============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 17 1.040 8.734 -1.013 -3.050 -99.200 -91.000 TRP6 17 1.020 6.720 -2.121 -3.531 -99.200 -91.000 PHE 36 1.000 3.231 -2.751 7.549 -99.200 -91.000 TRP 39 1.040 4.265 4.573 7.630 -99.200 -91.000 TRP6 39 1.020 5.613 3.381 6.122 -99.200 -91.000 TYR 54 0.840 -0.939 1.973 -12.203 -99.200 -91.000 PHE 72 1.000 -19.174 6.783 6.175 -99.200 -91.000 PHE 81 1.000 -2.969 0.017 -2.015 -99.200 -91.000 TYR 88 0.840 2.077 -2.487 -10.293 -99.200 -91.000 PHE 96 1.000 -5.288 -4.708 1.880 -99.200 -91.000 TYR 102 0.840 -10.581 2.555 8.835 -99.200 -91.000 TYR 129 0.840 10.711 -2.988 -7.455 -99.200 -91.000 TRP 135 1.040 15.019 -4.733 -2.094 -99.200 -91.000 TRP6 135 1.020 14.435 -2.466 -1.920 -99.200 -91.000 PHE 136 1.000 7.611 -6.828 -2.111 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ujoA9 GLY 1 HA2 -0.01 -0.06 0.14 -0.51 4.01 3.57 1ujoA9 GLY 1 HA3 -0.01 -0.05 0.20 -0.51 4.01 3.64 1ujoA9 SER 2 H -0.01 0.04 0.10 -0.55 8.46 8.04 1ujoA9 SER 2 HA -0.01 0.13 0.61 -0.75 4.49 4.46 1ujoA9 SER 2 HB2 -0.01 -0.03 0.11 -0.04 3.95 3.98 1ujoA9 SER 2 HB3 -0.01 -0.00 -0.09 -0.04 3.93 3.78 1ujoA9 SER 3 H -0.02 0.17 0.19 -0.55 8.46 8.26 1ujoA9 SER 3 HA -0.02 0.22 1.01 -0.75 4.49 4.95 1ujoA9 SER 3 HB2 -0.02 -0.03 0.10 -0.04 3.95 3.97 1ujoA9 SER 3 HB3 -0.02 -0.02 -0.04 -0.04 3.93 3.81 1ujoA9 GLY 4 H -0.02 0.30 0.16 -0.55 8.43 8.33 1ujoA9 GLY 4 HA2 -0.03 0.11 0.77 -0.51 4.01 4.35 1ujoA9 GLY 4 HA3 -0.02 0.03 0.25 -0.51 4.01 3.76 1ujoA9 SER 5 H -0.03 0.17 -0.00 -0.55 8.46 8.05 1ujoA9 SER 5 HA -0.03 0.09 0.57 -0.75 4.49 4.36 1ujoA9 SER 5 HB2 -0.02 -0.01 -0.32 -0.04 3.95 3.55 1ujoA9 SER 5 HB3 -0.03 -0.02 0.06 -0.04 3.93 3.90 1ujoA9 SER 6 H -0.04 0.15 0.09 -0.55 8.46 8.12 1ujoA9 SER 6 HA -0.06 0.05 0.43 -0.75 4.49 4.16 1ujoA9 SER 6 HB2 -0.06 0.08 -0.01 -0.04 3.95 3.93 1ujoA9 SER 6 HB3 -0.04 0.03 0.10 -0.04 3.93 3.98 1ujoA9 GLY 7 H -0.08 0.17 0.17 -0.55 8.43 8.14 1ujoA9 GLY 7 HA2 -0.07 0.10 0.61 -0.51 4.01 4.14 1ujoA9 GLY 7 HA3 -0.10 -0.01 0.42 -0.51 4.01 3.80 1ujoA9 GLU 8 H -0.06 0.40 -0.15 -0.55 8.60 8.24 1ujoA9 GLU 8 HA -0.06 0.09 0.30 -0.75 4.29 3.86 1ujoA9 GLU 8 HB2 -0.12 0.09 -0.30 -0.04 2.09 1.72 1ujoA9 GLU 8 HB3 -0.08 -0.19 0.12 -0.04 1.99 1.80 1ujoA9 GLU 8 HG2 -0.04 0.08 0.07 -0.04 2.34 2.41 1ujoA9 GLU 8 HG3 -0.05 0.03 -0.06 -0.04 2.34 2.21 1ujoA9 GLU 9 H -0.07 0.08 0.15 -0.55 8.60 8.21 1ujoA9 GLU 9 HA -0.09 0.23 0.72 -0.75 4.29 4.40 1ujoA9 GLU 9 HB2 -0.06 -0.04 0.15 -0.04 2.09 2.11 1ujoA9 GLU 9 HB3 -0.08 0.10 -0.02 -0.04 1.99 1.96 1ujoA9 GLU 9 HG2 -0.07 0.01 -0.04 -0.04 2.34 2.20 1ujoA9 GLU 9 HG3 -0.05 0.02 -0.01 -0.04 2.34 2.25 1ujoA9 LEU 10 H -0.08 0.06 0.12 -0.55 8.37 7.92 1ujoA9 LEU 10 HA -0.13 0.17 0.37 -0.75 4.35 4.00 1ujoA9 LEU 10 HB2 -0.05 -0.05 0.17 -0.04 1.64 1.67 1ujoA9 LEU 10 HB3 -0.06 0.01 0.02 -0.04 1.64 1.57 1ujoA9 LEU 10 HG -0.08 0.07 0.05 -0.04 1.64 1.64 1ujoA9 LEU 10 HD13 0.01 0.01 0.00 -0.04 0.93 0.92 1ujoA9 LEU 10 HD23 -0.10 0.02 -0.04 -0.04 0.89 0.73 1ujoA9 GLU 11 H -0.16 0.05 -0.17 -0.55 8.60 7.77 1ujoA9 GLU 11 HA -0.39 0.01 0.28 -0.75 4.29 3.43 1ujoA9 GLU 11 HB2 -0.31 -0.09 0.02 -0.04 2.09 1.67 1ujoA9 GLU 11 HB3 -0.34 0.31 0.05 -0.04 1.99 1.97 1ujoA9 GLU 11 HG2 -1.91 -0.01 -0.00 -0.04 2.34 0.37 1ujoA9 GLU 11 HG3 -1.11 -0.04 -0.03 -0.04 2.34 1.12 1ujoA9 GLU 12 H -0.18 0.28 -0.36 -0.55 8.60 7.78 1ujoA9 GLU 12 HA -0.16 -0.03 0.33 -0.75 4.29 3.68 1ujoA9 GLU 12 HB2 -0.14 0.19 0.17 -0.04 2.09 2.27 1ujoA9 GLU 12 HB3 -0.13 -0.03 0.01 -0.04 1.99 1.80 1ujoA9 GLU 12 HG2 -0.14 0.31 0.06 -0.04 2.34 2.53 1ujoA9 GLU 12 HG3 -0.11 -0.06 0.05 -0.04 2.34 2.18 1ujoA9 ARG 13 H -0.16 0.50 -0.12 -0.55 8.46 8.12 1ujoA9 ARG 13 HA -0.26 0.00 0.41 -0.75 4.34 3.74 1ujoA9 ARG 13 HB2 -0.21 0.06 0.18 -0.04 1.90 1.89 1ujoA9 ARG 13 HB3 -0.29 -0.01 -0.05 -0.04 1.80 1.40 1ujoA9 ARG 13 HG2 -0.28 -0.05 0.02 -0.04 1.67 1.32 1ujoA9 ARG 13 HG3 -0.24 0.06 0.01 -0.04 1.67 1.46 1ujoA9 ARG 13 HD2 -0.47 0.03 -0.04 -0.04 3.22 2.70 1ujoA9 ARG 13 HD3 -0.69 -0.07 0.02 -0.04 3.22 2.43 1ujoA9 LEU 14 H -0.09 0.85 0.07 -0.55 8.37 8.66 1ujoA9 LEU 14 HA 0.32 -0.02 0.32 -0.75 4.35 4.21 1ujoA9 LEU 14 HB2 0.03 0.06 0.12 -0.04 1.64 1.81 1ujoA9 LEU 14 HB3 0.38 -0.05 -0.03 -0.04 1.64 1.91 1ujoA9 LEU 14 HG -0.01 0.04 -0.08 -0.04 1.64 1.55 1ujoA9 LEU 14 HD13 0.19 -0.04 -0.12 -0.04 0.93 0.92 1ujoA9 LEU 14 HD23 0.56 -0.00 -0.05 -0.04 0.89 1.36 1ujoA9 VAL 15 H 0.08 0.78 -0.14 -0.55 8.24 8.41 1ujoA9 VAL 15 HA 0.56 -0.05 0.44 -0.75 4.13 4.33 1ujoA9 VAL 15 HB -0.04 0.17 0.13 -0.04 2.12 2.34 1ujoA9 VAL 15 HG13 -0.37 -0.02 -0.03 -0.04 0.97 0.51 1ujoA9 VAL 15 HG23 0.17 0.02 -0.02 -0.04 0.95 1.08 1ujoA9 GLU 16 H -0.01 0.69 0.05 -0.55 8.60 8.79 1ujoA9 GLU 16 HA 0.01 -0.04 0.34 -0.75 4.29 3.85 1ujoA9 GLU 16 HB2 -0.30 0.14 0.25 -0.04 2.09 2.14 1ujoA9 GLU 16 HB3 -0.36 -0.08 0.09 -0.04 1.99 1.59 1ujoA9 GLU 16 HG2 -0.11 -0.01 0.12 -0.04 2.34 2.30 1ujoA9 GLU 16 HG3 -0.19 -0.07 -0.13 -0.04 2.34 1.91 1ujoA9 TRP 17 H 0.34 0.45 -0.80 -0.55 7.97 7.41 1ujoA9 TRP 17 HA 0.52 0.02 0.66 -0.75 4.62 5.07 1ujoA9 TRP 17 HB2 0.52 -0.02 0.03 -0.04 3.23 3.72 1ujoA9 TRP 17 HB3 0.33 0.26 0.23 -0.04 3.23 4.01 1ujoA9 TRP 17 HD1 0.44 -0.10 0.08 -0.04 7.22 7.60 1ujoA9 TRP 17 HE1 -0.22 -0.03 -0.02 -0.04 10.20 9.89 1ujoA9 TRP 17 HE3 0.55 0.02 0.01 -0.04 7.59 8.14 1ujoA9 TRP 17 HZ2 -0.40 0.09 -0.07 -0.04 7.44 7.02 1ujoA9 TRP 17 HZ3 -0.04 -0.06 -0.01 -0.04 7.13 6.99 1ujoA9 TRP 17 HH2 -0.26 0.02 -0.24 -0.04 7.19 6.67 1ujoA9 ILE 18 H 0.25 0.49 0.26 -0.55 8.25 8.71 1ujoA9 