============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 23 0.840 1.307 -12.244 10.154 -99.200 -91.000 PHE 34 1.000 1.433 1.260 -4.272 -99.200 -91.000 TYR 37 0.840 0.137 -1.643 -11.133 -99.200 -91.000 TYR 44 0.840 7.858 5.771 7.962 -99.200 -91.000 HIS 50 0.900 3.988 -1.489 22.928 -99.200 -91.000 PHE 57 1.000 -1.693 4.135 9.919 -99.200 -91.000 PHE 59 1.000 1.289 7.283 5.554 -99.200 -91.000 PHE 62 1.000 3.712 5.270 -6.399 -99.200 -91.000 HIS 63 0.900 11.716 8.116 -8.700 -99.200 -91.000 TYR 92 0.840 -2.242 14.443 8.948 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dnmA9 GLY 1 HA2 -0.00 -0.08 0.21 -0.51 4.01 3.62 2dnmA9 GLY 1 HA3 -0.00 -0.02 0.16 -0.51 4.01 3.63 2dnmA9 SER 2 H -0.00 0.16 0.08 -0.55 8.46 8.15 2dnmA9 SER 2 HA -0.00 0.18 0.98 -0.75 4.49 4.89 2dnmA9 SER 2 HB2 -0.00 -0.02 0.11 -0.04 3.95 4.00 2dnmA9 SER 2 HB3 -0.00 -0.03 -0.02 -0.04 3.93 3.84 2dnmA9 SER 3 H -0.00 0.32 0.15 -0.55 8.46 8.38 2dnmA9 SER 3 HA -0.00 0.06 0.47 -0.75 4.49 4.27 2dnmA9 SER 3 HB2 -0.00 0.21 -0.07 -0.04 3.95 4.04 2dnmA9 SER 3 HB3 -0.00 0.01 -0.13 -0.04 3.93 3.77 2dnmA9 GLY 4 H -0.00 0.16 0.04 -0.55 8.43 8.08 2dnmA9 GLY 4 HA2 -0.00 0.19 0.60 -0.51 4.01 4.29 2dnmA9 GLY 4 HA3 -0.00 0.03 0.35 -0.51 4.01 3.89 2dnmA9 SER 5 H -0.00 0.15 0.03 -0.55 8.46 8.09 2dnmA9 SER 5 HA 0.00 0.02 0.55 -0.75 4.49 4.31 2dnmA9 SER 5 HB2 0.00 0.01 -0.02 -0.04 3.95 3.91 2dnmA9 SER 5 HB3 0.00 -0.00 0.10 -0.04 3.93 3.98 2dnmA9 SER 6 H 0.01 0.11 0.26 -0.55 8.46 8.29 2dnmA9 SER 6 HA 0.01 0.09 0.58 -0.75 4.49 4.42 2dnmA9 SER 6 HB2 0.01 -0.08 0.19 -0.04 3.95 4.04 2dnmA9 SER 6 HB3 0.02 0.04 -0.04 -0.04 3.93 3.91 2dnmA9 GLY 7 H 0.01 -0.02 0.07 -0.55 8.43 7.94 2dnmA9 GLY 7 HA2 0.01 0.01 0.38 -0.51 4.01 3.90 2dnmA9 GLY 7 HA3 0.01 0.15 0.41 -0.51 4.01 4.07 2dnmA9 PRO 8 HA 0.03 0.13 0.37 -0.51 4.44 4.45 2dnmA9 PRO 8 HB2 0.02 0.03 0.24 -0.04 2.28 2.53 2dnmA9 PRO 8 HB3 0.02 0.01 0.11 -0.04 2.02 2.11 2dnmA9 PRO 8 HG2 0.01 0.05 0.03 -0.04 2.03 2.08 2dnmA9 PRO 8 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 2dnmA9 PRO 8 HD2 0.01 0.10 0.14 -0.04 3.68 3.89 2dnmA9 PRO 8 HD3 0.01 0.02 0.16 -0.04 3.65 3.81 2dnmA9 ASP 9 H 0.02 0.73 -0.55 -0.55 8.40 8.06 2dnmA9 ASP 9 HA 0.02 0.12 0.90 -0.75 4.63 4.92 2dnmA9 ASP 9 HB2 0.01 0.04 -0.04 -0.04 2.71 2.68 2dnmA9 ASP 9 HB3 0.01 0.02 -0.08 -0.04 2.70 2.60 2dnmA9 VAL 10 H 0.02 0.14 0.07 -0.55 8.24 7.92 2dnmA9 VAL 10 HA 0.02 0.10 0.48 -0.75 4.13 3.97 2dnmA9 VAL 10 HB 0.02 -0.02 0.22 -0.04 2.12 2.30 2dnmA9 VAL 10 HG13 -0.00 0.00 -0.05 -0.04 0.97 0.88 2dnmA9 VAL 10 HG23 0.06 0.01 0.03 -0.04 0.95 1.01 2dnmA9 ASP 11 H 0.00 0.46 0.31 -0.55 8.40 8.63 2dnmA9 ASP 11 HA -0.01 0.02 0.56 -0.75 4.63 4.45 2dnmA9 ASP 11 HB2 -0.01 -0.01 -0.07 -0.04 2.71 2.58 2dnmA9 ASP 11 HB3 -0.00 0.07 -0.10 -0.04 2.70 2.63 2dnmA9 GLY 12 H -0.02 0.12 0.09 -0.55 8.43 8.08 2dnmA9 GLY 12 HA2 -0.02 0.03 0.31 -0.51 4.01 3.81 2dnmA9 GLY 12 HA3 -0.02 0.04 0.34 -0.51 4.01 3.85 2dnmA9 MET 13 H -0.02 -0.05 -0.28 -0.55 8.47 7.58 2dnmA9 MET 13 HA -0.00 0.13 0.47 -0.75 4.52 4.36 2dnmA9 MET 13 HB2 -0.03 -0.11 0.06 -0.04 2.15 2.03 2dnmA9 MET 13 HB3 -0.01 0.19 0.02 -0.04 2.03 2.20 2dnmA9 MET 13 HG2 -0.00 0.12 0.05 -0.04 2.63 2.75 2dnmA9 MET 13 HG3 -0.03 -0.18 -0.06 -0.04 2.56 2.26 2dnmA9 MET 13 HE3 -0.22 -0.05 -0.04 -0.04 2.10 1.75 2dnmA9 ILE 14 H 0.00 0.11 0.06 -0.55 8.25 7.87 2dnmA9 ILE 14 HA -0.03 0.04 0.32 -0.75 4.18 3.76 2dnmA9 ILE 14 HB -0.06 -0.06 0.00 -0.04 1.89 1.74 2dnmA9 ILE 14 HG12 -0.02 0.02 -0.01 -0.04 1.49 1.44 2dnmA9 ILE 14 HG13 -0.07 -0.09 -0.04 -0.04 1.21 0.97 2dnmA9 ILE 14 HG23 -0.22 -0.01 -0.12 -0.04 0.93 0.54 2dnmA9 ILE 14 HD13 -0.05 0.03 0.03 -0.04 0.88 0.85 2dnmA9 THR 15 H -0.03 0.14 