============================================================================= 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. HIS 10 0.900 -2.821 8.940 -18.048 -99.200 -91.000 TYR 13 0.840 4.475 3.103 -24.845 -99.200 -91.000 HIS 18 0.900 2.049 -7.137 -10.136 -99.200 -91.000 TRP 20 1.040 6.964 -6.911 -5.960 -99.200 -91.000 TRP6 20 1.020 8.228 -4.966 -5.565 -99.200 -91.000 TRP 32 1.040 10.548 -1.583 -10.521 -99.200 -91.000 TRP6 32 1.020 9.427 0.476 -10.296 -99.200 -91.000 TYR 36 0.840 0.106 -0.915 -24.493 -99.200 -91.000 PHE 46 1.000 -1.997 -4.678 -12.822 -99.200 -91.000 TYR 47 0.840 -4.242 -3.347 -21.598 -99.200 -91.000 TYR 53 0.840 -6.765 -6.538 -22.359 -99.200 -91.000 PHE 61 1.000 1.806 -9.875 -17.349 -99.200 -91.000 TYR 67 0.840 -4.584 -6.257 -7.446 -99.200 -91.000 TYR 80 0.840 14.069 8.193 -5.116 -99.200 -91.000 HIS 85 0.900 13.719 10.271 -12.946 -99.200 -91.000 PHE 97 1.000 -2.126 -1.866 -6.992 -99.200 -91.000 HIS 102 0.900 12.331 7.915 -19.397 -99.200 -91.000 TRP 110 1.040 1.128 6.944 -15.850 -99.200 -91.000 TRP6 110 1.020 -0.607 5.391 -15.472 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1droA9 GLY 1 HA2 0.01 -0.12 0.22 -0.51 4.01 3.61 1droA9 GLY 1 HA3 0.02 -0.06 0.18 -0.51 4.01 3.63 1droA9 SER 2 H 0.01 0.05 0.06 -0.55 8.46 8.03 1droA9 SER 2 HA 0.00 -0.03 0.29 -0.75 4.49 4.00 1droA9 SER 2 HB2 0.01 -0.07 0.08 -0.04 3.95 3.93 1droA9 SER 2 HB3 0.01 -0.01 -0.40 -0.04 3.93 3.49 1droA9 GLY 3 H 0.00 0.01 0.11 -0.55 8.43 8.00 1droA9 GLY 3 HA2 -0.01 -0.08 0.33 -0.51 4.01 3.74 1droA9 GLY 3 HA3 -0.01 0.26 0.76 -0.51 4.01 4.51 1droA9 THR 4 H -0.01 0.02 0.10 -0.55 8.28 7.84 1droA9 THR 4 HA -0.01 0.14 0.47 -0.75 4.39 4.23 1droA9 THR 4 HB -0.01 -0.07 0.16 -0.04 4.32 4.37 1droA9 THR 4 HG23 -0.01 0.03 -0.08 -0.04 1.22 1.12 1droA9 GLY 5 H -0.01 0.05 -0.07 -0.55 8.43 7.84 1droA9 GLY 5 HA2 -0.03 0.09 0.28 -0.51 4.01 3.84 1droA9 GLY 5 HA3 -0.02 0.12 0.38 -0.51 4.01 3.98 1droA9 ALA 6 H -0.03 0.11 0.02 -0.55 8.40 7.96 1droA9 ALA 6 HA -0.01 0.14 0.57 -0.75 4.34 4.29 1droA9 ALA 6 HB3 -0.02 0.00 0.05 -0.04 1.41 1.40 1droA9 GLY 7 H -0.04 -0.01 0.02 -0.55 8.43 7.85 1droA9 GLY 7 HA2 -0.04 0.04 0.25 -0.51 4.01 3.76 1droA9 GLY 7 HA3 -0.02 0.15 0.37 -0.51 4.01 3.99 1droA9 GLU 8 H -0.05 0.01 0.06 -0.55 8.60 8.07 1droA9 GLU 8 HA -0.01 0.24 0.79 -0.75 4.29 4.55 1droA9 GLU 8 HB2 -0.01 0.03 -0.10 -0.04 2.09 1.97 1droA9 GLU 8 HB3 0.01 -0.11 0.04 -0.04 1.99 1.89 1droA9 GLU 8 HG2 -0.01 0.24 -0.51 -0.04 2.34 2.03 1droA9 GLU 8 HG3 -0.01 -0.16 -0.66 -0.04 2.34 1.46 1droA9 GLY 9 H 0.02 0.06 0.03 -0.55 8.43 7.99 1droA9 GLY 9 HA2 0.04 0.12 0.44 -0.51 4.01 4.10 1droA9 GLY 9 HA3 0.08 0.03 0.30 -0.51 4.01 3.91 1droA9 HIS 10 H 0.14 0.38 0.27 -0.55 8.41 8.65 1droA9 HIS 10 HA -0.31 0.16 0.73 -0.75 4.63 4.45 1droA9 HIS 10 HB2 -0.68 0.02 0.02 -0.04 3.26 2.59 1droA9 HIS 10 HB3 -3.10 -0.05 -0.01 -0.04 3.20 -0.00 1droA9 HIS 10 HD2 -0.74 -0.02 -0.55 -0.04 6.97 5.61 1droA9 HIS 10 HE1 -0.21 0.03 -0.01 -0.04 7.75 7.51 1droA9 GLU 11 H -0.16 0.19 0.09 -0.55 8.60 8.17 1droA9 GLU 11 HA 0.36 0.40 1.01 -0.75 4.29 5.30 1droA9 GLU 11 HB2 0.25 0.02 -0.06 -0.04 2.09 2.26 1droA9 GLU 11 HB3 0.23 0.00 0.04 -0.04 1.99 2.22 1droA9 GLU 11 HG2 0.09 -0.03 0.09 -0.04 2.34 2.45 1droA9 GLU 11 HG3 0.15 0.01 -0.04 -0.04 2.34 2.42 1droA9 GLY 12 H 0.49 0.48 0.26 -0.55 8.43 9.11 1droA9 GLY 12 HA2 0.22 0.18 0.83 -0.51 4.01 4.74 1droA9 GLY 12 HA3 0.22 -0.04 0.21 -0.51 4.01 3.89 1droA9 TYR 13 H 0.16 0.16 0.12 -0.55 8.29 8.17 1droA9 TYR 13 HA -0.38 0.44 1.13 -0.75 4.56 5.00 1droA9 TYR 13 HB2 -0.59 0.05 0.05 -0.04 3.06 2.53 1droA9 TYR 13 HB3 -1.29 0.01 0.07 -0.04 2.98 1.73 1droA9 TYR 13 HD2 -0.06 0.00 0.07 -0.04 7.15 7.12 1droA9 TYR 13 HE2 0.00 0.02 0.05 -0.04 6.85 6.87 1droA9 VAL 14 H -0.12 0.44 0.19 -0.55 8.24 8.19 1droA9 VAL 14 HA -0.19 0.21 0.90 -0.75 4.13 4.30 1droA9 VAL 14 HB -0.14 0.08 -0.65 -0.04 2.12 1.38 1droA9 VAL 14 HG13 0.07 -0.03 -0.25 -0.04 0.97 0.73 1droA9 VAL 14 HG23 -0.28 0.01 -0.27 -0.04 0.95 0.36 1droA9 THR 15 H -0.11 0.41 0.10 -0.55 8.28 8.13 1droA9 THR 15 HA -0.06 0.20 0.72 -0.75 4.39 4.49 1droA9 THR 15 HB -0.14 0.06 0.21 -0.04 4.32 4.41 1droA9 THR 15 HG23 -0.03 -0.02 -0.08 -0.04 1.22 1.04 1droA9 ARG 16 H -0.11 0.50 0.05 -0.55 8.46 8.35 1droA9 ARG 16 HA -0.13 -0.03 0.45 -0.75 4.34 3.88 1droA9 ARG 16 HB2 -0.24 -0.01 0.07 -0.04 1.90 1.68 1droA9 ARG 16 HB3 -0.21 0.05 0.13 -0.04 1.80 1.74 1droA9 ARG 16 HG2 -0.29 0.16 -0.31 -0.04 1.67 1.18 1droA9 ARG 16 HG3 -0.24 -0.03 -0.08 -0.04 1.67 1.28 1droA9 ARG 16 HD2 -0.56 -0.03 -0.15 -0.04 3.22 2.44 1droA9 ARG 16 HD3 -0.33 0.11 -0.02 -0.04 3.22 2.93 1droA9 LYS 17 H -0.29 0.40 