ILE 18 HA -0.35 -0.04 0.39 -0.75 4.18 3.43 1ujoA9 ILE 18 HB 0.32 0.07 0.17 -0.04 1.89 2.42 1ujoA9 ILE 18 HG12 -0.36 -0.05 0.04 -0.04 1.49 1.08 1ujoA9 ILE 18 HG13 -0.22 0.01 0.11 -0.04 1.21 1.08 1ujoA9 ILE 18 HG23 -0.47 -0.03 0.01 -0.04 0.93 0.41 1ujoA9 ILE 18 HD13 0.25 -0.02 -0.09 -0.04 0.88 0.97 1ujoA9 VAL 19 H 0.25 0.47 -0.82 -0.55 8.24 7.59 1ujoA9 VAL 19 HA 0.21 0.06 0.45 -0.75 4.13 4.09 1ujoA9 VAL 19 HB 0.17 0.17 0.03 -0.04 2.12 2.44 1ujoA9 VAL 19 HG13 0.11 -0.03 -0.17 -0.04 0.97 0.84 1ujoA9 VAL 19 HG23 0.17 0.04 -0.13 -0.04 0.95 0.99 1ujoA9 VAL 20 H 0.30 0.34 0.04 -0.55 8.24 8.38 1ujoA9 VAL 20 HA 0.19 0.03 0.41 -0.75 4.13 4.01 1ujoA9 VAL 20 HB 0.33 -0.01 0.06 -0.04 2.12 2.46 1ujoA9 VAL 20 HG13 0.53 -0.02 0.19 -0.04 0.97 1.63 1ujoA9 VAL 20 HG23 0.59 0.02 0.03 -0.04 0.95 1.55 1ujoA9 GLN 21 H 0.11 0.69 -0.11 -0.55 8.47 8.62 1ujoA9 GLN 21 HA 0.05 0.05 0.38 -0.75 4.36 4.09 1ujoA9 GLN 21 HB2 -0.37 -0.12 0.09 -0.04 2.15 1.71 1ujoA9 GLN 21 HB3 -0.29 0.06 -0.02 -0.04 2.02 1.73 1ujoA9 GLN 21 HG2 0.13 -0.11 -0.01 -0.04 2.40 2.37 1ujoA9 GLN 21 HG3 -1.67 -0.10 -0.15 -0.04 2.39 0.43 1ujoA9 GLN 21 HE21 0.11 0.01 0.01 -0.04 6.97 7.05 1ujoA9 GLN 21 HE22 0.08 0.27 -0.03 -0.04 7.69 7.97 1ujoA9 CYS 22 H -0.11 0.36 0.05 -0.55 8.50 8.25 1ujoA9 CYS 22 HA -0.08 0.03 0.39 -0.75 4.58 4.16 1ujoA9 CYS 22 HB2 -0.06 0.25 0.28 -0.04 2.97 3.40 1ujoA9 CYS 22 HB3 -0.07 -0.14 0.07 -0.04 2.97 2.79 1ujoA9 GLY 23 H 0.06 0.31 0.00 -0.55 8.43 8.25 1ujoA9 GLY 23 HA2 0.08 0.15 0.33 -0.51 4.01 4.05 1ujoA9 GLY 23 HA3 0.04 0.16 0.80 -0.51 4.01 4.50 1ujoA9 PRO 24 HA 0.07 0.05 0.50 -0.51 4.44 4.55 1ujoA9 PRO 24 HB2 0.04 0.01 0.23 -0.04 2.28 2.52 1ujoA9 PRO 24 HB3 0.05 -0.00 0.10 -0.04 2.02 2.13 1ujoA9 PRO 24 HG2 0.04 0.03 0.08 -0.04 2.03 2.14 1ujoA9 PRO 24 HG3 0.05 0.02 0.07 -0.04 2.03 2.13 1ujoA9 PRO 24 HD2 0.05 0.16 0.12 -0.04 3.68 3.97 1ujoA9 PRO 24 HD3 0.07 0.17 0.17 -0.04 3.65 4.02 1ujoA9 ASP 25 H 0.07 0.51 -0.25 -0.55 8.40 8.18 1ujoA9 ASP 25 HA 0.04 0.22 0.92 -0.75 4.63 5.05 1ujoA9 ASP 25 HB2 0.02 0.08 -0.16 -0.04 2.71 2.61 1ujoA9 ASP 25 HB3 0.02 -0.00 -0.15 -0.04 2.70 2.52 1ujoA9 VAL 26 H 0.06 0.24 0.12 -0.55 8.24 8.11 1ujoA9 VAL 26 HA 0.06 0.08 0.48 -0.75 4.13 3.99 1ujoA9 VAL 26 HB -0.03 -0.07 0.03 -0.04 2.12 2.01 1ujoA9 VAL 26 HG13 -0.08 0.00 0.01 -0.04 0.97 0.86 1ujoA9 VAL 26 HG23 0.17 0.01 0.04 -0.04 0.95 1.13 1ujoA9 GLY 27 H 0.17 0.05 -0.12 -0.55 8.43 7.98 1ujoA9 GLY 27 HA2 0.09 0.01 0.15 -0.51 4.01 3.75 1ujoA9 GLY 27 HA3 0.13 0.14 0.60 -0.51 4.01 4.38 1ujoA9 ARG 28 H -0.05 0.23 0.15 -0.55 8.46 8.24 1ujoA9 ARG 28 HA -0.84 0.18 0.72 -0.75 4.34 3.64 1ujoA9 ARG 28 HB2 -0.17 -0.08 -0.14 -0.04 1.90 1.47 1ujoA9 ARG 28 HB3 -0.33 0.14 -0.04 -0.04 1.80 1.53 1ujoA9 ARG 28 HG2 -0.58 -0.01 0.09 -0.04 1.67 1.13 1ujoA9 ARG 28 HG3 -0.16 0.02 -0.11 -0.04 1.67 1.38 1ujoA9 ARG 28 HD2 -0.21 0.02 -0.03 -0.04 3.22 2.96 1ujoA9 ARG 28 HD3 -0.28 -0.05 -0.00 -0.04 3.22 2.84 1ujoA9 PRO 29 HA -0.48 0.09 0.46 -0.51 4.44 4.00 1ujoA9 PRO 29 HB2 -0.13 0.01 -0.07 -0.04 2.28 2.04 1ujoA9 PRO 29 HB3 -0.17 -0.04 -0.11 -0.04 2.02 1.65 1ujoA9 PRO 29 HG2 -0.31 0.06 0.01 -0.04 2.03 1.74 1ujoA9 PRO 29 HG3 -0.41 0.00 0.03 -0.04 2.03 1.61 1ujoA9 PRO 29 HD2 -0.61 0.12 0.15 -0.04 3.68 3.30 1ujoA9 PRO 29 HD3 -1.82 0.16 0.15 -0.04 3.65 2.10 1ujoA9 ASP 30 H -0.08 -0.05 0.12 -0.55 8.40 7.84 1ujoA9 ASP 30 HA -0.08 0.15 0.37 -0.75 4.63 4.32 1ujoA9 ASP 30 HB2 -0.02 -0.07 0.19 -0.04 2.71 2.77 1ujoA9 ASP 30 HB3 -0.03 0.01 0.08 -0.04 2.70 2.72 1ujoA9 ARG 31 H -0.04 0.08 0.08 -0.55 8.46 8.03 1ujoA9 ARG 31 HA -0.06 0.11 0.29 -0.75 4.34 3.93 1ujoA9 ARG 31 HB2 -0.03 -0.01 -0.05 -0.04 1.90 1.77 1ujoA9 ARG 31 HB3 -0.03 0.01 0.08 -0.04 1.80 1.81 1ujoA9 ARG 31 HG2 -0.03 0.05 0.04 -0.04 1.67 1.69 1ujoA9 ARG 31 HG3 -0.04 -0.01 0.07 -0.04 1.67 1.65 1ujoA9 ARG 31 HD2 -0.03 0.01 0.04 -0.04 3.22 3.20 1ujoA9 ARG 31 HD3 -0.02 -0.03 0.02 -0.04 3.22 3.14 1ujoA9 GLY 32 H -0.04 0.15 0.12 -0.55 8.43 8.11 1ujoA9 GLY 32 HA2 -0.04 -0.04 0.47 -0.51 4.01 3.89 1ujoA9 GLY 32 HA3 -0.04 0.19 0.33 -0.51 4.01 3.98 1ujoA9 ARG 33 H -0.00 0.06 0.02 -0.55 8.46 7.98 1ujoA9 ARG 33 HA -0.01 0.04 0.32 -0.75 4.34 3.94 1ujoA9 ARG 33 HB2 -0.01 -0.02 -0.53 -0.04 1.90 1.30 1ujoA9 ARG 33 HB3 -0.01 -0.01 -0.04 -0.04 1.80 1.71 1ujoA9 ARG 33 HG2 -0.01 -0.00 0.17 -0.04 1.67 1.79 1ujoA9 ARG 33 HG3 -0.01 -0.00 0.08 -0.04 1.67 1.70 1ujoA9 ARG 33 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1ujoA9 ARG 33 HD3 -0.01 -0.05 0.00 -0.04 3.22 3.12 1ujoA9 LEU 34 H 0.00 0.30 -0.14 -0.55 8.37 7.98 1ujoA9 LEU 34 HA 0.03 0.05 0.77 -0.75 4.35 4.45 1ujoA9 LEU 34 HB2 -0.00 0.03 0.12 -0.04 1.64 1.75 1ujoA9 LEU 34 HB3 0.00 0.07 0.07 -0.04 1.64 1.74 1ujoA9 LEU 34 HG -0.00 -0.06 -0.10 -0.04 1.64 1.44 1ujoA9 LEU 34 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 1ujoA9 LEU 34 HD23 -0.00 0.10 -0.28 -0.04 0.89 0.67 1ujoA9 GLY 35 H 0.07 -0.03 0.05 -0.55 8.43 7.98 1ujoA9 GLY 35 HA2 0.04 0.22 0.71 -0.51 4.01 4.47 1ujoA9 GLY 35 HA3 0.02 0.12 0.32 -0.51 4.01 3.96 1ujoA9 PHE 36 H 0.19 0.20 0.13 -0.55 8.34 8.31 1ujoA9 PHE 36 HA 0.17 0.15 0.39 -0.75 4.62 4.57 1ujoA9 PHE 36 HB2 0.00 0.09 0.11 -0.04 3.15 3.31 1ujoA9 PHE 36 HB3 0.03 -0.07 0.11 -0.04 3.06 3.09 1ujoA9 PHE 36 HD2 0.14 -0.00 -0.05 -0.04 7.28 7.33 1ujoA9 PHE 36 HE2 0.19 0.03 -0.09 -0.04 7.38 7.46 1ujoA9 PHE 36 HZ 0.15 0.04 -0.08 -0.04 7.32 7.38 1ujoA9 GLN 37 H 0.13 -0.01 -0.18 -0.55 8.47 7.87 1ujoA9 GLN 37 HA -0.16 0.12 0.31 -0.75 4.36 3.87 1ujoA9 GLN 37 HB2 0.04 -0.04 0.09 -0.04 2.15 2.20 1ujoA9 GLN 37 