============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 14 0.900 4.698 13.206 -9.422 -99.200 -91.000 TYR 23 0.840 3.476 6.313 -2.440 -99.200 -91.000 TRP 26 1.040 5.576 0.280 -6.027 -99.200 -91.000 TRP6 26 1.020 4.991 -0.691 -3.958 -99.200 -91.000 HIS 29 0.900 4.350 -4.664 -11.356 -99.200 -91.000 TYR 30 0.840 4.781 -4.796 -6.457 -99.200 -91.000 HIS 36 0.900 -6.857 -7.834 -6.918 -99.200 -91.000 PHE 88 1.000 4.708 -9.193 5.750 -99.200 -91.000 PHE 116 1.000 0.542 1.389 -0.912 -99.200 -91.000 PHE 117 1.000 8.492 8.698 1.628 -99.200 -91.000 TYR 122 0.840 10.811 -6.102 1.323 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yrnA9 GLY 1 HA2 -0.00 -0.07 0.18 -0.51 4.01 3.60 2yrnA9 GLY 1 HA3 -0.00 -0.06 0.09 -0.51 4.01 3.53 2yrnA9 SER 2 H -0.00 0.04 0.08 -0.55 8.46 8.03 2yrnA9 SER 2 HA -0.00 0.15 0.44 -0.75 4.49 4.32 2yrnA9 SER 2 HB2 -0.00 -0.01 0.15 -0.04 3.95 4.05 2yrnA9 SER 2 HB3 -0.00 -0.20 0.16 -0.04 3.93 3.85 2yrnA9 SER 3 H -0.00 -0.00 0.01 -0.55 8.46 7.92 2yrnA9 SER 3 HA -0.00 -0.04 0.27 -0.75 4.49 3.96 2yrnA9 SER 3 HB2 0.00 -0.00 -0.30 -0.04 3.95 3.61 2yrnA9 SER 3 HB3 0.00 0.24 0.10 -0.04 3.93 4.23 2yrnA9 GLY 4 H -0.00 -0.02 -0.11 -0.55 8.43 7.75 2yrnA9 GLY 4 HA2 -0.00 -0.01 0.25 -0.51 4.01 3.74 2yrnA9 GLY 4 HA3 -0.00 0.13 0.70 -0.51 4.01 4.34 2yrnA9 SER 5 H 0.00 0.17 0.05 -0.55 8.46 8.13 2yrnA9 SER 5 HA -0.00 0.11 0.44 -0.75 4.49 4.29 2yrnA9 SER 5 HB2 -0.00 0.02 -0.05 -0.04 3.95 3.88 2yrnA9 SER 5 HB3 -0.00 0.15 -0.22 -0.04 3.93 3.81 2yrnA9 SER 6 H 0.00 0.22 0.03 -0.55 8.46 8.17 2yrnA9 SER 6 HA 0.01 0.10 0.67 -0.75 4.49 4.51 2yrnA9 SER 6 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 2yrnA9 SER 6 HB3 0.01 0.02 0.20 -0.04 3.93 4.13 2yrnA9 GLY 7 H 0.01 0.33 0.17 -0.55 8.43 8.40 2yrnA9 GLY 7 HA2 0.01 0.18 0.92 -0.51 4.01 4.60 2yrnA9 GLY 7 HA3 0.00 0.06 0.17 -0.51 4.01 3.73 2yrnA9 LYS 8 H 0.01 0.16 0.08 -0.55 8.42 8.12 2yrnA9 LYS 8 HA 0.03 -0.01 0.37 -0.75 4.32 3.96 2yrnA9 LYS 8 HB2 0.01 0.01 0.16 -0.04 1.87 2.01 2yrnA9 LYS 8 HB3 0.02 0.04 -0.04 -0.04 1.79 1.77 2yrnA9 LYS 8 HG2 0.05 0.01 0.01 -0.04 1.46 1.49 2yrnA9 LYS 8 HG3 0.02 -0.01 0.06 -0.04 1.46 1.48 2yrnA9 LYS 8 HD2 -0.02 0.01 0.01 -0.04 1.69 1.64 2yrnA9 LYS 8 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 2yrnA9 LYS 8 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 2yrnA9 LYS 8 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 2yrnA9 ARG 9 H 0.02 0.11 0.32 -0.55 8.46 8.35 2yrnA9 ARG 9 HA 0.01 0.15 0.71 -0.75 4.34 4.44 2yrnA9 ARG 9 HB2 0.00 0.11 0.18 -0.04 1.90 2.15 2yrnA9 ARG 9 HB3 0.00 -0.10 0.18 -0.04 1.80 1.83 2yrnA9 ARG 9 HG2 0.00 0.02 0.04 -0.04 1.67 1.69 2yrnA9 ARG 9 HG3 0.00 -0.02 0.03 -0.04 1.67 1.63 2yrnA9 ARG 9 HD2 0.00 -0.03 -0.13 -0.04 3.22 3.02 2yrnA9 ARG 9 HD3 0.00 0.02 -0.15 -0.04 3.22 3.05 2yrnA9 LYS 10 H 0.01 0.06 0.16 -0.55 8.42 8.09 2yrnA9 LYS 10 HA 0.01 0.26 0.91 -0.75 4.32 4.74 2yrnA9 LYS 10 HB2 -0.00 -0.07 0.04 -0.04 1.87 1.80 2yrnA9 LYS 10 HB3 -0.00 0.10 0.00 -0.04 1.79 1.85 2yrnA9 LYS 10 HG2 0.00 -0.03 -0.23 -0.04 1.46 1.15 2yrnA9 LYS 10 HG3 -0.00 -0.03 -0.02 -0.04 1.46 1.37 2yrnA9 LYS 10 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.67 2yrnA9 LYS 10 HD3 0.00 0.09 0.10 -0.04 1.68 1.83 2yrnA9 LYS 10 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 2yrnA9 LYS 10 HE3 0.00 0.02 -0.04 -0.04 2.99 2.94 2yrnA9 PRO 11 HA 0.04 0.05 0.43 -0.51 4.44 4.44 2yrnA9 PRO 11 HB2 0.01 0.00 -0.00 -0.04 2.28 2.25 2yrnA9 PRO 11 HB3 0.02 0.05 0.07 -0.04 2.02 2.11 2yrnA9 PRO 11 HG2 0.00 0.01 0.15 -0.04 2.03 2.15 2yrnA9 PRO 11 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 2yrnA9 PRO 11 HD2 0.00 0.07 0.21 -0.04 3.68 3.93 2yrnA9 PRO 11 HD3 0.01 0.20 0.18 -0.04 3.65 3.99 2yrnA9 VAL 12 H 0.06 0.25 0.21 -0.55 8.24 8.22 2yrnA9 VAL 12 HA -0.02 0.07 0.67 -0.75 4.13 4.10 2yrnA9 VAL 12 HB -0.05 0.07 -0.24 -0.04 2.12 1.86 2yrnA9 VAL 12 HG13 -0.19 0.00 -0.05 -0.04 0.97 0.70 2yrnA9 VAL 12 HG23 -0.12 -0.01 0.04 -0.04 0.95 0.82 2yrnA9 ILE 13 H -0.04 0.11 0.12 -0.55 8.25 7.90 2yrnA9 ILE 13 HA 0.13 0.12 0.49 -0.75 4.18 4.16 2yrnA9 ILE 13 HB -0.01 -0.01 0.09 -0.04 1.89 1.92 2yrnA9 ILE 13 HG12 0.05 0.05 -0.01 -0.04 1.49 1.53 2yrnA9 ILE 13 HG13 0.02 0.01 0.02 -0.04 1.21 1.22 2yrnA9 ILE 13 HG23 0.04 -0.04 -0.17 -0.04 0.93 0.72 2yrnA9 ILE 13 HD13 0.02 0.01 -0.01 -0.04 0.88 0.85 2yrnA9 HIS 14 H 0.21 0.19 0.07 -0.55 8.41 8.34 2yrnA9 HIS 14 HA -0.02 0.16 0.93 -0.75 4.63 4.95 2yrnA9 HIS 14 HB2 -0.05 0.01 0.16 -0.04 3.26 3.34 2yrnA9 HIS 14 HB3 -0.05 -0.07 -0.10 -0.04 3.20 2.93 2yrnA9 HIS 14 HD2 -0.02 -0.16 0.02 -0.04 6.97 6.76 2yrnA9 HIS 14 HE1 -0.03 -0.01 -0.05 -0.04 7.75 7.62 2yrnA9 GLY 15 H 0.01 0.21 -0.00 -0.55 8.43 8.09 2yrnA9 GLY 15 HA2 0.04 0.15 0.33 -0.51 4.01 4.02 2yrnA9 GLY 15 HA3 0.02 0.03 0.36 -0.51 4.01 3.91 2yrnA9 LEU 16 H 0.03 0.20 0.17 -0.55 8.37 8.22 2yrnA9 LEU 16 HA 0.06 0.16 0.40 -0.75 4.35 4.22 2yrnA9 LEU 16 HB2 0.03 -0.04 0.16 -0.04 1.64 1.75 2yrnA9 LEU 16 HB3 0.04 0.00 0.00 -0.04 1.64 1.65 2yrnA9 LEU 16 HG 0.03 0.00 0.12 -0.04 1.64 1.75 2yrnA9 LEU 16 HD13 0.02 0.01 0.04 -0.04 0.93 0.96 2yrnA9 LEU 16 HD23 0.04 0.02 0.01 -0.04 0.89 0.92 2yrnA9 