0.15 -0.55 8.42 8.13 1droA9 LYS 17 HA -0.60 0.20 0.84 -0.75 4.32 4.01 1droA9 LYS 17 HB2 -1.60 0.06 -0.03 -0.04 1.87 0.25 1droA9 LYS 17 HB3 -1.07 -0.11 0.05 -0.04 1.79 0.63 1droA9 LYS 17 HG2 -0.93 -0.17 -0.26 -0.04 1.46 0.06 1droA9 LYS 17 HG3 -1.12 0.13 -0.04 -0.04 1.46 0.38 1droA9 LYS 17 HD2 -1.41 -0.05 -0.10 -0.04 1.69 0.10 1droA9 LYS 17 HD3 -3.09 0.06 -0.06 -0.04 1.68 -1.46 1droA9 LYS 17 HE2 -2.93 -0.06 -0.08 -0.04 2.99 -0.12 1droA9 LYS 17 HE3 -1.52 0.05 -0.07 -0.04 2.99 1.42 1droA9 HIS 18 H -0.51 0.22 0.12 -0.55 8.41 7.70 1droA9 HIS 18 HA -0.41 0.21 1.01 -0.75 4.63 4.69 1droA9 HIS 18 HB2 0.26 -0.02 0.03 -0.04 3.26 3.49 1droA9 HIS 18 HB3 -0.50 -0.01 -0.29 -0.04 3.20 2.35 1droA9 HIS 18 HD2 0.23 0.02 -0.13 -0.04 6.97 7.05 1droA9 HIS 18 HE1 -0.05 -0.04 -0.10 -0.04 7.75 7.52 1droA9 GLU 19 H -0.89 0.10 0.11 -0.55 8.60 7.38 1droA9 GLU 19 HA -0.63 -0.18 0.47 -0.75 4.29 3.20 1droA9 GLU 19 HB2 -1.04 -0.01 0.07 -0.04 2.09 1.08 1droA9 GLU 19 HB3 -0.38 0.01 0.06 -0.04 1.99 1.64 1droA9 GLU 19 HG2 -0.35 -0.08 -0.04 -0.04 2.34 1.83 1droA9 GLU 19 HG3 -0.41 -0.01 -0.05 -0.04 2.34 1.82 1droA9 TRP 20 H -0.18 -0.14 0.35 -0.55 7.97 7.45 1droA9 TRP 20 HA -0.12 0.07 0.59 -0.75 4.62 4.41 1droA9 TRP 20 HB2 -0.18 -0.12 0.16 -0.04 3.23 3.05 1droA9 TRP 20 HB3 -0.11 0.09 -0.06 -0.04 3.23 3.10 1droA9 TRP 20 HD1 -0.03 -0.06 0.08 -0.04 7.22 7.17 1droA9 TRP 20 HE1 -0.06 -0.01 -0.05 -0.04 10.20 10.05 1droA9 TRP 20 HE3 -0.17 -0.02 -0.05 -0.04 7.59 7.31 1droA9 TRP 20 HZ2 -0.15 0.13 -0.06 -0.04 7.44 7.32 1droA9 TRP 20 HZ3 -0.15 -0.02 -0.08 -0.04 7.13 6.84 1droA9 TRP 20 HH2 -0.14 -0.02 -0.05 -0.04 7.19 6.94 1droA9 ASP 21 H 0.27 0.12 0.14 -0.55 8.40 8.39 1droA9 ASP 21 HA 0.03 0.22 0.74 -0.75 4.63 4.88 1droA9 ASP 21 HB2 0.05 0.00 0.07 -0.04 2.71 2.79 1droA9 ASP 21 HB3 0.03 -0.05 0.14 -0.04 2.70 2.77 1droA9 SER 22 H 0.01 0.07 0.08 -0.55 8.46 8.07 1droA9 SER 22 HA -0.01 -0.03 0.37 -0.75 4.49 4.07 1droA9 SER 22 HB2 0.01 -0.09 -0.40 -0.04 3.95 3.43 1droA9 SER 22 HB3 -0.06 0.18 0.11 -0.04 3.93 4.12 1droA9 THR 23 H -0.03 0.06 0.12 -0.55 8.28 7.88 1droA9 THR 23 HA -0.04 0.08 0.40 -0.75 4.39 4.07 1droA9 THR 23 HB -0.03 0.01 0.02 -0.04 4.32 4.28 1droA9 THR 23 HG23 -0.03 0.05 0.01 -0.04 1.22 1.22 1droA9 THR 24 H -0.05 0.09 0.14 -0.55 8.28 7.91 1droA9 THR 24 HA -0.10 0.07 0.38 -0.75 4.39 3.99 1droA9 THR 24 HB -0.08 0.02 0.05 -0.04 4.32 4.27 1droA9 THR 24 HG23 -0.05 0.02 0.08 -0.04 1.22 1.23 1droA9 LYS 25 H -0.10 0.16 0.04 -0.55 8.42 7.96 1droA9 LYS 25 HA -0.05 0.07 0.56 -0.75 4.32 4.14 1droA9 LYS 25 HB2 -0.06 0.09 -0.39 -0.04 1.87 1.47 1droA9 LYS 25 HB3 -0.05 -0.07 0.07 -0.04 1.79 1.69 1droA9 LYS 25 HG2 -0.03 -0.03 -0.05 -0.04 1.46 1.31 1droA9 LYS 25 HG3 -0.04 0.02 0.09 -0.04 1.46 1.49 1droA9 LYS 25 HD2 -0.03 -0.03 -0.03 -0.04 1.69 1.56 1droA9 LYS 25 HD3 -0.03 0.11 -0.12 -0.04 1.68 1.60 1droA9 LYS 25 HE2 -0.03 -0.03 -0.13 -0.04 2.99 2.75 1droA9 LYS 25 HE3 -0.03 -0.02 -0.08 -0.04 2.99 2.81 1droA9 LYS 26 H -0.06 0.16 0.04 -0.55 8.42 8.01 1droA9 LYS 26 HA -0.08 0.00 0.33 -0.75 4.32 3.82 1droA9 LYS 26 HB2 -0.04 0.01 0.18 -0.04 1.87 1.98 1droA9 LYS 26 HB3 -0.04 0.05 0.05 -0.04 1.79 1.81 1droA9 LYS 26 HG2 -0.07 -0.01 0.02 -0.04 1.46 1.36 1droA9 LYS 26 HG3 -0.05 -0.01 0.05 -0.04 1.46 1.40 1droA9 LYS 26 HD2 -0.03 0.01 0.01 -0.04 1.69 1.64 1droA9 LYS 26 HD3 -0.04 0.02 -0.00 -0.04 1.68 1.62 1droA9 LYS 26 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.89 1droA9 LYS 26 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 1droA9 ALA 27 H -0.07 0.15 0.33 -0.55 8.40 8.27 1droA9 ALA 27 HA -0.03 0.03 0.47 -0.75 4.34 4.06 1droA9 ALA 27 HB3 -0.03 0.03 -0.12 -0.04 1.41 1.25 1droA9 SER 28 H -0.06 0.25 0.22 -0.55 8.46 8.31 1droA9 SER 28 HA -0.02 0.03 0.48 -0.75 4.49 4.23 1droA9 SER 28 HB2 -0.10 0.04 0.16 -0.04 3.95 4.01 1droA9 SER 28 HB3 -0.09 0.04 -0.06 -0.04 3.93 3.77 1droA9 ASN 29 H 0.02 0.15 0.21 -0.55 8.53 8.36 1droA9 ASN 29 HA 0.05 0.18 0.83 -0.75 4.76 5.06 1droA9 ASN 29 HB2 0.05 -0.06 0.05 -0.04 2.88 2.88 1droA9 ASN 29 HB3 0.03 0.13 -0.06 -0.04 2.79 2.84 1droA9 ASN 29 HD21 0.04 -0.03 -0.12 -0.04 7.03 6.88 1droA9 ASN 29 HD22 0.02 0.02 -0.01 -0.04 7.74 7.73 1droA9 ARG 30 H 0.16 0.15 0.12 -0.55 8.46 8.34 1droA9 ARG 30 HA 0.29 0.01 0.38 -0.75 4.34 4.27 1droA9 ARG 30 HB2 0.12 0.23 -0.15 -0.04 1.90 2.05 1droA9 ARG 30 HB3 0.14 -0.00 0.16 -0.04 1.80 2.06 1droA9 ARG 30 HG2 0.06 -0.04 -0.09 -0.04 1.67 1.57 1droA9 ARG 30 HG3 0.05 0.05 -0.05 -0.04 1.67 1.68 1droA9 ARG 30 HD2 0.01 0.03 0.02 -0.04 3.22 3.24 1droA9 ARG 30 HD3 0.04 -0.03 0.06 -0.04 3.22 3.24 1droA9 SER 31 H 0.21 0.17 0.23 -0.55 8.46 8.51 1droA9 SER 31 HA 0.20 0.02 