HB3 -0.00 -0.04 -0.01 -0.04 2.02 1.93 1ujoA9 GLN 37 HG2 -0.07 0.06 0.05 -0.04 2.40 2.40 1ujoA9 GLN 37 HG3 -0.03 -0.05 0.04 -0.04 2.39 2.31 1ujoA9 GLN 37 HE21 -0.08 0.05 -0.09 -0.04 6.97 6.80 1ujoA9 GLN 37 HE22 -0.04 -0.07 -0.10 -0.04 7.69 7.44 1ujoA9 VAL 38 H 0.03 0.01 -0.32 -0.55 8.24 7.41 1ujoA9 VAL 38 HA -0.02 0.10 0.42 -0.75 4.13 3.88 1ujoA9 VAL 38 HB 0.05 0.08 0.07 -0.04 2.12 2.28 1ujoA9 VAL 38 HG13 0.02 0.00 -0.01 -0.04 0.97 0.94 1ujoA9 VAL 38 HG23 -0.01 0.00 -0.06 -0.04 0.95 0.84 1ujoA9 TRP 39 H 0.19 0.66 -0.12 -0.55 7.97 8.15 1ujoA9 TRP 39 HA -0.05 0.03 0.35 -0.75 4.62 4.20 1ujoA9 TRP 39 HB2 -0.00 -0.03 0.00 -0.04 3.23 3.16 1ujoA9 TRP 39 HB3 -0.11 0.09 0.08 -0.04 3.23 3.24 1ujoA9 TRP 39 HD1 -0.02 0.00 -0.09 -0.04 7.22 7.07 1ujoA9 TRP 39 HE1 -0.01 0.18 -0.45 -0.04 10.20 9.88 1ujoA9 TRP 39 HE3 0.11 -0.02 -0.07 -0.04 7.59 7.57 1ujoA9 TRP 39 HZ2 -0.00 0.31 -0.23 -0.04 7.44 7.47 1ujoA9 TRP 39 HZ3 0.15 -0.06 -0.01 -0.04 7.13 7.16 1ujoA9 TRP 39 HH2 0.02 0.06 -0.10 -0.04 7.19 7.13 1ujoA9 LEU 40 H -0.12 0.48 -0.50 -0.55 8.37 7.69 1ujoA9 LEU 40 HA -0.28 0.03 0.84 -0.75 4.35 4.17 1ujoA9 LEU 40 HB2 -0.38 0.05 0.12 -0.04 1.64 1.38 1ujoA9 LEU 40 HB3 -0.23 -0.06 0.14 -0.04 1.64 1.46 1ujoA9 LEU 40 HG -0.38 0.06 -0.11 -0.04 1.64 1.17 1ujoA9 LEU 40 HD13 -0.18 -0.01 -0.04 -0.04 0.93 0.65 1ujoA9 LEU 40 HD23 -0.61 0.05 -0.28 -0.04 0.89 0.02 1ujoA9 LYS 41 H -0.07 0.39 -0.40 -0.55 8.42 7.79 1ujoA9 LYS 41 HA 0.04 0.17 0.88 -0.75 4.32 4.65 1ujoA9 LYS 41 HB2 -0.03 0.17 -0.00 -0.04 1.87 1.97 1ujoA9 LYS 41 HB3 -0.00 0.08 0.29 -0.04 1.79 2.12 1ujoA9 LYS 41 HG2 0.15 -0.04 -0.30 -0.04 1.46 1.23 1ujoA9 LYS 41 HG3 0.10 -0.03 0.05 -0.04 1.46 1.53 1ujoA9 LYS 41 HD2 -0.12 0.02 0.02 -0.04 1.69 1.56 1ujoA9 LYS 41 HD3 -0.04 -0.04 0.03 -0.04 1.68 1.59 1ujoA9 LYS 41 HE2 -0.11 -0.03 -0.02 -0.04 2.99 2.79 1ujoA9 LYS 41 HE3 -0.90 -0.03 -0.01 -0.04 2.99 2.01 1ujoA9 ASN 42 H -0.01 0.28 0.16 -0.55 8.53 8.41 1ujoA9 ASN 42 HA 0.05 0.04 0.40 -0.75 4.76 4.50 1ujoA9 ASN 42 HB2 -0.03 0.14 0.22 -0.04 2.88 3.17 1ujoA9 ASN 42 HB3 -0.06 -0.21 0.11 -0.04 2.79 2.58 1ujoA9 ASN 42 HD21 -0.03 0.04 0.07 -0.04 7.03 7.07 1ujoA9 ASN 42 HD22 -0.01 0.02 0.07 -0.04 7.74 7.78 1ujoA9 GLY 43 H -0.09 0.06 -0.35 -0.55 8.43 7.50 1ujoA9 GLY 43 HA2 -0.05 0.01 0.15 -0.51 4.01 3.61 1ujoA9 GLY 43 HA3 0.00 0.28 0.57 -0.51 4.01 4.36 1ujoA9 VAL 44 H -0.07 0.12 -0.40 -0.55 8.24 7.33 1ujoA9 VAL 44 HA -0.08 0.15 0.28 -0.75 4.13 3.74 1ujoA9 VAL 44 HB -0.09 -0.11 0.10 -0.04 2.12 1.97 1ujoA9 VAL 44 HG13 -0.08 0.05 -0.14 -0.04 0.97 0.76 1ujoA9 VAL 44 HG23 -0.04 0.04 0.02 -0.04 0.95 0.93 1ujoA9 ILE 45 H -0.22 0.05 -0.15 -0.55 8.25 7.38 1ujoA9 ILE 45 HA -0.26 0.16 0.40 -0.75 4.18 3.72 1ujoA9 ILE 45 HB -0.49 -0.04 0.13 -0.04 1.89 1.45 1ujoA9 ILE 45 HG12 -0.27 0.05 0.04 -0.04 1.49 1.26 1ujoA9 ILE 45 HG13 -0.29 -0.08 0.09 -0.04 1.21 0.88 1ujoA9 ILE 45 HG23 -0.71 0.02 -0.12 -0.04 0.93 0.08 1ujoA9 ILE 45 HD13 -0.72 0.06 0.01 -0.04 0.88 0.19 1ujoA9 LEU 46 H -0.36 0.00 -0.19 -0.55 8.37 7.27 1ujoA9 LEU 46 HA -0.65 0.01 0.38 -0.75 4.35 3.34 1ujoA9 LEU 46 HB2 -0.34 0.02 0.11 -0.04 1.64 1.38 1ujoA9 LEU 46 HB3 -1.58 0.02 0.01 -0.04 1.64 0.06 1ujoA9 LEU 46 HG -0.40 -0.06 0.05 -0.04 1.64 1.20 1ujoA9 LEU 46 HD13 0.08 0.02 0.01 -0.04 0.93 0.99 1ujoA9 LEU 46 HD23 -0.53 -0.00 0.04 -0.04 0.89 0.36 1ujoA9 SER 47 H -0.22 0.87 -0.31 -0.55 8.46 8.25 1ujoA9 SER 47 HA -0.08 -0.04 0.38 -0.75 4.49 4.00 1ujoA9 SER 47 HB2 -0.09 0.16 0.06 -0.04 3.95 4.04 1ujoA9 SER 47 HB3 -0.05 -0.10 -0.06 -0.04 3.93 3.68 1ujoA9 LYS 48 H -0.21 0.41 -0.24 -0.55 8.42 7.83 1ujoA9 LYS 48 HA -0.10 0.06 0.54 -0.75 4.32 4.06 1ujoA9 LYS 48 HB2 -0.19 0.02 0.27 -0.04 1.87 1.93 1ujoA9 LYS 48 HB3 -0.13 0.00 0.04 -0.04 1.79 1.65 1ujoA9 LYS 48 HG2 -0.08 0.01 0.00 -0.04 1.46 1.35 1ujoA9 LYS 48 HG3 -0.10 0.06 -0.04 -0.04 1.46 1.34 1ujoA9 LYS 48 HD2 -0.11 -0.13 -0.16 -0.04 1.69 1.25 1ujoA9 LYS 48 HD3 -0.10 0.01 -0.02 -0.04 1.68 1.53 1ujoA9 LYS 48 HE2 -0.06 0.01 -0.09 -0.04 2.99 2.81 1ujoA9 LYS 48 HE3 -0.05 -0.03 -0.08 -0.04 2.99 2.79 1ujoA9 LEU 49 H -0.32 0.50 -0.02 -0.55 8.37 7.99 1ujoA9 LEU 49 HA -0.30 0.06 0.37 -0.75 4.35 3.73 1ujoA9 LEU 49 HB2 -0.47 -0.03 0.09 -0.04 1.64 1.20 1ujoA9 LEU 49 HB3 -0.50 0.02 0.23 -0.04 1.64 1.35 1ujoA9 LEU 49 HG -0.64 0.06 -0.15 -0.04 1.64 0.87 1ujoA9 LEU 49 HD13 -0.78 -0.01 -0.00 -0.04 0.93 0.09 1ujoA9 LEU 49 HD23 -0.69 -0.02 -0.00 -0.04 0.89 0.13 1ujoA9 VAL 50 H -0.28 0.40 0.06 -0.55 8.24 7.87 1ujoA9 VAL 50 HA -0.14 -0.01 0.32 -0.75 4.13 3.55 1ujoA9 VAL 50 HB 0.12 -0.04 0.12 -0.04 2.12 2.28 1ujoA9 VAL 50 HG13 0.04 0.04 0.04 -0.04 0.97 1.05 1ujoA9 VAL 50 HG23 0.21 -0.01 -0.10 -0.04 0.95 1.01 1ujoA9 ASN 51 H -0.05 0.24 -0.57 -0.55 8.53 7.61 1ujoA9 ASN 51 HA 0.08 -0.08 0.36 -0.75 4.76 4.36 1ujoA9 ASN 51 HB2 -0.05 0.14 0.23 -0.04 2.88 3.17 1ujoA9 ASN 51 HB3 -0.02 0.03 -0.04 -0.04 2.79 2.73 1ujoA9 ASN 51 HD21 -0.05 0.35 -0.04 -0.04 7.03 7.26 1ujoA9 ASN 51 HD22 -0.04 -0.08 -0.32 -0.04 7.74 7.26 1ujoA9 SER 52 H -0.07 0.78 0.04 -0.55 8.46 8.66 1ujoA9 SER 52 HA -0.01 -0.08 0.34 -0.75 4.49 3.99 1ujoA9 SER 52 HB2 -0.04 -0.02 0.07 -0.04 3.95 3.91 1ujoA9 SER 52 HB3 -0.10 0.06 0.16 -0.04 3.93 4.01 1ujoA9 LEU 53 H -0.04 0.28 -0.48 -0.55 8.37 7.58 1ujoA9 LEU 53 HA 0.04 0.13 0.52 -0.75 4.35 4.29 1ujoA9 LEU 53 HB2 -0.14 0.06 0.24 -0.04 1.64 1.77 1ujoA9 LEU 53 HB3 0.03 -0.12 0.02 -0.04 1.64 1.53 1ujoA9 LEU 53 HG -0.15 0.14 -0.08 -0.04 1.64 1.51 1ujoA9 LEU 53 HD13 -0.47 -0.06 -0.06 -0.04 0.93 0.29 1ujoA9 LEU 53 HD23 0.11 -0.03 -0.04 -0.04 0.89 