GLU 17 H 0.03 0.10 -0.13 -0.55 8.60 8.05 2yrnA9 GLU 17 HA 0.03 0.08 0.41 -0.75 4.29 4.05 2yrnA9 GLU 17 HB2 0.01 -0.02 0.02 -0.04 2.09 2.07 2yrnA9 GLU 17 HB3 0.02 0.08 0.01 -0.04 1.99 2.06 2yrnA9 GLU 17 HG2 0.02 0.08 0.03 -0.04 2.34 2.43 2yrnA9 GLU 17 HG3 0.02 -0.01 0.03 -0.04 2.34 2.34 2yrnA9 ASP 18 H 0.03 0.01 -0.60 -0.55 8.40 7.29 2yrnA9 ASP 18 HA 0.02 0.11 0.44 -0.75 4.63 4.45 2yrnA9 ASP 18 HB2 0.05 0.04 -0.18 -0.04 2.71 2.58 2yrnA9 ASP 18 HB3 0.08 0.08 -0.02 -0.04 2.70 2.79 2yrnA9 GLN 19 H 0.03 0.68 -0.17 -0.55 8.47 8.46 2yrnA9 GLN 19 HA -0.18 0.04 0.38 -0.75 4.36 3.83 2yrnA9 GLN 19 HB2 0.06 0.07 0.09 -0.04 2.15 2.33 2yrnA9 GLN 19 HB3 -0.16 -0.02 0.01 -0.04 2.02 1.81 2yrnA9 GLN 19 HG2 -0.01 0.02 0.06 -0.04 2.40 2.42 2yrnA9 GLN 19 HG3 0.05 0.09 -0.07 -0.04 2.39 2.42 2yrnA9 GLN 19 HE21 0.08 0.14 0.02 -0.04 6.97 7.17 2yrnA9 GLN 19 HE22 0.18 -0.01 -0.02 -0.04 7.69 7.80 2yrnA9 LYS 20 H 0.03 0.33 -0.42 -0.55 8.42 7.82 2yrnA9 LYS 20 HA 0.12 -0.02 0.29 -0.75 4.32 3.96 2yrnA9 LYS 20 HB2 0.07 -0.05 0.09 -0.04 1.87 1.94 2yrnA9 LYS 20 HB3 0.04 0.32 0.09 -0.04 1.79 2.20 2yrnA9 LYS 20 HG2 0.04 0.05 -0.20 -0.04 1.46 1.31 2yrnA9 LYS 20 HG3 0.06 -0.15 0.03 -0.04 1.46 1.36 2yrnA9 LYS 20 HD2 0.04 -0.02 0.04 -0.04 1.69 1.70 2yrnA9 LYS 20 HD3 0.03 0.15 0.02 -0.04 1.68 1.84 2yrnA9 LYS 20 HE2 0.03 0.21 0.12 -0.04 2.99 3.31 2yrnA9 LYS 20 HE3 0.04 -0.39 0.10 -0.04 2.99 2.69 2yrnA9 ARG 21 H -0.00 0.40 -0.49 -0.55 8.46 7.81 2yrnA9 ARG 21 HA 0.01 0.06 0.58 -0.75 4.34 4.24 2yrnA9 ARG 21 HB2 0.01 -0.01 0.13 -0.04 1.90 2.00 2yrnA9 ARG 21 HB3 0.02 0.08 0.10 -0.04 1.80 1.96 2yrnA9 ARG 21 HG2 0.02 0.01 -0.05 -0.04 1.67 1.61 2yrnA9 ARG 21 HG3 0.02 -0.01 0.09 -0.04 1.67 1.72 2yrnA9 ARG 21 HD2 0.01 0.02 0.02 -0.04 3.22 3.23 2yrnA9 ARG 21 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 2yrnA9 ILE 22 H -0.08 0.32 0.02 -0.55 8.25 7.95 2yrnA9 ILE 22 HA -0.06 0.05 0.38 -0.75 4.18 3.80 2yrnA9 ILE 22 HB -0.49 0.06 0.20 -0.04 1.89 1.62 2yrnA9 ILE 22 HG12 -0.16 0.01 0.02 -0.04 1.49 1.32 2yrnA9 ILE 22 HG13 -0.05 0.07 0.03 -0.04 1.21 1.23 2yrnA9 ILE 22 HG23 -0.28 0.00 -0.11 -0.04 0.93 0.50 2yrnA9 ILE 22 HD13 -0.49 -0.01 -0.03 -0.04 0.88 0.31 2yrnA9 TYR 23 H -0.27 0.55 -0.15 -0.55 8.29 7.88 2yrnA9 TYR 23 HA 0.02 0.09 0.45 -0.75 4.56 4.36 2yrnA9 TYR 23 HB2 -0.22 0.01 0.03 -0.04 3.06 2.84 2yrnA9 TYR 23 HB3 -0.60 -0.03 -0.04 -0.04 2.98 2.27 2yrnA9 TYR 23 HD2 -0.10 -0.04 -0.11 -0.04 7.15 6.85 2yrnA9 TYR 23 HE2 -0.08 -0.01 -0.10 -0.04 6.85 6.62 2yrnA9 THR 24 H 0.01 0.37 -0.20 -0.55 8.28 7.91 2yrnA9 THR 24 HA -0.05 -0.08 0.34 -0.75 4.39 3.84 2yrnA9 THR 24 HB 0.02 0.16 0.26 -0.04 4.32 4.72 2yrnA9 THR 24 HG23 0.03 -0.02 -0.05 -0.04 1.22 1.14 2yrnA9 ASP 25 H 0.06 0.52 -0.26 -0.55 8.40 8.18 2yrnA9 ASP 25 HA 0.06 0.02 0.49 -0.75 4.63 4.45 2yrnA9 ASP 25 HB2 0.05 -0.00 0.12 -0.04 2.71 2.83 2yrnA9 ASP 25 HB3 0.08 0.13 0.12 -0.04 2.70 2.99 2yrnA9 TRP 26 H 0.29 0.35 -0.12 -0.55 7.97 7.94 2yrnA9 TRP 26 HA 0.12 0.02 0.41 -0.75 4.62 4.42 2yrnA9 TRP 26 HB2 0.13 0.04 0.17 -0.04 3.23 3.52 2yrnA9 TRP 26 HB3 0.16 0.06 0.25 -0.04 3.23 3.65 2yrnA9 TRP 26 HD1 0.16 -0.01 0.04 -0.04 7.22 7.37 2yrnA9 TRP 26 HE1 0.29 0.03 -0.01 -0.04 10.20 10.47 2yrnA9 TRP 26 HE3 0.30 -0.01 -0.09 -0.04 7.59 7.75 2yrnA9 TRP 26 HZ2 0.14 0.08 -0.02 -0.04 7.44 7.60 2yrnA9 TRP 26 HZ3 0.36 -0.06 -0.08 -0.04 7.13 7.30 2yrnA9 TRP 26 HH2 -0.06 0.02 -0.17 -0.04 7.19 6.94 2yrnA9 ALA 27 H 0.31 0.64 -0.14 -0.55 8.40 8.66 2yrnA9 ALA 27 HA -0.04 0.07 0.49 -0.75 4.34 4.11 2yrnA9 ALA 27 HB3 0.23 0.01 0.01 -0.04 1.41 1.61 2yrnA9 ASN 28 H 0.08 0.59 0.01 -0.55 8.53 8.66 2yrnA9 ASN 28 HA 0.05 -0.03 0.41 -0.75 4.76 4.44 2yrnA9 ASN 28 HB2 0.05 0.13 0.29 -0.04 2.88 3.31 2yrnA9 ASN 28 HB3 0.04 -0.00 0.06 -0.04 2.79 2.85 2yrnA9 ASN 28 HD21 0.05 -0.01 -0.26 -0.04 7.03 6.77 2yrnA9 ASN 28 HD22 0.04 0.07 0.08 -0.04 7.74 7.89 2yrnA9 HIS 29 H 0.03 0.52 -0.40 -0.55 8.41 8.02 2yrnA9 HIS 29 HA -0.12 -0.01 0.40 -0.75 4.63 4.15 2yrnA9 HIS 29 HB2 -0.17 -0.04 0.10 -0.04 3.26 3.11 2yrnA9 HIS 29 HB3 -0.36 0.27 0.15 -0.04 3.20 3.21 2yrnA9 HIS 29 HD2 -0.86 0.03 -0.00 -0.04 6.97 6.10 2yrnA9 HIS 29 HE1 -0.19 -0.01 -0.03 -0.04 7.75 7.47 2yrnA9 TYR 30 H -0.24 0.40 -0.21 -0.55 8.29 7.68 2yrnA9 TYR 30 HA -0.54 0.05 0.48 -0.75 4.56 3.80 2yrnA9 TYR 30 HB2 -0.34 0.11 0.18 -0.04 3.06 2.97 2yrnA9 TYR 30 HB3 -0.29 -0.04 0.13 -0.04 2.98 2.74 2yrnA9 TYR 30 HD2 -0.59 0.04 0.10 -0.04 7.15 6.67 2yrnA9 TYR 30 HE2 -1.39 0.01 -0.01 -0.04 6.85 5.42 2yrnA9 LEU 31 H -0.04 0.31 -0.36 -0.55 8.37 7.74 2yrnA9 LEU 31 HA -0.05 0.11 0.50 -0.75 4.35 4.15 2yrnA9 LEU 31 HB2 0.06 0.05 0.23 -0.04 1.64 1.94 2yrnA9 LEU 31 HB3 0.21 0.17 -0.01 -0.04 1.64 1.97 2yrnA9 LEU 31 HG -0.05 -0.02 -0.16 -0.04 1.64 1.38 2yrnA9 LEU 31 HD13 0.06 -0.04 -0.12 -0.04 0.93 0.80 2yrnA9 LEU 31 HD23 -0.53 0.01 -0.15 -0.04 0.89 0.18 2yrnA9 ALA 32 H 0.02 0.69 0.13 -0.55 8.40 8.70 2yrnA9 ALA 32 HA 0.05 -0.00 0.31 -0.75 4.34 3.94 2yrnA9 ALA 32 HB3 0.03 0.01 0.07 -0.04 1.41 1.47 2yrnA9 LYS 33 H -0.05 0.41 -0.31 -0.55 8.42 7.92 2yrnA9 LYS 33 HA -0.00 -0.01 0.39 -0.75 4.32 3.95 2yrnA9 LYS 33 HB2 -0.04 -0.07 0.07 -0.04 1.87 1.79 2yrnA9 