============================================================================= 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. PHE 21 1.000 5.355 -6.345 7.448 -99.200 -91.000 PHE 22 1.000 5.770 0.701 4.258 -99.200 -91.000 TRP 37 1.040 -1.048 -1.891 -1.562 -99.200 -91.000 TRP6 37 1.020 -0.013 -0.488 0.032 -99.200 -91.000 PHE 38 1.000 -3.090 3.560 -7.880 -99.200 -91.000 TRP 56 1.040 -4.863 -7.473 -2.663 -99.200 -91.000 TRP6 56 1.020 -3.108 -7.916 -4.177 -99.200 -91.000 TYR 67 0.840 9.907 -9.677 -1.044 -99.200 -91.000 TYR 77 0.840 6.105 2.585 -1.757 -99.200 -91.000 PHE 98 1.000 17.032 4.989 6.729 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ncmA3 ARG 1 HA 0.00 0.01 0.21 -0.75 4.34 3.81 2ncmA3 ARG 1 HB2 -0.00 0.03 0.05 -0.04 1.90 1.94 2ncmA3 ARG 1 HB3 -0.00 -0.15 0.08 -0.04 1.80 1.69 2ncmA3 ARG 1 HG2 0.00 0.02 -0.21 -0.04 1.67 1.44 2ncmA3 ARG 1 HG3 0.00 0.03 -0.01 -0.04 1.67 1.64 2ncmA3 ARG 1 HD2 0.00 -0.06 -0.04 -0.04 3.22 3.08 2ncmA3 ARG 1 HD3 0.00 0.01 -0.06 -0.04 3.22 3.13 2ncmA3 VAL 2 H 0.00 0.16 0.02 -0.55 8.24 7.87 2ncmA3 VAL 2 HA 0.00 0.11 0.55 -0.75 4.13 4.04 2ncmA3 VAL 2 HB 0.00 -0.26 0.16 -0.04 2.12 1.98 2ncmA3 VAL 2 HG13 0.00 0.08 -0.11 -0.04 0.97 0.90 2ncmA3 VAL 2 HG23 0.00 0.01 -0.12 -0.04 0.95 0.80 2ncmA3 LEU 3 H 0.00 0.29 0.06 -0.55 8.37 8.17 2ncmA3 LEU 3 HA 0.00 0.09 0.75 -0.75 4.35 4.45 2ncmA3 LEU 3 HB2 -0.00 -0.08 -0.07 -0.04 1.64 1.44 2ncmA3 LEU 3 HB3 -0.00 0.02 -0.07 -0.04 1.64 1.55 2ncmA3 LEU 3 HG 0.00 0.04 0.06 -0.04 1.64 1.71 2ncmA3 LEU 3 HD13 0.00 -0.07 -0.22 -0.04 0.93 0.60 2ncmA3 LEU 3 HD23 0.00 -0.03 -0.13 -0.04 0.89 0.70 2ncmA3 GLN 4 H 0.00 0.18 0.21 -0.55 8.47 8.31 2ncmA3 GLN 4 HA -0.01 0.15 0.85 -0.75 4.36 4.60 2ncmA3 GLN 4 HB2 0.00 0.00 -0.14 -0.04 2.15 1.97 2ncmA3 GLN 4 HB3 0.00 -0.11 0.06 -0.04 2.02 1.93 2ncmA3 GLN 4 HG2 0.00 -0.04 -0.11 -0.04 2.40 2.21 2ncmA3 GLN 4 HG3 0.00 0.03 -0.18 -0.04 2.39 2.20 2ncmA3 GLN 4 HE21 0.00 -0.04 -0.06 -0.04 6.97 6.84 2ncmA3 GLN 4 HE22 -0.00 -0.00 0.02 -0.04 7.69 7.67 2ncmA3 VAL 5 H -0.01 0.26 0.15 -0.55 8.24 8.09 2ncmA3 VAL 5 HA -0.02 0.29 0.86 -0.75 4.13 4.51 2ncmA3 VAL 5 HB -0.05 0.07 -0.26 -0.04 2.12 1.84 2ncmA3 VAL 5 HG13 -0.09 0.02 -0.13 -0.04 0.97 0.73 2ncmA3 VAL 5 HG23 -0.03 0.02 -0.26 -0.04 0.95 0.64 2ncmA3 ASP 6 H -0.01 0.55 0.17 -0.55 8.40 8.57 2ncmA3 ASP 6 HA -0.00 0.05 0.66 -0.75 4.63 4.58 2ncmA3 ASP 6 HB2 0.02 -0.05 -0.07 -0.04 2.71 2.57 2ncmA3 ASP 6 HB3 0.02 0.04 -0.04 -0.04 2.70 2.68 2ncmA3 ILE 7 H 0.02 0.15 0.11 -0.55 8.25 7.98 2ncmA3 ILE 7 HA 0.12 0.19 0.70 -0.75 4.18 4.43 2ncmA3 ILE 7 HB 0.09 0.09 -0.14 -0.04 1.89 1.89 2ncmA3 ILE 7 HG12 -0.10 0.04 -0.23 -0.04 1.49 1.16 2ncmA3 ILE 7 HG13 -0.06 -0.11 -0.18 -0.04 1.21 0.82 2ncmA3 ILE 7 HG23 0.38 0.02 -0.34 -0.04 0.93 0.95 2ncmA3 ILE 7 HD13 -0.13 -0.00 -0.49 -0.04 0.88 0.23 2ncmA3 VAL 8 H 0.18 0.42 0.11 -0.55 8.24 8.41 2ncmA3 VAL 8 HA 0.10 0.02 0.69 -0.75 4.13 4.19 2ncmA3 VAL 8 HB 0.08 -0.01 0.12 -0.04 2.12 2.27 2ncmA3 VAL 8 HG13 0.04 -0.01 -0.03 -0.04 0.97 0.92 2ncmA3 VAL 8 HG23 0.06 0.02 -0.23 -0.04 0.95 0.76 2ncmA3 PRO 9 HA 0.06 0.06 0.34 -0.51 4.44 4.39 2ncmA3 PRO 9 HB2 0.06 -0.02 -0.08 -0.04 2.28 2.20 2ncmA3 PRO 9 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 2ncmA3 PRO 9 HG2 0.16 -0.01 -0.29 -0.04 2.03 1.84 2ncmA3 PRO 9 HG3 -0.08 0.06 0.01 -0.04 2.03 1.98 2ncmA3 PRO 9 HD2 -0.15 0.13 0.26 -0.04 3.68 3.88 2ncmA3 PRO 9 HD3 -0.19 0.09 0.24 -0.04 3.65 3.74 2ncmA3 SER 10 H 0.06 0.11 0.13 -0.55 8.46 8.22 2ncmA3 SER 10 HA 0.08 0.20 0.52 -0.75 4.49 4.53 2ncmA3 SER 10 HB2 0.04 0.02 0.12 -0.04 3.95 4.09 2ncmA3 SER 10 HB3 0.04 0.02 0.18 -0.04 3.93 4.13 2ncmA3 GLN 11 