============================================================================= 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 -19.388 3.727 5.395 -99.200 -91.000 PHE 4 1.000 -8.958 4.980 -0.711 -99.200 -91.000 PHE 13 1.000 8.996 4.922 5.113 -99.200 -91.000 TRP 35 1.040 -0.721 -2.012 0.017 -99.200 -91.000 TRP6 35 1.020 -0.080 0.288 0.077 -99.200 -91.000 HIS 37 0.900 1.649 2.746 -10.636 -99.200 -91.000 PHE 50 1.000 6.891 -5.358 -1.176 -99.200 -91.000 TYR 57 0.840 -0.631 2.799 7.650 -99.200 -91.000 TYR 71 0.840 5.165 0.551 -3.506 -99.200 -91.000 PHE 85 1.000 -8.671 4.071 -8.626 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ncmA4 TYR 1 HA 0.02 -0.07 0.17 -0.75 4.56 3.92 3ncmA4 TYR 1 HB2 0.01 -0.03 0.05 -0.04 3.06 3.05 3ncmA4 TYR 1 HB3 0.01 -0.01 0.03 -0.04 2.98 2.96 3ncmA4 TYR 1 HD2 0.01 0.05 -0.22 -0.04 7.15 6.96 3ncmA4 TYR 1 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76 3ncmA4 VAL 2 H -0.04 0.12 -0.03 -0.55 8.24 7.74 3ncmA4 VAL 2 HA 0.15 0.33 0.54 -0.75 4.13 4.40 3ncmA4 VAL 2 HB 0.09 -0.04 0.05 -0.04 2.12 2.18 3ncmA4 VAL 2 HG13 0.18 -0.01 -0.27 -0.04 0.97 0.82 3ncmA4 VAL 2 HG23 0.08 0.02 -0.34 -0.04 0.95 0.67 3ncmA4 MET 3 H 0.16 0.53 0.03 -0.55 8.47 8.65 3ncmA4 MET 3 HA 0.15 0.14 0.92 -0.75 4.52 4.98 3ncmA4 MET 3 HB2 0.08 0.04 0.02 -0.04 2.15 2.25 3ncmA4 MET 3 HB3 0.05 -0.00 -0.07 -0.04 2.03 1.96 3ncmA4 MET 3 HG2 0.23 0.12 0.10 -0.04 2.63 3.04 3ncmA4 MET 3 HG3 0.12 -0.06 0.04 -0.04 2.56 2.62 3ncmA4 MET 3 HE3 0.07 -0.00 -0.08 -0.04 2.10 2.05 3ncmA4 PHE 4 H 0.39 0.15 0.09 -0.55 8.34 8.42 3ncmA4 PHE 4 HA -0.00 0.06 0.55 -0.75 4.62 4.47 3ncmA4 PHE 4 HB2 -0.04 -0.04 0.14 -0.04 3.15 3.17 3ncmA4 PHE 4 HB3 -0.03 0.06 -0.06 -0.04 3.06 2.98 3ncmA4 PHE 4 HD2 -0.05 -0.03 -0.18 -0.04 7.28 6.98 3ncmA4 PHE 4 HE2 -0.07 -0.01 -0.26 -0.04 7.38 7.00 3ncmA4 PHE 4 HZ -0.06 -0.09 -0.54 -0.04 7.32 6.59 3ncmA4 LYS 5 H 0.00 0.83 0.24 -0.55 8.42 8.94 3ncmA4 LYS 5 HA 0.08 0.11 0.75 -0.75 4.32 4.50 3ncmA4 LYS 5 HB2 0.06 -0.04 -0.06 -0.04 1.87 1.79 3ncmA4 LYS 5 HB3 0.06 0.05 -0.12 -0.04 1.79 1.73 3ncmA4 LYS 5 HG2 0.04 0.09 -0.22 -0.04 1.46 1.32 3ncmA4 LYS 5 HG3 0.02 0.02 -0.50 -0.04 1.46 0.96 3ncmA4 LYS 5 HD2 0.05 -0.02 -0.15 -0.04 1.69 1.53 3ncmA4 LYS 5 HD3 0.04 0.02 -0.14 -0.04 1.68 1.56 3ncmA4 LYS 5 HE2 0.02 0.07 -0.31 -0.04 2.99 2.74 3ncmA4 LYS 5 HE3 0.04 -0.15 -0.25 -0.04 2.99 2.59 3ncmA4 ASN 6 H 0.06 0.13 0.07 -0.55 8.53 8.24 3ncmA4 ASN 6 HA 0.06 0.01 0.29 -0.75 4.76 4.37 3ncmA4 ASN 6 HB2 0.08 -0.02 -0.01 -0.04 2.88 2.90 3ncmA4 ASN 6 HB3 0.15 0.03 0.08 -0.04 2.79 3.00 3ncmA4 ASN 6 HD21 0.20 -0.02 0.01 -0.04 7.03 7.18 3ncmA4 ASN 6 HD22 0.12 0.01 -0.02 -0.04 7.74 7.80 3ncmA4 ALA 7 H 0.06 0.06 -0.24 -0.55 8.40 7.73 3ncmA4 ALA 7 HA -0.00 0.29 0.61 -0.75 4.34 4.49 3ncmA4 ALA 7 HB3 0.06 0.00 -0.04 -0.04 1.41 1.39 3ncmA4 PRO 8 HA 0.03 -0.02 0.40 -0.51 4.44 4.35 3ncmA4 PRO 8 HB2 0.02 0.06 -0.03 -0.04 2.28 2.29 3ncmA4 PRO 8 HB3 0.02 0.01 0.04 -0.04 2.02 2.05 3ncmA4 PRO 8 HG2 0.03 0.01 0.05 -0.04 2.03 2.08 3ncmA4 PRO 8 HG3 0.03 0.00 -0.01 -0.04 2.03 2.02 3ncmA4 PRO 8 HD2 0.00 0.21 0.03 -0.04 3.68 3.88 3ncmA4 PRO 8 HD3 0.04 0.02 -0.35 -0.04 3.65 3.32 3ncmA4 THR 9 H 0.04 0.10 0.25 -0.55 8.28 8.12 3ncmA4 THR 9 HA 0.07 0.02 0.47 -0.75 4.39 4.19 3ncmA4 THR 9 HB 0.04 -0.03 0.19 -0.04 4.32 4.47 3ncmA4 THR 9 HG23 0.05 -0.00 0.08 -0.04 1.22 1.30 3ncmA4 PRO 10 HA 0.04 0.25 0.69 -0.51 4.44 4.92 3ncmA4 PRO 10 HB2 0.01 0.01 0.20 -0.04 2.28 2.45 3ncmA4 PRO 10 HB3 0.02 0.01 0.13 -0.04 2.02 2.14 3ncmA4 PRO 10 HG2 0.01 0.01 0.12 -0.04 2.03 2.13 3ncmA4 PRO 10 HG3 0.02 0.02 0.11 -0.04 2.03 2.14 3ncmA4 PRO 10 HD2 0.02 0.04 0.05 -0.04 3.68 3.76 3ncmA4 PRO 10 HD3 0.03 0.05 0.24 -0.04 3.65 3.92 3ncmA4 