============================================================================= 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 5.431 -6.416 7.524 -99.200 -91.000 PHE 22 1.000 5.697 0.624 4.234 -99.200 -91.000 TRP 37 1.040 -1.083 -1.646 -1.705 -99.200 -91.000 TRP6 37 1.020 0.005 -0.371 -0.038 -99.200 -91.000 PHE 38 1.000 -2.946 3.559 -7.876 -99.200 -91.000 TRP 56 1.040 -5.033 -7.188 -2.565 -99.200 -91.000 TRP6 56 1.020 -3.421 -7.746 -4.192 -99.200 -91.000 TYR 67 0.840 9.785 -9.817 -1.006 -99.200 -91.000 TYR 77 0.840 6.089 2.503 -1.832 -99.200 -91.000 PHE 98 1.000 17.162 5.180 6.847 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ncmA7 ARG 1 HA 0.00 -0.07 0.16 -0.75 4.34 3.68 2ncmA7 ARG 1 HB2 -0.00 0.00 0.01 -0.04 1.90 1.87 2ncmA7 ARG 1 HB3 -0.00 0.03 -0.10 -0.04 1.80 1.69 2ncmA7 ARG 1 HG2 0.00 0.02 -0.11 -0.04 1.67 1.53 2ncmA7 ARG 1 HG3 0.00 0.02 -0.30 -0.04 1.67 1.35 2ncmA7 ARG 1 HD2 0.00 -0.13 0.05 -0.04 3.22 3.10 2ncmA7 ARG 1 HD3 0.00 0.04 0.03 -0.04 3.22 3.25 2ncmA7 VAL 2 H 0.00 0.09 0.01 -0.55 8.24 7.80 2ncmA7 VAL 2 HA 0.00 0.22 0.78 -0.75 4.13 4.37 2ncmA7 VAL 2 HB 0.01 -0.26 0.22 -0.04 2.12 2.05 2ncmA7 VAL 2 HG13 0.00 0.04 -0.01 -0.04 0.97 0.97 2ncmA7 VAL 2 HG23 0.00 0.01 0.00 -0.04 0.95 0.92 2ncmA7 LEU 3 H 0.00 0.39 -0.06 -0.55 8.37 8.16 2ncmA7 LEU 3 HA 0.01 0.09 0.54 -0.75 4.35 4.23 2ncmA7 LEU 3 HB2 -0.00 0.02 -0.09 -0.04 1.64 1.53 2ncmA7 LEU 3 HB3 0.00 0.01 0.04 -0.04 1.64 1.65 2ncmA7 LEU 3 HG 0.00 -0.09 -0.72 -0.04 1.64 0.80 2ncmA7 LEU 3 HD13 0.00 -0.03 -0.23 -0.04 0.93 0.64 2ncmA7 LEU 3 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 2ncmA7 GLN 4 H 0.01 0.26 -0.08 -0.55 8.47 8.12 2ncmA7 GLN 4 HA 0.00 0.15 0.69 -0.75 4.36 4.45 2ncmA7 GLN 4 HB2 0.01 0.19 0.21 -0.04 2.15 2.52 2ncmA7 GLN 4 HB3 0.01 -0.19 0.05 -0.04 2.02 1.84 2ncmA7 GLN 4 HG2 0.00 0.03 0.06 -0.04 2.40 2.45 2ncmA7 GLN 4 HG3 0.01 0.00 0.01 -0.04 2.39 2.37 2ncmA7 GLN 4 HE21 0.01 0.07 -0.62 -0.04 6.97 6.38 2ncmA7 GLN 4 HE22 0.02 -0.01 -0.35 -0.04 7.69 7.30 2ncmA7 VAL 5 H -0.00 0.25 0.17 -0.55 8.24 8.10 2ncmA7 VAL 5 HA -0.00 0.28 0.81 -0.75 4.13 4.47 2ncmA7 VAL 5 HB -0.04 0.04 -0.20 -0.04 2.12 1.88 2ncmA7 VAL 5 HG13 -0.07 0.02 -0.12 -0.04 0.97 0.75 2ncmA7 VAL 5 HG23 -0.02 0.08 -0.30 -0.04 0.95 0.67 2ncmA7 ASP 6 H 0.00 0.57 0.12 -0.55 8.40 8.55 2ncmA7 ASP 6 HA 0.00 0.07 0.68 -0.75 4.63 4.63 2ncmA7 ASP 6 HB2 0.02 -0.06 -0.06 -0.04 2.71 2.57 2ncmA7 ASP 6 HB3 0.03 0.04 -0.06 -0.04 2.70 2.67 2ncmA7 ILE 7 H 0.02 0.16 0.08 -0.55 8.25 7.97 2ncmA7 ILE 7 HA 0.12 0.15 0.61 -0.75 4.18 4.31 2ncmA7 ILE 7 HB 0.09 0.10 -0.16 -0.04 1.89 1.88 2ncmA7 ILE 7 HG12 -0.09 0.01 -0.24 -0.04 1.49 1.13 2ncmA7 ILE 7 HG13 -0.06 -0.08 -0.19 -0.04 1.21 0.84 2ncmA7 ILE 7 HG23 0.38 0.02 -0.37 -0.04 0.93 0.91 2ncmA7 ILE 7 HD13 -0.18 -0.00 -0.46 -0.04 0.88 0.20 2ncmA7 VAL 8 H 0.18 0.41 0.08 -0.55 8.24 8.36 2ncmA7 VAL 8 HA 0.10 0.02 0.77 -0.75 4.13 4.27 2ncmA7 VAL 8 HB 0.08 -0.01 0.16 -0.04 2.12 2.31 2ncmA7 VAL 8 HG13 0.03 -0.02 -0.02 -0.04 0.97 0.93 2ncmA7 VAL 8 HG23 0.06 0.02 -0.15 -0.04 0.95 0.84 2ncmA7 PRO 9 HA 0.06 0.05 0.35 -0.51 4.44 4.39 2ncmA7 PRO 9 HB2 0.06 -0.01 -0.09 -0.04 2.28 2.20 2ncmA7 PRO 9 