0.89 1ujoA9 TYR 54 H 0.12 0.18 0.17 -0.55 8.29 8.21 1ujoA9 TYR 54 HA 0.10 -0.07 0.36 -0.75 4.56 4.19 1ujoA9 TYR 54 HB2 0.02 0.11 0.19 -0.04 3.06 3.34 1ujoA9 TYR 54 HB3 0.04 -0.12 0.07 -0.04 2.98 2.92 1ujoA9 TYR 54 HD2 0.04 0.12 0.01 -0.04 7.15 7.27 1ujoA9 TYR 54 HE2 0.08 -0.02 -0.05 -0.04 6.85 6.82 1ujoA9 PRO 55 HA 0.07 0.29 0.58 -0.51 4.44 4.87 1ujoA9 PRO 55 HB2 0.06 -0.32 0.22 -0.04 2.28 2.19 1ujoA9 PRO 55 HB3 0.06 0.13 0.19 -0.04 2.02 2.35 1ujoA9 PRO 55 HG2 0.10 -0.05 -0.05 -0.04 2.03 1.99 1ujoA9 PRO 55 HG3 0.08 0.09 0.08 -0.04 2.03 2.24 1ujoA9 PRO 55 HD2 0.31 -0.00 0.14 -0.04 3.68 4.09 1ujoA9 PRO 55 HD3 0.14 0.17 0.19 -0.04 3.65 4.12 1ujoA9 GLU 56 H 0.04 0.11 0.20 -0.55 8.60 8.40 1ujoA9 GLU 56 HA 0.03 0.27 0.75 -0.75 4.29 4.59 1ujoA9 GLU 56 HB2 0.02 0.00 0.07 -0.04 2.09 2.14 1ujoA9 GLU 56 HB3 0.02 0.08 0.08 -0.04 1.99 2.13 1ujoA9 GLU 56 HG2 0.03 0.01 0.14 -0.04 2.34 2.47 1ujoA9 GLU 56 HG3 0.02 -0.02 0.00 -0.04 2.34 2.30 1ujoA9 GLY 57 H 0.04 0.04 -0.01 -0.55 8.43 7.96 1ujoA9 GLY 57 HA2 0.02 0.16 0.51 -0.51 4.01 4.19 1ujoA9 GLY 57 HA3 0.03 -0.01 0.32 -0.51 4.01 3.84 1ujoA9 SER 58 H 0.04 0.08 -1.04 -0.55 8.46 6.99 1ujoA9 SER 58 HA 0.01 0.19 0.84 -0.75 4.49 4.77 1ujoA9 SER 58 HB2 0.13 -0.07 -0.20 -0.04 3.95 3.77 1ujoA9 SER 58 HB3 0.12 0.01 -0.00 -0.04 3.93 4.01 1ujoA9 LYS 59 H 0.02 0.27 -0.05 -0.55 8.42 8.11 1ujoA9 LYS 59 HA -0.05 0.07 0.37 -0.75 4.32 3.96 1ujoA9 LYS 59 HB2 -0.02 -0.02 -0.29 -0.04 1.87 1.51 1ujoA9 LYS 59 HB3 -0.03 0.01 0.08 -0.04 1.79 1.81 1ujoA9 LYS 59 HG2 -0.01 -0.08 0.02 -0.04 1.46 1.35 1ujoA9 LYS 59 HG3 -0.01 0.03 0.06 -0.04 1.46 1.50 1ujoA9 LYS 59 HD2 0.03 0.23 0.20 -0.04 1.69 2.10 1ujoA9 LYS 59 HD3 0.01 0.02 0.13 -0.04 1.68 1.80 1ujoA9 LYS 59 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1ujoA9 LYS 59 HE3 0.03 0.11 -0.10 -0.04 2.99 2.99 1ujoA9 PRO 60 HA -0.18 0.14 0.49 -0.51 4.44 4.38 1ujoA9 PRO 60 HB2 -0.24 -0.01 0.00 -0.04 2.28 1.98 1ujoA9 PRO 60 HB3 -0.48 0.02 0.03 -0.04 2.02 1.55 1ujoA9 PRO 60 HG2 -0.31 -0.04 0.02 -0.04 2.03 1.67 1ujoA9 PRO 60 HG3 -1.83 0.06 0.01 -0.04 2.03 0.23 1ujoA9 PRO 60 HD2 -0.14 0.13 0.16 -0.04 3.68 3.79 1ujoA9 PRO 60 HD3 -0.34 0.07 0.07 -0.04 3.65 3.41 1ujoA9 VAL 61 H -0.10 0.09 0.03 -0.55 8.24 7.71 1ujoA9 VAL 61 HA -0.05 0.13 0.63 -0.75 4.13 4.09 1ujoA9 VAL 61 HB -0.03 0.10 0.01 -0.04 2.12 2.16 1ujoA9 VAL 61 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.79 1ujoA9 VAL 61 HG23 0.01 -0.00 -0.17 -0.04 0.95 0.75 1ujoA9 LYS 62 H -0.03 0.13 0.00 -0.55 8.42 7.97 1ujoA9 LYS 62 HA -0.03 0.21 0.82 -0.75 4.32 4.57 1ujoA9 LYS 62 HB2 -0.02 -0.07 0.08 -0.04 1.87 1.81 1ujoA9 LYS 62 HB3 -0.02 -0.01 -0.06 -0.04 1.79 1.66 1ujoA9 LYS 62 HG2 -0.03 -0.04 -0.11 -0.04 1.46 1.24 1ujoA9 LYS 62 HG3 -0.03 0.25 -0.33 -0.04 1.46 1.30 1ujoA9 LYS 62 HD2 -0.04 0.28 -0.44 -0.04 1.69 1.45 1ujoA9 LYS 62 HD3 -0.03 -0.14 -0.09 -0.04 1.68 1.38 1ujoA9 LYS 62 HE2 -0.03 -0.07 -0.02 -0.04 2.99 2.83 1ujoA9 LYS 62 HE3 -0.03 -0.10 -0.05 -0.04 2.99 2.77 1ujoA9 VAL 63 H -0.03 0.21 -0.06 -0.55 8.24 7.81 1ujoA9 VAL 63 HA -0.03 0.07 0.49 -0.75 4.13 3.90 1ujoA9 VAL 63 HB -0.04 0.00 0.06 -0.04 2.12 2.11 1ujoA9 VAL 63 HG13 -0.05 0.01 -0.13 -0.04 0.97 0.77 1ujoA9 VAL 63 HG23 -0.06 -0.01 -0.18 -0.04 0.95 0.66 1ujoA9 PRO 64 HA -0.02 0.04 0.49 -0.51 4.44 4.44 1ujoA9 PRO 64 HB2 -0.01 0.05 0.02 -0.04 2.28 2.30 1ujoA9 PRO 64 HB3 -0.01 -0.02 0.08 -0.04 2.02 2.03 1ujoA9 PRO 64 HG2 -0.01 0.11 0.07 -0.04 2.03 2.16 1ujoA9 PRO 64 HG3 -0.01 -0.02 0.08 -0.04 2.03 2.04 1ujoA9 PRO 64 HD2 -0.03 -0.02 0.18 -0.04 3.68 3.78 1ujoA9 PRO 64 HD3 -0.02 0.36 0.40 -0.04 3.65 4.35 1ujoA9 GLU 65 H -0.01 0.08 0.14 -0.55 8.60 8.26 1ujoA9 GLU 65 HA -0.01 0.09 0.31 -0.75 4.29 3.93 1ujoA9 GLU 65 HB2 -0.01 -0.04 0.17 -0.04 2.09 2.17 1ujoA9 GLU 65 HB3 -0.01 -0.01 -0.02 -0.04 1.99 1.92 1ujoA9 GLU 65 HG2 -0.01 0.03 0.05 -0.04 2.34 2.37 1ujoA9 GLU 65 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 1ujoA9 ASN 66 H -0.01 -0.01 -0.16 -0.55 8.53 7.80 1ujoA9 ASN 66 HA -0.01 0.19 0.78 -0.75 4.76 4.97 1ujoA9 ASN 66 HB2 -0.00 0.04 0.07 -0.04 2.88 2.95 1ujoA9 ASN 66 HB3 -0.00 -0.07 0.03 -0.04 2.79 2.70 1ujoA9 ASN 66 HD21 0.00 0.01 -0.03 -0.04 7.03 6.97 1ujoA9 ASN 66 HD22 0.00 -0.09 -0.04 -0.04 7.74 7.57 1ujoA9 PRO 67 HA -0.01 0.16 0.47 -0.51 4.44 4.55 1ujoA9 PRO 67 HB2 -0.00 -0.08 -0.01 -0.04 2.28 2.15 1ujoA9 PRO 67 HB3 -0.01 0.01 0.09 -0.04 2.02 2.06 1ujoA9 PRO 67 HG2 0.00 -0.01 -0.01 -0.04 2.03 1.98 1ujoA9 PRO 67 HG3 -0.00 0.06 0.06 -0.04 2.03 2.11 1ujoA9 PRO 67 HD2 0.00 0.06 0.16 -0.04 3.68 3.86 1ujoA9 PRO 67 HD3 -0.00 0.22 0.23 -0.04 3.65 4.05 1ujoA9 PRO 68 HA 0.01 0.16 0.54 -0.51 4.44 4.64 1ujoA9 PRO 68 HB2 0.02 -0.04 -0.12 -0.04 2.28 2.10 1ujoA9 PRO 68 HB3 0.01 0.09 -0.10 -0.04 2.02 1.98 1ujoA9 PRO 68 HG2 0.01 -0.01 0.17 -0.04 2.03 2.16 1ujoA9 PRO 68 HG3 -0.00 0.14 0.06 -0.04 2.03 2.19 1ujoA9 PRO 68 HD2 -0.00 0.05 0.19 -0.04 3.68 3.88 1ujoA9 PRO 68 HD3 -0.01 0.19 0.19 -0.04 3.65 3.98 1ujoA9 SER 69 H 0.03 0.15 0.06 -0.55 8.46 8.15 1ujoA9 SER 69 HA 0.03 0.02 0.38 -0.75 4.49 4.17 1ujoA9 SER 69 HB2 0.02 0.12 -0.50 -0.04 3.95 3.55 1ujoA9 SER 69 HB3 0.03 -0.02 0.31 -0.04 3.93 4.21 1ujoA9 MET 70 H 0.04 0.52 -0.19 -0.55 8.47 8.29 1ujoA9 MET 70 HA 0.05 0.10 0.38 -0.75 4.52 4.30 1ujoA9 MET 70 HB2 0.06 0.12 0.07 -0.04 2.15 2.37 1ujoA9 MET 70 HB3 0.11 -0.19 -0.04 -0.04 2.03 1.88 1ujoA9 MET 70 HG2 0.07 -0.01 0.10 -0.04 2.63 2.74 1ujoA9 MET 70 HG3 0.05 0.11 0.08 -0.04 2.56 2.77 1ujoA9 MET 70 HE3 0.04 0.03 0.03 -0.04 2.10 2.15 1ujoA9 VAL 71 H 0.03 