============================================================================= 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 5.768 -6.297 7.644 -99.200 -91.000 PHE 22 1.000 5.654 0.586 4.389 -99.200 -91.000 TRP 37 1.040 -0.992 -2.114 -1.591 -99.200 -91.000 TRP6 37 1.020 -0.064 -0.632 -0.003 -99.200 -91.000 PHE 38 1.000 -3.324 3.437 -7.685 -99.200 -91.000 TRP 56 1.040 -4.995 -7.448 -2.821 -99.200 -91.000 TRP6 56 1.020 -3.222 -7.801 -4.338 -99.200 -91.000 TYR 67 0.840 9.832 -9.800 -0.732 -99.200 -91.000 TYR 77 0.840 5.961 2.279 -1.822 -99.200 -91.000 PHE 98 1.000 17.129 5.181 6.785 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ncmA12 ARG 1 HA -0.00 0.02 0.22 -0.75 4.34 3.82 2ncmA12 ARG 1 HB2 -0.00 0.03 0.06 -0.04 1.90 1.95 2ncmA12 ARG 1 HB3 -0.00 -0.16 0.09 -0.04 1.80 1.68 2ncmA12 ARG 1 HG2 0.00 0.02 -0.20 -0.04 1.67 1.45 2ncmA12 ARG 1 HG3 -0.00 0.04 -0.00 -0.04 1.67 1.66 2ncmA12 ARG 1 HD2 0.00 -0.07 -0.01 -0.04 3.22 3.10 2ncmA12 ARG 1 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 2ncmA12 VAL 2 H 0.00 0.15 -0.01 -0.55 8.24 7.83 2ncmA12 VAL 2 HA 0.00 0.16 0.56 -0.75 4.13 4.10 2ncmA12 VAL 2 HB 0.00 -0.25 0.27 -0.04 2.12 2.10 2ncmA12 VAL 2 HG13 0.00 0.05 -0.06 -0.04 0.97 0.93 2ncmA12 VAL 2 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 2ncmA12 LEU 3 H -0.00 0.31 0.04 -0.55 8.37 8.18 2ncmA12 LEU 3 HA 0.00 0.19 0.79 -0.75 4.35 4.57 2ncmA12 LEU 3 HB2 -0.00 -0.07 -0.07 -0.04 1.64 1.46 2ncmA12 LEU 3 HB3 -0.00 0.05 -0.09 -0.04 1.64 1.55 2ncmA12 LEU 3 HG 0.00 0.12 0.08 -0.04 1.64 1.80 2ncmA12 LEU 3 HD13 0.00 -0.01 -0.17 -0.04 0.93 0.71 2ncmA12 LEU 3 HD23 0.00 0.02 -0.13 -0.04 0.89 0.73 2ncmA12 GLN 4 H -0.00 0.34 0.29 -0.55 8.47 8.55 2ncmA12 GLN 4 HA -0.01 0.15 0.68 -0.75 4.36 4.43 2ncmA12 GLN 4 HB2 0.00 -0.02 -0.39 -0.04 2.15 1.70 2ncmA12 GLN 4 HB3 0.00 -0.08 -0.09 -0.04 2.02 1.82 2ncmA12 GLN 4 HG2 -0.00 0.05 0.14 -0.04 2.40 2.54 2ncmA12 GLN 4 HG3 0.00 0.02 -0.09 -0.04 2.39 2.28 2ncmA12 GLN 4 HE21 0.00 0.06 -0.10 -0.04 6.97 6.88 2ncmA12 GLN 4 HE22 0.01 -0.01 -0.13 -0.04 7.69 7.51 2ncmA12 VAL 5 H -0.01 0.26 0.17 -0.55 8.24 8.11 2ncmA12 VAL 5 HA -0.02 0.33 0.82 -0.75 4.13 4.50 2ncmA12 VAL 5 HB -0.04 0.10 -0.24 -0.04 2.12 1.89 2ncmA12 VAL 5 HG13 -0.09 0.02 -0.15 -0.04 0.97 0.70 2ncmA12 VAL 5 HG23 -0.03 0.03 -0.30 -0.04 0.95 0.60 2ncmA12 ASP 6 H -0.01 0.56 0.18 -0.55 8.40 8.57 2ncmA12 ASP 6 HA 0.00 0.08 0.64 -0.75 4.63 4.60 2ncmA12 ASP 6 HB2 0.02 -0.06 -0.13 -0.04 2.71 2.50 2ncmA12 ASP 6 HB3 0.03 0.01 -0.10 -0.04 2.70 2.60 2ncmA12 ILE 7 H 0.04 0.18 0.11 -0.55 8.25 8.03 2ncmA12 ILE 7 HA 0.13 0.40 0.96 -0.75 4.18 4.91 2ncmA12 ILE 7 HB 0.10 0.10 -0.06 -0.04 1.89 2.00 2ncmA12 ILE 7 HG12 -0.04 0.05 -0.27 -0.04 1.49 1.19 2ncmA12 ILE 7 HG13 -0.03 -0.13 -0.24 -0.04 1.21 0.77 2ncmA12 ILE 7 HG23 0.36 0.02 -0.34 -0.04 0.93 0.94 2ncmA12 ILE 7 HD13 -0.04 -0.01 -0.49 -0.04 0.88 0.29 2ncmA12 VAL 8 H 0.15 0.52 0.24 -0.55 8.24 8.60 2ncmA12 VAL 8 HA 0.10 0.03 0.74 -0.75 4.13 4.26 2ncmA12 VAL 8 HB 0.09 -0.03 0.15 -0.04 2.12 2.29 2ncmA12 VAL 8 HG13 0.05 -0.00 -0.04 -0.04 0.97 0.93 2ncmA12 VAL 8 HG23 0.06 0.02 -0.12 -0.04 0.95 0.87 2ncmA12 PRO 9 HA 0.07 0.03 0.37 -0.51 4.44 4.40 2ncmA12 PRO 9 HB2 0.07 -0.05 -0.04 -0.04 2.28 2.22 2ncmA12 PRO 9 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 2ncmA12 PRO 9 HG2 0.20 -0.02 -0.32 -0.04 2.03 1.85 2ncmA12 PRO 9 HG3 -0.02 0.06 -0.00 -0.04 2.03 2.02 2ncmA12 PRO 9 HD2 0.09 0.13 0.20 -0.04 3.68 4.06 2ncmA12 PRO 9 HD3 -0.13 0.10 0.25 -0.04 3.65 3.84 2ncmA12 SER 10 H 0.07 0.08 0.16 -0.55 8.46 8.22 2ncmA12 SER 10 HA 0.07 0.24 0.60 -0.75 4.49 4.65 2ncmA12 SER 10 HB2 0.04 0.02 0.13 -0.04 3.95 4.10 2ncmA12 SER 10 HB3 0.05 -0.00 0.18 -0.04 3.93 4.12 