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 2ncmA7 PRO 9 HG2 0.17 -0.02 -0.32 -0.04 2.03 1.82 2ncmA7 PRO 9 HG3 -0.07 0.06 0.01 -0.04 2.03 1.99 2ncmA7 PRO 9 HD2 -0.09 0.10 0.20 -0.04 3.68 3.85 2ncmA7 PRO 9 HD3 -0.22 0.11 0.25 -0.04 3.65 3.75 2ncmA7 SER 10 H 0.06 0.10 0.14 -0.55 8.46 8.22 2ncmA7 SER 10 HA 0.08 0.20 0.50 -0.75 4.49 4.51 2ncmA7 SER 10 HB2 0.04 0.01 0.09 -0.04 3.95 4.05 2ncmA7 SER 10 HB3 0.04 0.04 0.18 -0.04 3.93 4.15 2ncmA7 GLN 11 H 0.08 0.06 -0.13 -0.55 8.47 7.93 2ncmA7 GLN 11 HA 0.09 0.39 0.87 -0.75 4.36 4.96 2ncmA7 GLN 11 HB2 0.07 0.03 0.01 -0.04 2.15 2.22 2ncmA7 GLN 11 HB3 0.05 0.01 -0.04 -0.04 2.02 2.00 2ncmA7 GLN 11 HG2 0.05 -0.12 0.12 -0.04 2.40 2.41 2ncmA7 GLN 11 HG3 0.05 -0.00 0.11 -0.04 2.39 2.51 2ncmA7 GLN 11 HE21 0.04 0.00 -0.02 -0.04 6.97 6.96 2ncmA7 GLN 11 HE22 0.03 0.00 -0.01 -0.04 7.69 7.67 2ncmA7 GLY 12 H 0.19 0.42 -0.02 -0.55 8.43 8.48 2ncmA7 GLY 12 HA2 0.10 0.12 0.89 -0.51 4.01 4.61 2ncmA7 GLY 12 HA3 0.33 0.05 0.26 -0.51 4.01 4.14 2ncmA7 GLU 13 H 0.10 0.18 0.11 -0.55 8.60 8.44 2ncmA7 GLU 13 HA 0.13 0.11 0.69 -0.75 4.29 4.47 2ncmA7 GLU 13 HB2 0.19 -0.00 0.10 -0.04 2.09 2.34 2ncmA7 GLU 13 HB3 0.56 0.02 -0.07 -0.04 1.99 2.45 2ncmA7 GLU 13 HG2 0.35 -0.02 -0.08 -0.04 2.34 2.55 2ncmA7 GLU 13 HG3 0.16 -0.03 -0.16 -0.04 2.34 2.27 2ncmA7 ILE 14 H -0.29 0.43 0.19 -0.55 8.25 8.03 2ncmA7 ILE 14 HA -0.16 0.11 0.69 -0.75 4.18 4.06 2ncmA7 ILE 14 HB -0.12 0.05 -0.05 -0.04 1.89 1.72 2ncmA7 ILE 14 HG12 -0.13 0.06 -0.10 -0.04 1.49 1.28 2ncmA7 ILE 14 HG13 -0.09 0.17 -0.06 -0.04 1.21 1.18 2ncmA7 ILE 14 HG23 -0.12 0.03 -0.09 -0.04 0.93 0.71 2ncmA7 ILE 14 HD13 -0.01 -0.01 -0.46 -0.04 0.88 0.37 2ncmA7 SER 15 H -0.19 0.17 0.15 -0.55 8.46 8.05 2ncmA7 SER 15 HA -0.47 0.18 0.99 -0.75 4.49 4.44 2ncmA7 SER 15 HB2 -0.03 0.14 0.05 -0.04 3.95 4.07 2ncmA7 SER 15 HB3 0.04 0.01 0.11 -0.04 3.93 4.05 2ncmA7 VAL 16 H -0.08 0.41 0.15 -0.55 8.24 8.17 2ncmA7 VAL 16 HA -0.05 0.07 0.25 -0.75 4.13 3.65 2ncmA7 VAL 16 HB -0.01 0.03 0.10 -0.04 2.12 2.21 2ncmA7 VAL 16 HG13 -0.00 -0.02 0.08 -0.04 0.97 0.98 2ncmA7 VAL 16 HG23 -0.02 -0.03 -0.30 -0.04 0.95 0.56 2ncmA7 GLY 17 H -0.02 0.38 0.26 -0.55 8.43 8.51 2ncmA7 GLY 17 HA2 0.00 -0.05 0.38 -0.51 4.01 3.83 2ncmA7 GLY 17 HA3 -0.00 0.14 0.67 -0.51 4.01 4.31 2ncmA7 GLU 18 H -0.03 0.32 -0.14 -0.55 8.60 8.20 2ncmA7 GLU 18 HA -0.01 0.09 0.84 -0.75 4.29 4.46 2ncmA7 GLU 18 HB2 -0.06 0.06 0.09 -0.04 2.09 2.13 2ncmA7 GLU 18 HB3 -0.03 -0.02 0.14 -0.04 1.99 2.04 2ncmA7 GLU 18 HG2 -0.03 0.08 -0.29 -0.04 2.34 2.05 2ncmA7 GLU 18 HG3 -0.04 -0.13 0.03 -0.04 2.34 2.15 2ncmA7 SER 19 H 0.00 0.03 0.19 -0.55 8.46 8.14 2ncmA7 SER 19 HA 0.03 0.71 1.03 -0.75 4.49 5.52 2ncmA7 SER 19 HB2 0.17 -0.09 -0.01 -0.04 3.95 3.97 2ncmA7 SER 19 HB3 0.13 -0.07 0.05 -0.04 3.93 4.00 2ncmA7 LYS 20 H -0.03 0.25 0.10 -0.55 8.42 8.19 2ncmA7 LYS 20 HA -0.31 0.06 0.64 -0.75 4.32 3.96 2ncmA7 LYS 20 HB2 -0.28 0.02 -0.08 -0.04 1.87 1.49 2ncmA7 LYS 20 HB3 -0.13 0.09 -0.17 -0.04 1.79 1.53 2ncmA7 LYS 20 HG2 -0.04 0.18 0.19 -0.04 1.46 1.75 2ncmA7 LYS 20 HG3 0.12 -0.02 0.00 -0.04 1.46 1.52 2ncmA7 LYS 20 HD2 -0.03 0.01 -0.17 -0.04 1.69 1.47 2ncmA7 LYS 20 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.54 2ncmA7 