============================================================================= 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 1 0.840 -18.082 2.808 6.290 -99.200 -91.000 PHE 4 1.000 -9.320 5.062 -0.823 -99.200 -91.000 PHE 13 1.000 9.048 5.101 5.120 -99.200 -91.000 TRP 35 1.040 -0.868 -1.854 0.224 -99.200 -91.000 TRP6 35 1.020 -0.177 0.429 0.134 -99.200 -91.000 HIS 37 0.900 4.712 -4.766 -6.754 -99.200 -91.000 PHE 50 1.000 6.724 -5.375 -1.111 -99.200 -91.000 TYR 57 0.840 -0.766 2.947 7.581 -99.200 -91.000 TYR 71 0.840 5.039 0.443 -3.601 -99.200 -91.000 PHE 85 1.000 -8.734 3.902 -8.750 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ncmA9 TYR 1 HA 0.02 -0.04 0.12 -0.75 4.56 3.92 3ncmA9 TYR 1 HB2 0.02 -0.10 0.02 -0.04 3.06 2.96 3ncmA9 TYR 1 HB3 0.02 -0.01 0.02 -0.04 2.98 2.97 3ncmA9 TYR 1 HD2 0.02 -0.07 -0.14 -0.04 7.15 6.92 3ncmA9 TYR 1 HE2 0.02 -0.03 -0.05 -0.04 6.85 6.75 3ncmA9 VAL 2 H 0.27 0.12 -0.04 -0.55 8.24 8.03 3ncmA9 VAL 2 HA 0.03 0.29 0.36 -0.75 4.13 4.05 3ncmA9 VAL 2 HB 0.16 -0.04 0.02 -0.04 2.12 2.22 3ncmA9 VAL 2 HG13 0.20 -0.01 -0.29 -0.04 0.97 0.83 3ncmA9 VAL 2 HG23 0.04 -0.00 -0.38 -0.04 0.95 0.57 3ncmA9 MET 3 H 0.17 0.40 -0.06 -0.55 8.47 8.43 3ncmA9 MET 3 HA 0.22 0.16 0.85 -0.75 4.52 4.99 3ncmA9 MET 3 HB2 0.22 -0.01 0.13 -0.04 2.15 2.45 3ncmA9 MET 3 HB3 0.14 0.05 -0.04 -0.04 2.03 2.13 3ncmA9 MET 3 HG2 0.34 -0.08 -0.40 -0.04 2.63 2.44 3ncmA9 MET 3 HG3 0.17 0.04 -0.07 -0.04 2.56 2.66 3ncmA9 MET 3 HE3 -0.14 0.00 -0.04 -0.04 2.10 1.88 3ncmA9 PHE 4 H 0.44 0.17 0.07 -0.55 8.34 8.47 3ncmA9 PHE 4 HA 0.01 0.12 0.54 -0.75 4.62 4.54 3ncmA9 PHE 4 HB2 -0.01 -0.04 0.15 -0.04 3.15 3.21 3ncmA9 PHE 4 HB3 -0.01 0.05 -0.05 -0.04 3.06 3.00 3ncmA9 PHE 4 HD2 -0.02 -0.02 -0.19 -0.04 7.28 7.01 3ncmA9 PHE 4 HE2 -0.04 -0.00 -0.20 -0.04 7.38 7.10 3ncmA9 PHE 4 HZ -0.02 0.07 -0.65 -0.04 7.32 6.68 3ncmA9 LYS 5 H 0.01 0.82 0.26 -0.55 8.42 8.95 3ncmA9 LYS 5 HA 0.08 0.10 0.75 -0.75 4.32 4.50 3ncmA9 LYS 5 HB2 0.07 -0.04 -0.07 -0.04 1.87 1.78 3ncmA9 LYS 5 HB3 0.07 0.02 -0.12 -0.04 1.79 1.71 3ncmA9 LYS 5 HG2 0.06 0.14 -0.21 -0.04 1.46 1.41 3ncmA9 LYS 5 HG3 0.04 0.02 -0.46 -0.04 1.46 1.01 3ncmA9 LYS 5 HD2 0.06 -0.02 -0.14 -0.04 1.69 1.55 3ncmA9 LYS 5 HD3 0.06 0.01 -0.13 -0.04 1.68 1.58 3ncmA9 LYS 5 HE2 0.03 0.04 -0.36 -0.04 2.99 2.66 3ncmA9 LYS 5 HE3 0.05 -0.11 -0.21 -0.04 2.99 2.69 3ncmA9 ASN 6 H 0.07 0.10 0.07 -0.55 8.53 8.22 3ncmA9 ASN 6 HA 0.07 -0.02 0.33 -0.75 4.76 4.38 3ncmA9 ASN 6 HB2 0.10 -0.02 -0.06 -0.04 2.88 2.85 3ncmA9 ASN 6 HB3 0.17 0.03 0.10 -0.04 2.79 3.05 3ncmA9 ASN 6 HD21 0.14 0.01 -0.19 -0.04 7.03 6.95 3ncmA9 ASN 6 HD22 0.11 0.00 -0.05 -0.04 7.74 7.77 3ncmA9 ALA 7 H 0.05 0.05 -0.14 -0.55 8.40 7.81 3ncmA9 ALA 7 HA -0.00 0.27 0.38 -0.75 4.34 4.23 3ncmA9 ALA 7 HB3 0.04 0.03 -0.11 -0.04 1.41 1.33 3ncmA9 PRO 8 HA 0.04 -0.01 0.41 -0.51 4.44 4.37 3ncmA9 PRO 8 HB2 0.02 0.08 0.00 -0.04 2.28 2.34 3ncmA9 PRO 8 HB3 0.02 0.01 0.06 -0.04 2.02 2.08 3ncmA9 PRO 8 HG2 0.03 0.02 0.07 -0.04 2.03 2.11 3ncmA9 PRO 8 HG3 0.03 0.01 0.03 -0.04 2.03 2.06 3ncmA9 PRO 8 HD2 0.02 0.19 0.04 -0.04 3.68 3.88 3ncmA9 PRO 8 HD3 0.04 -0.00 -0.09 -0.04 3.65 3.56 3ncmA9 THR 9 H 0.05 0.11 0.27 -0.55 8.28 8.16 3ncmA9 THR 9 HA 0.09 0.01 0.44 -0.75 4.39 4.17 3ncmA9 THR 9 HB 0.06 -0.03 0.21 -0.04 4.32 4.52 3ncmA9 THR 9 HG23 0.07 0.00 0.09 -0.04 1.22 1.35 3ncmA9 PRO 10 HA 0.06 0.18 0.64 -0.51 4.44 4.81 3ncmA9 PRO 10 HB2 0.02 0.01 0.19 -0.04 2.28 2.45 3ncmA9 PRO 10 HB3 0.03 0.00 0.13 -0.04 2.02 2.15 3ncmA9 PRO 10 HG2 0.02 0.01 0.11 -0.04 2.03 2.13 3ncmA9 PRO 10 HG3 0.03 0.02 0.11 -0.04 2.03 2.15 3ncmA9 PRO 10 HD2 0.03 0.03 0.08 -0.04 3.68 3.77 3ncmA9 PRO 10 HD3 0.04 0.08 0.22 -0.04 3.65 3.95 3ncmA9 GLN 11 