LYS 33 HB3 -0.15 0.25 0.17 -0.04 1.79 2.02 2yrnA9 LYS 33 HG2 -0.10 0.16 -0.02 -0.04 1.46 1.46 2yrnA9 LYS 33 HG3 -0.06 -0.05 -0.28 -0.04 1.46 1.03 2yrnA9 LYS 33 HD2 -0.62 0.02 -0.01 -0.04 1.69 1.03 2yrnA9 LYS 33 HD3 -0.11 0.00 0.04 -0.04 1.68 1.57 2yrnA9 LYS 33 HE2 -0.04 -0.01 -0.06 -0.04 2.99 2.85 2yrnA9 LYS 33 HE3 -0.07 -0.05 -0.03 -0.04 2.99 2.80 2yrnA9 SER 34 H -0.03 0.29 -0.51 -0.55 8.46 7.67 2yrnA9 SER 34 HA -0.00 0.07 0.57 -0.75 4.49 4.37 2yrnA9 SER 34 HB2 -0.02 0.17 0.17 -0.04 3.95 4.22 2yrnA9 SER 34 HB3 -0.01 -0.08 0.18 -0.04 3.93 3.98 2yrnA9 GLY 35 H 0.02 0.35 -0.93 -0.55 8.43 7.32 2yrnA9 GLY 35 HA2 0.02 0.01 0.29 -0.51 4.01 3.83 2yrnA9 GLY 35 HA3 0.02 -0.06 0.33 -0.51 4.01 3.80 2yrnA9 HIS 36 H 0.08 0.24 -0.18 -0.55 8.41 8.00 2yrnA9 HIS 36 HA -0.01 0.09 0.87 -0.75 4.63 4.82 2yrnA9 HIS 36 HB2 -0.01 0.11 -0.17 -0.04 3.26 3.15 2yrnA9 HIS 36 HB3 -0.01 -0.08 -0.19 -0.04 3.20 2.89 2yrnA9 HIS 36 HD2 -0.01 0.06 -0.02 -0.04 6.97 6.96 2yrnA9 HIS 36 HE1 0.01 -0.13 -0.23 -0.04 7.75 7.36 2yrnA9 LYS 37 H -0.10 0.16 -0.11 -0.55 8.42 7.82 2yrnA9 LYS 37 HA -0.06 0.03 0.28 -0.75 4.32 3.81 2yrnA9 LYS 37 HB2 -0.14 -0.14 0.14 -0.04 1.87 1.69 2yrnA9 LYS 37 HB3 -0.08 0.00 0.01 -0.04 1.79 1.69 2yrnA9 LYS 37 HG2 -0.04 0.03 0.03 -0.04 1.46 1.43 2yrnA9 LYS 37 HG3 -0.06 0.04 0.05 -0.04 1.46 1.45 2yrnA9 LYS 37 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.59 2yrnA9 LYS 37 HD3 -0.04 0.00 -0.00 -0.04 1.68 1.60 2yrnA9 LYS 37 HE2 -0.02 0.03 0.00 -0.04 2.99 2.96 2yrnA9 LYS 37 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91 2yrnA9 ARG 38 H -0.31 -0.02 -0.09 -0.55 8.46 7.48 2yrnA9 ARG 38 HA -0.09 -0.05 0.32 -0.75 4.34 3.77 2yrnA9 ARG 38 HB2 -0.15 -0.04 0.09 -0.04 1.90 1.75 2yrnA9 ARG 38 HB3 -0.41 0.01 -0.05 -0.04 1.80 1.31 2yrnA9 ARG 38 HG2 0.03 0.21 0.02 -0.04 1.67 1.89 2yrnA9 ARG 38 HG3 -0.02 -0.05 0.08 -0.04 1.67 1.63 2yrnA9 ARG 38 HD2 0.15 -0.00 -0.08 -0.04 3.22 3.25 2yrnA9 ARG 38 HD3 0.06 -0.05 0.00 -0.04 3.22 3.19 2yrnA9 LEU 39 H 0.00 0.02 0.17 -0.55 8.37 8.02 2yrnA9 LEU 39 HA 0.12 0.28 0.85 -0.75 4.35 4.85 2yrnA9 LEU 39 HB2 0.02 -0.06 0.01 -0.04 1.64 1.57 2yrnA9 LEU 39 HB3 0.04 -0.11 0.14 -0.04 1.64 1.67 2yrnA9 LEU 39 HG 0.02 0.34 -0.22 -0.04 1.64 1.73 2yrnA9 LEU 39 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 2yrnA9 LEU 39 HD23 0.06 -0.02 0.09 -0.04 0.89 0.99 2yrnA9 ILE 40 H 0.06 0.24 0.12 -0.55 8.25 8.13 2yrnA9 ILE 40 HA 0.06 0.07 0.83 -0.75 4.18 4.39 2yrnA9 ILE 40 HB 0.05 0.11 0.14 -0.04 1.89 2.15 2yrnA9 ILE 40 HG12 0.08 -0.05 -0.14 -0.04 1.49 1.34 2yrnA9 ILE 40 HG13 0.08 0.03 -0.21 -0.04 1.21 1.08 2yrnA9 ILE 40 HG23 0.04 -0.05 -0.28 -0.04 0.93 0.61 2yrnA9 ILE 40 HD13 0.09 0.02 -0.11 -0.04 0.88 0.84 2yrnA9 ARG 41 H 0.04 0.10 0.10 -0.55 8.46 8.15 2yrnA9 ARG 41 HA 0.03 0.26 0.73 -0.75 4.34 4.60 2yrnA9 ARG 41 HB2 0.03 -0.11 0.17 -0.04 1.90 1.95 2yrnA9 ARG 41 HB3 0.02 0.04 0.01 -0.04 1.80 1.82 2yrnA9 ARG 41 HG2 0.02 0.03 -0.01 -0.04 1.67 1.66 2yrnA9 ARG 41 HG3 0.02 0.08 -0.09 -0.04 1.67 1.64 2yrnA9 ARG 41 HD2 0.02 0.05 -0.15 -0.04 3.22 3.10 2yrnA9 ARG 41 HD3 0.03 -0.10 -0.07 -0.04 3.22 3.04 2yrnA9 ASP 42 H 0.04 0.09 0.10 -0.55 8.40 8.07 2yrnA9 ASP 42 HA 0.03 0.31 0.98 -0.75 4.63 5.21 2yrnA9 ASP 42 HB2 0.03 -0.15 0.29 -0.04 2.71 2.84 2yrnA9 ASP 42 HB3 0.03 0.06 0.13 -0.04 2.70 2.88 2yrnA9 LEU 43 H 0.04 0.40 -0.00 -0.55 8.37 8.26 2yrnA9 LEU 43 HA 0.06 0.06 0.20 -0.75 4.35 3.92 2yrnA9 LEU 43 HB2 0.01 0.19 0.14 -0.04 1.64 1.94 2yrnA9 LEU 43 HB3 0.07 -0.05 -0.03 -0.04 1.64 1.60 2yrnA9 LEU 43 HG 0.15 -0.02 -0.06 -0.04 1.64 1.67 2yrnA9 LEU 43 HD13 -0.47 0.01 -0.09 -0.04 0.93 0.34 2yrnA9 LEU 43 HD23 0.03 0.01 -0.09 -0.04 0.89 0.80 2yrnA9 GLN 44 H 0.06 -0.06 -0.86 -0.55 8.47 7.06 2yrnA9 GLN 44 HA 0.07 0.09 0.43 -0.75 4.36 4.20 2yrnA9 GLN 44 HB2 0.04 -0.08 0.06 -0.04 2.15 2.14 2yrnA9 GLN 44 HB3 0.04 0.14 0.06 -0.04 2.02 2.22 2yrnA9 GLN 44 HG2 0.05 0.06 -0.10 -0.04 2.40 2.37 2yrnA9 GLN 44 HG3 0.06 -0.12 -0.07 -0.04 2.39 2.23 2yrnA9 GLN 44 HE21 0.04 0.49 0.26 -0.04 6.97 7.72 2yrnA9 GLN 44 HE22 0.03 -0.04 0.09 -0.04 7.69 7.73 2yrnA9 GLN 45 H 0.05 0.20 0.06 -0.55 8.47 8.23 2yrnA9 GLN 45 HA 0.04 0.24 0.62 -0.75 4.36 4.50 2yrnA9 GLN 45 HB2 0.04 -0.09 0.20 -0.04 2.15 2.25 2yrnA9 GLN 45 HB3 0.03 0.03 0.05 -0.04 2.02 2.08 2yrnA9 GLN 45 HG2 0.03 0.10 -0.03 -0.04 2.40 2.46 2yrnA9 GLN 45 HG3 0.03 -0.08 0.08 -0.04 2.39 2.37 2yrnA9 GLN 45 HE21 0.02 -0.00 0.02 -0.04 6.97 6.96 2yrnA9 GLN 45 HE22 0.02 0.03 0.02 -0.04 7.69 7.71 2yrnA9 ASP 46 H 0.05 0.57 0.07 -0.55 8.40 8.54 2yrnA9 ASP 46 HA 0.05 0.04 0.30 -0.75 4.63 4.27 2yrnA9 ASP 46 HB2 0.07 0.06 -0.01 -0.04 2.71 2.79 2yrnA9 ASP 46 HB3 0.06 -0.12 -0.13 -0.04 2.70 2.47 2yrnA9 VAL 47 H 0.07 0.17 -1.35 -0.55 8.24 6.58 2yrnA9 VAL 47 HA 0.05 -0.06 0.80 -0.75 4.13 4.17 2yrnA9 VAL 47 HB 0.06 -0.08 0.10 -0.04 2.12 2.16 2yrnA9 VAL 47 HG13 0.20 0.02 -0.22 -0.04 0.97 0.93 2yrnA9 VAL 47 HG23 0.10 0.05 -0.04 -0.04 0.95 1.01 2yrnA9 THR 48 H 0.04 0.41 -0.13 -0.55 8.28 8.05 2yrnA9 THR 48 HA 0.02 0.25 0.77 -0.75 4.39 4.68 2yrnA9 THR 48 HB 0.02 -0.01 0.09 -0.04 4.32 4.37 2yrnA9 THR 48 HG23 0.03 0.07 0.13 -0.04 1.22 1.40 2yrnA9 