2ncmA12 GLN 11 H 0.08 0.06 -0.08 -0.55 8.47 7.98 2ncmA12 GLN 11 HA 0.08 0.32 0.83 -0.75 4.36 4.84 2ncmA12 GLN 11 HB2 0.07 0.04 0.02 -0.04 2.15 2.23 2ncmA12 GLN 11 HB3 0.05 0.01 -0.04 -0.04 2.02 2.00 2ncmA12 GLN 11 HG2 0.05 -0.11 0.09 -0.04 2.40 2.39 2ncmA12 GLN 11 HG3 0.06 -0.00 0.15 -0.04 2.39 2.55 2ncmA12 GLN 11 HE21 0.03 -0.04 0.02 -0.04 6.97 6.94 2ncmA12 GLN 11 HE22 0.02 0.02 0.00 -0.04 7.69 7.69 2ncmA12 GLY 12 H 0.18 0.39 -0.07 -0.55 8.43 8.39 2ncmA12 GLY 12 HA2 0.10 0.11 0.82 -0.51 4.01 4.53 2ncmA12 GLY 12 HA3 0.30 0.06 0.27 -0.51 4.01 4.13 2ncmA12 GLU 13 H 0.10 0.20 0.11 -0.55 8.60 8.47 2ncmA12 GLU 13 HA 0.16 0.04 0.63 -0.75 4.29 4.36 2ncmA12 GLU 13 HB2 0.18 0.00 0.14 -0.04 2.09 2.36 2ncmA12 GLU 13 HB3 0.55 0.02 -0.06 -0.04 1.99 2.45 2ncmA12 GLU 13 HG2 0.32 -0.01 -0.06 -0.04 2.34 2.54 2ncmA12 GLU 13 HG3 0.15 -0.02 -0.12 -0.04 2.34 2.31 2ncmA12 ILE 14 H -0.28 0.42 0.17 -0.55 8.25 8.02 2ncmA12 ILE 14 HA -0.11 0.12 0.76 -0.75 4.18 4.19 2ncmA12 ILE 14 HB -0.15 0.09 -0.02 -0.04 1.89 1.77 2ncmA12 ILE 14 HG12 -0.13 0.06 -0.09 -0.04 1.49 1.29 2ncmA12 ILE 14 HG13 -0.07 0.18 -0.31 -0.04 1.21 0.97 2ncmA12 ILE 14 HG23 -0.13 0.04 -0.07 -0.04 0.93 0.72 2ncmA12 ILE 14 HD13 -0.00 -0.01 -0.34 -0.04 0.88 0.49 2ncmA12 SER 15 H -0.18 0.17 0.16 -0.55 8.46 8.06 2ncmA12 SER 15 HA -0.53 0.10 0.98 -0.75 4.49 4.29 2ncmA12 SER 15 HB2 0.00 0.12 0.05 -0.04 3.95 4.09 2ncmA12 SER 15 HB3 0.16 0.01 0.10 -0.04 3.93 4.16 2ncmA12 VAL 16 H -0.08 0.43 0.21 -0.55 8.24 8.25 2ncmA12 VAL 16 HA -0.06 0.11 0.33 -0.75 4.13 3.75 2ncmA12 VAL 16 HB -0.01 -0.03 0.12 -0.04 2.12 2.15 2ncmA12 VAL 16 HG13 -0.01 0.01 0.08 -0.04 0.97 1.01 2ncmA12 VAL 16 HG23 -0.03 0.02 -0.25 -0.04 0.95 0.65 2ncmA12 GLY 17 H -0.02 0.37 0.25 -0.55 8.43 8.48 2ncmA12 GLY 17 HA2 -0.00 -0.04 0.37 -0.51 4.01 3.83 2ncmA12 GLY 17 HA3 -0.01 0.13 0.65 -0.51 4.01 4.28 2ncmA12 GLU 18 H -0.04 0.34 -0.23 -0.55 8.60 8.12 2ncmA12 GLU 18 HA -0.01 0.08 0.84 -0.75 4.29 4.44 2ncmA12 GLU 18 HB2 -0.07 0.06 0.10 -0.04 2.09 2.14 2ncmA12 GLU 18 HB3 -0.04 -0.01 0.13 -0.04 1.99 2.03 2ncmA12 GLU 18 HG2 -0.03 0.05 -0.27 -0.04 2.34 2.05 2ncmA12 GLU 18 HG3 -0.03 -0.15 0.03 -0.04 2.34 2.14 2ncmA12 SER 19 H -0.01 0.03 0.18 -0.55 8.46 8.12 2ncmA12 SER 19 HA 0.01 0.69 0.97 -0.75 4.49 5.41 2ncmA12 SER 19 HB2 0.14 -0.07 0.01 -0.04 3.95 3.98 2ncmA12 SER 19 HB3 0.13 -0.09 0.06 -0.04 3.93 3.99 2ncmA12 LYS 20 H -0.06 0.34 0.17 -0.55 8.42 8.33 2ncmA12 LYS 20 HA -0.39 0.02 0.58 -0.75 4.32 3.77 2ncmA12 LYS 20 HB2 -0.33 0.02 -0.10 -0.04 1.87 1.42 2ncmA12 LYS 20 HB3 -0.20 0.08 -0.03 -0.04 1.79 1.60 2ncmA12 LYS 20 HG2 -0.06 0.05 -0.22 -0.04 1.46 1.19 2ncmA12 LYS 20 HG3 -0.06 0.09 0.12 -0.04 1.46 1.57 2ncmA12 LYS 20 HD2 0.13 -0.05 -0.09 -0.04 1.69 1.64 2ncmA12 LYS 20 HD3 0.29 0.03 -0.12 -0.04 1.68 1.84 2ncmA12 LYS 20 HE2 0.05 0.11 -0.17 -0.04 2.99 2.94 2ncmA12 LYS 20 HE3 -0.00 -0.02 -0.12 -0.04 2.99 2.81 2ncmA12 PHE 21 H -1.03 0.17 0.17 -0.55 8.34 7.10 2ncmA12 PHE 21 HA -0.30 0.53 1.14 -0.75 4.62 5.23 2ncmA12 PHE 21 HB2 -0.20 -0.03 -0.12 -0.04 3.15 2.76 2ncmA12 PHE 21 HB3 -0.19 -0.07 -0.10 -0.04 3.06 2.67 2ncmA12 PHE 21 HD2 -0.14 -0.02 -0.24 -0.04 7.28 6.85 2ncmA12 PHE 21 HE2 -0.08 -0.00 -0.06 -0.04 7.38 7.20 2ncmA12 PHE 21 HZ -0.07 0.00 -0.03 -0.04 7.32 7.18 2ncmA12 PHE 22 H 0.04 0.34 0.20 -0.55 8.34 8.37 2ncmA12 PHE 22 HA 0.06 0.31 0.95 -0.75 4.62 5.18 2ncmA12 PHE 22 HB2 -0.07 -0.08 0.07 -0.04 3.15 3.04 2ncmA12 PHE 22 HB3 0.15 0.04 -0.14 -0.04 3.06 3.07 2ncmA12 PHE 22 HD2 -0.18 0.10 -0.22 -0.04 7.28 6.93 2ncmA12 PHE 22 HE2 -0.17 -0.04 -0.19 -0.04 7.38 6.94 2ncmA12 PHE 22 HZ -0.11 0.04 -0.09 -0.04 7.32 7.13 2ncmA12 LEU 23 H 0.19 0.53 0.23 -0.55 8.37 8.78 2ncmA12 LEU 23 HA 0.16 0.01 0.54 -0.75 