0.14 -0.55 8.28 7.99 2dnmA9 THR 15 HA 0.08 0.28 1.00 -0.75 4.39 5.00 2dnmA9 THR 15 HB 0.05 -0.05 0.11 -0.04 4.32 4.39 2dnmA9 THR 15 HG23 0.18 -0.02 -0.21 -0.04 1.22 1.13 2dnmA9 LEU 16 H 0.05 0.74 0.26 -0.55 8.37 8.88 2dnmA9 LEU 16 HA -0.09 0.05 0.76 -0.75 4.35 4.31 2dnmA9 LEU 16 HB2 -0.24 0.07 0.09 -0.04 1.64 1.51 2dnmA9 LEU 16 HB3 -0.18 0.06 -0.20 -0.04 1.64 1.28 2dnmA9 LEU 16 HG -0.61 -0.07 -0.20 -0.04 1.64 0.71 2dnmA9 LEU 16 HD13 -1.25 0.02 -0.10 -0.04 0.93 -0.44 2dnmA9 LEU 16 HD23 -0.22 0.01 -0.23 -0.04 0.89 0.41 2dnmA9 LYS 17 H -0.02 0.55 0.31 -0.55 8.42 8.70 2dnmA9 LYS 17 HA -0.20 0.28 1.05 -0.75 4.32 4.70 2dnmA9 LYS 17 HB2 -0.09 -0.15 0.17 -0.04 1.87 1.76 2dnmA9 LYS 17 HB3 -0.07 0.15 0.15 -0.04 1.79 1.98 2dnmA9 LYS 17 HG2 -0.16 -0.02 -0.24 -0.04 1.46 1.00 2dnmA9 LYS 17 HG3 -0.66 0.19 0.11 -0.04 1.46 1.06 2dnmA9 LYS 17 HD2 -0.12 -0.05 0.01 -0.04 1.69 1.49 2dnmA9 LYS 17 HD3 -0.09 -0.04 -0.03 -0.04 1.68 1.49 2dnmA9 LYS 17 HE2 -0.12 -0.01 -0.08 -0.04 2.99 2.74 2dnmA9 LYS 17 HE3 -0.38 0.01 -0.04 -0.04 2.99 2.54 2dnmA9 VAL 18 H -0.08 0.38 0.18 -0.55 8.24 8.18 2dnmA9 VAL 18 HA 0.06 0.31 1.05 -0.75 4.13 4.80 2dnmA9 VAL 18 HB 0.08 -0.07 0.01 -0.04 2.12 2.09 2dnmA9 VAL 18 HG13 0.01 0.03 -0.19 -0.04 0.97 0.79 2dnmA9 VAL 18 HG23 0.35 0.01 -0.29 -0.04 0.95 0.97 2dnmA9 ASP 19 H 0.02 0.48 0.19 -0.55 8.40 8.55 2dnmA9 ASP 19 HA 0.06 0.24 0.89 -0.75 4.63 5.06 2dnmA9 ASP 19 HB2 0.03 0.05 -0.01 -0.04 2.71 2.74 2dnmA9 ASP 19 HB3 0.03 -0.03 0.06 -0.04 2.70 2.72 2dnmA9 ASN 20 H 0.04 0.10 0.04 -0.55 8.53 8.17 2dnmA9 ASN 20 HA 0.01 0.03 0.27 -0.75 4.76 4.31 2dnmA9 ASN 20 HB2 0.01 0.01 -0.33 -0.04 2.88 2.53 2dnmA9 ASN 20 HB3 -0.00 0.02 0.15 -0.04 2.79 2.92 2dnmA9 ASN 20 HD21 0.00 -0.04 -0.43 -0.04 7.03 6.52 2dnmA9 ASN 20 HD22 0.01 -0.01 -0.10 -0.04 7.74 7.60 2dnmA9 LEU 21 H -0.00 0.16 -0.07 -0.55 8.37 7.91 2dnmA9 LEU 21 HA -0.03 0.10 0.83 -0.75 4.35 4.48 2dnmA9 LEU 21 HB2 -0.03 0.15 0.05 -0.04 1.64 1.77 2dnmA9 LEU 21 HB3 -0.03 -0.03 -0.14 -0.04 1.64 1.39 2dnmA9 LEU 21 HG -0.01 0.02 -0.56 -0.04 1.64 1.05 2dnmA9 LEU 21 HD13 0.01 0.01 -0.22 -0.04 0.93 0.68 2dnmA9 LEU 21 HD23 -0.03 -0.03 -0.16 -0.04 0.89 0.63 2dnmA9 THR 22 H -0.06 0.14 0.07 -0.55 8.28 7.88 2dnmA9 THR 22 HA 0.01 0.16 0.48 -0.75 4.39 4.29 2dnmA9 THR 22 HB -0.02 0.10 0.05 -0.04 4.32 4.41 2dnmA9 THR 22 HG23 -0.14 -0.01 0.04 -0.04 1.22 1.07 2dnmA9 TYR 23 H 0.20 0.14 0.12 -0.55 8.29 8.20 2dnmA9 TYR 23 HA -0.03 0.14 0.31 -0.75 4.56 4.22 2dnmA9 TYR 23 HB2 -0.02 0.05 0.05 -0.04 3.06 3.10 2dnmA9 TYR 23 HB3 -0.02 0.02 0.15 -0.04 2.98 3.09 2dnmA9 TYR 23 HD2 -0.02 0.05 -0.07 -0.04 7.15 7.07 2dnmA9 TYR 23 HE2 -0.01 0.03 -0.01 -0.04 6.85 6.82 2dnmA9 ARG 24 H -1.65 -0.03 -0.29 -0.55 8.46 5.93 2dnmA9 ARG 24 HA -0.37 0.01 0.30 -0.75 4.34 3.52 2dnmA9 ARG 24 HB2 -0.53 -0.08 -0.00 -0.04 1.90 1.25 2dnmA9 ARG 24 HB3 -0.27 -0.00 -0.09 -0.04 1.80 1.39 2dnmA9 ARG 24 HG2 -0.39 0.03 0.04 -0.04 1.67 1.31 2dnmA9 ARG 24 HG3 -0.97 -0.03 0.02 -0.04 1.67 0.64 2dnmA9 ARG 24 HD2 -0.09 -0.00 -0.00 -0.04 3.22 3.08 2dnmA9 ARG 24 HD3 -0.17 -0.01 -0.02 -0.04 3.22 2.98 2dnmA9 THR 25 H -0.20 0.27 -0.38 -0.55 8.28 7.42 2dnmA9 THR 25 HA -0.09 -0.16 0.28 -0.75 4.39 3.67 2dnmA9 THR 25 HB -0.06 0.20 -0.18 -0.04 4.32 4.23 2dnmA9 THR 25 HG23 -0.03 -0.01 -0.22 -0.04 1.22 0.91 2dnmA9 SER 26 H -0.04 0.04 0.18 -0.55 8.46 8.09 2dnmA9 SER 26 HA -0.02 0.27 0.60 -0.75 4.49 4.59 2dnmA9 SER 26 HB2 -0.02 0.02 0.16 -0.04 3.95 4.07 2dnmA9 SER 26 HB3 -0.03 0.37 -0.14 -0.04 3.93 4.09 2dnmA9 PRO 27 HA 0.01 0.08 0.27 -0.51 4.44 4.29 2dnmA9 PRO 27 HB2 -0.01 0.01 0.02 -0.04 2.28 2.26 2dnmA9 PRO 27 HB3 -0.00 0.10 0.07 -0.04 2.02 2.14 2dnmA9 PRO 27 HG2 -0.02 0.07 0.09 -0.04 2.03 2.13 