H 0.08 0.06 -0.08 -0.55 8.47 7.98 2ncmA3 GLN 11 HA 0.09 0.40 0.88 -0.75 4.36 4.98 2ncmA3 GLN 11 HB2 0.07 0.03 -0.00 -0.04 2.15 2.21 2ncmA3 GLN 11 HB3 0.05 0.01 -0.04 -0.04 2.02 2.00 2ncmA3 GLN 11 HG2 0.05 -0.12 0.15 -0.04 2.40 2.44 2ncmA3 GLN 11 HG3 0.05 0.00 0.08 -0.04 2.39 2.49 2ncmA3 GLN 11 HE21 0.03 -0.01 0.02 -0.04 6.97 6.97 2ncmA3 GLN 11 HE22 0.02 0.01 0.00 -0.04 7.69 7.69 2ncmA3 GLY 12 H 0.20 0.43 -0.01 -0.55 8.43 8.51 2ncmA3 GLY 12 HA2 0.10 0.12 0.85 -0.51 4.01 4.58 2ncmA3 GLY 12 HA3 0.33 0.05 0.26 -0.51 4.01 4.14 2ncmA3 GLU 13 H 0.11 0.19 0.10 -0.55 8.60 8.46 2ncmA3 GLU 13 HA 0.20 0.09 0.66 -0.75 4.29 4.48 2ncmA3 GLU 13 HB2 0.18 -0.01 0.12 -0.04 2.09 2.34 2ncmA3 GLU 13 HB3 0.53 0.02 -0.07 -0.04 1.99 2.43 2ncmA3 GLU 13 HG2 0.14 0.00 -0.05 -0.04 2.34 2.39 2ncmA3 GLU 13 HG3 0.29 -0.01 -0.08 -0.04 2.34 2.49 2ncmA3 ILE 14 H -0.29 0.45 0.23 -0.55 8.25 8.09 2ncmA3 ILE 14 HA -0.08 0.11 0.73 -0.75 4.18 4.18 2ncmA3 ILE 14 HB -0.14 0.05 -0.03 -0.04 1.89 1.72 2ncmA3 ILE 14 HG12 -0.12 0.06 -0.08 -0.04 1.49 1.32 2ncmA3 ILE 14 HG13 -0.06 0.18 -0.14 -0.04 1.21 1.15 2ncmA3 ILE 14 HG23 -0.11 0.04 -0.07 -0.04 0.93 0.75 2ncmA3 ILE 14 HD13 -0.00 0.00 -0.45 -0.04 0.88 0.39 2ncmA3 SER 15 H -0.15 0.16 0.17 -0.55 8.46 8.08 2ncmA3 SER 15 HA -0.47 0.19 1.00 -0.75 4.49 4.45 2ncmA3 SER 15 HB2 0.01 0.10 0.07 -0.04 3.95 4.09 2ncmA3 SER 15 HB3 0.16 0.03 0.11 -0.04 3.93 4.19 2ncmA3 VAL 16 H -0.07 0.42 0.20 -0.55 8.24 8.23 2ncmA3 VAL 16 HA -0.06 0.15 0.34 -0.75 4.13 3.81 2ncmA3 VAL 16 HB -0.01 -0.04 0.11 -0.04 2.12 2.15 2ncmA3 VAL 16 HG13 -0.01 -0.03 0.10 -0.04 0.97 1.00 2ncmA3 VAL 16 HG23 -0.02 -0.01 -0.25 -0.04 0.95 0.63 2ncmA3 GLY 17 H -0.02 0.38 0.29 -0.55 8.43 8.54 2ncmA3 GLY 17 HA2 0.00 -0.05 0.39 -0.51 4.01 3.85 2ncmA3 GLY 17 HA3 -0.00 0.14 0.70 -0.51 4.01 4.33 2ncmA3 GLU 18 H -0.03 0.34 -0.25 -0.55 8.60 8.11 2ncmA3 GLU 18 HA -0.01 0.08 0.77 -0.75 4.29 4.38 2ncmA3 GLU 18 HB2 -0.05 0.07 0.10 -0.04 2.09 2.16 2ncmA3 GLU 18 HB3 -0.03 -0.02 0.16 -0.04 1.99 2.06 2ncmA3 GLU 18 HG2 -0.02 0.08 -0.23 -0.04 2.34 2.12 2ncmA3 GLU 18 HG3 -0.02 -0.12 0.04 -0.04 2.34 2.20 2ncmA3 SER 19 H 0.00 0.03 0.19 -0.55 8.46 8.14 2ncmA3 SER 19 HA 0.03 0.73 1.07 -0.75 4.49 5.57 2ncmA3 SER 19 HB2 0.16 -0.10 -0.01 -0.04 3.95 3.96 2ncmA3 SER 19 HB3 0.14 -0.07 0.04 -0.04 3.93 4.01 2ncmA3 LYS 20 H -0.04 0.24 0.10 -0.55 8.42 8.17 2ncmA3 LYS 20 HA -0.30 0.06 0.61 -0.75 4.32 3.93 2ncmA3 LYS 20 HB2 -0.27 0.02 -0.07 -0.04 1.87 1.51 2ncmA3 LYS 20 HB3 -0.12 0.10 -0.17 -0.04 1.79 1.56 2ncmA3 LYS 20 HG2 -0.04 0.18 0.18 -0.04 1.46 1.73 2ncmA3 LYS 20 HG3 0.11 -0.03 0.02 -0.04 1.46 1.52 2ncmA3 LYS 20 HD2 -0.03 0.02 -0.17 -0.04 1.69 1.47 2ncmA3 LYS 20 HD3 -0.01 -0.02 -0.07 -0.04 1.68 1.54 2ncmA3 LYS 20 HE2 0.23 0.02 -0.10 -0.04 2.99 3.11 2ncmA3 LYS 20 HE3 0.04 0.05 -0.16 -0.04 2.99 2.88 2ncmA3 PHE 21 H -0.71 0.18 0.13 -0.55 8.34 7.39 2ncmA3 PHE 21 HA -0.29 0.46 0.94 -0.75 4.62 4.98 2ncmA3 PHE 21 HB2 -0.20 -0.05 -0.18 -0.04 3.15 2.68 2ncmA3 PHE 21 HB3 -0.18 -0.05 -0.09 -0.04 3.06 2.70 2ncmA3 PHE 21 HD2 -0.13 -0.03 -0.22 -0.04 7.28 6.86 2ncmA3 PHE 21 HE2 -0.08 0.01 -0.04 -0.04 7.38 7.23 2ncmA3 PHE 21 HZ -0.07 0.01 -0.02 -0.04 7.32 7.20 2ncmA3 PHE 22 H -0.01 0.22 0.10 -0.55 8.34 8.10 2ncmA3 PHE 22 HA -0.00 0.34 1.00 -0.75 4.62 5.21 2ncmA3 PHE 22 HB2 -0.11 -0.05 0.14 -0.04 3.15 3.08 2ncmA3 PHE 22 HB3 0.16 0.03 -0.12 -0.04 3.06 3.08 2ncmA3 PHE 22 HD2 -0.19 0.17 -0.17 -0.04 7.28 7.04 2ncmA3 PHE 22 HE2 -0.16 -0.02 -0.16 -0.04 7.38 6.99 2ncmA3 PHE 22 HZ -0.10 0.05 -0.07 -0.04 7.32 7.16 2ncmA3 LEU 23 H 0.17 0.49 0.21 -0.55 8.37 8.69 2ncmA3 LEU 23 HA 0.19 -0.02 0.48 -0.75 4.35 4.25 