============================================================================= 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 -18.169 3.140 5.818 -99.200 -91.000 PHE 4 1.000 -9.091 4.904 -0.940 -99.200 -91.000 PHE 13 1.000 9.122 5.000 5.458 -99.200 -91.000 TRP 35 1.040 -0.738 -2.027 0.068 -99.200 -91.000 TRP6 35 1.020 -0.057 0.263 0.120 -99.200 -91.000 HIS 37 0.900 2.972 1.881 -10.509 -99.200 -91.000 PHE 50 1.000 7.056 -5.405 -0.990 -99.200 -91.000 TYR 57 0.840 -0.738 2.872 7.537 -99.200 -91.000 TYR 71 0.840 5.276 0.393 -3.451 -99.200 -91.000 PHE 85 1.000 -8.467 3.903 -8.806 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ncmA5 TYR 1 HA 0.02 -0.03 0.12 -0.75 4.56 3.92 3ncmA5 TYR 1 HB2 0.02 -0.11 0.02 -0.04 3.06 2.95 3ncmA5 TYR 1 HB3 0.01 -0.01 0.02 -0.04 2.98 2.97 3ncmA5 TYR 1 HD2 0.02 -0.07 -0.14 -0.04 7.15 6.91 3ncmA5 TYR 1 HE2 0.01 -0.03 -0.04 -0.04 6.85 6.74 3ncmA5 VAL 2 H 0.26 0.12 -0.05 -0.55 8.24 8.02 3ncmA5 VAL 2 HA 0.02 0.29 0.34 -0.75 4.13 4.02 3ncmA5 VAL 2 HB 0.16 -0.04 0.04 -0.04 2.12 2.24 3ncmA5 VAL 2 HG13 0.18 -0.01 -0.27 -0.04 0.97 0.82 3ncmA5 VAL 2 HG23 0.03 0.01 -0.37 -0.04 0.95 0.58 3ncmA5 MET 3 H 0.17 0.43 -0.05 -0.55 8.47 8.47 3ncmA5 MET 3 HA 0.21 0.15 0.84 -0.75 4.52 4.97 3ncmA5 MET 3 HB2 0.20 -0.02 0.14 -0.04 2.15 2.43 3ncmA5 MET 3 HB3 0.13 0.04 -0.03 -0.04 2.03 2.14 3ncmA5 MET 3 HG2 0.33 -0.08 -0.37 -0.04 2.63 2.46 3ncmA5 MET 3 HG3 0.27 0.06 -0.06 -0.04 2.56 2.79 3ncmA5 MET 3 HE3 -0.20 0.00 -0.04 -0.04 2.10 1.82 3ncmA5 PHE 4 H 0.43 0.18 0.07 -0.55 8.34 8.48 3ncmA5 PHE 4 HA 0.00 0.09 0.52 -0.75 4.62 4.48 3ncmA5 PHE 4 HB2 -0.03 -0.03 0.16 -0.04 3.15 3.21 3ncmA5 PHE 4 HB3 -0.02 0.04 -0.04 -0.04 3.06 2.99 3ncmA5 PHE 4 HD2 -0.04 -0.01 -0.18 -0.04 7.28 7.01 3ncmA5 PHE 4 HE2 -0.06 -0.01 -0.26 -0.04 7.38 7.01 3ncmA5 PHE 4 HZ -0.05 -0.05 -0.61 -0.04 7.32 6.58 3ncmA5 LYS 5 H 0.00 0.76 0.22 -0.55 8.42 8.84 3ncmA5 LYS 5 HA 0.08 0.11 0.77 -0.75 4.32 4.52 3ncmA5 LYS 5 HB2 0.06 -0.04 -0.08 -0.04 1.87 1.77 3ncmA5 LYS 5 HB3 0.06 0.03 -0.12 -0.04 1.79 1.72 3ncmA5 LYS 5 HG2 0.05 0.18 -0.18 -0.04 1.46 1.46 3ncmA5 LYS 5 HG3 0.03 -0.02 -0.49 -0.04 1.46 0.94 3ncmA5 LYS 5 HD2 0.05 -0.02 -0.14 -0.04 1.69 1.54 3ncmA5 LYS 5 HD3 0.05 0.01 -0.13 -0.04 1.68 1.58 3ncmA5 LYS 5 HE2 0.02 0.00 -0.47 -0.04 2.99 2.50 3ncmA5 LYS 5 HE3 0.05 -0.07 -0.17 -0.04 2.99 2.76 3ncmA5 ASN 6 H 0.06 0.12 0.07 -0.55 8.53 8.24 3ncmA5 ASN 6 HA 0.06 0.00 0.30 -0.75 4.76 4.37 3ncmA5 ASN 6 HB2 0.09 -0.02 -0.04 -0.04 2.88 2.86 3ncmA5 ASN 6 HB3 0.16 0.03 0.09 -0.04 2.79 3.03 3ncmA5 ASN 6 HD21 0.14 0.01 -0.07 -0.04 7.03 7.06 3ncmA5 ASN 6 HD22 0.11 0.00 -0.03 -0.04 7.74 7.78 3ncmA5 ALA 7 H 0.05 0.06 -0.22 -0.55 8.40 7.74 3ncmA5 ALA 7 HA -0.00 0.30 0.59 -0.75 4.34 4.47 3ncmA5 ALA 7 HB3 0.04 0.04 -0.09 -0.04 1.41 1.36 3ncmA5 PRO 8 HA 0.03 -0.01 0.40 -0.51 4.44 4.35 3ncmA5 PRO 8 HB2 0.02 0.07 0.01 -0.04 2.28 2.33 3ncmA5 PRO 8 HB3 0.02 0.01 0.04 -0.04 2.02 2.05 3ncmA5 PRO 8 HG2 0.03 0.01 0.05 -0.04 2.03 2.08 3ncmA5 PRO 8 HG3 0.03 0.00 -0.01 -0.04 2.03 2.02 3ncmA5 PRO 8 HD2 0.01 0.20 -0.01 -0.04 3.68 3.84 3ncmA5 PRO 8 HD3 0.04 0.01 -0.36 -0.04 3.65 3.30 3ncmA5 THR 9 H 0.04 0.13 0.27 -0.55 8.28 8.17 3ncmA5 THR 9 HA 0.07 0.00 0.43 -0.75 4.39 4.13 3ncmA5 THR 9 HB 0.04 -0.03 0.22 -0.04 4.32 4.50 3ncmA5 THR 9 HG23 0.05 -0.01 0.10 -0.04 1.22 1.32 3ncmA5 PRO 10 HA 0.04 0.15 0.64 -0.51 4.44 4.76 3ncmA5 PRO 10 HB2 0.01 0.01 0.18 -0.04 2.28 2.44 3ncmA5 PRO 10 HB3 0.02 -0.00 0.12 -0.04 2.02 2.13 3ncmA5 PRO 10 HG2 0.01 0.01 0.11 -0.04 2.03 2.13 3ncmA5 PRO 10 HG3 0.02 0.02 0.11 -0.04 2.03 2.14 3ncmA5 PRO 10 HD2 0.02 0.04 0.08 -0.04 3.68 3.78 3ncmA5 PRO 10 HD3 0.03 0.07 0.23 -0.04 3.65 3.93 3ncmA5 GLN 11 H 0.05 