ASP 49 H 0.02 0.03 0.06 -0.55 8.40 7.96 2yrnA9 ASP 49 HA 0.00 0.25 0.88 -0.75 4.63 5.01 2yrnA9 ASP 49 HB2 0.01 -0.15 0.07 -0.04 2.71 2.60 2yrnA9 ASP 49 HB3 0.00 0.07 0.14 -0.04 2.70 2.87 2yrnA9 GLY 50 H 0.01 0.04 -0.16 -0.55 8.43 7.77 2yrnA9 GLY 50 HA2 -0.02 0.06 0.24 -0.51 4.01 3.79 2yrnA9 GLY 50 HA3 -0.02 0.18 0.49 -0.51 4.01 4.14 2yrnA9 VAL 51 H -0.01 0.09 -0.66 -0.55 8.24 7.12 2yrnA9 VAL 51 HA -0.03 0.12 0.35 -0.75 4.13 3.81 2yrnA9 VAL 51 HB 0.01 -0.15 0.16 -0.04 2.12 2.09 2yrnA9 VAL 51 HG13 -0.00 0.04 -0.09 -0.04 0.97 0.88 2yrnA9 VAL 51 HG23 -0.01 0.04 0.07 -0.04 0.95 1.01 2yrnA9 LEU 52 H 0.01 0.10 0.02 -0.55 8.37 7.95 2yrnA9 LEU 52 HA -0.03 0.12 0.31 -0.75 4.35 3.99 2yrnA9 LEU 52 HB2 0.04 -0.06 0.14 -0.04 1.64 1.72 2yrnA9 LEU 52 HB3 0.05 0.23 0.02 -0.04 1.64 1.90 2yrnA9 LEU 52 HG 0.10 0.04 -0.03 -0.04 1.64 1.71 2yrnA9 LEU 52 HD13 0.09 -0.02 -0.05 -0.04 0.93 0.92 2yrnA9 LEU 52 HD23 0.03 0.00 -0.15 -0.04 0.89 0.73 2yrnA9 LEU 53 H 0.00 -0.09 -0.71 -0.55 8.37 7.03 2yrnA9 LEU 53 HA 0.07 0.06 0.30 -0.75 4.35 4.03 2yrnA9 LEU 53 HB2 0.03 -0.02 0.01 -0.04 1.64 1.62 2yrnA9 LEU 53 HB3 -0.02 -0.04 0.07 -0.04 1.64 1.61 2yrnA9 LEU 53 HG -0.10 0.07 -0.24 -0.04 1.64 1.33 2yrnA9 LEU 53 HD13 -0.17 -0.02 -0.12 -0.04 0.93 0.58 2yrnA9 LEU 53 HD23 -0.07 -0.02 -0.01 -0.04 0.89 0.75 2yrnA9 ALA 54 H -0.07 0.69 0.03 -0.55 8.40 8.50 2yrnA9 ALA 54 HA -0.19 -0.04 0.40 -0.75 4.34 3.76 2yrnA9 ALA 54 HB3 -0.14 0.02 0.08 -0.04 1.41 1.33 2yrnA9 GLN 55 H -0.10 0.49 -0.27 -0.55 8.47 8.05 2yrnA9 GLN 55 HA -0.13 0.01 0.26 -0.75 4.36 3.75 2yrnA9 GLN 55 HB2 -0.16 0.26 0.04 -0.04 2.15 2.25 2yrnA9 GLN 55 HB3 -0.29 0.04 -0.05 -0.04 2.02 1.68 2yrnA9 GLN 55 HG2 -0.11 -0.01 -0.02 -0.04 2.40 2.22 2yrnA9 GLN 55 HG3 -0.09 0.14 -0.14 -0.04 2.39 2.26 2yrnA9 GLN 55 HE21 0.22 -0.02 -0.06 -0.04 6.97 7.06 2yrnA9 GLN 55 HE22 -0.00 0.01 -0.06 -0.04 7.69 7.59 2yrnA9 ILE 56 H -0.10 0.31 -0.67 -0.55 8.25 7.23 2yrnA9 ILE 56 HA -0.13 0.15 0.59 -0.75 4.18 4.03 2yrnA9 ILE 56 HB 0.00 0.08 0.14 -0.04 1.89 2.08 2yrnA9 ILE 56 HG12 0.06 -0.11 -0.06 -0.04 1.49 1.34 2yrnA9 ILE 56 HG13 -0.05 0.05 -0.16 -0.04 1.21 1.00 2yrnA9 ILE 56 HG23 -0.25 -0.03 -0.08 -0.04 0.93 0.53 2yrnA9 ILE 56 HD13 0.02 0.00 -0.03 -0.04 0.88 0.83 2yrnA9 ILE 57 H -0.15 0.31 0.11 -0.55 8.25 7.97 2yrnA9 ILE 57 HA -0.18 0.01 0.31 -0.75 4.18 3.57 2yrnA9 ILE 57 HB -0.33 -0.02 0.14 -0.04 1.89 1.63 2yrnA9 ILE 57 HG12 -0.18 -0.02 -0.00 -0.04 1.49 1.25 2yrnA9 ILE 57 HG13 -0.17 0.22 0.02 -0.04 1.21 1.24 2yrnA9 ILE 57 HG23 -0.30 0.00 -0.14 -0.04 0.93 0.44 2yrnA9 ILE 57 HD13 -0.20 -0.03 -0.10 -0.04 0.88 0.51 2yrnA9 GLN 58 H -0.24 0.55 -0.14 -0.55 8.47 8.09 2yrnA9 GLN 58 HA -0.20 0.07 0.40 -0.75 4.36 3.88 2yrnA9 GLN 58 HB2 -0.14 0.07 -0.03 -0.04 2.15 2.00 2yrnA9 GLN 58 HB3 -0.11 0.05 0.04 -0.04 2.02 1.96 2yrnA9 GLN 58 HG2 -0.24 -0.06 0.16 -0.04 2.40 2.22 2yrnA9 GLN 58 HG3 -0.30 -0.06 0.03 -0.04 2.39 2.02 2yrnA9 GLN 58 HE21 -0.08 0.10 -0.01 -0.04 6.97 6.94 2yrnA9 GLN 58 HE22 -0.07 -0.00 -0.04 -0.04 7.69 7.54 2yrnA9 VAL 59 H -0.14 0.26 -0.49 -0.55 8.24 7.32 2yrnA9 VAL 59 HA -0.04 0.04 0.51 -0.75 4.13 3.88 2yrnA9 VAL 59 HB -0.12 0.02 0.32 -0.04 2.12 2.29 2yrnA9 VAL 59 HG13 0.05 -0.03 -0.02 -0.04 0.97 0.93 2yrnA9 VAL 59 HG23 -0.07 -0.02 0.11 -0.04 0.95 0.93 2yrnA9 VAL 60 H -0.33 0.51 0.14 -0.55 8.24 8.01 2yrnA9 VAL 60 HA -0.09 0.02 0.34 -0.75 4.13 3.64 2yrnA9 VAL 60 HB -1.68 -0.06 0.07 -0.04 2.12 0.40 2yrnA9 VAL 60 HG13 -0.20 0.04 -0.13 -0.04 0.97 0.63 2yrnA9 VAL 60 HG23 -0.05 -0.00 -0.01 -0.04 0.95 0.85 2yrnA9 ALA 61 H -0.09 0.47 -0.53 -0.55 8.40 7.70 2yrnA9 ALA 61 HA 0.12 0.11 0.63 -0.75 4.34 4.45 2yrnA9 ALA 61 HB3 0.04 -0.06 -0.03 -0.04 1.41 1.31 2yrnA9 ASN 62 H 0.01 0.24 -0.25 -0.55 8.53 7.97 2yrnA9 ASN 62 HA 0.02 0.00 0.43 -0.75 4.76 4.46 2yrnA9 ASN 62 HB2 0.07 0.15 0.31 -0.04 2.88 3.37 2yrnA9 ASN 62 HB3 0.05 -0.15 0.20 -0.04 2.79 2.85 2yrnA9 ASN 62 HD21 0.04 -0.11 0.02 -0.04 7.03 6.94 2yrnA9 ASN 62 HD22 0.07 -0.04 -0.05 -0.04 7.74 7.68 2yrnA9 GLU 63 H 0.04 0.37 0.07 -0.55 8.60 8.54 2yrnA9 GLU 63 HA 0.06 0.13 0.81 -0.75 4.29 4.54 2yrnA9 GLU 63 HB2 0.18 0.14 -0.31 -0.04 2.09 2.05 2yrnA9 GLU 63 HB3 0.41 -0.09 -0.20 -0.04 1.99 2.07 2yrnA9 GLU 63 HG2 0.08 0.07 0.06 -0.04 2.34 2.51 2yrnA9 GLU 63 HG3 0.10 -0.00 -0.05 -0.04 2.34 2.34 2yrnA9 LYS 64 H 0.05 0.18 0.10 -0.55 8.42 8.20 2yrnA9 LYS 64 HA -0.06 0.14 0.84 -0.75 4.32 4.49 2yrnA9 LYS 64 HB2 -0.00 0.04 -0.01 -0.04 1.87 1.86 2yrnA9 LYS 64 HB3 0.00 -0.03 -0.01 -0.04 1.79 1.72 2yrnA9 LYS 64 HG2 -0.03 0.03 -0.14 -0.04 1.46 1.28 2yrnA9 LYS 64 HG3 -0.04 0.04 -0.03 -0.04 1.46 1.39 2yrnA9 LYS 64 HD2 -0.02 0.01 -0.06 -0.04 1.69 1.58 2yrnA9 LYS 64 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.59 2yrnA9 LYS 64 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.88 2yrnA9 LYS 64 HE3 -0.00 -0.04 -0.16 -0.04 2.99 2.75 2yrnA9 ILE 65 H -0.12 0.19 0.07 -0.55 8.25 7.84 2yrnA9 ILE 65 HA 0.02 0.12 0.68 -0.75 4.18 4.26 2yrnA9 ILE 65 HB -0.15 -0.01 0.01 -0.04 1.89 1.71 2yrnA9 ILE 65 HG12 -0.84 0.07 -0.16 -0.04 1.49 0.52 2yrnA9 ILE 65 HG13 -0.44 0.04 -0.09 -0.04 1.21 0.67 2yrnA9 ILE 65 HG23 -0.03 -0.05 -0.20 -0.04 