96 1n05A1 GLU 11 HG2 -0.06 0.05 -0.03 -0.04 2.34 2.25 1n05A1 GLU 11 HG3 -0.05 -0.00 0.06 -0.04 2.34 2.31 1n05A1 ILE 12 H -0.06 0.10 -0.13 -0.55 8.25 7.60 1n05A1 ILE 12 HA -0.16 0.23 0.75 -0.75 4.18 4.25 1n05A1 ILE 12 HB -0.08 -0.02 -0.21 -0.04 1.89 1.54 1n05A1 ILE 12 HG12 -0.11 0.15 -0.06 -0.04 1.49 1.44 1n05A1 ILE 12 HG13 -0.18 0.00 0.05 -0.04 1.21 1.04 1n05A1 ILE 12 HG23 -0.04 -0.03 -0.13 -0.04 0.93 0.69 1n05A1 ILE 12 HD13 -0.07 -0.01 -0.07 -0.04 0.88 0.69 1n05A1 VAL 13 H -0.21 0.28 0.19 -0.55 8.24 7.94 1n05A1 VAL 13 HA -0.03 0.10 0.80 -0.75 4.13 4.25 1n05A1 VAL 13 HB 0.02 0.05 0.18 -0.04 2.12 2.33 1n05A1 VAL 13 HG13 -0.08 0.01 -0.15 -0.04 0.97 0.70 1n05A1 VAL 13 HG23 -0.25 -0.03 -0.13 -0.04 0.95 0.50 1n05A1 GLY 14 H 0.09 0.05 0.13 -0.55 8.43 8.14 1n05A1 GLY 14 HA2 0.18 -0.03 0.45 -0.51 4.01 4.10 1n05A1 GLY 14 HA3 0.26 0.14 0.49 -0.51 4.01 4.39 1n05A1 PRO 15 HA 0.11 0.02 0.43 -0.51 4.44 4.50 1n05A1 PRO 15 HB2 0.11 -0.08 0.11 -0.04 2.28 2.38 1n05A1 PRO 15 HB3 0.10 -0.02 0.14 -0.04 2.02 2.20 1n05A1 PRO 15 HG2 0.16 0.31 0.08 -0.04 2.03 2.55 1n05A1 PRO 15 HG3 0.13 0.03 0.12 -0.04 2.03 2.27 1n05A1 PRO 15 HD2 0.21 0.11 0.25 -0.04 3.68 4.21 1n05A1 PRO 15 HD3 0.15 0.05 0.21 -0.04 3.65 4.02 1n05A1 GLU 16 H 0.11 0.04 0.15 -0.55 8.60 8.36 1n05A1 GLU 16 HA 0.18 0.11 0.40 -0.75 4.29 4.22 1n05A1 GLU 16 HB2 0.08 -0.06 0.17 -0.04 2.09 2.24 1n05A1 GLU 16 HB3 0.09 -0.01 -0.04 -0.04 1.99 1.99 1n05A1 GLU 16 HG2 0.07 0.02 0.08 -0.04 2.34 2.47 1n05A1 GLU 16 HG3 0.06 -0.02 0.05 -0.04 2.34 2.38 1n05A1 LYS 17 H 0.09 0.03 -0.16 -0.55 8.42 7.83 1n05A1 LYS 17 HA 0.01 0.18 1.05 -0.75 4.32 4.81 1n05A1 LYS 17 HB2 0.01 0.12 -0.05 -0.04 1.87 1.91 1n05A1 LYS 17 HB3 0.04 -0.04 -0.04 -0.04 1.79 1.71 1n05A1 LYS 17 HG2 0.05 0.01 -0.06 -0.04 1.46 1.41 1n05A1 LYS 17 HG3 0.03 0.03 -0.09 -0.04 1.46 1.39 1n05A1 LYS 17 HD2 0.04 0.02 -0.03 -0.04 1.69 1.68 1n05A1 LYS 17 HD3 0.06 -0.11 -0.08 -0.04 1.68 1.52 1n05A1 LYS 17 HE2 0.04 0.04 -0.00 -0.04 2.99 3.03 1n05A1 LYS 17 HE3 0.05 -0.01 0.02 -0.04 2.99 3.01 1n05A1 VAL 18 H -0.15 0.10 0.06 -0.55 8.24 7.70 1n05A1 VAL 18 HA -0.20 0.16 0.55 -0.75 4.13 3.89 1n05A1 VAL 18 HB -0.01 -0.04 0.14 -0.04 2.12 2.17 1n05A1 VAL 18 HG13 -0.26 0.05 -0.27 -0.04 0.97 0.45 1n05A1 VAL 18 HG23 -0.73 0.00 -0.10 -0.04 0.95 0.08 1n05A1 GLN 19 H 0.07 0.29 0.21 -0.55 8.47 8.50 1n05A1 GLN 19 HA 0.02 0.14 0.74 -0.75 4.36 4.50 1n05A1 GLN 19 HB2 0.04 0.05 -0.05 -0.04 2.15 2.15 1n05A1 GLN 19 HB3 0.01 -0.10 0.11 -0.04 2.02 2.00 1n05A1 GLN 19 HG2 0.02 0.04 -0.18 -0.04 2.40 2.25 1n05A1 GLN 19 HG3 0.02 -0.06 -0.85 -0.04 2.39 1.47 1n05A1 GLN 19 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.88 1n05A1 GLN 19 HE22 0.02 0.01 -0.06 -0.04 7.69 7.63 1n05A1 SER 20 H -0.02 0.02 0.13 -0.55 8.46 8.05 1n05A1 SER 20 HA -0.11 0.07 0.18 -0.75 4.49 3.88 1n05A1 SER 20 HB2 -0.05 -0.05 0.07 -0.04 3.95 3.89 1n05A1 SER 20 HB3 -0.09 0.01 0.01 -0.04 3.93 3.83 1n05A1 PRO 21 HA -0.20 0.00 0.30 -0.51 4.44 4.02 1n05A1 PRO 21 HB2 -0.67 0.04 -0.09 -0.04 2.28 1.51 1n05A1 PRO 21 HB3 -0.24 -0.01 0.06 -0.04 2.02 1.79 1n05A1 PRO 21 HG2 -0.29 0.01 0.05 -0.04 2.03 1.76 1n05A1 PRO 21 HG3 -0.18 -0.01 0.04 -0.04 2.03 1.84 1n05A1 PRO 21 HD2 -0.50 0.06 0.17 -0.04 3.68 3.36 1n05A1 PRO 21 HD3 -0.13 0.15 0.61 -0.04 3.65 4.24 1n05A1 TYR 22 H -0.25 0.52 0.00 -0.55 8.29 8.01 1n05A1 TYR 22 HA -0.09 0.11 0.60 -0.75 4.56 4.42 1n05A1 TYR 22 HB2 -0.11 0.01 0.01 -0.04 3.06 2.93 1n05A1 TYR 22 HB3 -0.17 0.02 0.06 -0.04 2.98 2.85 1n05A1 TYR 22 HD2 -0.03 0.11 -0.16 -0.04 7.15 7.02 1n05A1 TYR 22 HE2 0.12 -0.01 -0.12 -0.04 6.85 6.80 1n05A1 PRO 23 HA -0.00 0.28 0.45 -0.51 4.44 4.66 1n05A1 PRO 23 HB2 -0.25 -0.04 -0.08 -0.04 2.28 1.87 1n05A1 PRO 23 HB3 -0.61 0.03 0.02 -0.04 2.02 1.42 1n05A1 PRO 23 HG2 -0.07 -0.03 -0.04 -0.04 2.03 1.84 1n05A1 PRO 23 HG3 -0.03 -0.00 0.01 -0.04 2.03 1.97 1n05A1 PRO 23 HD2 -0.02 0.05 0.25 -0.04 3.68 3.93 1n05A1 PRO 23 HD3 -0.07 0.11 0.06 -0.04 3.65 3.71 1n05A1 ILE 24 H -0.03 0.42 0.24 -0.55 8.25 8.33 1n05A1 ILE 24 HA -0.05 0.19 0.93 -0.75 4.18 4.49 1n05A1 ILE 24 HB 0.07 -0.14 0.15 -0.04 1.89 1.92 1n05A1 ILE 24 HG12 -0.07 0.12 -0.01 -0.04 1.49 1.50 1n05A1 ILE 24 HG13 -0.01 -0.07 -0.33 -0.04 1.21 0.77 1n05A1 ILE 24 HG23 0.06 0.01 -0.11 -0.04 0.93 0.85 1n05A1 ILE 24 HD13 -0.08 -0.01 -0.09 -0.04 0.88 0.66 1n05A1 ARG 25 H -0.14 0.19 0.13 -0.55 8.46 8.09 1n05A1 ARG 25 HA -0.28 0.32 1.05 -0.75 4.34 4.68 1n05A1 ARG 25 HB2 -0.59 -0.03 0.09 -0.04 1.90 1.34 1n05A1 ARG 25 HB3 -1.68 0.01 0.02 -0.04 1.80 0.10 1n05A1 ARG 25 HG2 -0.36 0.03 -0.12 -0.04 1.67 1.18 1n05A1 ARG 25 HG3 -0.27 0.02 -0.13 -0.04 1.67 1.25 1n05A1 ARG 25 HD2 -0.39 0.00 -0.03 -0.04 3.22 2.76 1n05A1 ARG 25 HD3 -0.82 -0.03 -0.05 -0.04 3.22 2.29 1n05A1 PHE 26 H -0.16 0.65 0.38 -0.55 8.34 8.66 1n05A1 PHE 26 HA 0.07 0.03 0.52 -0.75 4.62 4.49 1n05A1 PHE 26 HB2 0.03 0.12 0.16 -0.04 3.15 3.42 1n05A1 PHE 26 HB3 -0.02 0.08 -0.13 -0.04 3.06 2.95 1n05A1 PHE 26 HD2 0.01 0.01 -0.48 -0.04 7.28 6.78 1n05A1 PHE 26 HE2 -0.00 -0.02 -0.22 -0.04 7.38 7.09 1n05A1 PHE 26 HZ 0.00 -0.03 -0.22 -0.04 7.32 7.04 1n05A1 GLU 27 H 0.35 0.24 0.24 -0.55 8.60 8.88 1n05A1 GLU 27 HA 0.18 0.29 1.11 -0.75 4.29 5.12 1n05A1 GLU 27 HB2 0.13 0.01 0.00 -0.04 2.09 2.20 1n05A1 GLU 27 HB3 0.18 -0.05 0.13 -0.04 1.99 2.21 1n05A1 GLU 27 HG2 0.09 -0.04 -0.26 -0.04 2.34 2.08 1n05A1 GLU 27 HG3 0.06 0.08 -0.07 -0.04 2.34 2.36 1n05A1 GLY 28 H 0.16 0.63 0.34 -0.55 8.43 9.02 1n05A1 GLY 28 