0.90 0.53 -0.55 8.47 9.41 3ncmA5 GLN 11 HA -0.02 0.12 0.77 -0.75 4.36 4.48 3ncmA5 GLN 11 HB2 0.02 -0.12 0.18 -0.04 2.15 2.19 3ncmA5 GLN 11 HB3 0.05 0.21 0.07 -0.04 2.02 2.31 3ncmA5 GLN 11 HG2 0.08 0.28 0.14 -0.04 2.40 2.86 3ncmA5 GLN 11 HG3 0.11 -0.15 -0.10 -0.04 2.39 2.20 3ncmA5 GLN 11 HE21 0.27 -0.06 -0.10 -0.04 6.97 7.05 3ncmA5 GLN 11 HE22 0.02 0.03 -0.13 -0.04 7.69 7.57 3ncmA5 GLU 12 H -0.18 0.18 0.15 -0.55 8.60 8.20 3ncmA5 GLU 12 HA 0.01 0.23 0.73 -0.75 4.29 4.51 3ncmA5 GLU 12 HB2 -0.04 0.09 -0.40 -0.04 2.09 1.70 3ncmA5 GLU 12 HB3 -0.11 -0.04 0.04 -0.04 1.99 1.84 3ncmA5 GLU 12 HG2 -0.03 0.09 -0.19 -0.04 2.34 2.17 3ncmA5 GLU 12 HG3 0.00 -0.06 -0.07 -0.04 2.34 2.17 3ncmA5 PHE 13 H 0.13 0.54 0.26 -0.55 8.34 8.72 3ncmA5 PHE 13 HA -0.02 0.19 0.82 -0.75 4.62 4.86 3ncmA5 PHE 13 HB2 -0.05 0.04 0.02 -0.04 3.15 3.12 3ncmA5 PHE 13 HB3 -0.05 -0.03 0.09 -0.04 3.06 3.03 3ncmA5 PHE 13 HD2 -0.06 -0.01 -0.05 -0.04 7.28 7.12 3ncmA5 PHE 13 HE2 -0.05 0.10 0.09 -0.04 7.38 7.49 3ncmA5 PHE 13 HZ -0.02 0.03 0.08 -0.04 7.32 7.36 3ncmA5 LYS 14 H 0.24 0.14 0.09 -0.55 8.42 8.33 3ncmA5 LYS 14 HA 0.05 0.11 0.81 -0.75 4.32 4.54 3ncmA5 LYS 14 HB2 0.05 0.01 -0.03 -0.04 1.87 1.86 3ncmA5 LYS 14 HB3 0.07 -0.03 0.01 -0.04 1.79 1.80 3ncmA5 LYS 14 HG2 0.03 0.13 -0.27 -0.04 1.46 1.31 3ncmA5 LYS 14 HG3 0.03 -0.05 0.04 -0.04 1.46 1.43 3ncmA5 LYS 14 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.62 3ncmA5 LYS 14 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.59 3ncmA5 LYS 14 HE2 0.01 0.02 -0.05 -0.04 2.99 2.94 3ncmA5 LYS 14 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 3ncmA5 GLU 15 H 0.03 0.09 0.14 -0.55 8.60 8.32 3ncmA5 GLU 15 HA 0.02 0.31 0.54 -0.75 4.29 4.41 3ncmA5 GLU 15 HB2 0.03 -0.05 0.21 -0.04 2.09 2.24 3ncmA5 GLU 15 HB3 0.02 0.02 0.18 -0.04 1.99 2.17 3ncmA5 GLU 15 HG2 0.02 0.03 0.10 -0.04 2.34 2.45 3ncmA5 GLU 15 HG3 0.03 -0.01 0.08 -0.04 2.34 2.40 3ncmA5 GLY 16 H -0.00 0.67 0.43 -0.55 8.43 8.98 3ncmA5 GLY 16 HA2 -0.01 -0.09 0.37 -0.51 4.01 3.78 3ncmA5 GLY 16 HA3 0.00 0.05 0.73 -0.51 4.01 4.28 3ncmA5 GLU 17 H -0.01 0.47 0.16 -0.55 8.60 8.67 3ncmA5 GLU 17 HA -0.02 0.16 0.83 -0.75 4.29 4.51 3ncmA5 GLU 17 HB2 0.03 0.00 -0.18 -0.04 2.09 1.90 3ncmA5 GLU 17 HB3 0.04 0.11 0.04 -0.04 1.99 2.13 3ncmA5 GLU 17 HG2 0.05 0.07 -0.22 -0.04 2.34 2.19 3ncmA5 GLU 17 HG3 0.02 -0.08 0.09 -0.04 2.34 2.33 3ncmA5 ASP 18 H -0.04 0.18 0.10 -0.55 8.40 8.10 3ncmA5 ASP 18 HA -0.15 -0.08 0.73 -0.75 4.63 4.38 3ncmA5 ASP 18 HB2 -0.07 0.00 0.22 -0.04 2.71 2.83 3ncmA5 ASP 18 HB3 -0.11 0.06 0.04 -0.04 2.70 2.65 3ncmA5 ALA 19 H -0.33 0.56 0.32 -0.55 8.40 8.40 3ncmA5 ALA 19 HA -1.12 0.12 0.70 -0.75 4.34 3.29 3ncmA5 ALA 19 HB3 -0.86 0.00 0.02 -0.04 1.41 0.53 3ncmA5 VAL 20 H -1.42 0.26 0.16 -0.55 8.24 6.68 3ncmA5 VAL 20 HA -0.37 0.25 0.64 -0.75 4.13 3.89 3ncmA5 VAL 20 HB 0.01 0.00 -0.06 -0.04 2.12 2.03 3ncmA5 VAL 20 HG13 0.13 -0.01 -0.34 -0.04 0.97 0.70 3ncmA5 VAL 20 HG23 -0.14 0.04 -0.31 -0.04 0.95 0.51 3ncmA5 ILE 21 H -0.42 0.28 0.12 -0.55 8.25 7.67 3ncmA5 ILE 21 HA -0.11 0.15 0.81 -0.75 4.18 4.28 3ncmA5 ILE 21 HB -1.10 -0.09 0.15 -0.04 1.89 0.82 3ncmA5 ILE 21 HG12 -0.54 0.01 -0.14 -0.04 1.49 0.78 3ncmA5 ILE 21 HG13 -0.72 0.15 0.02 -0.04 1.21 0.62 3ncmA5 ILE 21 HG23 0.13 0.04 -0.11 -0.04 0.93 0.94 3ncmA5 ILE 21 HD13 -1.36 0.00 -0.06 -0.04 0.88 -0.58 3ncmA5 VAL 22 H -0.00 0.21 0.11 -0.55 8.24 8.00 3ncmA5 VAL 22 HA -1.17 -0.03 0.46 -0.75 4.13 2.64 3ncmA5 VAL 22 HB -0.01 0.05 0.16 -0.04 2.12 2.28 3ncmA5 VAL 22 HG13 0.08 0.05 -0.07 -0.04 0.97 0.99 3ncmA5 VAL 22 HG23 0.18 0.01 -0.01 -0.04 0.95 1.09 3ncmA5 CYS 23 H -1.34 0.12 0.03 -0.55 8.50 6.76 3ncmA5 CYS 23 HA -0.09 0.05 0.54 -0.75 4.58 4.32 3ncmA5 CYS 23 HB2 