2ncmA3 LEU 23 HB2 0.20 0.00 0.06 -0.04 1.64 1.86 2ncmA3 LEU 23 HB3 0.13 0.02 0.17 -0.04 1.64 1.92 2ncmA3 LEU 23 HG 0.09 0.02 -0.32 -0.04 1.64 1.38 2ncmA3 LEU 23 HD13 0.05 -0.01 -0.14 -0.04 0.93 0.78 2ncmA3 LEU 23 HD23 0.07 -0.00 -0.07 -0.04 0.89 0.85 2ncmA3 CYS 24 H 0.29 0.40 0.19 -0.55 8.50 8.83 2ncmA3 CYS 24 HA 0.11 0.14 0.75 -0.75 4.58 4.83 2ncmA3 CYS 24 HB2 0.22 0.04 0.12 -0.04 2.97 3.31 2ncmA3 CYS 24 HB3 0.09 -0.08 0.31 -0.04 2.97 3.25 2ncmA3 GLN 25 H 0.05 0.59 0.31 -0.55 8.47 8.88 2ncmA3 GLN 25 HA 0.05 0.02 0.76 -0.75 4.36 4.43 2ncmA3 GLN 25 HB2 0.04 0.11 0.11 -0.04 2.15 2.36 2ncmA3 GLN 25 HB3 0.03 0.05 0.04 -0.04 2.02 2.10 2ncmA3 GLN 25 HG2 0.04 -0.04 -0.02 -0.04 2.40 2.34 2ncmA3 GLN 25 HG3 0.06 -0.06 -0.22 -0.04 2.39 2.13 2ncmA3 GLN 25 HE21 0.06 -0.03 -0.08 -0.04 6.97 6.88 2ncmA3 GLN 25 HE22 0.05 -0.01 -0.04 -0.04 7.69 7.64 2ncmA3 VAL 26 H 0.03 0.07 0.12 -0.55 8.24 7.91 2ncmA3 VAL 26 HA 0.01 0.36 0.92 -0.75 4.13 4.66 2ncmA3 VAL 26 HB 0.02 -0.03 0.13 -0.04 2.12 2.19 2ncmA3 VAL 26 HG13 0.02 0.04 -0.18 -0.04 0.97 0.80 2ncmA3 VAL 26 HG23 0.04 -0.03 -0.22 -0.04 0.95 0.70 2ncmA3 ALA 27 H 0.01 0.39 0.17 -0.55 8.40 8.43 2ncmA3 ALA 27 HA 0.01 0.04 0.48 -0.75 4.34 4.11 2ncmA3 ALA 27 HB3 0.01 0.01 -0.18 -0.04 1.41 1.21 2ncmA3 GLY 28 H 0.01 0.25 0.08 -0.55 8.43 8.22 2ncmA3 GLY 28 HA2 0.01 0.03 0.24 -0.51 4.01 3.78 2ncmA3 GLY 28 HA3 0.01 0.23 0.18 -0.51 4.01 3.92 2ncmA3 ASP 29 H 0.01 0.16 0.14 -0.55 8.40 8.16 2ncmA3 ASP 29 HA 0.01 0.22 0.82 -0.75 4.63 4.92 2ncmA3 ASP 29 HB2 0.01 0.01 0.15 -0.04 2.71 2.83 2ncmA3 ASP 29 HB3 0.01 0.03 0.23 -0.04 2.70 2.93 2ncmA3 ALA 30 H 0.01 0.11 -0.37 -0.55 8.40 7.59 2ncmA3 ALA 30 HA 0.00 0.06 0.42 -0.75 4.34 4.07 2ncmA3 ALA 30 HB3 0.01 0.06 0.09 -0.04 1.41 1.53 2ncmA3 LYS 31 H 0.00 0.00 0.20 -0.55 8.42 8.07 2ncmA3 LYS 31 HA 0.00 0.21 0.67 -0.75 4.32 4.46 2ncmA3 LYS 31 HB2 0.00 -0.13 0.20 -0.04 1.87 1.90 2ncmA3 LYS 31 HB3 0.00 0.05 0.03 -0.04 1.79 1.82 2ncmA3 LYS 31 HG2 0.00 -0.00 0.05 -0.04 1.46 1.47 2ncmA3 LYS 31 HG3 0.00 0.08 0.05 -0.04 1.46 1.55 2ncmA3 LYS 31 HD2 0.00 0.06 0.00 -0.04 1.69 1.71 2ncmA3 LYS 31 HD3 0.00 -0.07 -0.06 -0.04 1.68 1.51 2ncmA3 LYS 31 HE2 0.00 -0.07 0.10 -0.04 2.99 2.98 2ncmA3 LYS 31 HE3 0.00 0.04 0.04 -0.04 2.99 3.03 2ncmA3 ASP 32 H 0.01 -0.01 0.13 -0.55 8.40 7.99 2ncmA3 ASP 32 HA 0.01 0.19 0.59 -0.75 4.63 4.66 2ncmA3 ASP 32 HB2 0.00 -0.12 -0.06 -0.04 2.71 2.49 2ncmA3 ASP 32 HB3 0.00 0.10 -0.00 -0.04 2.70 2.76 2ncmA3 LYS 33 H 0.01 0.26 0.15 -0.55 8.42 8.29 2ncmA3 LYS 33 HA 0.02 0.37 0.88 -0.75 4.32 4.83 2ncmA3 LYS 33 HB2 0.03 0.03 -0.03 -0.04 1.87 1.87 2ncmA3 LYS 33 HB3 0.03 -0.02 -0.02 -0.04 1.79 1.74 2ncmA3 LYS 33 HG2 0.02 -0.16 -0.63 -0.04 1.46 0.64 2ncmA3 LYS 33 HG3 0.02 0.01 -0.18 -0.04 1.46 1.28 2ncmA3 LYS 33 HD2 0.01 0.06 -0.11 -0.04 1.69 1.61 2ncmA3 LYS 33 HD3 0.01 -0.03 -0.15 -0.04 1.68 1.47 2ncmA3 LYS 33 HE2 0.02 0.03 -0.09 -0.04 2.99 2.91 2ncmA3 LYS 33 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 2ncmA3 ASP 34 H 0.03 0.17 0.21 -0.55 8.40 8.26 2ncmA3 ASP 34 HA 0.03 0.16 0.92 -0.75 4.63 4.99 2ncmA3 ASP 34 HB2 0.02 -0.04 0.14 -0.04 2.71 2.80 2ncmA3 ASP 34 HB3 0.02 0.07 0.02 -0.04 2.70 2.78 2ncmA3 ILE 35 H 0.13 0.14 0.05 -0.55 8.25 8.02 2ncmA3 ILE 35 HA 0.08 0.09 0.46 -0.75 4.18 4.05 2ncmA3 ILE 35 HB 0.63 -0.03 -0.05 -0.04 1.89 2.40 2ncmA3 ILE 35 HG12 0.18 0.14 -0.16 -0.04 1.49 1.60 2ncmA3 ILE 35 HG13 0.12 -0.08 -0.06 -0.04 1.21 1.15 2ncmA3 ILE 35 HG23 0.11 -0.03 -0.11 -0.04 0.93 0.87 2ncmA3 ILE 35 HD13 0.25 -0.03 -0.12 -0.04 0.88 0.94 2ncmA3 SER 36 H -0.01 0.23 0.24 -0.55 8.46 8.37 2ncmA3 SER 36 HA 0.19 0.10 0.63 -0.75 4.49 4.66 2ncmA3 