HA2 0.10 0.11 0.76 -0.51 4.01 4.48 1n05A1 GLY 28 HA3 0.16 0.09 0.29 -0.51 4.01 4.04 1n05A1 LYS 29 H 0.03 0.12 0.22 -0.55 8.42 8.24 1n05A1 LYS 29 HA 0.02 0.28 0.92 -0.75 4.32 4.79 1n05A1 LYS 29 HB2 -0.01 -0.09 0.15 -0.04 1.87 1.87 1n05A1 LYS 29 HB3 -0.01 0.09 0.07 -0.04 1.79 1.89 1n05A1 LYS 29 HG2 0.02 0.04 -0.00 -0.04 1.46 1.47 1n05A1 LYS 29 HG3 0.02 -0.06 0.00 -0.04 1.46 1.38 1n05A1 LYS 29 HD2 -0.00 -0.04 0.03 -0.04 1.69 1.64 1n05A1 LYS 29 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 1n05A1 LYS 29 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1n05A1 LYS 29 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1n05A1 VAL 30 H -0.01 0.81 0.35 -0.55 8.24 8.83 1n05A1 VAL 30 HA -0.09 0.19 0.58 -0.75 4.13 4.06 1n05A1 VAL 30 HB -0.07 -0.04 0.16 -0.04 2.12 2.13 1n05A1 VAL 30 HG13 -0.43 -0.05 -0.24 -0.04 0.97 0.20 1n05A1 VAL 30 HG23 -0.06 0.01 -0.28 -0.04 0.95 0.58 1n05A1 VAL 31 H -0.10 0.78 0.32 -0.55 8.24 8.69 1n05A1 VAL 31 HA -0.16 0.08 0.93 -0.75 4.13 4.22 1n05A1 VAL 31 HB -0.16 -0.04 0.01 -0.04 2.12 1.89 1n05A1 VAL 31 HG13 -0.08 0.08 0.01 -0.04 0.97 0.95 1n05A1 VAL 31 HG23 -0.63 -0.02 -0.08 -0.04 0.95 0.17 1n05A1 HIS 32 H -0.18 0.13 0.19 -0.55 8.41 8.00 1n05A1 HIS 32 HA -0.01 -0.02 0.34 -0.75 4.63 4.18 1n05A1 HIS 32 HB2 -0.05 0.33 0.24 -0.04 3.26 3.75 1n05A1 HIS 32 HB3 -0.02 -0.06 0.23 -0.04 3.20 3.31 1n05A1 HIS 32 HD2 -0.01 0.01 0.05 -0.04 6.97 6.97 1n05A1 HIS 32 HE1 -0.02 -0.00 -0.03 -0.04 7.75 7.66 1n05A1 GLY 33 H -0.03 0.06 -0.31 -0.55 8.43 7.60 1n05A1 GLY 33 HA2 -0.02 0.07 0.18 -0.51 4.01 3.73 1n05A1 GLY 33 HA3 0.08 0.03 0.24 -0.51 4.01 3.85 1n05A1 PHE 34 H 0.35 0.16 0.08 -0.55 8.34 8.38 1n05A1 PHE 34 HA 0.04 0.35 0.84 -0.75 4.62 5.09 1n05A1 PHE 34 HB2 0.10 0.06 0.18 -0.04 3.15 3.45 1n05A1 PHE 34 HB3 0.06 -0.05 0.05 -0.04 3.06 3.08 1n05A1 PHE 34 HD2 0.01 -0.05 -0.21 -0.04 7.28 6.99 1n05A1 PHE 34 HE2 -0.12 0.11 -0.31 -0.04 7.38 7.01 1n05A1 PHE 34 HZ -0.08 -0.00 -0.22 -0.04 7.32 6.98 1n05A1 GLY 35 H 0.06 0.24 0.17 -0.55 8.43 8.36 1n05A1 GLY 35 HA2 0.07 0.09 0.39 -0.51 4.01 4.05 1n05A1 GLY 35 HA3 0.06 -0.03 0.36 -0.51 4.01 3.88 1n05A1 ARG 36 H 0.06 0.16 0.20 -0.55 8.46 8.33 1n05A1 ARG 36 HA 0.07 0.18 0.44 -0.75 4.34 4.28 1n05A1 ARG 36 HB2 0.04 -0.04 0.09 -0.04 1.90 1.95 1n05A1 ARG 36 HB3 0.04 0.04 0.06 -0.04 1.80 1.90 1n05A1 ARG 36 HG2 0.05 -0.01 0.12 -0.04 1.67 1.79 1n05A1 ARG 36 HG3 0.04 0.02 0.05 -0.04 1.67 1.73 1n05A1 ARG 36 HD2 0.07 0.07 -0.00 -0.04 3.22 3.32 1n05A1 ARG 36 HD3 0.05 0.02 0.02 -0.04 3.22 3.27 1n05A1 GLY 37 H 0.04 0.06 -0.13 -0.55 8.43 7.86 1n05A1 GLY 37 HA2 0.03 0.12 0.38 -0.51 4.01 4.04 1n05A1 GLY 37 HA3 0.03 0.05 0.28 -0.51 4.01 3.87 1n05A1 SER 38 H 0.05 0.10 -0.12 -0.55 8.46 7.95 1n05A1 SER 38 HA 0.03 0.07 0.36 -0.75 4.49 4.19 1n05A1 SER 38 HB2 0.06 0.39 0.08 -0.04 3.95 4.44 1n05A1 SER 38 HB3 0.06 -0.06 0.08 -0.04 3.93 3.96 1n05A1 LYS 39 H 0.08 0.25 -0.52 -0.55 8.42 7.67 1n05A1 LYS 39 HA 0.08 0.02 0.27 -0.75 4.32 3.94 1n05A1 LYS 39 HB2 0.11 0.12 0.02 -0.04 1.87 2.08 1n05A1 LYS 39 HB3 0.07 0.08 0.10 -0.04 1.79 2.00 1n05A1 LYS 39 HG2 0.05 0.00 -0.15 -0.04 1.46 1.32 1n05A1 LYS 39 HG3 0.08 -0.02 -0.00 -0.04 1.46 1.48 1n05A1 LYS 39 HD2 0.09 0.03 -0.03 -0.04 1.69 1.74 1n05A1 LYS 39 HD3 0.06 -0.04 -0.03 -0.04 1.68 1.63 1n05A1 LYS 39 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 1n05A1 LYS 39 HE3 0.03 0.00 -0.05 -0.04 2.99 2.93 1n05A1 GLU 40 H 0.05 0.49 -0.19 -0.55 8.60 8.40 1n05A1 GLU 40 HA 0.04 0.03 0.45 -0.75 4.29 4.05 1n05A1 GLU 40 HB2 0.03 0.07 0.18 -0.04 2.09 2.33 1n05A1 GLU 40 HB3 0.03 0.06 0.06 -0.04 1.99 2.10 1n05A1 GLU 40 HG2 0.02 -0.07 0.01 -0.04 2.34 2.26 1n05A1 GLU 40 HG3 0.03 0.01 0.05 -0.04 2.34 2.38 1n05A1 LEU 41 H 0.04 0.23 -0.47 -0.55 8.37 7.63 1n05A1 LEU 41 HA 0.06 0.09 0.64 -0.75 4.35 4.39 1n05A1 LEU 41 HB2 0.02 0.06 0.06 -0.04 1.64 1.74 1n05A1 LEU 41 HB3 0.06 -0.03 0.10 -0.04 1.64 1.73 1n05A1 LEU 41 HG 0.03 0.15 -0.04 -0.04 1.64 1.74 1n05A1 LEU 41 HD13 0.00 -0.04 -0.07 -0.04 0.93 0.78 1n05A1 LEU 41 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.84 1n05A1 GLY 42 H 0.05 0.34 -0.55 -0.55 8.43 7.73 1n05A1 GLY 42 HA2 0.06 -0.00 0.29 -0.51 4.01 3.85 1n05A1 GLY 42 HA3 0.07 0.04 0.42 -0.51 4.01 4.02 1n05A1 ILE 43 H 0.04 0.53 -0.19 -0.55 8.25 8.09 1n05A1 ILE 43 HA 0.02 0.32 0.89 -0.75 4.18 4.65 1n05A1 ILE 43 HB -0.05 -0.13 0.08 -0.04 1.89 1.75 1n05A1 ILE 43 HG12 -0.10 0.05 -0.14 -0.04 1.49 1.26 1n05A1 ILE 43 HG13 0.01 0.13 -0.61 -0.04 1.21 0.69 1n05A1 ILE 43 HG23 -0.11 0.00 -0.12 -0.04 0.93 0.66 1n05A1 ILE 43 HD13 -0.39 -0.05 -0.07 -0.04 0.88 0.34 1n05A1 PRO 44 HA 0.13 -0.05 0.33 -0.51 4.44 4.34 1n05A1 PRO 44 HB2 -0.47 -0.01 -0.08 -0.04 2.28 1.68 1n05A1 PRO 44 HB3 0.02 0.03 0.01 -0.04 2.02 2.03 1n05A1 PRO 44 HG2 -0.30 -0.01 -0.02 -0.04 2.03 1.66 1n05A1 PRO 44 HG3 -0.05 -0.03 -0.07 -0.04 2.03 1.84 1n05A1 PRO 44 HD2 0.00 0.35 0.06 -0.04 3.68 4.05 1n05A1 PRO 44 HD3 0.05 0.05 -0.19 -0.04 3.65 3.53 1n05A1 THR 45 H 0.21 0.06 0.20 -0.55 8.28 8.21 1n05A1 THR 45 HA 0.06 0.42 1.18 -0.75 4.39 5.29 1n05A1 THR 45 HB 0.10 -0.17 0.13 -0.04 4.32 4.34 1n05A1 THR 45 HG23 -0.03 -0.01 -0.22 -0.04 1.22 0.92 1n05A1 ALA 46 H -0.11 0.78 0.29 -0.55 8.40 8.82 1n05A1 ALA 46 HA -0.41 0.22 0.88 -0.75 4.34 4.27 1n05A1 ALA 46 HB3 -0.35 -0.01 -0.15 -0.04 1.41 0.85 1n05A1 ASN 47 H -0.16 0.29 0.13 -0.55 8.53 8.24 1n05A1 ASN 47 HA -0.07 0.21 1.07 -0.75 4.76 5.22 1n05A1 ASN 47 HB2 -0.03 0.07 0.21 -0.04 2.88 3.09 