0.24 -0.02 -0.61 -0.04 2.97 2.54 3ncmA5 CYS 23 HB3 -0.02 0.11 0.10 -0.04 2.97 3.12 3ncmA5 ASP 24 H 0.01 0.49 0.10 -0.55 8.40 8.45 3ncmA5 ASP 24 HA 0.19 0.21 0.72 -0.75 4.63 5.00 3ncmA5 ASP 24 HB2 0.18 0.11 0.03 -0.04 2.71 2.98 3ncmA5 ASP 24 HB3 0.09 -0.17 -0.20 -0.04 2.70 2.37 3ncmA5 VAL 25 H -0.02 0.30 0.15 -0.55 8.24 8.12 3ncmA5 VAL 25 HA -0.18 0.11 0.71 -0.75 4.13 4.03 3ncmA5 VAL 25 HB -0.25 0.01 -0.05 -0.04 2.12 1.78 3ncmA5 VAL 25 HG13 -0.42 -0.03 -0.38 -0.04 0.97 0.10 3ncmA5 VAL 25 HG23 -0.76 0.05 -0.43 -0.04 0.95 -0.22 3ncmA5 VAL 26 H 0.01 0.72 0.09 -0.55 8.24 8.51 3ncmA5 VAL 26 HA -0.03 0.20 0.69 -0.75 4.13 4.23 3ncmA5 VAL 26 HB 0.18 -0.19 0.24 -0.04 2.12 2.31 3ncmA5 VAL 26 HG13 0.08 0.04 -0.03 -0.04 0.97 1.02 3ncmA5 VAL 26 HG23 0.07 0.00 -0.05 -0.04 0.95 0.94 3ncmA5 SER 27 H -0.09 0.30 -0.17 -0.55 8.46 7.94 3ncmA5 SER 27 HA -0.13 0.18 0.63 -0.75 4.49 4.41 3ncmA5 SER 27 HB2 -0.08 0.09 -0.22 -0.04 3.95 3.70 3ncmA5 SER 27 HB3 -0.07 -0.05 -0.14 -0.04 3.93 3.63 3ncmA5 SER 28 H -0.16 0.10 0.12 -0.55 8.46 7.97 3ncmA5 SER 28 HA -0.33 0.08 0.34 -0.75 4.49 3.83 3ncmA5 SER 28 HB2 -0.09 0.16 0.16 -0.04 3.95 4.13 3ncmA5 SER 28 HB3 -0.08 -0.13 0.18 -0.04 3.93 3.86 3ncmA5 LEU 29 H -0.06 -0.04 -0.07 -0.55 8.37 7.66 3ncmA5 LEU 29 HA -0.05 0.14 0.42 -0.75 4.35 4.11 3ncmA5 LEU 29 HB2 -0.04 -0.11 -0.32 -0.04 1.64 1.12 3ncmA5 LEU 29 HB3 -0.02 -0.04 0.01 -0.04 1.64 1.55 3ncmA5 LEU 29 HG -0.05 0.29 0.29 -0.04 1.64 2.13 3ncmA5 LEU 29 HD13 -0.02 -0.04 -0.02 -0.04 0.93 0.82 3ncmA5 LEU 29 HD23 -0.02 -0.03 0.02 -0.04 0.89 0.82 3ncmA5 PRO 30 HA -0.01 0.07 0.45 -0.51 4.44 4.44 3ncmA5 PRO 30 HB2 -0.00 -0.03 0.09 -0.04 2.28 2.29 3ncmA5 PRO 30 HB3 -0.00 0.02 0.13 -0.04 2.02 2.12 3ncmA5 PRO 30 HG2 -0.01 -0.06 0.15 -0.04 2.03 2.06 3ncmA5 PRO 30 HG3 -0.01 0.04 0.11 -0.04 2.03 2.13 3ncmA5 PRO 30 HD2 -0.03 -0.06 0.22 -0.04 3.68 3.77 3ncmA5 PRO 30 HD3 -0.02 0.14 0.15 -0.04 3.65 3.88 3ncmA5 PRO 31 HA 0.00 0.03 0.38 -0.51 4.44 4.34 3ncmA5 PRO 31 HB2 -0.01 0.29 0.24 -0.04 2.28 2.76 3ncmA5 PRO 31 HB3 -0.00 -0.12 0.36 -0.04 2.02 2.22 3ncmA5 PRO 31 HG2 -0.02 0.05 0.06 -0.04 2.03 2.08 3ncmA5 PRO 31 HG3 -0.01 -0.27 0.21 -0.04 2.03 1.92 3ncmA5 PRO 31 HD2 -0.03 -0.11 0.01 -0.04 3.68 3.52 3ncmA5 PRO 31 HD3 -0.01 0.06 0.21 -0.04 3.65 3.87 3ncmA5 THR 32 H -0.00 0.40 0.30 -0.55 8.28 8.43 3ncmA5 THR 32 HA -0.02 0.08 0.41 -0.75 4.39 4.11 3ncmA5 THR 32 HB 0.03 0.07 0.03 -0.04 4.32 4.41 3ncmA5 THR 32 HG23 0.03 -0.01 0.14 -0.04 1.22 1.34 3ncmA5 ILE 33 H -0.01 0.15 0.16 -0.55 8.25 8.00 3ncmA5 ILE 33 HA -0.09 0.19 0.73 -0.75 4.18 4.26 3ncmA5 ILE 33 HB -0.16 0.01 -0.02 -0.04 1.89 1.68 3ncmA5 ILE 33 HG12 -0.49 -0.14 -0.11 -0.04 1.49 0.71 3ncmA5 ILE 33 HG13 -0.25 -0.04 -0.53 -0.04 1.21 0.36 3ncmA5 ILE 33 HG23 -0.10 0.04 -0.12 -0.04 0.93 0.71 3ncmA5 ILE 33 HD13 -0.49 0.04 -0.15 -0.04 0.88 0.24 3ncmA5 ILE 34 H -0.15 0.18 0.21 -0.55 8.25 7.93 3ncmA5 ILE 34 HA 0.06 0.14 0.88 -0.75 4.18 4.50 3ncmA5 ILE 34 HB -0.01 0.02 0.16 -0.04 1.89 2.02 3ncmA5 ILE 34 HG12 0.03 0.02 -0.11 -0.04 1.49 1.38 3ncmA5 ILE 34 HG13 0.00 0.02 -0.53 -0.04 1.21 0.66 3ncmA5 ILE 34 HG23 0.05 -0.03 -0.11 -0.04 0.93 0.79 3ncmA5 ILE 34 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.79 3ncmA5 TRP 35 H 0.33 0.13 0.10 -0.55 7.97 7.98 3ncmA5 TRP 35 HA 0.12 0.34 0.76 -0.75 4.62 5.09 3ncmA5 TRP 35 HB2 0.13 -0.11 0.20 -0.04 3.23 3.41 3ncmA5 TRP 35 HB3 0.24 0.07 0.06 -0.04 3.23 3.56 3ncmA5 TRP 35 HD1 0.08 -0.01 -0.11 -0.04 7.22 7.14 3ncmA5 TRP 35 HE1 0.04 0.11 -0.37 -0.04 10.20 9.94 3ncmA5 TRP 35 HE3 0.29 0.01 -0.16 -0.04 7.59 7.69 3ncmA5 TRP 35 HZ2 -0.09 0.26 0.03 -0.04 7.44 7.59 3ncmA5 TRP 35 HZ3 0.07 0.01 -0.19 -0.04 7.13 6.99 3ncmA5 TRP 35 HH2 -0.12 0.05 -0.36 -0.04 7.19 6.72 3ncmA5 LYS 36 H 0.12 0.77 0.34 -0.55 8.42 9.09 3ncmA5 LYS 36 HA 0.09 -0.10 0.82 -0.75 4.32 4.37 3ncmA5 LYS 36 HB2 0.03 0.15 0.04 -0.04 1.87 2.05 3ncmA5 LYS 36 HB3 0.05 0.04 0.09 -0.04 1.79 1.93 3ncmA5 LYS 36 HG2 -0.01 -0.13 0.16 -0.04 1.46 1.44 3ncmA5 LYS 36 HG3 0.02 -0.04 0.11 -0.04 1.46 1.51 3ncmA5 LYS 36 HD2 -0.02 0.07 -0.04 -0.04 1.69 1.65 3ncmA5 LYS 36 HD3 -0.05 0.03 -0.01 -0.04 1.68 1.62 3ncmA5 LYS 36 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.86 3ncmA5 LYS 36 HE3 -0.01 0.03 -0.05 -0.04 2.99 2.92 3ncmA5 HIS 37 H 0.02 -0.01 0.18 -0.55 8.41 8.06 3ncmA5 HIS 37 HA -0.06 -0.03 0.43 -0.75 4.63 4.21 3ncmA5 HIS 37 HB2 -0.01 -0.10 -0.20 -0.04 3.26 2.90 3ncmA5 HIS 37 HB3 -0.07 0.21 0.28 -0.04 3.20 3.58 3ncmA5 HIS 37 HD2 -0.03 -0.03 0.03 -0.04 6.97 6.90 3ncmA5 HIS 37 HE1 -0.02 0.00 0.06 -0.04 7.75 7.75 3ncmA5 LYS 38 H -0.36 0.13 0.15 -0.55 8.42 7.79 3ncmA5 LYS 38 HA -0.10 0.06 0.30 -0.75 4.32 3.83 3ncmA5 LYS 38 HB2 -0.38 -0.07 -0.25 -0.04 1.87 1.14 3ncmA5 LYS 38 HB3 -0.57 0.17 0.06 -0.04 1.79 1.41 3ncmA5 LYS 38 HG2 -0.24 0.08 0.06 -0.04 1.46 1.32 3ncmA5 LYS 38 HG3 -0.06 -0.07 0.15 -0.04 1.46 1.44 3ncmA5 LYS 38 HD2 0.06 0.13 0.03 -0.04 1.69 1.87 3ncmA5 LYS 38 HD3 -0.02 -0.11 0.03 -0.04 1.68 1.54 3ncmA5 LYS 38 HE2 -0.09 -0.14 -0.14 -0.04 2.99 2.58 3ncmA5 LYS 38 HE3 0.10 0.24 -0.69 -0.04 2.99 2.60 3ncmA5 GLY 39 H -0.15 -0.14 -0.19 -0.55 8.43 7.40 3ncmA5 GLY 39 HA2 -0.09 0.02 0.17 -0.51 4.01 3.60 3ncmA5 GLY 39 HA3 -0.11 0.24 0.66 -0.51 4.01 4.29 3ncmA5 ARG 40 H -0.11 -0.20 -0.18 -0.55 8.46 7.42 3ncmA5 ARG 40 HA -0.06 -0.16 0.36 -0.75 4.34 3.73 3ncmA5 ARG 40 HB2 -0.06 0.16 -0.40 -0.04 1.90 1.56 3ncmA5 ARG 40 HB3 -0.05 0.05 0.10 -0.04 1.80 1.87 3ncmA5 ARG 40 HG2 -0.06 0.06 -0.03 -0.04 1.67 1.60 3ncmA5 ARG 40 HG3 -0.07 -0.03 0.05 -0.04 1.67 1.57 3ncmA5 ARG 40 HD2 -0.14 -0.18 0.02 -0.04 3.22 2.88 3ncmA5 ARG 40 HD3 -0.09 0.05 -0.20 -0.04 3.22 2.94 3ncmA5 ASP 41 H 0.01 -0.18 0.07 -0.55 8.40 7.75 3ncmA5 ASP 41 HA 0.07 0.09 0.33 -0.75 4.63 4.36 3ncmA5 ASP 41 HB2 0.00 -0.07 -0.26 -0.04 2.71 2.34 3ncmA5 ASP 41 HB3 0.00 0.12 0.17 -0.04 2.70 2.95 3ncmA5 VAL 42 H 0.13 0.78 0.24 -0.55 8.24 8.84 3ncmA5 VAL 42 HA -0.11 0.14 0.41 -0.75 4.13 3.82 3ncmA5 VAL 42 HB -0.26 -0.05 0.06 -0.04 2.12 1.83 3ncmA5 VAL 42 HG13 0.12 0.07 -0.10 -0.04 0.97 1.02 3ncmA5 VAL 42 HG23 0.26 -0.03 -0.00 -0.04 0.95 1.14 3ncmA5 ILE 43 H 0.11 0.08 -0.14 -0.55 8.25 7.75 3ncmA5 ILE 43 HA 0.07 0.08 0.35 -0.75 4.18 3.93 3ncmA5 ILE 43 HB 0.07 -0.01 -0.01 -0.04 1.89 1.90 3ncmA5 ILE 43 HG12 0.20 -0.16 0.13 -0.04 1.49 1.62 3ncmA5 ILE 43 HG13 0.14 0.10 0.10 -0.04 1.21 1.51 3ncmA5 ILE 43 HG23 0.06 0.03 0.00 -0.04 0.93 0.98 3ncmA5 ILE 43 HD13 0.19 0.03 0.02 -0.04 0.88 1.08 3ncmA5 LEU 44 H 0.01 0.21 -0.65 -0.55 8.37 7.39 3ncmA5 LEU 44 HA 0.00 0.12 0.61 -0.75 4.35 4.33 3ncmA5 LEU 44 HB2 -0.01 0.24 0.11 -0.04 1.64 1.94 3ncmA5 LEU 44 HB3 -0.01 -0.01 0.02 -0.04 1.64 1.60 3ncmA5 LEU 44 HG 0.00 0.02 -0.03 -0.04 1.64 1.59 3ncmA5 LEU 44 HD13 0.02 -0.03 -0.20 -0.04 0.93 0.68 3ncmA5 LEU 44 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.83 3ncmA5 LYS 45 H -0.04 0.18 -0.07 -0.55 8.42 7.92 3ncmA5 LYS 45 HA -0.04 0.15 0.75 -0.75 4.32 4.42 3ncmA5 LYS 45 HB2 -0.09 -0.06 0.04 -0.04 1.87 1.72 3ncmA5 LYS 45 HB3 -0.08 0.08 0.06 -0.04 1.79 1.81 3ncmA5 LYS 45 HG2 -0.14 0.09 0.30 -0.04 1.46 1.66 3ncmA5 LYS 45 HG3 -0.22 -0.19 0.06 -0.04 1.46 1.07 3ncmA5 LYS 45 HD2 -0.19 -0.05 0.01 -0.04 1.69 1.43 3ncmA5 LYS 45 HD3 -0.16 0.17 0.00 -0.04 1.68 1.65 3ncmA5 LYS 45 HE2 -0.44 -0.04 0.01 -0.04 2.99 2.47 3ncmA5 LYS 45 HE3 -0.79 -0.13 0.02 -0.04 2.99 2.05 3ncmA5 LYS 46 H -0.07 0.54 0.16 -0.55 8.42 8.50 3ncmA5 LYS 46 HA 0.02 -0.01 0.33 -0.75 4.32 3.90 3ncmA5 LYS 46 HB2 0.00 0.13 -0.29 -0.04 1.87 1.67 3ncmA5 LYS 46 HB3 0.03 -0.01 0.16 -0.04 1.79 1.93 3ncmA5 LYS 46 HG2 0.01 0.02 -0.34 -0.04 1.46 1.11 3ncmA5 LYS 46 HG3 0.02 -0.01 -0.06 -0.04 1.46 1.38 3ncmA5 LYS 46 HD2 0.06 -0.02 0.00 -0.04 1.69 1.68 3ncmA5 LYS 46 HD3 0.06 -0.07 0.06 -0.04 1.68 1.69 3ncmA5 LYS 46 HE2 0.04 -0.02 0.06 -0.04 2.99 3.03 3ncmA5 LYS 46 HE3 0.07 0.22 0.11 -0.04 2.99 3.35 3ncmA5 ASP 47 H -0.14 -0.02 -0.13 -0.55 8.40 7.56 3ncmA5 ASP 47 HA -0.00 0.11 0.28 -0.75 4.63 4.27 3ncmA5 ASP 47 HB2 -0.03 0.00 -0.00 -0.04 2.71 2.64 3ncmA5 ASP 47 HB3 0.10 -0.13 0.04 -0.04 2.70 2.67 3ncmA5 VAL 48 H 0.05 0.11 0.15 -0.55 8.24 7.99 3ncmA5 VAL 48 HA 0.03 0.15 0.42 -0.75 4.13 3.99 3ncmA5 VAL 48 HB 0.02 0.02 0.09 -0.04 2.12 2.21 3ncmA5 VAL 48 HG13 0.02 0.01 0.09 -0.04 0.97 1.04 3ncmA5 VAL 48 HG23 0.03 -0.00 -0.00 -0.04 0.95 0.94 3ncmA5 ARG 49 H 0.15 -0.01 -0.51 -0.55 8.46 7.55 3ncmA5 ARG 49 HA -0.02 0.22 0.83 -0.75 4.34 4.61 3ncmA5 ARG 49 HB2 -0.08 0.00 0.33 -0.04 1.90 2.11 3ncmA5 ARG 49 HB3 0.01 0.03 -0.00 -0.04 1.80 1.80 3ncmA5 ARG 49 HG2 0.16 -0.08 -0.00 -0.04 1.67 1.70 3ncmA5 ARG 49 HG3 0.27 -0.01 -0.03 -0.04 1.67 1.86 3ncmA5 ARG 49 HD2 0.03 -0.13 0.00 -0.04 3.22 3.08 3ncmA5 ARG 49 HD3 0.02 0.13 0.07 -0.04 3.22 3.40 3ncmA5 PHE 50 H 0.13 0.43 -0.41 -0.55 8.34 7.93 3ncmA5 PHE 50 HA -0.10 0.18 0.69 -0.75 4.62 4.63 3ncmA5 PHE 50 HB2 -0.02 0.02 -0.10 -0.04 3.15 3.01 3ncmA5 PHE 50 HB3 -0.04 -0.02 -0.04 -0.04 3.06 2.92 3ncmA5 PHE 50 HD2 -0.05 -0.13 -0.31 -0.04 7.28 6.75 3ncmA5 PHE 50 HE2 0.09 -0.02 -0.07 -0.04 7.38 7.34 3ncmA5 PHE 50 HZ 0.17 0.03 -0.04 -0.04 7.32 7.43 3ncmA5 ILE 51 H -0.14 0.57 0.07 -0.55 8.25 8.19 3ncmA5 ILE 51 HA 0.02 0.19 0.87 -0.75 4.18 4.50 3ncmA5 ILE 51 HB -0.07 -0.04 0.11 -0.04 1.89 1.85 3ncmA5 ILE 51 HG12 0.00 0.09 -0.11 -0.04 1.49 1.43 3ncmA5 ILE 51 HG13 -0.02 -0.14 -0.57 -0.04 1.21 0.44 3ncmA5 ILE 51 HG23 -0.01 0.02 -0.13 -0.04 0.93 0.76 3ncmA5 ILE 51 HD13 -0.03 0.00 -0.05 -0.04 0.88 0.75 3ncmA5 VAL 52 H 0.03 0.19 0.08 -0.55 8.24 7.99 3ncmA5 VAL 52 HA -0.03 0.13 0.77 -0.75 4.13 4.24 3ncmA5 VAL 52 HB 0.11 0.02 0.11 -0.04 2.12 2.32 3ncmA5 VAL 52 HG13 0.29 0.00 -0.05 -0.04 0.97 1.16 3ncmA5 VAL 52 HG23 0.13 -0.02 -0.03 -0.04 0.95 0.99 3ncmA5 LEU 53 H 0.06 0.36 0.24 -0.55 8.37 8.48 3ncmA5 LEU 53 HA 0.01 0.14 0.48 -0.75 4.35 4.23 3ncmA5 LEU 53 HB2 0.06 -0.10 0.09 -0.04 1.64 1.65 3ncmA5 LEU 53 HB3 -0.03 -0.07 0.10 -0.04 1.64 1.60 3ncmA5 LEU 53 HG -0.02 0.09 -0.03 -0.04 1.64 1.64 3ncmA5 LEU 53 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.78 3ncmA5 LEU 53 HD23 -0.04 0.02 -0.02 -0.04 0.89 0.82 3ncmA5 SER 54 H -0.00 0.16 0.17 -0.55 8.46 8.23 3ncmA5 SER 54 HA 0.02 0.15 0.41 -0.75 4.49 4.32 3ncmA5 SER 54 HB2 -0.01 0.07 0.10 -0.04 3.95 4.07 3ncmA5 SER 54 HB3 -0.00 0.03 0.16 -0.04 3.93 4.08 3ncmA5 ASN 55 H -0.02 -0.04 -0.42 -0.55 8.53 7.50 3ncmA5 ASN 55 HA 0.00 0.22 0.60 -0.75 4.76 4.83 3ncmA5 ASN 55 HB2 -0.17 0.04 0.11 -0.04 2.88 2.82 3ncmA5 ASN 55 HB3 -0.14 -0.00 0.02 -0.04 2.79 2.62 3ncmA5 ASN 55 HD21 -1.11 0.04 -0.05 -0.04 7.03 5.87 3ncmA5 ASN 55 HD22 -1.40 -0.03 -0.09 -0.04 7.74 6.18 3ncmA5 ASN 56 H 0.12 0.39 -0.52 -0.55 8.53 7.98 3ncmA5 ASN 56 HA 0.23 0.03 0.26 -0.75 4.76 4.53 3ncmA5 ASN 56 HB2 0.14 0.24 0.28 -0.04 2.88 3.51 3ncmA5 ASN 56 HB3 0.06 -0.12 0.19 -0.04 2.79 2.89 3ncmA5 ASN 56 HD21 0.01 -0.21 0.08 -0.04 7.03 6.87 3ncmA5 ASN 56 HD22 0.00 0.10 0.04 -0.04 7.74 7.84 3ncmA5 TYR 57 H 0.35 -0.05 -0.15 -0.55 8.29 7.88 3ncmA5 TYR 57 HA 0.32 0.35 0.75 -0.75 4.56 5.22 3ncmA5 TYR 57 HB2 0.03 -0.15 -0.02 -0.04 3.06 2.87 3ncmA5 TYR 57 HB3 -0.03 -0.05 -0.09 -0.04 2.98 2.77 3ncmA5 TYR 57 HD2 0.06 0.05 -0.49 -0.04 