LYS 20 HE2 0.25 0.03 -0.11 -0.04 2.99 3.12 2ncmA7 LYS 20 HE3 0.06 0.05 -0.16 -0.04 2.99 2.90 2ncmA7 PHE 21 H -0.78 0.19 0.13 -0.55 8.34 7.32 2ncmA7 PHE 21 HA -0.27 0.43 0.92 -0.75 4.62 4.94 2ncmA7 PHE 21 HB2 -0.19 -0.02 -0.18 -0.04 3.15 2.72 2ncmA7 PHE 21 HB3 -0.17 -0.05 -0.10 -0.04 3.06 2.70 2ncmA7 PHE 21 HD2 -0.13 -0.03 -0.20 -0.04 7.28 6.88 2ncmA7 PHE 21 HE2 -0.08 0.01 -0.03 -0.04 7.38 7.23 2ncmA7 PHE 21 HZ -0.08 0.01 -0.01 -0.04 7.32 7.20 2ncmA7 PHE 22 H -0.00 0.26 0.08 -0.55 8.34 8.12 2ncmA7 PHE 22 HA -0.01 0.37 1.02 -0.75 4.62 5.25 2ncmA7 PHE 22 HB2 -0.10 -0.07 0.13 -0.04 3.15 3.07 2ncmA7 PHE 22 HB3 0.17 0.02 -0.13 -0.04 3.06 3.07 2ncmA7 PHE 22 HD2 -0.18 0.17 -0.18 -0.04 7.28 7.06 2ncmA7 PHE 22 HE2 -0.16 -0.03 -0.16 -0.04 7.38 7.00 2ncmA7 PHE 22 HZ -0.10 0.07 -0.08 -0.04 7.32 7.18 2ncmA7 LEU 23 H 0.15 0.50 0.22 -0.55 8.37 8.69 2ncmA7 LEU 23 HA 0.17 0.15 0.69 -0.75 4.35 4.60 2ncmA7 LEU 23 HB2 0.18 -0.00 0.10 -0.04 1.64 1.87 2ncmA7 LEU 23 HB3 0.12 -0.02 0.23 -0.04 1.64 1.93 2ncmA7 LEU 23 HG 0.09 -0.02 -0.20 -0.04 1.64 1.47 2ncmA7 LEU 23 HD13 0.05 0.07 -0.03 -0.04 0.93 0.97 2ncmA7 LEU 23 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.88 2ncmA7 CYS 24 H 0.28 0.45 0.24 -0.55 8.50 8.92 2ncmA7 CYS 24 HA 0.13 0.13 0.68 -0.75 4.58 4.76 2ncmA7 CYS 24 HB2 0.31 0.00 -0.04 -0.04 2.97 3.20 2ncmA7 CYS 24 HB3 0.17 -0.13 0.14 -0.04 2.97 3.10 2ncmA7 GLN 25 H 0.07 0.57 0.32 -0.55 8.47 8.88 2ncmA7 GLN 25 HA 0.06 0.05 0.74 -0.75 4.36 4.45 2ncmA7 GLN 25 HB2 0.05 0.10 0.11 -0.04 2.15 2.37 2ncmA7 GLN 25 HB3 0.04 0.01 0.07 -0.04 2.02 2.11 2ncmA7 GLN 25 HG2 0.05 -0.05 0.00 -0.04 2.40 2.36 2ncmA7 GLN 25 HG3 0.06 -0.01 -0.17 -0.04 2.39 2.24 2ncmA7 GLN 25 HE21 0.06 -0.02 -0.04 -0.04 6.97 6.93 2ncmA7 GLN 25 HE22 0.04 -0.02 -0.02 -0.04 7.69 7.66 2ncmA7 VAL 26 H 0.04 0.12 0.14 -0.55 8.24 7.98 2ncmA7 VAL 26 HA 0.02 0.28 0.67 -0.75 4.13 4.35 2ncmA7 VAL 26 HB 0.02 0.03 0.11 -0.04 2.12 2.23 2ncmA7 VAL 26 HG13 0.03 0.08 -0.22 -0.04 0.97 0.82 2ncmA7 VAL 26 HG23 0.04 -0.05 -0.23 -0.04 0.95 0.67 2ncmA7 ALA 27 H 0.01 0.44 0.04 -0.55 8.40 8.35 2ncmA7 ALA 27 HA 0.02 0.07 0.55 -0.75 4.34 4.22 2ncmA7 ALA 27 HB3 0.01 0.01 -0.05 -0.04 1.41 1.34 2ncmA7 GLY 28 H 0.02 0.25 -0.01 -0.55 8.43 8.14 2ncmA7 GLY 28 HA2 0.01 -0.00 0.37 -0.51 4.01 3.88 2ncmA7 GLY 28 HA3 0.01 0.18 0.12 -0.51 4.01 3.81 2ncmA7 ASP 29 H 0.01 0.15 0.06 -0.55 8.40 8.07 2ncmA7 ASP 29 HA 0.01 0.27 0.77 -0.75 4.63 4.93 2ncmA7 ASP 29 HB2 0.01 -0.04 0.04 -0.04 2.71 2.68 2ncmA7 ASP 29 HB3 0.01 -0.00 0.20 -0.04 2.70 2.86 2ncmA7 ALA 30 H 0.01 0.25 -0.42 -0.55 8.40 7.69 2ncmA7 ALA 30 HA 0.00 0.03 0.54 -0.75 4.34 4.16 2ncmA7 ALA 30 HB3 0.01 0.07 0.14 -0.04 1.41 1.58 2ncmA7 LYS 31 H 0.00 0.31 0.24 -0.55 8.42 8.42 2ncmA7 LYS 31 HA 0.00 0.03 0.38 -0.75 4.32 3.98 2ncmA7 LYS 31 HB2 0.00 0.04 0.13 -0.04 1.87 2.01 2ncmA7 LYS 31 HB3 0.00 0.01 0.11 -0.04 1.79 1.87 2ncmA7 LYS 31 HG2 0.00 0.25 -0.37 -0.04 1.46 1.30 2ncmA7 LYS 31 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 2ncmA7 LYS 31 HD2 0.00 0.06 0.01 -0.04 1.69 1.71 2ncmA7 LYS 31 HD3 0.00 -0.15 -0.15 -0.04 1.68 1.35 2ncmA7 LYS 31 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 2ncmA7 LYS 31 