GLN 11 H 0.05 0.73 0.40 -0.55 8.47 9.10 3ncmA4 GLN 11 HA -0.03 0.13 0.79 -0.75 4.36 4.50 3ncmA4 GLN 11 HB2 0.03 -0.09 0.14 -0.04 2.15 2.19 3ncmA4 GLN 11 HB3 0.05 0.17 0.01 -0.04 2.02 2.21 3ncmA4 GLN 11 HG2 0.08 0.21 0.02 -0.04 2.40 2.67 3ncmA4 GLN 11 HG3 0.13 -0.15 -0.11 -0.04 2.39 2.21 3ncmA4 GLN 11 HE21 0.25 -0.05 -0.10 -0.04 6.97 7.03 3ncmA4 GLN 11 HE22 -0.04 0.01 -0.15 -0.04 7.69 7.47 3ncmA4 GLU 12 H -0.21 0.18 0.13 -0.55 8.60 8.15 3ncmA4 GLU 12 HA 0.02 0.21 0.73 -0.75 4.29 4.49 3ncmA4 GLU 12 HB2 -0.04 0.00 -0.05 -0.04 2.09 1.96 3ncmA4 GLU 12 HB3 -0.03 0.10 -0.26 -0.04 1.99 1.77 3ncmA4 GLU 12 HG2 -0.13 -0.06 0.05 -0.04 2.34 2.15 3ncmA4 GLU 12 HG3 -0.14 0.00 0.06 -0.04 2.34 2.22 3ncmA4 PHE 13 H 0.16 0.52 0.25 -0.55 8.34 8.72 3ncmA4 PHE 13 HA -0.03 0.18 0.82 -0.75 4.62 4.84 3ncmA4 PHE 13 HB2 -0.06 0.04 0.04 -0.04 3.15 3.13 3ncmA4 PHE 13 HB3 -0.05 -0.02 0.09 -0.04 3.06 3.03 3ncmA4 PHE 13 HD2 -0.06 0.01 -0.05 -0.04 7.28 7.13 3ncmA4 PHE 13 HE2 -0.06 0.05 0.07 -0.04 7.38 7.41 3ncmA4 PHE 13 HZ -0.03 0.05 0.10 -0.04 7.32 7.39 3ncmA4 LYS 14 H 0.21 0.11 0.08 -0.55 8.42 8.27 3ncmA4 LYS 14 HA 0.05 0.14 0.78 -0.75 4.32 4.53 3ncmA4 LYS 14 HB2 0.04 -0.01 -0.02 -0.04 1.87 1.85 3ncmA4 LYS 14 HB3 0.06 -0.05 0.02 -0.04 1.79 1.78 3ncmA4 LYS 14 HG2 0.02 0.18 -0.24 -0.04 1.46 1.38 3ncmA4 LYS 14 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 3ncmA4 LYS 14 HD2 0.02 -0.03 -0.04 -0.04 1.69 1.59 3ncmA4 LYS 14 HD3 0.02 -0.00 -0.11 -0.04 1.68 1.55 3ncmA4 LYS 14 HE2 0.01 0.07 -0.04 -0.04 2.99 2.99 3ncmA4 LYS 14 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 3ncmA4 GLU 15 H 0.03 0.12 0.14 -0.55 8.60 8.35 3ncmA4 GLU 15 HA 0.02 0.22 0.52 -0.75 4.29 4.29 3ncmA4 GLU 15 HB2 0.02 0.17 0.20 -0.04 2.09 2.44 3ncmA4 GLU 15 HB3 0.02 -0.05 0.19 -0.04 1.99 2.11 3ncmA4 GLU 15 HG2 0.02 -0.04 0.15 -0.04 2.34 2.42 3ncmA4 GLU 15 HG3 0.02 -0.05 0.10 -0.04 2.34 2.36 3ncmA4 GLY 16 H -0.00 0.69 0.47 -0.55 8.43 9.05 3ncmA4 GLY 16 HA2 -0.01 -0.10 0.38 -0.51 4.01 3.77 3ncmA4 GLY 16 HA3 0.00 0.03 0.71 -0.51 4.01 4.24 3ncmA4 GLU 17 H -0.01 0.50 0.16 -0.55 8.60 8.70 3ncmA4 GLU 17 HA -0.01 0.15 0.83 -0.75 4.29 4.51 3ncmA4 GLU 17 HB2 0.03 0.01 -0.19 -0.04 2.09 1.90 3ncmA4 GLU 17 HB3 0.04 0.12 0.03 -0.04 1.99 2.14 3ncmA4 GLU 17 HG2 0.06 0.08 -0.22 -0.04 2.34 2.21 3ncmA4 GLU 17 HG3 0.02 -0.09 0.09 -0.04 2.34 2.32 3ncmA4 ASP 18 H -0.03 0.18 0.10 -0.55 8.40 8.10 3ncmA4 ASP 18 HA -0.14 -0.08 0.71 -0.75 4.63 4.37 3ncmA4 ASP 18 HB2 -0.05 -0.00 0.22 -0.04 2.71 2.83 3ncmA4 ASP 18 HB3 -0.09 0.06 0.04 -0.04 2.70 2.66 3ncmA4 ALA 19 H -0.30 0.56 0.35 -0.55 8.40 8.46 3ncmA4 ALA 19 HA -0.89 0.11 0.69 -0.75 4.34 3.50 3ncmA4 ALA 19 HB3 -0.86 -0.00 0.01 -0.04 1.41 0.52 3ncmA4 VAL 20 H -1.54 0.25 0.15 -0.55 8.24 6.55 3ncmA4 VAL 20 HA -0.37 0.25 0.63 -0.75 4.13 3.87 3ncmA4 VAL 20 HB 0.01 0.00 -0.05 -0.04 2.12 2.04 3ncmA4 VAL 20 HG13 0.14 -0.01 -0.35 -0.04 0.97 0.70 3ncmA4 VAL 20 HG23 -0.12 0.04 -0.32 -0.04 0.95 0.52 3ncmA4 ILE 21 H -0.42 0.24 0.11 -0.55 8.25 7.63 3ncmA4 ILE 21 HA -0.12 0.16 0.81 -0.75 4.18 4.28 3ncmA4 ILE 21 HB -1.04 -0.11 0.17 -0.04 1.89 0.88 3ncmA4 ILE 21 HG12 -0.58 0.03 -0.11 -0.04 1.49 0.78 3ncmA4 ILE 21 HG13 -0.71 0.12 0.01 -0.04 1.21 0.60 3ncmA4 ILE 21 HG23 0.11 0.04 -0.11 -0.04 0.93 0.93 3ncmA4 ILE 21 HD13 -1.32 -0.01 -0.03 -0.04 0.88 -0.52 3ncmA4 VAL 22 H -0.02 0.21 0.11 -0.55 8.24 8.00 3ncmA4 VAL 22 HA -1.35 -0.02 0.48 -0.75 4.13 2.49 3ncmA4 VAL 22 HB -0.02 0.04 0.17 -0.04 2.12 2.27 3ncmA4 VAL 22 HG13 0.07 0.04 -0.06 -0.04 0.97 0.98 3ncmA4 VAL 22 HG23 0.18 0.01 -0.02 -0.04 0.95 1.08 3ncmA4 CYS 23 H -1.22 0.15 0.03 -0.55 8.50 6.91 3ncmA4 CYS 23 HA -0.06 0.04 0.59 -0.75 4.58 4.39 3ncmA4 CYS 23 HB2 0.27 -0.04 -0.55 -0.04 2.97 2.60 3ncmA4 CYS 23 HB3 0.01 0.12 0.12 -0.04 2.97 3.19 3ncmA4 ASP 24 H 0.02 0.45 0.02 -0.55 8.40 8.34 3ncmA4 ASP 24 HA 0.19 0.22 0.72 -0.75 4.63 5.00 3ncmA4 ASP 24 HB2 0.16 0.15 -0.01 -0.04 2.71 2.96 3ncmA4 ASP 24 HB3 0.08 -0.18 -0.23 -0.04 2.70 2.34 3ncmA4 VAL 25 H -0.02 0.30 0.14 -0.55 8.24 8.11 3ncmA4 VAL 25 HA -0.21 0.05 0.77 -0.75 4.13 3.98 3ncmA4 VAL 25 HB -0.26 0.00 -0.05 -0.04 2.12 1.77 3ncmA4 VAL 25 HG13 -0.50 -0.03 -0.35 -0.04 0.97 0.06 3ncmA4 VAL 25 HG23 -0.79 0.06 -0.42 -0.04 0.95 -0.25 3ncmA4 VAL 26 H -0.01 0.67 0.09 -0.55 8.24 8.45 3ncmA4 VAL 26 HA 0.01 0.18 0.72 -0.75 4.13 4.28 3ncmA4 VAL 26 HB 0.10 -0.04 0.25 -0.04 2.12 2.39 3ncmA4 VAL 26 HG13 0.04 0.03 -0.05 -0.04 0.97 0.95 3ncmA4 VAL 26 HG23 0.03 -0.03 -0.10 -0.04 0.95 0.82 3ncmA4 SER 27 H -0.00 0.25 -0.11 -0.55 8.46 8.05 3ncmA4 SER 27 HA 0.09 0.19 0.69 -0.75 4.49 4.70 3ncmA4 SER 27 HB2 0.01 0.08 -0.24 -0.04 3.95 3.76 3ncmA4 SER 27 HB3 0.03 -0.05 -0.11 -0.04 3.93 3.76 3ncmA4 SER 28 H 0.08 0.12 0.11 -0.55 8.46 8.23 3ncmA4 SER 28 HA 0.00 0.03 0.35 -0.75 4.49 4.12 3ncmA4 SER 28 HB2 0.08 0.12 0.16 -0.04 3.95 4.27 3ncmA4 SER 28 HB3 0.05 -0.12 0.18 -0.04 3.93 4.00 3ncmA4 LEU 29 H 0.01 -0.03 -0.06 -0.55 8.37 7.74 3ncmA4 LEU 29 HA -0.01 0.14 0.44 -0.75 4.35 4.17 3ncmA4 LEU 29 HB2 -0.01 -0.12 -0.31 -0.04 1.64 1.16 3ncmA4 LEU 29 HB3 -0.01 -0.03 0.01 -0.04 1.64 1.57 3ncmA4 LEU 29 HG -0.03 0.31 0.27 -0.04 1.64 2.15 3ncmA4 LEU 29 HD13 -0.03 -0.03 -0.01 -0.04 0.93 0.81 3ncmA4 LEU 29 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.84 3ncmA4 PRO 30 HA 0.01 0.07 0.46 -0.51 4.44 4.47 3ncmA4 PRO 30 HB2 0.01 -0.03 0.08 -0.04 2.28 2.31 3ncmA4 PRO 30 HB3 0.01 0.02 0.13 -0.04 2.02 2.14 3ncmA4 PRO 30 HG2 0.01 -0.06 0.15 -0.04 2.03 2.09 3ncmA4 PRO 30 HG3 0.01 0.04 0.11 -0.04 2.03 2.15 3ncmA4 PRO 30 HD2 0.01 -0.06 0.22 -0.04 3.68 3.81 3ncmA4 PRO 30 HD3 0.00 0.14 0.16 -0.04 3.65 3.91 3ncmA4 PRO 31 HA 0.02 0.03 0.38 -0.51 4.44 4.36 3ncmA4 PRO 31 HB2 0.02 0.30 0.24 -0.04 2.28 2.81 3ncmA4 PRO 31 HB3 0.02 -0.12 0.36 -0.04 2.02 2.24 3ncmA4 PRO 31 HG2 0.03 0.06 0.06 -0.04 2.03 2.14 3ncmA4 PRO 31 HG3 0.02 -0.28 0.21 -0.04 2.03 1.95 3ncmA4 PRO 31 HD2 0.02 -0.11 0.02 -0.04 3.68 3.56 3ncmA4 PRO 31 HD3 0.02 0.06 0.22 -0.04 3.65 3.90 3ncmA4 THR 32 H 0.02 0.39 0.28 -0.55 8.28 8.43 3ncmA4 THR 32 HA 0.01 0.09 0.41 -0.75 4.39 4.14 3ncmA4 THR 32 HB 0.04 0.06 0.07 -0.04 4.32 4.45 3ncmA4 THR 32 HG23 0.04 -0.01 0.15 -0.04 1.22 1.35 3ncmA4 ILE 33 H 0.00 0.15 0.16 -0.55 8.25 8.01 3ncmA4 ILE 33 HA -0.08 0.19 0.80 -0.75 4.18 4.34 3ncmA4 ILE 33 HB -0.15 0.01 -0.03 -0.04 1.89 1.68 3ncmA4 ILE 33 HG12 -0.47 -0.13 -0.10 -0.04 1.49 0.75 3ncmA4 ILE 33 HG13 -0.23 -0.02 -0.55 -0.04 1.21 0.36 3ncmA4 ILE 33 HG23 -0.10 0.03 -0.13 -0.04 0.93 0.69 3ncmA4 ILE 33 HD13 -0.47 0.04 -0.14 -0.04 0.88 0.25 3ncmA4 ILE 34 H -0.16 0.23 0.21 -0.55 8.25 7.98 3ncmA4 ILE 34 HA 0.06 0.11 0.87 -0.75 4.18 4.47 3ncmA4 ILE 34 HB -0.01 0.06 0.14 -0.04 1.89 2.04 3ncmA4 ILE 34 HG12 0.04 -0.00 -0.08 -0.04 1.49 1.40 3ncmA4 ILE 34 HG13 0.01 0.01 -0.61 -0.04 1.21 0.58 3ncmA4 ILE 34 HG23 0.05 -0.03 -0.11 -0.04 0.93 0.80 3ncmA4 ILE 34 HD13 0.02 -0.00 -0.07 -0.04 0.88 0.79 3ncmA4 TRP 35 H 0.32 0.09 0.15 -0.55 7.97 7.98 3ncmA4 TRP 35 HA 0.13 0.28 0.77 -0.75 4.62 5.04 3ncmA4 TRP 35 HB2 0.13 -0.14 0.22 -0.04 3.23 3.40 3ncmA4 TRP 35 HB3 0.24 0.07 0.04 -0.04 3.23 3.54 3ncmA4 TRP 35 HD1 0.09 -0.01 -0.11 -0.04 7.22 7.15 3ncmA4 TRP 35 HE1 0.06 0.08 -0.38 -0.04 10.20 9.92 3ncmA4 TRP 35 HE3 0.31 0.01 -0.13 -0.04 7.59 7.74 3ncmA4 TRP 35 HZ2 -0.06 0.31 0.06 -0.04 7.44 7.70 3ncmA4 TRP 35 HZ3 0.09 0.02 -0.16 -0.04 7.13 7.04 3ncmA4 TRP 35 HH2 -0.09 0.05 -0.30 -0.04 7.19 6.81 3ncmA4 LYS 36 