7.15 6.74 3ncmA5 TYR 57 HE2 0.05 0.05 -0.14 -0.04 6.85 6.77 3ncmA5 LEU 58 H -0.33 0.39 0.17 -0.55 8.37 8.05 3ncmA5 LEU 58 HA -0.41 0.18 0.84 -0.75 4.35 4.21 3ncmA5 LEU 58 HB2 -2.64 0.08 -0.13 -0.04 1.64 -1.09 3ncmA5 LEU 58 HB3 -1.34 -0.07 0.18 -0.04 1.64 0.37 3ncmA5 LEU 58 HG -0.60 -0.00 -0.29 -0.04 1.64 0.71 3ncmA5 LEU 58 HD13 -0.31 0.01 -0.20 -0.04 0.93 0.39 3ncmA5 LEU 58 HD23 -0.43 -0.00 -0.08 -0.04 0.89 0.34 3ncmA5 GLN 59 H -0.21 0.52 0.10 -0.55 8.47 8.33 3ncmA5 GLN 59 HA -0.31 0.20 0.70 -0.75 4.36 4.20 3ncmA5 GLN 59 HB2 -0.15 0.22 0.27 -0.04 2.15 2.45 3ncmA5 GLN 59 HB3 -0.18 -0.01 -0.02 -0.04 2.02 1.77 3ncmA5 GLN 59 HG2 -0.11 -0.11 -0.09 -0.04 2.40 2.05 3ncmA5 GLN 59 HG3 -0.08 -0.01 -0.01 -0.04 2.39 2.25 3ncmA5 GLN 59 HE21 -0.18 0.19 -0.22 -0.04 6.97 6.71 3ncmA5 GLN 59 HE22 -0.11 -0.02 -0.16 -0.04 7.69 7.36 3ncmA5 ILE 60 H -0.50 0.41 0.16 -0.55 8.25 7.77 3ncmA5 ILE 60 HA -0.79 0.39 0.84 -0.75 4.18 3.86 3ncmA5 ILE 60 HB -0.52 -0.08 0.10 -0.04 1.89 1.36 3ncmA5 ILE 60 HG12 -1.74 0.04 -0.09 -0.04 1.49 -0.34 3ncmA5 ILE 60 HG13 -0.78 0.08 -0.23 -0.04 1.21 0.24 3ncmA5 ILE 60 HG23 -0.46 -0.03 -0.04 -0.04 0.93 0.37 3ncmA5 ILE 60 HD13 -0.53 -0.01 -0.10 -0.04 0.88 0.20 3ncmA5 ARG 61 H -0.28 0.39 0.12 -0.55 8.46 8.15 3ncmA5 ARG 61 HA -0.16 -0.01 0.55 -0.75 4.34 3.96 3ncmA5 ARG 61 HB2 -0.11 0.05 0.10 -0.04 1.90 1.90 3ncmA5 ARG 61 HB3 -0.07 -0.02 0.15 -0.04 1.80 1.82 3ncmA5 ARG 61 HG2 -0.09 -0.04 -0.00 -0.04 1.67 1.50 3ncmA5 ARG 61 HG3 -0.06 0.05 -0.01 -0.04 1.67 1.60 3ncmA5 ARG 61 HD2 -0.05 0.01 -0.41 -0.04 3.22 2.72 3ncmA5 ARG 61 HD3 -0.05 -0.00 -0.11 -0.04 3.22 3.02 3ncmA5 GLY 62 H -0.12 0.25 -0.06 -0.55 8.43 7.95 3ncmA5 GLY 62 HA2 -0.05 -0.02 -0.03 -0.51 4.01 3.40 3ncmA5 GLY 62 HA3 -0.04 0.12 0.59 -0.51 4.01 4.16 3ncmA5 ILE 63 H -0.14 0.15 -0.76 -0.55 8.25 6.95 3ncmA5 ILE 63 HA -0.09 -0.02 0.26 -0.75 4.18 3.57 3ncmA5 ILE 63 HB -0.24 0.06 0.01 -0.04 1.89 1.68 3ncmA5 ILE 63 HG12 -0.03 -0.05 -0.15 -0.04 1.49 1.22 3ncmA5 ILE 63 HG13 -0.02 0.04 -0.23 -0.04 1.21 0.96 3ncmA5 ILE 63 HG23 -0.04 -0.02 -0.13 -0.04 0.93 0.69 3ncmA5 ILE 63 HD13 -0.21 -0.01 -0.13 -0.04 0.88 0.49 3ncmA5 LYS 64 H 0.02 0.09 -0.02 -0.55 8.42 7.96 3ncmA5 LYS 64 HA 0.02 0.12 0.49 -0.75 4.32 4.20 3ncmA5 LYS 64 HB2 0.06 0.02 0.08 -0.04 1.87 1.98 3ncmA5 LYS 64 HB3 0.04 -0.10 0.06 -0.04 1.79 1.75 3ncmA5 LYS 64 HG2 0.02 0.06 -0.02 -0.04 1.46 1.47 3ncmA5 LYS 64 HG3 0.03 0.03 -0.05 -0.04 1.46 1.42 3ncmA5 LYS 64 HD2 0.04 0.03 -0.01 -0.04 1.69 1.70 3ncmA5 LYS 64 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 3ncmA5 LYS 64 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 3ncmA5 LYS 64 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 3ncmA5 LYS 65 H 0.03 0.18 0.18 -0.55 8.42 8.26 3ncmA5 LYS 65 HA 0.05 0.13 0.40 -0.75 4.32 4.14 3ncmA5 LYS 65 HB2 0.03 -0.02 0.19 -0.04 1.87 2.03 3ncmA5 LYS 65 HB3 0.03 0.01 0.03 -0.04 1.79 1.83 3ncmA5 LYS 65 HG2 0.03 0.03 0.06 -0.04 1.46 1.53 3ncmA5 LYS 65 HG3 0.03 0.13 0.12 -0.04 1.46 1.71 3ncmA5 LYS 65 HD2 0.02 -0.03 0.06 -0.04 1.69 1.70 3ncmA5 LYS 65 HD3 0.02 -0.00 0.02 -0.04 1.68 1.68 3ncmA5 LYS 65 HE2 0.02 0.09 0.05 -0.04 2.99 3.12 3ncmA5 LYS 65 HE3 0.02 -0.02 0.04 -0.04 2.99 2.98 3ncmA5 THR 66 H 0.05 -0.03 -0.33 -0.55 8.28 7.41 3ncmA5 THR 66 HA 0.05 0.16 0.47 -0.75 4.39 4.31 3ncmA5 THR 66 HB 0.04 0.05 0.03 -0.04 4.32 4.39 3ncmA5 THR 66 HG23 0.03 -0.00 -0.01 -0.04 1.22 1.19 3ncmA5 ASP 67 H 0.09 0.19 -0.40 -0.55 8.40 7.73 3ncmA5 ASP 67 HA 0.15 0.12 0.52 -0.75 4.63 4.67 3ncmA5 ASP 67 HB2 0.30 0.02 0.02 -0.04 2.71 3.02 3ncmA5 ASP 67 HB3 0.14 -0.16 0.03 -0.04 2.70 2.67 3ncmA5 GLU 68 H 0.11 0.12 -0.28 -0.55 8.60 8.01 3ncmA5 GLU 68 HA 0.21 -0.06 0.24 -0.75 4.29 3.93 3ncmA5 