0.34 -0.75 4.49 4.29 1droA9 SER 31 HB2 0.47 0.09 -0.74 -0.04 3.95 3.73 1droA9 SER 31 HB3 0.68 -0.02 -0.01 -0.04 3.93 4.53 1droA9 TRP 32 H 0.58 0.08 -0.83 -0.55 7.97 7.24 1droA9 TRP 32 HA -0.18 0.12 0.55 -0.75 4.62 4.36 1droA9 TRP 32 HB2 -0.06 -0.07 -0.06 -0.04 3.23 2.99 1droA9 TRP 32 HB3 -0.13 0.05 -0.20 -0.04 3.23 2.91 1droA9 TRP 32 HD1 0.08 0.05 -0.13 -0.04 7.22 7.18 1droA9 TRP 32 HE1 0.13 0.00 0.00 -0.04 10.20 10.29 1droA9 TRP 32 HE3 -0.17 0.24 -0.28 -0.04 7.59 7.34 1droA9 TRP 32 HZ2 0.04 -0.00 -0.04 -0.04 7.44 7.40 1droA9 TRP 32 HZ3 -0.14 -0.06 -0.18 -0.04 7.13 6.72 1droA9 TRP 32 HH2 -0.03 -0.02 -0.06 -0.04 7.19 7.04 1droA9 ASP 33 H -0.05 0.56 0.22 -0.55 8.40 8.57 1droA9 ASP 33 HA -0.04 0.12 0.95 -0.75 4.63 4.91 1droA9 ASP 33 HB2 -0.12 0.10 -0.08 -0.04 2.71 2.57 1droA9 ASP 33 HB3 -0.22 -0.04 -0.07 -0.04 2.70 2.33 1droA9 LYS 34 H -0.09 0.15 0.12 -0.55 8.42 8.05 1droA9 LYS 34 HA -0.13 0.26 0.77 -0.75 4.32 4.48 1droA9 LYS 34 HB2 -0.08 -0.04 0.16 -0.04 1.87 1.87 1droA9 LYS 34 HB3 -0.10 0.01 0.12 -0.04 1.79 1.78 1droA9 LYS 34 HG2 -0.09 0.09 -0.21 -0.04 1.46 1.21 1droA9 LYS 34 HG3 -0.08 -0.06 -0.10 -0.04 1.46 1.17 1droA9 LYS 34 HD2 -0.04 -0.01 -0.04 -0.04 1.69 1.55 1droA9 LYS 34 HD3 -0.05 -0.02 -0.01 -0.04 1.68 1.56 1droA9 LYS 34 HE2 0.05 0.07 -0.14 -0.04 2.99 2.93 1droA9 LYS 34 HE3 0.07 -0.01 -0.04 -0.04 2.99 2.97 1droA9 VAL 35 H -0.19 0.46 0.48 -0.55 8.24 8.44 1droA9 VAL 35 HA -0.27 0.18 0.96 -0.75 4.13 4.26 1droA9 VAL 35 HB -0.42 -0.11 -0.05 -0.04 2.12 1.49 1droA9 VAL 35 HG13 -0.38 0.11 -0.34 -0.04 0.97 0.32 1droA9 VAL 35 HG23 -0.24 0.00 -0.29 -0.04 0.95 0.38 1droA9 TYR 36 H -0.18 0.25 0.39 -0.55 8.29 8.20 1droA9 TYR 36 HA -0.14 0.22 1.00 -0.75 4.56 4.89 1droA9 TYR 36 HB2 -0.47 0.07 0.04 -0.04 3.06 2.66 1droA9 TYR 36 HB3 -1.19 -0.05 0.06 -0.04 2.98 1.77 1droA9 TYR 36 HD2 0.02 0.09 -0.15 -0.04 7.15 7.07 1droA9 TYR 36 HE2 0.07 -0.03 -0.04 -0.04 6.85 6.81 1droA9 MET 37 H -0.03 0.38 0.12 -0.55 8.47 8.39 1droA9 MET 37 HA 0.16 0.05 0.70 -0.75 4.52 4.67 1droA9 MET 37 HB2 -0.08 -0.03 0.03 -0.04 2.15 2.04 1droA9 MET 37 HB3 0.04 -0.04 0.20 -0.04 2.03 2.19 1droA9 MET 37 HG2 0.50 0.04 -0.15 -0.04 2.63 2.99 1droA9 MET 37 HG3 0.23 0.00 -0.07 -0.04 2.56 2.68 1droA9 MET 37 HE3 0.19 0.05 -0.04 -0.04 2.10 2.26 1droA9 ALA 38 H 0.29 0.53 0.42 -0.55 8.40 9.10 1droA9 ALA 38 HA 0.33 0.16 1.05 -0.75 4.34 5.12 1droA9 ALA 38 HB3 0.43 0.00 0.11 -0.04 1.41 1.92 1droA9 ALA 39 H 0.43 0.52 0.20 -0.55 8.40 8.99 1droA9 ALA 39 HA 0.12 0.29 0.88 -0.75 4.34 4.88 1droA9 ALA 39 HB3 0.15 -0.07 -0.02 -0.04 1.41 1.43 1droA9 LYS 40 H 0.02 0.14 0.01 -0.55 8.42 8.03 1droA9 LYS 40 HA 0.23 0.12 0.24 -0.75 4.32 4.15 1droA9 LYS 40 HB2 0.11 0.10 0.12 -0.04 1.87 2.16 1droA9 LYS 40 HB3 0.24 0.06 0.27 -0.04 1.79 2.32 1droA9 LYS 40 HG2 0.07 0.09 0.00 -0.04 1.46 1.58 1droA9 LYS 40 HG3 0.13 0.11 -0.67 -0.04 1.46 0.99 1droA9 LYS 40 HD2 0.01 -0.01 0.07 -0.04 1.69 1.72 1droA9 LYS 40 HD3 0.02 0.04 0.04 -0.04 1.68 1.73 1droA9 LYS 40 HE2 0.06 0.11 -0.02 -0.04 2.99 3.09 1droA9 LYS 40 HE3 0.01 -0.04 0.13 -0.04 2.99 3.06 1droA9 ALA 41 H 0.02 0.15 0.06 -0.55 8.40 8.08 1droA9 ALA 41 HA -0.08 0.14 0.66 -0.75 4.34 4.30 1droA9 ALA 41 HB3 0.03 -0.01 0.04 -0.04 1.41 1.43 1droA9 GLY 42 H -0.06 -0.03 -0.05 -0.55 8.43 7.75 1droA9 GLY 42 HA2 -0.01 0.16 0.46 -0.51 4.01 4.10 1droA9 GLY 42 HA3 -0.01 0.16 0.17 -0.51 4.01 3.82 1droA9 ARG 43 H -0.02 0.10 0.14 -0.55 8.46 8.13 1droA9 ARG 43 HA -0.05 0.08 0.32 -0.75 4.34 3.94 1droA9 ARG 43 HB2 -0.00 0.04 -0.03 -0.04 1.90 1.87 1droA9 ARG 43 HB3 -0.02 0.05 0.03 -0.04 1.80 1.81 1droA9 ARG 43 HG2 -0.01 0.38 -0.14 -0.04 1.67 1.86 1droA9 ARG 43 HG3 -0.00 -0.08 -0.42 -0.04 1.67 1.13 1droA9 ARG 43 HD2 -0.00 0.01 -0.05 -0.04 3.22 3.13 1droA9 ARG 43 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.17 1droA9 ILE 44 H -0.08 0.17 0.06 -0.55 8.25 7.85 1droA9 ILE 44 HA -0.07 0.11 1.09 -0.75 4.18 4.55 1droA9 ILE 44 HB -0.05 -0.11 0.19 -0.04 1.89 1.87 1droA9 ILE 44 HG12 -0.99 0.03 -0.02 -0.04 1.49 0.46 1droA9 ILE 44 HG13 -0.06 0.06 0.00 -0.04 1.21 1.17 1droA9 ILE 44 HG23 -0.95 0.05 -0.21 -0.04 0.93 -0.23 1droA9 ILE 44 HD13 -0.34 0.02 -0.15 -0.04 0.88 0.36 1droA9 SER 45 H -0.01 0.24 0.13 -0.55 8.46 8.27 1droA9 SER 45 HA -0.05 0.15 0.66 -0.75 4.49 4.50 1droA9 SER 45 HB2 0.08 -0.01 0.11 -0.04 3.95 4.08 1droA9 SER 45 HB3 0.13 0.15 0.12 -0.04 3.93 4.29 1droA9 PHE 46 H 0.11 0.53 0.21 -0.55 8.34 8.63 1droA9 PHE 46 HA 0.15 -0.02 0.85 -0.75 4.62 4.85 1droA9 PHE 46 HB2 0.20 0.13 -0.01 -0.04 3.15 3.43 1droA9 PHE 46 HB3 0.26 0.03 -0.01 -0.04 3.06 3.30 1droA9 PHE 46 HD2 0.25 0.02 -0.27 -0.04 7.28 7.24 1droA9 PHE 46 HE2 