2dnmA9 PRO 27 HG3 -0.03 0.08 0.06 -0.04 2.03 2.11 2dnmA9 PRO 27 HD2 -0.02 0.13 0.23 -0.04 3.68 3.98 2dnmA9 PRO 27 HD3 -0.02 0.24 0.15 -0.04 3.65 3.98 2dnmA9 ASP 28 H -0.01 0.11 -0.41 -0.55 8.40 7.54 2dnmA9 ASP 28 HA -0.01 0.13 0.46 -0.75 4.63 4.46 2dnmA9 ASP 28 HB2 -0.01 0.04 0.07 -0.04 2.71 2.77 2dnmA9 ASP 28 HB3 -0.02 -0.07 0.10 -0.04 2.70 2.67 2dnmA9 SER 29 H -0.02 0.12 -0.00 -0.55 8.46 8.00 2dnmA9 SER 29 HA -0.03 0.06 0.36 -0.75 4.49 4.12 2dnmA9 SER 29 HB2 -0.04 -0.06 0.16 -0.04 3.95 3.96 2dnmA9 SER 29 HB3 -0.05 0.04 -0.02 -0.04 3.93 3.86 2dnmA9 LEU 30 H -0.02 0.68 -0.22 -0.55 8.37 8.26 2dnmA9 LEU 30 HA -0.08 0.05 0.35 -0.75 4.35 3.92 2dnmA9 LEU 30 HB2 -0.01 -0.03 -0.09 -0.04 1.64 1.47 2dnmA9 LEU 30 HB3 0.02 0.05 -0.12 -0.04 1.64 1.55 2dnmA9 LEU 30 HG 0.09 -0.00 -0.20 -0.04 1.64 1.49 2dnmA9 LEU 30 HD13 -0.03 0.00 -0.09 -0.04 0.93 0.77 2dnmA9 LEU 30 HD23 0.08 -0.00 -0.21 -0.04 0.89 0.72 2dnmA9 ARG 31 H 0.00 0.36 -0.39 -0.55 8.46 7.88 2dnmA9 ARG 31 HA 0.06 0.01 0.43 -0.75 4.34 4.09 2dnmA9 ARG 31 HB2 0.02 -0.02 0.15 -0.04 1.90 2.01 2dnmA9 ARG 31 HB3 0.01 0.16 0.33 -0.04 1.80 2.26 2dnmA9 ARG 31 HG2 0.01 -0.01 -0.34 -0.04 1.67 1.28 2dnmA9 ARG 31 HG3 0.01 -0.07 0.03 -0.04 1.67 1.60 2dnmA9 ARG 31 HD2 0.00 -0.02 0.00 -0.04 3.22 3.17 2dnmA9 ARG 31 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.13 2dnmA9 ARG 32 H -0.01 0.51 -0.16 -0.55 8.46 8.24 2dnmA9 ARG 32 HA 0.01 0.02 0.47 -0.75 4.34 4.08 2dnmA9 ARG 32 HB2 -0.01 -0.00 0.04 -0.04 1.90 1.89 2dnmA9 ARG 32 HB3 -0.03 0.12 0.06 -0.04 1.80 1.91 2dnmA9 ARG 32 HG2 -0.02 0.02 -0.15 -0.04 1.67 1.48 2dnmA9 ARG 32 HG3 -0.01 -0.03 -0.01 -0.04 1.67 1.58 2dnmA9 ARG 32 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.10 2dnmA9 ARG 32 HD3 -0.02 -0.01 -0.05 -0.04 3.22 3.10 2dnmA9 VAL 33 H -0.08 0.37 -0.33 -0.55 8.24 7.65 2dnmA9 VAL 33 HA -0.09 0.01 0.30 -0.75 4.13 3.60 2dnmA9 VAL 33 HB -0.43 0.29 0.11 -0.04 2.12 2.06 2dnmA9 VAL 33 HG13 -0.77 -0.01 -0.14 -0.04 0.97 0.01 2dnmA9 VAL 33 HG23 -0.15 0.02 0.01 -0.04 0.95 0.80 2dnmA9 PHE 34 H -0.02 0.24 -0.45 -0.55 8.34 7.55 2dnmA9 PHE 34 HA 0.27 0.16 0.77 -0.75 4.62 5.06 2dnmA9 PHE 34 HB2 -0.06 0.08 -0.01 -0.04 3.15 3.12 2dnmA9 PHE 34 HB3 0.15 -0.03 0.00 -0.04 3.06 3.13 2dnmA9 PHE 34 HD2 0.09 0.03 -0.07 -0.04 7.28 7.29 2dnmA9 PHE 34 HE2 0.08 0.02 -0.16 -0.04 7.38 7.28 2dnmA9 PHE 34 HZ 0.07 -0.02 -0.22 -0.04 7.32 7.11 2dnmA9 GLU 35 H 0.12 0.23 -0.15 -0.55 8.60 8.25 2dnmA9 GLU 35 HA 0.08 0.04 0.05 -0.75 4.29 3.70 2dnmA9 GLU 35 HB2 0.04 0.26 0.14 -0.04 2.09 2.48 2dnmA9 GLU 35 HB3 0.02 0.03 0.02 -0.04 1.99 2.02 2dnmA9 GLU 35 HG2 0.02 -0.12 -0.01 -0.04 2.34 2.19 2dnmA9 GLU 35 HG3 0.01 -0.03 -0.06 -0.04 2.34 2.22 2dnmA9 LYS 36 H 0.10 0.42 -0.56 -0.55 8.42 7.82 2dnmA9 LYS 36 HA -0.09 -0.01 0.27 -0.75 4.32 3.72 2dnmA9 LYS 36 HB2 -0.30 0.09 -0.08 -0.04 1.87 1.54 2dnmA9 LYS 36 HB3 -0.40 -0.05 0.01 -0.04 1.79 1.31 2dnmA9 LYS 36 HG2 -0.07 -0.09 -0.03 -0.04 1.46 1.23 2dnmA9 LYS 36 HG3 -0.01 0.33 -0.02 -0.04 1.46 1.72 2dnmA9 LYS 36 HD2 -0.02 0.06 -0.02 -0.04 1.69 1.67 2dnmA9 LYS 36 HD3 -0.08 -0.07 -0.03 -0.04 1.68 1.47 2dnmA9 LYS 36 HE2 -0.03 -0.07 -0.12 -0.04 2.99 2.74 2dnmA9 LYS 36 HE3 0.00 0.06 -0.09 -0.04 2.99 2.92 2dnmA9 TYR 37 H 0.35 0.50 -0.59 -0.55 8.29 8.00 2dnmA9 TYR 37 HA 0.07 0.15 0.91 -0.75 4.56 4.94 2dnmA9 TYR 37 HB2 0.19 -0.01 0.11 -0.04 3.06 3.31 2dnmA9 TYR 37 HB3 0.11 -0.08 0.02 -0.04 2.98 2.98 2dnmA9 TYR 37 HD2 0.12 0.03 -0.03 -0.04 7.15 7.23 2dnmA9 TYR 37 HE2 0.05 0.11 -0.01 -0.04 6.85 6.97 2dnmA9 GLY 38 H 0.34 0.63 0.16 -0.55 8.43 9.01 2dnmA9 GLY 38 HA2 0.12 0.10 0.85 -0.51 4.01 4.57 2dnmA9 GLY 38 HA3 0.20 -0.11 0.26 -0.51 4.01 3.85 2dnmA9 ARG 39 H 0.05 0.08 0.09 -0.55 8.46 8.13 2dnmA9 ARG 39 HA 0.01 0.05 0.32 -0.75 4.34 3.97 2dnmA9 ARG 39 HB2 0.05 -0.07 0.04 -0.04 1.90 1.88 2dnmA9 ARG 39 HB3 0.05 0.06 -0.07 -0.04 1.80 1.79 2dnmA9 ARG 39 HG2 0.01 0.05 0.04 -0.04 1.67 1.73 2dnmA9 ARG 39 HG3 0.01 -0.00 0.06 -0.04 1.67 1.69 2dnmA9 ARG 39 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.11 2dnmA9 ARG 39 HD3 0.01 0.03 -0.02 -0.04 3.22 3.20 2dnmA9 VAL 40 H -0.02 0.12 0.11 -0.55 8.24 7.90 2dnmA9 VAL 40 HA -0.35 0.22 0.87 -0.75 4.13 4.12 2dnmA9 VAL 40 HB -0.02 -0.05 0.16 -0.04 2.12 2.17 2dnmA9 VAL 40 HG13 -0.03 0.00 -0.21 -0.04 0.97 0.68 2dnmA9 VAL 40 HG23 -0.03 0.01 0.03 -0.04 0.95 0.92 2dnmA9 GLY 41 H -0.20 0.38 0.13 -0.55 8.43 8.19 2dnmA9 GLY 41 HA2 -0.05 0.01 0.28 -0.51 4.01 3.73 2dnmA9 GLY 41 HA3 -0.23 0.03 0.13 -0.51 4.01 3.43 2dnmA9 ASP 42 H -0.05 0.28 -0.04 -0.55 8.40 8.04 2dnmA9 ASP 42 HA 0.02 0.12 0.53 -0.75 4.63 4.54 2dnmA9 ASP 42 HB2 0.04 -0.07 -0.06 -0.04 2.71 2.57 2dnmA9 ASP 42 HB3 0.05 0.02 0.01 -0.04 2.70 2.73 2dnmA9 VAL 43 H 0.05 0.21 0.13 -0.55 8.24 8.07 2dnmA9 VAL 43 HA 0.13 0.20 1.08 -0.75 4.13 4.79 2dnmA9 VAL 43 HB 0.04 -0.04 0.12 -0.04 2.12 2.20 2dnmA9 VAL 43 HG13 0.09 -0.00 -0.12 -0.04 0.97 0.90 2dnmA9 VAL 43 HG23 0.04 -0.02 -0.17 -0.04 0.95 0.76 2dnmA9 TYR 44 H 0.26 0.59 0.30 -0.55 8.29 8.89 2dnmA9 TYR 44 HA 0.07 0.15 0.97 -0.75 4.56 4.99 2dnmA9 TYR 44 HB2 0.07 -0.01 -0.10 -0.04 3.06 2.97 2dnmA9 TYR 44 HB3 0.17 0.03 0.13 -0.04 2.98 3.26 2dnmA9 TYR 44 HD2 0.09 0.00 -0.34 -0.04 7.15 6.86 2dnmA9 TYR 44 HE2 0.04 -0.03 -0.12 -0.04 6.85 6.70 2dnmA9 ILE 45 H -0.17 0.20 0.05 -0.55 8.25 7.77 2dnmA9 ILE 45 HA 0.24 0.21 0.98 -0.75 4.18 4.86 2dnmA9 ILE 45 HB -0.01 -0.02 0.06 -0.04 1.89 1.88 2dnmA9 ILE 45 HG12 0.07 0.06 -0.24 -0.04 1.49 1.34 2dnmA9 ILE 45 HG13 0.07 -0.14 -0.63 -0.04 1.21 0.47 2dnmA9 ILE 45 HG23 0.01 0.05 -0.23 -0.04 0.93 0.72 2dnmA9 ILE 45 HD13 0.00 -0.00 -0.24 -0.04 0.88 0.60 2dnmA9 PRO 46 HA 0.38 -0.03 0.38 -0.51 4.44 4.66 2dnmA9 PRO 46 HB2 0.01 -0.03 0.13 -0.04 2.28 2.35 2dnmA9 PRO 46 HB3 0.31 0.04 0.07 -0.04 2.02 2.40 2dnmA9 PRO 46 HG2 0.81 0.04 0.01 -0.04 2.03 2.84 2dnmA9 PRO 46 HG3 0.48 0.00 0.01 -0.04 2.03 2.48 2dnmA9 PRO 46 HD2 0.25 0.39 0.39 -0.04 3.68 4.68 2dnmA9 PRO 46 HD3 0.65 0.11 -0.02 -0.04 3.65 4.34 2dnmA9 ARG 47 H 0.10 0.04 0.17 -0.55 8.46 8.21 2dnmA9 ARG 47 HA -0.02 0.10 0.43 -0.75 4.34 4.10 2dnmA9 ARG 47 HB2 0.02 -0.00 0.03 -0.04 1.90 1.90 2dnmA9 ARG 47 HB3 -0.01 0.03 0.08 -0.04 1.80 1.85 2dnmA9 ARG 47 HG2 -0.03 0.01 -0.15 -0.04 1.67 1.46 2dnmA9 ARG 47 HG3 -0.02 0.10 -0.01 -0.04 1.67 1.69 2dnmA9 ARG 47 HD2 -0.02 0.04 -0.01 -0.04 3.22 3.19 2dnmA9 ARG 47 HD3 -0.04 -0.03 -0.01 -0.04 3.22 3.10 2dnmA9 GLU 48 H -0.03 0.26 0.17 -0.55 8.60 8.46 2dnmA9 GLU 48 HA 0.02 0.08 0.55 -0.75 4.29 4.18 2dnmA9 GLU 48 HB2 -0.09 0.08 0.17 -0.04 2.09 2.21 2dnmA9 GLU 48 HB3 -0.05 -0.25 0.10 -0.04 1.99 1.75 2dnmA9 GLU 48 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.28 2dnmA9 GLU 48 HG3 -0.04 0.25 -0.15 -0.04 2.34 2.36 2dnmA9 PRO 49 HA 0.09 0.07 0.34 -0.51 4.44 4.44 2dnmA9 PRO 49 HB2 0.24 -0.04 0.04 -0.04 2.28 2.47 2dnmA9 PRO 49 HB3 0.09 0.04 0.10 -0.04 2.02 2.21 2dnmA9 PRO 49 HG2 0.12 0.02 0.10 -0.04 2.03 2.23 2dnmA9 PRO 49 HG3 0.09 0.06 0.11 -0.04 2.03 2.25 2dnmA9 PRO 49 HD2 0.10 0.04 0.22 -0.04 3.68 4.00 2dnmA9 PRO 49 HD3 0.07 0.18 0.22 -0.04 3.65 4.08 2dnmA9 HIS 50 H 0.17 -0.09 -0.36 -0.55 8.41 7.59 2dnmA9 HIS 50 HA 0.01 0.23 0.85 -0.75 4.63 4.97 2dnmA9 HIS 50 HB2 0.01 0.00 -0.02 -0.04 3.26 3.22 2dnmA9 HIS 50 HB3 0.01 0.05 -0.11 -0.04 3.20 3.11 2dnmA9 HIS 50 HD2 0.00 0.03 -0.04 -0.04 6.97 6.91 2dnmA9 HIS 50 HE1 0.01 0.04 0.04 -0.04 7.75 7.79 2dnmA9 THR 51 H -1.18 -0.03 0.08 -0.55 8.28 