HE3 0.00 -0.09 0.01 -0.04 2.99 2.87 2ncmA7 ASP 32 H 0.00 0.08 0.36 -0.55 8.40 8.29 2ncmA7 ASP 32 HA 0.00 0.15 0.91 -0.75 4.63 4.94 2ncmA7 ASP 32 HB2 -0.00 -0.09 0.10 -0.04 2.71 2.67 2ncmA7 ASP 32 HB3 -0.00 0.09 0.00 -0.04 2.70 2.75 2ncmA7 LYS 33 H 0.01 0.18 0.17 -0.55 8.42 8.23 2ncmA7 LYS 33 HA 0.01 0.38 1.00 -0.75 4.32 4.96 2ncmA7 LYS 33 HB2 0.02 -0.04 -0.00 -0.04 1.87 1.82 2ncmA7 LYS 33 HB3 0.02 0.02 0.11 -0.04 1.79 1.90 2ncmA7 LYS 33 HG2 0.01 0.01 -0.06 -0.04 1.46 1.38 2ncmA7 LYS 33 HG3 0.01 0.03 -0.61 -0.04 1.46 0.85 2ncmA7 LYS 33 HD2 0.01 -0.20 -0.17 -0.04 1.69 1.30 2ncmA7 LYS 33 HD3 0.02 0.03 -0.12 -0.04 1.68 1.56 2ncmA7 LYS 33 HE2 0.02 0.03 -0.04 -0.04 2.99 2.95 2ncmA7 LYS 33 HE3 0.01 -0.11 -0.06 -0.04 2.99 2.79 2ncmA7 ASP 34 H 0.02 0.36 0.36 -0.55 8.40 8.59 2ncmA7 ASP 34 HA 0.01 0.18 0.81 -0.75 4.63 4.87 2ncmA7 ASP 34 HB2 -0.01 0.04 -0.19 -0.04 2.71 2.51 2ncmA7 ASP 34 HB3 0.01 -0.06 -0.03 -0.04 2.70 2.57 2ncmA7 ILE 35 H 0.05 0.19 0.17 -0.55 8.25 8.12 2ncmA7 ILE 35 HA 0.10 0.23 0.91 -0.75 4.18 4.66 2ncmA7 ILE 35 HB 0.70 -0.04 -0.06 -0.04 1.89 2.45 2ncmA7 ILE 35 HG12 0.23 0.04 -0.29 -0.04 1.49 1.44 2ncmA7 ILE 35 HG13 0.13 0.12 -0.29 -0.04 1.21 1.12 2ncmA7 ILE 35 HG23 0.19 -0.03 -0.10 -0.04 0.93 0.95 2ncmA7 ILE 35 HD13 0.19 -0.03 -0.30 -0.04 0.88 0.69 2ncmA7 SER 36 H 0.01 0.31 0.20 -0.55 8.46 8.43 2ncmA7 SER 36 HA 0.22 0.12 0.70 -0.75 4.49 4.78 2ncmA7 SER 36 HB2 0.11 0.09 -0.01 -0.04 3.95 4.10 2ncmA7 SER 36 HB3 -0.16 -0.07 0.03 -0.04 3.93 3.69 2ncmA7 TRP 37 H -0.07 0.23 0.20 -0.55 7.97 7.78 2ncmA7 TRP 37 HA -0.01 0.39 0.98 -0.75 4.62 5.22 2ncmA7 TRP 37 HB2 -0.06 -0.00 0.09 -0.04 3.23 3.21 2ncmA7 TRP 37 HB3 -0.03 -0.02 -0.01 -0.04 3.23 3.13 2ncmA7 TRP 37 HD1 -0.06 -0.04 -0.28 -0.04 7.22 6.80 2ncmA7 TRP 37 HE1 -0.19 -0.08 -0.15 -0.04 10.20 9.74 2ncmA7 TRP 37 HE3 0.06 -0.07 0.04 -0.04 7.59 7.58 2ncmA7 TRP 37 HZ2 -0.02 -0.02 -0.09 -0.04 7.44 7.27 2ncmA7 TRP 37 HZ3 -0.09 -0.03 -0.16 -0.04 7.13 6.81 2ncmA7 TRP 37 HH2 0.04 -0.02 -0.16 -0.04 7.19 7.00 2ncmA7 PHE 38 H 0.32 0.39 0.19 -0.55 8.34 8.68 2ncmA7 PHE 38 HA 0.14 0.14 1.15 -0.75 4.62 5.30 2ncmA7 PHE 38 HB2 0.04 -0.05 0.03 -0.04 3.15 3.13 2ncmA7 PHE 38 HB3 0.04 0.11 -0.14 -0.04 3.06 3.03 2ncmA7 PHE 38 HD2 0.02 -0.07 -0.43 -0.04 7.28 6.76 2ncmA7 PHE 38 HE2 0.02 -0.01 -0.15 -0.04 7.38 7.20 2ncmA7 PHE 38 HZ 0.03 0.03 -0.12 -0.04 7.32 7.22 2ncmA7 SER 39 H 0.16 0.25 0.15 -0.55 8.46 8.48 2ncmA7 SER 39 HA -0.16 0.09 0.45 -0.75 4.49 4.12 2ncmA7 SER 39 HB2 -0.16 0.03 0.02 -0.04 3.95 3.79 2ncmA7 SER 39 HB3 0.07 0.00 0.04 -0.04 3.93 4.00 2ncmA7 PRO 40 HA -0.11 0.22 0.31 -0.51 4.44 4.35 2ncmA7 PRO 40 HB2 -0.14 0.08 -0.02 -0.04 2.28 2.16 2ncmA7 PRO 40 HB3 -0.18 -0.14 -0.02 -0.04 2.02 1.63 2ncmA7 PRO 40 HG2 -0.31 0.07 -0.07 -0.04 2.03 1.68 2ncmA7 PRO 40 HG3 -0.47 0.15 -0.13 -0.04 2.03 1.54 2ncmA7 PRO 40 HD2 -1.01 0.03 0.15 -0.04 3.68 2.81 2ncmA7 PRO 40 HD3 -1.09 0.13 -0.16 -0.04 3.65 2.49 2ncmA7 ASN 41 H -0.09 0.03 -0.70 -0.55 8.53 7.22 2ncmA7 ASN 41 HA -0.03 0.13 0.46 -0.75 4.76 4.56 2ncmA7 ASN 41 HB2 -0.04 -0.00 -0.02 -0.04 2.88 2.78 2ncmA7 ASN 41 HB3 -0.01 -0.02 -0.12 -0.04 2.79 2.61 2ncmA7 ASN 41 HD21 0.01 -0.00 -0.15 -0.04 7.03 6.85 