0.17 0.18 -0.55 8.24 8.07 1ujoA9 VAL 71 HA 0.06 0.16 0.43 -0.75 4.13 4.03 1ujoA9 VAL 71 HB -0.27 -0.09 0.22 -0.04 2.12 1.94 1ujoA9 VAL 71 HG13 -0.23 0.02 -0.07 -0.04 0.97 0.66 1ujoA9 VAL 71 HG23 0.05 0.04 0.09 -0.04 0.95 1.08 1ujoA9 PHE 72 H -0.18 0.14 0.03 -0.55 8.34 7.78 1ujoA9 PHE 72 HA -0.07 0.06 0.32 -0.75 4.62 4.17 1ujoA9 PHE 72 HB2 -0.02 -0.05 0.04 -0.04 3.15 3.08 1ujoA9 PHE 72 HB3 -0.03 0.09 -0.03 -0.04 3.06 3.05 1ujoA9 PHE 72 HD2 -0.02 -0.01 0.05 -0.04 7.28 7.26 1ujoA9 PHE 72 HE2 -0.00 0.03 0.02 -0.04 7.38 7.38 1ujoA9 PHE 72 HZ -0.00 0.03 0.01 -0.04 7.32 7.33 1ujoA9 LYS 73 H 0.11 -0.04 -0.69 -0.55 8.42 7.24 1ujoA9 LYS 73 HA 0.04 0.10 0.44 -0.75 4.32 4.14 1ujoA9 LYS 73 HB2 0.05 -0.07 -0.04 -0.04 1.87 1.77 1ujoA9 LYS 73 HB3 0.02 0.00 -0.02 -0.04 1.79 1.76 1ujoA9 LYS 73 HG2 0.06 -0.08 -0.06 -0.04 1.46 1.34 1ujoA9 LYS 73 HG3 0.04 0.05 0.02 -0.04 1.46 1.53 1ujoA9 LYS 73 HD2 0.01 0.08 0.01 -0.04 1.69 1.76 1ujoA9 LYS 73 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 1ujoA9 LYS 73 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.88 1ujoA9 LYS 73 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 1ujoA9 GLN 74 H 0.01 1.03 0.01 -0.55 8.47 8.97 1ujoA9 GLN 74 HA 0.00 0.03 0.47 -0.75 4.36 4.11 1ujoA9 GLN 74 HB2 0.04 0.04 0.18 -0.04 2.15 2.37 1ujoA9 GLN 74 HB3 0.13 0.01 -0.02 -0.04 2.02 2.09 1ujoA9 GLN 74 HG2 0.07 -0.09 0.15 -0.04 2.40 2.48 1ujoA9 GLN 74 HG3 0.06 -0.12 -0.14 -0.04 2.39 2.15 1ujoA9 GLN 74 HE21 0.07 -0.13 0.09 -0.04 6.97 6.95 1ujoA9 GLN 74 HE22 0.06 0.01 0.04 -0.04 7.69 7.76 1ujoA9 MET 75 H -0.29 0.85 -0.05 -0.55 8.47 8.44 1ujoA9 MET 75 HA -0.33 -0.01 0.36 -0.75 4.52 3.79 1ujoA9 MET 75 HB2 -0.19 0.08 0.04 -0.04 2.15 2.04 1ujoA9 MET 75 HB3 -0.18 -0.07 -0.04 -0.04 2.03 1.69 1ujoA9 MET 75 HG2 -1.09 -0.03 -0.01 -0.04 2.63 1.46 1ujoA9 MET 75 HG3 -0.74 0.05 -0.09 -0.04 2.56 1.73 1ujoA9 MET 75 HE3 -0.09 -0.01 -0.08 -0.04 2.10 1.87 1ujoA9 GLU 76 H -0.04 0.53 -0.21 -0.55 8.60 8.33 1ujoA9 GLU 76 HA -0.02 -0.07 0.45 -0.75 4.29 3.90 1ujoA9 GLU 76 HB2 0.01 0.15 0.31 -0.04 2.09 2.51 1ujoA9 GLU 76 HB3 -0.00 -0.04 0.03 -0.04 1.99 1.93 1ujoA9 GLU 76 HG2 0.01 -0.13 0.08 -0.04 2.34 2.26 1ujoA9 GLU 76 HG3 0.05 0.13 0.11 -0.04 2.34 2.58 1ujoA9 GLN 77 H -0.01 0.89 0.07 -0.55 8.47 8.88 1ujoA9 GLN 77 HA 0.00 -0.01 0.34 -0.75 4.36 3.93 1ujoA9 GLN 77 HB2 -0.01 -0.05 0.13 -0.04 2.15 2.18 1ujoA9 GLN 77 HB3 -0.00 0.41 0.35 -0.04 2.02 2.74 1ujoA9 GLN 77 HG2 -0.02 -0.21 -0.23 -0.04 2.40 1.90 1ujoA9 GLN 77 HG3 -0.01 -0.03 -0.32 -0.04 2.39 1.99 1ujoA9 GLN 77 HE21 -0.02 -0.04 -0.10 -0.04 6.97 6.76 1ujoA9 GLN 77 HE22 -0.03 0.11 -0.02 -0.04 7.69 7.72 1ujoA9 VAL 78 H 0.01 0.56 -0.23 -0.55 8.24 8.04 1ujoA9 VAL 78 HA 0.20 -0.02 0.49 -0.75 4.13 4.04 1ujoA9 VAL 78 HB 0.06 0.11 0.22 -0.04 2.12 2.47 1ujoA9 VAL 78 HG13 0.28 -0.06 -0.03 -0.04 0.97 1.12 1ujoA9 VAL 78 HG23 0.08 0.04 -0.01 -0.04 0.95 1.02 1ujoA9 ALA 79 H -0.00 0.62 0.11 -0.55 8.40 8.59 1ujoA9 ALA 79 HA -0.07 -0.11 0.43 -0.75 4.34 3.83 1ujoA9 ALA 79 HB3 -0.03 0.03 0.17 -0.04 1.41 1.54 1ujoA9 GLN 80 H 0.00 0.80 -0.18 -0.55 8.47 8.55 1ujoA9 GLN 80 HA -0.02 -0.02 0.32 -0.75 4.36 3.88 1ujoA9 GLN 80 HB2 0.02 0.25 0.10 -0.04 2.15 2.48 1ujoA9 GLN 80 HB3 -0.00 -0.06 0.02 -0.04 2.02 1.93 1ujoA9 GLN 80 HG2 -0.02 -0.04 0.01 -0.04 2.40 2.32 1ujoA9 GLN 80 HG3 -0.01 0.13 -0.04 -0.04 2.39 2.42 1ujoA9 GLN 80 HE21 -0.01 -0.08 -0.29 -0.04 6.97 6.55 1ujoA9 GLN 80 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.59 1ujoA9 PHE 81 H 0.14 0.42 -0.28 -0.55 8.34 8.05 1ujoA9 PHE 81 HA -0.06 0.05 0.51 -0.75 4.62 4.37 1ujoA9 PHE 81 HB2 -0.06 -0.02 -0.12 -0.04 3.15 2.91 1ujoA9 PHE 81 HB3 -0.04 0.17 0.24 -0.04 3.06 3.39 1ujoA9 PHE 81 HD2 -0.02 -0.00 0.01 -0.04 7.28 7.22 1ujoA9 PHE 81 HE2 0.08 -0.01 -0.02 -0.04 7.38 7.38 1ujoA9 PHE 81 HZ 0.07 -0.04 -0.03 -0.04 7.32 7.28 1ujoA9 LEU 82 H -0.29 0.76 0.11 -0.55 8.37 8.40 1ujoA9 LEU 82 HA -1.03 -0.03 0.37 -0.75 4.35 2.90 1ujoA9 LEU 82 HB2 -0.26 0.07 0.22 -0.04 1.64 1.62 1ujoA9 LEU 82 HB3 -0.39 -0.01 0.01 -0.04 1.64 1.21 1ujoA9 LEU 82 HG -0.32 0.08 -0.08 -0.04 1.64 1.28 1ujoA9 LEU 82 HD13 -0.15 -0.02 -0.09 -0.04 0.93 0.62 1ujoA9 LEU 82 HD23 -1.26 -0.01 -0.04 -0.04 0.89 -0.47 1ujoA9 LYS 83 H -0.17 0.69 0.02 -0.55 8.42 8.40 1ujoA9 LYS 83 HA -0.11 -0.02 0.35 -0.75 4.32 3.79 1ujoA9 LYS 83 HB2 -0.08 0.03 0.09 -0.04 1.87 1.87 1ujoA9 LYS 83 HB3 -0.06 0.11 -0.02 -0.04 1.79 1.77 1ujoA9 LYS 83 HG2 -0.04 0.03 -0.02 -0.04 1.46 1.38 1ujoA9 LYS 83 HG3 -0.06 -0.05 0.06 -0.04 1.46 1.37 1ujoA9 LYS 83 HD2 -0.05 -0.06 -0.01 -0.04 1.69 1.54 1ujoA9 LYS 83 HD3 -0.04 0.02 -0.03 -0.04 1.68 1.59 1ujoA9 LYS 83 HE2 -0.03 0.04 -0.02 -0.04 2.99 2.93 1ujoA9 LYS 83 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 1ujoA9 ALA 84 H -0.08 0.32 -0.52 -0.55 8.40 7.58 1ujoA9 ALA 84 HA -0.01 -0.00 0.41 -0.75 4.34 3.98 1ujoA9 ALA 84 HB3 0.03 -0.01 0.15 -0.04 1.41 1.54 1ujoA9 ALA 85 H -0.15 0.87 0.02 -0.55 8.40 8.59 1ujoA9 ALA 85 HA 0.09 -0.03 0.39 -0.75 4.34 4.03 1ujoA9 ALA 85 HB3 -0.24 -0.02 0.08 -0.04 1.41 1.19 1ujoA9 GLU 86 H -0.07 0.42 -0.36 -0.55 8.60 8.04 1ujoA9 GLU 86 HA 0.00 0.00 0.29 -0.75 4.29 3.83 1ujoA9 GLU 86 HB2 -0.07 -0.02 0.11 -0.04 2.09 2.07 1ujoA9 GLU 86 HB3 -0.01 0.03 0.04 -0.04 1.99 2.01 1ujoA9 GLU 86 HG2 -0.02 0.25 -0.11 -0.04 2.34 2.42 1ujoA9 GLU 86 HG3 -0.05 -0.11 -0.13 -0.04 2.34 2.01 1ujoA9 ASP 87 H 0.06 0.40 -0.04 -0.55 8.40 8.27 1ujoA9 ASP 87 HA 0.07 -0.03 0.31 -0.75 4.63 4.23 1ujoA9 ASP 87 HB2 0.17 0.21 0.23 -0.04 2.71 3.27 1ujoA9 ASP 87 HB3 0.25 -0.01 -0.05 -0.04 2.70 2.86 1ujoA9 TYR 88 H 0.37 0.42 -0.20 -0.55 8.29 8.33 1ujoA9 TYR 88 HA -0.03 -0.03 0.32 -0.75 4.56 4.06 1ujoA9 TYR 88 HB2 0.11 0.02 0.16 -0.04 3.06 3.30 1ujoA9 TYR 88 HB3 0.03 0.01 0.08 -0.04 2.98 3.06 1ujoA9 TYR 88 HD2 -0.35 -0.02 0.01 -0.04 7.15 6.75 1ujoA9 TYR 88 HE2 -0.18 0.08 -0.01 -0.04 6.85 6.70 1ujoA9 GLY 89 H 0.12 0.50 -0.53 -0.55 8.43 7.98 1ujoA9 GLY 89 HA2 0.00 -0.01 0.33 -0.51 4.01 3.83 1ujoA9 GLY 89 HA3 -0.04 0.05 0.73 -0.51 4.01 4.24 1ujoA9 VAL 90 H 0.13 0.20 0.09 -0.55 8.24 8.11 1ujoA9 VAL 90 HA 0.06 -0.07 0.30 -0.75 4.13 3.67 1ujoA9 VAL 90 HB 0.03 0.06 -0.27 -0.04 2.12 1.90 1ujoA9 VAL 90 HG13 0.00 0.04 -0.10 -0.04 0.97 0.86 1ujoA9 VAL 90 HG23 0.14 0.05 -0.06 -0.04 0.95 1.03 1ujoA9 ILE 91 H 0.02 -0.02 0.14 -0.55 8.25 7.84 1ujoA9 ILE 91 HA 0.00 0.34 0.77 -0.75 4.18 4.55 1ujoA9 ILE 91 HB 0.01 -0.23 0.24 -0.04 1.89 1.87 1ujoA9 ILE 91 HG12 0.03 0.12 0.10 -0.04 1.49 1.69 1ujoA9 ILE 91 HG13 0.02 -0.36 -0.01 -0.04 1.21 0.82 1ujoA9 ILE 91 HG23 0.01 0.08 -0.00 -0.04 0.93 0.98 1ujoA9 ILE 91 HD13 0.02 0.04 -0.02 -0.04 0.88 0.89 1ujoA9 LYS 92 H -0.00 0.20 0.17 -0.55 8.42 8.23 1ujoA9 LYS 92 HA -0.03 0.23 0.82 -0.75 4.32 4.58 1ujoA9 LYS 92 HB2 -0.01 0.01 0.09 -0.04 1.87 1.92 1ujoA9 LYS 92 HB3 -0.01 0.02 0.10 -0.04 1.79 1.86 1ujoA9 LYS 92 HG2 -0.03 0.08 -0.15 -0.04 1.46 1.32 1ujoA9 LYS 92 HG3 -0.02 0.04 -0.04 -0.04 1.46 1.40 1ujoA9 LYS 92 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.62 1ujoA9 LYS 92 HD3 -0.04 0.02 -0.03 -0.04 1.68 1.59 1ujoA9 LYS 92 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 1ujoA9 LYS 92 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1ujoA9 THR 93 H 0.01 0.00 -0.05 -0.55 8.28 7.69 1ujoA9 THR 93 HA 0.02 0.25 0.79 -0.75 4.39 4.70 1ujoA9 THR 93 HB 0.02 0.05 0.09 -0.04 4.32 4.44 1ujoA9 THR 93 HG23 0.01 -0.00 -0.05 -0.04 1.22 1.14 1ujoA9 ASP 94 H 0.02 -0.05 -0.27 -0.55 8.40 7.55 1ujoA9 ASP 94 HA 0.07 0.23 0.75 -0.75 4.63 4.93 1ujoA9 ASP 94 HB2 0.08 0.23 0.06 -0.04 2.71 3.04 1ujoA9 ASP 94 HB3 0.06 0.00 -0.01 -0.04 2.70 2.71 1ujoA9 MET 95 H -0.01 -0.07 -0.36 -0.55 8.47 7.48 1ujoA9 MET 95 HA -0.14 0.06 0.50 -0.75 4.52 4.19 1ujoA9 MET 95 HB2 -0.08 -0.03 0.03 -0.04 2.15 2.03 1ujoA9 MET 95 HB3 -0.22 0.04 -0.05 -0.04 2.03 1.77 1ujoA9 MET 95 HG2 -0.07 0.04 -0.03 -0.04 2.63 2.52 1ujoA9 MET 95 HG3 -0.12 0.05 -0.03 -0.04 2.56 2.41 1ujoA9 MET 95 HE3 -0.33 -0.04 -0.07 -0.04 2.10 1.62 1ujoA9 PHE 96 H -0.63 0.10 0.03 -0.55 8.34 7.29 1ujoA9 PHE 96 HA 0.02 0.25 0.74 -0.75 4.62 4.88 1ujoA9 PHE 96 HB2 0.04 -0.13 -0.02 -0.04 3.15 2.99 1ujoA9 PHE 96 HB3 0.05 0.07 -0.36 -0.04 3.06 2.78 1ujoA9 PHE 96 HD2 0.05 0.03 -0.56 -0.04 7.28 6.76 1ujoA9 PHE 96 HE2 0.10 0.01 -0.11 -0.04 7.38 7.34 1ujoA9 PHE 96 HZ 0.20 0.05 -0.04 -0.04 7.32 7.49 1ujoA9 GLN 97 H 0.31 0.11 0.09 -0.55 8.47 8.44 1ujoA9 GLN 97 HA 0.10 0.30 0.89 -0.75 4.36 4.90 1ujoA9 GLN 97 HB2 0.12 -0.03 0.15 -0.04 2.15 2.34 1ujoA9 GLN 97 HB3 0.09 -0.11 0.04 -0.04 2.02 2.00 1ujoA9 GLN 97 HG2 0.04 0.13 -0.08 -0.04 2.40 2.45 1ujoA9 GLN 97 HG3 0.06 0.07 -0.06 -0.04 2.39 2.42 1ujoA9 GLN 97 HE21 0.02 0.06 -0.02 -0.04 6.97 6.99 1ujoA9 GLN 97 HE22 0.02 0.03 -0.01 -0.04 7.69 7.69 1ujoA9 THR 98 H 0.10 0.29 0.14 -0.55 8.28 8.26 1ujoA9 THR 98 HA 0.29 0.13 0.33 -0.75 4.39 4.38 1ujoA9 THR 98 HB 0.02 -0.03 0.11 -0.04 4.32 4.38 1ujoA9 THR 98 HG23 -0.04 0.01 0.08 -0.04 1.22 1.23 1ujoA9 VAL 99 H 0.10 0.07 -0.47 -0.55 8.24 7.38 1ujoA9 VAL 99 HA 0.18 0.06 0.47 -0.75 4.13 4.09 1ujoA9 VAL 99 HB 0.07 0.05 0.05 -0.04 2.12 2.25 1ujoA9 VAL 99 HG13 0.06 0.00 -0.05 -0.04 0.97 0.94 1ujoA9 VAL 99 HG23 0.08 0.03 -0.05 -0.04 0.95 0.96 1ujoA9 ASP 100 H 0.10 0.08 -0.06 -0.55 8.40 7.97 1ujoA9 ASP 100 HA 0.02 -0.08 0.22 -0.75 4.63 4.03 1ujoA9 ASP 100 HB2 0.08 0.15 0.09 -0.04 2.71 2.99 1ujoA9 ASP 100 HB3 -0.01 0.18 0.09 -0.04 2.70 2.91 1ujoA9 LEU 101 H -0.00 0.21 -0.99 -0.55 8.37 7.04 1ujoA9 LEU 101 HA -0.19 0.09 0.82 -0.75 4.35 4.33 1ujoA9 LEU 101 HB2 -0.75 -0.09 -0.02 -0.04 1.64 0.74 1ujoA9 LEU 101 HB3 -0.10 0.00 0.08 -0.04 1.64 1.58 1ujoA9 LEU 101 HG 0.01 0.02 -0.05 -0.04 1.64 1.58 1ujoA9 LEU 101 HD13 -0.18 -0.05 -0.00 -0.04 0.93 0.66 1ujoA9 LEU 101 HD23 0.11 -0.07 0.07 -0.04 0.89 0.96 1ujoA9 TYR 102 H 0.17 0.86 0.35 -0.55 8.29 9.12 1ujoA9 TYR 102 HA -0.03 0.05 0.42 -0.75 4.56 4.25 1ujoA9 TYR 102 HB2 0.01 0.13 0.17 -0.04 3.06 3.33 1ujoA9 TYR 102 HB3 -0.01 -0.23 0.19 -0.04 2.98 2.90 1ujoA9 TYR 102 HD2 -0.02 0.02 -0.05 -0.04 7.15 7.06 1ujoA9 TYR 102 HE2 -0.05 -0.00 -0.05 -0.04 6.85 6.71 1ujoA9 GLU 103 H 0.10 0.36 0.02 -0.55 8.60 8.53 1ujoA9 GLU 103 HA -0.15 0.21 0.77 -0.75 4.29 4.36 1ujoA9 GLU 103 HB2 0.03 -0.09 0.01 -0.04 2.09 1.99 1ujoA9 GLU 103 HB3 -0.03 0.03 0.12 -0.04 1.99 2.07 1ujoA9 GLU 103 HG2 -0.05 -0.04 -0.21 -0.04 2.34 1.99 1ujoA9 GLU 103 HG3 0.11 -0.06 -0.02 -0.04 2.34 2.33 1ujoA9 GLY 104 H -0.04 0.68 -0.87 -0.55 8.43 7.65 1ujoA9 GLY 104 HA2 -0.04 0.20 0.27 -0.51 4.01 3.92 1ujoA9 GLY 104 HA3 -0.03 -0.07 0.24 -0.51 4.01 3.65 1ujoA9 LYS 105 H 0.00 0.08 -1.00 -0.55 8.42 6.95 1ujoA9 LYS 105 HA 0.00 0.12 0.30 -0.75 4.32 3.99 1ujoA9 LYS 105 HB2 0.03 -0.16 -0.39 -0.04 1.87 1.30 1ujoA9 LYS 105 HB3 0.02 -0.02 -0.11 -0.04 1.79 1.64 1ujoA9 LYS 105 HG2 0.01 0.15 -0.02 -0.04 1.46 1.55 1ujoA9 LYS 105 HG3 0.03 -0.08 -0.11 -0.04 1.46 1.25 1ujoA9 LYS 105 HD2 0.02 -0.05 -0.04 -0.04 1.69 1.59 1ujoA9 LYS 105 HD3 0.01 0.04 0.02 -0.04 1.68 1.71 1ujoA9 LYS 105 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1ujoA9 LYS 105 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 1ujoA9 