6.60 2dnmA9 THR 51 HA -0.22 0.06 0.40 -0.75 4.39 3.87 2dnmA9 THR 51 HB -0.18 0.03 0.06 -0.04 4.32 4.18 2dnmA9 THR 51 HG23 -0.56 0.01 0.07 -0.04 1.22 0.70 2dnmA9 LYS 52 H -0.08 0.11 0.15 -0.55 8.42 8.04 2dnmA9 LYS 52 HA -0.04 0.20 0.57 -0.75 4.32 4.30 2dnmA9 LYS 52 HB2 -0.03 -0.05 0.18 -0.04 1.87 1.92 2dnmA9 LYS 52 HB3 -0.03 0.02 0.26 -0.04 1.79 2.00 2dnmA9 LYS 52 HG2 -0.02 0.06 0.03 -0.04 1.46 1.49 2dnmA9 LYS 52 HG3 -0.02 -0.03 0.07 -0.04 1.46 1.44 2dnmA9 LYS 52 HD2 -0.02 -0.03 0.05 -0.04 1.69 1.64 2dnmA9 LYS 52 HD3 -0.02 0.04 0.06 -0.04 1.68 1.71 2dnmA9 LYS 52 HE2 -0.01 0.11 -0.03 -0.04 2.99 3.02 2dnmA9 LYS 52 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 2dnmA9 ALA 53 H -0.08 0.18 -0.89 -0.55 8.40 7.06 2dnmA9 ALA 53 HA -0.02 0.27 0.92 -0.75 4.34 4.76 2dnmA9 ALA 53 HB3 -0.04 -0.02 -0.03 -0.04 1.41 1.28 2dnmA9 PRO 54 HA -0.06 0.27 0.51 -0.51 4.44 4.65 2dnmA9 PRO 54 HB2 -0.07 -0.03 -0.19 -0.04 2.28 1.95 2dnmA9 PRO 54 HB3 -0.03 0.05 -0.10 -0.04 2.02 1.90 2dnmA9 PRO 54 HG2 -0.01 0.01 -0.11 -0.04 2.03 1.88 2dnmA9 PRO 54 HG3 -0.01 0.13 -0.05 -0.04 2.03 2.06 2dnmA9 PRO 54 HD2 0.01 0.02 0.19 -0.04 3.68 3.86 2dnmA9 PRO 54 HD3 -0.01 0.20 0.18 -0.04 3.65 3.98 2dnmA9 ARG 55 H -0.20 0.39 0.14 -0.55 8.46 8.23 2dnmA9 ARG 55 HA -0.09 0.09 0.51 -0.75 4.34 4.10 2dnmA9 ARG 55 HB2 -0.63 0.02 0.16 -0.04 1.90 1.41 2dnmA9 ARG 55 HB3 -0.21 -0.05 0.01 -0.04 1.80 1.51 2dnmA9 ARG 55 HG2 -0.04 -0.02 -0.02 -0.04 1.67 1.54 2dnmA9 ARG 55 HG3 -0.10 0.16 -0.10 -0.04 1.67 1.60 2dnmA9 ARG 55 HD2 0.08 0.02 0.00 -0.04 3.22 3.28 2dnmA9 ARG 55 HD3 0.09 -0.02 0.00 -0.04 3.22 3.25 2dnmA9 GLY 56 H -0.34 0.17 0.01 -0.55 8.43 7.73 2dnmA9 GLY 56 HA2 -0.06 0.28 0.31 -0.51 4.01 4.04 2dnmA9 GLY 56 HA3 -0.05 0.05 0.57 -0.51 4.01 4.07 2dnmA9 PHE 57 H -0.56 0.06 0.13 -0.55 8.34 7.42 2dnmA9 PHE 57 HA -0.06 0.36 0.98 -0.75 4.62 5.14 2dnmA9 PHE 57 HB2 -0.19 0.07 0.06 -0.04 3.15 3.05 2dnmA9 PHE 57 HB3 -0.04 -0.07 0.07 -0.04 3.06 2.97 2dnmA9 PHE 57 HD2 0.03 0.03 -0.19 -0.04 7.28 7.11 2dnmA9 PHE 57 HE2 0.17 0.01 -0.02 -0.04 7.38 7.50 2dnmA9 PHE 57 HZ 0.12 0.03 -0.01 -0.04 7.32 7.42 2dnmA9 ALA 58 H -0.05 0.49 0.40 -0.55 8.40 8.69 2dnmA9 ALA 58 HA 0.23 0.12 0.77 -0.75 4.34 4.72 2dnmA9 ALA 58 HB3 0.11 0.00 0.05 -0.04 1.41 1.54 2dnmA9 PHE 59 H 0.38 0.63 0.33 -0.55 8.34 9.14 2dnmA9 PHE 59 HA 0.13 0.30 0.98 -0.75 4.62 5.27 2dnmA9 PHE 59 HB2 0.05 -0.04 0.06 -0.04 3.15 3.17 2dnmA9 PHE 59 HB3 0.04 0.00 -0.06 -0.04 3.06 3.01 2dnmA9 PHE 59 HD2 0.08 0.01 -0.14 -0.04 7.28 7.19 2dnmA9 PHE 59 HE2 0.17 -0.01 -0.11 -0.04 7.38 7.38 2dnmA9 PHE 59 HZ -0.07 -0.02 -0.10 -0.04 7.32 7.10 2dnmA9 VAL 60 H 0.21 0.79 0.33 -0.55 8.24 9.02 2dnmA9 VAL 60 HA 0.18 0.22 1.19 -0.75 4.13 4.96 2dnmA9 VAL 60 HB 0.22 -0.04 0.11 -0.04 2.12 2.37 2dnmA9 VAL 60 HG13 0.02 0.04 -0.08 -0.04 0.97 0.91 2dnmA9 VAL 60 HG23 0.39 0.00 -0.14 -0.04 0.95 1.16 2dnmA9 ARG 61 H 0.08 0.64 0.36 -0.55 8.46 8.99 2dnmA9 ARG 61 HA 0.15 0.29 0.81 -0.75 4.34 4.84 2dnmA9 ARG 61 HB2 0.01 -0.06 0.16 -0.04 1.90 1.98 2dnmA9 ARG 61 HB3 -0.02 0.06 0.00 -0.04 1.80 1.81 2dnmA9 ARG 61 HG2 0.02 0.16 -0.04 -0.04 1.67 1.78 2dnmA9 ARG 61 HG3 0.06 -0.05 -0.11 -0.04 1.67 1.53 2dnmA9 ARG 61 HD2 0.01 -0.01 -0.08 -0.04 3.22 3.10 2dnmA9 ARG 61 HD3 0.02 -0.03 -0.08 -0.04 3.22 3.08 2dnmA9 PHE 62 H 0.20 0.56 0.18 -0.55 8.34 8.73 2dnmA9 PHE 62 HA -0.05 0.17 0.97 -0.75 4.62 4.96 2dnmA9 PHE 62 HB2 -0.07 0.07 0.04 -0.04 3.15 3.15 2dnmA9 PHE 62 HB3 -0.02 -0.23 0.21 -0.04 3.06 2.98 2dnmA9 PHE 62 HD2 -0.09 -0.05 -0.23 -0.04 7.28 6.87 2dnmA9 PHE 62 HE2 -0.39 0.00 -0.12 -0.04 7.38 6.84 2dnmA9 PHE 62 HZ -1.43 0.01 -0.10 -0.04 7.32 5.75 2dnmA9 HIS 63 H 0.26 0.08 0.19 -0.55 8.41 8.40 2dnmA9 HIS 63 HA 