GLU 68 HB2 0.10 0.01 -0.03 -0.04 2.09 2.13 3ncmA5 GLU 68 HB3 0.09 -0.06 -0.08 -0.04 1.99 1.90 3ncmA5 GLU 68 HG2 0.08 0.21 0.08 -0.04 2.34 2.67 3ncmA5 GLU 68 HG3 0.07 0.01 -0.11 -0.04 2.34 2.28 3ncmA5 GLY 69 H 0.20 0.22 0.20 -0.55 8.43 8.51 3ncmA5 GLY 69 HA2 0.09 0.02 0.37 -0.51 4.01 3.97 3ncmA5 GLY 69 HA3 0.10 0.03 0.49 -0.51 4.01 4.12 3ncmA5 THR 70 H 0.05 0.19 0.02 -0.55 8.28 7.99 3ncmA5 THR 70 HA 0.09 0.24 0.84 -0.75 4.39 4.81 3ncmA5 THR 70 HB -0.52 -0.08 0.08 -0.04 4.32 3.76 3ncmA5 THR 70 HG23 -0.11 0.03 -0.26 -0.04 1.22 0.84 3ncmA5 TYR 71 H 0.44 0.43 0.24 -0.55 8.29 8.85 3ncmA5 TYR 71 HA 0.24 0.16 0.56 -0.75 4.56 4.76 3ncmA5 TYR 71 HB2 0.33 0.03 0.12 -0.04 3.06 3.50 3ncmA5 TYR 71 HB3 0.69 -0.01 -0.05 -0.04 2.98 3.57 3ncmA5 TYR 71 HD2 0.23 -0.06 -0.05 -0.04 7.15 7.22 3ncmA5 TYR 71 HE2 0.23 0.07 -0.08 -0.04 6.85 7.03 3ncmA5 ARG 72 H 0.25 0.54 0.15 -0.55 8.46 8.84 3ncmA5 ARG 72 HA 0.08 0.24 0.97 -0.75 4.34 4.87 3ncmA5 ARG 72 HB2 0.08 0.00 -0.08 -0.04 1.90 1.87 3ncmA5 ARG 72 HB3 0.08 -0.23 0.08 -0.04 1.80 1.69 3ncmA5 ARG 72 HG2 0.03 0.10 -0.25 -0.04 1.67 1.51 3ncmA5 ARG 72 HG3 0.05 0.06 -0.07 -0.04 1.67 1.66 3ncmA5 ARG 72 HD2 -0.05 -0.13 -0.06 -0.04 3.22 2.95 3ncmA5 ARG 72 HD3 -0.28 0.04 -0.10 -0.04 3.22 2.85 3ncmA5 CYS 73 H -0.01 0.52 0.31 -0.55 8.50 8.77 3ncmA5 CYS 73 HA -0.79 0.10 0.59 -0.75 4.58 3.73 3ncmA5 CYS 73 HB2 -0.05 -0.01 0.13 -0.04 2.97 2.99 3ncmA5 CYS 73 HB3 -0.31 -0.01 -0.08 -0.04 2.97 2.54 3ncmA5 GLU 74 H -0.29 0.21 0.22 -0.55 8.60 8.20 3ncmA5 GLU 74 HA 0.21 0.27 1.05 -0.75 4.29 5.07 3ncmA5 GLU 74 HB2 -0.03 0.17 0.22 -0.04 2.09 2.40 3ncmA5 GLU 74 HB3 0.03 -0.01 0.10 -0.04 1.99 2.07 3ncmA5 GLU 74 HG2 0.07 0.06 -0.08 -0.04 2.34 2.34 3ncmA5 GLU 74 HG3 0.05 0.02 -0.32 -0.04 2.34 2.04 3ncmA5 GLY 75 H 0.26 0.24 -0.05 -0.55 8.43 8.34 3ncmA5 GLY 75 HA2 -0.07 0.02 0.41 -0.51 4.01 3.86 3ncmA5 GLY 75 HA3 0.01 -0.05 0.22 -0.51 4.01 3.69 3ncmA5 ARG 76 H -0.00 0.64 0.50 -0.55 8.46 9.05 3ncmA5 ARG 76 HA 0.05 0.28 1.01 -0.75 4.34 4.92 3ncmA5 ARG 76 HB2 0.03 0.05 -0.02 -0.04 1.90 1.92 3ncmA5 ARG 76 HB3 0.02 -0.07 0.05 -0.04 1.80 1.75 3ncmA5 ARG 76 HG2 0.03 -0.02 -0.07 -0.04 1.67 1.57 3ncmA5 ARG 76 HG3 0.05 0.07 0.13 -0.04 1.67 1.88 3ncmA5 ARG 76 HD2 0.02 -0.04 -0.06 -0.04 3.22 3.10 3ncmA5 ARG 76 HD3 0.02 -0.02 -0.06 -0.04 3.22 3.12 3ncmA5 ILE 77 H 0.03 0.66 0.31 -0.55 8.25 8.69 3ncmA5 ILE 77 HA 0.00 0.08 0.89 -0.75 4.18 4.39 3ncmA5 ILE 77 HB 0.02 0.05 0.01 -0.04 1.89 1.93 3ncmA5 ILE 77 HG12 -0.02 -0.01 -0.14 -0.04 1.49 1.28 3ncmA5 ILE 77 HG13 0.01 -0.02 -0.46 -0.04 1.21 0.70 3ncmA5 ILE 77 HG23 -0.00 -0.03 -0.06 -0.04 0.93 0.80 3ncmA5 ILE 77 HD13 -0.00 0.03 -0.10 -0.04 0.88 0.77 3ncmA5 LEU 78 H 0.01 0.11 0.14 -0.55 8.37 8.08 3ncmA5 LEU 78 HA 0.01 0.19 0.64 -0.75 4.35 4.44 3ncmA5 LEU 78 HB2 0.01 -0.05 0.13 -0.04 1.64 1.69 3ncmA5 LEU 78 HB3 0.01 0.06 0.00 -0.04 1.64 1.67 3ncmA5 LEU 78 HG 0.01 -0.05 -0.20 -0.04 1.64 1.36 3ncmA5 LEU 78 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 3ncmA5 LEU 78 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 3ncmA5 ALA 79 H 0.00 -0.00 0.07 -0.55 8.40 7.93 3ncmA5 ALA 79 HA 0.01 0.11 0.43 -0.75 4.34 4.13 3ncmA5 ALA 79 HB3 0.00 0.00 0.12 -0.04 1.41 1.50 3ncmA5 ARG 80 H 0.01 0.02 -0.20 -0.55 8.46 7.74 3ncmA5 ARG 80 HA 0.02 0.20 0.65 -0.75 4.34 4.46 3ncmA5 ARG 80 HB2 0.02 -0.05 0.09 -0.04 1.90 1.92 3ncmA5 ARG 80 HB3 0.03 0.05 0.10 -0.04 1.80 1.94 3ncmA5 ARG 80 HG2 0.02 0.05 -0.03 -0.04 1.67 1.67 3ncmA5 ARG 80 HG3 0.01 -0.10 -0.19 -0.04 1.67 1.35 3ncmA5 ARG 80 HD2 0.02 -0.03 0.02 -0.04 3.22 3.19 3ncmA5 ARG 80 HD3 0.04 0.05 0.01 -0.04 3.22 3.28 3ncmA5 GLY 81 H 0.01 0.40 -0.64 -0.55 8.43 7.65 3ncmA5 GLY 81 HA2 0.02 0.22 0.30 -0.51 