1n05A1 ASN 47 HB3 -0.03 0.04 0.07 -0.04 2.79 2.83 1n05A1 ASN 47 HD21 -0.02 -0.04 -0.08 -0.04 7.03 6.85 1n05A1 ASN 47 HD22 -0.03 0.05 -0.05 -0.04 7.74 7.67 1n05A1 ILE 48 H -0.02 0.55 0.27 -0.55 8.25 8.50 1n05A1 ILE 48 HA -0.01 0.18 0.56 -0.75 4.18 4.16 1n05A1 ILE 48 HB 0.01 -0.01 -0.01 -0.04 1.89 1.84 1n05A1 ILE 48 HG12 0.06 0.03 -0.11 -0.04 1.49 1.43 1n05A1 ILE 48 HG13 0.28 0.00 -0.19 -0.04 1.21 1.27 1n05A1 ILE 48 HG23 0.09 0.05 -0.16 -0.04 0.93 0.87 1n05A1 ILE 48 HD13 0.07 -0.02 -0.34 -0.04 0.88 0.55 1n05A1 SER 49 H -0.02 0.38 0.29 -0.55 8.46 8.56 1n05A1 SER 49 HA -0.05 0.00 0.50 -0.75 4.49 4.19 1n05A1 SER 49 HB2 -0.04 0.04 0.16 -0.04 3.95 4.06 1n05A1 SER 49 HB3 -0.02 -0.04 0.22 -0.04 3.93 4.05 1n05A1 GLU 50 H -0.05 0.09 0.21 -0.55 8.60 8.31 1n05A1 GLU 50 HA -0.07 0.13 0.34 -0.75 4.29 3.93 1n05A1 GLU 50 HB2 -0.04 -0.01 0.19 -0.04 2.09 2.19 1n05A1 GLU 50 HB3 -0.05 -0.05 0.03 -0.04 1.99 1.88 1n05A1 GLU 50 HG2 -0.04 -0.01 0.04 -0.04 2.34 2.29 1n05A1 GLU 50 HG3 -0.06 -0.04 0.03 -0.04 2.34 2.23 1n05A1 ASP 51 H -0.04 -0.01 -0.25 -0.55 8.40 7.54 1n05A1 ASP 51 HA -0.05 -0.00 0.55 -0.75 4.63 4.37 1n05A1 ASP 51 HB2 -0.02 0.04 0.01 -0.04 2.71 2.70 1n05A1 ASP 51 HB3 -0.03 0.02 0.11 -0.04 2.70 2.76 1n05A1 ALA 52 H -0.05 0.07 0.20 -0.55 8.40 8.08 1n05A1 ALA 52 HA -0.03 -0.02 0.41 -0.75 4.34 3.95 1n05A1 ALA 52 HB3 0.02 0.13 0.21 -0.04 1.41 1.73 1n05A1 ILE 53 H -0.15 0.19 -0.42 -0.55 8.25 7.32 1n05A1 ILE 53 HA -0.42 0.24 0.97 -0.75 4.18 4.22 1n05A1 ILE 53 HB -0.49 -0.01 -0.08 -0.04 1.89 1.27 1n05A1 ILE 53 HG12 -0.17 0.29 -0.08 -0.04 1.49 1.49 1n05A1 ILE 53 HG13 -0.18 -0.04 -0.36 -0.04 1.21 0.59 1n05A1 ILE 53 HG23 -0.64 0.05 -0.32 -0.04 0.93 -0.03 1n05A1 ILE 53 HD13 -0.15 0.00 -0.24 -0.04 0.88 0.45 1n05A1 GLN 54 H -0.13 0.04 0.13 -0.55 8.47 7.97 1n05A1 GLN 54 HA -0.13 0.18 0.34 -0.75 4.36 4.00 1n05A1 GLN 54 HB2 -0.08 -0.13 0.11 -0.04 2.15 2.01 1n05A1 GLN 54 HB3 -0.09 0.06 0.02 -0.04 2.02 1.97 1n05A1 GLN 54 HG2 -0.08 0.09 0.13 -0.04 2.40 2.49 1n05A1 GLN 54 HG3 -0.07 -0.04 0.01 -0.04 2.39 2.26 1n05A1 GLN 54 HE21 -0.09 0.08 -0.01 -0.04 6.97 6.91 1n05A1 GLN 54 HE22 -0.10 0.68 0.20 -0.04 7.69 8.43 1n05A1 GLU 55 H -0.10 -0.00 -0.17 -0.55 8.60 7.79 1n05A1 GLU 55 HA -0.12 0.16 0.56 -0.75 4.29 4.13 1n05A1 GLU 55 HB2 -0.06 -0.04 0.04 -0.04 2.09 1.99 1n05A1 GLU 55 HB3 -0.05 0.07 -0.03 -0.04 1.99 1.94 1n05A1 GLU 55 HG2 -0.04 0.03 0.01 -0.04 2.34 2.30 1n05A1 GLU 55 HG3 -0.06 0.06 0.00 -0.04 2.34 2.29 1n05A1 LEU 56 H -0.11 0.03 -0.27 -0.55 8.37 7.48 1n05A1 LEU 56 HA -0.05 0.09 0.42 -0.75 4.35 4.05 1n05A1 LEU 56 HB2 -0.14 0.02 0.04 -0.04 1.64 1.51 1n05A1 LEU 56 HB3 -0.02 0.03 -0.06 -0.04 1.64 1.55 1n05A1 LEU 56 HG 0.09 0.24 0.08 -0.04 1.64 2.00 1n05A1 LEU 56 HD13 -0.02 -0.02 0.05 -0.04 0.93 0.90 1n05A1 LEU 56 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.87 1n05A1 LEU 57 H -0.16 0.37 -0.45 -0.55 8.37 7.58 1n05A1 LEU 57 HA -0.13 0.17 0.81 -0.75 4.35 4.45 1n05A1 LEU 57 HB2 -0.17 0.12 -0.05 -0.04 1.64 1.50 1n05A1 LEU 57 HB3 -0.16 -0.03 0.04 -0.04 1.64 1.45 1n05A1 LEU 57 HG -0.30 -0.03 -0.16 -0.04 1.64 1.11 1n05A1 LEU 57 HD13 -0.23 -0.01 -0.17 -0.04 0.93 0.48 1n05A1 LEU 57 HD23 -0.16 0.03 -0.21 -0.04 0.89 0.51 1n05A1 ARG 58 H -0.18 0.24 -0.42 -0.55 8.46 7.55 1n05A1 ARG 58 HA -0.27 0.08 0.35 -0.75 4.34 3.74 1n05A1 ARG 58 HB2 -0.31 0.19 0.21 -0.04 1.90 1.95 1n05A1 ARG 58 HB3 -0.73 -0.07 0.05 -0.04 1.80 1.01 1n05A1 ARG 58 HG2 -1.21 -0.05 -0.05 -0.04 1.67 0.32 1n05A1 ARG 58 HG3 -0.77 -0.00 -0.09 -0.04 1.67 0.76 1n05A1 ARG 58 HD2 -0.22 -0.02 0.06 -0.04 3.22 3.00 1n05A1 ARG 58 HD3 -0.24 -0.07 0.01 -0.04 3.22 2.88 1n05A1 TYR 59 H -0.11 0.10 -0.20 -0.55 8.29 7.53 1n05A1 TYR 59 HA -0.04 0.17 0.82 -0.75 4.56 4.75 1n05A1 TYR 59 HB2 -0.07 0.02 -0.00 -0.04 3.06 2.96 1n05A1 TYR 59 HB3 -0.05 -0.03 0.13 -0.04 2.98 3.00 1n05A1 TYR 59 HD2 -0.05 0.04 -0.04 -0.04 7.15 7.06 1n05A1 TYR 59 HE2 -0.04 -0.00 -0.03 -0.04 6.85 6.74 1n05A1 ARG 60 H -0.05 0.61 -0.10 -0.55 8.46 8.37 1n05A1 ARG 60 HA 0.02 0.05 0.68 -0.75 4.34 4.33 1n05A1 ARG 60 HB2 -0.08 0.10 0.05 -0.04 1.90 1.94 1n05A1 ARG 60 HB3 0.02 0.02 -0.01 -0.04 1.80 1.79 1n05A1 ARG 60 HG2 -0.05 -0.16 -0.15 -0.04 1.67 1.27 1n05A1 ARG 60 HG3 -0.13 0.02 -0.01 -0.04 1.67 1.51 1n05A1 ARG 60 HD2 -0.17 0.04 -0.10 -0.04 3.22 2.96 1n05A1 ARG 60 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.10 1n05A1 ASP 61 H 0.01 0.06 0.13 -0.55 8.40 8.05 1n05A1 ASP 61 HA 0.04 0.07 0.57 -0.75 4.63 4.56 1n05A1 ASP 61 HB2 -0.17 -0.01 0.07 -0.04 2.71 2.56 1n05A1 ASP 61 HB3 0.02 0.00 0.11 -0.04 2.70 2.79 1n05A1 SER 62 H 0.08 0.01 0.17 -0.55 8.46 8.18 1n05A1 SER 62 HA 0.18 0.12 0.47 -0.75 4.49 4.51 1n05A1 SER 62 HB2 0.09 0.17 0.20 -0.04 3.95 4.37 1n05A1 SER 62 HB3 0.07 -0.02 0.17 -0.04 3.93 4.11 1n05A1 GLY 63 H 0.20 0.61 0.30 -0.55 8.43 8.99 1n05A1 GLY 63 HA2 0.09 -0.13 0.32 -0.51 4.01 3.78 1n05A1 GLY 63 HA3 0.19 0.28 1.01 -0.51 4.01 4.97 1n05A1 VAL 64 H -0.23 0.74 0.34 -0.55 8.24 8.54 1n05A1 VAL 64 HA 0.09 0.29 1.13 -0.75 4.13 4.88 1n05A1 VAL 64 HB -0.15 -0.06 0.16 -0.04 2.12 2.03 1n05A1 VAL 64 HG13 0.03 0.01 -0.13 -0.04 0.97 0.84 1n05A1 VAL 64 HG23 0.00 -0.01 -0.12 -0.04 0.95 0.78 1n05A1 TYR 65 H 0.27 0.81 0.46 -0.55 8.29 9.27 1n05A1 TYR 65 HA 0.12 0.11 1.02 -0.75 4.56 5.06 1n05A1 TYR 65 HB2 0.10 -0.01 0.07 -0.04 3.06 3.18 1n05A1 TYR 65 HB3 0.03 0.02 0.17 -0.04 2.98 3.16 1n05A1 TYR 65 HD2 0.17 0.09 -0.16 -0.04 7.15 7.20 1n05A1 TYR 65 HE2 0.26 0.04 -0.18 -0.04 6.85 6.93 1n05A1 PHE 66 H -0.11 0.53 0.35 -0.55 8.34 8.56 1n05A1 PHE 66 HA 0.02 0.20 0.87 -0.75 4.62 4.96 1n05A1 PHE 66 HB2 -0.07 0.10 0.20 -0.04 3.15 3.33 1n05A1 PHE 66 HB3 -0.05 -0.01 -0.14 -0.04 3.06 2.82 1n05A1 PHE 66 HD2 -0.11 -0.01 -0.34 -0.04 7.28 6.78 1n05A1 PHE 66 HE2 -0.21 0.10 -0.33 -0.04 7.38 6.89 1n05A1 PHE 66 HZ -0.20 0.15 -0.18 -0.04 7.32 7.04 1n05A1 GLY 67 H 0.08 0.59 0.30 -0.55 8.43 8.85 1n05A1 GLY 67 HA2 -0.14 0.03 0.36 -0.51 4.01 3.75 1n05A1 GLY 67 HA3 -0.07 0.19 0.84 -0.51 4.01 4.46 1n05A1 TYR 68 H 0.17 0.57 0.34 -0.55 8.29 8.81 1n05A1 TYR 68 HA 0.15 0.24 1.05 -0.75 4.56 5.25 1n05A1 TYR 68 HB2 0.46 -0.03 -0.03 -0.04 3.06 3.42 1n05A1 TYR 68 HB3 0.15 0.02 -0.02 -0.04 2.98 3.09 1n05A1 TYR 68 HD2 0.20 0.00 -0.32 -0.04 7.15 6.99 1n05A1 TYR 68 HE2 0.19 0.12 -0.09 -0.04 6.85 7.03 1n05A1 ALA 69 H 0.21 0.68 0.35 -0.55 8.40 9.09 1n05A1 ALA 69 HA 0.17 0.23 0.94 -0.75 4.34 4.94 1n05A1 ALA 69 HB3 0.07 -0.02 -0.14 -0.04 1.41 1.29 1n05A1 MET 70 H 0.02 0.76 0.38 -0.55 8.47 9.09 1n05A1 MET 70 HA -0.09 0.44 1.22 -0.75 4.52 5.34 1n05A1 MET 70 HB2 -0.80 0.04 -0.11 -0.04 2.15 1.23 1n05A1 MET 70 HB3 -0.06 -0.10 0.11 -0.04 2.03 1.94 1n05A1 MET 70 HG2 -0.04 -0.20 -0.36 -0.04 2.63 1.99 1n05A1 MET 70 HG3 -0.14 0.09 -0.28 -0.04 2.56 2.19 1n05A1 MET 70 HE3 -0.01 -0.05 -0.10 -0.04 2.10 1.89 1n05A1 VAL 71 H 0.18 0.75 0.32 -0.55 8.24 8.94 1n05A1 VAL 71 HA 0.07 0.17 0.85 -0.75 4.13 4.47 1n05A1 VAL 71 HB 0.21 0.03 -0.05 -0.04 2.12 2.27 1n05A1 VAL 71 HG13 0.12 0.01 -0.02 -0.04 0.97 1.03 1n05A1 VAL 71 HG23 0.07 0.02 -0.35 -0.04 0.95 0.64 1n05A1 GLN 72 H 0.01 0.16 0.18 -0.55 8.47 8.27 1n05A1 GLN 72 HA -0.04 0.01 0.39 -0.75 4.36 3.96 1n05A1 GLN 72 HB2 -0.01 0.12 -0.18 -0.04 2.15 2.04 1n05A1 GLN 72 HB3 -0.07 0.06 0.23 -0.04 2.02 2.20 1n05A1 GLN 72 HG2 -0.33 0.04 0.12 -0.04 2.40 2.19 1n05A1 GLN 72 HG3 -0.19 -0.09 0.14 -0.04 2.39 2.21 1n05A1 GLN 72 HE21 -0.34 0.66 0.25 -0.04 6.97 7.51 1n05A1 GLN 72 HE22 -0.20 0.01 0.06 -0.04 7.69 7.53 1n05A1 LYS 73 H -0.00 0.01 -0.30 -0.55 8.42 7.58 1n05A1 LYS 73 HA -0.03 0.04 0.20 -0.75 4.32 3.78 1n05A1 LYS 73 HB2 -0.01 0.14 -0.22 -0.04 1.87 1.74 1n05A1 LYS 73 HB3 -0.02 0.05 0.18 -0.04 1.79 1.96 1n05A1 LYS 73 HG2 -0.01 0.07 -0.00 -0.04 1.46 1.47 1n05A1 LYS 73 HG3 -0.01 -0.16 -0.14 -0.04 1.46 1.11 1n05A1 LYS 73 HD2 -0.01 0.05 -0.01 -0.04 1.69 1.68 1n05A1 LYS 73 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 1n05A1 LYS 73 HE2 -0.00 -0.08 -0.07 -0.04 2.99 2.80 1n05A1 LYS 73 HE3 -0.00 0.06 -0.08 -0.04 2.99 2.92 1n05A1 ARG 74 H 0.04 0.40 -0.27 -0.55 8.46 8.08 1n05A1 ARG 74 HA -0.16 0.18 0.97 -0.75 4.34 4.57 1n05A1 ARG 74 HB2 0.19 0.01 0.03 -0.04 1.90 2.08 1n05A1 ARG 74 HB3 -0.40 0.00 0.02 -0.04 1.80 1.38 1n05A1 ARG 74 HG2 -0.07 0.04 -0.03 -0.04 1.67 1.57 1n05A1 ARG 74 HG3 0.00 0.20 -0.17 -0.04 1.67 1.66 1n05A1 ARG 74 HD2 -0.01 -0.04 -0.00 -0.04 3.22 3.13 1n05A1 ARG 74 HD3 0.10 -0.05 -0.02 -0.04 3.22 3.21 1n05A1 VAL 75 H -0.38 0.17 0.19 -0.55 8.24 7.67 1n05A1 VAL 75 HA -0.30 0.26 1.03 -0.75 4.13 4.37 1n05A1 VAL 75 HB -0.32 -0.02 0.14 -0.04 2.12 1.89 1n05A1 VAL 75 HG13 -0.35 0.01 -0.12 -0.04 0.97 0.46 1n05A1 VAL 75 HG23 -0.59 0.02 -0.10 -0.04 0.95 0.24 1n05A1 PHE 76 H 0.14 0.65 0.44 -0.55 8.34 9.02 1n05A1 PHE 76 HA 0.09 0.19 1.00 -0.75 4.62 5.14 1n05A1 PHE 76 HB2 0.01 -0.08 0.07 -0.04 3.15 3.10 1n05A1 PHE 76 HB3 0.06 0.22 0.18 -0.04 3.06 3.48 1n05A1 PHE 76 HD2 0.05 0.11 -0.01 -0.04 7.28 7.39 1n05A1 PHE 76 HE2 0.16 -0.00 -0.08 -0.04 7.38 7.41 1n05A1 PHE 76 HZ 0.11 -0.03 -0.11 -0.04 7.32 7.25 1n05A1 PRO 77 HA 0.05 0.22 0.78 -0.51 4.44 4.98 1n05A1 PRO 77 HB2 0.05 0.03 0.08 -0.04 2.28 2.40 1n05A1 PRO 77 HB3 0.17 0.03 0.15 -0.04 2.02 2.34 1n05A1 PRO 77 HG2 0.15 -0.00 0.16 -0.04 2.03 2.29 1n05A1 PRO 77 HG3 0.15 0.01 0.11 -0.04 2.03 2.27 1n05A1 PRO 77 HD2 0.27 0.19 0.39 -0.04 3.68 4.48 1n05A1 PRO 77 HD3 0.25 0.11 0.20 -0.04 3.65 4.17 1n05A1 MET 78 H -0.00 0.54 0.34 -0.55 8.47 8.80 1n05A1 MET 78 HA 0.07 0.15 0.65 -0.75 4.52 4.64 1n05A1 MET 78 HB2 0.06 0.08 -0.12 -0.04 2.15 2.13 1n05A1 MET 78 HB3 0.08 0.03 -0.42 -0.04 2.03 1.68 1n05A1 MET 78 HG2 0.08 -0.02 -0.56 -0.04 2.63 2.10 1n05A1 MET 78 HG3 0.06 -0.02 -0.61 -0.04 2.56 1.95 1n05A1 MET 78 HE3 0.06 0.01 -0.47 -0.04 2.10 1.66 1n05A1 VAL 79 H 0.10 0.58 0.31 -0.55 8.24 8.68 1n05A1 VAL 79 HA 0.14 0.25 1.00 -0.75 4.13 4.77 1n05A1 VAL 79 HB 0.10 0.02 0.06 -0.04 2.12 2.26 1n05A1 VAL 79 HG13 0.04 -0.02 -0.26 -0.04 0.97 0.69 1n05A1 VAL 79 HG23 0.16 -0.00 -0.05 -0.04 0.95 1.02 1n05A1 MET 80 H 0.16 0.66 0.24 -0.55 8.47 8.99 1n05A1 MET 80 HA 0.01 0.33 1.06 -0.75 4.52 5.16 1n05A1 MET 80 HB2 0.09 -0.01 -0.32 -0.04 2.15 1.87 1n05A1 MET 80 HB3 0.16 -0.05 -0.13 -0.04 2.03 1.97 1n05A1 MET 80 HG2 0.11 0.03 -0.53 -0.04 2.63 2.20 1n05A1 MET 80 HG3 0.06 -0.03 -0.37 -0.04 2.56 2.18 1n05A1 MET 80 HE3 0.05 0.00 -0.20 -0.04 2.10 1.91 1n05A1 SER 81 H -0.01 0.59 0.33 -0.55 8.46 8.83 1n05A1 SER 81 HA 0.13 0.26 0.91 -0.75 4.49 5.04 1n05A1 SER 81 HB2 0.03 -0.06 0.17 -0.04 3.95 4.04 1n05A1 SER 81 HB3 0.07 0.00 -0.01 -0.04 3.93 3.95 1n05A1 VAL 82 H 0.20 0.76 0.35 -0.55 8.24 9.00 1n05A1 VAL 82 HA 0.05 0.51 1.05 -0.75 4.13 4.98 1n05A1 VAL 82 HB 0.30 0.00 0.11 -0.04 2.12 2.49 1n05A1 VAL 82 HG13 0.02 0.03 -0.19 -0.04 0.97 0.78 1n05A1 VAL 82 HG23 0.01 -0.00 -0.20 -0.04 0.95 0.71 1n05A1 SER 94 HA -0.04 -0.04 0.21 -0.75 4.49 3.86 1n05A1 SER 94 HB2 -0.02 -0.01 -0.07 -0.04 3.95 3.81 1n05A1 SER 94 HB3 -0.02 -0.03 0.01 -0.04 3.93 3.85 1n05A1 ALA 95 H -0.04 0.22 0.10 -0.55 8.40 8.13 1n05A1 ALA 95 HA 0.00 0.42 0.92 -0.75 4.34 4.93 1n05A1 ALA 95 HB3 -0.02 -0.00 -0.11 -0.04 1.41 1.23 1n05A1 GLU 96 H -0.02 0.72 0.28 -0.55 8.60 9.03 1n05A1 GLU 96 HA -0.09 0.17 1.01 -0.75 4.29 4.63 1n05A1 GLU 96 HB2 -0.05 -0.02 -0.05 -0.04 2.09 1.93 1n05A1 GLU 96 HB3 -0.10 -0.07 0.18 -0.04 1.99 1.96 1n05A1 GLU 96 HG2 -0.47 0.04 -0.32 -0.04 2.34 1.56 1n05A1 GLU 96 HG3 -0.12 0.00 -0.13 -0.04 2.34 2.05 1n05A1 VAL 97 H -0.12 0.83 0.29 -0.55 8.24 8.69 1n05A1 VAL 97 HA -0.10 0.21 0.97 -0.75 4.13 4.46 1n05A1 VAL 97 HB -0.04 -0.01 0.07 -0.04 2.12 2.10 1n05A1 VAL 97 HG13 0.00 0.00 -0.37 -0.04 0.97 0.56 1n05A1 VAL 97 HG23 0.06 -0.01 -0.24 -0.04 0.95 0.73 1n05A1 HIS 98 H -0.04 0.76 0.33 -0.55 8.41 8.91 1n05A1 HIS 98 HA -0.02 0.21 0.88 -0.75 4.63 4.95 1n05A1 HIS 98 HB2 -0.01 -0.05 0.17 -0.04 3.26 3.33 1n05A1 HIS 98 HB3 -0.03 0.08 -0.05 -0.04 3.20 3.16 1n05A1 HIS 98 HD2 0.00 -0.01 -0.11 -0.04 6.97 6.80 1n05A1 HIS 98 HE1 -0.01 -0.07 -0.12 -0.04 7.75 7.51 1n05A1 LEU 99 H -0.03 0.68 0.14 -0.55 8.37 8.62 1n05A1 LEU 99 HA -0.01 0.10 0.53 -0.75 4.35 4.22 1n05A1 LEU 99 HB2 -0.39 -0.03 0.00 -0.04 1.64 1.18 1n05A1 LEU 99 HB3 -0.40 0.03 -0.07 -0.04 1.64 1.16 1n05A1 LEU 99 HG -0.19 0.02 -0.18 -0.04 1.64 1.25 1n05A1 LEU 99 HD13 -1.14 -0.03 -0.18 -0.04 0.93 -0.45 1n05A1 LEU 99 HD23 -0.07 0.00 -0.22 -0.04 0.89 0.56 1n05A1 ILE 100 H 0.08 0.68 0.27 -0.55 8.25 8.73 1n05A1 ILE 100 HA 0.05 0.14 0.87 -0.75 4.18 4.49 1n05A1 ILE 100 HB 0.11 0.04 0.08 -0.04 1.89 2.08 1n05A1 ILE 100 HG12 0.04 0.01 -0.12 -0.04 1.49 1.38 1n05A1 ILE 100 HG13 0.06 0.03 -0.20 -0.04 1.21 1.05 1n05A1 ILE 100 HG23 0.07 -0.02 -0.11 -0.04 0.93 0.84 1n05A1 ILE 100 HD13 0.03 -0.02 -0.17 -0.04 0.88 0.68 1n05A1 GLU 101 H 0.07 0.47 0.22 -0.55 8.60 8.81 1n05A1 GLU 101 HA 0.17 0.08 0.51 -0.75 4.29 4.30 1n05A1 GLU 101 HB2 0.25 -0.11 0.12 -0.04 2.09 2.30 1n05A1 GLU 101 HB3 0.25 0.21 -0.16 -0.04 1.99 2.24 1n05A1 GLU 101 HG2 0.05 0.04 -0.17 -0.04 2.34 2.22 1n05A1 GLU 101 HG3 0.07 0.15 -0.05 -0.04 2.34 2.47 1n05A1 ARG 102 H 0.10 0.17 0.11 -0.55 8.46 8.28 1n05A1 ARG 102 HA 0.06 0.31 1.01 -0.75 4.34 4.96 1n05A1 ARG 102 HB2 0.05 -0.00 0.13 -0.04 1.90 2.04 1n05A1 ARG 102 HB3 0.04 0.04 0.19 -0.04 1.80 2.03 1n05A1 ARG 102 HG2 0.07 -0.11 -0.21 -0.04 1.67 1.38 1n05A1 ARG 102 HG3 0.04 0.01 -0.03 -0.04 1.67 1.66 1n05A1 ARG 102 HD2 0.04 -0.01 -0.01 -0.04 3.22 3.19 1n05A1 ARG 102 HD3 0.06 0.21 -0.09 -0.04 3.22 3.36 1n05A1 GLN 103 H 0.08 0.01 -0.02 -0.55 8.47 8.00 1n05A1 GLN 103 HA 0.03 0.30 0.98 -0.75 4.36 4.92 1n05A1 GLN 103 HB2 0.06 -0.06 -0.01 -0.04 2.15 2.10 1n05A1 GLN 103 HB3 0.03 0.05 0.07 -0.04 2.02 2.12 1n05A1 GLN 103 HG2 0.07 -0.15 -0.20 -0.04 2.40 2.08 1n05A1 GLN 103 HG3 0.05 0.03 -0.03 -0.04 2.39 2.40 1n05A1 GLN 103 HE21 0.03 -0.01 -0.00 -0.04 6.97 6.94 1n05A1 GLN 103 HE22 0.04 -0.10 -0.26 -0.04 7.69 7.33 1n05A1 GLY 104 H 0.05 0.02 -0.02 -0.55 8.43 7.93 1n05A1 GLY 104 HA2 0.04 0.07 0.28 -0.51 4.01 3.89 1n05A1 GLY 104 HA3 0.01 0.11 0.43 -0.51 4.01 4.05 1n05A1 GLU 105 H -0.00 -0.06 -0.08 -0.55 8.60 7.92 1n05A1 GLU 105 HA -0.17 0.12 0.31 -0.75 4.29 3.80 1n05A1 GLU 105 HB2 -0.62 -0.01 -0.07 -0.04 2.09 1.35 1n05A1 GLU 105 HB3 -0.65 0.04 -0.08 -0.04 1.99 1.26 1n05A1 GLU 105 HG2 -0.04 0.05 -0.08 -0.04 2.34 2.22 1n05A1 GLU 105 HG3 0.07 -0.11 -0.04 -0.04 2.34 2.22 1n05A1 ASP 106 H -0.29 0.13 0.09 -0.55 8.40 7.78 1n05A1 ASP 106 HA -0.15 0.15 0.64 -0.75 4.63 4.51 1n05A1 ASP 106 HB2 -0.07 0.06 0.07 -0.04 2.71 2.73 1n05A1 ASP 106 HB3 -0.07 -0.03 0.19 -0.04 2.70 2.75 1n05A1 PHE 107 H -0.19 0.29 0.12 -0.55 8.34 8.01 1n05A1 PHE 107 HA -0.41 0.07 0.75 -0.75 4.62 4.28 1n05A1 PHE 107 HB2 -1.05 0.02 0.06 -0.04 3.15 2.13 1n05A1 PHE 107 HB3 -1.99 0.00 -0.10 -0.04 3.06 0.94 1n05A1 PHE 107 HD2 -0.38 0.00 -0.11 -0.04 7.28 6.75 1n05A1 PHE 107 HE2 -0.42 0.02 -0.14 -0.04 7.38 6.80 1n05A1 PHE 107 HZ -1.27 0.03 -0.15 -0.04 7.32 5.89 1n05A1 TYR 108 H -0.35 -0.09 0.21 -0.55 8.29 7.51 1n05A1 TYR 108 HA 0.25 0.13 0.66 -0.75 4.56 4.84 1n05A1 TYR 108 HB2 0.08 -0.02 0.05 -0.04 3.06 3.12 1n05A1 TYR 108 HB3 0.03 0.09 -0.22 -0.04 2.98 2.84 1n05A1 TYR 108 HD2 -0.00 0.00 -0.32 -0.04 7.15 6.79 1n05A1 TYR 108 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 1n05A1 GLU 109 H -0.42 -0.08 0.19 -0.55 8.60 7.74 1n05A1 GLU 109 HA 0.06 0.09 0.46 -0.75 4.29 4.14 1n05A1 GLU 109 HB2 -0.16 -0.03 0.22 -0.04 2.09 2.08 1n05A1 GLU 109 HB3 -0.00 -0.02 0.14 -0.04 1.99 2.06 1n05A1 GLU 109 HG2 0.00 -0.01 0.15 -0.04 2.34 2.44 1n05A1 GLU 109 HG3 -0.23 0.03 0.10 -0.04 2.34 2.20 1n05A1 GLU 110 H 0.07 0.09 0.22 -0.55 8.60 8.44 1n05A1 GLU 110 HA 0.06 0.27 0.94 -0.75 4.29 4.81 1n05A1 GLU 110 HB2 0.05 -0.02 0.15 -0.04 2.09 2.23 1n05A1 GLU 110 HB3 0.02 -0.02 0.22 -0.04 1.99 2.18 1n05A1 GLU 110 HG2 0.04 0.08 0.09 -0.04 2.34 2.51 1n05A1 GLU 110 HG3 0.10 0.06 -0.04 -0.04 2.34 2.42 1n05A1 ILE 111 H 0.05 0.05 0.01 -0.55 8.25 7.81 1n05A1 ILE 111 HA 0.04 0.28 1.11 -0.75 4.18 4.85 1n05A1 ILE 111 HB 0.03 -0.07 0.11 -0.04 1.89 1.91 1n05A1 ILE 111 HG12 0.03 0.07 -0.10 -0.04 1.49 1.45 1n05A1 ILE 111 HG13 0.03 -0.15 -0.19 -0.04 1.21 0.86 1n05A1 ILE 111 HG23 0.03 0.02 -0.18 -0.04 0.93 0.76 1n05A1 ILE 111 HD13 0.02 0.01 -0.04 -0.04 0.88 0.83 1n05A1 MET 112 H 0.06 0.65 0.31 -0.55 8.47 8.94 1n05A1 MET 112 HA 0.05 0.28 1.05 -0.75 4.52 5.15 1n05A1 MET 112 HB2 0.08 -0.04 -0.23 -0.04 2.15 1.92 1n05A1 MET 112 HB3 0.06 -0.02 -0.08 -0.04 2.03 1.95 1n05A1 MET 112 HG2 0.04 -0.02 -0.53 -0.04 2.63 2.08 1n05A1 MET 112 HG3 0.05 0.14 -0.12 -0.04 2.56 2.60 1n05A1 MET 112 HE3 0.08 -0.01 -0.24 -0.04 2.10 1.89 1n05A1 ARG 113 H 0.04 0.52 0.33 -0.55 8.46 8.80 1n05A1 ARG 113 HA 0.06 0.21 1.11 -0.75 4.34 4.97 1n05A1 ARG 113 HB2 0.09 -0.04 0.14 -0.04 1.90 2.05 1n05A1 ARG 113 HB3 -0.04 0.06 -0.04 -0.04 1.80 1.74 1n05A1 ARG 113 HG2 -0.16 -0.02 -0.04 -0.04 1.67 1.42 1n05A1 ARG 113 HG3 -0.09 -0.08 -0.12 -0.04 1.67 1.33 1n05A1 ARG 113 HD2 -0.30 0.01 -0.02 -0.04 3.22 2.87 1n05A1 ARG 113 HD3 -1.39 0.09 -0.03 -0.04 3.22 1.85 1n05A1 VAL 114 H -0.16 0.77 0.39 -0.55 8.24 8.69 1n05A1 VAL 114 HA 0.08 0.23 1.13 -0.75 4.13 4.82 1n05A1 VAL 114 HB -1.66 -0.01 -0.02 -0.04 2.12 0.39 1n05A1 VAL 114 HG13 -0.10 0.00 -0.28 -0.04 0.97 0.56 1n05A1 VAL 114 HG23 -0.09 -0.01 -0.30 -0.04 0.95 0.51 1n05A1 ILE 115 H 0.17 0.78 0.25 -0.55 8.25 8.90 1n05A1 ILE 115 HA -0.10 0.28 0.97 -0.75 4.18 4.57 1n05A1 ILE 115 HB 0.24 -0.02 0.11 -0.04 1.89 2.17 1n05A1 ILE 115 HG12 -0.15 0.01 -0.10 -0.04 1.49 1.20 1n05A1 ILE 115 HG13 -0.05 -0.05 -0.42 -0.04 1.21 0.65 1n05A1 ILE 115 HG23 -0.11 -0.01 -0.20 -0.04 0.93 0.57 1n05A1 ILE 115 HD13 -0.49 0.00 -0.11 -0.04 0.88 0.24 1n05A1 VAL 116 H -0.03 0.67 0.24 -0.55 8.24 8.57 1n05A1 VAL 116 HA -0.03 0.10 0.59 -0.75 4.13 4.04 1n05A1 VAL 116 HB 0.09 -0.04 0.15 -0.04 2.12 2.28 1n05A1 VAL 116 HG13 0.05 -0.01 -0.09 -0.04 0.97 0.88 1n05A1 VAL 116 HG23 0.11 0.02 -0.12 -0.04 0.95 0.92 1n05A1 LEU 117 H -0.29 0.68 0.58 -0.55 8.37 8.79 1n05A1 LEU 117 HA -0.26 0.11 1.01 -0.75 4.35 4.46 1n05A1 LEU 117 HB2 -0.25 0.05 0.02 -0.04 1.64 1.43 1n05A1 LEU 117 HB3 -0.09 0.01 0.05 -0.04 1.64 1.56 1n05A1 LEU 117 HG -0.09 0.00 -0.05 -0.04 1.64 1.47 1n05A1 LEU 117 HD13 0.25 -0.01 -0.01 -0.04 0.93 1.12 1n05A1 LEU 117 HD23 -0.60 0.00 -0.09 -0.04 0.89 0.17 1n05A1 GLY 118 H -0.87 0.31 0.28 -0.55 8.43 7.61 1n05A1 GLY 118 HA2 -1.66 0.09 0.44 -0.51 4.01 2.37 1n05A1 GLY 118 HA3 -0.88 0.13 0.32 -0.51 4.01 3.06 1n05A1 TYR 119 H -0.01 0.18 0.16 -0.55 8.29 8.08 1n05A1 TYR 119 HA -0.33 0.15 0.96 -0.75 4.56 4.58 1n05A1 TYR 119 HB2 0.06 -0.02 -0.02 -0.04 3.06 3.04 1n05A1 TYR 119 HB3 0.01 -0.02 0.04 -0.04 2.98 2.97 1n05A1 TYR 119 HD2 -1.01 -0.01 -0.18 -0.04 7.15 5.92 1n05A1 TYR 119 HE2 -0.19 0.01 -0.26 -0.04 6.85 6.36 1n05A1 ILE 120 H -0.59 0.80 0.41 -0.55 8.25 8.32 1n05A1 ILE 120 HA -0.10 0.18 1.00 -0.75 4.18 4.51 1n05A1 ILE 120 HB -0.20 0.03 0.08 -0.04 1.89 1.76 1n05A1 ILE 120 HG12 -0.19 0.02 -0.20 -0.04 1.49 1.08 1n05A1 ILE 120 HG13 0.24 -0.08 -0.38 -0.04 1.21 0.96 1n05A1 ILE 120 HG23 -0.15 -0.01 -0.18 -0.04 0.93 0.55 1n05A1 ILE 120 HD13 -0.06 -0.01 -0.15 -0.04 0.88 0.62 1n05A1 ARG 121 H -0.85 0.33 0.34 -0.55 8.46 7.72 1n05A1 ARG 121 HA -0.31 0.10 0.55 -0.75 4.34 3.92 1n05A1 ARG 121 HB2 -0.11 0.04 0.11 -0.04 1.90 1.90 1n05A1 ARG 121 HB3 -0.16 0.16 -0.23 -0.04 1.80 1.53 1n05A1 ARG 121 HG2 -0.18 -0.12 -0.12 -0.04 1.67 1.21 1n05A1 ARG 121 HG3 -0.14 0.06 -0.26 -0.04 1.67 1.29 1n05A1 ARG 121 HD2 -0.06 0.03 -0.07 -0.04 3.22 3.08 1n05A1 ARG 121 HD3 -0.08 0.03 -0.10 -0.04 3.22 3.03 1n05A1 PRO 122 HA 0.14 0.19 0.70 -0.51 4.44 4.96 1n05A1 PRO 122 HB2 0.08 0.05 0.09 -0.04 2.28 2.46 1n05A1 PRO 122 HB3 0.17 0.04 0.12 -0.04 2.02 2.31 1n05A1 PRO 122 HG2 0.03 0.06 0.00 -0.04 2.03 2.08 1n05A1 PRO 122 HG3 0.07 0.01 0.07 -0.04 2.03 2.14 1n05A1 PRO 122 HD2 -0.02 0.11 0.23 -0.04 3.68 3.96 1n05A1 PRO 122 HD3 0.11 0.13 0.13 -0.04 3.65 3.97 1n05A1 GLU 123 H 0.07 0.11 0.06 -0.55 8.60 8.30 1n05A1 GLU 123 HA 0.03 0.03 0.41 -0.75 4.29 4.00 1n05A1 GLU 123 HB2 0.05 -0.02 0.04 -0.04 2.09 2.12 1n05A1 GLU 123 HB3 0.05 0.05 -0.01 -0.04 1.99 2.04 1n05A1 GLU 123 HG2 0.06 -0.00 0.02 -0.04 2.34 2.38 1n05A1 GLU 123 HG3 0.08 -0.02 0.01 -0.04 2.34 2.36 1n05A1 LEU 124 H 0.03 0.11 0.13 -0.55 8.37 8.10 1n05A1 LEU 124 HA 0.02 0.19 0.84 -0.75 4.35 4.64 1n05A1 LEU 124 HB2 0.02 -0.06 -0.00 -0.04 1.64 1.56 1n05A1 LEU 124 HB3 0.01 0.04 0.00 -0.04 1.64 1.65 1n05A1 LEU 124 HG -0.01 0.13 -0.19 -0.04 1.64 1.53 1n05A1 LEU 124 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1n05A1 LEU 124 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84 1n05A1 ASN 125 H 0.02 0.13 0.09 -0.55 8.53 8.23 1n05A1 ASN 125 HA 0.06 0.03 0.42 -0.75 4.76 4.52 1n05A1 ASN 125 HB2 0.02 -0.00 0.04 -0.04 2.88 2.90 1n05A1 ASN 125 HB3 0.04 0.04 0.02 -0.04 2.79 2.85 1n05A1 ASN 125 HD21 0.02 0.04 0.02 -0.04 7.03 7.06 1n05A1 ASN 125 HD22 0.01 -0.01 0.05 -0.04 7.74 7.76 1n05A1 TYR 126 H 0.17 0.09 0.16 -0.55 8.29 8.16 1n05A1 TYR 126 HA 0.00 0.04 0.38 -0.75 4.56 4.22 1n05A1 TYR 126 HB2 0.01 0.06 0.14 -0.04 3.06 3.23 1n05A1 TYR 126 HB3 0.00 0.01 0.12 -0.04 2.98 3.08 1n05A1 TYR 126 HD2 0.00 0.08 -0.04 -0.04 7.15 7.15 1n05A1 TYR 126 HE2 0.00 0.05 -0.08 -0.04 6.85 6.78 1n05A1 ALA 127 H -0.44 0.14 0.12 -0.55 8.40 7.67 1n05A1 ALA 127 HA -0.20 0.19 0.78 -0.75 4.34 4.35 1n05A1 ALA 127 HB3 -0.11 0.03 0.05 -0.04 1.41 1.33 1n05A1 GLY 128 H -1.73 0.09 -0.06 -0.55 8.43 6.18 1n05A1 GLY 128 HA2 -0.33 0.06 0.35 -0.51 4.01 3.59 1n05A1 GLY 128 HA3 -0.24 0.23 0.80 -0.51 4.01 4.29 1n05A1 LEU 129 H 0.01 0.20 0.16 -0.55 8.37 8.19 1n05A1 LEU 129 HA 0.12 0.11 0.43 -0.75 4.35 4.26 1n05A1 LEU 129 HB2 0.10 0.04 0.13 -0.04 1.64 1.88 1n05A1 LEU 129 HB3 0.04 -0.02 0.18 -0.04 1.64 1.79 1n05A1 LEU 129 HG 0.03 0.02 -0.23 -0.04 1.64 1.43 1n05A1 LEU 129 HD13 0.05 -0.00 0.01 -0.04 0.93 0.96 1n05A1 LEU 129 HD23 0.04 0.02 -0.01 -0.04 0.89 0.89 1n05A1 ASP 130 H -0.02 0.13 -0.01 -0.55 8.40 7.94 1n05A1 ASP 130 HA 0.00 0.12 0.43 -0.75 4.63 4.43 1n05A1 ASP 130 HB2 -0.02 -0.01 0.08 -0.04 2.71 2.73 1n05A1 ASP 130 HB3 -0.01 0.08 -0.01 -0.04 2.70 2.72 1n05A1 LYS 131 H -0.08 0.10 -0.38 -0.55 8.42 7.52 1n05A1 LYS 131 HA -0.04 0.09 0.39 -0.75 4.32 4.00 1n05A1 LYS 131 HB2 -0.11 0.11 0.00 -0.04 1.87 1.83 1n05A1 LYS 131 HB3 -0.13 -0.01 -0.15 -0.04 1.79 1.45 1n05A1 LYS 131 HG2 -0.05 -0.01 0.02 -0.04 1.46 1.38 1n05A1 LYS 131 HG3 -0.08 0.04 -0.00 -0.04 1.46 1.38 1n05A1 LYS 131 HD2 -0.05 0.00 -0.15 -0.04 1.69 1.46 1n05A1 LYS 131 HD3 -0.04 -0.07 0.06 -0.04 1.68 1.59 1n05A1 LYS 131 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.90 1n05A1 LYS 131 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.91 1n05A1 LEU 132 H -0.06 0.40 -0.23 -0.55 8.37 7.94 1n05A1 LEU 132 HA 0.01 0.04 0.37 -0.75 4.35 4.01 1n05A1 LEU 132 HB2 0.13 -0.02 0.09 -0.04 1.64 1.80 1n05A1 LEU 132 HB3 0.07 0.14 0.20 -0.04 1.64 2.01 1n05A1 LEU 132 HG 0.09 -0.01 -0.01 -0.04 1.64 1.67 1n05A1 LEU 132 HD13 0.19 -0.02 -0.03 -0.04 0.93 1.02 1n05A1 LEU 132 HD23 0.01 -0.00 -0.33 -0.04 0.89 0.53 1n05A1 ILE 133 H -0.00 0.50 -0.10 -0.55 8.25 8.10 1n05A1 ILE 133 HA -0.10 0.04 0.38 -0.75 4.18 3.75 1n05A1 ILE 133 HB 0.02 0.03 0.13 -0.04 1.89 2.03 1n05A1 ILE 133 HG12 -0.03 -0.00 -0.00 -0.04 1.49 1.41 1n05A1 ILE 133 HG13 0.00 0.04 0.05 -0.04 1.21 1.26 1n05A1 ILE 133 HG23 0.04 0.01 -0.10 -0.04 0.93 0.83 1n05A1 ILE 133 HD13 0.02 -0.03 -0.08 -0.04 0.88 0.76 1n05A1 GLU 134 H 0.01 0.56 -0.17 -0.55 8.60 8.45 1n05A1 GLU 134 HA 0.13 0.03 0.48 -0.75 4.29 4.18 1n05A1 GLU 134 HB2 0.00 0.05 0.16 -0.04 2.09 2.26 1n05A1 GLU 134 HB3 0.02 -0.03 0.03 -0.04 1.99 1.96 1n05A1 GLU 134 HG2 0.03 -0.02 0.02 -0.04 2.34 2.33 1n05A1 GLU 134 HG3 0.05 -0.02 0.05 -0.04 2.34 2.38 1n05A1 ASP 135 H -0.02 0.60 -0.17 -0.55 8.40 8.25 1n05A1 ASP 135 HA -0.02 0.02 0.44 -0.75 4.63 4.32 1n05A1 ASP 135 HB2 -0.02 0.13 0.15 -0.04 2.71 2.93 1n05A1 ASP 135 HB3 -0.02 -0.04 -0.01 -0.04 2.70 2.58 1n05A1 ILE 136 H -0.09 0.42 -0.25 -0.55 8.25 7.78 1n05A1 ILE 136 HA -0.10 0.01 0.43 -0.75 4.18 3.77 1n05A1 ILE 136 HB -0.33 0.16 0.14 -0.04 1.89 1.82 1n05A1 ILE 136 HG12 -0.19 -0.04 -0.02 -0.04 1.49 1.19 1n05A1 ILE 136 HG13 -0.11 0.11 0.05 -0.04 1.21 1.22 1n05A1 ILE 136 HG23 -0.42 -0.01 -0.15 -0.04 0.93 0.31 1n05A1 ILE 136 HD13 -0.32 -0.03 -0.08 -0.04 0.88 0.42 1n05A1 HIS 137 H -0.12 0.45 -0.11 -0.55 8.41 8.08 1n05A1 HIS 137 HA -0.04 0.06 0.42 -0.75 4.63 4.32 1n05A1 HIS 137 HB2 -0.03 0.07 0.14 -0.04 3.26 3.40 1n05A1 HIS 137 HB3 -0.03 -0.04 0.02 -0.04 3.20 3.11 1n05A1 HIS 137 HD2 -0.02 -0.01 0.02 -0.04 6.97 6.91 1n05A1 HIS 137 HE1 -0.02 -0.05 -0.01 -0.04 7.75 7.62 1n05A1 THR 138 H 0.03 0.45 -0.30 -0.55 8.28 7.91 1n05A1 THR 138 HA -0.00 0.01 0.43 -0.75 4.39 4.07 1n05A1 THR 138 HB -0.02 0.10 0.18 -0.04 4.32 4.53 1n05A1 THR 138 HG23 -0.04 -0.01 -0.11 -0.04 1.22 1.03 1n05A1 ASP 139 H -0.04 0.73 -0.00 -0.55 8.40 8.54 1n05A1 ASP 139 HA -0.07 0.01 0.34 -0.75 4.63 4.15 1n05A1 ASP 139 HB2 -0.03 0.11 0.14 -0.04 2.71 2.88 1n05A1 ASP 139 HB3 -0.03 -0.06 -0.03 -0.04 2.70 2.54 1n05A1 ILE 140 H -0.03 0.56 -0.37 -0.55 8.25 7.86 1n05A1 ILE 140 HA -0.02 -0.01 0.31 -0.75 4.18 3.71 1n05A1 ILE 140 HB 0.03 0.15 0.15 -0.04 1.89 2.17 1n05A1 ILE 140 HG12 0.01 -0.05 -0.07 -0.04 1.49 1.35 1n05A1 ILE 140 HG13 -0.03 0.14 0.02 -0.04 1.21 1.29 1n05A1 ILE 140 HG23 0.03 -0.02 -0.16 -0.04 0.93 0.74 1n05A1 ILE 140 HD13 -0.03 -0.02 -0.09 -0.04 0.88 0.69 1n05A1 ARG 141 H -0.01 0.50 -0.11 -0.55 8.46 8.29 1n05A1 ARG 141 HA -0.03 -0.02 0.44 -0.75 4.34 3.98 1n05A1 ARG 141 HB2 -0.01 0.05 0.18 -0.04 1.90 2.08 1n05A1 ARG 141 HB3 -0.04 0.13 0.18 -0.04 1.80 2.03 1n05A1 ARG 141 HG2 -0.04 -0.03 -0.00 -0.04 1.67 1.56 1n05A1 ARG 141 HG3 -0.02 -0.05 0.05 -0.04 1.67 1.61 1n05A1 ARG 141 HD2 -0.04 0.04 -0.05 -0.04 3.22 3.13 1n05A1 ARG 141 HD3 -0.03 -0.06 -0.01 -0.04 3.22 3.08 1n05A1 VAL 142 H -0.09 0.57 -0.12 -0.55 8.24 8.06 1n05A1 VAL 142 HA -0.14 0.17 0.46 -0.75 4.13 3.86 1n05A1 VAL 142 HB -0.15 0.06 0.08 -0.04 2.12 2.06 1n05A1 VAL 142 HG13 -0.23 -0.01 -0.28 -0.04 0.97 0.41 1n05A1 VAL 142 HG23 -0.09 0.03 0.00 -0.04 0.95 0.85 1n05A1 ALA 143 H -0.17 0.61 -0.16 -0.55 8.40 8.14 1n05A1 ALA 143 HA -0.71 -0.02 0.37 -0.75 4.34 3.24 1n05A1 ALA 143 HB3 -0.10 0.02 0.07 -0.04 1.41 1.36 1n05A1 LEU 144 H -0.10 0.63 -0.08 -0.55 8.37 8.28 1n05A1 LEU 144 HA -0.04 -0.02 0.36 -0.75 4.35 3.91 1n05A1 LEU 144 HB2 -0.04 0.18 0.22 -0.04 1.64 1.96 1n05A1 LEU 144 HB3 -0.02 -0.04 -0.02 -0.04 1.64 1.51 1n05A1 LEU 144 HG 0.03 -0.05 0.02 -0.04 1.64 1.59 1n05A1 LEU 144 HD13 0.03 0.01 0.00 -0.04 0.93 0.93 1n05A1 LEU 144 HD23 0.02 0.01 -0.05 -0.04 0.89 0.82 1n05A1 ASN 145 H -0.12 0.53 -0.15 -0.55 8.53 8.25 1n05A1 ASN 145 HA -0.07 -0.05 0.43 -0.75 4.76 4.32 1n05A1 ASN 145 HB2 -0.14 0.23 0.31 -0.04 2.88 3.23 1n05A1 ASN 145 HB3 -0.09 -0.13 0.06 -0.04 2.79 2.59 1n05A1 ASN 145 HD21 -0.05 -0.16 -0.00 -0.04 7.03 6.77 1n05A1 ASN 145 HD22 -0.08 0.37 0.14 -0.04 7.74 8.13 1n05A1 SER 146 H -0.31 0.72 -0.01 -0.55 8.46 8.31 1n05A1 SER 146 HA -0.29 -0.02 0.46 -0.75 4.49 3.89 1n05A1 SER 146 HB2 -1.03 0.04 0.14 -0.04 3.95 3.06 1n05A1 SER 146 HB3 -0.65 0.09 0.12 -0.04 3.93 3.45 1n05A1 MET 147 H -0.18 0.52 -0.32 -0.55 8.47 7.94 1n05A1 MET 147 HA -0.05 0.08 0.74 -0.75 4.52 4.54 1n05A1 MET 147 HB2 0.02 0.08 0.04 -0.04 2.15 2.24 1n05A1 MET 147 HB3 0.17 -0.10 0.04 -0.04 2.03 