2ncmA7 ASN 41 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.67 2ncmA7 GLY 42 H -0.01 0.34 -0.38 -0.55 8.43 7.83 2ncmA7 GLY 42 HA2 -0.00 0.02 0.22 -0.51 4.01 3.74 2ncmA7 GLY 42 HA3 -0.00 0.10 0.60 -0.51 4.01 4.19 2ncmA7 GLU 43 H 0.10 0.37 0.05 -0.55 8.60 8.58 2ncmA7 GLU 43 HA 0.20 0.12 0.56 -0.75 4.29 4.41 2ncmA7 GLU 43 HB2 0.07 -0.06 -0.21 -0.04 2.09 1.85 2ncmA7 GLU 43 HB3 0.10 0.00 0.09 -0.04 1.99 2.14 2ncmA7 GLU 43 HG2 0.07 0.08 0.15 -0.04 2.34 2.61 2ncmA7 GLU 43 HG3 0.04 0.08 -0.46 -0.04 2.34 1.96 2ncmA7 LYS 44 H 0.20 0.12 0.15 -0.55 8.42 8.34 2ncmA7 LYS 44 HA -0.17 0.25 0.92 -0.75 4.32 4.56 2ncmA7 LYS 44 HB2 0.07 -0.04 0.11 -0.04 1.87 1.97 2ncmA7 LYS 44 HB3 -0.01 -0.02 -0.01 -0.04 1.79 1.71 2ncmA7 LYS 44 HG2 -0.22 0.03 0.24 -0.04 1.46 1.47 2ncmA7 LYS 44 HG3 -1.28 0.02 0.08 -0.04 1.46 0.23 2ncmA7 LYS 44 HD2 -0.11 -0.02 -0.01 -0.04 1.69 1.52 2ncmA7 LYS 44 HD3 -0.04 -0.01 -0.00 -0.04 1.68 1.58 2ncmA7 LYS 44 HE2 -0.18 -0.23 0.15 -0.04 2.99 2.70 2ncmA7 LYS 44 HE3 -0.05 0.02 0.03 -0.04 2.99 2.95 2ncmA7 LEU 45 H -0.04 0.49 0.31 -0.55 8.37 8.59 2ncmA7 LEU 45 HA 0.03 0.10 0.93 -0.75 4.35 4.66 2ncmA7 LEU 45 HB2 0.10 -0.03 0.01 -0.04 1.64 1.67 2ncmA7 LEU 45 HB3 -0.00 0.13 -0.05 -0.04 1.64 1.67 2ncmA7 LEU 45 HG 0.03 0.00 0.01 -0.04 1.64 1.63 2ncmA7 LEU 45 HD13 0.07 -0.02 -0.14 -0.04 0.93 0.80 2ncmA7 LEU 45 HD23 0.17 -0.01 -0.08 -0.04 0.89 0.93 2ncmA7 SER 46 H 0.03 0.07 0.12 -0.55 8.46 8.13 2ncmA7 SER 46 HA 0.07 0.18 0.58 -0.75 4.49 4.56 2ncmA7 SER 46 HB2 0.03 -0.03 0.09 -0.04 3.95 4.00 2ncmA7 SER 46 HB3 0.04 -0.08 -0.01 -0.04 3.93 3.84 2ncmA7 PRO 47 HA 0.07 0.03 0.57 -0.51 4.44 4.60 2ncmA7 PRO 47 HB2 0.10 0.04 0.04 -0.04 2.28 2.42 2ncmA7 PRO 47 HB3 0.25 0.09 0.12 -0.04 2.02 2.44 2ncmA7 PRO 47 HG2 0.10 0.06 0.09 -0.04 2.03 2.24 2ncmA7 PRO 47 HG3 0.23 0.07 0.09 -0.04 2.03 2.38 2ncmA7 PRO 47 HD2 0.06 0.05 0.19 -0.04 3.68 3.94 2ncmA7 PRO 47 HD3 0.09 0.13 0.24 -0.04 3.65 4.07 2ncmA7 ASN 48 H 0.04 0.10 -0.10 -0.55 8.53 8.03 2ncmA7 ASN 48 HA 0.01 0.26 0.72 -0.75 4.76 5.00 2ncmA7 ASN 48 HB2 0.03 -0.03 0.13 -0.04 2.88 2.97 2ncmA7 ASN 48 HB3 0.03 0.02 0.07 -0.04 2.79 2.87 2ncmA7 ASN 48 HD21 0.05 -0.06 -0.12 -0.04 7.03 6.86 2ncmA7 ASN 48 HD22 0.06 0.05 -0.12 -0.04 7.74 7.69 2ncmA7 GLN 49 H -0.00 0.26 -0.05 -0.55 8.47 8.13 2ncmA7 GLN 49 HA 0.01 0.20 0.89 -0.75 4.36 4.71 2ncmA7 GLN 49 HB2 0.01 0.01 -0.03 -0.04 2.15 2.10 2ncmA7 GLN 49 HB3 0.02 0.02 0.06 -0.04 2.02 2.07 2ncmA7 GLN 49 HG2 0.01 -0.11 0.08 -0.04 2.40 2.34 2ncmA7 GLN 49 HG3 0.01 -0.04 -0.08 -0.04 2.39 2.24 2ncmA7 GLN 49 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 2ncmA7 GLN 49 HE22 -0.01 -0.05 -0.00 -0.04 7.69 7.59 2ncmA7 GLN 50 H -0.01 0.15 0.10 -0.55 8.47 8.16 2ncmA7 GLN 50 HA 0.02 0.22 0.59 -0.75 4.36 4.43 2ncmA7 GLN 50 HB2 -0.01 -0.06 0.07 -0.04 2.15 2.11 2ncmA7 GLN 50 HB3 0.01 -0.01 0.17 -0.04 2.02 2.14 2ncmA7 GLN 50 HG2 0.01 -0.15 -0.52 -0.04 2.40 1.69 2ncmA7 GLN 50 HG3 0.01 0.01 -0.08 -0.04 2.39 2.28 2ncmA7 GLN 50 HE21 0.01 -0.08 -0.09 -0.04 6.97 6.77 2ncmA7 GLN 50 HE22 0.01 -0.00 0.00 -0.04 7.69 7.66 2ncmA7 ARG 51 H 0.01 0.17 0.10 -0.55 8.46 8.18 2ncmA7 ARG 51 HA 0.12 0.08 0.31 -0.75 4.34 4.09 2ncmA7 ARG 51 HB2 -0.01 0.09 -0.05 -0.04 1.90 1.88 2ncmA7 ARG 51 HB3 0.06 -0.22 0.02 -0.04 1.80 1.63 2ncmA7 ARG 51 HG2 0.07 -0.08 0.10 -0.04 1.67 1.72 2ncmA7 ARG 51 HG3 0.06 -0.00 0.09 -0.04 1.67 1.77 2ncmA7 ARG 51 HD2 0.01 -0.05 0.05 -0.04 3.22 3.20 2ncmA7 ARG 51 HD3 0.02 0.18 0.06 -0.04 3.22 3.45 2ncmA7 ILE 52 H -0.09 -0.07 -0.56 -0.55 8.25 6.98 2ncmA7 ILE 52 HA -0.34 0.16 0.70 -0.75 4.18 3.95 2ncmA7 ILE 52 HB -0.08 -0.11 0.08 -0.04 1.89 1.74 2ncmA7 ILE 52 HG12 -0.09 0.05 -0.04 -0.04 1.49 1.36 2ncmA7 ILE 52 HG13 -0.05 -0.15 -0.04 -0.04 1.21 0.93 2ncmA7 ILE 52 HG23 -0.19 0.05 -0.12 -0.04 0.93 0.63 2ncmA7 ILE 52 HD13 0.08 0.00 -0.04 -0.04 0.88 0.88 2ncmA7 SER 53 H -0.52 0.27 0.15 -0.55 8.46 7.81 2ncmA7 SER 53 HA -0.16 0.38 1.04 -0.75 4.49 5.00 2ncmA7 SER 53 HB2 -0.15 -0.01 -0.03 -0.04 3.95 3.72 2ncmA7 SER 53 HB3 -0.24 -0.14 0.14 -0.04 3.93 3.65 2ncmA7 VAL 54 H -0.18 0.27 0.29 -0.55 8.24 8.08 2ncmA7 VAL 54 HA -0.54 0.20 0.96 -0.75 4.13 3.99 2ncmA7 VAL 54 HB -0.31 -0.04 -0.01 -0.04 2.12 1.73 2ncmA7 VAL 54 HG13 -0.96 0.03 0.03 -0.04 0.97 0.03 2ncmA7 VAL 54 HG23 -0.28 0.03 -0.09 -0.04 0.95 0.57 2ncmA7 VAL 55 H -0.83 0.39 0.38 -0.55 8.24 7.64 2ncmA7 VAL 55 HA -0.26 0.13 0.63 -0.75 4.13 3.88 2ncmA7 VAL 55 HB -0.16 0.13 -0.25 -0.04 2.12 1.80 2ncmA7 VAL 55 HG13 -0.21 -0.01 -0.12 -0.04 0.97 0.59 2ncmA7 VAL 55 HG23 0.02 0.00 -0.06 -0.04 0.95 0.87 2ncmA7 TRP 56 H 0.34 0.25 0.13 -0.55 7.97 8.14 2ncmA7 TRP 56 HA 0.06 0.13 0.99 -0.75 4.62 5.05 2ncmA7 TRP 56 HB2 0.03 -0.01 0.11 -0.04 3.23 3.32 2ncmA7 TRP 56 HB3 0.04 0.11 -0.04 -0.04 3.23 3.30 2ncmA7 TRP 56 HD1 0.08 0.03 -0.17 -0.04 7.22 7.12 2ncmA7 TRP 56 HE1 0.14 -0.00 -0.23 -0.04 10.20 10.06 2ncmA7 TRP 56 HE3 0.02 -0.00 -0.00 -0.04 7.59 7.56 2ncmA7 TRP 56 HZ2 0.11 0.01 -0.09 -0.04 7.44 7.43 2ncmA7 TRP 56 HZ3 0.00 0.05 -0.09 -0.04 7.13 7.05 2ncmA7 TRP 56 HH2 0.02 0.00 -0.09 -0.04 7.19 7.08 2ncmA7 ASN 57 H 0.11 0.37 0.18 -0.55 8.53 8.64 2ncmA7 ASN 57 HA 0.09 0.20 0.97 -0.75 4.76 5.26 2ncmA7 ASN 57 HB2 0.03 -0.01 -0.00 -0.04 2.88 2.85 2ncmA7 ASN 57 HB3 0.02 0.02 -0.04 -0.04 2.79 2.75 2ncmA7 ASN 57 HD21 -0.02 -0.05 -0.33 -0.04 7.03 6.58 2ncmA7 ASN 57 HD22 -0.05 0.03 -0.25 -0.04 7.74 7.43 2ncmA7 ASP 58 H 0.06 0.05 0.13 -0.55 8.40 8.09 2ncmA7 ASP 58 HA 0.04 0.10 0.35 -0.75 4.63 4.37 2ncmA7 ASP 58 HB2 0.06 -0.11 0.15 -0.04 2.71 2.76 2ncmA7 ASP 58 HB3 0.04 -0.07 0.21 -0.04 2.70 2.85 2ncmA7 ASP 59 H 0.04 0.10 0.16 -0.55 8.40 8.15 2ncmA7 ASP 59 HA 0.04 0.13 0.39 -0.75 4.63 4.44 2ncmA7 ASP 59 HB2 0.04 -0.08 0.11 -0.04 2.71 2.73 2ncmA7 ASP 59 HB3 0.03 0.07 0.01 -0.04 2.70 2.78 2ncmA7 ASP 60 H 0.07 -0.11 -0.29 -0.55 8.40 7.52 2ncmA7 ASP 60 HA 0.11 0.22 0.38 -0.75 4.63 4.58 2ncmA7 ASP 60 HB2 0.05 -0.10 -0.15 -0.04 2.71 2.47 2ncmA7 ASP 60 HB3 0.06 0.01 0.05 -0.04 2.70 2.78 2ncmA7 SER 61 H 0.10 0.03 -0.17 -0.55 8.46 7.87 2ncmA7 SER 61 HA 0.10 0.40 0.95 -0.75 4.49 5.19 2ncmA7 SER 61 HB2 0.06 -0.13 0.06 -0.04 3.95 3.90 2ncmA7 SER 61 HB3 0.06 -0.16 0.08 -0.04 3.93 3.87 2ncmA7 SER 62 H 0.12 0.49 0.30 -0.55 8.46 8.82 2ncmA7 SER 62 HA -0.07 0.10 1.01 -0.75 4.49 4.77 2ncmA7 SER 62 HB2 0.29 -0.03 0.03 -0.04 3.95 4.20 2ncmA7 SER 62 HB3 -0.64 0.20 0.23 -0.04 3.93 3.68 2ncmA7 THR 63 H -0.33 0.49 0.35 -0.55 8.28 8.24 2ncmA7 THR 63 HA 0.03 0.29 0.76 -0.75 4.39 4.72 2ncmA7 THR 63 HB -0.21 -0.01 -0.06 -0.04 4.32 3.99 2ncmA7 THR 63 HG23 -0.03 -0.04 -0.23 -0.04 1.22 0.88 2ncmA7 LEU 64 H -0.37 0.44 0.21 -0.55 8.37 8.10 2ncmA7 LEU 64 HA -0.95 0.17 0.91 -0.75 4.35 3.73 2ncmA7 LEU 64 HB2 -3.73 0.01 0.05 -0.04 1.64 -2.07 2ncmA7 LEU 64 HB3 -0.97 -0.04 0.25 -0.04 1.64 0.84 2ncmA7 LEU 64 HG -1.17 -0.03 -0.03 -0.04 1.64 0.37 2ncmA7 LEU 64 HD13 -0.88 -0.01 -0.05 -0.04 0.93 -0.05 2ncmA7 LEU 64 HD23 -0.54 0.04 -0.18 -0.04 0.89 0.16 2ncmA7 THR 65 H -0.40 0.50 0.15 -0.55 8.28 7.97 2ncmA7 THR 65 HA -0.13 0.14 0.73 -0.75 4.39 4.38 2ncmA7 THR 65 HB -0.38 -0.05 0.06 -0.04 4.32 3.91 2ncmA7 THR 65 HG23 0.08 -0.03 -0.09 -0.04 1.22 1.14 2ncmA7 ILE 66 H -0.15 0.19 0.04 -0.55 8.25 7.77 2ncmA7 ILE 66 HA -0.31 0.05 0.57 -0.75 4.18 3.73 2ncmA7 ILE 66 HB -0.08 0.06 0.15 -0.04 1.89 1.99 2ncmA7 ILE 66 HG12 -0.22 -0.01 -0.18 -0.04 1.49 1.04 2ncmA7 ILE 66 HG13 -0.26 0.09 -0.71 -0.04 1.21 0.29 2ncmA7 ILE 66 HG23 -0.04 -0.03 -0.20 -0.04 0.93 0.62 2ncmA7 ILE 66 HD13 -0.38 -0.02 -0.10 -0.04 0.88 0.35 2ncmA7 TYR 67 H -0.59 0.49 -0.04 -0.55 8.29 7.61 2ncmA7 TYR 67 HA -0.03 -0.03 0.36 -0.75 4.56 4.11 2ncmA7 TYR 67 HB2 -0.02 -0.11 0.22 -0.04 3.06 3.10 2ncmA7 TYR 67 HB3 -0.02 0.02 0.10 -0.04 2.98 3.04 2ncmA7 TYR 67 HD2 -0.03 -0.09 0.02 -0.04 7.15 7.01 2ncmA7 TYR 67 HE2 -0.05 -0.01 -0.03 -0.04 6.85 6.72 2ncmA7 ASN 68 H 0.15 0.07 0.02 -0.55 8.53 8.22 2ncmA7 ASN 68 HA 0.03 0.07 0.28 -0.75 4.76 4.39 2ncmA7 ASN 68 HB2 0.05 -0.02 0.14 -0.04 2.88 3.01 2ncmA7 ASN 68 HB3 0.03 -0.05 0.16 -0.04 2.79 2.89 2ncmA7 ASN 68 HD21 0.01 0.02 0.04 -0.04 7.03 7.06 2ncmA7 ASN 68 HD22 0.02 -0.01 0.04 -0.04 7.74 7.75 2ncmA7 ALA 69 H 0.00 0.44 0.33 -0.55 8.40 8.63 2ncmA7 ALA 69 HA 0.00 0.02 0.40 -0.75 4.34 4.01 2ncmA7 ALA 69 HB3 -0.03 0.09 0.05 -0.04 1.41 1.48 2ncmA7 ASN 70 H 0.01 0.25 0.15 -0.55 8.53 8.39 2ncmA7 ASN 70 HA -0.01 0.13 0.60 -0.75 4.76 4.73 2ncmA7 ASN 70 HB2 0.01 -0.09 -0.01 -0.04 2.88 2.75 2ncmA7 ASN 70 HB3 0.01 -0.04 0.11 -0.04 2.79 2.83 2ncmA7 ASN 70 HD21 0.01 0.03 -0.09 -0.04 7.03 6.93 2ncmA7 ASN 70 HD22 0.01 -0.07 0.03 -0.04 7.74 7.66 2ncmA7 ILE 71 H 0.01 0.19 0.09 -0.55 8.25 7.99 2ncmA7 ILE 71 HA 0.01 0.13 0.33 -0.75 4.18 3.90 2ncmA7 ILE 71 HB 0.02 0.11 0.08 -0.04 1.89 2.06 2ncmA7 ILE 71 HG12 0.01 -0.06 0.10 -0.04 1.49 1.50 2ncmA7 ILE 71 HG13 0.01 0.03 -0.07 -0.04 1.21 1.14 2ncmA7 ILE 71 HG23 0.03 0.03 0.01 -0.04 0.93 0.96 2ncmA7 ILE 71 HD13 0.02 0.02 -0.00 -0.04 0.88 0.88 2ncmA7 ASP 72 H 0.01 -0.05 -0.42 -0.55 8.40 7.39 2ncmA7 ASP 72 HA -0.00 0.16 0.41 -0.75 4.63 4.44 2ncmA7 ASP 72 HB2 0.01 -0.07 -0.01 -0.04 2.71 2.60 2ncmA7 ASP 72 HB3 -0.00 0.06 -0.04 -0.04 2.70 2.68 2ncmA7 ASP 73 H 0.02 0.02 -0.21 -0.55 8.40 7.68 2ncmA7 ASP 73 HA 0.03 0.04 0.34 -0.75 4.63 4.29 2ncmA7 ASP 73 HB2 0.06 -0.05 0.13 -0.04 2.71 2.80 2ncmA7 ASP 73 HB3 0.19 0.05 -0.02 -0.04 2.70 2.88 2ncmA7 ALA 74 H 0.03 0.15 -0.40 -0.55 8.40 7.63 2ncmA7 ALA 74 HA 0.08 0.00 0.16 -0.75 4.34 3.83 2ncmA7 ALA 74 HB3 0.03 -0.09 0.14 -0.04 1.41 1.45 2ncmA7 GLY 75 H 0.06 0.23 0.46 -0.55 8.43 8.63 2ncmA7 GLY 75 HA2 -0.03 -0.01 0.46 -0.51 4.01 3.93 2ncmA7 