SER 36 HB2 0.20 -0.07 0.06 -0.04 3.95 4.10 2ncmA3 SER 36 HB3 -0.03 -0.08 0.03 -0.04 3.93 3.81 2ncmA3 TRP 37 H 0.03 0.23 0.10 -0.55 7.97 7.79 2ncmA3 TRP 37 HA 0.07 0.36 0.96 -0.75 4.62 5.25 2ncmA3 TRP 37 HB2 -0.05 -0.02 0.03 -0.04 3.23 3.16 2ncmA3 TRP 37 HB3 -0.02 -0.03 -0.04 -0.04 3.23 3.09 2ncmA3 TRP 37 HD1 -0.19 -0.05 -0.28 -0.04 7.22 6.66 2ncmA3 TRP 37 HE1 -0.24 0.03 -0.34 -0.04 10.20 9.60 2ncmA3 TRP 37 HE3 0.06 -0.05 0.01 -0.04 7.59 7.58 2ncmA3 TRP 37 HZ2 -0.02 0.17 0.15 -0.04 7.44 7.69 2ncmA3 TRP 37 HZ3 -0.06 -0.07 -0.16 -0.04 7.13 6.80 2ncmA3 TRP 37 HH2 0.04 -0.05 -0.13 -0.04 7.19 7.00 2ncmA3 PHE 38 H 0.39 0.36 -0.01 -0.55 8.34 8.53 2ncmA3 PHE 38 HA 0.14 0.21 0.43 -0.75 4.62 4.65 2ncmA3 PHE 38 HB2 0.04 -0.00 0.05 -0.04 3.15 3.20 2ncmA3 PHE 38 HB3 0.04 0.04 -0.13 -0.04 3.06 2.98 2ncmA3 PHE 38 HD2 0.02 -0.10 -0.13 -0.04 7.28 7.03 2ncmA3 PHE 38 HE2 0.02 0.02 -0.07 -0.04 7.38 7.31 2ncmA3 PHE 38 HZ 0.03 0.06 -0.07 -0.04 7.32 7.30 2ncmA3 SER 39 H 0.17 0.45 0.05 -0.55 8.46 8.58 2ncmA3 SER 39 HA -0.04 0.05 0.37 -0.75 4.49 4.12 2ncmA3 SER 39 HB2 -0.22 0.07 0.06 -0.04 3.95 3.82 2ncmA3 SER 39 HB3 0.09 0.03 0.08 -0.04 3.93 4.10 2ncmA3 PRO 40 HA -0.12 0.36 0.26 -0.51 4.44 4.43 2ncmA3 PRO 40 HB2 -0.15 0.01 0.07 -0.04 2.28 2.17 2ncmA3 PRO 40 HB3 -0.17 -0.18 0.04 -0.04 2.02 1.67 2ncmA3 PRO 40 HG2 -0.41 0.04 -0.05 -0.04 2.03 1.57 2ncmA3 PRO 40 HG3 -0.51 0.13 -0.16 -0.04 2.03 1.45 2ncmA3 PRO 40 HD2 -1.55 0.04 0.13 -0.04 3.68 2.25 2ncmA3 PRO 40 HD3 -0.87 0.13 -0.41 -0.04 3.65 2.47 2ncmA3 ASN 41 H -0.11 0.17 -0.13 -0.55 8.53 7.91 2ncmA3 ASN 41 HA -0.02 0.23 0.87 -0.75 4.76 5.08 2ncmA3 ASN 41 HB2 -0.04 -0.02 -0.02 -0.04 2.88 2.76 2ncmA3 ASN 41 HB3 -0.03 0.01 0.13 -0.04 2.79 2.86 2ncmA3 ASN 41 HD21 -0.00 0.02 0.04 -0.04 7.03 7.05 2ncmA3 ASN 41 HD22 -0.01 -0.03 0.02 -0.04 7.74 7.69 2ncmA3 GLY 42 H -0.02 0.35 -0.49 -0.55 8.43 7.73 2ncmA3 GLY 42 HA2 0.01 0.19 0.83 -0.51 4.01 4.53 2ncmA3 GLY 42 HA3 0.00 -0.04 0.17 -0.51 4.01 3.63 2ncmA3 GLU 43 H 0.09 0.28 -0.05 -0.55 8.60 8.37 2ncmA3 GLU 43 HA 0.37 0.04 0.25 -0.75 4.29 4.20 2ncmA3 GLU 43 HB2 0.12 0.27 0.16 -0.04 2.09 2.60 2ncmA3 GLU 43 HB3 0.27 -0.12 0.15 -0.04 1.99 2.25 2ncmA3 GLU 43 HG2 0.09 -0.01 -0.24 -0.04 2.34 2.14 2ncmA3 GLU 43 HG3 0.07 0.08 -0.50 -0.04 2.34 1.94 2ncmA3 LYS 44 H 0.22 0.07 0.13 -0.55 8.42 8.29 2ncmA3 LYS 44 HA -0.44 0.27 0.60 -0.75 4.32 3.98 2ncmA3 LYS 44 HB2 -0.69 -0.08 0.13 -0.04 1.87 1.19 2ncmA3 LYS 44 HB3 -0.14 0.01 0.13 -0.04 1.79 1.74 2ncmA3 LYS 44 HG2 -0.15 0.24 0.03 -0.04 1.46 1.54 2ncmA3 LYS 44 HG3 -0.68 -0.16 0.03 -0.04 1.46 0.62 2ncmA3 LYS 44 HD2 -0.17 -0.04 0.01 -0.04 1.69 1.45 2ncmA3 LYS 44 HD3 -0.06 0.03 0.00 -0.04 1.68 1.61 2ncmA3 LYS 44 HE2 0.02 -0.04 0.07 -0.04 2.99 3.00 2ncmA3 LYS 44 HE3 -0.07 -0.03 0.04 -0.04 2.99 2.89 2ncmA3 LEU 45 H -0.01 0.33 0.37 -0.55 8.37 8.52 2ncmA3 LEU 45 HA 0.02 0.10 0.52 -0.75 4.35 4.24 2ncmA3 LEU 45 HB2 0.03 0.02 0.06 -0.04 1.64 1.71 2ncmA3 LEU 45 HB3 0.01 -0.08 0.17 -0.04 1.64 1.70 2ncmA3 LEU 45 HG 0.09 0.03 0.09 -0.04 1.64 1.81 2ncmA3 LEU 45 HD13 0.14 -0.02 -0.05 -0.04 0.93 0.97 2ncmA3 LEU 45 HD23 0.05 -0.01 0.02 -0.04 0.89 0.90 2ncmA3 SER 46 H 0.02 0.04 0.18 -0.55 8.46 8.15 2ncmA3 SER 46 HA 0.05 0.25 0.73 -0.75 4.49 4.77 2ncmA3 SER 46 HB2 0.02 -0.14 0.08 -0.04 3.95 3.87 2ncmA3 SER 46 HB3 0.03 0.03 0.06 -0.04 3.93 4.01 2ncmA3 PRO 47 HA 0.26 0.06 0.40 -0.51 4.44 4.65 2ncmA3 PRO 47 HB2 0.11 0.04 0.00 -0.04 2.28 2.39 2ncmA3 PRO 47 HB3 0.27 0.05 0.08 -0.04 2.02 2.38 2ncmA3 PRO 47 HG2 0.05 0.05 0.07 -0.04 2.03 2.16 2ncmA3 PRO 47 HG3 0.13 0.07 0.07 -0.04 2.03 2.26 2ncmA3 PRO 47 HD2 0.06 0.07 0.16 -0.04 3.68 3.93 