0.40 -0.04 -0.13 -0.04 7.38 7.57 1droA9 PHE 46 HZ 0.58 -0.05 -0.05 -0.04 7.32 7.76 1droA9 TYR 47 H 0.08 0.35 0.18 -0.55 8.29 8.36 1droA9 TYR 47 HA 0.03 -0.12 0.48 -0.75 4.56 4.20 1droA9 TYR 47 HB2 -0.81 -0.01 0.19 -0.04 3.06 2.39 1droA9 TYR 47 HB3 -1.13 0.17 0.11 -0.04 2.98 2.08 1droA9 TYR 47 HD2 -0.07 -0.06 -0.29 -0.04 7.15 6.70 1droA9 TYR 47 HE2 -0.02 -0.03 -0.09 -0.04 6.85 6.66 1droA9 LYS 48 H 0.11 0.01 0.21 -0.55 8.42 8.19 1droA9 LYS 48 HA -0.25 -0.04 0.77 -0.75 4.32 4.05 1droA9 LYS 48 HB2 -0.50 -0.09 0.18 -0.04 1.87 1.42 1droA9 LYS 48 HB3 -0.15 0.01 0.07 -0.04 1.79 1.68 1droA9 LYS 48 HG2 -0.45 0.09 0.20 -0.04 1.46 1.26 1droA9 LYS 48 HG3 -1.19 -0.01 0.00 -0.04 1.46 0.22 1droA9 LYS 48 HD2 -0.16 -0.05 0.00 -0.04 1.69 1.43 1droA9 LYS 48 HD3 -0.23 0.17 0.08 -0.04 1.68 1.67 1droA9 LYS 48 HE2 -0.44 0.01 -0.01 -0.04 2.99 2.51 1droA9 LYS 48 HE3 -0.17 -0.09 0.01 -0.04 2.99 2.71 1droA9 ASP 49 H 0.09 -0.06 0.12 -0.55 8.40 8.00 1droA9 ASP 49 HA 0.29 0.24 0.30 -0.75 4.63 4.71 1droA9 ASP 49 HB2 0.10 -0.04 0.08 -0.04 2.71 2.81 1droA9 ASP 49 HB3 0.14 0.11 0.16 -0.04 2.70 3.08 1droA9 GLN 50 H 0.12 0.24 0.06 -0.55 8.47 8.34 1droA9 GLN 50 HA 0.25 0.17 0.75 -0.75 4.36 4.77 1droA9 GLN 50 HB2 0.07 0.01 0.16 -0.04 2.15 2.36 1droA9 GLN 50 HB3 0.08 0.07 0.16 -0.04 2.02 2.29 1droA9 GLN 50 HG2 0.13 0.04 -0.10 -0.04 2.40 2.42 1droA9 GLN 50 HG3 0.05 -0.01 -0.03 -0.04 2.39 2.36 1droA9 GLN 50 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 1droA9 GLN 50 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.65 1droA9 LYS 51 H 0.15 0.25 -0.56 -0.55 8.42 7.71 1droA9 LYS 51 HA 0.09 0.26 0.50 -0.75 4.32 4.41 1droA9 LYS 51 HB2 0.11 0.09 0.08 -0.04 1.87 2.11 1droA9 LYS 51 HB3 0.09 0.09 -0.00 -0.04 1.79 1.93 1droA9 LYS 51 HG2 0.12 -0.08 0.02 -0.04 1.46 1.47 1droA9 LYS 51 HG3 0.14 -0.03 0.18 -0.04 1.46 1.71 1droA9 LYS 51 HD2 0.24 -0.16 0.21 -0.04 1.69 1.94 1droA9 LYS 51 HD3 0.22 0.12 0.02 -0.04 1.68 2.00 1droA9 LYS 51 HE2 0.24 -0.01 0.09 -0.04 2.99 3.26 1droA9 LYS 51 HE3 0.13 0.11 0.03 -0.04 2.99 3.21 1droA9 GLY 52 H 0.13 0.05 0.06 -0.55 8.43 8.12 1droA9 GLY 52 HA2 0.09 -0.00 0.61 -0.51 4.01 4.19 1droA9 GLY 52 HA3 0.13 0.65 0.56 -0.51 4.01 4.84 1droA9 TYR 53 H 0.26 -0.18 -0.21 -0.55 8.29 7.61 1droA9 TYR 53 HA -0.00 0.14 0.11 -0.75 4.56 4.06 1droA9 TYR 53 HB2 0.05 -0.22 0.14 -0.04 3.06 2.99 1droA9 TYR 53 HB3 -0.04 0.04 -0.16 -0.04 2.98 2.78 1droA9 TYR 53 HD2 -0.14 -0.05 -0.07 -0.04 7.15 6.85 1droA9 TYR 53 HE2 -0.78 0.05 -0.03 -0.04 6.85 6.05 1droA9 LYS 54 H 0.15 -0.07 -0.97 -0.55 8.42 6.97 1droA9 LYS 54 HA 0.02 -0.02 0.39 -0.75 4.32 3.96 1droA9 LYS 54 HB2 0.07 0.24 0.19 -0.04 1.87 2.33 1droA9 LYS 54 HB3 0.04 -0.06 -0.01 -0.04 1.79 1.71 1droA9 LYS 54 HG2 0.02 -0.06 0.06 -0.04 1.46 1.44 1droA9 LYS 54 HG3 0.05 -0.07 0.14 -0.04 1.46 1.54 1droA9 LYS 54 HD2 0.04 -0.01 0.11 -0.04 1.69 1.79 1droA9 LYS 54 HD3 0.03 -0.06 0.04 -0.04 1.68 1.64 1droA9 LYS 54 HE2 0.02 -0.04 0.03 -0.04 2.99 2.97 1droA9 LYS 54 HE3 0.04 -0.05 0.09 -0.04 2.99 3.03 1droA9 SER 55 H 0.06 0.25 -0.20 -0.55 8.46 8.02 1droA9 SER 55 HA 0.02 0.01 0.35 -0.75 4.49 4.11 1droA9 SER 55 HB2 0.03 -0.02 0.08 -0.04 3.95 4.00 1droA9 SER 55 HB3 0.03 -0.06 0.08 -0.04 3.93 3.94 1droA9 ASN 56 H 0.05 0.33 0.17 -0.55 8.53 8.53 1droA9 ASN 56 HA 0.00 0.22 0.88 -0.75 4.76 5.10 1droA9 ASN 56 HB2 0.04 0.00 0.09 -0.04 2.88 2.97 1droA9 ASN 56 HB3 0.02 -0.10 -0.07 -0.04 2.79 2.60 1droA9 ASN 56 HD21 0.01 -0.03 -0.04 -0.04 7.03 6.93 1droA9 ASN 56 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.65 1droA9 PRO 57 HA -0.09 0.12 0.28 -0.51 4.44 4.24 1droA9 PRO 57 HB2 -0.08 0.01 -0.05 -0.04 2.28 2.12 1droA9 PRO 57 HB3 -0.13 0.10 0.07 -0.04 2.02 2.01 1droA9 PRO 57 HG2 -0.02 -0.09 0.05 -0.04 2.03 1.92 1droA9 PRO 57 HG3 -0.05 0.06 0.05 -0.04 2.03 2.06 1droA9 PRO 57 HD2 -0.01 0.04 0.21 -0.04 3.68 3.87 1droA9 PRO 57 HD3 -0.04 0.32 0.19 -0.04 3.65 4.08 1droA9 GLU 58 H 0.01 0.15 -0.22 -0.55 8.60 8.00 1droA9 GLU 58 HA 0.05 0.21 0.75 -0.75 4.29 4.54 1droA9 GLU 58 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 1droA9 GLU 58 HB3 0.01 -0.00 0.02 -0.04 1.99 1.98 1droA9 GLU 58 HG2 0.01 -0.00 -0.03 -0.04 2.34 2.27 1droA9 GLU 58 HG3 0.02 0.03 -0.26 -0.04 2.34 2.09 1droA9 LEU 59 H 0.10 0.30 -0.76 -0.55 8.37 7.47 1droA9 LEU 59 HA 0.07 0.10 0.57 -0.75 4.35 4.34 1droA9 LEU 59 HB2 0.05 -0.04 -0.07 -0.04 1.64 1.54 1droA9 LEU 59 HB3 0.06 -0.03 0.11 -0.04 1.64 1.73 1droA9 LEU 59 HG 0.03 0.12 -0.31 -0.04 1.64 1.44 1droA9 LEU 59 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 1droA9 LEU 59 HD23 0.02 -0.01 0.04 -0.04 0.89 0.90 1droA9 THR 60 H 0.15 0.21 -0.07 -0.55 8.28 8.01 