H 0.06 0.85 0.54 -0.55 8.47 9.38 3ncmA9 GLN 11 HA -0.02 0.12 0.80 -0.75 4.36 4.50 3ncmA9 GLN 11 HB2 0.04 -0.11 0.17 -0.04 2.15 2.21 3ncmA9 GLN 11 HB3 0.06 0.23 0.06 -0.04 2.02 2.33 3ncmA9 GLN 11 HG2 0.09 0.21 0.06 -0.04 2.40 2.71 3ncmA9 GLN 11 HG3 0.13 -0.15 -0.11 -0.04 2.39 2.22 3ncmA9 GLN 11 HE21 0.26 -0.06 -0.10 -0.04 6.97 7.03 3ncmA9 GLN 11 HE22 -0.02 0.03 -0.15 -0.04 7.69 7.51 3ncmA9 GLU 12 H -0.18 0.18 0.17 -0.55 8.60 8.22 3ncmA9 GLU 12 HA 0.02 0.22 0.79 -0.75 4.29 4.56 3ncmA9 GLU 12 HB2 -0.04 0.08 -0.36 -0.04 2.09 1.74 3ncmA9 GLU 12 HB3 -0.11 -0.03 0.06 -0.04 1.99 1.87 3ncmA9 GLU 12 HG2 -0.04 0.05 -0.18 -0.04 2.34 2.13 3ncmA9 GLU 12 HG3 0.00 -0.06 -0.09 -0.04 2.34 2.15 3ncmA9 PHE 13 H 0.14 0.60 0.30 -0.55 8.34 8.83 3ncmA9 PHE 13 HA -0.03 0.19 0.84 -0.75 4.62 4.87 3ncmA9 PHE 13 HB2 -0.06 0.05 0.03 -0.04 3.15 3.14 3ncmA9 PHE 13 HB3 -0.05 -0.02 0.09 -0.04 3.06 3.04 3ncmA9 PHE 13 HD2 -0.06 -0.01 -0.06 -0.04 7.28 7.10 3ncmA9 PHE 13 HE2 -0.05 0.07 0.08 -0.04 7.38 7.43 3ncmA9 PHE 13 HZ -0.03 0.04 0.09 -0.04 7.32 7.38 3ncmA9 LYS 14 H 0.23 0.14 0.09 -0.55 8.42 8.33 3ncmA9 LYS 14 HA 0.05 0.10 0.81 -0.75 4.32 4.53 3ncmA9 LYS 14 HB2 0.05 0.01 -0.02 -0.04 1.87 1.87 3ncmA9 LYS 14 HB3 0.06 -0.03 0.02 -0.04 1.79 1.80 3ncmA9 LYS 14 HG2 0.02 0.18 -0.19 -0.04 1.46 1.44 3ncmA9 LYS 14 HG3 0.02 -0.04 0.05 -0.04 1.46 1.45 3ncmA9 LYS 14 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 3ncmA9 LYS 14 HD3 0.02 -0.01 -0.06 -0.04 1.68 1.59 3ncmA9 LYS 14 HE2 0.01 0.06 -0.04 -0.04 2.99 2.98 3ncmA9 LYS 14 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 3ncmA9 GLU 15 H 0.03 0.09 0.15 -0.55 8.60 8.32 3ncmA9 GLU 15 HA 0.02 0.24 0.48 -0.75 4.29 4.28 3ncmA9 GLU 15 HB2 0.02 -0.05 0.10 -0.04 2.09 2.12 3ncmA9 GLU 15 HB3 0.02 0.00 0.17 -0.04 1.99 2.14 3ncmA9 GLU 15 HG2 0.02 -0.06 0.17 -0.04 2.34 2.43 3ncmA9 GLU 15 HG3 0.01 0.05 0.06 -0.04 2.34 2.42 3ncmA9 GLY 16 H -0.00 0.41 0.21 -0.55 8.43 8.50 3ncmA9 GLY 16 HA2 -0.01 -0.10 0.37 -0.51 4.01 3.76 3ncmA9 GLY 16 HA3 -0.00 0.03 0.56 -0.51 4.01 4.09 3ncmA9 GLU 17 H -0.02 0.47 -0.01 -0.55 8.60 8.49 3ncmA9 GLU 17 HA -0.02 0.15 0.80 -0.75 4.29 4.47 3ncmA9 GLU 17 HB2 0.03 0.01 -0.20 -0.04 2.09 1.89 3ncmA9 GLU 17 HB3 0.04 0.10 0.00 -0.04 1.99 2.09 3ncmA9 GLU 17 HG2 0.10 -0.06 -0.04 -0.04 2.34 2.29 3ncmA9 GLU 17 HG3 0.02 0.08 -0.21 -0.04 2.34 2.19 3ncmA9 ASP 18 H -0.04 0.19 0.09 -0.55 8.40 8.09 3ncmA9 ASP 18 HA -0.15 -0.10 0.69 -0.75 4.63 4.32 3ncmA9 ASP 18 HB2 -0.06 0.00 0.22 -0.04 2.71 2.83 3ncmA9 ASP 18 HB3 -0.10 0.06 0.04 -0.04 2.70 2.66 3ncmA9 ALA 19 H -0.31 0.51 0.33 -0.55 8.40 8.38 3ncmA9 ALA 19 HA -0.87 0.13 0.71 -0.75 4.34 3.55 3ncmA9 ALA 19 HB3 -0.95 -0.00 0.00 -0.04 1.41 0.42 3ncmA9 VAL 20 H -1.38 0.25 0.15 -0.55 8.24 6.72 3ncmA9 VAL 20 HA -0.38 0.24 0.64 -0.75 4.13 3.87 3ncmA9 VAL 20 HB 0.00 0.00 -0.06 -0.04 2.12 2.02 3ncmA9 VAL 20 HG13 0.12 -0.01 -0.34 -0.04 0.97 0.70 3ncmA9 VAL 20 HG23 -0.13 0.04 -0.32 -0.04 0.95 0.51 3ncmA9 ILE 21 H -0.44 0.24 0.12 -0.55 8.25 7.62 3ncmA9 ILE 21 HA -0.12 0.16 0.81 -0.75 4.18 4.28 3ncmA9 ILE 21 HB -1.11 -0.09 0.16 -0.04 1.89 0.81 3ncmA9 ILE 21 HG12 -0.54 0.03 -0.11 -0.04 1.49 0.83 3ncmA9 ILE 21 HG13 -0.69 0.10 0.01 -0.04 1.21 0.59 3ncmA9 ILE 21 HG23 0.14 0.04 -0.11 -0.04 0.93 0.96 3ncmA9 ILE 21 HD13 -1.18 -0.01 -0.05 -0.04 0.88 -0.40 3ncmA9 VAL 22 H -0.01 0.21 0.11 -0.55 8.24 8.00 3ncmA9 VAL 22 HA -1.22 -0.02 0.47 -0.75 4.13 2.61 3ncmA9 VAL 22 HB -0.01 0.05 0.16 -0.04 2.12 2.27 3ncmA9 VAL 22 HG13 0.07 0.04 -0.15 -0.04 0.97 0.88 3ncmA9 VAL 22 HG23 0.17 0.01 -0.02 -0.04 0.95 1.07 3ncmA9 CYS 23 H -1.31 0.12 0.04 -0.55 8.50 6.80 3ncmA9 CYS 23 HA -0.08 0.08 0.62 -0.75 4.58 4.45 3ncmA9 CYS 23 HB2 0.29 -0.05 -0.56 -0.04 2.97 2.60 3ncmA9 CYS 23 HB3 0.07 0.11 0.13 -0.04 2.97 3.25 3ncmA9 ASP 24 H 0.02 0.70 0.28 -0.55 8.40 8.86 3ncmA9 ASP 24 HA 0.21 0.22 0.74 -0.75 4.63 5.04 3ncmA9 ASP 24 HB2 0.19 0.11 0.09 -0.04 2.71 3.07 3ncmA9 ASP 24 HB3 0.10 -0.18 -0.17 -0.04 2.70 2.41 3ncmA9 VAL 25 H -0.01 0.29 0.16 -0.55 8.24 8.13 3ncmA9 VAL 25 HA -0.17 0.15 0.75 -0.75 4.13 4.11 3ncmA9 VAL 25 HB -0.24 -0.00 -0.03 -0.04 2.12 1.80 3ncmA9 VAL 25 HG13 -0.43 -0.03 -0.37 -0.04 0.97 0.10 3ncmA9 VAL 25 HG23 -0.71 0.05 -0.41 -0.04 0.95 -0.15 3ncmA9 VAL 26 H 0.02 0.80 0.15 -0.55 8.24 8.66 3ncmA9 VAL 26 HA -0.03 0.19 0.66 -0.75 4.13 4.20 3ncmA9 VAL 26 HB 0.20 -0.20 0.24 -0.04 2.12 2.32 3ncmA9 VAL 26 HG13 0.08 0.03 -0.03 -0.04 0.97 1.00 3ncmA9 VAL 26 HG23 0.09 0.02 -0.03 -0.04 0.95 0.98 3ncmA9 SER 27 H -0.09 0.33 -0.13 -0.55 8.46 8.03 3ncmA9 SER 27 HA -0.12 0.18 0.66 -0.75 4.49 4.46 3ncmA9 SER 27 HB2 -0.07 0.09 -0.21 -0.04 3.95 3.72 3ncmA9 SER 27 HB3 -0.06 -0.06 -0.12 -0.04 3.93 3.65 3ncmA9 SER 28 H -0.15 0.10 0.12 -0.55 8.46 7.99 3ncmA9 SER 28 HA -0.30 0.08 0.34 -0.75 4.49 3.85 3ncmA9 SER 28 HB2 -0.09 0.14 0.16 -0.04 3.95 4.12 3ncmA9 SER 28 HB3 -0.07 -0.13 0.18 -0.04 3.93 3.87 3ncmA9 LEU 29 H -0.06 -0.04 -0.06 -0.55 8.37 7.66 3ncmA9 LEU 29 HA -0.05 0.14 0.43 -0.75 4.35 4.12 3ncmA9 LEU 29 HB2 -0.04 -0.11 -0.31 -0.04 1.64 1.14 3ncmA9 LEU 29 HB3 -0.02 -0.04 0.02 -0.04 1.64 1.56 3ncmA9 LEU 29 HG -0.05 0.33 0.26 -0.04 1.64 2.15 3ncmA9 LEU 29 HD13 -0.02 -0.04 -0.01 -0.04 0.93 0.83 3ncmA9 LEU 29 HD23 -0.02 -0.03 0.05 -0.04 0.89 0.85 3ncmA9 PRO 30 HA -0.01 0.06 0.45 -0.51 4.44 4.44 3ncmA9 PRO 30 HB2 -0.00 -0.03 0.09 -0.04 2.28 2.30 3ncmA9 PRO 30 HB3 -0.00 0.01 0.14 -0.04 2.02 2.12 3ncmA9 PRO 30 HG2 -0.01 -0.05 0.15 -0.04 2.03 2.07 3ncmA9 PRO 30 HG3 -0.01 0.04 0.11 -0.04 2.03 2.13 3ncmA9 PRO 30 HD2 -0.03 -0.06 0.22 -0.04 3.68 3.77 3ncmA9 PRO 30 HD3 -0.02 0.14 0.15 -0.04 3.65 3.88 3ncmA9 PRO 31 HA -0.00 0.02 0.38 -0.51 4.44 4.33 3ncmA9 PRO 31 HB2 -0.01 0.27 0.23 -0.04 2.28 2.74 3ncmA9 PRO 31 HB3 -0.00 -0.11 0.36 -0.04 2.02 2.22 3ncmA9 PRO 31 HG2 -0.02 0.05 0.07 -0.04 2.03 2.08 3ncmA9 PRO 31 HG3 -0.01 -0.24 0.21 -0.04 2.03 1.95 3ncmA9 PRO 31 HD2 -0.03 -0.12 0.03 -0.04 3.68 3.52 3ncmA9 PRO 31 HD3 -0.01 0.07 0.21 -0.04 3.65 3.88 3ncmA9 THR 32 H -0.00 0.37 0.28 -0.55 8.28 8.37 3ncmA9 THR 32 HA -0.02 0.11 0.39 -0.75 4.39 4.12 3ncmA9 THR 32 HB 0.02 -0.02 0.01 -0.04 4.32 4.30 3ncmA9 THR 32 HG23 0.03 0.02 0.14 -0.04 1.22 1.37 3ncmA9 ILE 33 H -0.01 0.20 0.15 -0.55 8.25 8.05 3ncmA9 ILE 33 HA -0.09 0.27 0.79 -0.75 4.18 4.40 3ncmA9 ILE 33 HB -0.19 0.01 -0.10 -0.04 1.89 1.58 3ncmA9 ILE 33 HG12 -0.62 -0.03 -0.29 -0.04 1.49 0.52 3ncmA9 ILE 33 HG13 -0.27 -0.08 -0.53 -0.04 1.21 0.30 3ncmA9 ILE 33 HG23 -0.11 0.04 0.01 -0.04 0.93 0.82 3ncmA9 ILE 33 HD13 -0.54 0.04 -0.13 -0.04 0.88 0.20 3ncmA9 ILE 34 H -0.09 0.70 0.27 -0.55 8.25 8.58 3ncmA9 ILE 34 HA 0.04 0.08 0.77 -0.75 4.18 4.31 3ncmA9 ILE 34 HB -0.02 0.05 0.21 -0.04 1.89 2.09 3ncmA9 ILE 34 HG12 0.02 -0.02 -0.05 -0.04 1.49 1.40 3ncmA9 ILE 34 HG13 -0.00 0.03 -0.11 -0.04 1.21 1.09 3ncmA9 ILE 34 HG23 0.03 -0.03 -0.10 -0.04 0.93 0.80 3ncmA9 ILE 34 HD13 0.00 0.02 -0.02 -0.04 0.88 0.84 3ncmA9 TRP 35 H 0.28 0.08 0.17 -0.55 7.97 7.95 3ncmA9 TRP 35 HA 0.11 0.27 0.69 -0.75 4.62 4.94 3ncmA9 TRP 35 HB2 0.09 -0.12 0.19 -0.04 3.23 3.35 3ncmA9 TRP 35 HB3 0.22 0.01 -0.02 -0.04 3.23 3.39 3ncmA9 TRP 35 HD1 0.06 0.01 -0.08 -0.04 7.22 7.18 3ncmA9 TRP 35 HE1 0.04 0.11 -0.39 -0.04 10.20 9.92 3ncmA9 TRP 35 HE3 0.32 0.02 -0.16 -0.04 7.59 7.72 3ncmA9 TRP 35 HZ2 -0.09 0.29 0.07 -0.04 7.44 7.67 3ncmA9 TRP 35 HZ3 0.11 0.02 -0.16 -0.04 7.13 7.07 3ncmA9 TRP 35 HH2 -0.09 0.05 -0.31 -0.04 7.19 6.80 3ncmA9 