2ncmA3 PRO 47 HD3 0.07 0.20 0.23 -0.04 3.65 4.11 2ncmA3 ASN 48 H 0.05 0.09 -0.30 -0.55 8.53 7.82 2ncmA3 ASN 48 HA 0.02 0.15 0.51 -0.75 4.76 4.69 2ncmA3 ASN 48 HB2 0.04 0.02 0.06 -0.04 2.88 2.97 2ncmA3 ASN 48 HB3 0.06 0.10 -0.12 -0.04 2.79 2.79 2ncmA3 ASN 48 HD21 0.07 0.01 -0.24 -0.04 7.03 6.83 2ncmA3 ASN 48 HD22 0.04 0.01 -0.05 -0.04 7.74 7.71 2ncmA3 GLN 49 H 0.00 0.31 -0.11 -0.55 8.47 8.12 2ncmA3 GLN 49 HA 0.02 0.10 0.46 -0.75 4.36 4.18 2ncmA3 GLN 49 HB2 0.01 0.01 0.05 -0.04 2.15 2.18 2ncmA3 GLN 49 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 2ncmA3 GLN 49 HG2 -0.01 0.01 0.17 -0.04 2.40 2.54 2ncmA3 GLN 49 HG3 -0.02 0.08 0.17 -0.04 2.39 2.58 2ncmA3 GLN 49 HE21 -0.00 0.03 0.11 -0.04 6.97 7.07 2ncmA3 GLN 49 HE22 0.01 0.01 0.06 -0.04 7.69 7.73 2ncmA3 GLN 50 H -0.00 -0.00 -0.07 -0.55 8.47 7.85 2ncmA3 GLN 50 HA 0.03 0.25 0.62 -0.75 4.36 4.50 2ncmA3 GLN 50 HB2 0.02 -0.15 0.10 -0.04 2.15 2.08 2ncmA3 GLN 50 HB3 0.02 0.07 0.05 -0.04 2.02 2.12 2ncmA3 GLN 50 HG2 0.02 0.25 -0.35 -0.04 2.40 2.28 2ncmA3 GLN 50 HG3 0.01 -0.14 -0.27 -0.04 2.39 1.95 2ncmA3 GLN 50 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.87 2ncmA3 GLN 50 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 2ncmA3 ARG 51 H 0.00 0.07 0.14 -0.55 8.46 8.11 2ncmA3 ARG 51 HA 0.14 0.22 0.79 -0.75 4.34 4.74 2ncmA3 ARG 51 HB2 -0.00 0.01 0.08 -0.04 1.90 1.94 2ncmA3 ARG 51 HB3 0.02 -0.06 -0.07 -0.04 1.80 1.66 2ncmA3 ARG 51 HG2 0.08 -0.08 0.04 -0.04 1.67 1.66 2ncmA3 ARG 51 HG3 0.06 -0.00 -0.17 -0.04 1.67 1.51 2ncmA3 ARG 51 HD2 0.02 -0.03 0.01 -0.04 3.22 3.17 2ncmA3 ARG 51 HD3 0.02 0.18 0.02 -0.04 3.22 3.41 2ncmA3 ILE 52 H -0.08 -0.06 0.08 -0.55 8.25 7.64 2ncmA3 ILE 52 HA -0.33 0.25 0.84 -0.75 4.18 4.19 2ncmA3 ILE 52 HB -0.08 -0.10 0.19 -0.04 1.89 1.86 2ncmA3 ILE 52 HG12 -0.09 0.04 -0.04 -0.04 1.49 1.36 2ncmA3 ILE 52 HG13 -0.04 -0.14 0.05 -0.04 1.21 1.03 2ncmA3 ILE 52 HG23 -0.19 0.06 -0.15 -0.04 0.93 0.62 2ncmA3 ILE 52 HD13 0.08 0.01 -0.02 -0.04 0.88 0.91 2ncmA3 SER 53 H -0.56 0.30 0.15 -0.55 8.46 7.81 2ncmA3 SER 53 HA -0.13 0.18 0.85 -0.75 4.49 4.64 2ncmA3 SER 53 HB2 -0.12 -0.02 -0.09 -0.04 3.95 3.67 2ncmA3 SER 53 HB3 -0.20 -0.10 0.09 -0.04 3.93 3.68 2ncmA3 VAL 54 H -0.14 0.38 0.24 -0.55 8.24 8.17 2ncmA3 VAL 54 HA -0.53 0.11 0.84 -0.75 4.13 3.80 2ncmA3 VAL 54 HB -0.26 -0.01 0.03 -0.04 2.12 1.83 2ncmA3 VAL 54 HG13 -1.02 0.02 -0.04 -0.04 0.97 -0.12 2ncmA3 VAL 54 HG23 -0.23 0.02 -0.09 -0.04 0.95 0.61 2ncmA3 VAL 55 H -0.75 0.51 0.31 -0.55 8.24 7.76 2ncmA3 VAL 55 HA -0.08 0.15 0.67 -0.75 4.13 4.11 2ncmA3 VAL 55 HB -0.12 0.13 -0.22 -0.04 2.12 1.86 2ncmA3 VAL 55 HG13 -0.21 -0.01 -0.05 -0.04 0.97 0.66 2ncmA3 VAL 55 HG23 0.01 -0.02 -0.11 -0.04 0.95 0.79 2ncmA3 TRP 56 H 0.40 0.24 0.09 -0.55 7.97 8.15 2ncmA3 TRP 56 HA 0.07 0.17 1.05 -0.75 4.62 5.17 2ncmA3 TRP 56 HB2 0.03 -0.02 0.15 -0.04 3.23 3.36 2ncmA3 TRP 56 HB3 0.04 0.11 -0.02 -0.04 3.23 3.33 2ncmA3 TRP 56 HD1 0.08 0.02 -0.17 -0.04 7.22 7.11 2ncmA3 TRP 56 HE1 0.12 0.02 -0.24 -0.04 10.20 10.06 2ncmA3 TRP 56 HE3 0.02 -0.02 -0.03 -0.04 7.59 7.52 2ncmA3 TRP 56 HZ2 0.11 0.01 -0.14 -0.04 7.44 7.38 2ncmA3 TRP 56 HZ3 0.01 0.08 -0.12 -0.04 7.13 7.06 2ncmA3 TRP 56 HH2 0.03 -0.01 -0.10 -0.04 7.19 7.06 2ncmA3 ASN 57 H 0.09 0.28 0.15 -0.55 8.53 8.50 2ncmA3 ASN 57 HA 0.08 0.17 0.82 -0.75 4.76 5.08 2ncmA3 ASN 57 HB2 0.03 -0.12 0.13 -0.04 2.88 2.88 2ncmA3 ASN 57 HB3 0.02 0.01 0.02 -0.04 2.79 2.80 2ncmA3 ASN 57 HD21 -0.03 -0.02 -0.10 -0.04 7.03 6.83 2ncmA3 ASN 57 HD22 -0.09 0.01 -0.13 -0.04 7.74 7.49 2ncmA3 ASP 58 H 0.06 0.01 0.13 -0.55 8.40 8.06 2ncmA3 ASP 58 HA 0.05 0.14 0.40 -0.75 4.63 4.46 2ncmA3 ASP 58 HB2 0.06 -0.12 0.15 -0.04 2.71 2.75 2ncmA3 ASP 58 HB3 0.04 -0.05 0.21 -0.04 2.70 2.86 2ncmA3 ASP 59 H 0.04 0.11 0.16 -0.55 8.40 8.16 2ncmA3 ASP 59 HA 0.05 0.13 0.37 -0.75 4.63 4.43 2ncmA3 ASP 59 HB2 0.04 -0.08 0.10 -0.04 2.71 2.73 2ncmA3 ASP 59 HB3 0.03 0.07 0.01 -0.04 2.70 2.77 2ncmA3 ASP 60 H 0.07 -0.12 -0.32 -0.55 8.40 7.48 2ncmA3 ASP 60 HA 0.12 0.23 0.52 -0.75 4.63 4.75 2ncmA3 ASP 60 HB2 0.05 -0.07 -0.13 -0.04 2.71 2.51 2ncmA3 ASP 60 HB3 0.06 -0.02 0.06 -0.04 2.70 2.76 2ncmA3 SER 61 H 0.10 -0.01 -0.16 -0.55 8.46 7.84 2ncmA3 SER 61 HA 0.08 0.41 0.90 -0.75 4.49 5.13 2ncmA3 SER 61 HB2 0.06 -0.08 0.09 -0.04 3.95 3.98 2ncmA3 SER 61 HB3 0.06 -0.23 0.13 -0.04 3.93 3.85 2ncmA3 SER 62 H 0.11 0.54 0.30 -0.55 8.46 8.86 2ncmA3 SER 62 HA -0.09 0.06 0.99 -0.75 4.49 4.69 2ncmA3 SER 62 HB2 0.17 -0.04 0.00 -0.04 3.95 4.04 2ncmA3 SER 62 HB3 -0.90 0.17 0.05 -0.04 3.93 3.21 2ncmA3 THR 63 H -0.17 0.29 0.24 -0.55 8.28 8.10 2ncmA3 THR 63 HA 0.10 0.34 0.91 -0.75 4.39 4.99 2ncmA3 THR 63 HB -0.19 0.01 -0.07 -0.04 4.32 4.03 2ncmA3 THR 63 HG23 0.04 -0.05 -0.33 -0.04 1.22 0.84 2ncmA3 LEU 64 H -0.33 0.33 0.20 -0.55 8.37 8.02 2ncmA3 LEU 64 HA -0.97 0.17 0.88 -0.75 4.35 3.68 2ncmA3 LEU 64 HB2 -3.79 0.06 0.02 -0.04 1.64 -2.11 2ncmA3 LEU 64 HB3 -0.97 -0.05 0.24 -0.04 1.64 0.82 2ncmA3 LEU 64 HG -1.20 -0.01 -0.06 -0.04 1.64 0.33 2ncmA3 LEU 64 HD13 -0.80 -0.01 -0.06 -0.04 0.93 0.01 2ncmA3 LEU 64 HD23 -0.54 0.02 -0.22 -0.04 0.89 0.11 2ncmA3 THR 65 H -0.40 0.48 0.11 -0.55 8.28 7.93 2ncmA3 THR 65 HA -0.14 0.11 0.69 -0.75 4.39 4.30 2ncmA3 THR 65 HB -0.39 -0.05 0.03 -0.04 4.32 3.88 2ncmA3 THR 65 HG23 0.08 -0.03 -0.11 -0.04 1.22 1.12 2ncmA3 ILE 66 H -0.16 0.25 0.04 -0.55 8.25 7.83 2ncmA3 ILE 66 HA -0.31 0.05 0.70 -0.75 4.18 3.87 2ncmA3 ILE 66 HB -0.08 0.08 0.16 -0.04 1.89 2.01 2ncmA3 ILE 66 HG12 -0.17 -0.07 -0.15 -0.04 1.49 1.07 2ncmA3 ILE 66 HG13 -0.27 0.01 -0.75 -0.04 1.21 0.15 2ncmA3 ILE 66 HG23 -0.03 -0.02 -0.20 -0.04 0.93 0.63 2ncmA3 ILE 66 HD13 -0.40 -0.00 -0.10 -0.04 0.88 0.35 2ncmA3 TYR 67 H -0.55 0.50 -0.01 -0.55 8.29 7.67 2ncmA3 TYR 67 HA -0.03 -0.03 0.37 -0.75 4.56 4.12 2ncmA3 TYR 67 HB2 -0.02 -0.09 0.23 -0.04 3.06 3.14 2ncmA3 TYR 67 HB3 -0.02 0.02 0.11 -0.04 2.98 3.05 2ncmA3 TYR 67 HD2 -0.03 -0.05 0.04 -0.04 7.15 7.07 2ncmA3 TYR 67 HE2 -0.04 0.00 -0.05 -0.04 6.85 6.72 2ncmA3 ASN 68 H 0.15 0.08 0.02 -0.55 8.53 8.23 2ncmA3 ASN 68 HA 0.03 0.07 0.28 -0.75 4.76 4.39 2ncmA3 ASN 68 HB2 0.05 -0.01 0.13 -0.04 2.88 3.02 2ncmA3 ASN 68 HB3 0.03 -0.05 0.13 -0.04 2.79 2.86 2ncmA3 ASN 68 HD21 0.01 0.09 -0.27 -0.04 7.03 6.82 2ncmA3 ASN 68 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.68 2ncmA3 ALA 69 H 0.00 0.40 0.33 -0.55 8.40 8.58 2ncmA3 ALA 69 HA -0.00 0.02 0.46 -0.75 4.34 4.06 2ncmA3 ALA 69 HB3 -0.04 0.06 0.04 -0.04 1.41 1.43 2ncmA3 ASN 70 H -0.00 0.24 0.16 -0.55 8.53 8.37 2ncmA3 ASN 70 HA -0.02 0.14 0.66 -0.75 4.76 4.79 2ncmA3 ASN 70 HB2 0.00 -0.08 0.07 -0.04 2.88 2.82 2ncmA3 ASN 70 HB3 0.00 0.16 -0.08 -0.04 2.79 2.83 2ncmA3 ASN 70 HD21 0.01 0.17 -0.30 -0.04 7.03 6.86 2ncmA3 ASN 70 HD22 0.01 0.02 -0.03 -0.04 7.74 7.71 2ncmA3 ILE 71 H -0.00 0.19 0.08 -0.55 8.25 7.97 2ncmA3 ILE 71 HA -0.00 0.12 0.34 -0.75 4.18 3.89 2ncmA3 ILE 71 HB 0.02 0.11 0.08 -0.04 1.89 2.05 2ncmA3 ILE 71 HG12 0.01 -0.07 0.09 -0.04 1.49 1.48 2ncmA3 ILE 71 HG13 0.01 0.03 -0.07 -0.04 1.21 1.13 2ncmA3 ILE 71 HG23 0.03 0.05 0.00 -0.04 0.93 0.97 2ncmA3 ILE 71 HD13 0.01 0.02 0.00 -0.04 0.88 0.87 2ncmA3 ASP 72 H 0.00 -0.06 -0.47 -0.55 8.40 7.32 2ncmA3 ASP 72 HA -0.01 0.16 0.45 -0.75 4.63 4.48 2ncmA3 ASP 72 HB2 0.00 -0.10 0.02 -0.04 2.71 2.60 2ncmA3 ASP 72 HB3 -0.00 0.06 -0.08 -0.04 2.70 2.64 