0.05 0.23 0.91 -0.75 4.63 5.07 2dnmA9 HIS 63 HB2 0.05 -0.03 0.11 -0.04 3.26 3.36 2dnmA9 HIS 63 HB3 0.04 0.01 -0.03 -0.04 3.20 3.18 2dnmA9 HIS 63 HD2 -0.02 0.04 -0.21 -0.04 6.97 6.74 2dnmA9 HIS 63 HE1 0.01 0.01 -0.04 -0.04 7.75 7.68 2dnmA9 ASP 64 H 0.21 0.00 0.20 -0.55 8.40 8.27 2dnmA9 ASP 64 HA 0.07 0.35 0.93 -0.75 4.63 5.23 2dnmA9 ASP 64 HB2 0.10 -0.01 0.05 -0.04 2.71 2.80 2dnmA9 ASP 64 HB3 0.05 -0.15 0.09 -0.04 2.70 2.65 2dnmA9 ARG 65 H 0.02 0.21 0.18 -0.55 8.46 8.31 2dnmA9 ARG 65 HA -0.06 0.16 0.66 -0.75 4.34 4.35 2dnmA9 ARG 65 HB2 -0.02 0.12 0.13 -0.04 1.90 2.09 2dnmA9 ARG 65 HB3 -0.01 -0.04 0.17 -0.04 1.80 1.87 2dnmA9 ARG 65 HG2 -0.05 -0.06 -0.11 -0.04 1.67 1.40 2dnmA9 ARG 65 HG3 -0.05 0.04 0.04 -0.04 1.67 1.65 2dnmA9 ARG 65 HD2 -0.02 -0.02 0.00 -0.04 3.22 3.14 2dnmA9 ARG 65 HD3 -0.03 0.03 -0.01 -0.04 3.22 3.17 2dnmA9 ARG 66 H 0.00 0.14 0.11 -0.55 8.46 8.16 2dnmA9 ARG 66 HA -0.01 0.10 0.34 -0.75 4.34 4.01 2dnmA9 ARG 66 HB2 0.01 0.02 0.15 -0.04 1.90 2.04 2dnmA9 ARG 66 HB3 0.03 -0.03 0.03 -0.04 1.80 1.79 2dnmA9 ARG 66 HG2 0.02 0.03 -0.08 -0.04 1.67 1.60 2dnmA9 ARG 66 HG3 0.01 0.03 0.05 -0.04 1.67 1.72 2dnmA9 ARG 66 HD2 0.02 -0.00 0.02 -0.04 3.22 3.21 2dnmA9 ARG 66 HD3 0.03 0.01 -0.03 -0.04 3.22 3.18 2dnmA9 ASP 67 H 0.04 -0.03 -0.56 -0.55 8.40 7.31 2dnmA9 ASP 67 HA 0.08 0.10 0.35 -0.75 4.63 4.41 2dnmA9 ASP 67 HB2 0.18 -0.03 0.03 -0.04 2.71 2.85 2dnmA9 ASP 67 HB3 0.25 0.09 -0.06 -0.04 2.70 2.93 2dnmA9 ALA 68 H -0.11 0.19 -0.07 -0.55 8.40 7.87 2dnmA9 ALA 68 HA -0.79 0.02 0.32 -0.75 4.34 3.14 2dnmA9 ALA 68 HB3 -0.56 0.02 0.08 -0.04 1.41 0.92 2dnmA9 GLN 69 H -0.13 0.55 -0.23 -0.55 8.47 8.11 2dnmA9 GLN 69 HA -0.11 -0.01 0.35 -0.75 4.36 3.85 2dnmA9 GLN 69 HB2 -0.05 0.08 0.05 -0.04 2.15 2.19 2dnmA9 GLN 69 HB3 -0.04 0.02 -0.04 -0.04 2.02 1.91 2dnmA9 GLN 69 HG2 -0.07 -0.00 0.03 -0.04 2.40 2.31 2dnmA9 GLN 69 HG3 -0.06 -0.05 -0.07 -0.04 2.39 2.17 2dnmA9 GLN 69 HE21 -0.03 0.01 -0.00 -0.04 6.97 6.91 2dnmA9 GLN 69 HE22 -0.02 0.01 -0.00 -0.04 7.69 7.63 2dnmA9 ASP 70 H -0.05 0.47 -0.16 -0.55 8.40 8.11 2dnmA9 ASP 70 HA -0.02 0.01 0.46 -0.75 4.63 4.32 2dnmA9 ASP 70 HB2 0.03 0.10 0.25 -0.04 2.71 3.05 2dnmA9 ASP 70 HB3 0.05 -0.01 -0.00 -0.04 2.70 2.69 2dnmA9 ALA 71 H -0.08 0.68 0.09 -0.55 8.40 8.54 2dnmA9 ALA 71 HA -0.66 0.00 0.33 -0.75 4.34 3.26 2dnmA9 ALA 71 HB3 0.01 -0.02 0.05 -0.04 1.41 1.41 2dnmA9 GLU 72 H -0.16 0.61 -0.39 -0.55 8.60 8.11 2dnmA9 GLU 72 HA -0.03 0.00 0.39 -0.75 4.29 3.90 2dnmA9 GLU 72 HB2 -0.16 -0.03 0.08 -0.04 2.09 1.93 2dnmA9 GLU 72 HB3 -0.10 0.08 0.24 -0.04 1.99 2.18 2dnmA9 GLU 72 HG2 -0.04 0.08 -0.11 -0.04 2.34 2.23 2dnmA9 GLU 72 HG3 -0.06 -0.07 0.15 -0.04 2.34 2.31 2dnmA9 ALA 73 H -0.06 0.37 0.11 -0.55 8.40 8.27 2dnmA9 ALA 73 HA -0.02 0.01 0.36 -0.75 4.34 3.93 2dnmA9 ALA 73 HB3 -0.02 0.02 0.12 -0.04 1.41 1.48 2dnmA9 ALA 74 H -0.05 0.48 -0.24 -0.55 8.40 8.05 2dnmA9 ALA 74 HA 0.02 -0.07 0.29 -0.75 4.34 3.82 2dnmA9 ALA 74 HB3 -0.05 0.02 -0.00 -0.04 1.41 1.34 2dnmA9 MET 75 H -0.05 0.51 -0.20 -0.55 8.47 8.18 2dnmA9 MET 75 HA 0.02 -0.06 0.52 -0.75 4.52 4.25 2dnmA9 MET 75 HB2 0.05 0.13 0.30 -0.04 2.15 2.59 2dnmA9 MET 75 HB3 0.02 -0.15 0.03 -0.04 2.03 1.90 2dnmA9 MET 75 HG2 0.01 -0.06 -0.02 -0.04 2.63 2.52 2dnmA9 MET 75 HG3 -0.03 0.18 0.07 -0.04 2.56 2.74 2dnmA9 MET 75 HE3 -0.08 -0.01 -0.04 -0.04 2.10 1.92 2dnmA9 ASP 76 H 0.01 0.43 0.22 -0.55 8.40 8.51 2dnmA9 ASP 76 HA 0.01 -0.20 0.44 -0.75 4.63 4.13 2dnmA9 ASP 76 HB2 0.00 0.10 0.08 -0.04 2.71 2.86 2dnmA9 ASP 76 HB3 -0.01 0.08 0.01 -0.04 2.70 2.74 2dnmA9 GLY 77 H 0.01 0.00 0.27 -0.55 8.43 8.17 2dnmA9 GLY 77 HA2 0.00 -0.12 0.35 -0.51 4.01 3.73 2dnmA9 GLY 77 HA3 0.00 0.16 0.92 -0.51 4.01 4.59 2dnmA9 ALA 78 H 