1droA9 THR 60 HA 0.20 -0.18 0.68 -0.75 4.39 4.34 1droA9 THR 60 HB -0.02 -0.19 0.34 -0.04 4.32 4.41 1droA9 THR 60 HG23 0.28 0.17 0.16 -0.04 1.22 1.78 1droA9 PHE 61 H 0.27 -0.05 0.21 -0.55 8.34 8.22 1droA9 PHE 61 HA 0.05 0.10 0.55 -0.75 4.62 4.56 1droA9 PHE 61 HB2 0.03 0.09 0.15 -0.04 3.15 3.38 1droA9 PHE 61 HB3 0.03 -0.29 0.24 -0.04 3.06 3.00 1droA9 PHE 61 HD2 0.03 0.05 -0.14 -0.04 7.28 7.17 1droA9 PHE 61 HE2 -0.08 0.15 -0.07 -0.04 7.38 7.34 1droA9 PHE 61 HZ -0.17 0.10 -0.07 -0.04 7.32 7.13 1droA9 ARG 62 H -0.10 0.12 0.14 -0.55 8.46 8.06 1droA9 ARG 62 HA -0.14 0.14 0.15 -0.75 4.34 3.73 1droA9 ARG 62 HB2 -0.07 0.04 0.13 -0.04 1.90 1.96 1droA9 ARG 62 HB3 -0.17 -0.04 0.10 -0.04 1.80 1.65 1droA9 ARG 62 HG2 -0.15 0.01 -0.14 -0.04 1.67 1.35 1droA9 ARG 62 HG3 -0.08 0.02 0.12 -0.04 1.67 1.70 1droA9 ARG 62 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.13 1droA9 ARG 62 HD3 -0.02 0.01 0.00 -0.04 3.22 3.17 1droA9 GLY 63 H -2.64 -0.10 -0.86 -0.55 8.43 4.29 1droA9 GLY 63 HA2 -0.16 0.20 0.81 -0.51 4.01 4.35 1droA9 GLY 63 HA3 -0.60 -0.04 0.26 -0.51 4.01 3.12 1droA9 GLU 64 H -0.09 0.22 -0.76 -0.55 8.60 7.43 1droA9 GLU 64 HA 0.24 0.04 0.24 -0.75 4.29 4.06 1droA9 GLU 64 HB2 0.10 -0.20 -0.05 -0.04 2.09 1.90 1droA9 GLU 64 HB3 0.05 0.14 -0.29 -0.04 1.99 1.86 1droA9 GLU 64 HG2 -0.01 0.06 -0.05 -0.04 2.34 2.30 1droA9 GLU 64 HG3 0.02 0.00 -0.11 -0.04 2.34 2.21 1droA9 PRO 65 HA -0.09 0.04 0.24 -0.51 4.44 4.12 1droA9 PRO 65 HB2 0.07 -0.01 -0.13 -0.04 2.28 2.18 1droA9 PRO 65 HB3 -0.30 0.02 0.09 -0.04 2.02 1.79 1droA9 PRO 65 HG2 0.10 0.05 -0.00 -0.04 2.03 2.13 1droA9 PRO 65 HG3 -0.02 0.05 0.06 -0.04 2.03 2.08 1droA9 PRO 65 HD2 0.23 0.04 -0.45 -0.04 3.68 3.46 1droA9 PRO 65 HD3 0.04 0.02 0.06 -0.04 3.65 3.74 1droA9 SER 66 H -0.41 0.19 0.18 -0.55 8.46 7.88 1droA9 SER 66 HA -0.35 0.10 0.62 -0.75 4.49 4.10 1droA9 SER 66 HB2 -0.14 -0.08 0.06 -0.04 3.95 3.74 1droA9 SER 66 HB3 -0.12 -0.02 0.13 -0.04 3.93 3.88 1droA9 TYR 67 H -0.12 0.19 0.23 -0.55 8.29 8.03 1droA9 TYR 67 HA -0.04 0.21 0.89 -0.75 4.56 4.87 1droA9 TYR 67 HB2 -0.30 -0.06 0.06 -0.04 3.06 2.71 1droA9 TYR 67 HB3 -0.01 0.06 -0.12 -0.04 2.98 2.86 1droA9 TYR 67 HD2 0.01 -0.01 -0.15 -0.04 7.15 6.96 1droA9 TYR 67 HE2 0.18 0.03 -0.12 -0.04 6.85 6.89 1droA9 ASP 68 H 0.01 0.24 0.09 -0.55 8.40 8.19 1droA9 ASP 68 HA -0.02 0.18 0.68 -0.75 4.63 4.72 1droA9 ASP 68 HB2 -0.01 -0.01 0.21 -0.04 2.71 2.86 1droA9 ASP 68 HB3 0.01 -0.01 0.25 -0.04 2.70 2.91 1droA9 LEU 69 H -0.05 0.08 -0.40 -0.55 8.37 7.45 1droA9 LEU 69 HA -0.00 0.12 0.60 -0.75 4.35 4.31 1droA9 LEU 69 HB2 -0.19 -0.19 -0.13 -0.04 1.64 1.09 1droA9 LEU 69 HB3 -0.10 0.08 0.09 -0.04 1.64 1.66 1droA9 LEU 69 HG -0.12 -0.01 -0.40 -0.04 1.64 1.06 1droA9 LEU 69 HD13 -1.55 -0.01 -0.08 -0.04 0.93 -0.75 1droA9 LEU 69 HD23 0.15 0.01 -0.11 -0.04 0.89 0.90 1droA9 GLN 70 H -0.01 0.19 -0.24 -0.55 8.47 7.87 1droA9 GLN 70 HA 0.00 0.58 0.70 -0.75 4.36 4.88 1droA9 GLN 70 HB2 0.01 0.07 0.16 -0.04 2.15 2.34 1droA9 GLN 70 HB3 0.00 0.03 0.21 -0.04 2.02 2.22 1droA9 GLN 70 HG2 0.00 -0.09 0.02 -0.04 2.40 2.30 1droA9 GLN 70 HG3 0.01 -0.01 -0.07 -0.04 2.39 2.28 1droA9 GLN 70 HE21 0.00 -0.02 0.02 -0.04 6.97 6.94 1droA9 GLN 70 HE22 0.00 -0.04 0.02 -0.04 7.69 7.64 1droA9 ASN 71 H 0.01 -0.15 -0.68 -0.55 8.53 7.16 1droA9 ASN 71 HA 0.02 0.14 0.68 -0.75 4.76 4.84 1droA9 ASN 71 HB2 0.03 -0.03 0.12 -0.04 2.88 2.97 1droA9 ASN 71 HB3 0.03 -0.07 -0.02 -0.04 2.79 2.69 1droA9 ASN 71 HD21 0.02 -0.01 -0.12 -0.04 7.03 6.87 1droA9 ASN 71 HD22 0.02 -0.03 -0.02 -0.04 7.74 7.68 1droA9 ALA 72 H 0.03 -0.10 0.00 -0.55 8.40 7.78 1droA9 ALA 72 HA 0.05 -0.14 0.34 -0.75 4.34 3.83 1droA9 ALA 72 HB3 0.08 0.04 0.03 -0.04 1.41 1.51 1droA9 ALA 73 H 0.05 0.44 0.16 -0.55 8.40 8.49 1droA9 ALA 73 HA 0.03 0.30 0.54 -0.75 4.34 4.45 1droA9 ALA 73 HB3 0.03 -0.04 0.07 -0.04 1.41 1.43 1droA9 ILE 74 H 0.03 0.18 0.17 -0.55 8.25 8.07 1droA9 ILE 74 HA 0.05 0.20 1.08 -0.75 4.18 4.75 1droA9 ILE 74 HB 0.04 -0.03 0.04 -0.04 1.89 1.90 1droA9 ILE 74 HG12 0.05 0.03 -0.22 -0.04 1.49 1.30 1droA9 ILE 74 HG13 0.04 -0.05 -0.49 -0.04 1.21 0.67 1droA9 ILE 74 HG23 0.05 -0.01 -0.10 -0.04 0.93 0.82 1droA9 ILE 74 HD13 0.04 0.05 -0.08 -0.04 0.88 0.85 1droA9 GLU 75 H 0.05 0.71 0.42 -0.55 8.60 9.23 1droA9 GLU 75 HA 0.04 0.06 0.32 -0.75 4.29 3.96 1droA9 GLU 75 HB2 0.03 -0.03 -0.44 -0.04 2.09 1.61 1droA9 GLU 75 HB3 0.04 -0.06 -0.16 -0.04 1.99 1.76 1droA9 GLU 75 HG2 0.03 -0.04 0.13 -0.04 2.34 2.43 1droA9 GLU 75 HG3 0.03 0.09 0.17 -0.04 2.34 2.59 1droA9 ILE 76 H 0.05 0.21 0.14 -0.55 8.25 8.11 1droA9 ILE 76 HA 0.09 0.05 0.89 -0.75 4.18 4.45 1droA9 ILE 76 HB 0.09 0.00 0.07 -0.04 1.89 2.01 