ASP 106 H -0.01 0.40 -0.51 -0.55 8.40 7.74 1ujoA9 ASP 106 HA 0.01 0.15 0.61 -0.75 4.63 4.65 1ujoA9 ASP 106 HB2 0.03 -0.09 -0.07 -0.04 2.71 2.54 1ujoA9 ASP 106 HB3 0.03 -0.21 0.04 -0.04 2.70 2.52 1ujoA9 MET 107 H 0.02 0.26 0.11 -0.55 8.47 8.31 1ujoA9 MET 107 HA -0.01 0.17 0.50 -0.75 4.52 4.42 1ujoA9 MET 107 HB2 0.04 -0.01 0.16 -0.04 2.15 2.30 1ujoA9 MET 107 HB3 0.09 -0.01 -0.01 -0.04 2.03 2.06 1ujoA9 MET 107 HG2 0.02 0.08 0.08 -0.04 2.63 2.76 1ujoA9 MET 107 HG3 0.04 0.08 0.09 -0.04 2.56 2.73 1ujoA9 MET 107 HE3 0.01 0.01 0.03 -0.04 2.10 2.11 1ujoA9 ALA 108 H 0.04 0.14 -0.01 -0.55 8.40 8.02 1ujoA9 ALA 108 HA 0.06 0.06 0.32 -0.75 4.34 4.03 1ujoA9 ALA 108 HB3 0.04 0.04 0.05 -0.04 1.41 1.50 1ujoA9 ALA 109 H 0.05 0.09 -0.51 -0.55 8.40 7.48 1ujoA9 ALA 109 HA 0.13 0.11 0.33 -0.75 4.34 4.15 1ujoA9 ALA 109 HB3 0.11 0.03 -0.00 -0.04 1.41 1.51 1ujoA9 VAL 110 H -0.08 0.34 -0.09 -0.55 8.24 7.85 1ujoA9 VAL 110 HA -0.59 -0.04 0.28 -0.75 4.13 3.02 1ujoA9 VAL 110 HB -0.03 0.13 0.14 -0.04 2.12 2.31 1ujoA9 VAL 110 HG13 -0.17 -0.01 0.01 -0.04 0.97 0.75 1ujoA9 VAL 110 HG23 -0.45 0.05 -0.03 -0.04 0.95 0.48 1ujoA9 GLN 111 H 0.12 0.38 -0.74 -0.55 8.47 7.68 1ujoA9 GLN 111 HA 0.26 0.01 0.59 -0.75 4.36 4.46 1ujoA9 GLN 111 HB2 0.12 0.24 0.17 -0.04 2.15 2.64 1ujoA9 GLN 111 HB3 0.14 -0.05 -0.02 -0.04 2.02 2.05 1ujoA9 GLN 111 HG2 0.18 -0.04 -0.05 -0.04 2.40 2.44 1ujoA9 GLN 111 HG3 0.22 0.03 -0.12 -0.04 2.39 2.48 1ujoA9 GLN 111 HE21 -0.04 -0.02 -0.06 -0.04 6.97 6.81 1ujoA9 GLN 111 HE22 -0.04 -0.08 -0.02 -0.04 7.69 7.52 1ujoA9 ARG 112 H 0.15 0.56 0.25 -0.55 8.46 8.88 1ujoA9 ARG 112 HA 0.15 -0.05 0.33 -0.75 4.34 4.01 1ujoA9 ARG 112 HB2 0.13 -0.06 0.19 -0.04 1.90 2.12 1ujoA9 ARG 112 HB3 0.14 0.15 -0.05 -0.04 1.80 2.00 1ujoA9 ARG 112 HG2 0.10 -0.03 0.09 -0.04 1.67 1.79 1ujoA9 ARG 112 HG3 0.09 -0.07 0.01 -0.04 1.67 1.66 1ujoA9 ARG 112 HD2 0.07 -0.05 0.01 -0.04 3.22 3.21 1ujoA9 ARG 112 HD3 0.09 0.09 0.04 -0.04 3.22 3.40 1ujoA9 THR 113 H 0.30 0.34 -0.66 -0.55 8.28 7.71 1ujoA9 THR 113 HA 0.15 0.14 0.46 -0.75 4.39 4.38 1ujoA9 THR 113 HB 0.58 0.12 0.10 -0.04 4.32 5.08 1ujoA9 THR 113 HG23 0.05 -0.04 -0.10 -0.04 1.22 1.09 1ujoA9 LEU 114 H 0.36 0.37 0.13 -0.55 8.37 8.68 1ujoA9 LEU 114 HA 0.35 -0.01 0.42 -0.75 4.35 4.35 1ujoA9 LEU 114 HB2 0.43 0.03 0.20 -0.04 1.64 2.26 1ujoA9 LEU 114 HB3 0.58 -0.04 0.06 -0.04 1.64 2.21 1ujoA9 LEU 114 HG 0.39 0.10 0.20 -0.04 1.64 2.29 1ujoA9 LEU 114 HD13 0.34 -0.00 0.00 -0.04 0.93 1.23 1ujoA9 LEU 114 HD23 0.23 -0.01 0.04 -0.04 0.89 1.12 1ujoA9 MET 115 H 0.34 0.87 -0.18 -0.55 8.47 8.94 1ujoA9 MET 115 HA 0.68 -0.06 0.28 -0.75 4.52 4.67 1ujoA9 MET 115 HB2 0.22 0.15 -0.04 -0.04 2.15 2.43 1ujoA9 MET 115 HB3 0.20 0.01 -0.10 -0.04 2.03 2.11 1ujoA9 MET 115 HG2 0.25 -0.07 -0.00 -0.04 2.63 2.77 1ujoA9 MET 115 HG3 0.17 -0.08 -0.15 -0.04 2.56 2.46 1ujoA9 MET 115 HE3 0.11 0.01 0.02 -0.04 2.10 2.21 1ujoA9 ALA 116 H 0.18 0.57 -0.51 -0.55 8.40 8.09 1ujoA9 ALA 116 HA 0.08 0.05 0.62 -0.75 4.34 4.34 1ujoA9 ALA 116 HB3 0.09 0.03 0.10 -0.04 1.41 1.59 1ujoA9 LEU 117 H 0.15 0.48 0.12 -0.55 8.37 8.57 1ujoA9 LEU 117 HA 0.19 0.05 0.35 -0.75 4.35 4.18 1ujoA9 LEU 117 HB2 0.20 -0.02 0.07 -0.04 1.64 1.85 1ujoA9 LEU 117 HB3 0.29 -0.04 0.18 -0.04 1.64 2.03 1ujoA9 LEU 117 HG 0.01 0.03 -0.08 -0.04 1.64 1.56 1ujoA9 LEU 117 HD13 -0.04 0.00 0.05 -0.04 0.93 0.90 1ujoA9 LEU 117 HD23 0.13 -0.02 -0.01 -0.04 0.89 0.95 1ujoA9 GLY 118 H -0.25 0.64 -0.07 -0.55 8.43 8.20 1ujoA9 GLY 118 HA2 -0.99 0.03 0.35 -0.51 4.01 2.88 1ujoA9 GLY 118 HA3 -2.20 0.01 0.24 -0.51 4.01 1.55 1ujoA9 SER 119 H -0.34 0.38 -0.18 -0.55 8.46 7.78 1ujoA9 SER 119 HA -0.02 -0.07 0.32 -0.75 4.49 3.96 1ujoA9 SER 119 HB2 0.05 0.36 0.28 -0.04 3.95 4.59 1ujoA9 SER 119 HB3 0.02 0.06 0.04 -0.04 3.93 4.01 1ujoA9 LEU 120 H 0.01 0.70 -0.47 -0.55 8.37 8.06 1ujoA9 LEU 120 HA -0.03 0.01 0.38 -0.75 4.35 3.96 1ujoA9 LEU 120 HB2 0.20 0.23 0.15 -0.04 1.64 2.18 1ujoA9 LEU 120 HB3 -0.09 -0.01 -0.05 -0.04 1.64 1.44 1ujoA9 LEU 120 HG 0.01 -0.06 -0.10 -0.04 1.64 1.45 1ujoA9 LEU 120 HD13 0.16 -0.05 -0.33 -0.04 0.93 0.67 1ujoA9 LEU 120 HD23 -0.16 0.05 -0.03 -0.04 0.89 0.71 1ujoA9 ALA 121 H 0.07 0.48 0.00 -0.55 8.40 8.41 1ujoA9 ALA 121 HA 0.08 -0.01 0.44 -0.75 4.34 4.09 1ujoA9 ALA 121 HB3 -0.02 -0.01 0.05 -0.04 1.41 1.39 1ujoA9 VAL 122 H 0.04 0.52 -0.23 -0.55 8.24 8.02 1ujoA9 VAL 122 HA -0.05 -0.07 0.41 -0.75 4.13 3.67 1ujoA9 VAL 122 HB 0.01 0.17 0.20 -0.04 2.12 2.47 1ujoA9 VAL 122 HG13 -0.02 -0.06 -0.08 -0.04 0.97 0.78 1ujoA9 VAL 122 HG23 0.06 -0.08 -0.06 -0.04 0.95 0.83 1ujoA9 THR 123 H -0.01 0.61 -0.15 -0.55 8.28 8.18 1ujoA9 THR 123 HA -0.02 -0.04 0.37 -0.75 4.39 3.94 1ujoA9 THR 123 HB -0.04 0.20 0.23 -0.04 4.32 4.67 1ujoA9 THR 123 HG23 -0.04 -0.01 -0.07 -0.04 1.22 1.07 1ujoA9 LYS 124 H -0.04 0.38 -0.03 -0.55 8.42 8.17 1ujoA9 LYS 124 HA -0.04 0.03 0.41 -0.75 4.32 3.96 1ujoA9 LYS 124 HB2 -0.04 -0.03 0.05 -0.04 1.87 1.80 1ujoA9 LYS 124 HB3 -0.04 -0.03 -0.12 -0.04 1.79 1.55 1ujoA9 LYS 124 HG2 -0.11 -0.02 0.01 -0.04 1.46 1.30 1ujoA9 LYS 124 HG3 -0.07 -0.04 0.02 -0.04 1.46 1.33 1ujoA9 LYS 124 HD2 -0.11 0.04 0.17 -0.04 1.69 1.76 1ujoA9 LYS 124 HD3 -0.16 -0.01 0.05 -0.04 1.68 1.52 1ujoA9 LYS 124 HE2 -0.44 0.01 -0.01 -0.04 2.99 2.51 1ujoA9 LYS 124 HE3 -0.21 -0.06 0.02 -0.04 2.99 2.70 1ujoA9 ASN 125 H 0.03 0.61 -0.08 -0.55 8.53 8.55 1ujoA9 ASN 125 HA -0.03 0.07 0.40 -0.75 4.76 4.45 1ujoA9 ASN 125 HB2 -0.07 0.23 -0.33 -0.04 2.88 2.67 1ujoA9 ASN 125 HB3 -0.05 0.05 0.41 -0.04 2.79 3.15 1ujoA9 ASN 125 HD21 -0.11 0.09 0.01 -0.04 7.03 