2.11 1n05A1 MET 147 HG2 0.26 -0.05 -0.14 -0.04 2.63 2.67 1n05A1 MET 147 HG3 -0.06 0.29 -0.02 -0.04 2.56 2.74 1n05A1 MET 147 HE3 -0.46 -0.03 -0.17 -0.04 2.10 1.40 1n05A1 ASP 148 H -0.05 0.50 -0.28 -0.55 8.40 8.02 1n05A1 ASP 148 HA 0.06 0.01 0.44 -0.75 4.63 4.39 1n05A1 ASP 148 HB2 -0.02 0.24 0.26 -0.04 2.71 3.15 1n05A1 ASP 148 HB3 0.00 -0.06 0.03 -0.04 2.70 2.63 1n05A1 ARG 149 H 0.04 0.21 -0.32 -0.55 8.46 7.84 1n05A1 ARG 149 HA 0.10 0.09 0.51 -0.75 4.34 4.28 1n05A1 ARG 149 HB2 0.28 0.12 0.12 -0.04 1.90 2.37 1n05A1 ARG 149 HB3 0.22 -0.06 0.12 -0.04 1.80 2.04 1n05A1 ARG 149 HG2 0.07 -0.07 0.05 -0.04 1.67 1.69 1n05A1 ARG 149 HG3 0.02 0.00 0.03 -0.04 1.67 1.68 1n05A1 ARG 149 HD2 0.14 -0.03 0.07 -0.04 3.22 3.36 1n05A1 ARG 149 HD3 0.03 -0.08 0.00 -0.04 3.22 3.14 1n05A1 PRO 150 HA 0.10 0.08 0.43 -0.51 4.44 4.54 1n05A1 PRO 150 HB2 0.06 0.02 0.01 -0.04 2.28 2.33 1n05A1 PRO 150 HB3 0.06 0.05 0.14 -0.04 2.02 2.23 1n05A1 PRO 150 HG2 0.09 -0.05 0.13 -0.04 2.03 2.16 1n05A1 PRO 150 HG3 0.06 0.04 0.10 -0.04 2.03 2.20 1n05A1 PRO 150 HD2 0.11 0.11 0.26 -0.04 3.68 4.12 1n05A1 PRO 150 HD3 0.08 0.17 0.25 -0.04 3.65 4.11 1n05A1 SER 151 H 0.15 0.18 -0.10 -0.55 8.46 8.14 1n05A1 SER 151 HA 0.06 0.04 0.42 -0.75 4.49 4.26 1n05A1 SER 151 HB2 0.06 -0.02 0.16 -0.04 3.95 4.11 1n05A1 SER 151 HB3 0.03 0.26 0.17 -0.04 3.93 4.35 1n05A1 TYR 152 H 0.40 0.23 -0.38 -0.55 8.29 7.99 1n05A1 TYR 152 HA 0.32 0.09 0.71 -0.75 4.56 4.92 1n05A1 TYR 152 HB2 0.17 0.15 0.15 -0.04 3.06 3.48 1n05A1 TYR 152 HB3 0.22 -0.05 0.02 -0.04 2.98 3.12 1n05A1 TYR 152 HD2 0.12 -0.13 -0.04 -0.04 7.15 7.05 1n05A1 TYR 152 HE2 -0.00 0.09 -0.20 -0.04 6.85 6.70 1n05A1 SER 153 H 0.31 0.64 0.07 -0.55 8.46 8.93 1n05A1 SER 153 HA 0.39 0.03 0.37 -0.75 4.49 4.54 1n05A1 SER 153 HB2 0.13 -0.10 0.05 -0.04 3.95 3.98 1n05A1 SER 153 HB3 0.19 0.26 0.09 -0.04 3.93 4.42 1n05A1 SER 154 H 0.13 0.38 -0.43 -0.55 8.46 8.00 1n05A1 SER 154 HA -0.01 0.03 0.38 -0.75 4.49 4.14 1n05A1 SER 154 HB2 -0.11 -0.07 0.03 -0.04 3.95 3.75 1n05A1 SER 154 HB3 -0.02 0.05 0.07 -0.04 3.93 4.00 1n05A1 TYR 155 H 0.30 0.56 -0.34 -0.55 8.29 8.26 1n05A1 TYR 155 HA 0.03 0.01 0.41 -0.75 4.56 4.26 1n05A1 TYR 155 HB2 0.32 0.26 0.09 -0.04 3.06 3.69 1n05A1 TYR 155 HB3 0.21 -0.09 0.05 -0.04 2.98 3.10 1n05A1 TYR 155 HD2 0.01 0.06 0.10 -0.04 7.15 7.28 1n05A1 TYR 155 HE2 -0.06 0.01 0.04 -0.04 6.85 6.80 1n05A1 LYS 156 H -0.09 0.49 -0.54 -0.55 8.42 7.72 1n05A1 LYS 156 HA -0.46 0.02 0.33 -0.75 4.32 3.46 1n05A1 LYS 156 HB2 -0.58 0.08 0.09 -0.04 1.87 1.42 1n05A1 LYS 156 HB3 -0.19 0.02 0.00 -0.04 1.79 1.59 1n05A1 LYS 156 HG2 -0.22 -0.03 -0.02 -0.04 1.46 1.15 1n05A1 LYS 156 HG3 -0.54 -0.05 -0.01 -0.04 1.46 0.82 1n05A1 LYS 156 HD2 -0.16 0.01 -0.02 -0.04 1.69 1.48 1n05A1 LYS 156 HD3 -0.11 -0.01 -0.01 -0.04 1.68 1.51 1n05A1 LYS 156 HE2 -0.16 -0.02 0.01 -0.04 2.99 2.78 1n05A1 LYS 156 HE3 -0.11 -0.02 -0.17 -0.04 2.99 2.66 1n05A1 LYS 157 H -0.03 0.41 -0.37 -0.55 8.42 7.87 1n05A1 LYS 157 HA 0.05 0.19 0.71 -0.75 4.32 4.51 1n05A1 LYS 157 HB2 -0.03 0.09 0.06 -0.04 1.87 1.95 1n05A1 LYS 157 HB3 -0.01 -0.06 0.13 -0.04 1.79 1.81 1n05A1 LYS 157 HG2 -0.02 0.01 -0.06 -0.04 1.46 1.35 1n05A1 LYS 157 HG3 -0.04 -0.03 -0.18 -0.04 1.46 1.17 1n05A1 LYS 157 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.63 1n05A1 LYS 157 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.58 1n05A1 LYS 157 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1n05A1 LYS 157 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.90 1n05A1 ASP 158 H 0.10 0.43 -0.52 -0.55 8.40 7.86 1n05A1 ASP 158 HA -0.06 0.09 0.36 -0.75 4.63 4.26 1n05A1 ASP 158 HB2 0.05 0.18 0.14 -0.04 2.71 3.04 1n05A1 ASP 158 HB3 -0.30 -0.09 -0.03 -0.04 2.70 2.24 1n05A1 PRO 159 HA 0.03 0.11 0.33 -0.51 4.44 4.40 1n05A1 PRO 159 HB2 0.03 -0.00 0.02 -0.04 2.28 2.28 1n05A1 PRO 159 HB3 0.02 0.02 0.08 -0.04 2.02 2.09 1n05A1 PRO 159 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 1n05A1 PRO 159 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 1n05A1 PRO 159 HD2 -0.02 0.06 0.18 -0.04 3.68 3.86 1n05A1 PRO 159 HD3 -0.05 0.22 0.21 -0.04 3.65 3.99 1n05A1 PHE 160 H 0.06 0.11 -0.45 -0.55 8.34 7.50 1n05A1 PHE 160 HA -0.06 0.04 0.30 -0.75 4.62 4.15 1n05A1 PHE 160 HB2 -0.15 -0.02 -0.00 -0.04 3.15 2.94 1n05A1 PHE 160 HB3 -0.46 0.06 -0.13 -0.04 3.06 2.50 1n05A1 PHE 160 HD2 -0.20 0.02 -0.13 -0.04 7.28 6.93 1n05A1 PHE 160 HE2 -0.04 0.05 -0.06 -0.04 7.38 7.30 1n05A1 PHE 160 HZ 0.02 -0.09 -0.31 -0.04 7.32 6.90 1n05A1 PHE 161 H 0.01 0.64 -0.53 -0.55 8.34 7.90 1n05A1 PHE 161 HA -0.13 0.06 0.59 -0.75 4.62 4.39 1n05A1 PHE 161 HB2 -0.00 0.23 -0.10 -0.04 3.15 3.23 1n05A1 PHE 161 HB3 -0.03 -0.04 0.03 -0.04 3.06 2.98 1n05A1 PHE 161 HD2 -0.05 0.11 -0.17 -0.04 7.28 7.13 1n05A1 PHE 161 HE2 0.10 0.02 -0.25 -0.04 7.38 7.20 1n05A1 PHE 161 HZ 0.19 0.01 -0.38 -0.04 7.32 7.10 1n05A1 LYS 162 H 0.04 0.50 -0.53 -0.55 8.42 7.88 1n05A1 LYS 162 HA 0.04 0.07 0.13 -0.75 4.32 3.81 1n05A1 LYS 162 HB2 0.03 0.16 0.11 -0.04 1.87 2.13 1n05A1 LYS 162 HB3 0.01 -0.03 0.02 -0.04 1.79 1.75 1n05A1 LYS 162 HG2 0.01 -0.05 0.01 -0.04 1.46 1.39 1n05A1 LYS 162 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 1n05A1 LYS 162 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 1n05A1 LYS 162 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 1n05A1 LYS 162 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.92 1n05A1 LYS 162 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97