LYS 36 H 0.15 0.73 0.31 -0.55 8.42 9.06 3ncmA9 LYS 36 HA 0.14 -0.20 0.68 -0.75 4.32 4.19 3ncmA9 LYS 36 HB2 0.02 0.17 0.19 -0.04 1.87 2.21 3ncmA9 LYS 36 HB3 0.03 -0.04 0.20 -0.04 1.79 1.95 3ncmA9 LYS 36 HG2 -0.04 0.11 0.06 -0.04 1.46 1.56 3ncmA9 LYS 36 HG3 -0.02 -0.17 0.20 -0.04 1.46 1.43 3ncmA9 LYS 36 HD2 0.02 -0.13 0.05 -0.04 1.69 1.58 3ncmA9 LYS 36 HD3 -0.03 0.10 0.00 -0.04 1.68 1.71 3ncmA9 LYS 36 HE2 -0.05 -0.01 0.04 -0.04 2.99 2.93 3ncmA9 LYS 36 HE3 -0.03 0.05 -0.04 -0.04 2.99 2.93 3ncmA9 HIS 37 H 0.09 -0.05 0.09 -0.55 8.41 7.99 3ncmA9 HIS 37 HA -0.75 0.26 0.66 -0.75 4.63 4.05 3ncmA9 HIS 37 HB2 -0.74 0.08 0.06 -0.04 3.26 2.62 3ncmA9 HIS 37 HB3 -0.19 0.07 -0.42 -0.04 3.20 2.62 3ncmA9 HIS 37 HD2 -0.08 0.08 -0.04 -0.04 6.97 6.88 3ncmA9 HIS 37 HE1 -0.12 0.59 -0.48 -0.04 7.75 7.69 3ncmA9 LYS 38 H -0.32 0.21 0.06 -0.55 8.42 7.82 3ncmA9 LYS 38 HA -0.23 0.14 0.48 -0.75 4.32 3.96 3ncmA9 LYS 38 HB2 -0.08 -0.04 0.02 -0.04 1.87 1.73 3ncmA9 LYS 38 HB3 -0.08 0.06 0.14 -0.04 1.79 1.87 3ncmA9 LYS 38 HG2 -0.11 -0.19 -0.04 -0.04 1.46 1.07 3ncmA9 LYS 38 HG3 0.10 0.01 0.08 -0.04 1.46 1.61 3ncmA9 LYS 38 HD2 0.09 0.29 -0.43 -0.04 1.69 1.60 3ncmA9 LYS 38 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 3ncmA9 LYS 38 HE2 -0.06 -0.05 -0.05 -0.04 2.99 2.79 3ncmA9 LYS 38 HE3 0.01 -0.22 -0.16 -0.04 2.99 2.57 3ncmA9 GLY 39 H -2.00 -0.08 -0.55 -0.55 8.43 5.25 3ncmA9 GLY 39 HA2 -0.24 0.22 0.71 -0.51 4.01 4.19 3ncmA9 GLY 39 HA3 -0.27 0.01 0.25 -0.51 4.01 3.50 3ncmA9 ARG 40 H -0.34 0.20 -0.20 -0.55 8.46 7.57 3ncmA9 ARG 40 HA -0.07 -0.07 0.39 -0.75 4.34 3.84 3ncmA9 ARG 40 HB2 -0.05 0.19 -0.30 -0.04 1.90 1.69 3ncmA9 ARG 40 HB3 -0.03 -0.00 0.06 -0.04 1.80 1.79 3ncmA9 ARG 40 HG2 -0.05 0.02 -0.04 -0.04 1.67 1.55 3ncmA9 ARG 40 HG3 -0.07 -0.02 0.02 -0.04 1.67 1.57 3ncmA9 ARG 40 HD2 -0.14 -0.01 -0.11 -0.04 3.22 2.92 3ncmA9 ARG 40 HD3 -0.09 0.03 -0.27 -0.04 3.22 2.85 3ncmA9 ASP 41 H 0.09 -0.09 0.15 -0.55 8.40 8.00 3ncmA9 ASP 41 HA 0.13 0.06 0.26 -0.75 4.63 4.33 3ncmA9 ASP 41 HB2 0.03 -0.00 -0.36 -0.04 2.71 2.33 3ncmA9 ASP 41 HB3 0.04 0.11 0.09 -0.04 2.70 2.89 3ncmA9 VAL 42 H 0.09 0.33 0.25 -0.55 8.24 8.36 3ncmA9 VAL 42 HA -0.48 0.20 0.77 -0.75 4.13 3.87 3ncmA9 VAL 42 HB -0.63 -0.02 0.02 -0.04 2.12 1.45 3ncmA9 VAL 42 HG13 -0.40 -0.02 -0.19 -0.04 0.97 0.32 3ncmA9 VAL 42 HG23 0.19 -0.03 0.04 -0.04 0.95 1.11 3ncmA9 ILE 43 H 0.06 0.02 0.15 -0.55 8.25 7.94 3ncmA9 ILE 43 HA 0.03 0.11 0.37 -0.75 4.18 3.93 3ncmA9 ILE 43 HB 0.06 -0.03 0.06 -0.04 1.89 1.93 3ncmA9 ILE 43 HG12 0.18 -0.22 0.20 -0.04 1.49 1.61 3ncmA9 ILE 43 HG13 0.13 0.12 0.11 -0.04 1.21 1.53 3ncmA9 ILE 43 HG23 0.04 0.04 0.00 -0.04 0.93 0.97 3ncmA9 ILE 43 HD13 0.14 0.04 0.05 -0.04 0.88 1.06 3ncmA9 LEU 44 H -0.01 -0.02 -0.70 -0.55 8.37 7.09 3ncmA9 LEU 44 HA -0.00 0.15 0.55 -0.75 4.35 4.30 3ncmA9 LEU 44 HB2 0.00 0.04 -0.04 -0.04 1.64 1.61 3ncmA9 LEU 44 HB3 -0.00 0.05 -0.04 -0.04 1.64 1.61 3ncmA9 LEU 44 HG 0.00 0.05 -0.04 -0.04 1.64 1.61 3ncmA9 LEU 44 HD13 0.02 -0.03 -0.22 -0.04 0.93 0.65 3ncmA9 LEU 44 HD23 0.00 0.02 -0.04 -0.04 0.89 0.83 3ncmA9 LYS 45 H -0.08 0.10 -0.17 -0.55 8.42 7.73 3ncmA9 LYS 45 HA -0.04 0.18 0.73 -0.75 4.32 4.43 3ncmA9 LYS 45 HB2 -0.08 -0.04 0.03 -0.04 1.87 1.74 3ncmA9 LYS 45 HB3 -0.05 0.08 0.04 -0.04 1.79 1.82 3ncmA9 LYS 45 HG2 -0.25 0.04 0.28 -0.04 1.46 1.49 3ncmA9 LYS 45 HG3 -0.29 -0.19 0.04 -0.04 1.46 0.98 3ncmA9 LYS 45 HD2 -0.12 -0.01 -0.01 -0.04 1.69 1.51 3ncmA9 LYS 45 HD3 -0.11 0.16 0.02 -0.04 1.68 1.72 3ncmA9 LYS 45 HE2 -1.50 -0.05 -0.04 -0.04 2.99 1.37 3ncmA9 LYS 45 HE3 -0.96 -0.10 0.00 -0.04 2.99 1.89 3ncmA9 LYS 46 H -0.13 0.58 0.15 -0.55 8.42 8.46 3ncmA9 LYS 46 HA -0.03 -0.03 0.31 -0.75 4.32 3.81 3ncmA9 LYS 46 HB2 -0.01 0.15 -0.28 -0.04 1.87 1.68 3ncmA9 LYS 46 HB3 0.00 -0.00 0.16 -0.04 1.79 1.91 3ncmA9 LYS 46 HG2 -0.02 0.04 -0.35 -0.04 1.46 1.09 3ncmA9 LYS 46 HG3 0.00 -0.00 -0.06 -0.04 1.46 1.36 3ncmA9 LYS 46 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.59 3ncmA9 LYS 46 HD3 0.03 -0.05 0.07 -0.04 1.68 1.69 3ncmA9 LYS 46 HE2 0.02 0.01 0.05 -0.04 2.99 3.03 3ncmA9 LYS 46 HE3 0.04 0.17 0.07 -0.04 2.99 3.23 3ncmA9 ASP 47 H -0.18 -0.05 -0.15 -0.55 8.40 7.48 3ncmA9 ASP 47 HA -0.00 0.12 0.28 -0.75 4.63 4.28 3ncmA9 ASP 47 HB2 -0.04 -0.02 -0.02 -0.04 2.71 2.59 3ncmA9 ASP 47 HB3 0.10 -0.13 0.03 -0.04 2.70 2.66 3ncmA9 VAL 48 H 0.04 0.11 0.14 -0.55 8.24 7.99 3ncmA9 VAL 48 HA 0.03 0.16 0.42 -0.75 4.13 3.98 3ncmA9 VAL 48 HB 0.01 0.02 0.09 -0.04 2.12 2.20 3ncmA9 VAL 48 HG13 0.01 0.01 0.08 -0.04 0.97 1.04 3ncmA9 VAL 48 HG23 0.03 -0.00 -0.00 -0.04 0.95 0.94 3ncmA9 ARG 49 H 0.14 -0.02 -0.47 -0.55 8.46 7.56 3ncmA9 ARG 49 HA -0.04 0.23 0.82 -0.75 4.34 4.60 3ncmA9 ARG 49 HB2 -0.09 0.05 0.31 -0.04 1.90 2.13 3ncmA9 ARG 49 HB3 0.00 0.04 0.01 -0.04 1.80 1.81 3ncmA9 ARG 49 HG2 0.15 -0.07 -0.00 -0.04 1.67 1.71 3ncmA9 ARG 49 HG3 0.28 -0.01 -0.05 -0.04 1.67 1.85 3ncmA9 ARG 49 HD2 0.16 -0.04 -0.02 -0.04 3.22 3.28 3ncmA9 ARG 49 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 3ncmA9 PHE 50 H 0.10 0.44 -0.44 -0.55 8.34 7.89 3ncmA9 PHE 50 HA -0.13 0.13 0.63 -0.75 4.62 4.50 3ncmA9 PHE 50 HB2 -0.07 0.04 -0.12 -0.04 3.15 2.96 3ncmA9 PHE 50 HB3 -0.09 -0.03 -0.07 -0.04 3.06 2.82 3ncmA9 PHE 50 HD2 -0.11 -0.11 -0.34 -0.04 7.28 6.68 3ncmA9 PHE 50 HE2 0.05 -0.02 -0.10 -0.04 7.38 7.27 3ncmA9 PHE 50 HZ 0.16 -0.00 -0.07 -0.04 7.32 7.37 3ncmA9 ILE 51 H -0.16 0.53 0.01 -0.55 8.25 8.08 3ncmA9 ILE 51 HA 0.00 0.19 0.87 -0.75 4.18 4.48 3ncmA9 ILE 51 HB -0.08 -0.02 0.14 -0.04 1.89 1.89 3ncmA9 ILE 51 HG12 -0.02 0.08 -0.10 -0.04 1.49 1.41 3ncmA9 ILE 51 HG13 -0.03 -0.14 -0.60 -0.04 1.21 0.39 3ncmA9 ILE 51 HG23 -0.03 0.01 -0.11 -0.04 0.93 0.76 3ncmA9 ILE 51 HD13 -0.05 -0.00 -0.06 -0.04 0.88 0.73 3ncmA9 VAL 52 H 0.02 0.18 0.06 -0.55 8.24 7.95 3ncmA9 VAL 52 HA -0.05 0.14 0.72 -0.75 4.13 4.19 3ncmA9 VAL 52 HB 0.10 0.02 0.11 -0.04 2.12 2.31 3ncmA9 VAL 52 HG13 0.26 0.02 -0.01 -0.04 0.97 1.20 3ncmA9 VAL 52 HG23 0.11 -0.03 -0.01 -0.04 0.95 0.99 3ncmA9 LEU 53 H 0.06 0.42 0.28 -0.55 8.37 8.59 3ncmA9 LEU 53 HA 0.00 0.16 0.56 -0.75 4.35 4.32 3ncmA9 LEU 53 HB2 0.06 -0.08 0.12 -0.04 1.64 1.69 3ncmA9 LEU 53 HB3 -0.04 -0.09 0.10 -0.04 1.64 1.56 3ncmA9 LEU 53 HG -0.03 0.11 -0.07 -0.04 1.64 1.61 3ncmA9 LEU 53 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.77 3ncmA9 LEU 53 HD23 -0.04 0.02 0.01 -0.04 0.89 0.84 3ncmA9 SER 54 H -0.01 0.16 0.17 -0.55 8.46 8.24 3ncmA9 SER 54 HA 0.02 0.15 0.42 -0.75 4.49 4.33 3ncmA9 SER 54 HB2 -0.01 0.07 0.10 -0.04 3.95 4.08 3ncmA9 SER 54 HB3 -0.01 0.03 0.16 -0.04 3.93 4.07 3ncmA9 ASN 55 H -0.03 -0.05 -0.39 -0.55 8.53 7.52 3ncmA9 ASN 55 HA 0.01 0.21 0.60 -0.75 4.76 4.83 3ncmA9 ASN 55 HB2 -0.17 0.04 0.12 -0.04 2.88 2.83 3ncmA9 ASN 55 HB3 -0.14 -0.00 0.02 -0.04 2.79 2.63 3ncmA9 ASN 55 HD21 -0.81 0.04 -0.04 -0.04 7.03 6.18 3ncmA9 ASN 55 HD22 -1.03 -0.02 -0.07 -0.04 7.74 6.57 3ncmA9 ASN 56 H 0.13 0.38 -0.51 -0.55 8.53 7.98 3ncmA9 ASN 56 HA 0.25 0.02 0.29 -0.75 4.76 4.57 3ncmA9 ASN 56 HB2 0.15 0.25 0.32 -0.04 2.88 3.56 3ncmA9 ASN 56 HB3 0.07 -0.10 0.21 -0.04 2.79 2.92 3ncmA9 ASN 56 HD21 -0.04 -0.14 0.02 -0.04 7.03 6.83 3ncmA9 ASN 56 HD22 -0.01 0.08 0.01 -0.04 7.74 7.77 3ncmA9 TYR 57 H 0.35 -0.06 -0.12 -0.55 8.29 7.92 3ncmA9 TYR 57 HA 0.31 0.36 0.78 -0.75 4.56 5.26 3ncmA9 TYR 57 HB2 0.02 -0.15 -0.01 -0.04 3.06 2.88 3ncmA9 TYR 57 HB3 -0.04 -0.05 -0.10 -0.04 2.98 2.75 3ncmA9 TYR 57 HD2 0.06 0.05 -0.50 -0.04 7.15 