0.93 0.60 2yrnA9 ILE 65 HD13 -0.49 -0.00 -0.07 -0.04 0.88 0.28 2yrnA9 GLU 66 H 0.03 0.22 0.16 -0.55 8.60 8.46 2yrnA9 GLU 66 HA -0.01 0.21 0.61 -0.75 4.29 4.35 2yrnA9 GLU 66 HB2 0.02 -0.01 0.06 -0.04 2.09 2.12 2yrnA9 GLU 66 HB3 0.00 0.02 0.07 -0.04 1.99 2.04 2yrnA9 GLU 66 HG2 0.00 0.03 -0.08 -0.04 2.34 2.25 2yrnA9 GLU 66 HG3 0.02 0.08 -0.01 -0.04 2.34 2.39 2yrnA9 ASP 67 H 0.01 0.04 -0.15 -0.55 8.40 7.75 2yrnA9 ASP 67 HA -0.00 0.17 0.50 -0.75 4.63 4.54 2yrnA9 ASP 67 HB2 0.02 -0.00 0.08 -0.04 2.71 2.76 2yrnA9 ASP 67 HB3 0.00 -0.02 0.19 -0.04 2.70 2.82 2yrnA9 ILE 68 H -0.02 0.33 -1.10 -0.55 8.25 6.92 2yrnA9 ILE 68 HA -0.03 0.08 0.85 -0.75 4.18 4.33 2yrnA9 ILE 68 HB -0.04 0.16 -0.04 -0.04 1.89 1.93 2yrnA9 ILE 68 HG12 -0.07 -0.17 -0.46 -0.04 1.49 0.75 2yrnA9 ILE 68 HG13 -0.10 0.03 -0.09 -0.04 1.21 1.00 2yrnA9 ILE 68 HG23 -0.04 -0.04 -0.17 -0.04 0.93 0.64 2yrnA9 ILE 68 HD13 -0.08 -0.01 -0.12 -0.04 0.88 0.63 2yrnA9 ASN 69 H -0.02 0.10 0.05 -0.55 8.53 8.12 2yrnA9 ASN 69 HA -0.01 0.14 0.41 -0.75 4.76 4.55 2yrnA9 ASN 69 HB2 -0.01 0.03 0.10 -0.04 2.88 2.96 2yrnA9 ASN 69 HB3 -0.01 -0.09 0.03 -0.04 2.79 2.68 2yrnA9 ASN 69 HD21 -0.00 -0.05 -0.25 -0.04 7.03 6.68 2yrnA9 ASN 69 HD22 -0.00 0.02 -0.12 -0.04 7.74 7.60 2yrnA9 GLY 70 H -0.01 0.05 -0.08 -0.55 8.43 7.84 2yrnA9 GLY 70 HA2 -0.01 -0.01 0.29 -0.51 4.01 3.77 2yrnA9 GLY 70 HA3 -0.01 0.29 0.82 -0.51 4.01 4.61 2yrnA9 CYS 71 H -0.00 0.27 -0.35 -0.55 8.50 7.86 2yrnA9 CYS 71 HA 0.00 0.23 0.92 -0.75 4.58 4.98 2yrnA9 CYS 71 HB2 0.00 0.03 0.03 -0.04 2.97 2.99 2yrnA9 CYS 71 HB3 0.00 0.03 -0.05 -0.04 2.97 2.91 2yrnA9 PRO 72 HA -0.00 -0.04 0.39 -0.51 4.44 4.28 2yrnA9 PRO 72 HB2 0.00 0.09 -0.16 -0.04 2.28 2.17 2yrnA9 PRO 72 HB3 -0.00 0.03 -0.19 -0.04 2.02 1.82 2yrnA9 PRO 72 HG2 0.00 0.07 0.06 -0.04 2.03 2.12 2yrnA9 PRO 72 HG3 0.00 0.02 0.05 -0.04 2.03 2.05 2yrnA9 PRO 72 HD2 0.00 0.19 0.16 -0.04 3.68 3.99 2yrnA9 PRO 72 HD3 -0.00 0.04 -0.32 -0.04 3.65 3.32 2yrnA9 LYS 73 H -0.00 -0.05 0.22 -0.55 8.42 8.03 2yrnA9 LYS 73 HA 0.00 0.27 0.91 -0.75 4.32 4.75 2yrnA9 LYS 73 HB2 0.00 -0.10 0.13 -0.04 1.87 1.85 2yrnA9 LYS 73 HB3 0.00 0.03 0.05 -0.04 1.79 1.83 2yrnA9 LYS 73 HG2 0.00 0.01 -0.00 -0.04 1.46 1.43 2yrnA9 LYS 73 HG3 0.00 0.12 -0.23 -0.04 1.46 1.30 2yrnA9 LYS 73 HD2 -0.00 -0.05 0.18 -0.04 1.69 1.78 2yrnA9 LYS 73 HD3 -0.00 -0.10 0.10 -0.04 1.68 1.64 2yrnA9 LYS 73 HE2 -0.00 0.07 0.03 -0.04 2.99 3.05 2yrnA9 LYS 73 HE3 -0.00 -0.03 0.05 -0.04 2.99 2.97 2yrnA9 ASN 74 H 0.00 -0.07 0.20 -0.55 8.53 8.12 2yrnA9 ASN 74 HA 0.00 0.28 0.68 -0.75 4.76 4.96 2yrnA9 ASN 74 HB2 0.00 0.15 0.14 -0.04 2.88 3.13 2yrnA9 ASN 74 HB3 0.00 -0.15 0.16 -0.04 2.79 2.76 2yrnA9 ASN 74 HD21 0.00 0.14 0.12 -0.04 7.03 7.25 2yrnA9 ASN 74 HD22 0.00 0.09 0.11 -0.04 7.74 7.89 2yrnA9 ARG 75 H 0.00 0.21 0.20 -0.55 8.46 8.31 2yrnA9 ARG 75 HA 0.00 0.22 0.47 -0.75 4.34 4.28 2yrnA9 ARG 75 HB2 0.00 0.06 0.09 -0.04 1.90 2.02 2yrnA9 ARG 75 HB3 0.00 0.08 0.13 -0.04 1.80 1.97 2yrnA9 ARG 75 HG2 0.00 0.08 0.06 -0.04 1.67 1.77 2yrnA9 ARG 75 HG3 0.00 -0.19 0.16 -0.04 1.67 1.60 2yrnA9 ARG 75 HD2 0.00 -0.06 -0.27 -0.04 3.22 2.84 2yrnA9 ARG 75 HD3 0.00 0.04 -0.15 -0.04 3.22 3.08 2yrnA9 SER 76 H 0.00 0.03 -0.11 -0.55 8.46 7.83 2yrnA9 SER 76 HA -0.00 0.19 0.69 -0.75 4.49 4.61 2yrnA9 SER 76 HB2 -0.00 0.05 0.06 -0.04 3.95 4.02 2yrnA9 SER 76 HB3 -0.00 0.05 0.06 -0.04 3.93 4.00 2yrnA9 GLN 77 H -0.00 0.00 -0.26 -0.55 8.47 7.66 2yrnA9 GLN 77 HA -0.00 0.10 0.34 -0.75 4.36 4.04 2yrnA9 GLN 77 HB2 -0.00 0.17 0.13 -0.04 2.15 2.40 2yrnA9 GLN 77 HB3 -0.00 0.05 0.06 -0.04 2.02 2.09 2yrnA9 GLN 77 HG2 -0.00 -0.03 0.11 -0.04 2.40 2.44 2yrnA9 GLN 77 HG3 -0.00 -0.14 0.18 -0.04 2.39 2.39 2yrnA9 GLN 77 HE21 -0.00 -0.01 0.05 -0.04 6.97 6.97 2yrnA9 GLN 77 HE22 -0.00 0.08 0.02 -0.04 7.69 7.75 2yrnA9 MET 78 H -0.00 0.16 -0.71 -0.55 8.47 7.38 2yrnA9 MET 78 HA -0.00 0.09 0.52 -0.75 4.52 4.37 2yrnA9 MET 78 HB2 0.00 0.10 0.07 -0.04 2.15 2.29 2yrnA9 MET 78 HB3 0.00 0.14 0.10 -0.04 2.03 2.23 2yrnA9 MET 78 HG2 0.00 -0.06 0.07 -0.04 2.63 2.60 2yrnA9 MET 78 HG3 0.00 -0.05 -0.06 -0.04 2.56 2.42 2yrnA9 MET 78 HE3 0.00 0.04 -0.14 -0.04 2.10 1.97 2yrnA9 ILE 79 H -0.00 0.19 -0.15 -0.55 8.25 7.73 2yrnA9 ILE 79 HA -0.00 0.02 0.25 -0.75 4.18 3.69 2yrnA9 ILE 79 HB -0.00 0.14 0.15 -0.04 1.89 2.14 2yrnA9 ILE 79 HG12 -0.00 0.08 0.22 -0.04 1.49 1.75 2yrnA9 ILE 79 HG13 -0.00 -0.03 0.08 -0.04 1.21 1.22 2yrnA9 ILE 79 HG23 -0.00 -0.03 -0.14 -0.04 0.93 0.71 2yrnA9 ILE 79 HD13 -0.00 -0.01 -0.04 -0.04 0.88 0.79 2yrnA9 GLU 80 H -0.00 0.29 -0.29 -0.55 8.60 8.05 2yrnA9 GLU 80 HA -0.01 -0.01 0.33 -0.75 4.29 3.85 2yrnA9 GLU 80 HB2 -0.01 0.13 0.09 -0.04 2.09 2.26 2yrnA9 GLU 80 HB3 -0.01 0.07 -0.04 -0.04 1.99 1.97 2yrnA9 GLU 80 HG2 -0.00 -0.05 0.02 -0.04 2.34 2.27 2yrnA9 GLU 80 HG3 -0.00 0.01 0.00 -0.04 2.34 2.31 2yrnA9 ASN 81 H -0.01 0.26 -0.17 -0.55 8.53 8.07 2yrnA9 ASN 81 HA -0.02 -0.04 0.43 -0.75 4.76 4.37 2yrnA9 ASN 81 HB2 -0.01 0.16 0.24 -0.04 2.88 3.23 2yrnA9 ASN 81 HB3 -0.02 -0.15 0.18 -0.04 2.79 2.76 2yrnA9 ASN 81 HD21 -0.01 0.09 0.12 -0.04 7.03 7.18 2yrnA9 ASN 81 HD22 -0.01 -0.13 0.02 -0.04 7.74 7.57 2yrnA9 ILE 82 H -0.02 0.40 -0.12 -0.55 8.25 7.97 2yrnA9 ILE 82 HA -0.04 -0.02 0.38 -0.75 4.18 3.75 2yrnA9 ILE 82 HB -0.01 0.06 0.09 -0.04 1.89 1.99 2yrnA9 ILE 82 HG12 -0.01 -0.03 -0.09 -0.04 1.49 1.32 2yrnA9 ILE 82 HG13 -0.01 -0.03 -0.20 -0.04 1.21 0.92 2yrnA9 ILE 82 HG23 -0.03 -0.03 -0.07 -0.04 0.93 0.76 2yrnA9 ILE 82 HD13 0.00 0.10 -0.12 -0.04 0.88 0.82 2yrnA9 ASP 83 H -0.01 0.67 -0.14 -0.55 8.40 8.37 2yrnA9 ASP 83 HA -0.01 -0.12 0.38 -0.75 4.63 4.12 2yrnA9 ASP 83 HB2 -0.01 0.10 0.06 -0.04 2.71 2.82 2yrnA9 ASP 83 HB3 -0.01 0.10 0.14 -0.04 2.70 2.89 2yrnA9 ALA 84 H -0.01 0.87 -0.00 -0.55 8.40 8.70 2yrnA9 ALA 84 HA 0.01 -0.05 0.38 -0.75 4.34 3.93 2yrnA9 ALA 84 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 2yrnA9 CYS 85 H -0.04 0.42 -0.24 -0.55 8.50 8.09 2yrnA9 CYS 85 HA -0.08 0.02 0.39 -0.75 4.58 4.15 2yrnA9 CYS 85 HB2 -0.07 0.10 0.17 -0.04 2.97 3.13 2yrnA9 CYS 85 HB3 -0.12 -0.04 -0.01 -0.04 2.97 2.76 2yrnA9 LEU 86 H -0.02 0.63 0.02 -0.55 8.37 8.45 2yrnA9 LEU 86 HA -0.02 0.00 0.35 -0.75 4.35 3.93 2yrnA9 LEU 86 HB2 -0.01 0.13 0.15 -0.04 1.64 1.87 2yrnA9 LEU 86 HB3 -0.02 -0.06 -0.00 -0.04 1.64 1.52 2yrnA9 LEU 86 HG -0.03 0.26 -0.02 -0.04 1.64 1.81 2yrnA9 LEU 86 HD13 -0.02 -0.04 -0.11 -0.04 0.93 0.73 2yrnA9 LEU 86 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.76 2yrnA9 ASN 87 H 0.02 0.60 -0.17 -0.55 8.53 8.43 2yrnA9 ASN 87 HA 0.00 -0.00 0.46 -0.75 4.76 4.47 2yrnA9 ASN 87 HB2 0.03 0.11 0.11 -0.04 2.88 3.09 2yrnA9 ASN 87 HB3 0.01 -0.01 -0.01 -0.04 2.79 2.74 2yrnA9 ASN 87 HD21 0.01 0.22 -0.18 -0.04 7.03 7.03 2yrnA9 ASN 87 HD22 -0.00 -0.11 -0.05 -0.04 7.74 7.53 2yrnA9 PHE 88 H 0.14 0.65 -0.07 -0.55 8.34 8.51 2yrnA9 PHE 88 HA -0.05 -0.01 0.36 -0.75 4.62 4.17 2yrnA9 PHE 88 HB2 -0.05 -0.08 0.07 -0.04 3.15 3.04 2yrnA9 PHE 88 HB3 -0.07 0.06 0.20 -0.04 3.06 3.21 2yrnA9 PHE 88 HD2 -0.09 -0.01 -0.30 -0.04 7.28 6.83 2yrnA9 PHE 88 HE2 -0.14 0.02 -0.23 -0.04 7.38 6.99 2yrnA9 PHE 88 HZ -0.12 0.07 -0.19 -0.04 7.32 7.04 2yrnA9 LEU 89 H 0.15 0.55 -0.33 -0.55 8.37 8.20 2yrnA9 LEU 89 HA -0.02 0.10 0.43 -0.75 4.35 4.10 2yrnA9 LEU 89 HB2 0.01 0.10 0.12 -0.04 1.64 1.83 2yrnA9 LEU 89 HB3 -0.02 -0.04 -0.11 -0.04 1.64 1.44 2yrnA9 LEU 89 HG 0.07 0.10 -0.05 -0.04 1.64 1.72 2yrnA9 LEU 89 HD13 -0.09 -0.03 -0.09 -0.04 0.93 0.67 2yrnA9 LEU 89 HD23 0.04 0.00 -0.08 -0.04 0.89 0.82 2yrnA9 ALA 90 H -0.01 0.47 0.01 -0.55 8.40 8.32 2yrnA9 ALA 90 HA -0.02 0.26 0.47 -0.75 4.34 4.30 2yrnA9 ALA 90 HB3 -0.02 -0.01 0.15 -0.04 1.41 1.49 2yrnA9 ALA 91 H -0.09 0.41 -0.47 -0.55 8.40 7.70 2yrnA9 ALA 91 HA -0.07 -0.01 0.39 -0.75 4.34 3.90 2yrnA9 ALA 91 HB3 -0.16 0.03 0.04 -0.04 1.41 1.28 2yrnA9 LYS 92 H -0.21 0.36 -0.16 -0.55 8.42 7.85 2yrnA9 LYS 92 HA -0.08 0.00 0.42 -0.75 4.32 3.91 2yrnA9 LYS 92 HB2 -0.18 0.09 0.14 -0.04 1.87 1.88 2yrnA9 LYS 92 HB3 -0.00 -0.00 0.04 -0.04 1.79 1.78 2yrnA9 LYS 92 HG2 -0.65 0.12 0.12 -0.04 1.46 1.01 2yrnA9 LYS 92 HG3 -0.51 -0.09 0.01 -0.04 1.46 0.83 2yrnA9 LYS 92 HD2 -0.07 0.05 0.02 -0.04 1.69 1.65 2yrnA9 LYS 92 HD3 -0.18 -0.02 0.01 -0.04 1.68 1.45 2yrnA9 LYS 92 HE2 -0.53 -0.07 -0.05 -0.04 2.99 2.29 2yrnA9 LYS 92 HE3 -0.27 -0.05 -0.08 -0.04 2.99 2.55 2yrnA9 GLY 93 H -0.02 0.19 -0.45 -0.55 8.43 7.61 2yrnA9 GLY 93 HA2 0.01 0.01 0.24 -0.51 4.01 3.76 2yrnA9 GLY 93 HA3 0.05 0.19 0.94 -0.51 4.01 4.67 2yrnA9 ILE 94 H 0.01 0.16 0.09 -0.55 8.25 7.96 2yrnA9 ILE 94 HA 0.04 0.24 0.88 -0.75 4.18 4.59 2yrnA9 ILE 94 HB 0.00 -0.13 -0.32 -0.04 1.89 1.40 2yrnA9 ILE 94 HG12 0.13 0.10 -0.15 -0.04 1.49 1.54 2yrnA9 ILE 94 HG13 0.11 -0.01 -0.48 -0.04 1.21 0.79 2yrnA9 ILE 94 HG23 0.02 0.03 -0.25 -0.04 0.93 0.69 2yrnA9 ILE 94 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.74 2yrnA9 ASN 95 H 0.03 0.22 0.09 -0.55 8.53 8.32 2yrnA9 ASN 95 HA 0.00 0.07 0.79 -0.75 4.76 4.87 2yrnA9 ASN 95 HB2 0.02 0.06 0.05 -0.04 2.88 2.97 2yrnA9 ASN 95 HB3 0.03 0.03 0.17 -0.04 2.79 2.98 2yrnA9 ASN 95 HD21 0.00 -0.00 -0.09 -0.04 7.03 6.90 2yrnA9 ASN 95 HD22 -0.01 0.08 -0.09 -0.04 7.74 7.67 2yrnA9 ILE 96 H -0.01 0.14 0.21 -0.55 8.25 8.05 2yrnA9 ILE 96 HA -0.02 0.23 0.83 -0.75 4.18 4.47 2yrnA9 ILE 96 HB -0.02 -0.11 0.05 -0.04 1.89 1.77 2yrnA9 ILE 96 HG12 -0.01 0.08 0.10 -0.04 1.49 1.62 2yrnA9 ILE 96 HG13 -0.01 -0.04 -0.17 -0.04 1.21 0.95 2yrnA9 ILE 96 HG23 -0.02 0.09 -0.09 -0.04 0.93 0.87 2yrnA9 ILE 96 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.68 2yrnA9 GLN 97 H -0.01 -0.01 0.10 -0.55 8.47 8.01 2yrnA9 GLN 97 HA -0.01 -0.03 0.38 -0.75 4.36 3.95 2yrnA9 GLN 97 HB2 -0.01 0.00 0.13 -0.04 2.15 2.23 2yrnA9 GLN 97 HB3 -0.01 0.05 -0.02 -0.04 2.02 2.00 2yrnA9 GLN 97 HG2 -0.01 -0.01 0.07 -0.04 2.40 2.41 2yrnA9 GLN 97 HG3 -0.01 0.01 0.09 -0.04 2.39 2.44 2yrnA9 GLN 97 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.91 2yrnA9 GLN 97 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.66 2yrnA9 GLY 98 H -0.01 0.11 0.19 -0.55 8.43 8.17 2yrnA9 GLY 98 HA2 -0.02 -0.03 0.38 -0.51 4.01 3.82 2yrnA9 GLY 98 HA3 -0.02 0.22 0.88 -0.51 4.01 4.58 2yrnA9 LEU 99 H -0.02 0.58 -0.01 -0.55 8.37 8.38 2yrnA9 LEU 99 HA -0.02 0.06 0.42 -0.75 4.35 4.06 2yrnA9 LEU 99 HB2 -0.02 -0.01 0.01 -0.04 1.64 1.58 2yrnA9 LEU 99 HB3 -0.02 -0.16 