2ncmA3 ASP 73 H 0.01 0.05 -0.16 -0.55 8.40 7.75 2ncmA3 ASP 73 HA 0.01 0.04 0.36 -0.75 4.63 4.28 2ncmA3 ASP 73 HB2 0.05 -0.06 0.15 -0.04 2.71 2.81 2ncmA3 ASP 73 HB3 0.18 0.04 -0.06 -0.04 2.70 2.82 2ncmA3 ALA 74 H 0.02 0.17 -0.33 -0.55 8.40 7.72 2ncmA3 ALA 74 HA 0.08 -0.06 0.11 -0.75 4.34 3.72 2ncmA3 ALA 74 HB3 0.02 -0.06 0.10 -0.04 1.41 1.43 2ncmA3 GLY 75 H 0.06 0.15 0.36 -0.55 8.43 8.45 2ncmA3 GLY 75 HA2 -0.03 -0.00 0.44 -0.51 4.01 3.90 2ncmA3 GLY 75 HA3 -0.13 0.07 0.50 -0.51 4.01 3.94 2ncmA3 ILE 76 H -0.06 0.13 0.19 -0.55 8.25 7.97 2ncmA3 ILE 76 HA 0.01 0.20 0.63 -0.75 4.18 4.27 2ncmA3 ILE 76 HB -0.03 0.00 0.25 -0.04 1.89 2.08 2ncmA3 ILE 76 HG12 -0.01 -0.06 0.10 -0.04 1.49 1.48 2ncmA3 ILE 76 HG13 -0.01 0.02 0.05 -0.04 1.21 1.22 2ncmA3 ILE 76 HG23 0.00 0.00 -0.06 -0.04 0.93 0.84 2ncmA3 ILE 76 HD13 0.01 -0.00 -0.09 -0.04 0.88 0.76 2ncmA3 TYR 77 H 0.18 0.46 0.50 -0.55 8.29 8.88 2ncmA3 TYR 77 HA 0.07 0.07 0.49 -0.75 4.56 4.44 2ncmA3 TYR 77 HB2 -0.03 0.00 0.14 -0.04 3.06 3.13 2ncmA3 TYR 77 HB3 0.30 -0.04 0.07 -0.04 2.98 3.27 2ncmA3 TYR 77 HD2 -0.07 0.06 0.10 -0.04 7.15 7.19 2ncmA3 TYR 77 HE2 -0.08 -0.06 -0.01 -0.04 6.85 6.66 2ncmA3 LYS 78 H 0.42 0.16 0.11 -0.55 8.42 8.55 2ncmA3 LYS 78 HA 0.02 0.27 0.98 -0.75 4.32 4.84 2ncmA3 LYS 78 HB2 0.14 0.26 0.00 -0.04 1.87 2.23 2ncmA3 LYS 78 HB3 0.26 -0.25 -0.00 -0.04 1.79 1.76 2ncmA3 LYS 78 HG2 -0.04 -0.09 0.15 -0.04 1.46 1.44 2ncmA3 LYS 78 HG3 -0.01 0.09 0.12 -0.04 1.46 1.61 2ncmA3 LYS 78 HD2 -0.24 -0.10 -0.05 -0.04 1.69 1.26 2ncmA3 LYS 78 HD3 -0.14 -0.03 -0.03 -0.04 1.68 1.44 2ncmA3 LYS 78 HE2 -0.04 0.08 -0.03 -0.04 2.99 2.96 2ncmA3 LYS 78 HE3 -0.05 0.02 -0.05 -0.04 2.99 2.87 2ncmA3 CYS 79 H -0.15 0.46 0.10 -0.55 8.50 8.36 2ncmA3 CYS 79 HA -0.73 0.40 0.96 -0.75 4.58 4.45 2ncmA3 CYS 79 HB2 -1.14 -0.01 -0.25 -0.04 2.97 1.53 2ncmA3 CYS 79 HB3 -0.40 -0.09 0.04 -0.04 2.97 2.47 2ncmA3 VAL 80 H -0.01 0.28 -0.00 -0.55 8.24 7.96 2ncmA3 VAL 80 HA -0.03 0.11 0.90 -0.75 4.13 4.36 2ncmA3 VAL 80 HB 0.28 -0.00 -0.05 -0.04 2.12 2.30 2ncmA3 VAL 80 HG13 0.00 0.01 -0.23 -0.04 0.97 0.71 2ncmA3 VAL 80 HG23 -0.02 -0.02 -0.13 -0.04 0.95 0.74 2ncmA3 VAL 81 H -0.01 0.43 0.09 -0.55 8.24 8.19 2ncmA3 VAL 81 HA 0.03 0.42 0.83 -0.75 4.13 4.66 2ncmA3 VAL 81 HB -0.01 0.22 0.10 -0.04 2.12 2.38 2ncmA3 VAL 81 HG13 0.01 -0.07 -0.14 -0.04 0.97 0.73 2ncmA3 VAL 81 HG23 0.00 -0.01 -0.21 -0.04 0.95 0.69 2ncmA3 THR 82 H 0.03 0.25 0.24 -0.55 8.28 8.25 2ncmA3 THR 82 HA 0.01 0.11 0.91 -0.75 4.39 4.67 2ncmA3 THR 82 HB 0.02 0.02 -0.03 -0.04 4.32 4.29 2ncmA3 THR 82 HG23 0.02 0.02 -0.13 -0.04 1.22 1.08 2ncmA3 ALA 83 H 0.01 0.24 -0.20 -0.55 8.40 7.91 2ncmA3 ALA 83 HA 0.01 0.46 0.80 -0.75 4.34 4.85 2ncmA3 ALA 83 HB3 0.00 -0.08 0.17 -0.04 1.41 1.46 2ncmA3 GLU 84 H 0.00 0.07 0.20 -0.55 8.60 8.32 2ncmA3 GLU 84 HA 0.00 0.19 0.42 -0.75 4.29 4.15 2ncmA3 GLU 84 HB2 0.00 -0.03 0.15 -0.04 2.09 2.17 2ncmA3 GLU 84 HB3 0.00 -0.09 0.15 -0.04 1.99 2.02 2ncmA3 GLU 84 HG2 0.00 0.03 -0.12 -0.04 2.34 2.21 2ncmA3 GLU 84 HG3 0.00 0.05 0.01 -0.04 2.34 2.36 2ncmA3 ASP 85 H 0.00 0.02 0.07 -0.55 8.40 7.94 2ncmA3 ASP 85 HA 0.00 0.13 0.39 -0.75 4.63 4.40 2ncmA3 ASP 85 HB2 0.00 0.07 0.06 -0.04 2.71 2.80 2ncmA3 ASP 85 HB3 0.00 0.02 0.12 -0.04 2.70 2.80 2ncmA3 GLY 86 H 0.00 -0.09 -0.53 -0.55 8.43 7.26 2ncmA3 GLY 86 HA2 0.00 0.14 0.13 -0.51 4.01 3.78 2ncmA3 GLY 86 HA3 0.00 0.20 0.68 -0.51 4.01 4.39 2ncmA3 THR 87 H 0.00 -0.03 -0.04 -0.55 8.28 7.66 2ncmA3 THR 87 HA -0.00 0.10 0.42 -0.75 4.39 4.15 2ncmA3 THR 87 HB 0.00 -0.11 0.16 -0.04 4.32 4.33 2ncmA3 THR 87 HG23 -0.00 0.03 -0.09 -0.04 1.22 1.11 2ncmA3 GLN 88 H -0.01 0.21 0.32 -0.55 8.47 8.45 2ncmA3 GLN 88 