6.73 3ncmA9 TYR 57 HE2 0.05 0.06 -0.14 -0.04 6.85 6.78 3ncmA9 LEU 58 H -0.41 0.38 0.19 -0.55 8.37 7.99 3ncmA9 LEU 58 HA -0.45 0.17 0.82 -0.75 4.35 4.13 3ncmA9 LEU 58 HB2 -2.82 0.09 -0.10 -0.04 1.64 -1.23 3ncmA9 LEU 58 HB3 -1.27 -0.06 0.18 -0.04 1.64 0.45 3ncmA9 LEU 58 HG -0.53 0.00 -0.31 -0.04 1.64 0.76 3ncmA9 LEU 58 HD13 -0.31 0.01 -0.14 -0.04 0.93 0.45 3ncmA9 LEU 58 HD23 -0.24 -0.00 -0.11 -0.04 0.89 0.50 3ncmA9 GLN 59 H -0.22 0.52 0.04 -0.55 8.47 8.27 3ncmA9 GLN 59 HA -0.31 0.22 0.71 -0.75 4.36 4.22 3ncmA9 GLN 59 HB2 -0.15 0.19 0.27 -0.04 2.15 2.42 3ncmA9 GLN 59 HB3 -0.17 -0.00 -0.01 -0.04 2.02 1.79 3ncmA9 GLN 59 HG2 -0.11 -0.11 -0.10 -0.04 2.40 2.03 3ncmA9 GLN 59 HG3 -0.08 0.02 -0.01 -0.04 2.39 2.28 3ncmA9 GLN 59 HE21 -0.16 0.15 -0.21 -0.04 6.97 6.70 3ncmA9 GLN 59 HE22 -0.09 -0.02 -0.13 -0.04 7.69 7.41 3ncmA9 ILE 60 H -0.51 0.33 0.15 -0.55 8.25 7.67 3ncmA9 ILE 60 HA -0.80 0.32 0.72 -0.75 4.18 3.68 3ncmA9 ILE 60 HB -0.53 -0.06 0.09 -0.04 1.89 1.35 3ncmA9 ILE 60 HG12 -1.76 0.02 -0.09 -0.04 1.49 -0.38 3ncmA9 ILE 60 HG13 -0.76 0.09 -0.18 -0.04 1.21 0.32 3ncmA9 ILE 60 HG23 -0.52 -0.03 -0.08 -0.04 0.93 0.26 3ncmA9 ILE 60 HD13 -0.47 -0.02 -0.10 -0.04 0.88 0.26 3ncmA9 ARG 61 H -0.29 0.35 0.10 -0.55 8.46 8.06 3ncmA9 ARG 61 HA -0.16 0.01 0.55 -0.75 4.34 3.99 3ncmA9 ARG 61 HB2 -0.11 0.07 0.04 -0.04 1.90 1.85 3ncmA9 ARG 61 HB3 -0.09 -0.07 0.22 -0.04 1.80 1.82 3ncmA9 ARG 61 HG2 -0.05 0.05 -0.04 -0.04 1.67 1.59 3ncmA9 ARG 61 HG3 -0.06 -0.00 -0.30 -0.04 1.67 1.27 3ncmA9 ARG 61 HD2 -0.05 0.01 -0.08 -0.04 3.22 3.06 3ncmA9 ARG 61 HD3 -0.09 -0.06 -0.01 -0.04 3.22 3.02 3ncmA9 GLY 62 H -0.12 0.25 -0.11 -0.55 8.43 7.90 3ncmA9 GLY 62 HA2 -0.05 -0.00 -0.16 -0.51 4.01 3.28 3ncmA9 GLY 62 HA3 -0.05 0.11 0.56 -0.51 4.01 4.12 3ncmA9 ILE 63 H -0.15 0.13 -0.80 -0.55 8.25 6.88 3ncmA9 ILE 63 HA -0.11 -0.02 0.20 -0.75 4.18 3.50 3ncmA9 ILE 63 HB -0.26 0.04 -0.01 -0.04 1.89 1.61 3ncmA9 ILE 63 HG12 -0.04 -0.04 -0.14 -0.04 1.49 1.23 3ncmA9 ILE 63 HG13 -0.04 0.05 -0.21 -0.04 1.21 0.98 3ncmA9 ILE 63 HG23 -0.05 0.03 -0.09 -0.04 0.93 0.79 3ncmA9 ILE 63 HD13 -0.26 -0.01 -0.15 -0.04 0.88 0.42 3ncmA9 LYS 64 H 0.00 0.08 -0.09 -0.55 8.42 7.86 3ncmA9 LYS 64 HA 0.02 0.07 0.41 -0.75 4.32 4.06 3ncmA9 LYS 64 HB2 0.05 -0.02 0.05 -0.04 1.87 1.92 3ncmA9 LYS 64 HB3 0.04 -0.05 0.08 -0.04 1.79 1.81 3ncmA9 LYS 64 HG2 0.01 0.06 -0.01 -0.04 1.46 1.48 3ncmA9 LYS 64 HG3 0.02 0.02 -0.02 -0.04 1.46 1.45 3ncmA9 LYS 64 HD2 0.03 0.06 -0.01 -0.04 1.69 1.73 3ncmA9 LYS 64 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.67 3ncmA9 LYS 64 HE2 0.02 0.04 0.01 -0.04 2.99 3.02 3ncmA9 LYS 64 HE3 0.02 -0.08 0.04 -0.04 2.99 2.93 3ncmA9 LYS 65 H 0.03 0.16 0.20 -0.55 8.42 8.25 3ncmA9 LYS 65 HA 0.04 0.17 0.41 -0.75 4.32 4.19 3ncmA9 LYS 65 HB2 0.03 -0.02 0.19 -0.04 1.87 2.03 3ncmA9 LYS 65 HB3 0.03 -0.00 0.06 -0.04 1.79 1.83 3ncmA9 LYS 65 HG2 0.03 0.02 0.07 -0.04 1.46 1.54 3ncmA9 LYS 65 HG3 0.03 0.18 0.12 -0.04 1.46 1.74 3ncmA9 LYS 65 HD2 0.02 -0.02 0.05 -0.04 1.69 1.70 3ncmA9 LYS 65 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 3ncmA9 LYS 65 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 3ncmA9 LYS 65 HE3 0.02 0.05 0.04 -0.04 2.99 3.06 3ncmA9 THR 66 H 0.05 -0.04 -0.33 -0.55 8.28 7.41 3ncmA9 THR 66 HA 0.04 0.18 0.50 -0.75 4.39 4.36 3ncmA9 THR 66 HB 0.04 0.06 0.04 -0.04 4.32 4.42 3ncmA9 THR 66 HG23 0.03 -0.01 -0.01 -0.04 1.22 1.19 3ncmA9 ASP 67 H 0.09 0.18 -0.43 -0.55 8.40 7.69 3ncmA9 ASP 67 HA 0.18 0.07 0.52 -0.75 4.63 4.65 3ncmA9 ASP 67 HB2 0.11 0.06 0.00 -0.04 2.71 2.84 3ncmA9 ASP 67 HB3 0.23 -0.02 -0.10 -0.04 2.70 2.77 3ncmA9 GLU 68 H 0.11 0.13 -0.32 -0.55 8.60 7.97 3ncmA9 GLU 68 HA 0.19 -0.05 0.22 -0.75 4.29 3.89 3ncmA9 