4.35 4.31 2ncmA12 LEU 23 HB2 0.14 0.06 0.15 -0.04 1.64 1.95 2ncmA12 LEU 23 HB3 0.11 -0.06 0.17 -0.04 1.64 1.82 2ncmA12 LEU 23 HG 0.06 -0.01 -0.05 -0.04 1.64 1.61 2ncmA12 LEU 23 HD13 0.06 -0.02 -0.20 -0.04 0.93 0.73 2ncmA12 LEU 23 HD23 0.03 0.00 -0.07 -0.04 0.89 0.82 2ncmA12 CYS 24 H 0.21 0.32 0.20 -0.55 8.50 8.69 2ncmA12 CYS 24 HA 0.07 0.22 0.92 -0.75 4.58 5.04 2ncmA12 CYS 24 HB2 0.16 0.00 0.12 -0.04 2.97 3.21 2ncmA12 CYS 24 HB3 0.03 -0.06 0.38 -0.04 2.97 3.28 2ncmA12 GLN 25 H 0.04 0.57 0.26 -0.55 8.47 8.80 2ncmA12 GLN 25 HA 0.03 0.06 0.72 -0.75 4.36 4.42 2ncmA12 GLN 25 HB2 0.03 0.03 0.01 -0.04 2.15 2.18 2ncmA12 GLN 25 HB3 0.03 -0.00 0.05 -0.04 2.02 2.06 2ncmA12 GLN 25 HG2 0.04 -0.03 -0.07 -0.04 2.40 2.30 2ncmA12 GLN 25 HG3 0.05 -0.04 -0.19 -0.04 2.39 2.17 2ncmA12 GLN 25 HE21 0.06 -0.03 -0.06 -0.04 6.97 6.89 2ncmA12 GLN 25 HE22 0.04 -0.01 -0.04 -0.04 7.69 7.64 2ncmA12 VAL 26 H 0.02 0.14 0.12 -0.55 8.24 7.97 2ncmA12 VAL 26 HA 0.00 0.23 0.75 -0.75 4.13 4.36 2ncmA12 VAL 26 HB 0.01 0.07 0.10 -0.04 2.12 2.25 2ncmA12 VAL 26 HG13 -0.00 0.07 -0.18 -0.04 0.97 0.81 2ncmA12 VAL 26 HG23 0.02 -0.02 -0.18 -0.04 0.95 0.73 2ncmA12 ALA 27 H 0.00 0.35 0.12 -0.55 8.40 8.32 2ncmA12 ALA 27 HA 0.01 0.20 0.75 -0.75 4.34 4.55 2ncmA12 ALA 27 HB3 0.01 0.01 -0.12 -0.04 1.41 1.26 2ncmA12 GLY 28 H 0.01 0.21 0.05 -0.55 8.43 8.15 2ncmA12 GLY 28 HA2 0.00 0.05 0.20 -0.51 4.01 3.76 2ncmA12 GLY 28 HA3 0.00 0.08 0.51 -0.51 4.01 4.09 2ncmA12 ASP 29 H 0.01 0.38 -0.09 -0.55 8.40 8.15 2ncmA12 ASP 29 HA 0.01 0.09 0.45 -0.75 4.63 4.42 2ncmA12 ASP 29 HB2 0.01 0.15 -0.08 -0.04 2.71 2.75 2ncmA12 ASP 29 HB3 0.00 -0.18 0.10 -0.04 2.70 2.59 2ncmA12 ALA 30 H 0.00 0.03 0.18 -0.55 8.40 8.07 2ncmA12 ALA 30 HA 0.00 -0.03 0.37 -0.75 4.34 3.94 2ncmA12 ALA 30 HB3 0.01 0.07 0.11 -0.04 1.41 1.56 2ncmA12 LYS 31 H 0.01 -0.17 0.25 -0.55 8.42 7.94 2ncmA12 LYS 31 HA 0.01 0.29 0.76 -0.75 4.32 4.62 2ncmA12 LYS 31 HB2 0.00 0.06 -0.04 -0.04 1.87 1.86 2ncmA12 LYS 31 HB3 0.00 0.12 0.00 -0.04 1.79 1.87 2ncmA12 LYS 31 HG2 0.00 -0.29 0.17 -0.04 1.46 1.30 2ncmA12 LYS 31 HG3 0.00 0.08 0.00 -0.04 1.46 1.50 2ncmA12 LYS 31 HD2 0.00 0.18 -0.27 -0.04 1.69 1.57 2ncmA12 LYS 31 HD3 0.00 -0.23 -0.13 -0.04 1.68 1.28 2ncmA12 LYS 31 HE2 0.00 -0.10 0.04 -0.04 2.99 2.89 2ncmA12 LYS 31 HE3 0.00 0.06 -0.01 -0.04 2.99 3.01 2ncmA12 ASP 32 H 0.00 -0.15 0.25 -0.55 8.40 7.95 2ncmA12 ASP 32 HA 0.00 0.15 0.42 -0.75 4.63 4.45 2ncmA12 ASP 32 HB2 0.00 -0.17 0.11 -0.04 2.71 2.61 2ncmA12 ASP 32 HB3 0.01 -0.02 -0.14 -0.04 2.70 2.50 2ncmA12 LYS 33 H 0.01 -0.27 -0.10 -0.55 8.42 7.51 2ncmA12 LYS 33 HA 0.02 0.01 0.21 -0.75 4.32 3.80 2ncmA12 LYS 33 HB2 0.02 0.08 -0.14 -0.04 1.87 1.79 2ncmA12 LYS 33 HB3 0.03 0.02 -0.00 -0.04 1.79 1.79 2ncmA12 LYS 33 HG2 0.01 -0.01 -0.08 -0.04 1.46 1.34 2ncmA12 LYS 33 HG3 0.01 -0.22 -0.04 -0.04 1.46 1.17 2ncmA12 LYS 33 HD2 0.01 -0.01 -0.25 -0.04 1.69 1.40 2ncmA12 LYS 33 HD3 0.01 0.11 -0.13 -0.04 1.68 1.63 2ncmA12 LYS 33 HE2 0.02 -0.01 -0.11 -0.04 2.99 2.85 2ncmA12 LYS 33 HE3 0.01 -0.04 -0.07 -0.04 2.99 2.85 2ncmA12 ASP 34 H 0.02 0.19 0.16 -0.55 8.40 8.22 2ncmA12 ASP 34 HA 0.03 0.20 0.96 -0.75 4.63 5.06 2ncmA12 ASP 34 HB2 0.02 -0.13 0.16 -0.04 2.71 2.72 2ncmA12 ASP 34 HB3 0.02 0.06 0.04 -0.04 2.70 2.78 2ncmA12 ILE 35 H 0.14 0.20 0.15 -0.55 8.25 8.19 2ncmA12 ILE 35 HA 0.05 0.11 0.40 -0.75 4.18 3.99 2ncmA12 ILE 35 HB 0.50 -0.02 -0.01 -0.04 1.89 2.32 2ncmA12 ILE 35 HG12 0.11 -0.04 -0.04 -0.04 1.49 1.48 2ncmA12 ILE 35 HG13 0.15 0.01 -0.26 -0.04 1.21 1.07 2ncmA12 ILE 35 HG23 0.03 -0.04 -0.15 -0.04 0.93 0.73 2ncmA12 ILE 35 HD13 -0.03 -0.02 -0.10 -0.04 0.88 0.69 2ncmA12 SER 36 H -0.06 0.15 0.29 -0.55 8.46 8.30 2ncmA12 SER 36 HA 0.17 0.14 0.66 -0.75 4.49 4.70 2ncmA12 