HA 0.00 0.11 1.08 -0.75 4.36 4.80 2ncmA3 GLN 88 HB2 0.00 0.06 -0.06 -0.04 2.15 2.11 2ncmA3 GLN 88 HB3 0.01 -0.10 0.06 -0.04 2.02 1.95 2ncmA3 GLN 88 HG2 -0.00 0.18 0.15 -0.04 2.40 2.69 2ncmA3 GLN 88 HG3 -0.01 -0.07 0.19 -0.04 2.39 2.45 2ncmA3 GLN 88 HE21 0.02 0.02 -0.11 -0.04 6.97 6.86 2ncmA3 GLN 88 HE22 0.02 -0.03 -0.09 -0.04 7.69 7.54 2ncmA3 SER 89 H -0.01 0.34 0.18 -0.55 8.46 8.42 2ncmA3 SER 89 HA -0.02 0.13 0.96 -0.75 4.49 4.81 2ncmA3 SER 89 HB2 -0.01 0.02 -0.10 -0.04 3.95 3.82 2ncmA3 SER 89 HB3 -0.01 -0.09 -0.06 -0.04 3.93 3.72 2ncmA3 GLU 90 H -0.04 0.14 0.16 -0.55 8.60 8.31 2ncmA3 GLU 90 HA -0.06 0.29 1.10 -0.75 4.29 4.86 2ncmA3 GLU 90 HB2 -0.07 -0.06 0.04 -0.04 2.09 1.96 2ncmA3 GLU 90 HB3 -0.06 -0.04 -0.01 -0.04 1.99 1.84 2ncmA3 GLU 90 HG2 -0.05 -0.02 0.04 -0.04 2.34 2.26 2ncmA3 GLU 90 HG3 -0.06 0.05 -0.24 -0.04 2.34 2.05 2ncmA3 ALA 91 H -0.09 0.17 0.21 -0.55 8.40 8.15 2ncmA3 ALA 91 HA -0.04 0.14 0.62 -0.75 4.34 4.30 2ncmA3 ALA 91 HB3 -0.08 0.02 -0.10 -0.04 1.41 1.20 2ncmA3 THR 92 H -0.02 0.24 0.23 -0.55 8.28 8.18 2ncmA3 THR 92 HA 0.00 0.26 0.75 -0.75 4.39 4.65 2ncmA3 THR 92 HB 0.01 -0.02 -0.03 -0.04 4.32 4.24 2ncmA3 THR 92 HG23 -0.01 0.07 -0.02 -0.04 1.22 1.22 2ncmA3 VAL 93 H 0.06 0.53 0.10 -0.55 8.24 8.37 2ncmA3 VAL 93 HA 0.03 0.22 0.89 -0.75 4.13 4.52 2ncmA3 VAL 93 HB 0.08 -0.02 -0.23 -0.04 2.12 1.90 2ncmA3 VAL 93 HG13 -0.07 -0.02 -0.07 -0.04 0.97 0.77 2ncmA3 VAL 93 HG23 -0.01 0.06 -0.27 -0.04 0.95 0.68 2ncmA3 ASN 94 H 0.03 0.48 0.24 -0.55 8.53 8.73 2ncmA3 ASN 94 HA 0.02 0.02 0.51 -0.75 4.76 4.56 2ncmA3 ASN 94 HB2 0.02 -0.00 0.09 -0.04 2.88 2.96 2ncmA3 ASN 94 HB3 0.04 0.01 0.23 -0.04 2.79 3.04 2ncmA3 ASN 94 HD21 0.06 -0.10 -0.11 -0.04 7.03 6.85 2ncmA3 ASN 94 HD22 0.05 0.00 -0.20 -0.04 7.74 7.55 2ncmA3 VAL 95 H 0.03 0.46 0.24 -0.55 8.24 8.42 2ncmA3 VAL 95 HA 0.07 0.09 0.83 -0.75 4.13 4.37 2ncmA3 VAL 95 HB 0.23 0.10 0.33 -0.04 2.12 2.74 2ncmA3 VAL 95 HG13 0.11 0.01 -0.07 -0.04 0.97 0.98 2ncmA3 VAL 95 HG23 -0.76 0.03 -0.04 -0.04 0.95 0.14 2ncmA3 LYS 96 H 0.11 0.59 0.21 -0.55 8.42 8.78 2ncmA3 LYS 96 HA 0.07 0.15 0.87 -0.75 4.32 4.66 2ncmA3 LYS 96 HB2 0.18 -0.02 -0.06 -0.04 1.87 1.93 2ncmA3 LYS 96 HB3 0.26 0.00 -0.09 -0.04 1.79 1.93 2ncmA3 LYS 96 HG2 0.11 0.03 -0.08 -0.04 1.46 1.48 2ncmA3 LYS 96 HG3 0.09 0.01 -0.47 -0.04 1.46 1.05 2ncmA3 LYS 96 HD2 0.08 0.00 -0.14 -0.04 1.69 1.59 2ncmA3 LYS 96 HD3 0.13 -0.03 -0.17 -0.04 1.68 1.57 2ncmA3 LYS 96 HE2 0.17 -0.00 -0.09 -0.04 2.99 3.03 2ncmA3 LYS 96 HE3 0.08 0.01 -0.07 -0.04 2.99 2.97 2ncmA3 ILE 97 H 0.04 0.26 0.16 -0.55 8.25 8.16 2ncmA3 ILE 97 HA -0.52 0.46 0.81 -0.75 4.18 4.18 2ncmA3 ILE 97 HB -0.05 -0.07 -0.29 -0.04 1.89 1.45 2ncmA3 ILE 97 HG12 -0.09 0.24 -0.32 -0.04 1.49 1.28 2ncmA3 ILE 97 HG13 -0.00 -0.11 -0.58 -0.04 1.21 0.48 2ncmA3 ILE 97 HG23 -0.15 -0.04 -0.50 -0.04 0.93 0.21 2ncmA3 ILE 97 HD13 0.01 -0.07 -0.15 -0.04 0.88 0.63 2ncmA3 PHE 98 H -0.85 0.49 0.30 -0.55 8.34 7.73 2ncmA3 PHE 98 HA 0.01 0.10 0.87 -0.75 4.62 4.85 2ncmA3 PHE 98 HB2 0.01 0.11 -0.04 -0.04 3.15 3.19 2ncmA3 PHE 98 HB3 0.01 0.03 0.01 -0.04 3.06 3.07 2ncmA3 PHE 98 HD2 0.01 -0.00 -0.19 -0.04 7.28 7.05 2ncmA3 PHE 98 HE2 0.01 -0.05 -0.20 -0.04 7.38 7.10 2ncmA3 PHE 98 HZ 0.01 0.00 -0.40 -0.04 7.32 6.89 2ncmA3 GLN 99 H 0.11 0.14 0.08 -0.55 8.47 8.25 2ncmA3 GLN 99 HA 0.05 0.15 0.66 -0.75 4.36 4.47 2ncmA3 GLN 99 HB2 0.03 0.07 0.10 -0.04 2.15 2.32 2ncmA3 GLN 99 HB3 0.03 -0.05 0.05 -0.04 2.02 2.00 2ncmA3 GLN 99 HG2 0.05 -0.02 0.11 -0.04 2.40 2.50 2ncmA3 GLN 99 HG3 0.05 0.04 0.09 -0.04 2.39 2.53 2ncmA3 GLN 99 HE21 0.02 -0.09 0.04 -0.04 6.97 6.90 2ncmA3 GLN 99 HE22 0.02 0.04 0.03 -0.04 7.69 7.73