GLU 68 HB2 0.09 -0.02 -0.13 -0.04 2.09 1.99 3ncmA9 GLU 68 HB3 0.08 -0.01 -0.10 -0.04 1.99 1.92 3ncmA9 GLU 68 HG2 0.07 0.19 0.03 -0.04 2.34 2.60 3ncmA9 GLU 68 HG3 0.08 0.03 -0.16 -0.04 2.34 2.25 3ncmA9 GLY 69 H 0.21 0.34 0.19 -0.55 8.43 8.63 3ncmA9 GLY 69 HA2 0.10 0.02 0.33 -0.51 4.01 3.95 3ncmA9 GLY 69 HA3 0.10 0.03 0.50 -0.51 4.01 4.13 3ncmA9 THR 70 H 0.09 0.19 -0.00 -0.55 8.28 8.01 3ncmA9 THR 70 HA 0.20 0.22 1.02 -0.75 4.39 5.08 3ncmA9 THR 70 HB 0.06 -0.03 0.09 -0.04 4.32 4.40 3ncmA9 THR 70 HG23 0.10 0.02 -0.27 -0.04 1.22 1.03 3ncmA9 TYR 71 H 0.51 0.36 0.25 -0.55 8.29 8.87 3ncmA9 TYR 71 HA 0.23 0.20 0.69 -0.75 4.56 4.93 3ncmA9 TYR 71 HB2 0.35 0.02 0.16 -0.04 3.06 3.55 3ncmA9 TYR 71 HB3 0.69 -0.02 -0.02 -0.04 2.98 3.59 3ncmA9 TYR 71 HD2 0.27 -0.05 -0.12 -0.04 7.15 7.21 3ncmA9 TYR 71 HE2 0.26 0.11 -0.08 -0.04 6.85 7.09 3ncmA9 ARG 72 H 0.18 0.30 0.27 -0.55 8.46 8.65 3ncmA9 ARG 72 HA 0.11 0.19 1.01 -0.75 4.34 4.89 3ncmA9 ARG 72 HB2 0.04 0.04 0.02 -0.04 1.90 1.95 3ncmA9 ARG 72 HB3 0.01 -0.13 0.18 -0.04 1.80 1.82 3ncmA9 ARG 72 HG2 0.07 0.10 -0.26 -0.04 1.67 1.53 3ncmA9 ARG 72 HG3 0.09 -0.02 -0.23 -0.04 1.67 1.48 3ncmA9 ARG 72 HD2 -0.13 -0.06 -0.06 -0.04 3.22 2.93 3ncmA9 ARG 72 HD3 -0.35 0.02 -0.13 -0.04 3.22 2.72 3ncmA9 CYS 73 H -0.01 0.52 0.33 -0.55 8.50 8.79 3ncmA9 CYS 73 HA -0.75 0.07 0.54 -0.75 4.58 3.68 3ncmA9 CYS 73 HB2 -0.04 0.02 0.20 -0.04 2.97 3.10 3ncmA9 CYS 73 HB3 -0.33 -0.00 -0.03 -0.04 2.97 2.57 3ncmA9 GLU 74 H -0.28 0.38 0.21 -0.55 8.60 8.36 3ncmA9 GLU 74 HA 0.20 0.25 0.99 -0.75 4.29 4.98 3ncmA9 GLU 74 HB2 -0.06 0.16 0.29 -0.04 2.09 2.44 3ncmA9 GLU 74 HB3 0.00 -0.02 0.14 -0.04 1.99 2.07 3ncmA9 GLU 74 HG2 -0.02 0.07 -0.08 -0.04 2.34 2.27 3ncmA9 GLU 74 HG3 -0.05 -0.00 -0.28 -0.04 2.34 1.96 3ncmA9 GLY 75 H 0.24 0.27 0.01 -0.55 8.43 8.40 3ncmA9 GLY 75 HA2 -0.06 0.02 0.46 -0.51 4.01 3.92 3ncmA9 GLY 75 HA3 0.02 -0.05 0.23 -0.51 4.01 3.70 3ncmA9 ARG 76 H -0.00 0.79 0.52 -0.55 8.46 9.21 3ncmA9 ARG 76 HA 0.05 0.31 0.99 -0.75 4.34 4.94 3ncmA9 ARG 76 HB2 0.03 0.03 -0.16 -0.04 1.90 1.76 3ncmA9 ARG 76 HB3 0.01 -0.07 0.10 -0.04 1.80 1.80 3ncmA9 ARG 76 HG2 0.02 -0.10 -0.20 -0.04 1.67 1.35 3ncmA9 ARG 76 HG3 0.04 0.31 0.19 -0.04 1.67 2.16 3ncmA9 ARG 76 HD2 0.02 -0.01 -0.06 -0.04 3.22 3.12 3ncmA9 ARG 76 HD3 0.03 -0.01 -0.05 -0.04 3.22 3.15 3ncmA9 ILE 77 H 0.03 0.61 0.31 -0.55 8.25 8.65 3ncmA9 ILE 77 HA 0.00 0.08 0.89 -0.75 4.18 4.40 3ncmA9 ILE 77 HB 0.02 0.09 0.02 -0.04 1.89 1.98 3ncmA9 ILE 77 HG12 -0.02 -0.00 -0.12 -0.04 1.49 1.32 3ncmA9 ILE 77 HG13 0.01 -0.03 -0.40 -0.04 1.21 0.75 3ncmA9 ILE 77 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 3ncmA9 ILE 77 HD13 -0.00 0.03 -0.09 -0.04 0.88 0.78 3ncmA9 LEU 78 H 0.01 0.11 0.14 -0.55 8.37 8.08 3ncmA9 LEU 78 HA 0.01 0.19 0.62 -0.75 4.35 4.41 3ncmA9 LEU 78 HB2 0.01 -0.05 0.16 -0.04 1.64 1.71 3ncmA9 LEU 78 HB3 0.01 0.06 -0.02 -0.04 1.64 1.65 3ncmA9 LEU 78 HG 0.01 -0.02 -0.15 -0.04 1.64 1.44 3ncmA9 LEU 78 HD13 0.01 0.01 -0.02 -0.04 0.93 0.88 3ncmA9 LEU 78 HD23 0.01 0.02 -0.01 -0.04 0.89 0.86 3ncmA9 ALA 79 H 0.01 0.02 0.07 -0.55 8.40 7.95 3ncmA9 ALA 79 HA 0.01 0.10 0.41 -0.75 4.34 4.11 3ncmA9 ALA 79 HB3 0.01 -0.00 0.12 -0.04 1.41 1.50 3ncmA9 ARG 80 H 0.01 0.02 -0.22 -0.55 8.46 7.71 3ncmA9 ARG 80 HA 0.02 0.20 0.63 -0.75 4.34 4.43 3ncmA9 ARG 80 HB2 0.02 -0.06 0.08 -0.04 1.90 1.91 3ncmA9 ARG 80 HB3 0.03 0.05 0.10 -0.04 1.80 1.94 3ncmA9 ARG 80 HG2 0.02 0.05 -0.03 -0.04 1.67 1.67 3ncmA9 ARG 80 HG3 0.02 -0.11 -0.18 -0.04 1.67 1.35 3ncmA9 ARG 80 HD2 0.02 -0.04 0.02 -0.04 3.22 3.17 3ncmA9 ARG 80 HD3 0.04 0.06 0.01 -0.04 3.22 3.29 3ncmA9 GLY 81 H 0.01 0.42 -0.65 -0.55 8.43 7.66 3ncmA9 GLY 81 HA2 0.02 0.21 0.33 -0.51 4.01 4.06 3ncmA9 