1droA9 ILE 76 HG12 0.07 0.01 -0.06 -0.04 1.49 1.47 1droA9 ILE 76 HG13 0.06 -0.03 -0.09 -0.04 1.21 1.10 1droA9 ILE 76 HG23 0.12 0.11 0.04 -0.04 0.93 1.16 1droA9 ILE 76 HD13 0.05 0.05 0.04 -0.04 0.88 0.97 1droA9 ALA 77 H 0.15 0.14 -0.05 -0.55 8.40 8.10 1droA9 ALA 77 HA 0.10 -0.00 0.17 -0.75 4.34 3.85 1droA9 ALA 77 HB3 0.30 0.02 -0.07 -0.04 1.41 1.62 1droA9 SER 78 H 0.01 0.14 0.06 -0.55 8.46 8.12 1droA9 SER 78 HA -0.22 0.21 0.87 -0.75 4.49 4.61 1droA9 SER 78 HB2 -0.02 0.05 0.11 -0.04 3.95 4.05 1droA9 SER 78 HB3 -0.05 -0.01 0.21 -0.04 3.93 4.04 1droA9 ASP 79 H -0.35 0.12 -0.67 -0.55 8.40 6.95 1droA9 ASP 79 HA -0.24 0.07 0.37 -0.75 4.63 4.08 1droA9 ASP 79 HB2 -0.01 -0.01 0.05 -0.04 2.71 2.70 1droA9 ASP 79 HB3 -0.06 0.24 0.13 -0.04 2.70 2.98 1droA9 TYR 80 H -0.42 0.30 0.08 -0.55 8.29 7.70 1droA9 TYR 80 HA 0.06 0.18 0.82 -0.75 4.56 4.87 1droA9 TYR 80 HB2 0.03 -0.43 -0.04 -0.04 3.06 2.57 1droA9 TYR 80 HB3 0.07 0.12 -0.27 -0.04 2.98 2.87 1droA9 TYR 80 HD2 0.04 0.03 -0.31 -0.04 7.15 6.87 1droA9 TYR 80 HE2 0.01 0.13 -0.01 -0.04 6.85 6.94 1droA9 THR 81 H 0.15 0.00 0.18 -0.55 8.28 8.06 1droA9 THR 81 HA 0.12 0.30 0.90 -0.75 4.39 4.96 1droA9 THR 81 HB 0.03 -0.09 0.15 -0.04 4.32 4.36 1droA9 THR 81 HG23 0.01 0.03 -0.08 -0.04 1.22 1.13 1droA9 LYS 82 H 0.02 0.01 0.17 -0.55 8.42 8.06 1droA9 LYS 82 HA 0.01 0.18 0.42 -0.75 4.32 4.17 1droA9 LYS 82 HB2 -0.05 -0.02 -0.06 -0.04 1.87 1.70 1droA9 LYS 82 HB3 -0.09 0.03 0.18 -0.04 1.79 1.87 1droA9 LYS 82 HG2 -0.00 -0.00 0.08 -0.04 1.46 1.49 1droA9 LYS 82 HG3 0.02 0.17 0.23 -0.04 1.46 1.85 1droA9 LYS 82 HD2 -0.00 0.02 -0.00 -0.04 1.69 1.67 1droA9 LYS 82 HD3 -0.00 0.03 -0.15 -0.04 1.68 1.51 1droA9 LYS 82 HE2 -0.05 -0.05 -0.06 -0.04 2.99 2.79 1droA9 LYS 82 HE3 -0.06 -0.01 -0.00 -0.04 2.99 2.87 1droA9 LYS 83 H 0.04 -0.06 0.14 -0.55 8.42 7.98 1droA9 LYS 83 HA -0.12 0.27 0.79 -0.75 4.32 4.51 1droA9 LYS 83 HB2 0.16 0.00 0.04 -0.04 1.87 2.03 1droA9 LYS 83 HB3 -0.13 0.07 0.12 -0.04 1.79 1.82 1droA9 LYS 83 HG2 -0.35 0.09 -0.04 -0.04 1.46 1.11 1droA9 LYS 83 HG3 -0.09 -0.19 0.09 -0.04 1.46 1.23 1droA9 LYS 83 HD2 -0.04 0.05 0.04 -0.04 1.69 1.69 1droA9 LYS 83 HD3 -0.86 0.03 0.01 -0.04 1.68 0.82 1droA9 LYS 83 HE2 -1.39 0.03 -0.00 -0.04 2.99 1.58 1droA9 LYS 83 HE3 -0.94 0.03 -0.01 -0.04 2.99 2.03 1droA9 LYS 84 H -0.28 0.02 -0.32 -0.55 8.42 7.29 1droA9 LYS 84 HA -0.34 0.15 0.53 -0.75 4.32 3.90 1droA9 LYS 84 HB2 -1.60 -0.06 -0.04 -0.04 1.87 0.13 1droA9 LYS 84 HB3 -0.70 0.06 -0.09 -0.04 1.79 1.02 1droA9 LYS 84 HG2 -0.54 0.05 0.09 -0.04 1.46 1.02 1droA9 LYS 84 HG3 -1.07 0.02 -0.00 -0.04 1.46 0.37 1droA9 LYS 84 HD2 -0.41 -0.01 0.02 -0.04 1.69 1.25 1droA9 LYS 84 HD3 -0.17 0.03 0.06 -0.04 1.68 1.56 1droA9 LYS 84 HE2 -0.10 0.01 -0.01 -0.04 2.99 2.85 1droA9 LYS 84 HE3 -0.25 -0.01 -0.03 -0.04 2.99 2.67 1droA9 HIS 85 H 0.09 -0.01 -1.03 -0.55 8.41 6.91 1droA9 HIS 85 HA -0.04 0.21 0.75 -0.75 4.63 4.79 1droA9 HIS 85 HB2 -0.05 0.02 0.02 -0.04 3.26 3.21 1droA9 HIS 85 HB3 0.00 -0.03 0.12 -0.04 3.20 3.25 1droA9 HIS 85 HD2 -0.02 -0.01 -0.01 -0.04 6.97 6.88 1droA9 HIS 85 HE1 -0.10 -0.00 -0.04 -0.04 7.75 7.57 1droA9 VAL 86 H 0.02 0.16 -0.57 -0.55 8.24 7.29 1droA9 VAL 86 HA 0.07 0.39 1.03 -0.75 4.13 4.86 1droA9 VAL 86 HB 0.10 0.02 -0.04 -0.04 2.12 2.15 1droA9 VAL 86 HG13 0.30 -0.05 -0.07 -0.04 0.97 1.10 1droA9 VAL 86 HG23 0.45 -0.06 -0.15 -0.04 0.95 1.15 1droA9 LEU 87 H 0.07 0.20 0.36 -0.55 8.37 8.46 1droA9 LEU 87 HA 0.07 0.09 0.84 -0.75 4.35 4.60 1droA9 LEU 87 HB2 0.08 0.03 0.01 -0.04 1.64 1.72 1droA9 LEU 87 HB3 0.08 0.10 0.04 -0.04 1.64 1.82 1droA9 LEU 87 HG -0.01 -0.07 0.12 -0.04 1.64 1.64 1droA9 LEU 87 HD13 0.24 0.01 0.04 -0.04 0.93 1.18 1droA9 LEU 87 HD23 0.08 -0.11 -0.26 -0.04 0.89 0.56 1droA9 ARG 88 H 0.05 0.64 0.38 -0.55 8.46 8.98 1droA9 ARG 88 HA 0.02 0.41 0.90 -0.75 4.34 4.91 1droA9 ARG 88 HB2 -0.06 -0.06 -0.47 -0.04 1.90 1.26 1droA9 ARG 88 HB3 -0.01 -0.14 -0.50 -0.04 1.80 1.11 1droA9 ARG 88 HG2 0.03 0.08 -0.30 -0.04 1.67 1.44 1droA9 ARG 88 HG3 0.00 -0.01 -0.54 -0.04 1.67 1.08 1droA9 ARG 88 HD2 -0.05 0.01 -0.27 -0.04 3.22 2.87 1droA9 ARG 88 HD3 0.03 -0.08 -0.27 -0.04 3.22 2.85 1droA9 VAL 89 H 0.10 0.41 0.20 -0.55 8.24 8.40 1droA9 VAL 89 HA 0.07 0.15 1.09 -0.75 4.13 4.68 1droA9 VAL 89 HB 0.07 0.05 0.12 -0.04 2.12 2.31 1droA9 VAL 89 HG13 0.09 -0.00 0.16 -0.04 0.97 1.17 1droA9 VAL 89 HG23 0.08 -0.01 -0.10 -0.04 0.95 0.89 1droA9 LYS 90 H 0.05 0.18 -0.25 -0.55 8.42 7.85 1droA9 LYS 90 HA 0.02 0.07 0.42 -0.75 4.32 4.06 1droA9 LYS 90 HB2 0.01 0.13 -0.00 -0.04 1.87 1.97 1droA9 LYS 90 HB3 0.02 -0.01 -0.11 -0.04 1.79 1.64 1droA9 LYS 90 HG2 0.03 -0.04 -0.27 -0.04 1.46 1.14 1droA9 LYS 