H 0.17 0.64 0.30 -0.55 8.42 8.98 3ncmA4 LYS 36 HA 0.09 0.13 0.78 -0.75 4.32 4.56 3ncmA4 LYS 36 HB2 0.04 0.06 -0.12 -0.04 1.87 1.81 3ncmA4 LYS 36 HB3 0.06 0.02 0.04 -0.04 1.79 1.88 3ncmA4 LYS 36 HG2 -0.00 -0.07 0.01 -0.04 1.46 1.36 3ncmA4 LYS 36 HG3 0.02 -0.02 -0.06 -0.04 1.46 1.35 3ncmA4 LYS 36 HD2 0.01 -0.01 -0.09 -0.04 1.69 1.56 3ncmA4 LYS 36 HD3 -0.02 0.06 -0.06 -0.04 1.68 1.62 3ncmA4 LYS 36 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.92 3ncmA4 LYS 36 HE3 -0.02 -0.08 -0.00 -0.04 2.99 2.85 3ncmA4 HIS 37 H 0.03 0.04 0.02 -0.55 8.41 7.96 3ncmA4 HIS 37 HA -0.05 -0.00 0.29 -0.75 4.63 4.12 3ncmA4 HIS 37 HB2 0.00 -0.16 -0.32 -0.04 3.26 2.74 3ncmA4 HIS 37 HB3 -0.06 0.25 0.43 -0.04 3.20 3.78 3ncmA4 HIS 37 HD2 -0.04 -0.03 -0.02 -0.04 6.97 6.84 3ncmA4 HIS 37 HE1 0.00 0.00 0.02 -0.04 7.75 7.73 3ncmA4 LYS 38 H 0.00 0.18 0.16 -0.55 8.42 8.22 3ncmA4 LYS 38 HA -0.08 0.03 0.30 -0.75 4.32 3.81 3ncmA4 LYS 38 HB2 -0.53 -0.00 -0.50 -0.04 1.87 0.79 3ncmA4 LYS 38 HB3 -0.25 0.03 0.11 -0.04 1.79 1.63 3ncmA4 LYS 38 HG2 -0.19 -0.12 -0.05 -0.04 1.46 1.06 3ncmA4 LYS 38 HG3 -0.63 0.00 -0.02 -0.04 1.46 0.78 3ncmA4 LYS 38 HD2 -0.05 -0.04 0.14 -0.04 1.69 1.70 3ncmA4 LYS 38 HD3 0.04 0.13 0.01 -0.04 1.68 1.81 3ncmA4 LYS 38 HE2 0.15 -0.07 0.08 -0.04 2.99 3.11 3ncmA4 LYS 38 HE3 -0.05 -0.01 0.04 -0.04 2.99 2.93 3ncmA4 GLY 39 H -0.18 -0.05 -0.59 -0.55 8.43 7.06 3ncmA4 GLY 39 HA2 -0.10 -0.03 0.29 -0.51 4.01 3.66 3ncmA4 GLY 39 HA3 -0.08 0.22 0.79 -0.51 4.01 4.44 3ncmA4 ARG 40 H -0.10 0.52 -0.25 -0.55 8.46 8.08 3ncmA4 ARG 40 HA -0.06 -0.02 0.37 -0.75 4.34 3.88 3ncmA4 ARG 40 HB2 -0.05 -0.07 0.11 -0.04 1.90 1.85 3ncmA4 ARG 40 HB3 -0.05 0.11 0.14 -0.04 1.80 1.95 3ncmA4 ARG 40 HG2 -0.06 -0.00 -0.15 -0.04 1.67 1.42 3ncmA4 ARG 40 HG3 -0.07 -0.03 -0.64 -0.04 1.67 0.90 3ncmA4 ARG 40 HD2 -0.09 -0.00 -0.22 -0.04 3.22 2.87 3ncmA4 ARG 40 HD3 -0.08 0.20 -0.45 -0.04 3.22 2.84 3ncmA4 ASP 41 H -0.03 0.10 0.14 -0.55 8.40 8.07 3ncmA4 ASP 41 HA 0.04 0.20 0.67 -0.75 4.63 4.78 3ncmA4 ASP 41 HB2 0.00 0.02 0.14 -0.04 2.71 2.84 3ncmA4 ASP 41 HB3 0.00 -0.05 0.05 -0.04 2.70 2.65 3ncmA4 VAL 42 H 0.09 0.57 0.38 -0.55 8.24 8.73 3ncmA4 VAL 42 HA -0.17 0.16 0.75 -0.75 4.13 4.12 3ncmA4 VAL 42 HB -0.43 -0.03 0.06 -0.04 2.12 1.68 3ncmA4 VAL 42 HG13 0.05 0.07 -0.09 -0.04 0.97 0.96 3ncmA4 VAL 42 HG23 0.24 -0.02 0.05 -0.04 0.95 1.17 3ncmA4 ILE 43 H 0.10 0.13 0.17 -0.55 8.25 8.10 3ncmA4 ILE 43 HA 0.08 0.11 0.38 -0.75 4.18 3.98 3ncmA4 ILE 43 HB 0.08 -0.02 0.06 -0.04 1.89 1.97 3ncmA4 ILE 43 HG12 0.23 -0.14 0.22 -0.04 1.49 1.77 3ncmA4 ILE 43 HG13 0.17 0.11 0.15 -0.04 1.21 1.60 3ncmA4 ILE 43 HG23 0.07 0.04 0.02 -0.04 0.93 1.02 3ncmA4 ILE 43 HD13 0.22 0.03 0.04 -0.04 0.88 1.13 3ncmA4 LEU 44 H 0.01 -0.02 -0.72 -0.55 8.37 7.09 3ncmA4 LEU 44 HA 0.01 0.18 0.59 -0.75 4.35 4.37 3ncmA4 LEU 44 HB2 -0.01 -0.03 -0.05 -0.04 1.64 1.51 3ncmA4 LEU 44 HB3 -0.01 0.04 -0.04 -0.04 1.64 1.60 3ncmA4 LEU 44 HG 0.01 0.08 -0.06 -0.04 1.64 1.63 3ncmA4 LEU 44 HD13 0.02 -0.03 -0.19 -0.04 0.93 0.68 3ncmA4 LEU 44 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 3ncmA4 LYS 45 H -0.05 0.11 -0.18 -0.55 8.42 7.75 3ncmA4 LYS 45 HA -0.03 0.16 0.70 -0.75 4.32 4.39 3ncmA4 LYS 45 HB2 -0.08 -0.03 0.02 -0.04 1.87 1.74 3ncmA4 LYS 45 HB3 -0.07 0.02 0.02 -0.04 1.79 1.71 3ncmA4 LYS 45 HG2 -0.15 0.04 0.31 -0.04 1.46 1.62 3ncmA4 LYS 45 HG3 -0.19 -0.19 0.01 -0.04 1.46 1.04 3ncmA4 LYS 45 HD2 -0.16 -0.02 -0.02 -0.04 1.69 1.45 3ncmA4 LYS 45 HD3 -0.17 0.14 -0.01 -0.04 1.68 1.60 3ncmA4 LYS 45 HE2 -0.68 -0.06 0.05 -0.04 2.99 2.26 3ncmA4 LYS 45 HE3 -0.53 -0.08 -0.01 -0.04 2.99 2.33 3ncmA4 LYS 46 H -0.06 0.57 0.14 -0.55 8.42 8.51 3ncmA4 LYS 46 HA 0.01 -0.00 0.31 -0.75 4.32 3.88 3ncmA4 LYS 