0.08 -0.04 1.64 1.50 2yrnA9 LEU 99 HG -0.03 0.23 0.01 -0.04 1.64 1.81 2yrnA9 LEU 99 HD13 -0.04 -0.01 0.04 -0.04 0.93 0.88 2yrnA9 LEU 99 HD23 -0.03 -0.03 -0.05 -0.04 0.89 0.75 2yrnA9 SER 100 H -0.01 0.16 0.05 -0.55 8.46 8.11 2yrnA9 SER 100 HA -0.01 0.16 0.69 -0.75 4.49 4.57 2yrnA9 SER 100 HB2 -0.00 -0.02 0.08 -0.04 3.95 3.97 2yrnA9 SER 100 HB3 -0.00 -0.18 0.07 -0.04 3.93 3.77 2yrnA9 ALA 101 H -0.01 0.27 0.06 -0.55 8.40 8.17 2yrnA9 ALA 101 HA -0.01 0.09 0.32 -0.75 4.34 3.98 2yrnA9 ALA 101 HB3 -0.01 0.04 0.07 -0.04 1.41 1.48 2yrnA9 GLU 102 H -0.00 0.08 -0.21 -0.55 8.60 7.92 2yrnA9 GLU 102 HA 0.00 0.10 0.39 -0.75 4.29 4.02 2yrnA9 GLU 102 HB2 -0.00 0.02 0.09 -0.04 2.09 2.16 2yrnA9 GLU 102 HB3 0.00 -0.05 0.07 -0.04 1.99 1.96 2yrnA9 GLU 102 HG2 0.00 0.03 -0.21 -0.04 2.34 2.12 2yrnA9 GLU 102 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 2yrnA9 GLU 103 H 0.00 0.05 -0.16 -0.55 8.60 7.94 2yrnA9 GLU 103 HA 0.01 0.06 0.38 -0.75 4.29 3.98 2yrnA9 GLU 103 HB2 0.00 0.11 0.21 -0.04 2.09 2.36 2yrnA9 GLU 103 HB3 0.01 -0.06 0.05 -0.04 1.99 1.94 2yrnA9 GLU 103 HG2 0.00 -0.06 0.07 -0.04 2.34 2.31 2yrnA9 GLU 103 HG3 0.00 0.06 0.04 -0.04 2.34 2.40 2yrnA9 ILE 104 H 0.01 0.54 -0.09 -0.55 8.25 8.16 2yrnA9 ILE 104 HA 0.02 -0.08 0.39 -0.75 4.18 3.75 2yrnA9 ILE 104 HB 0.00 0.15 0.15 -0.04 1.89 2.15 2yrnA9 ILE 104 HG12 0.01 -0.11 -0.09 -0.04 1.49 1.26 2yrnA9 ILE 104 HG13 -0.00 0.10 -0.09 -0.04 1.21 1.18 2yrnA9 ILE 104 HG23 0.02 0.05 -0.04 -0.04 0.93 0.92 2yrnA9 ILE 104 HD13 -0.02 -0.00 -0.09 -0.04 0.88 0.72 2yrnA9 ARG 105 H 0.01 0.45 -0.11 -0.55 8.46 8.25 2yrnA9 ARG 105 HA 0.01 0.10 0.58 -0.75 4.34 4.28 2yrnA9 ARG 105 HB2 0.01 -0.05 0.13 -0.04 1.90 1.94 2yrnA9 ARG 105 HB3 0.01 0.12 0.23 -0.04 1.80 2.11 2yrnA9 ARG 105 HG2 0.01 -0.01 -0.24 -0.04 1.67 1.38 2yrnA9 ARG 105 HG3 0.01 0.09 0.16 -0.04 1.67 1.88 2yrnA9 ARG 105 HD2 0.00 -0.09 0.09 -0.04 3.22 3.18 2yrnA9 ARG 105 HD3 0.00 -0.08 0.07 -0.04 3.22 3.18 2yrnA9 ASN 106 H 0.01 0.38 -0.37 -0.55 8.53 8.01 2yrnA9 ASN 106 HA 0.01 0.06 0.60 -0.75 4.76 4.68 2yrnA9 ASN 106 HB2 0.01 0.08 0.19 -0.04 2.88 3.12 2yrnA9 ASN 106 HB3 0.01 -0.08 0.10 -0.04 2.79 2.78 2yrnA9 ASN 106 HD21 0.01 -0.11 -0.10 -0.04 7.03 6.79 2yrnA9 ASN 106 HD22 0.01 -0.08 -0.10 -0.04 7.74 7.53 2yrnA9 GLY 107 H 0.02 0.52 -0.22 -0.55 8.43 8.21 2yrnA9 GLY 107 HA2 0.04 0.26 0.32 -0.51 4.01 4.12 2yrnA9 GLY 107 HA3 0.03 0.05 0.60 -0.51 4.01 4.18 2yrnA9 ASN 108 H 0.02 0.42 -0.07 -0.55 8.53 8.36 2yrnA9 ASN 108 HA 0.02 0.08 0.40 -0.75 4.76 4.51 2yrnA9 ASN 108 HB2 0.02 0.15 0.05 -0.04 2.88 3.05 2yrnA9 ASN 108 HB3 0.02 -0.14 0.03 -0.04 2.79 2.67 2yrnA9 ASN 108 HD21 0.01 -0.14 -0.09 -0.04 7.03 6.78 2yrnA9 ASN 108 HD22 0.01 0.10 -0.06 -0.04 7.74 7.74 2yrnA9 LEU 109 H 0.03 0.32 0.28 -0.55 8.37 8.46 2yrnA9 LEU 109 HA 0.07 0.05 0.28 -0.75 4.35 3.99 2yrnA9 LEU 109 HB2 0.04 0.11 0.19 -0.04 1.64 1.94 2yrnA9 LEU 109 HB3 0.04 -0.11 0.12 -0.04 1.64 1.65 2yrnA9 LEU 109 HG 0.08 -0.02 -0.08 -0.04 1.64 1.57 2yrnA9 LEU 109 HD13 0.06 0.02 0.02 -0.04 0.93 0.98 2yrnA9 LEU 109 HD23 0.05 0.03 -0.22 -0.04 0.89 0.70 2yrnA9 LYS 110 H 0.03 0.13 -0.10 -0.55 8.42 7.93 2yrnA9 LYS 110 HA 0.03 0.04 0.29 -0.75 4.32 3.92 2yrnA9 LYS 110 HB2 0.01 -0.06 0.00 -0.04 1.87 1.79 2yrnA9 LYS 110 HB3 0.00 0.10 -0.09 -0.04 1.79 1.77 2yrnA9 LYS 110 HG2 0.00 0.05 0.01 -0.04 1.46 1.49 2yrnA9 LYS 110 HG3 0.00 0.05 0.04 -0.04 1.46 1.51 2yrnA9 LYS 110 HD2 0.02 0.03 0.02 -0.04 1.69 1.72 2yrnA9 LYS 110 HD3 0.03 -0.13 0.05 -0.04 1.68 1.58 2yrnA9 LYS 110 HE2 0.02 -0.03 0.03 -0.04 2.99 2.97 2yrnA9 LYS 110 HE3 0.02 -0.03 0.03 -0.04 2.99 2.96 2yrnA9 ALA 111 H 0.02 0.13 -0.66 -0.55 8.40 7.35 2yrnA9 ALA 111 HA 0.00 0.05 0.44 -0.75 4.34 4.09 2yrnA9 ALA 111 HB3 0.01 -0.02 0.07 -0.04 1.41 1.43 2yrnA9 ILE 112 H 0.05 0.47 0.04 -0.55 8.25 8.27 2yrnA9 ILE 112 HA 0.07 0.01 0.36 -0.75 4.18 3.87 2yrnA9 ILE 112 HB 0.11 -0.09 -0.00 -0.04 1.89 1.87 2yrnA9 ILE 112 HG12 0.09 0.17 0.03 -0.04 1.49 1.74 2yrnA9 ILE 112 HG13 0.07 -0.06 0.04 -0.04 1.21 1.22 2yrnA9 ILE 112 HG23 0.24 0.00 -0.23 -0.04 0.93 0.90 2yrnA9 ILE 112 HD13 0.05 -0.04 -0.45 -0.04 0.88 0.40 2yrnA9 LEU 113 H 0.11 0.60 -0.10 -0.55 8.37 8.44 2yrnA9 LEU 113 HA 0.24 -0.01 0.24 -0.75 4.35 4.07 2yrnA9 LEU 113 HB2 0.12 0.05 -0.14 -0.04 1.64 1.63 2yrnA9 LEU 113 HB3 0.25 0.03 -0.13 -0.04 1.64 1.75 2yrnA9 LEU 113 HG 0.15 -0.06 -0.08 -0.04 1.64 1.61 2yrnA9 LEU 113 HD13 0.10 0.00 -0.07 -0.04 0.93 0.92 2yrnA9 LEU 113 HD23 0.32 -0.01 -0.18 -0.04 0.89 0.98 2yrnA9 GLY 114 H 0.05 0.44 -0.29 -0.55 8.43 8.08 2yrnA9 GLY 114 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.82 2yrnA9 GLY 114 HA3 -0.03 0.12 0.32 -0.51 4.01 3.92 2yrnA9 LEU 115 H -0.00 0.51 -0.28 -0.55 8.37 8.05 2yrnA9 LEU 115 HA -0.07 0.04 0.45 -0.75 4.35 4.03 2yrnA9 LEU 115 HB2 -0.08 -0.08 0.10 -0.04 1.64 1.54 2yrnA9 LEU 115 HB3 -0.06 0.24 0.26 -0.04 1.64 2.04 2yrnA9 LEU 115 HG -0.30 -0.04 -0.21 -0.04 1.64 1.05 2yrnA9 LEU 115 HD13 -0.18 -0.02 -0.05 -0.04 0.93 0.64 2yrnA9 LEU 115 HD23 -0.73 0.01 -0.08 -0.04 0.89 0.05 2yrnA9 PHE 116 H -0.05 0.56 0.05 -0.55 8.34 8.35 2yrnA9 PHE 116 HA -0.31 -0.01 0.40 -0.75 4.62 3.95 2yrnA9 PHE 116 