4.01 4.04 3ncmA5 GLY 81 HA3 0.02 -0.03 0.29 -0.51 4.01 3.78 3ncmA5 GLU 82 H 0.03 0.23 0.20 -0.55 8.60 8.51 3ncmA5 GLU 82 HA 0.03 0.13 0.93 -0.75 4.29 4.63 3ncmA5 GLU 82 HB2 0.03 0.28 0.05 -0.04 2.09 2.41 3ncmA5 GLU 82 HB3 0.04 -0.13 0.07 -0.04 1.99 1.93 3ncmA5 GLU 82 HG2 0.05 -0.05 -0.07 -0.04 2.34 2.23 3ncmA5 GLU 82 HG3 0.04 0.02 0.07 -0.04 2.34 2.43 3ncmA5 ILE 83 H 0.05 0.16 0.06 -0.55 8.25 7.98 3ncmA5 ILE 83 HA 0.09 0.21 0.85 -0.75 4.18 4.59 3ncmA5 ILE 83 HB 0.12 -0.01 0.05 -0.04 1.89 2.01 3ncmA5 ILE 83 HG12 0.06 0.03 -0.01 -0.04 1.49 1.52 3ncmA5 ILE 83 HG13 0.07 -0.01 0.17 -0.04 1.21 1.40 3ncmA5 ILE 83 HG23 0.05 -0.01 -0.30 -0.04 0.93 0.63 3ncmA5 ILE 83 HD13 0.12 -0.01 0.04 -0.04 0.88 0.99 3ncmA5 ASN 84 H 0.13 0.58 0.13 -0.55 8.53 8.82 3ncmA5 ASN 84 HA -0.14 0.12 0.79 -0.75 4.76 4.78 3ncmA5 ASN 84 HB2 0.29 0.04 0.10 -0.04 2.88 3.28 3ncmA5 ASN 84 HB3 -0.17 0.00 0.06 -0.04 2.79 2.64 3ncmA5 ASN 84 HD21 -0.08 0.03 0.06 -0.04 7.03 7.00 3ncmA5 ASN 84 HD22 -0.02 -0.02 0.03 -0.04 7.74 7.69 3ncmA5 PHE 85 H -0.69 0.22 0.23 -0.55 8.34 7.55 3ncmA5 PHE 85 HA 0.29 0.08 0.63 -0.75 4.62 4.86 3ncmA5 PHE 85 HB2 0.02 0.06 0.19 -0.04 3.15 3.38 3ncmA5 PHE 85 HB3 0.03 0.04 -0.21 -0.04 3.06 2.88 3ncmA5 PHE 85 HD2 -0.02 0.05 -0.35 -0.04 7.28 6.92 3ncmA5 PHE 85 HE2 -0.03 0.00 -0.05 -0.04 7.38 7.26 3ncmA5 PHE 85 HZ -0.03 -0.01 -0.03 -0.04 7.32 7.21 3ncmA5 LYS 86 H 0.32 0.57 0.36 -0.55 8.42 9.12 3ncmA5 LYS 86 HA 0.08 0.07 0.55 -0.75 4.32 4.26 3ncmA5 LYS 86 HB2 0.32 -0.06 -0.27 -0.04 1.87 1.83 3ncmA5 LYS 86 HB3 0.12 0.04 -0.10 -0.04 1.79 1.81 3ncmA5 LYS 86 HG2 -0.10 -0.04 0.22 -0.04 1.46 1.50 3ncmA5 LYS 86 HG3 -0.34 0.11 0.01 -0.04 1.46 1.19 3ncmA5 LYS 86 HD2 0.19 -0.01 -0.06 -0.04 1.69 1.77 3ncmA5 LYS 86 HD3 0.06 0.02 -0.00 -0.04 1.68 1.71 3ncmA5 LYS 86 HE2 -0.06 -0.02 0.05 -0.04 2.99 2.93 3ncmA5 LYS 86 HE3 -0.15 -0.00 0.03 -0.04 2.99 2.83 3ncmA5 ASP 87 H 0.08 0.17 0.14 -0.55 8.40 8.24 3ncmA5 ASP 87 HA 0.06 0.16 0.84 -0.75 4.63 4.93 3ncmA5 ASP 87 HB2 -0.00 0.04 -0.06 -0.04 2.71 2.64 3ncmA5 ASP 87 HB3 0.04 -0.01 -0.01 -0.04 2.70 2.67 3ncmA5 ILE 88 H 0.12 0.74 0.26 -0.55 8.25 8.83 3ncmA5 ILE 88 HA 0.09 0.04 0.82 -0.75 4.18 4.38 3ncmA5 ILE 88 HB 0.28 0.08 0.16 -0.04 1.89 2.37 3ncmA5 ILE 88 HG12 0.13 0.08 -0.13 -0.04 1.49 1.52 3ncmA5 ILE 88 HG13 0.09 0.03 -0.18 -0.04 1.21 1.11 3ncmA5 ILE 88 HG23 0.19 0.05 -0.09 -0.04 0.93 1.03 3ncmA5 ILE 88 HD13 0.05 -0.06 -0.30 -0.04 0.88 0.53 3ncmA5 GLN 89 H 0.07 0.07 -0.07 -0.55 8.47 7.99 3ncmA5 GLN 89 HA 0.08 0.15 0.79 -0.75 4.36 4.63 3ncmA5 GLN 89 HB2 0.05 -0.08 -0.02 -0.04 2.15 2.06 3ncmA5 GLN 89 HB3 0.05 0.01 0.03 -0.04 2.02 2.07 3ncmA5 GLN 89 HG2 0.03 0.10 0.03 -0.04 2.40 2.51 3ncmA5 GLN 89 HG3 0.03 -0.03 -0.06 -0.04 2.39 2.29 3ncmA5 GLN 89 HE21 0.04 0.09 -0.02 -0.04 6.97 7.03 3ncmA5 GLN 89 HE22 0.03 -0.04 -0.02 -0.04 7.69 7.62 3ncmA5 VAL 90 H 0.16 0.31 0.08 -0.55 8.24 8.25 3ncmA5 VAL 90 HA 0.09 0.15 0.90 -0.75 4.13 4.52 3ncmA5 VAL 90 HB 0.24 -0.14 0.05 -0.04 2.12 2.24 3ncmA5 VAL 90 HG13 0.01 -0.01 -0.20 -0.04 0.97 0.73 3ncmA5 VAL 90 HG23 0.04 0.04 -0.18 -0.04 0.95 0.80 3ncmA5 ILE 91 H 0.07 0.45 0.11 -0.55 8.25 8.33 3ncmA5 ILE 91 HA 0.07 0.15 0.83 -0.75 4.18 4.48 3ncmA5 ILE 91 HB 0.03 0.10 0.17 -0.04 1.89 2.16 3ncmA5 ILE 91 HG12 0.04 0.00 -0.10 -0.04 1.49 1.40 3ncmA5 ILE 91 HG13 0.05 -0.06 -0.38 -0.04 1.21 0.77 3ncmA5 ILE 91 HG23 0.03 -0.02 0.02 -0.04 0.93 0.92 3ncmA5 ILE 91 HD13 0.02 0.01 -0.06 -0.04 0.88 0.81 3ncmA5 VAL 92 H 0.06 0.28 0.05 -0.55 8.24 8.08 3ncmA5 VAL 92 HA 0.07 0.32 0.39 -0.75 4.13 4.16 3ncmA5 VAL 92 HB 0.08 -0.01 -0.68 -0.04 2.12 1.48 3ncmA5 VAL 92 HG13 0.05 0.03 -0.24 -0.04 0.97 0.77 3ncmA5 VAL 92 HG23 0.08 0.01 -0.41 -0.04 0.95 0.59