46 HB2 0.01 0.15 -0.25 -0.04 1.87 1.73 3ncmA4 LYS 46 HB3 0.03 -0.00 0.14 -0.04 1.79 1.92 3ncmA4 LYS 46 HG2 0.01 0.01 -0.45 -0.04 1.46 0.99 3ncmA4 LYS 46 HG3 0.02 -0.02 -0.08 -0.04 1.46 1.35 3ncmA4 LYS 46 HD2 0.04 -0.02 0.02 -0.04 1.69 1.69 3ncmA4 LYS 46 HD3 0.05 -0.01 0.09 -0.04 1.68 1.77 3ncmA4 LYS 46 HE2 0.04 0.00 0.05 -0.04 2.99 3.04 3ncmA4 LYS 46 HE3 0.07 0.15 0.06 -0.04 2.99 3.24 3ncmA4 ASP 47 H -0.13 -0.03 -0.13 -0.55 8.40 7.57 3ncmA4 ASP 47 HA 0.01 0.09 0.29 -0.75 4.63 4.26 3ncmA4 ASP 47 HB2 -0.00 -0.00 -0.02 -0.04 2.71 2.65 3ncmA4 ASP 47 HB3 0.12 -0.11 0.01 -0.04 2.70 2.68 3ncmA4 VAL 48 H 0.05 0.11 0.15 -0.55 8.24 8.00 3ncmA4 VAL 48 HA 0.04 0.14 0.41 -0.75 4.13 3.96 3ncmA4 VAL 48 HB 0.02 0.02 0.09 -0.04 2.12 2.21 3ncmA4 VAL 48 HG13 0.02 0.01 0.09 -0.04 0.97 1.05 3ncmA4 VAL 48 HG23 0.04 -0.00 -0.00 -0.04 0.95 0.94 3ncmA4 ARG 49 H 0.15 -0.02 -0.54 -0.55 8.46 7.51 3ncmA4 ARG 49 HA -0.02 0.21 0.82 -0.75 4.34 4.60 3ncmA4 ARG 49 HB2 -0.08 0.05 0.31 -0.04 1.90 2.14 3ncmA4 ARG 49 HB3 0.01 0.03 0.02 -0.04 1.80 1.82 3ncmA4 ARG 49 HG2 0.16 -0.07 -0.01 -0.04 1.67 1.71 3ncmA4 ARG 49 HG3 0.30 -0.00 -0.04 -0.04 1.67 1.88 3ncmA4 ARG 49 HD2 0.16 -0.05 -0.01 -0.04 3.22 3.28 3ncmA4 ARG 49 HD3 -0.00 0.09 0.03 -0.04 3.22 3.30 3ncmA4 PHE 50 H 0.12 0.44 -0.43 -0.55 8.34 7.92 3ncmA4 PHE 50 HA -0.10 0.13 0.62 -0.75 4.62 4.52 3ncmA4 PHE 50 HB2 -0.02 0.06 -0.10 -0.04 3.15 3.05 3ncmA4 PHE 50 HB3 -0.04 -0.04 -0.06 -0.04 3.06 2.88 3ncmA4 PHE 50 HD2 -0.05 -0.13 -0.33 -0.04 7.28 6.73 3ncmA4 PHE 50 HE2 0.09 -0.02 -0.07 -0.04 7.38 7.33 3ncmA4 PHE 50 HZ 0.16 0.03 -0.05 -0.04 7.32 7.42 3ncmA4 ILE 51 H -0.13 0.54 0.03 -0.55 8.25 8.14 3ncmA4 ILE 51 HA 0.03 0.18 0.88 -0.75 4.18 4.51 3ncmA4 ILE 51 HB -0.06 -0.02 0.14 -0.04 1.89 1.90 3ncmA4 ILE 51 HG12 0.00 0.08 -0.09 -0.04 1.49 1.44 3ncmA4 ILE 51 HG13 -0.01 -0.13 -0.59 -0.04 1.21 0.44 3ncmA4 ILE 51 HG23 -0.01 -0.00 -0.07 -0.04 0.93 0.80 3ncmA4 ILE 51 HD13 -0.03 -0.00 -0.05 -0.04 0.88 0.76 3ncmA4 VAL 52 H 0.05 0.17 0.08 -0.55 8.24 7.99 3ncmA4 VAL 52 HA -0.00 0.15 0.72 -0.75 4.13 4.25 3ncmA4 VAL 52 HB 0.12 0.02 0.08 -0.04 2.12 2.30 3ncmA4 VAL 52 HG13 0.31 0.01 -0.04 -0.04 0.97 1.21 3ncmA4 VAL 52 HG23 0.15 -0.02 -0.02 -0.04 0.95 1.02 3ncmA4 LEU 53 H 0.10 0.52 0.32 -0.55 8.37 8.76 3ncmA4 LEU 53 HA 0.02 0.19 0.66 -0.75 4.35 4.47 3ncmA4 LEU 53 HB2 0.08 -0.10 0.12 -0.04 1.64 1.70 3ncmA4 LEU 53 HB3 -0.02 -0.09 0.11 -0.04 1.64 1.59 3ncmA4 LEU 53 HG -0.01 0.11 -0.12 -0.04 1.64 1.59 3ncmA4 LEU 53 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.78 3ncmA4 LEU 53 HD23 -0.03 0.02 -0.00 -0.04 0.89 0.84 3ncmA4 SER 54 H 0.00 0.17 0.17 -0.55 8.46 8.26 3ncmA4 SER 54 HA 0.03 0.15 0.42 -0.75 4.49 4.34 3ncmA4 SER 54 HB2 -0.00 0.07 0.09 -0.04 3.95 4.07 3ncmA4 SER 54 HB3 0.00 0.04 0.15 -0.04 3.93 4.08 3ncmA4 ASN 55 H -0.02 -0.03 -0.35 -0.55 8.53 7.58 3ncmA4 ASN 55 HA 0.01 0.21 0.59 -0.75 4.76 4.82 3ncmA4 ASN 55 HB2 -0.18 0.04 0.11 -0.04 2.88 2.82 3ncmA4 ASN 55 HB3 -0.14 -0.00 0.03 -0.04 2.79 2.63 3ncmA4 ASN 55 HD21 -1.00 0.04 -0.05 -0.04 7.03 5.99 3ncmA4 ASN 55 HD22 -1.25 -0.02 -0.08 -0.04 7.74 6.35 3ncmA4 ASN 56 H 0.13 0.38 -0.53 -0.55 8.53 7.97 3ncmA4 ASN 56 HA 0.25 0.02 0.28 -0.75 4.76 4.55 3ncmA4 ASN 56 HB2 0.15 0.29 0.34 -0.04 2.88 3.62 3ncmA4 ASN 56 HB3 0.06 -0.12 0.19 -0.04 2.79 2.88 3ncmA4 ASN 56 HD21 0.01 -0.21 0.07 -0.04 7.03 6.85 3ncmA4 ASN 56 HD22 0.01 0.09 0.04 -0.04 7.74 7.84 3ncmA4 TYR 57 H 0.37 -0.06 -0.11 -0.55 8.29 7.93 3ncmA4 TYR 57 HA 0.31 0.38 0.79 -0.75 4.56 5.28 3ncmA4 TYR 57 HB2 0.04 -0.15 -0.01 -0.04 3.06 2.90 3ncmA4 TYR 57 HB3 -0.02 -0.04 -0.12 -0.04 2.98 2.76 3ncmA4 TYR 57 HD2 0.07 0.04 -0.52 -0.04 7.15 6.70 3ncmA4 TYR 57 HE2 0.06 0.06 -0.15 -0.04 6.85 6.78 3ncmA4 LEU 58 H -0.34 0.39 0.19 -0.55 8.37 8.06 3ncmA4 LEU 58 HA -0.39 0.17 0.79 -0.75 4.35 4.17 3ncmA4 LEU 58 HB2 -2.65 0.07 -0.07 -0.04 1.64 -1.05 3ncmA4 LEU 58 HB3 -1.23 -0.06 0.19 -0.04 1.64 0.50 3ncmA4 LEU 58 HG -0.51 0.01 -0.30 -0.04 1.64 0.80 3ncmA4 LEU 58 HD13 -0.32 0.00 -0.14 -0.04 0.93 0.43 3ncmA4 LEU 58 HD23 -0.35 0.00 -0.07 -0.04 0.89 0.43 3ncmA4 GLN 59 H -0.19 0.54 0.04 -0.55 8.47 8.31 3ncmA4 GLN 59 HA -0.30 0.21 0.69 -0.75 4.36 4.21 3ncmA4 GLN 59 HB2 -0.13 0.17 0.27 -0.04 2.15 2.42 3ncmA4 GLN 59 HB3 -0.16 -0.00 -0.02 -0.04 2.02 1.80 3ncmA4 GLN 59 HG2 -0.10 -0.10 -0.11 -0.04 2.40 2.05 3ncmA4 GLN 59 HG3 -0.06 0.03 -0.02 -0.04 2.39 2.30 3ncmA4 GLN 59 HE21 -0.13 0.12 -0.20 -0.04 6.97 6.72 3ncmA4 GLN 59 HE22 -0.07 -0.02 -0.11 -0.04 7.69 7.45 3ncmA4 ILE 60 H -0.51 0.35 0.16 -0.55 8.25 7.71 3ncmA4 ILE 60 HA -0.79 0.33 0.73 -0.75 4.18 3.70 3ncmA4 ILE 60 HB -0.53 -0.07 0.10 -0.04 1.89 1.35 3ncmA4 ILE 60 HG12 -1.78 0.03 -0.07 -0.04 1.49 -0.36 3ncmA4 ILE 60 HG13 -0.77 0.07 -0.18 -0.04 1.21 0.29 3ncmA4 ILE 60 HG23 -0.50 -0.04 -0.07 -0.04 0.93 0.29 3ncmA4 ILE 60 HD13 -0.45 -0.01 -0.08 -0.04 0.88 0.29 3ncmA4 ARG 61 H -0.28 0.36 0.10 -0.55 8.46 8.09 3ncmA4 ARG 61 HA -0.15 0.01 0.57 -0.75 4.34 4.01 3ncmA4 ARG 61 HB2 -0.11 0.06 0.05 -0.04 1.90 1.86 3ncmA4 ARG 61 HB3 -0.08 -0.07 0.23 -0.04 1.80 1.84 3ncmA4 ARG 61 HG2 -0.04 0.04 -0.04 -0.04 1.67 1.59 3ncmA4 ARG 61 HG3 -0.05 0.01 -0.28 -0.04 1.67 1.30 3ncmA4 ARG 61 HD2 -0.07 -0.05 -0.06 -0.04 3.22 3.01 3ncmA4 ARG 61 HD3 -0.08 0.02 -0.03 -0.04 3.22 3.08 3ncmA4 GLY 62 H -0.11 0.25 -0.08 -0.55 8.43 7.94 3ncmA4 GLY 62 HA2 -0.05 -0.01 -0.09 -0.51 4.01 3.35 3ncmA4 GLY 62 HA3 -0.04 0.11 0.56 -0.51 4.01 4.12 3ncmA4 ILE 63 H -0.14 0.12 -0.81 -0.55 8.25 6.87 3ncmA4 ILE 63 HA -0.10 -0.04 0.25 -0.75 4.18 3.54 3ncmA4 ILE 63 HB -0.23 0.03 -0.04 -0.04 1.89 1.61 3ncmA4 ILE 63 HG12 -0.04 -0.04 -0.17 -0.04 1.49 1.21 3ncmA4 ILE 63 HG13 -0.02 0.05 -0.27 -0.04 1.21 0.93 3ncmA4 ILE 63 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.72 3ncmA4 ILE 63 HD13 -0.23 -0.01 -0.13 -0.04 0.88 0.47 3ncmA4 LYS 64 H 0.02 0.08 0.00 -0.55 8.42 7.97 3ncmA4 LYS 64 HA 0.02 0.15 0.53 -0.75 4.32 4.26 3ncmA4 LYS 64 HB2 0.05 0.00 0.09 -0.04 1.87 1.97 3ncmA4 LYS 64 HB3 0.04 -0.09 0.06 -0.04 1.79 1.76 3ncmA4 LYS 64 HG2 0.02 0.08 -0.06 -0.04 1.46 1.45 3ncmA4 LYS 64 HG3 0.03 0.02 -0.05 -0.04 1.46 1.42 3ncmA4 LYS 64 HD2 0.03 0.05 -0.02 -0.04 1.69 1.71 3ncmA4 LYS 64 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.66 3ncmA4 LYS 64 HE2 0.02 -0.09 0.04 -0.04 2.99 2.92 3ncmA4 LYS 64 HE3 0.02 0.05 -0.00 -0.04 2.99 3.02 3ncmA4 LYS 65 H 0.03 0.19 0.18 -0.55 8.42 8.27 3ncmA4 LYS 65 HA 0.04 0.07 0.39 -0.75 4.32 4.07 3ncmA4 LYS 65 HB2 0.03 0.04 0.19 -0.04 1.87 2.08 3ncmA4 LYS 65 HB3 0.03 0.01 0.05 -0.04 1.79 1.84 3ncmA4 LYS 65 HG2 0.03 0.02 0.08 -0.04 1.46 1.55 3ncmA4 LYS 65 HG3 0.03 0.01 0.11 -0.04 1.46 1.57 3ncmA4 LYS 65 HD2 0.02 0.01 0.05 -0.04 1.69 1.73 3ncmA4 LYS 65 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 3ncmA4 LYS 65 HE2 0.02 -0.02 0.04 -0.04 2.99 3.00 3ncmA4 LYS 65 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 3ncmA4 THR 66 H 0.04 -0.01 -0.31 -0.55 8.28 7.45 3ncmA4 THR 66 HA 0.04 0.16 0.51 -0.75 4.39 4.35 3ncmA4 THR 66 HB 0.03 0.06 0.04 -0.04 4.32 4.42 3ncmA4 THR 66 HG23 0.02 -0.00 -0.01 -0.04 1.22 1.19 3ncmA4 ASP 67 H 0.07 0.17 -0.40 -0.55 8.40 7.69 3ncmA4 ASP 67 HA 0.11 0.16 0.55 -0.75 4.63 4.69 3ncmA4 ASP 67 HB2 0.11 0.03 0.06 -0.04 2.71 2.87 3ncmA4 ASP 67 HB3 0.25 -0.01 -0.01 -0.04 2.70 2.90 3ncmA4 GLU 68 H 0.10 0.12 -0.37 -0.55 8.60 7.90 3ncmA4 GLU 68 HA 0.21 -0.02 0.30 -0.75 4.29 4.02 3ncmA4 GLU 68 HB2 0.10 -0.05 -0.13 -0.04 2.09 1.96 3ncmA4 GLU 68 HB3 0.09 -0.01 -0.11 -0.04 1.99 1.92 3ncmA4 GLU 68 HG2 0.07 0.24 0.09 -0.04 2.34 2.70 3ncmA4 GLU 68 HG3 0.08 0.05 -0.12 -0.04 2.34 2.31 3ncmA4 GLY 69 H 0.22 0.21 0.14 -0.55 8.43 8.46 3ncmA4 GLY 69 HA2 0.10 0.02 0.39 -0.51 4.01 4.02 3ncmA4 GLY 69 HA3 0.12 0.00 0.46 -0.51 4.01 4.09 3ncmA4 THR 70 H 0.15 0.17 0.06 -0.55 8.28 8.11 3ncmA4 THR 70 HA 0.16 0.23 0.95 -0.75 4.39 4.98 3ncmA4 THR 70 HB -0.04 -0.09 0.11 -0.04 4.32 4.26 3ncmA4 THR 70 HG23 -0.10 0.03 -0.28 -0.04 1.22 0.82 3ncmA4 TYR 71 H 0.49 0.42 0.29 -0.55 8.29 8.94 3ncmA4 TYR 71 HA 0.25 0.17 0.62 -0.75 4.56 4.84 3ncmA4 TYR 71 HB2 0.34 0.04 0.16 -0.04 3.06 3.55 3ncmA4 TYR 71 HB3 0.68 -0.02 -0.03 -0.04 2.98 3.57 3ncmA4 TYR 71 HD2 0.22 -0.08 -0.04 -0.04 7.15 7.21 3ncmA4 TYR 71 HE2 0.22 0.06 -0.04 -0.04 6.85 7.05 3ncmA4 ARG 72 H 0.24 0.51 0.11 -0.55 8.46 8.77 3ncmA4 ARG 72 HA 0.05 0.24 1.00 -0.75 4.34 4.87 3ncmA4 ARG 72 HB2 0.01 -0.01 -0.09 -0.04 1.90 1.78 3ncmA4 ARG 72 HB3 0.08 -0.18 0.01 -0.04 1.80 1.67 3ncmA4 ARG 72 HG2 -0.01 0.01 -0.24 -0.04 1.67 1.39 3ncmA4 ARG 72 HG3 0.05 0.20 -0.07 -0.04 1.67 1.81 3ncmA4 ARG 72 HD2 -0.04 -0.01 -0.10 -0.04 3.22 3.02 3ncmA4 ARG 72 HD3 -0.05 -0.06 -0.09 -0.04 3.22 2.98 3ncmA4 CYS 73 H -0.01 0.49 0.31 -0.55 8.50 8.75 3ncmA4 CYS 73 HA -0.76 0.08 0.54 -0.75 4.58 3.69 3ncmA4 CYS 73 HB2 0.00 -0.01 0.11 -0.04 2.97 3.04 3ncmA4 CYS 73 HB3 -0.21 -0.01 -0.08 -0.04 2.97 2.63 3ncmA4 GLU 74 H -0.29 0.22 0.22 -0.55 8.60 8.21 3ncmA4 GLU 74 HA 0.22 0.28 1.01 -0.75 4.29 5.05 3ncmA4 GLU 74 HB2 -0.03 0.17 0.17 -0.04 2.09 2.36 3ncmA4 GLU 74 HB3 0.04 -0.02 0.07 -0.04 1.99 2.04 3ncmA4 GLU 74 HG2 0.08 0.07 -0.10 -0.04 2.34 2.34 3ncmA4 GLU 74 HG3 0.07 0.05 -0.29 -0.04 2.34 2.13 3ncmA4 GLY 75 H 0.28 0.21 -0.13 -0.55 8.43 8.25 3ncmA4 GLY 75 HA2 -0.06 0.01 0.42 -0.51 4.01 3.88 3ncmA4 GLY 75 HA3 0.01 -0.05 0.19 -0.51 4.01 3.65 3ncmA4 ARG 76 H 0.01 0.65 0.52 -0.55 8.46 9.08 3ncmA4 ARG 76 HA 0.06 0.29 0.94 -0.75 4.34 4.87 3ncmA4 ARG 76 HB2 0.03 0.04 -0.06 -0.04 1.90 1.88 3ncmA4 ARG 76 HB3 0.03 -0.08 0.03 -0.04 1.80 1.73 3ncmA4 ARG 76 HG2 0.03 -0.02 -0.06 -0.04 1.67 1.59 3ncmA4 ARG 76 HG3 0.05 0.13 0.17 -0.04 1.67 1.98 3ncmA4 ARG 76 HD2 0.03 -0.05 -0.08 -0.04 3.22 3.07 3ncmA4 ARG 76 HD3 0.03 -0.02 -0.07 -0.04 3.22 3.12 3ncmA4 ILE 77 H 0.04 0.56 0.29 -0.55 8.25 8.59 3ncmA4 ILE 77 HA 0.03 0.08 0.89 -0.75 4.18 4.42 3ncmA4 ILE 77 HB 0.04 0.08 0.01 -0.04 1.89 1.98 3ncmA4 ILE 77 HG12 0.04 -0.03 -0.11 -0.04 1.49 1.35 3ncmA4 ILE 77 HG13 0.05 -0.03 -0.41 -0.04 1.21 0.78 3ncmA4 ILE 77 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 3ncmA4 ILE 77 HD13 0.06 0.03 -0.09 -0.04 0.88 0.84 3ncmA4 LEU 78 H 0.02 0.11 0.14 -0.55 8.37 8.10 3ncmA4 LEU 78 HA 0.02 0.19 0.61 -0.75 4.35 4.42 3ncmA4 LEU 78 HB2 0.02 -0.06 0.15 -0.04 1.64 1.71 3ncmA4 LEU 78 HB3 0.02 0.06 0.00 -0.04 1.64 1.67 3ncmA4 LEU 78 HG 0.02 -0.04 -0.17 -0.04 1.64 1.41 3ncmA4 LEU 78 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 3ncmA4 LEU 78 HD23 0.02 0.02 -0.03 -0.04 0.89 0.85 3ncmA4 ALA 79 H 0.02 0.01 0.07 -0.55 8.40 7.96 3ncmA4 ALA 79 HA 0.02 0.10 0.42 -0.75 4.34 4.12 3ncmA4 ALA 79 HB3 0.02 -0.00 0.12 -0.04 1.41 1.51 3ncmA4 ARG 80 H 0.03 0.01 -0.22 -0.55 8.46 7.73 3ncmA4 ARG 80 HA 0.02 0.20 0.66 -0.75 4.34 4.46 3ncmA4 ARG 80 HB2 0.03 -0.06 0.09 -0.04 1.90 1.92 3ncmA4 ARG 80 HB3 0.03 0.07 0.10 -0.04 1.80 1.95 3ncmA4 ARG 80 HG2 0.02 0.06 -0.03 -0.04 1.67 1.67 3ncmA4 ARG 80 HG3 0.03 -0.09 -0.16 -0.04 1.67 1.40 3ncmA4 ARG 80 HD2 0.05 -0.01 0.01 -0.04 3.22 3.23 3ncmA4 ARG 80 HD3 0.04 0.04 0.00 -0.04 3.22 3.26 3ncmA4 GLY 81 H 0.02 0.37 -0.59 -0.55 8.43 7.69 3ncmA4 GLY 81 HA2 0.02 0.24 0.32 -0.51 4.01 4.08 3ncmA4 GLY 81 HA3 0.02 -0.04 