90 HG3 0.03 -0.06 -0.19 -0.04 1.46 1.20 1droA9 LYS 90 HD2 0.02 -0.01 -0.13 -0.04 1.69 1.53 1droA9 LYS 90 HD3 0.02 0.04 -0.10 -0.04 1.68 1.60 1droA9 LYS 90 HE2 0.02 0.08 -0.13 -0.04 2.99 2.92 1droA9 LYS 90 HE3 0.01 0.01 -0.07 -0.04 2.99 2.91 1droA9 LEU 91 H 0.00 0.38 0.16 -0.55 8.37 8.37 1droA9 LEU 91 HA 0.05 0.17 0.86 -0.75 4.35 4.68 1droA9 LEU 91 HB2 -0.03 0.29 -0.07 -0.04 1.64 1.78 1droA9 LEU 91 HB3 0.01 -0.28 0.02 -0.04 1.64 1.35 1droA9 LEU 91 HG 0.28 0.09 -0.21 -0.04 1.64 1.76 1droA9 LEU 91 HD13 0.07 -0.01 -0.07 -0.04 0.93 0.87 1droA9 LEU 91 HD23 0.09 0.02 0.09 -0.04 0.89 1.04 1droA9 ALA 92 H 0.03 0.17 0.12 -0.55 8.40 8.17 1droA9 ALA 92 HA 0.01 0.20 0.64 -0.75 4.34 4.44 1droA9 ALA 92 HB3 0.02 0.03 0.06 -0.04 1.41 1.47 1droA9 ASN 93 H 0.01 0.01 -0.03 -0.55 8.53 7.98 1droA9 ASN 93 HA 0.01 0.13 0.34 -0.75 4.76 4.48 1droA9 ASN 93 HB2 0.01 0.07 0.08 -0.04 2.88 3.00 1droA9 ASN 93 HB3 0.02 -0.02 0.10 -0.04 2.79 2.84 1droA9 ASN 93 HD21 -0.05 0.04 -0.10 -0.04 7.03 6.88 1droA9 ASN 93 HD22 -0.01 0.09 -0.15 -0.04 7.74 7.63 1droA9 GLY 94 H -0.01 0.00 -0.60 -0.55 8.43 7.27 1droA9 GLY 94 HA2 -0.01 0.08 0.17 -0.51 4.01 3.74 1droA9 GLY 94 HA3 -0.01 0.20 0.77 -0.51 4.01 4.46 1droA9 ALA 95 H -0.05 0.03 -0.18 -0.55 8.40 7.66 1droA9 ALA 95 HA -0.01 0.14 0.33 -0.75 4.34 4.04 1droA9 ALA 95 HB3 -0.21 -0.00 0.16 -0.04 1.41 1.32 1droA9 LEU 96 H -0.42 0.11 0.08 -0.55 8.37 7.60 1droA9 LEU 96 HA -0.26 0.25 0.66 -0.75 4.35 4.24 1droA9 LEU 96 HB2 -0.24 -0.06 -0.24 -0.04 1.64 1.07 1droA9 LEU 96 HB3 -0.10 0.03 -0.18 -0.04 1.64 1.35 1droA9 LEU 96 HG -0.05 0.21 -0.55 -0.04 1.64 1.20 1droA9 LEU 96 HD13 -0.10 -0.03 -0.09 -0.04 0.93 0.67 1droA9 LEU 96 HD23 -0.00 -0.00 -0.18 -0.04 0.89 0.67 1droA9 PHE 97 H -0.02 0.33 -0.01 -0.55 8.34 8.08 1droA9 PHE 97 HA -0.19 0.27 0.72 -0.75 4.62 4.65 1droA9 PHE 97 HB2 -0.04 0.02 0.29 -0.04 3.15 3.38 1droA9 PHE 97 HB3 0.00 0.06 0.17 -0.04 3.06 3.25 1droA9 PHE 97 HD2 0.12 0.19 0.02 -0.04 7.28 7.56 1droA9 PHE 97 HE2 -0.28 0.00 -0.12 -0.04 7.38 6.94 1droA9 PHE 97 HZ -0.90 -0.01 -0.11 -0.04 7.32 6.26 1droA9 LEU 98 H -0.37 0.11 -0.10 -0.55 8.37 7.47 1droA9 LEU 98 HA -0.10 0.23 0.64 -0.75 4.35 4.36 1droA9 LEU 98 HB2 -0.74 -0.06 0.04 -0.04 1.64 0.83 1droA9 LEU 98 HB3 -0.08 -0.01 0.03 -0.04 1.64 1.54 1droA9 LEU 98 HG -0.91 0.03 -0.09 -0.04 1.64 0.63 1droA9 LEU 98 HD13 0.06 0.00 -0.16 -0.04 0.93 0.79 1droA9 LEU 98 HD23 -0.32 0.00 -0.32 -0.04 0.89 0.21 1droA9 LEU 99 H -0.03 0.30 0.39 -0.55 8.37 8.48 1droA9 LEU 99 HA -0.36 0.07 0.76 -0.75 4.35 4.07 1droA9 LEU 99 HB2 -0.42 -0.06 0.10 -0.04 1.64 1.22 1droA9 LEU 99 HB3 -1.32 -0.03 0.06 -0.04 1.64 0.31 1droA9 LEU 99 HG -0.11 0.04 -0.09 -0.04 1.64 1.44 1droA9 LEU 99 HD13 -0.13 -0.02 -0.13 -0.04 0.93 0.61 1droA9 LEU 99 HD23 -0.19 -0.16 -0.69 -0.04 0.89 -0.19 1droA9 GLN 100 H -0.11 0.24 -0.19 -0.55 8.47 7.86 1droA9 GLN 100 HA -0.02 0.37 0.93 -0.75 4.36 4.88 1droA9 GLN 100 HB2 0.06 0.17 0.09 -0.04 2.15 2.43 1droA9 GLN 100 HB3 -0.09 -0.21 0.32 -0.04 2.02 2.00 1droA9 GLN 100 HG2 -0.22 -0.06 0.07 -0.04 2.40 2.14 1droA9 GLN 100 HG3 -0.11 0.14 -0.01 -0.04 2.39 2.38 1droA9 GLN 100 HE21 -1.65 -0.06 -0.00 -0.04 6.97 5.22 1droA9 GLN 100 HE22 -0.89 0.03 0.01 -0.04 7.69 6.81 1droA9 ALA 101 H -0.14 0.28 -0.34 -0.55 8.40 7.66 1droA9 ALA 101 HA -0.03 0.07 0.67 -0.75 4.34 4.29 1droA9 ALA 101 HB3 0.32 0.03 -0.06 -0.04 1.41 1.66 1droA9 HIS 102 H 0.02 0.28 0.20 -0.55 8.41 8.36 1droA9 HIS 102 HA -0.04 0.16 0.51 -0.75 4.63 4.50 1droA9 HIS 102 HB2 -0.12 0.07 0.11 -0.04 3.26 3.28 1droA9 HIS 102 HB3 -0.11 0.03 0.17 -0.04 3.20 3.25 1droA9 HIS 102 HD2 -0.08 0.01 0.10 -0.04 6.97 6.96 1droA9 HIS 102 HE1 -0.20 0.01 0.02 -0.04 7.75 7.54 1droA9 ASP 103 H -0.01 0.15 -0.65 -0.55 8.40 7.34 1droA9 ASP 103 HA -0.11 0.32 0.92 -0.75 4.63 5.00 1droA9 ASP 103 HB2 -0.02 -0.07 0.07 -0.04 2.71 2.65 1droA9 ASP 103 HB3 -0.02 -0.12 0.06 -0.04 2.70 2.57 1droA9 ASP 104 H -0.04 0.15 -0.04 -0.55 8.40 7.92 1droA9 ASP 104 HA -0.01 0.07 0.36 -0.75 4.63 4.30 1droA9 ASP 104 HB2 -0.04 0.13 0.37 -0.04 2.71 3.12 1droA9 ASP 104 HB3 -0.03 -0.00 0.10 -0.04 2.70 2.73 1droA9 THR 105 H -0.01 0.33 -0.76 -0.55 8.28 7.30 1droA9 THR 105 HA 0.02 0.18 0.65 -0.75 4.39 4.48 1droA9 THR 105 HB 0.01 -0.07 0.05 -0.04 4.32 4.27 1droA9 THR 105 HG23 0.02 0.03 -0.03 -0.04 1.22 1.20 1droA9 GLU 106 H 0.03 0.09 -0.09 -0.55 8.60 8.09 1droA9 GLU 106 HA 0.04 0.12 0.30 -0.75 4.29 4.00 1droA9 GLU 106 HB2 0.07 -0.22 0.02 -0.04 2.09 1.92 1droA9 GLU 106 HB3 0.31 0.10 -0.12 -0.04 1.99 2.23 1droA9 GLU 106 HG2 -0.03 0.07 -0.01 -0.04 2.34 2.33 1droA9 GLU 106 HG3 0.13 -0.05 -0.06 -0.04 2.34 2.32 1droA9 MET 107 H 0.11 -0.04 -0.68 -0.55 8.47 7.31 1droA9 MET 107 HA 0.19 0.06 0.21 -0.75 4.52 4.22 1droA9 MET 107 HB2 0.09 0.07 0.10 -0.04 2.15 2.36 1droA9 MET 107 HB3 0.07 0.11 0.11 -0.04 2.03 2.28 1droA9 MET 107 HG2 0.08 0.01 -0.38 -0.04 2.63 2.29 1droA9 MET 107 HG3 0.06 0.05 -0.16 -0.04 2.56 2.47 1droA9 MET 107 HE3 0.01 0.01 -0.04 -0.04 2.10 2.03 1droA9 SER 108 H 0.09 0.26 -0.09 -0.55 8.46 8.17 1droA9 SER 108 HA 0.10 0.08 0.56 -0.75 4.49 4.48 1droA9 SER 108 HB2 0.05 0.08 0.18 -0.04 3.95 4.22 1droA9 SER 108 HB3 0.05 0.03 0.01 -0.04 3.93 3.98 1droA9 GLN 109 H 0.10 0.51 -0.04 -0.55 8.47 8.49 1droA9 GLN 109 HA 0.02 0.02 0.23 -0.75 4.36 3.88 1droA9 GLN 109 HB2 0.09 0.11 -0.06 -0.04 2.15 2.25 1droA9 GLN 109 HB3 0.12 -0.01 -0.10 -0.04 2.02 1.99 1droA9 GLN 109 HG2 0.03 -0.01 -0.07 -0.04 2.40 2.31 1droA9 GLN 109 HG3 -0.03 0.03 0.01 -0.04 2.39 2.35 1droA9 GLN 109 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 1droA9 GLN 109 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 1droA9 TRP 110 H 0.33 0.51 -0.72 -0.55 7.97 7.54 1droA9 TRP 110 HA 0.28 0.03 0.67 -0.75 4.62 4.85 1droA9 TRP 110 HB2 0.08 0.31 0.15 -0.04 3.23 3.72 1droA9 TRP 110 HB3 0.09 -0.03 -0.05 -0.04 3.23 3.19 1droA9 TRP 110 HD1 -0.03 -0.07 -0.17 -0.04 7.22 6.91 1droA9 TRP 110 HE1 -0.15 -0.10 -0.11 -0.04 10.20 9.80 1droA9 TRP 110 HE3 0.13 -0.02 0.03 -0.04 7.59 7.69 1droA9 TRP 110 HZ2 -0.05 -0.11 -0.02 -0.04 7.44 7.21 1droA9 TRP 110 HZ3 0.12 0.21 0.08 -0.04 7.13 7.50 1droA9 TRP 110 HH2 0.09 0.23 -0.02 -0.04 7.19 7.45 1droA9 VAL 111 H 0.31 0.49 0.10 -0.55 8.24 8.59 1droA9 VAL 111 HA 0.18 -0.01 0.37 -0.75 4.13 3.92 1droA9 VAL 111 HB 0.14 0.17 0.23 -0.04 2.12 2.63 1droA9 VAL 111 HG13 0.08 0.00 -0.08 -0.04 0.97 0.93 1droA9 VAL 111 HG23 0.09 -0.02 0.03 -0.04 0.95 1.00 1droA9 THR 112 H 0.12 0.64 -0.34 -0.55 8.28 8.15 1droA9 THR 112 HA 0.05 0.07 0.52 -0.75 4.39 4.28 1droA9 THR 112 HB -0.01 0.05 -0.12 -0.04 4.32 4.20 1droA9 THR 112 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.13 1droA9 SER 113 H 0.05 0.35 -0.27 -0.55 8.46 8.05 1droA9 SER 113 HA -0.03 0.12 0.58 -0.75 4.49 4.41 1droA9 SER 113 HB2 -0.18 0.25 0.22 -0.04 3.95 4.20 1droA9 SER 113 HB3 0.06 -0.11 0.01 -0.04 3.93 3.84 1droA9 LEU 114 H 0.17 0.55 -0.27 -0.55 8.37 8.27 1droA9 LEU 114 HA 0.12 -0.10 0.44 -0.75 4.35 4.06 1droA9 LEU 114 HB2 0.15 0.09 0.11 -0.04 1.64 1.95 1droA9 LEU 114 HB3 0.11 -0.01 -0.09 -0.04 1.64 1.61 1droA9 LEU 114 HG 0.36 0.10 -0.23 -0.04 1.64 1.82 1droA9 LEU 114 HD13 0.09 -0.00 -0.16 -0.04 0.93 0.82 1droA9 LEU 114 HD23 0.32 -0.06 -0.08 -0.04 0.89 1.03 1droA9 LYS 115 H 0.08 0.42 -0.24 -0.55 8.42 8.12 1droA9 LYS 115 HA 0.04 0.01 0.30 -0.75 4.32 3.92 1droA9 LYS 115 HB2 0.05 0.01 0.11 -0.04 1.87 2.00 1droA9 LYS 115 HB3 0.04 0.04 0.14 -0.04 1.79 1.96 1droA9 LYS 115 HG2 0.02 -0.04 -0.07 -0.04 1.46 1.33 1droA9 LYS 115 HG3 0.03 0.08 -0.05 -0.04 1.46 1.47 1droA9 LYS 115 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.64 1droA9 LYS 115 HD3 0.03 -0.05 -0.03 -0.04 1.68 1.59 1droA9 LYS 115 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1droA9 LYS 115 HE3 0.02 0.08 0.00 -0.04 2.99 3.05 1droA9 ALA 116 H 0.03 0.23 -0.54 -0.55 8.40 7.57 1droA9 ALA 116 HA 0.01 0.07 0.46 -0.75 4.34 4.12 1droA9 ALA 116 HB3 -0.00 -0.00 0.02 -0.04 1.41 1.39 1droA9 GLN 117 H 0.03 0.13 -0.38 -0.55 8.47 7.71 1droA9 GLN 117 HA 0.01 0.08 0.59 -0.75 4.36 4.29 1droA9 GLN 117 HB2 0.04 0.10 0.13 -0.04 2.15 2.38 1droA9 GLN 117 HB3 0.02 -0.26 -0.48 -0.04 2.02 1.25 1droA9 GLN 117 HG2 0.03 -0.25 -0.08 -0.04 2.40 2.06 1droA9 GLN 117 HG3 0.01 0.00 -0.10 -0.04 2.39 2.26 1droA9 GLN 117 HE21 -0.00 0.08 -0.24 -0.04 6.97 6.76 1droA9 GLN 117 HE22 0.00 0.02 -0.13 -0.04 7.69 7.54 1droA9 SER 118 H 0.03 0.30 0.11 -0.55 8.46 8.35 1droA9 SER 118 HA 0.01 0.20 0.44 -0.75 4.49 4.39 1droA9 SER 118 HB2 0.04 -0.01 0.04 -0.04 3.95 3.99 1droA9 SER 118 HB3 0.03 -0.11 -0.19 -0.04 3.93 3.63 1droA9 ASP 119 H 0.02 0.43 0.05 -0.55 8.40 8.34 1droA9 ASP 119 HA 0.02 0.05 0.62 -0.75 4.63 4.56 1droA9 ASP 119 HB2 0.01 0.06 0.04 -0.04 2.71 2.78 1droA9 ASP 119 HB3 0.01 0.21 0.24 -0.04 2.70 3.12 1droA9 SER 120 H 0.02 0.20 0.09 -0.55 8.46 8.22 1droA9 SER 120 HA 0.02 0.16 0.91 -0.75 4.49 4.82 1droA9 SER 120 HB2 0.03 -0.11 0.04 -0.04 3.95 3.86 1droA9 SER 120 HB3 0.02 0.05 0.10 -0.04 3.93 4.06 1droA9 THR 121 H 0.02 0.06 0.12 -0.55 8.28 7.93 1droA9 THR 121 HA 0.01 -0.10 0.39 -0.75 4.39 3.95 1droA9 THR 121 HB 0.01 -0.09 0.09 -0.04 4.32 4.29 1droA9 THR 121 HG23 0.01 -0.00 -0.32 -0.04 1.22 0.88 1droA9 ALA 122 H 0.01 0.04 0.04 -0.55 8.40 7.95 1droA9 ALA 122 HA 0.01 0.28 0.41 -0.75 4.34 4.29 1droA9 ALA 122 HB3 0.01 0.01 0.04 -0.04 1.41 1.42