SER 36 HB2 0.21 -0.09 0.06 -0.04 3.95 4.08 2ncmA12 SER 36 HB3 -0.12 -0.09 0.03 -0.04 3.93 3.70 2ncmA12 TRP 37 H -0.05 0.22 0.08 -0.55 7.97 7.67 2ncmA12 TRP 37 HA 0.04 0.40 0.94 -0.75 4.62 5.24 2ncmA12 TRP 37 HB2 -0.06 -0.00 0.03 -0.04 3.23 3.16 2ncmA12 TRP 37 HB3 -0.03 -0.03 -0.01 -0.04 3.23 3.12 2ncmA12 TRP 37 HD1 -0.33 -0.03 -0.28 -0.04 7.22 6.54 2ncmA12 TRP 37 HE1 -0.30 -0.01 -0.37 -0.04 10.20 9.48 2ncmA12 TRP 37 HE3 0.07 -0.02 0.01 -0.04 7.59 7.61 2ncmA12 TRP 37 HZ2 -0.04 0.15 0.08 -0.04 7.44 7.59 2ncmA12 TRP 37 HZ3 -0.04 -0.07 -0.21 -0.04 7.13 6.77 2ncmA12 TRP 37 HH2 0.03 -0.03 -0.18 -0.04 7.19 6.97 2ncmA12 PHE 38 H 0.39 0.36 -0.05 -0.55 8.34 8.49 2ncmA12 PHE 38 HA 0.14 0.18 0.41 -0.75 4.62 4.60 2ncmA12 PHE 38 HB2 0.05 0.00 0.04 -0.04 3.15 3.19 2ncmA12 PHE 38 HB3 0.04 0.04 -0.12 -0.04 3.06 2.98 2ncmA12 PHE 38 HD2 0.02 -0.09 -0.15 -0.04 7.28 7.03 2ncmA12 PHE 38 HE2 0.02 0.02 -0.08 -0.04 7.38 7.30 2ncmA12 PHE 38 HZ 0.03 0.05 -0.08 -0.04 7.32 7.29 2ncmA12 SER 39 H 0.14 0.48 0.03 -0.55 8.46 8.56 2ncmA12 SER 39 HA -0.16 0.06 0.35 -0.75 4.49 3.98 2ncmA12 SER 39 HB2 -0.21 0.00 -0.05 -0.04 3.95 3.65 2ncmA12 SER 39 HB3 -0.01 0.02 0.04 -0.04 3.93 3.95 2ncmA12 PRO 40 HA -0.10 0.36 0.35 -0.51 4.44 4.54 2ncmA12 PRO 40 HB2 -0.13 0.02 0.08 -0.04 2.28 2.21 2ncmA12 PRO 40 HB3 -0.15 -0.18 0.07 -0.04 2.02 1.72 2ncmA12 PRO 40 HG2 -0.34 0.03 -0.04 -0.04 2.03 1.64 2ncmA12 PRO 40 HG3 -0.42 0.12 -0.12 -0.04 2.03 1.57 2ncmA12 PRO 40 HD2 -1.22 0.04 0.10 -0.04 3.68 2.57 2ncmA12 PRO 40 HD3 -0.78 0.13 -0.50 -0.04 3.65 2.46 2ncmA12 ASN 41 H -0.10 0.18 -0.14 -0.55 8.53 7.92 2ncmA12 ASN 41 HA -0.02 0.22 0.85 -0.75 4.76 5.07 2ncmA12 ASN 41 HB2 -0.04 -0.02 -0.00 -0.04 2.88 2.78 2ncmA12 ASN 41 HB3 -0.03 0.01 0.13 -0.04 2.79 2.86 2ncmA12 ASN 41 HD21 -0.00 0.03 0.02 -0.04 7.03 7.03 2ncmA12 ASN 41 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.68 2ncmA12 GLY 42 H -0.02 0.35 -0.62 -0.55 8.43 7.59 2ncmA12 GLY 42 HA2 0.01 0.19 0.83 -0.51 4.01 4.53 2ncmA12 GLY 42 HA3 -0.00 -0.04 0.16 -0.51 4.01 3.61 2ncmA12 GLU 43 H 0.08 0.29 -0.05 -0.55 8.60 8.38 2ncmA12 GLU 43 HA 0.34 0.04 0.26 -0.75 4.29 4.17 2ncmA12 GLU 43 HB2 0.11 0.26 0.12 -0.04 2.09 2.54 2ncmA12 GLU 43 HB3 0.24 -0.12 0.13 -0.04 1.99 2.20 2ncmA12 GLU 43 HG2 0.08 0.00 -0.12 -0.04 2.34 2.27 2ncmA12 GLU 43 HG3 0.07 -0.11 -0.69 -0.04 2.34 1.56 2ncmA12 LYS 44 H 0.27 0.07 0.11 -0.55 8.42 8.32 2ncmA12 LYS 44 HA -0.42 0.24 0.50 -0.75 4.32 3.89 2ncmA12 LYS 44 HB2 -0.49 -0.07 0.11 -0.04 1.87 1.38 2ncmA12 LYS 44 HB3 -0.10 -0.00 0.10 -0.04 1.79 1.75 2ncmA12 LYS 44 HG2 -0.13 0.14 -0.06 -0.04 1.46 1.38 2ncmA12 LYS 44 HG3 -0.60 -0.09 0.02 -0.04 1.46 0.75 2ncmA12 LYS 44 HD2 -0.30 -0.03 -0.01 -0.04 1.69 1.30 2ncmA12 LYS 44 HD3 -0.07 0.00 -0.01 -0.04 1.68 1.56 2ncmA12 LYS 44 HE2 -0.09 -0.24 0.11 -0.04 2.99 2.73 2ncmA12 LYS 44 HE3 0.00 0.06 0.02 -0.04 2.99 3.03 2ncmA12 LEU 45 H -0.00 0.39 0.42 -0.55 8.37 8.63 2ncmA12 LEU 45 HA 0.02 0.11 0.76 -0.75 4.35 4.50 2ncmA12 LEU 45 HB2 0.02 0.03 0.10 -0.04 1.64 1.75 2ncmA12 LEU 45 HB3 0.04 -0.01 0.08 -0.04 1.64 1.72 2ncmA12 LEU 45 HG 0.12 0.02 0.10 -0.04 1.64 1.83 2ncmA12 LEU 45 HD13 0.01 0.04 -0.07 -0.04 0.93 0.87 2ncmA12 LEU 45 HD23 0.11 -0.02 -0.06 -0.04 0.89 0.88 2ncmA12 SER 46 H 0.03 0.06 0.19 -0.55 8.46 8.19 2ncmA12 SER 46 HA 0.07 0.18 0.55 -0.75 4.49 4.55 2ncmA12 SER 46 HB2 0.03 -0.18 0.11 -0.04 3.95 3.86 2ncmA12 SER 46 HB3 0.04 0.04 0.16 -0.04 3.93 4.13 2ncmA12 PRO 47 HA 0.06 -0.02 0.69 -0.51 4.44 4.65 2ncmA12 PRO 47 HB2 0.17 0.06 0.03 -0.04 2.28 2.49 2ncmA12 PRO 47 HB3 0.39 0.10 0.13 -0.04 2.02 2.60 2ncmA12 PRO 47 HG2 0.13 0.05 0.09 -0.04 2.03 2.26 2ncmA12 PRO 47 HG3 0.30 0.08 0.08 -0.04 2.03 2.46 2ncmA12 PRO 47 HD2 0.08 