HB2 -0.65 0.08 0.07 -0.04 3.15 2.61 2yrnA9 PHE 116 HB3 -1.30 -0.02 0.00 -0.04 3.06 1.70 2yrnA9 PHE 116 HD2 -0.01 0.04 -0.03 -0.04 7.28 7.24 2yrnA9 PHE 116 HE2 0.29 0.01 -0.06 -0.04 7.38 7.58 2yrnA9 PHE 116 HZ 0.12 0.02 -0.06 -0.04 7.32 7.35 2yrnA9 PHE 117 H -0.09 0.33 -0.74 -0.55 8.34 7.29 2yrnA9 PHE 117 HA -0.10 0.01 0.46 -0.75 4.62 4.23 2yrnA9 PHE 117 HB2 0.07 -0.04 -0.02 -0.04 3.15 3.12 2yrnA9 PHE 117 HB3 -0.04 0.24 0.16 -0.04 3.06 3.38 2yrnA9 PHE 117 HD2 0.07 0.02 -0.32 -0.04 7.28 7.01 2yrnA9 PHE 117 HE2 0.02 -0.02 -0.03 -0.04 7.38 7.31 2yrnA9 PHE 117 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 2yrnA9 SER 118 H 0.06 0.43 -0.05 -0.55 8.46 8.35 2yrnA9 SER 118 HA 0.11 0.13 0.75 -0.75 4.49 4.73 2yrnA9 SER 118 HB2 0.10 0.03 0.15 -0.04 3.95 4.19 2yrnA9 SER 118 HB3 0.01 0.01 0.11 -0.04 3.93 4.03 2yrnA9 LEU 119 H -0.11 0.63 0.11 -0.55 8.37 8.45 2yrnA9 LEU 119 HA -0.02 0.05 0.33 -0.75 4.35 3.95 2yrnA9 LEU 119 HB2 -0.16 -0.03 0.01 -0.04 1.64 1.42 2yrnA9 LEU 119 HB3 -0.26 -0.03 0.12 -0.04 1.64 1.43 2yrnA9 LEU 119 HG 0.14 0.04 -0.30 -0.04 1.64 1.47 2yrnA9 LEU 119 HD13 0.05 0.00 -0.14 -0.04 0.93 0.80 2yrnA9 LEU 119 HD23 -0.16 -0.02 -0.09 -0.04 0.89 0.58 2yrnA9 SER 120 H -0.38 0.32 -0.17 -0.55 8.46 7.69 2yrnA9 SER 120 HA -0.32 0.00 0.28 -0.75 4.49 3.70 2yrnA9 SER 120 HB2 -1.31 -0.00 0.11 -0.04 3.95 2.71 2yrnA9 SER 120 HB3 -0.46 0.09 0.01 -0.04 3.93 3.53 2yrnA9 ARG 121 H -0.12 0.13 -0.72 -0.55 8.46 7.20 2yrnA9 ARG 121 HA -0.04 -0.05 0.30 -0.75 4.34 3.79 2yrnA9 ARG 121 HB2 0.02 0.21 0.13 -0.04 1.90 2.22 2yrnA9 ARG 121 HB3 0.00 -0.02 0.02 -0.04 1.80 1.76 2yrnA9 ARG 121 HG2 -0.14 0.01 0.08 -0.04 1.67 1.59 2yrnA9 ARG 121 HG3 0.01 -0.08 0.19 -0.04 1.67 1.75 2yrnA9 ARG 121 HD2 -0.10 -0.04 0.05 -0.04 3.22 3.09 2yrnA9 ARG 121 HD3 -0.02 -0.01 0.04 -0.04 3.22 3.19 2yrnA9 TYR 122 H 0.15 0.32 -0.18 -0.55 8.29 8.02 2yrnA9 TYR 122 HA 0.02 0.03 0.25 -0.75 4.56 4.10 2yrnA9 TYR 122 HB2 0.02 -0.10 -0.00 -0.04 3.06 2.94 2yrnA9 TYR 122 HB3 0.06 0.11 0.08 -0.04 2.98 3.19 2yrnA9 TYR 122 HD2 0.05 -0.04 -0.21 -0.04 7.15 6.92 2yrnA9 TYR 122 HE2 0.02 0.11 -0.03 -0.04 6.85 6.91 2yrnA9 LYS 123 H 0.33 0.14 -0.28 -0.55 8.42 8.06 2yrnA9 LYS 123 HA -0.01 0.09 0.48 -0.75 4.32 4.13 2yrnA9 LYS 123 HB2 0.44 -0.02 0.04 -0.04 1.87 2.30 2yrnA9 LYS 123 HB3 0.48 -0.01 0.11 -0.04 1.79 2.33 2yrnA9 LYS 123 HG2 0.47 -0.09 -0.03 -0.04 1.46 1.77 2yrnA9 LYS 123 HG3 0.24 -0.08 -0.18 -0.04 1.46 1.40 2yrnA9 LYS 123 HD2 0.15 0.04 0.06 -0.04 1.69 1.90 2yrnA9 LYS 123 HD3 0.28 0.13 0.05 -0.04 1.68 2.10 2yrnA9 LYS 123 HE2 0.25 0.09 0.04 -0.04 2.99 3.34 2yrnA9 LYS 123 HE3 0.39 -0.09 0.00 -0.04 2.99 3.25 2yrnA9 GLN 124 H 0.13 0.62 0.04 -0.55 8.47 8.72 2yrnA9 GLN 124 HA 0.09 -0.17 0.37 -0.75 4.36 3.90 2yrnA9 GLN 124 HB2 0.00 0.09 0.06 -0.04 2.15 2.26 2yrnA9 GLN 124 HB3 -0.00 -0.06 -0.05 -0.04 2.02 1.86 2yrnA9 GLN 124 HG2 0.07 0.03 -0.04 -0.04 2.40 2.42 2yrnA9 GLN 124 HG3 -0.05 -0.07 -0.07 -0.04 2.39 2.16 2yrnA9 GLN 124 HE21 0.16 0.00 -0.02 -0.04 6.97 7.08 2yrnA9 GLN 124 HE22 0.10 -0.03 -0.00 -0.04 7.69 7.72 2yrnA9 GLN 125 H 0.03 -0.01 0.22 -0.55 8.47 8.17 2yrnA9 GLN 125 HA 0.00 -0.13 0.39 -0.75 4.36 3.87 2yrnA9 GLN 125 HB2 -0.01 -0.11 -0.30 -0.04 2.15 1.69 2yrnA9 GLN 125 HB3 -0.02 0.27 0.34 -0.04 2.02 2.57 2yrnA9 GLN 125 HG2 -0.01 -0.02 0.18 -0.04 2.40 2.51 2yrnA9 GLN 125 HG3 -0.00 -0.09 0.08 -0.04 2.39 2.33 2yrnA9 GLN 125 HE21 -0.00 -0.05 0.04 -0.04 6.97 6.91 2yrnA9 GLN 125 HE22 -0.01 -0.02 0.03 -0.04 7.69 7.65 2yrnA9 GLN 126 H 0.01 0.09 0.01 -0.55 8.47 8.02 2yrnA9 GLN 126 HA -0.05 0.21 0.88 -0.75 4.36 4.65 2yrnA9 GLN 126 HB2 -0.12 0.33 -0.03 -0.04 2.15 2.30 2yrnA9 GLN 126 HB3 -0.05 -0.11 0.26 -0.04 2.02 2.08 2yrnA9 GLN 126 HG2 -0.18 0.03 0.07 -0.04 2.40 2.28 2yrnA9 GLN 126 HG3 -0.27 -0.02 0.08 -0.04 2.39 2.15 2yrnA9 GLN 126 HE21 -0.02 -0.08 -0.00 -0.04 6.97 6.83 2yrnA9 GLN 126 HE22 -0.04 0.03 0.07 -0.04 7.69 7.71 2yrnA9 GLN 127 H -0.00 -0.01 -0.14 -0.55 8.47 7.78 2yrnA9 GLN 127 HA 0.01 0.26 0.95 -0.75 4.36 4.82 2yrnA9 GLN 127 HB2 0.02 -0.01 0.02 -0.04 2.15 2.14 2yrnA9 GLN 127 HB3 0.03 0.03 -0.03 -0.04 2.02 2.00 2yrnA9 GLN 127 HG2 0.01 -0.07 0.08 -0.04 2.40 2.38 2yrnA9 GLN 127 HG3 0.01 0.03 -0.01 -0.04 2.39 2.37 2yrnA9 GLN 127 HE21 0.02 -0.06 0.04 -0.04 6.97 6.93 2yrnA9 GLN 127 HE22 0.02 -0.00 0.01 -0.04 7.69 7.68 2yrnA9 GLN 128 H -0.00 -0.03 0.08 -0.55 8.47 7.97 2yrnA9 GLN 128 HA 0.00 0.19 0.79 -0.75 4.36 4.58 2yrnA9 GLN 128 HB2 -0.00 -0.00 -0.01 -0.04 2.15 2.09 2yrnA9 GLN 128 HB3 0.00 -0.02 0.04 -0.04 2.02 2.00 2yrnA9 GLN 128 HG2 0.00 -0.11 0.10 -0.04 2.40 2.35 2yrnA9 GLN 128 HG3 -0.00 0.12 0.09 -0.04 2.39 2.55 2yrnA9 GLN 128 HE21 -0.00 0.05 0.04 -0.04 6.97 7.01 2yrnA9 GLN 128 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.64 2yrnA9 PRO 129 HA -0.01 0.17 0.21 -0.51 4.44 4.30 2yrnA9 PRO 129 HB2 -0.00 0.00 0.07 -0.04 2.28 2.31 2yrnA9 PRO 129 HB3 -0.00 0.06 0.05 -0.04 2.02 2.09 2yrnA9 PRO 129 HG2 -0.00 -0.00 0.07 -0.04 2.03 2.05 2yrnA9 PRO 129 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 2yrnA9 PRO 129 HD2 -0.00 0.03 0.20 -0.04 3.68 3.87 2yrnA9 PRO 129 HD3 0.00 0.25 0.20 -0.04 3.65 4.06