0.30 -0.51 4.01 3.78 3ncmA4 GLU 82 H 0.03 0.19 0.23 -0.55 8.60 8.50 3ncmA4 GLU 82 HA 0.03 0.14 0.94 -0.75 4.29 4.65 3ncmA4 GLU 82 HB2 0.04 0.13 0.12 -0.04 2.09 2.33 3ncmA4 GLU 82 HB3 0.05 -0.07 -0.00 -0.04 1.99 1.93 3ncmA4 GLU 82 HG2 0.02 -0.09 0.06 -0.04 2.34 2.29 3ncmA4 GLU 82 HG3 0.02 0.08 0.02 -0.04 2.34 2.42 3ncmA4 ILE 83 H 0.05 0.15 0.07 -0.55 8.25 7.97 3ncmA4 ILE 83 HA 0.10 0.21 0.78 -0.75 4.18 4.51 3ncmA4 ILE 83 HB 0.12 -0.01 0.08 -0.04 1.89 2.04 3ncmA4 ILE 83 HG12 0.06 0.03 -0.03 -0.04 1.49 1.51 3ncmA4 ILE 83 HG13 0.11 0.00 0.08 -0.04 1.21 1.36 3ncmA4 ILE 83 HG23 0.05 -0.01 -0.31 -0.04 0.93 0.62 3ncmA4 ILE 83 HD13 0.10 -0.01 0.00 -0.04 0.88 0.94 3ncmA4 ASN 84 H 0.11 0.40 0.09 -0.55 8.53 8.59 3ncmA4 ASN 84 HA -0.15 0.06 0.58 -0.75 4.76 4.49 3ncmA4 ASN 84 HB2 0.30 0.02 0.09 -0.04 2.88 3.25 3ncmA4 ASN 84 HB3 -0.01 -0.01 0.07 -0.04 2.79 2.81 3ncmA4 ASN 84 HD21 -0.05 0.02 0.07 -0.04 7.03 7.03 3ncmA4 ASN 84 HD22 -0.03 -0.02 0.05 -0.04 7.74 7.70 3ncmA4 PHE 85 H -0.71 0.20 0.24 -0.55 8.34 7.51 3ncmA4 PHE 85 HA 0.24 0.04 0.55 -0.75 4.62 4.70 3ncmA4 PHE 85 HB2 0.00 0.05 0.18 -0.04 3.15 3.34 3ncmA4 PHE 85 HB3 0.02 0.08 -0.20 -0.04 3.06 2.92 3ncmA4 PHE 85 HD2 -0.03 0.13 -0.30 -0.04 7.28 7.04 3ncmA4 PHE 85 HE2 -0.04 -0.01 -0.04 -0.04 7.38 7.25 3ncmA4 PHE 85 HZ -0.04 -0.02 -0.03 -0.04 7.32 7.20 3ncmA4 LYS 86 H 0.29 0.62 0.34 -0.55 8.42 9.11 3ncmA4 LYS 86 HA 0.06 0.06 0.52 -0.75 4.32 4.20 3ncmA4 LYS 86 HB2 0.16 -0.06 -0.39 -0.04 1.87 1.55 3ncmA4 LYS 86 HB3 0.10 0.02 -0.13 -0.04 1.79 1.74 3ncmA4 LYS 86 HG2 -0.09 -0.06 0.19 -0.04 1.46 1.46 3ncmA4 LYS 86 HG3 -0.36 0.11 0.11 -0.04 1.46 1.28 3ncmA4 LYS 86 HD2 0.11 -0.01 -0.06 -0.04 1.69 1.70 3ncmA4 LYS 86 HD3 0.02 0.02 -0.00 -0.04 1.68 1.68 3ncmA4 LYS 86 HE2 -0.19 0.01 0.03 -0.04 2.99 2.80 3ncmA4 LYS 86 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 3ncmA4 ASP 87 H 0.05 0.17 0.13 -0.55 8.40 8.21 3ncmA4 ASP 87 HA 0.00 0.16 0.83 -0.75 4.63 4.87 3ncmA4 ASP 87 HB2 -0.07 0.04 -0.07 -0.04 2.71 2.56 3ncmA4 ASP 87 HB3 -0.04 -0.01 -0.01 -0.04 2.70 2.59 3ncmA4 ILE 88 H 0.11 0.79 0.30 -0.55 8.25 8.91 3ncmA4 ILE 88 HA 0.09 0.04 0.83 -0.75 4.18 4.38 3ncmA4 ILE 88 HB 0.29 0.06 0.19 -0.04 1.89 2.40 3ncmA4 ILE 88 HG12 0.15 0.06 -0.13 -0.04 1.49 1.52 3ncmA4 ILE 88 HG13 0.10 0.04 -0.17 -0.04 1.21 1.14 3ncmA4 ILE 88 HG23 0.18 0.05 -0.06 -0.04 0.93 1.05 3ncmA4 ILE 88 HD13 0.07 -0.06 -0.28 -0.04 0.88 0.57 3ncmA4 GLN 89 H 0.07 0.10 0.04 -0.55 8.47 8.14 3ncmA4 GLN 89 HA 0.11 0.10 0.83 -0.75 4.36 4.64 3ncmA4 GLN 89 HB2 0.05 -0.04 0.05 -0.04 2.15 2.16 3ncmA4 GLN 89 HB3 0.05 -0.08 0.10 -0.04 2.02 2.04 3ncmA4 GLN 89 HG2 0.06 -0.01 -0.13 -0.04 2.40 2.27 3ncmA4 GLN 89 HG3 0.07 0.14 0.06 -0.04 2.39 2.62 3ncmA4 GLN 89 HE21 0.04 0.01 -0.04 -0.04 6.97 6.93 3ncmA4 GLN 89 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.63 3ncmA4 VAL 90 H 0.19 0.23 0.17 -0.55 8.24 8.29 3ncmA4 VAL 90 HA 0.09 0.14 0.85 -0.75 4.13 4.46 3ncmA4 VAL 90 HB 0.21 -0.15 0.05 -0.04 2.12 2.19 3ncmA4 VAL 90 HG13 -0.00 -0.02 -0.16 -0.04 0.97 0.75 3ncmA4 VAL 90 HG23 -0.01 0.03 -0.10 -0.04 0.95 0.83 3ncmA4 ILE 91 H 0.08 0.42 0.17 -0.55 8.25 8.37 3ncmA4 ILE 91 HA 0.08 0.13 0.83 -0.75 4.18 4.46 3ncmA4 ILE 91 HB 0.03 0.10 0.14 -0.04 1.89 2.13 3ncmA4 ILE 91 HG12 0.04 -0.04 -0.07 -0.04 1.49 1.37 3ncmA4 ILE 91 HG13 0.06 0.10 -0.36 -0.04 1.21 0.97 3ncmA4 ILE 91 HG23 0.03 -0.03 0.02 -0.04 0.93 0.92 3ncmA4 ILE 91 HD13 0.04 -0.01 -0.18 -0.04 0.88 0.69 3ncmA4 VAL 92 H 0.06 0.15 0.05 -0.55 8.24 7.94 3ncmA4 VAL 92 HA 0.07 0.34 0.32 -0.75 4.13 4.11 3ncmA4 VAL 92 HB 0.08 0.01 -0.71 -0.04 2.12 1.45 3ncmA4 VAL 92 HG13 0.05 0.03 -0.30 -0.04 0.97 0.70 3ncmA4 VAL 92 HG23 0.09 -0.03 -0.44 -0.04 0.95 0.53