0.01 0.23 -0.04 3.68 3.95 2ncmA12 PRO 47 HD3 0.10 0.16 0.27 -0.04 3.65 4.14 2ncmA12 ASN 48 H 0.05 0.07 -0.01 -0.55 8.53 8.09 2ncmA12 ASN 48 HA 0.03 0.28 0.77 -0.75 4.76 5.09 2ncmA12 ASN 48 HB2 0.04 0.02 0.15 -0.04 2.88 3.04 2ncmA12 ASN 48 HB3 0.05 0.03 -0.07 -0.04 2.79 2.76 2ncmA12 ASN 48 HD21 0.05 0.03 -0.04 -0.04 7.03 7.03 2ncmA12 ASN 48 HD22 0.03 0.00 -0.00 -0.04 7.74 7.73 2ncmA12 GLN 49 H 0.02 0.10 -0.22 -0.55 8.47 7.82 2ncmA12 GLN 49 HA 0.02 0.09 0.48 -0.75 4.36 4.20 2ncmA12 GLN 49 HB2 0.01 0.03 -0.00 -0.04 2.15 2.15 2ncmA12 GLN 49 HB3 0.02 -0.03 0.12 -0.04 2.02 2.09 2ncmA12 GLN 49 HG2 0.02 -0.19 0.16 -0.04 2.40 2.34 2ncmA12 GLN 49 HG3 0.00 0.13 0.07 -0.04 2.39 2.55 2ncmA12 GLN 49 HE21 -0.02 0.32 0.06 -0.04 6.97 7.29 2ncmA12 GLN 49 HE22 -0.00 -0.06 0.00 -0.04 7.69 7.59 2ncmA12 GLN 50 H -0.00 0.18 -0.05 -0.55 8.47 8.04 2ncmA12 GLN 50 HA 0.02 0.25 0.67 -0.75 4.36 4.54 2ncmA12 GLN 50 HB2 -0.00 -0.04 0.04 -0.04 2.15 2.10 2ncmA12 GLN 50 HB3 0.01 -0.06 0.15 -0.04 2.02 2.08 2ncmA12 GLN 50 HG2 0.01 -0.14 -0.52 -0.04 2.40 1.71 2ncmA12 GLN 50 HG3 0.01 0.01 -0.08 -0.04 2.39 2.29 2ncmA12 GLN 50 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.87 2ncmA12 GLN 50 HE22 0.01 0.01 -0.01 -0.04 7.69 7.65 2ncmA12 ARG 51 H 0.02 0.15 0.08 -0.55 8.46 8.15 2ncmA12 ARG 51 HA 0.12 0.08 0.29 -0.75 4.34 4.08 2ncmA12 ARG 51 HB2 0.00 0.07 -0.04 -0.04 1.90 1.89 2ncmA12 ARG 51 HB3 0.07 -0.18 0.01 -0.04 1.80 1.66 2ncmA12 ARG 51 HG2 0.08 -0.06 0.07 -0.04 1.67 1.73 2ncmA12 ARG 51 HG3 0.05 -0.02 0.09 -0.04 1.67 1.75 2ncmA12 ARG 51 HD2 0.03 0.34 0.05 -0.04 3.22 3.59 2ncmA12 ARG 51 HD3 0.03 -0.02 0.04 -0.04 3.22 3.23 2ncmA12 ILE 52 H -0.07 -0.06 -0.62 -0.55 8.25 6.95 2ncmA12 ILE 52 HA -0.32 0.20 0.82 -0.75 4.18 4.13 2ncmA12 ILE 52 HB -0.07 -0.07 0.09 -0.04 1.89 1.80 2ncmA12 ILE 52 HG12 -0.09 0.04 -0.07 -0.04 1.49 1.32 2ncmA12 ILE 52 HG13 -0.04 -0.15 -0.07 -0.04 1.21 0.91 2ncmA12 ILE 52 HG23 -0.20 0.06 -0.13 -0.04 0.93 0.62 2ncmA12 ILE 52 HD13 0.10 0.00 -0.05 -0.04 0.88 0.89 2ncmA12 SER 53 H -0.50 0.26 0.18 -0.55 8.46 7.86 2ncmA12 SER 53 HA -0.12 0.35 0.99 -0.75 4.49 4.95 2ncmA12 SER 53 HB2 -0.10 -0.02 -0.02 -0.04 3.95 3.77 2ncmA12 SER 53 HB3 -0.17 -0.13 0.15 -0.04 3.93 3.74 2ncmA12 VAL 54 H -0.14 0.19 0.28 -0.55 8.24 8.01 2ncmA12 VAL 54 HA -0.51 0.08 0.79 -0.75 4.13 3.74 2ncmA12 VAL 54 HB -0.27 -0.03 0.01 -0.04 2.12 1.79 2ncmA12 VAL 54 HG13 -0.96 -0.00 -0.16 -0.04 0.97 -0.19 2ncmA12 VAL 54 HG23 -0.30 0.03 -0.09 -0.04 0.95 0.55 2ncmA12 VAL 55 H -0.57 0.46 0.29 -0.55 8.24 7.87 2ncmA12 VAL 55 HA 0.00 0.14 0.78 -0.75 4.13 4.29 2ncmA12 VAL 55 HB -0.08 0.09 -0.17 -0.04 2.12 1.92 2ncmA12 VAL 55 HG13 -0.15 0.03 0.04 -0.04 0.97 0.85 2ncmA12 VAL 55 HG23 0.04 -0.02 -0.11 -0.04 0.95 0.82 2ncmA12 TRP 56 H 0.49 0.22 0.10 -0.55 7.97 8.24 2ncmA12 TRP 56 HA 0.08 0.12 1.02 -0.75 4.62 5.08 2ncmA12 TRP 56 HB2 0.04 -0.03 0.16 -0.04 3.23 3.36 2ncmA12 TRP 56 HB3 0.04 0.15 -0.01 -0.04 3.23 3.37 2ncmA12 TRP 56 HD1 0.06 0.05 -0.15 -0.04 7.22 7.14 2ncmA12 TRP 56 HE1 0.08 0.05 -0.24 -0.04 10.20 10.05 2ncmA12 TRP 56 HE3 0.03 -0.02 -0.01 -0.04 7.59 7.55 2ncmA12 TRP 56 HZ2 0.11 0.01 -0.13 -0.04 7.44 7.40 2ncmA12 TRP 56 HZ3 0.02 0.06 -0.10 -0.04 7.13 7.08 2ncmA12 TRP 56 HH2 0.04 -0.00 -0.08 -0.04 7.19 7.11 2ncmA12 ASN 57 H 0.09 0.25 0.22 -0.55 8.53 8.54 2ncmA12 ASN 57 HA 0.08 0.13 0.75 -0.75 4.76 4.97 2ncmA12 ASN 57 HB2 0.03 -0.10 0.13 -0.04 2.88 2.90 2ncmA12 ASN 57 HB3 0.02 -0.00 0.02 -0.04 2.79 2.79 2ncmA12 ASN 57 HD21 -0.02 -0.03 -0.06 -0.04 7.03 6.87 2ncmA12 ASN 57 HD22 -0.07 0.01 -0.08 -0.04 7.74 7.57 2ncmA12 ASP 58 H 0.06 0.03 0.15 -0.55 8.40 8.09 2ncmA12 ASP 58 HA 0.05 0.15 0.49 -0.75 4.63 4.57 2ncmA12 ASP 58 HB2 0.05 -0.10 0.18 -0.04 