GLY 81 HA3 0.02 -0.03 0.31 -0.51 4.01 3.79 3ncmA9 GLU 82 H 0.03 0.24 0.23 -0.55 8.60 8.55 3ncmA9 GLU 82 HA 0.04 0.14 0.93 -0.75 4.29 4.64 3ncmA9 GLU 82 HB2 0.04 0.29 0.08 -0.04 2.09 2.46 3ncmA9 GLU 82 HB3 0.05 -0.12 0.03 -0.04 1.99 1.90 3ncmA9 GLU 82 HG2 0.05 -0.07 0.01 -0.04 2.34 2.29 3ncmA9 GLU 82 HG3 0.04 0.06 0.05 -0.04 2.34 2.45 3ncmA9 ILE 83 H 0.06 0.16 0.06 -0.55 8.25 7.98 3ncmA9 ILE 83 HA 0.10 0.25 0.88 -0.75 4.18 4.66 3ncmA9 ILE 83 HB 0.13 -0.00 0.06 -0.04 1.89 2.04 3ncmA9 ILE 83 HG12 0.06 0.02 -0.03 -0.04 1.49 1.51 3ncmA9 ILE 83 HG13 0.09 -0.00 0.17 -0.04 1.21 1.42 3ncmA9 ILE 83 HG23 0.05 0.01 -0.25 -0.04 0.93 0.70 3ncmA9 ILE 83 HD13 0.12 -0.01 0.02 -0.04 0.88 0.98 3ncmA9 ASN 84 H 0.15 0.48 0.14 -0.55 8.53 8.75 3ncmA9 ASN 84 HA -0.15 0.11 0.76 -0.75 4.76 4.72 3ncmA9 ASN 84 HB2 0.33 0.01 0.08 -0.04 2.88 3.26 3ncmA9 ASN 84 HB3 -0.26 -0.00 0.05 -0.04 2.79 2.53 3ncmA9 ASN 84 HD21 -0.08 0.02 0.04 -0.04 7.03 6.97 3ncmA9 ASN 84 HD22 -0.02 -0.02 0.02 -0.04 7.74 7.69 3ncmA9 PHE 85 H -0.67 0.22 0.25 -0.55 8.34 7.58 3ncmA9 PHE 85 HA 0.33 0.11 0.62 -0.75 4.62 4.93 3ncmA9 PHE 85 HB2 0.02 0.05 0.12 -0.04 3.15 3.30 3ncmA9 PHE 85 HB3 0.04 0.06 -0.19 -0.04 3.06 2.93 3ncmA9 PHE 85 HD2 -0.01 0.05 -0.41 -0.04 7.28 6.87 3ncmA9 PHE 85 HE2 -0.02 0.01 -0.05 -0.04 7.38 7.27 3ncmA9 PHE 85 HZ -0.03 -0.02 -0.03 -0.04 7.32 7.21 3ncmA9 LYS 86 H 0.32 0.53 0.32 -0.55 8.42 9.04 3ncmA9 LYS 86 HA 0.11 0.05 0.53 -0.75 4.32 4.26 3ncmA9 LYS 86 HB2 0.05 0.01 0.07 -0.04 1.87 1.97 3ncmA9 LYS 86 HB3 -0.07 0.14 -0.13 -0.04 1.79 1.69 3ncmA9 LYS 86 HG2 0.51 -0.01 -0.18 -0.04 1.46 1.73 3ncmA9 LYS 86 HG3 0.19 -0.10 0.02 -0.04 1.46 1.54 3ncmA9 LYS 86 HD2 0.13 0.02 -0.13 -0.04 1.69 1.67 3ncmA9 LYS 86 HD3 0.11 0.05 -0.23 -0.04 1.68 1.57 3ncmA9 LYS 86 HE2 0.11 -0.01 -0.06 -0.04 2.99 2.98 3ncmA9 LYS 86 HE3 0.24 -0.00 -0.11 -0.04 2.99 3.08 3ncmA9 ASP 87 H 0.11 0.14 0.14 -0.55 8.40 8.24 3ncmA9 ASP 87 HA 0.12 0.10 0.71 -0.75 4.63 4.81 3ncmA9 ASP 87 HB2 0.09 0.05 -0.10 -0.04 2.71 2.71 3ncmA9 ASP 87 HB3 0.10 -0.01 0.01 -0.04 2.70 2.75 3ncmA9 ILE 88 H 0.18 0.77 0.35 -0.55 8.25 9.00 3ncmA9 ILE 88 HA 0.12 0.03 0.85 -0.75 4.18 4.42 3ncmA9 ILE 88 HB 0.31 0.11 0.22 -0.04 1.89 2.49 3ncmA9 ILE 88 HG12 0.15 0.05 -0.10 -0.04 1.49 1.54 3ncmA9 ILE 88 HG13 0.11 0.03 -0.15 -0.04 1.21 1.16 3ncmA9 ILE 88 HG23 0.19 0.05 -0.06 -0.04 0.93 1.07 3ncmA9 ILE 88 HD13 0.08 -0.07 -0.21 -0.04 0.88 0.63 3ncmA9 GLN 89 H 0.10 0.08 -0.07 -0.55 8.47 8.04 3ncmA9 GLN 89 HA 0.14 0.11 0.83 -0.75 4.36 4.69 3ncmA9 GLN 89 HB2 0.07 -0.08 -0.01 -0.04 2.15 2.10 3ncmA9 GLN 89 HB3 0.07 0.02 0.04 -0.04 2.02 2.11 3ncmA9 GLN 89 HG2 0.08 0.04 -0.04 -0.04 2.40 2.44 3ncmA9 GLN 89 HG3 0.07 -0.02 -0.08 -0.04 2.39 2.32 3ncmA9 GLN 89 HE21 0.06 0.11 -0.05 -0.04 6.97 7.04 3ncmA9 GLN 89 HE22 0.04 -0.04 -0.04 -0.04 7.69 7.62 3ncmA9 VAL 90 H 0.19 0.40 0.27 -0.55 8.24 8.56 3ncmA9 VAL 90 HA 0.09 0.15 0.89 -0.75 4.13 4.51 3ncmA9 VAL 90 HB 0.15 -0.15 0.05 -0.04 2.12 2.13 3ncmA9 VAL 90 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.72 3ncmA9 VAL 90 HG23 -0.04 0.02 -0.13 -0.04 0.95 0.76 3ncmA9 ILE 91 H 0.08 0.40 0.17 -0.55 8.25 8.35 3ncmA9 ILE 91 HA 0.07 0.14 0.85 -0.75 4.18 4.49 3ncmA9 ILE 91 HB 0.03 0.09 0.16 -0.04 1.89 2.13 3ncmA9 ILE 91 HG12 0.05 0.01 -0.11 -0.04 1.49 1.40 3ncmA9 ILE 91 HG13 0.06 -0.04 -0.54 -0.04 1.21 0.65 3ncmA9 ILE 91 HG23 0.03 -0.02 0.02 -0.04 0.93 0.92 3ncmA9 ILE 91 HD13 0.03 0.00 -0.07 -0.04 0.88 0.80 3ncmA9 VAL 92 H 0.05 0.28 0.06 -0.55 8.24 8.08 3ncmA9 VAL 92 HA 0.07 0.34 0.40 -0.75 4.13 4.18 3ncmA9 VAL 92 HB 0.07 -0.03 -0.66 -0.04 2.12 1.46 3ncmA9 VAL 92 HG13 0.05 0.02 -0.24 -0.04 0.97 0.76 3ncmA9 VAL 92 HG23 0.08 0.00 -0.40 -0.04 0.95 0.59