0.01 -0.05 0.26 -0.55 8.40 8.07 2dnmA9 ALA 78 HA 0.01 0.20 0.97 -0.75 4.34 4.77 2dnmA9 ALA 78 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 2dnmA9 GLU 79 H 0.01 0.21 0.15 -0.55 8.60 8.42 2dnmA9 GLU 79 HA 0.00 0.21 0.95 -0.75 4.29 4.69 2dnmA9 GLU 79 HB2 0.00 0.04 -0.03 -0.04 2.09 2.06 2dnmA9 GLU 79 HB3 0.00 0.00 0.19 -0.04 1.99 2.15 2dnmA9 GLU 79 HG2 -0.00 -0.07 -0.22 -0.04 2.34 2.01 2dnmA9 GLU 79 HG3 0.00 0.01 -0.08 -0.04 2.34 2.23 2dnmA9 LEU 80 H -0.00 0.71 0.30 -0.55 8.37 8.82 2dnmA9 LEU 80 HA -0.01 0.07 0.73 -0.75 4.35 4.39 2dnmA9 LEU 80 HB2 -0.01 0.01 -0.03 -0.04 1.64 1.56 2dnmA9 LEU 80 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.58 2dnmA9 LEU 80 HG -0.00 0.17 -0.34 -0.04 1.64 1.42 2dnmA9 LEU 80 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.82 2dnmA9 LEU 80 HD23 -0.01 -0.01 0.11 -0.04 0.89 0.94 2dnmA9 ASP 81 H -0.02 0.19 0.17 -0.55 8.40 8.19 2dnmA9 ASP 81 HA -0.02 0.03 0.34 -0.75 4.63 4.22 2dnmA9 ASP 81 HB2 -0.02 0.16 -0.33 -0.04 2.71 2.47 2dnmA9 ASP 81 HB3 -0.02 0.01 0.23 -0.04 2.70 2.88 2dnmA9 GLY 82 H -0.01 0.01 -0.40 -0.55 8.43 7.48 2dnmA9 GLY 82 HA2 -0.00 -0.01 0.22 -0.51 4.01 3.71 2dnmA9 GLY 82 HA3 0.00 0.06 0.38 -0.51 4.01 3.94 2dnmA9 ARG 83 H -0.00 0.46 -0.32 -0.55 8.46 8.04 2dnmA9 ARG 83 HA 0.00 0.08 0.55 -0.75 4.34 4.21 2dnmA9 ARG 83 HB2 -0.00 0.08 -0.17 -0.04 1.90 1.77 2dnmA9 ARG 83 HB3 0.00 -0.07 -0.02 -0.04 1.80 1.67 2dnmA9 ARG 83 HG2 0.00 0.05 0.20 -0.04 1.67 1.89 2dnmA9 ARG 83 HG3 0.00 0.07 -0.24 -0.04 1.67 1.46 2dnmA9 ARG 83 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.12 2dnmA9 ARG 83 HD3 0.01 -0.04 0.02 -0.04 3.22 3.16 2dnmA9 GLU 84 H 0.00 0.13 0.10 -0.55 8.60 8.28 2dnmA9 GLU 84 HA 0.00 0.38 0.87 -0.75 4.29 4.79 2dnmA9 GLU 84 HB2 0.00 -0.02 0.11 -0.04 2.09 2.14 2dnmA9 GLU 84 HB3 0.00 -0.06 0.20 -0.04 1.99 2.09 2dnmA9 GLU 84 HG2 0.00 -0.02 -0.07 -0.04 2.34 2.20 2dnmA9 GLU 84 HG3 0.00 0.16 0.05 -0.04 2.34 2.52 2dnmA9 LEU 85 H -0.00 0.25 0.12 -0.55 8.37 8.20 2dnmA9 LEU 85 HA 0.00 0.04 0.29 -0.75 4.35 3.92 2dnmA9 LEU 85 HB2 -0.01 -0.03 0.04 -0.04 1.64 1.60 2dnmA9 LEU 85 HB3 -0.01 0.10 -0.05 -0.04 1.64 1.64 2dnmA9 LEU 85 HG -0.01 0.01 0.07 -0.04 1.64 1.66 2dnmA9 LEU 85 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.76 2dnmA9 LEU 85 HD23 -0.02 0.02 -0.09 -0.04 0.89 0.76 2dnmA9 ARG 86 H 0.01 0.11 0.06 -0.55 8.46 8.09 2dnmA9 ARG 86 HA 0.01 0.10 0.58 -0.75 4.34 4.27 2dnmA9 ARG 86 HB2 0.01 -0.10 0.17 -0.04 1.90 1.95 2dnmA9 ARG 86 HB3 0.00 0.00 0.06 -0.04 1.80 1.83 2dnmA9 ARG 86 HG2 0.01 0.13 -0.01 -0.04 1.67 1.75 2dnmA9 ARG 86 HG3 0.01 -0.04 0.02 -0.04 1.67 1.62 2dnmA9 ARG 86 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.14 2dnmA9 ARG 86 HD3 -0.00 -0.02 -0.05 -0.04 3.22 3.10 2dnmA9 VAL 87 H 0.02 0.28 0.14 -0.55 8.24 8.13 2dnmA9 VAL 87 HA 0.09 0.32 1.02 -0.75 4.13 4.80 2dnmA9 VAL 87 HB 0.09 -0.03 0.24 -0.04 2.12 2.37 2dnmA9 VAL 87 HG13 0.39 0.01 -0.14 -0.04 0.97 1.18 2dnmA9 VAL 87 HG23 0.03 0.04 -0.26 -0.04 0.95 0.72 2dnmA9 GLN 88 H 0.01 0.61 0.17 -0.55 8.47 8.71 2dnmA9 GLN 88 HA -0.04 0.15 0.76 -0.75 4.36 4.48 2dnmA9 GLN 88 HB2 -0.03 -0.01 0.06 -0.04 2.15 2.13 2dnmA9 GLN 88 HB3 -0.01 0.06 -0.16 -0.04 2.02 1.87 2dnmA9 GLN 88 HG2 -0.01 -0.05 -0.20 -0.04 2.40 2.10 2dnmA9 GLN 88 HG3 -0.02 0.04 -0.30 -0.04 2.39 2.08 2dnmA9 GLN 88 HE21 -0.02 0.09 -0.13 -0.04 6.97 6.87 2dnmA9 GLN 88 HE22 -0.02 -0.02 -0.06 -0.04 7.69 7.55 2dnmA9 VAL 89 H -0.05 0.14 0.13 -0.55 8.24 7.91 2dnmA9 VAL 89 HA -0.05 0.02 0.61 -0.75 4.13 3.97 2dnmA9 VAL 89 HB -0.03 0.01 0.14 -0.04 2.12 2.19 2dnmA9 VAL 89 HG13 -0.03 0.02 0.02 -0.04 0.97 0.95 2dnmA9 VAL 89 HG23 -0.09 -0.01 0.05 -0.04 0.95 0.86 2dnmA9 ALA 90 H 0.04 0.15 0.31 -0.55 