2.71 2.80 2ncmA12 ASP 58 HB3 0.04 -0.08 0.22 -0.04 2.70 2.85 2ncmA12 ASP 59 H 0.05 0.10 0.16 -0.55 8.40 8.16 2ncmA12 ASP 59 HA 0.05 0.14 0.39 -0.75 4.63 4.46 2ncmA12 ASP 59 HB2 0.03 -0.06 0.17 -0.04 2.71 2.81 2ncmA12 ASP 59 HB3 0.03 0.04 -0.02 -0.04 2.70 2.71 2ncmA12 ASP 60 H 0.06 -0.13 -0.21 -0.55 8.40 7.58 2ncmA12 ASP 60 HA 0.10 0.29 0.72 -0.75 4.63 4.99 2ncmA12 ASP 60 HB2 0.04 -0.08 -0.08 -0.04 2.71 2.55 2ncmA12 ASP 60 HB3 0.04 -0.02 0.04 -0.04 2.70 2.72 2ncmA12 SER 61 H 0.08 -0.08 -0.17 -0.55 8.46 7.75 2ncmA12 SER 61 HA 0.05 0.48 0.97 -0.75 4.49 5.24 2ncmA12 SER 61 HB2 0.05 0.10 0.06 -0.04 3.95 4.11 2ncmA12 SER 61 HB3 0.05 -0.09 0.09 -0.04 3.93 3.94 2ncmA12 SER 62 H 0.07 0.57 0.33 -0.55 8.46 8.88 2ncmA12 SER 62 HA -0.05 -0.01 0.95 -0.75 4.49 4.63 2ncmA12 SER 62 HB2 -0.00 -0.04 -0.05 -0.04 3.95 3.83 2ncmA12 SER 62 HB3 -0.78 0.15 -0.00 -0.04 3.93 3.25 2ncmA12 THR 63 H -0.11 0.38 0.31 -0.55 8.28 8.31 2ncmA12 THR 63 HA 0.17 0.35 1.13 -0.75 4.39 5.28 2ncmA12 THR 63 HB -0.14 0.00 0.02 -0.04 4.32 4.16 2ncmA12 THR 63 HG23 -0.02 -0.03 -0.29 -0.04 1.22 0.83 2ncmA12 LEU 64 H -0.27 0.50 0.31 -0.55 8.37 8.37 2ncmA12 LEU 64 HA -0.89 0.10 0.76 -0.75 4.35 3.57 2ncmA12 LEU 64 HB2 -3.31 0.03 0.02 -0.04 1.64 -1.67 2ncmA12 LEU 64 HB3 -1.11 -0.03 0.19 -0.04 1.64 0.64 2ncmA12 LEU 64 HG -0.64 0.05 -0.48 -0.04 1.64 0.54 2ncmA12 LEU 64 HD13 -0.70 0.00 -0.15 -0.04 0.93 0.04 2ncmA12 LEU 64 HD23 -1.07 -0.01 -0.10 -0.04 0.89 -0.33 2ncmA12 THR 65 H -0.41 0.48 0.19 -0.55 8.28 7.98 2ncmA12 THR 65 HA -0.15 0.12 0.86 -0.75 4.39 4.47 2ncmA12 THR 65 HB -0.47 -0.05 0.07 -0.04 4.32 3.82 2ncmA12 THR 65 HG23 0.05 -0.04 -0.07 -0.04 1.22 1.12 2ncmA12 ILE 66 H -0.18 0.28 0.07 -0.55 8.25 7.87 2ncmA12 ILE 66 HA -0.31 0.07 0.68 -0.75 4.18 3.86 2ncmA12 ILE 66 HB -0.10 0.11 0.18 -0.04 1.89 2.04 2ncmA12 ILE 66 HG12 -0.25 -0.03 -0.18 -0.04 1.49 0.99 2ncmA12 ILE 66 HG13 -0.30 -0.01 -0.69 -0.04 1.21 0.18 2ncmA12 ILE 66 HG23 -0.04 -0.02 -0.19 -0.04 0.93 0.63 2ncmA12 ILE 66 HD13 -0.49 -0.01 -0.13 -0.04 0.88 0.22 2ncmA12 TYR 67 H -0.55 0.50 -0.03 -0.55 8.29 7.65 2ncmA12 TYR 67 HA -0.03 -0.01 0.38 -0.75 4.56 4.14 2ncmA12 TYR 67 HB2 -0.02 -0.08 0.21 -0.04 3.06 3.13 2ncmA12 TYR 67 HB3 -0.02 0.01 0.11 -0.04 2.98 3.04 2ncmA12 TYR 67 HD2 -0.02 -0.07 0.01 -0.04 7.15 7.03 2ncmA12 TYR 67 HE2 -0.03 0.00 -0.03 -0.04 6.85 6.75 2ncmA12 ASN 68 H 0.15 0.08 0.02 -0.55 8.53 8.23 2ncmA12 ASN 68 HA 0.03 0.06 0.25 -0.75 4.76 4.35 2ncmA12 ASN 68 HB2 0.05 -0.02 0.14 -0.04 2.88 3.01 2ncmA12 ASN 68 HB3 0.03 -0.04 0.13 -0.04 2.79 2.87 2ncmA12 ASN 68 HD21 0.01 0.14 -0.15 -0.04 7.03 6.98 2ncmA12 ASN 68 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71 2ncmA12 ALA 69 H -0.00 0.38 0.27 -0.55 8.40 8.50 2ncmA12 ALA 69 HA -0.01 0.01 0.36 -0.75 4.34 3.95 2ncmA12 ALA 69 HB3 -0.05 0.04 0.04 -0.04 1.41 1.40 2ncmA12 ASN 70 H -0.00 0.23 0.15 -0.55 8.53 8.36 2ncmA12 ASN 70 HA -0.01 0.16 0.74 -0.75 4.76 4.89 2ncmA12 ASN 70 HB2 0.00 -0.07 0.04 -0.04 2.88 2.81 2ncmA12 ASN 70 HB3 0.00 -0.04 0.09 -0.04 2.79 2.80 2ncmA12 ASN 70 HD21 0.01 0.03 -0.10 -0.04 7.03 6.92 2ncmA12 ASN 70 HD22 0.00 -0.06 0.01 -0.04 7.74 7.65 2ncmA12 ILE 71 H -0.00 0.19 0.09 -0.55 8.25 7.98 2ncmA12 ILE 71 HA -0.00 0.16 0.34 -0.75 4.18 3.92 2ncmA12 ILE 71 HB 0.01 0.10 0.10 -0.04 1.89 2.06 2ncmA12 ILE 71 HG12 0.01 -0.09 0.10 -0.04 1.49 1.47 2ncmA12 ILE 71 HG13 0.00 0.05 -0.10 -0.04 1.21 1.13 2ncmA12 ILE 71 HG23 0.02 0.04 0.02 -0.04 0.93 0.97 2ncmA12 ILE 71 HD13 0.01 0.02 0.01 -0.04 0.88 0.88 2ncmA12 ASP 72 H 0.00 -0.06 -0.49 -0.55 8.40 7.30 2ncmA12 ASP 72 HA -0.01 0.15 0.44 -0.75 4.63 4.46 2ncmA12 ASP 72 HB2 0.00 -0.07 0.00 -0.04 2.71 2.60 2ncmA12 ASP 72 HB3 -0.01 0.07 -0.04 -0.04 2.70 2.68 2ncmA12 