6.98 1ujoA9 ASN 125 HD22 -0.16 -0.12 0.03 -0.04 7.74 7.44 1ujoA9 ASP 126 H -0.02 0.77 -0.31 -0.55 8.40 8.30 1ujoA9 ASP 126 HA 0.00 0.14 0.72 -0.75 4.63 4.74 1ujoA9 ASP 126 HB2 -0.02 0.02 0.14 -0.04 2.71 2.81 1ujoA9 ASP 126 HB3 -0.01 0.01 0.24 -0.04 2.70 2.89 1ujoA9 GLY 127 H 0.05 0.13 -0.38 -0.55 8.43 7.68 1ujoA9 GLY 127 HA2 0.00 0.20 0.85 -0.51 4.01 4.54 1ujoA9 GLY 127 HA3 -0.00 0.00 0.15 -0.51 4.01 3.65 1ujoA9 ASN 128 H 0.10 -0.08 0.10 -0.55 8.53 8.10 1ujoA9 ASN 128 HA 0.07 0.06 0.27 -0.75 4.76 4.41 1ujoA9 ASN 128 HB2 0.07 0.13 0.37 -0.04 2.88 3.41 1ujoA9 ASN 128 HB3 0.06 0.18 0.31 -0.04 2.79 3.29 1ujoA9 ASN 128 HD21 -0.00 -0.10 -0.29 -0.04 7.03 6.59 1ujoA9 ASN 128 HD22 0.02 0.17 -0.29 -0.04 7.74 7.60 1ujoA9 TYR 129 H 0.19 0.13 0.19 -0.55 8.29 8.25 1ujoA9 TYR 129 HA 0.17 0.08 0.78 -0.75 4.56 4.83 1ujoA9 TYR 129 HB2 -0.00 -0.08 0.10 -0.04 3.06 3.04 1ujoA9 TYR 129 HB3 -0.05 0.15 0.12 -0.04 2.98 3.16 1ujoA9 TYR 129 HD2 -0.07 0.10 -0.56 -0.04 7.15 6.58 1ujoA9 TYR 129 HE2 -0.41 -0.09 -0.29 -0.04 6.85 6.01 1ujoA9 ARG 130 H 0.34 0.04 0.07 -0.55 8.46 8.35 1ujoA9 ARG 130 HA 0.16 0.15 0.56 -0.75 4.34 4.46 1ujoA9 ARG 130 HB2 0.30 -0.13 0.06 -0.04 1.90 2.09 1ujoA9 ARG 130 HB3 0.24 -0.02 -0.13 -0.04 1.80 1.85 1ujoA9 ARG 130 HG2 0.12 0.01 -0.10 -0.04 1.67 1.66 1ujoA9 ARG 130 HG3 0.11 0.10 -0.01 -0.04 1.67 1.82 1ujoA9 ARG 130 HD2 0.12 0.15 -0.02 -0.04 3.22 3.43 1ujoA9 ARG 130 HD3 0.10 -0.08 -0.01 -0.04 3.22 3.19 1ujoA9 GLY 131 H 0.47 -0.02 0.02 -0.55 8.43 8.34 1ujoA9 GLY 131 HA2 -0.15 0.07 0.30 -0.51 4.01 3.72 1ujoA9 GLY 131 HA3 -0.47 -0.04 0.34 -0.51 4.01 3.33 1ujoA9 ASP 132 H -3.17 0.06 0.08 -0.55 8.40 4.81 1ujoA9 ASP 132 HA -0.76 0.32 0.69 -0.75 4.63 4.13 1ujoA9 ASP 132 HB2 -1.83 -0.02 0.03 -0.04 2.71 0.84 1ujoA9 ASP 132 HB3 -0.70 -0.16 -0.12 -0.04 2.70 1.67 1ujoA9 PRO 133 HA -0.87 0.09 0.45 -0.51 4.44 3.61 1ujoA9 PRO 133 HB2 -0.26 0.08 0.04 -0.04 2.28 2.10 1ujoA9 PRO 133 HB3 -0.53 0.14 0.10 -0.04 2.02 1.69 1ujoA9 PRO 133 HG2 -0.26 0.01 0.06 -0.04 2.03 1.80 1ujoA9 PRO 133 HG3 -0.36 0.13 0.08 -0.04 2.03 1.84 1ujoA9 PRO 133 HD2 -0.42 0.01 0.19 -0.04 3.68 3.43 1ujoA9 PRO 133 HD3 -0.58 0.32 0.22 -0.04 3.65 3.57 1ujoA9 ASN 134 H -0.31 0.16 -0.24 -0.55 8.53 7.60 1ujoA9 ASN 134 HA -0.00 0.12 0.56 -0.75 4.76 4.69 1ujoA9 ASN 134 HB2 -0.06 -0.01 0.07 -0.04 2.88 2.84 1ujoA9 ASN 134 HB3 0.04 0.03 0.16 -0.04 2.79 2.98 1ujoA9 ASN 134 HD21 -0.13 -0.03 0.01 -0.04 7.03 6.84 1ujoA9 ASN 134 HD22 -0.08 0.05 -0.03 -0.04 7.74 7.64 1ujoA9 TRP 135 H 0.18 0.22 -0.79 -0.55 7.97 7.04 1ujoA9 TRP 135 HA -0.02 0.20 0.82 -0.75 4.62 4.86 1ujoA9 TRP 135 HB2 0.11 0.16 -0.00 -0.04 3.23 3.45 1ujoA9 TRP 135 HB3 -0.01 -0.04 -0.10 -0.04 3.23 3.03 1ujoA9 TRP 135 HD1 -0.01 0.20 -0.26 -0.04 7.22 7.11 1ujoA9 TRP 135 HE1 0.01 0.02 -0.04 -0.04 10.20 10.15 1ujoA9 TRP 135 HE3 0.11 0.02 -0.04 -0.04 7.59 7.64 1ujoA9 TRP 135 HZ2 0.07 0.06 0.01 -0.04 7.44 7.54 1ujoA9 TRP 135 HZ3 0.44 0.01 0.07 -0.04 7.13 7.60 1ujoA9 TRP 135 HH2 0.19 0.09 0.06 -0.04 7.19 7.49 1ujoA9 PHE 136 H 0.43 0.10 0.07 -0.55 8.34 8.38 1ujoA9 PHE 136 HA 0.07 0.13 0.69 -0.75 4.62 4.76 1ujoA9 PHE 136 HB2 0.02 0.03 0.03 -0.04 3.15 3.19 1ujoA9 PHE 136 HB3 0.04 0.07 -0.00 -0.04 3.06 3.13 1ujoA9 PHE 136 HD2 0.02 0.05 -0.01 -0.04 7.28 7.30 1ujoA9 PHE 136 HE2 -0.07 -0.03 -0.27 -0.04 7.38 6.97 1ujoA9 PHE 136 HZ 0.58 -0.02 -0.08 -0.04 7.32 7.76 1ujoA9 MET 137 H 0.16 0.01 -0.01 -0.55 8.47 8.08 1ujoA9 MET 137 HA 0.09 0.06 0.31 -0.75 4.52 4.22 1ujoA9 MET 137 HB2 0.03 0.03 -0.01 -0.04 2.15 2.17 1ujoA9 MET 137 HB3 0.04 0.10 0.11 -0.04 2.03 2.24 1ujoA9 MET 137 HG2 0.03 -0.05 -0.07 -0.04 2.63 2.50 1ujoA9 MET 137 HG3 0.07 -0.01 -0.27 -0.04 2.56 2.31 1ujoA9 MET 137 HE3 0.03 0.00 -0.14 -0.04 2.10 1.95 1ujoA9 LYS 138 H 0.05 0.29 0.15 -0.55 8.42 8.36 1ujoA9 LYS 138 HA 0.03 0.05 0.47 -0.75 4.32 4.12 1ujoA9 LYS 138 HB2 0.03 -0.08 0.04 -0.04 1.87 1.82 1ujoA9 LYS 138 HB3 0.04 0.20 -0.21 -0.04 1.79 1.77 1ujoA9 LYS 138 HG2 0.05 0.00 -0.10 -0.04 1.46 1.37 1ujoA9 LYS 138 HG3 0.06 -0.04 -0.06 -0.04 1.46 1.37 1ujoA9 LYS 138 HD2 0.03 -0.01 -0.62 -0.04 1.69 1.05 1ujoA9 LYS 138 HD3 0.03 0.01 -0.21 -0.04 1.68 1.47 1ujoA9 LYS 138 HE2 0.04 -0.06 -0.06 -0.04 2.99 2.87 1ujoA9 LYS 138 HE3 0.05 -0.00 -0.08 -0.04 2.99 2.91 1ujoA9 SER 139 H 0.02 0.10 0.09 -0.55 8.46 8.12 1ujoA9 SER 139 HA 0.02 0.04 0.41 -0.75 4.49 4.20 1ujoA9 SER 139 HB2 0.01 -0.03 0.18 -0.04 3.95 4.07 1ujoA9 SER 139 HB3 0.01 0.01 0.05 -0.04 3.93 3.96 1ujoA9 GLY 140 H 0.02 0.27 0.32 -0.55 8.43 8.49 1ujoA9 GLY 140 HA2 0.02 -0.04 0.30 -0.51 4.01 3.78 1ujoA9 GLY 140 HA3 0.02 0.13 0.54 -0.51 4.01 4.19 1ujoA9 PRO 141 HA 0.01 0.09 0.55 -0.51 4.44 4.59 1ujoA9 PRO 141 HB2 0.02 -0.01 -0.06 -0.04 2.28 2.19 1ujoA9 PRO 141 HB3 0.01 0.02 0.07 -0.04 2.02 2.09 1ujoA9 PRO 141 HG2 0.02 0.02 0.05 -0.04 2.03 2.09 1ujoA9 PRO 141 HG3 0.02 0.03 0.07 -0.04 2.03 2.10 1ujoA9 PRO 141 HD2 0.02 0.14 0.20 -0.04 3.68 4.00 1ujoA9 PRO 141 HD3 0.02 0.10 0.21 -0.04 3.65 3.93 1ujoA9 SER 142 H 0.01 0.14 0.05 -0.55 8.46 8.11 1ujoA9 SER 142 HA 0.02 0.22 0.97 -0.75 4.49 4.95 1ujoA9 SER 142 HB2 0.01 0.02 -0.03 -0.04 3.95 3.91 1ujoA9 SER 142 HB3 0.01 -0.04 0.16 -0.04 3.93 4.01 1ujoA9 SER 143 H 0.02 0.17 -0.09 -0.55 8.46 8.01 1ujoA9 SER 143 HA 0.01 -0.07 0.30 -0.75 4.49 3.98 1ujoA9 SER 143 HB2 0.02 -0.01 -0.01 -0.04 3.95 3.90 1ujoA9 SER 143 HB3 0.02 -0.01 0.06 -0.04 3.93 3.96 1ujoA9 GLY 144 H 0.00 0.02 0.11 -0.55 8.43 8.02 1ujoA9 GLY 144 HA2 -0.01 0.14 0.21 -0.51 4.01 3.85 1ujoA9 GLY 144 HA3 -0.00 -0.01 0.22 -0.51 4.01 3.71