8.40 8.35 2dnmA9 ALA 90 HA 0.03 -0.02 0.35 -0.75 4.34 3.95 2dnmA9 ALA 90 HB3 0.25 0.01 0.02 -0.04 1.41 1.65 2dnmA9 ARG 91 H 0.03 0.09 0.06 -0.55 8.46 8.09 2dnmA9 ARG 91 HA 0.03 0.24 0.81 -0.75 4.34 4.67 2dnmA9 ARG 91 HB2 -0.01 0.06 0.05 -0.04 1.90 1.96 2dnmA9 ARG 91 HB3 -0.03 -0.05 0.22 -0.04 1.80 1.90 2dnmA9 ARG 91 HG2 -0.02 -0.07 -0.10 -0.04 1.67 1.44 2dnmA9 ARG 91 HG3 -0.01 0.08 -0.02 -0.04 1.67 1.68 2dnmA9 ARG 91 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.15 2dnmA9 ARG 91 HD3 -0.02 0.01 0.00 -0.04 3.22 3.17 2dnmA9 TYR 92 H 0.13 0.39 -0.22 -0.55 8.29 8.04 2dnmA9 TYR 92 HA -0.02 0.11 0.91 -0.75 4.56 4.80 2dnmA9 TYR 92 HB2 0.01 -0.05 -0.17 -0.04 3.06 2.81 2dnmA9 TYR 92 HB3 -0.02 0.05 0.07 -0.04 2.98 3.04 2dnmA9 TYR 92 HD2 -0.02 0.02 -0.26 -0.04 7.15 6.84 2dnmA9 TYR 92 HE2 -0.03 -0.01 -0.05 -0.04 6.85 6.72 2dnmA9 GLY 93 H -0.09 0.12 -0.02 -0.55 8.43 7.90 2dnmA9 GLY 93 HA2 0.02 -0.05 0.33 -0.51 4.01 3.79 2dnmA9 GLY 93 HA3 0.11 0.20 0.54 -0.51 4.01 4.36 2dnmA9 ARG 94 H -0.02 0.07 0.05 -0.55 8.46 8.01 2dnmA9 ARG 94 HA -0.00 0.09 0.28 -0.75 4.34 3.95 2dnmA9 ARG 94 HB2 -0.02 -0.07 0.13 -0.04 1.90 1.91 2dnmA9 ARG 94 HB3 -0.01 0.05 -0.04 -0.04 1.80 1.76 2dnmA9 ARG 94 HG2 -0.02 0.02 0.01 -0.04 1.67 1.65 2dnmA9 ARG 94 HG3 -0.02 0.04 0.01 -0.04 1.67 1.67 2dnmA9 ARG 94 HD2 -0.03 0.04 -0.00 -0.04 3.22 3.19 2dnmA9 ARG 94 HD3 -0.04 -0.10 0.02 -0.04 3.22 3.05 2dnmA9 ARG 95 H 0.00 -0.01 -0.21 -0.55 8.46 7.69 2dnmA9 ARG 95 HA 0.00 0.15 0.74 -0.75 4.34 4.48 2dnmA9 ARG 95 HB2 -0.00 -0.05 0.04 -0.04 1.90 1.84 2dnmA9 ARG 95 HB3 0.00 -0.03 0.10 -0.04 1.80 1.84 2dnmA9 ARG 95 HG2 0.00 0.10 -0.13 -0.04 1.67 1.60 2dnmA9 ARG 95 HG3 -0.00 -0.00 -0.02 -0.04 1.67 1.60 2dnmA9 ARG 95 HD2 0.00 -0.02 -0.08 -0.04 3.22 3.08 2dnmA9 ARG 95 HD3 -0.00 0.01 -0.06 -0.04 3.22 3.12 2dnmA9 ASP 96 H 0.00 0.24 0.16 -0.55 8.40 8.25 2dnmA9 ASP 96 HA 0.01 0.12 0.92 -0.75 4.63 4.93 2dnmA9 ASP 96 HB2 0.01 0.15 -0.05 -0.04 2.71 2.78 2dnmA9 ASP 96 HB3 0.00 -0.01 0.04 -0.04 2.70 2.69 2dnmA9 LEU 97 H 0.00 0.10 0.14 -0.55 8.37 8.06 2dnmA9 LEU 97 HA -0.00 0.08 0.53 -0.75 4.35 4.20 2dnmA9 LEU 97 HB2 -0.00 0.03 0.07 -0.04 1.64 1.69 2dnmA9 LEU 97 HB3 -0.00 -0.01 0.09 -0.04 1.64 1.68 2dnmA9 LEU 97 HG -0.01 -0.03 0.07 -0.04 1.64 1.63 2dnmA9 LEU 97 HD13 -0.01 0.01 -0.32 -0.04 0.93 0.57 2dnmA9 LEU 97 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 2dnmA9 SER 98 H -0.00 0.19 0.21 -0.55 8.46 8.31 2dnmA9 SER 98 HA -0.01 0.16 0.81 -0.75 4.49 4.70 2dnmA9 SER 98 HB2 -0.01 0.02 0.02 -0.04 3.95 3.95 2dnmA9 SER 98 HB3 -0.01 0.09 -0.12 -0.04 3.93 3.85 2dnmA9 GLY 99 H -0.01 0.17 0.14 -0.55 8.43 8.19 2dnmA9 GLY 99 HA2 -0.00 0.23 0.96 -0.51 4.01 4.68 2dnmA9 GLY 99 HA3 -0.00 0.02 0.26 -0.51 4.01 3.77 2dnmA9 PRO 100 HA -0.00 0.07 0.49 -0.51 4.44 4.48 2dnmA9 PRO 100 HB2 -0.00 0.03 -0.07 -0.04 2.28 2.20 2dnmA9 PRO 100 HB3 -0.00 0.04 0.06 -0.04 2.02 2.07 2dnmA9 PRO 100 HG2 -0.00 0.01 0.11 -0.04 2.03 2.10 2dnmA9 PRO 100 HG3 -0.00 0.05 0.08 -0.04 2.03 2.11 2dnmA9 PRO 100 HD2 -0.00 0.08 0.22 -0.04 3.68 3.93 2dnmA9 PRO 100 HD3 -0.00 0.18 0.21 -0.04 3.65 4.00 2dnmA9 SER 101 H -0.00 0.21 0.16 -0.55 8.46 8.27 2dnmA9 SER 101 HA -0.00 0.17 0.93 -0.75 4.49 4.83 2dnmA9 SER 101 HB2 -0.00 0.10 -0.03 -0.04 3.95 3.98 2dnmA9 SER 101 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.90 2dnmA9 SER 102 H -0.00 0.17 0.11 -0.55 8.46 8.19 2dnmA9 SER 102 HA -0.00 0.07 0.32 -0.75 4.49 4.12 2dnmA9 SER 102 HB2 -0.00 0.04 0.13 -0.04 3.95 4.08 2dnmA9 SER 102 HB3 -0.00 -0.08 0.10 -0.04 3.93 3.91 2dnmA9 GLY 103 H -0.00 0.01 -0.36 -0.55 8.43 7.53 2dnmA9 GLY 103 HA2 -0.00 -0.00 0.13 -0.51 4.01 3.62 2dnmA9 GLY 103 HA3 -0.00 0.30 0.71 -0.51 4.01 4.51