ASP 73 H 0.01 0.05 -0.16 -0.55 8.40 7.75 2ncmA12 ASP 73 HA -0.00 0.04 0.34 -0.75 4.63 4.26 2ncmA12 ASP 73 HB2 0.04 -0.05 0.13 -0.04 2.71 2.80 2ncmA12 ASP 73 HB3 0.17 0.05 -0.05 -0.04 2.70 2.83 2ncmA12 ALA 74 H 0.01 0.19 -0.34 -0.55 8.40 7.71 2ncmA12 ALA 74 HA 0.06 0.08 0.24 -0.75 4.34 3.96 2ncmA12 ALA 74 HB3 0.01 -0.09 0.16 -0.04 1.41 1.45 2ncmA12 GLY 75 H 0.04 0.28 0.51 -0.55 8.43 8.72 2ncmA12 GLY 75 HA2 -0.03 -0.00 0.47 -0.51 4.01 3.93 2ncmA12 GLY 75 HA3 -0.11 0.01 0.39 -0.51 4.01 3.79 2ncmA12 ILE 76 H -0.06 0.13 0.18 -0.55 8.25 7.95 2ncmA12 ILE 76 HA 0.02 0.21 0.68 -0.75 4.18 4.33 2ncmA12 ILE 76 HB -0.02 0.01 0.21 -0.04 1.89 2.05 2ncmA12 ILE 76 HG12 0.01 -0.05 -0.05 -0.04 1.49 1.36 2ncmA12 ILE 76 HG13 -0.01 -0.04 0.07 -0.04 1.21 1.19 2ncmA12 ILE 76 HG23 0.01 0.01 -0.13 -0.04 0.93 0.78 2ncmA12 ILE 76 HD13 -0.00 0.01 -0.00 -0.04 0.88 0.84 2ncmA12 TYR 77 H 0.20 0.44 0.43 -0.55 8.29 8.81 2ncmA12 TYR 77 HA 0.08 0.08 0.50 -0.75 4.56 4.46 2ncmA12 TYR 77 HB2 -0.03 0.01 0.11 -0.04 3.06 3.12 2ncmA12 TYR 77 HB3 0.31 -0.03 0.04 -0.04 2.98 3.26 2ncmA12 TYR 77 HD2 -0.09 0.06 0.07 -0.04 7.15 7.14 2ncmA12 TYR 77 HE2 -0.10 -0.01 -0.01 -0.04 6.85 6.69 2ncmA12 LYS 78 H 0.44 0.17 0.12 -0.55 8.42 8.60 2ncmA12 LYS 78 HA 0.06 0.29 0.97 -0.75 4.32 4.89 2ncmA12 LYS 78 HB2 0.17 0.26 0.00 -0.04 1.87 2.25 2ncmA12 LYS 78 HB3 0.28 -0.23 -0.04 -0.04 1.79 1.76 2ncmA12 LYS 78 HG2 -0.02 -0.07 0.16 -0.04 1.46 1.50 2ncmA12 LYS 78 HG3 0.01 0.08 0.12 -0.04 1.46 1.62 2ncmA12 LYS 78 HD2 -0.21 -0.09 -0.06 -0.04 1.69 1.28 2ncmA12 LYS 78 HD3 -0.11 -0.04 -0.03 -0.04 1.68 1.46 2ncmA12 LYS 78 HE2 -0.01 0.08 -0.05 -0.04 2.99 2.96 2ncmA12 LYS 78 HE3 -0.00 0.02 -0.06 -0.04 2.99 2.90 2ncmA12 CYS 79 H -0.11 0.45 0.16 -0.55 8.50 8.45 2ncmA12 CYS 79 HA -0.63 0.39 0.91 -0.75 4.58 4.49 2ncmA12 CYS 79 HB2 -0.95 -0.03 -0.30 -0.04 2.97 1.65 2ncmA12 CYS 79 HB3 -0.39 -0.07 -0.03 -0.04 2.97 2.44 2ncmA12 VAL 80 H -0.09 0.36 0.13 -0.55 8.24 8.09 2ncmA12 VAL 80 HA -0.04 0.26 1.00 -0.75 4.13 4.60 2ncmA12 VAL 80 HB 0.23 -0.00 -0.08 -0.04 2.12 2.23 2ncmA12 VAL 80 HG13 0.01 0.01 -0.33 -0.04 0.97 0.62 2ncmA12 VAL 80 HG23 0.05 -0.01 -0.26 -0.04 0.95 0.69 2ncmA12 VAL 81 H -0.01 0.56 0.18 -0.55 8.24 8.41 2ncmA12 VAL 81 HA 0.03 0.45 0.64 -0.75 4.13 4.49 2ncmA12 VAL 81 HB -0.02 0.05 -0.03 -0.04 2.12 2.08 2ncmA12 VAL 81 HG13 0.00 -0.04 -0.14 -0.04 0.97 0.76 2ncmA12 VAL 81 HG23 0.03 0.00 -0.31 -0.04 0.95 0.63 2ncmA12 THR 82 H 0.03 0.34 0.18 -0.55 8.28 8.28 2ncmA12 THR 82 HA 0.01 0.16 0.87 -0.75 4.39 4.68 2ncmA12 THR 82 HB 0.02 0.01 -0.06 -0.04 4.32 4.26 2ncmA12 THR 82 HG23 0.02 0.04 -0.13 -0.04 1.22 1.10 2ncmA12 ALA 83 H 0.01 0.26 -0.18 -0.55 8.40 7.93 2ncmA12 ALA 83 HA 0.01 -0.01 0.76 -0.75 4.34 4.35 2ncmA12 ALA 83 HB3 0.00 -0.06 0.18 -0.04 1.41 1.49 2ncmA12 GLU 84 H 0.00 0.02 0.23 -0.55 8.60 8.31 2ncmA12 GLU 84 HA 0.00 0.21 0.44 -0.75 4.29 4.19 2ncmA12 GLU 84 HB2 0.00 -0.11 0.21 -0.04 2.09 2.15 2ncmA12 GLU 84 HB3 0.00 -0.01 0.12 -0.04 1.99 2.05 2ncmA12 GLU 84 HG2 -0.00 0.02 -0.00 -0.04 2.34 2.32 2ncmA12 GLU 84 HG3 -0.00 0.07 0.03 -0.04 2.34 2.40 2ncmA12 ASP 85 H 0.00 -0.03 0.01 -0.55 8.40 7.84 2ncmA12 ASP 85 HA 0.00 0.18 0.48 -0.75 4.63 4.53 2ncmA12 ASP 85 HB2 -0.00 0.09 0.06 -0.04 2.71 2.81 2ncmA12 ASP 85 HB3 0.00 0.02 0.10 -0.04 2.70 2.78 2ncmA12 GLY 86 H 0.00 -0.14 -0.45 -0.55 8.43 7.30 2ncmA12 GLY 86 HA2 0.00 0.14 0.15 -0.51 4.01 3.80 2ncmA12 GLY 86 HA3 0.00 0.23 0.72 -0.51 4.01 4.45 2ncmA12 THR 87 H 0.00 -0.07 -0.01 -0.55 8.28 7.64 2ncmA12 THR 87 HA -0.00 0.12 0.42 -0.75 4.39 4.18 2ncmA12 THR 87 HB -0.00 -0.13 0.17 -0.04 4.32 4.32 2ncmA12 THR 87 HG23 -0.00 0.03 -0.09 -0.04 1.22 1.11 2ncmA12 GLN 88 H -0.01 0.23 0.30 -0.55 8.47 8.45 2ncmA12 GLN 88 HA -0.00 0.28 1.14 -0.75 4.36 5.03 2ncmA12 GLN 88 HB2 -0.00 -0.01 -0.17 -0.04 2.15 1.93 2ncmA12 GLN 88 HB3 0.01 -0.08 -0.05 -0.04 2.02 1.86 2ncmA12 GLN 88 HG2 -0.00 0.25 0.17 -0.04 2.40 2.78 2ncmA12 GLN 88 HG3 -0.02 -0.05 0.10 -0.04 2.39 2.39 2ncmA12 GLN 88 HE21 -0.02 -0.01 -0.16 -0.04 6.97 6.74 2ncmA12 GLN 88 HE22 -0.01 -0.01 -0.09 -0.04 7.69 7.54 2ncmA12 SER 89 H -0.01 0.49 0.24 -0.55 8.46 8.64 2ncmA12 SER 89 HA -0.02 0.13 0.92 -0.75 4.49 4.76 2ncmA12 SER 89 HB2 -0.01 -0.01 -0.12 -0.04 3.95 3.77 2ncmA12 SER 89 HB3 -0.01 -0.04 -0.02 -0.04 3.93 3.82 2ncmA12 GLU 90 H -0.03 0.11 0.14 -0.55 8.60 8.28 2ncmA12 GLU 90 HA -0.05 0.28 1.08 -0.75 4.29 4.85 2ncmA12 GLU 90 HB2 -0.07 -0.03 0.12 -0.04 2.09 2.08 2ncmA12 GLU 90 HB3 -0.06 -0.04 -0.04 -0.04 1.99 1.81 2ncmA12 GLU 90 HG2 -0.05 -0.05 0.04 -0.04 2.34 2.24 2ncmA12 GLU 90 HG3 -0.05 0.04 -0.15 -0.04 2.34 2.13 2ncmA12 ALA 91 H -0.07 0.23 0.32 -0.55 8.40 8.34 2ncmA12 ALA 91 HA -0.03 0.11 0.57 -0.75 4.34 4.22 2ncmA12 ALA 91 HB3 -0.07 0.03 -0.09 -0.04 1.41 1.24 2ncmA12 THR 92 H -0.01 0.23 0.22 -0.55 8.28 8.18 2ncmA12 THR 92 HA 0.03 0.31 0.77 -0.75 4.39 4.75 2ncmA12 THR 92 HB 0.02 -0.03 -0.03 -0.04 4.32 4.23 2ncmA12 THR 92 HG23 0.00 0.07 -0.02 -0.04 1.22 1.24 2ncmA12 VAL 93 H 0.06 0.49 0.09 -0.55 8.24 8.34 2ncmA12 VAL 93 HA 0.03 0.25 0.86 -0.75 4.13 4.52 2ncmA12 VAL 93 HB 0.07 0.02 -0.24 -0.04 2.12 1.93 2ncmA12 VAL 93 HG13 -0.12 -0.02 -0.06 -0.04 0.97 0.73 2ncmA12 VAL 93 HG23 -0.05 0.04 -0.28 -0.04 0.95 0.62 2ncmA12 ASN 94 H 0.03 0.47 0.24 -0.55 8.53 8.72 2ncmA12 ASN 94 HA 0.02 0.01 0.43 -0.75 4.76 4.46 2ncmA12 ASN 94 HB2 0.02 0.00 0.09 -0.04 2.88 2.96 2ncmA12 ASN 94 HB3 0.04 0.02 0.25 -0.04 2.79 3.05 2ncmA12 ASN 94 HD21 0.03 0.03 -0.24 -0.04 7.03 6.80 2ncmA12 ASN 94 HD22 0.04 -0.01 -0.25 -0.04 7.74 7.47 2ncmA12 VAL 95 H 0.03 0.51 0.28 -0.55 8.24 8.50 2ncmA12 VAL 95 HA 0.08 0.09 0.80 -0.75 4.13 4.34 2ncmA12 VAL 95 HB 0.19 0.01 0.28 -0.04 2.12 2.56 2ncmA12 VAL 95 HG13 0.15 0.03 -0.08 -0.04 0.97 1.02 2ncmA12 VAL 95 HG23 -0.74 0.04 -0.00 -0.04 0.95 0.21 2ncmA12 LYS 96 H 0.09 0.40 0.07 -0.55 8.42 8.43 2ncmA12 LYS 96 HA 0.06 0.16 0.74 -0.75 4.32 4.52 2ncmA12 LYS 96 HB2 0.13 0.01 -0.10 -0.04 1.87 1.88 2ncmA12 LYS 96 HB3 0.24 -0.05 -0.09 -0.04 1.79 1.85 2ncmA12 LYS 96 HG2 0.13 -0.00 -0.00 -0.04 1.46 1.55 2ncmA12 LYS 96 HG3 0.09 0.02 -0.14 -0.04 1.46 1.39 2ncmA12 LYS 96 HD2 0.23 -0.03 -0.09 -0.04 1.69 1.77 2ncmA12 LYS 96 HD3 0.11 0.01 -0.06 -0.04 1.68 1.70 2ncmA12 LYS 96 HE2 0.07 0.01 -0.10 -0.04 2.99 2.93 2ncmA12 LYS 96 HE3 0.11 -0.01 -0.11 -0.04 2.99 2.93 2ncmA12 ILE 97 H 0.02 0.23 0.11 -0.55 8.25 8.07 2ncmA12 ILE 97 HA -0.47 0.44 0.71 -0.75 4.18 4.10 2ncmA12 ILE 97 HB -0.05 -0.06 -0.22 -0.04 1.89 1.51 2ncmA12 ILE 97 HG12 -0.08 0.25 -0.34 -0.04 1.49 1.27 2ncmA12 ILE 97 HG13 -0.01 -0.06 -0.61 -0.04 1.21 0.49 2ncmA12 ILE 97 HG23 -0.14 -0.03 -0.55 -0.04 0.93 0.17 2ncmA12 ILE 97 HD13 0.00 -0.07 -0.17 -0.04 0.88 0.60 2ncmA12 PHE 98 H -0.98 0.52 0.29 -0.55 8.34 7.62 2ncmA12 PHE 98 HA 0.01 0.14 0.95 -0.75 4.62 4.97 2ncmA12 PHE 98 HB2 0.01 0.04 -0.02 -0.04 3.15 3.14 2ncmA12 PHE 98 HB3 0.01 0.03 0.04 -0.04 3.06 3.10 2ncmA12 PHE 98 HD2 0.01 -0.03 -0.13 -0.04 7.28 7.09 2ncmA12 PHE 98 HE2 0.01 -0.05 -0.18 -0.04 7.38 7.12 2ncmA12 PHE 98 HZ 0.01 0.03 -0.41 -0.04 7.32 6.90 2ncmA12 GLN 99 H 0.10 0.18 0.09 -0.55 8.47 8.30 2ncmA12 GLN 99 HA 0.03 0.12 0.48 -0.75 4.36 4.24 2ncmA12 GLN 99 HB2 0.03 -0.01 0.09 -0.04 2.15 2.21 2ncmA12 GLN 99 HB3 0.04 0.05 0.11 -0.04 2.02 2.18 2ncmA12 GLN 99 HG2 0.02 0.05 0.07 -0.04 2.40 2.49 2ncmA12 GLN 99 HG3 0.01 -0.02 0.05 -0.04 2.39 2.40 2ncmA12 GLN 99 HE21 0.01 -0.07 0.04 -0.04 6.97 6.91 2ncmA12 GLN 99 HE22 0.01 0.03 0.03 -0.04 7.69 7.72