GLY 75 HA3 -0.12 0.05 0.41 -0.51 4.01 3.84 2ncmA7 ILE 76 H -0.05 0.15 0.20 -0.55 8.25 7.99 2ncmA7 ILE 76 HA 0.02 0.21 0.74 -0.75 4.18 4.40 2ncmA7 ILE 76 HB -0.02 0.01 0.23 -0.04 1.89 2.07 2ncmA7 ILE 76 HG12 0.01 -0.06 -0.02 -0.04 1.49 1.38 2ncmA7 ILE 76 HG13 -0.01 -0.02 0.09 -0.04 1.21 1.23 2ncmA7 ILE 76 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 2ncmA7 ILE 76 HD13 0.00 0.00 0.00 -0.04 0.88 0.85 2ncmA7 TYR 77 H 0.20 0.43 0.47 -0.55 8.29 8.84 2ncmA7 TYR 77 HA 0.08 0.13 0.55 -0.75 4.56 4.57 2ncmA7 TYR 77 HB2 0.01 0.01 0.14 -0.04 3.06 3.17 2ncmA7 TYR 77 HB3 0.35 -0.06 0.10 -0.04 2.98 3.32 2ncmA7 TYR 77 HD2 -0.06 0.04 0.09 -0.04 7.15 7.19 2ncmA7 TYR 77 HE2 -0.07 -0.03 0.02 -0.04 6.85 6.72 2ncmA7 LYS 78 H 0.40 0.18 0.24 -0.55 8.42 8.69 2ncmA7 LYS 78 HA -0.01 0.25 1.01 -0.75 4.32 4.81 2ncmA7 LYS 78 HB2 0.17 0.18 0.01 -0.04 1.87 2.19 2ncmA7 LYS 78 HB3 0.26 -0.16 -0.06 -0.04 1.79 1.79 2ncmA7 LYS 78 HG2 -0.00 -0.12 0.03 -0.04 1.46 1.32 2ncmA7 LYS 78 HG3 -0.00 0.19 0.23 -0.04 1.46 1.84 2ncmA7 LYS 78 HD2 -0.09 -0.06 -0.07 -0.04 1.69 1.42 2ncmA7 LYS 78 HD3 -0.04 -0.02 -0.07 -0.04 1.68 1.51 2ncmA7 LYS 78 HE2 0.02 -0.02 -0.10 -0.04 2.99 2.85 2ncmA7 LYS 78 HE3 -0.04 -0.04 -0.07 -0.04 2.99 2.80 2ncmA7 CYS 79 H -0.21 0.52 0.11 -0.55 8.50 8.37 2ncmA7 CYS 79 HA -0.94 0.40 1.00 -0.75 4.58 4.28 2ncmA7 CYS 79 HB2 -1.37 -0.01 -0.19 -0.04 2.97 1.35 2ncmA7 CYS 79 HB3 -0.43 -0.07 0.05 -0.04 2.97 2.47 2ncmA7 VAL 80 H -0.09 0.30 -0.03 -0.55 8.24 7.87 2ncmA7 VAL 80 HA -0.02 0.10 0.88 -0.75 4.13 4.33 2ncmA7 VAL 80 HB 0.28 -0.04 -0.08 -0.04 2.12 2.25 2ncmA7 VAL 80 HG13 0.04 0.01 -0.25 -0.04 0.97 0.73 2ncmA7 VAL 80 HG23 0.14 -0.01 -0.17 -0.04 0.95 0.87 2ncmA7 VAL 81 H -0.01 0.45 0.11 -0.55 8.24 8.24 2ncmA7 VAL 81 HA 0.03 0.28 0.97 -0.75 4.13 4.66 2ncmA7 VAL 81 HB -0.01 0.23 0.18 -0.04 2.12 2.49 2ncmA7 VAL 81 HG13 0.02 -0.05 -0.03 -0.04 0.97 0.86 2ncmA7 VAL 81 HG23 0.01 0.01 -0.02 -0.04 0.95 0.91 2ncmA7 THR 82 H 0.03 0.34 0.23 -0.55 8.28 8.32 2ncmA7 THR 82 HA 0.01 0.12 0.85 -0.75 4.39 4.62 2ncmA7 THR 82 HB 0.02 0.03 -0.11 -0.04 4.32 4.21 2ncmA7 THR 82 HG23 0.02 0.04 -0.15 -0.04 1.22 1.09 2ncmA7 ALA 83 H 0.01 0.15 -0.25 -0.55 8.40 7.75 2ncmA7 ALA 83 HA 0.01 0.31 0.78 -0.75 4.34 4.68 2ncmA7 ALA 83 HB3 0.00 -0.10 0.18 -0.04 1.41 1.44 2ncmA7 GLU 84 H 0.00 0.14 0.23 -0.55 8.60 8.43 2ncmA7 GLU 84 HA -0.00 0.17 0.45 -0.75 4.29 4.15 2ncmA7 GLU 84 HB2 -0.00 0.02 0.22 -0.04 2.09 2.29 2ncmA7 GLU 84 HB3 -0.00 -0.08 0.10 -0.04 1.99 1.97 2ncmA7 GLU 84 HG2 -0.00 -0.00 -0.07 -0.04 2.34 2.23 2ncmA7 GLU 84 HG3 -0.00 0.05 0.08 -0.04 2.34 2.42 2ncmA7 ASP 85 H 0.00 -0.05 -0.04 -0.55 8.40 7.76 2ncmA7 ASP 85 HA -0.00 0.22 0.68 -0.75 4.63 4.78 2ncmA7 ASP 85 HB2 -0.00 0.06 0.02 -0.04 2.71 2.75 2ncmA7 ASP 85 HB3 -0.00 0.02 0.05 -0.04 2.70 2.74 2ncmA7 GLY 86 H 0.00 -0.13 -0.12 -0.55 8.43 7.64 2ncmA7 GLY 86 HA2 0.00 0.14 0.18 -0.51 4.01 3.82 2ncmA7 GLY 86 HA3 0.00 0.15 0.45 -0.51 4.01 4.10 2ncmA7 THR 87 H 0.00 -0.03 0.07 -0.55 8.28 7.77 2ncmA7 THR 87 HA -0.00 0.09 0.41 -0.75 4.39 4.13 2ncmA7 THR 87 HB 0.00 -0.08 0.17 -0.04 4.32 4.37 2ncmA7 THR 87 HG23 -0.00 0.03 -0.12 -0.04 1.22 1.09 2ncmA7 GLN 88 H -0.00 0.17 0.31 -0.55 8.47 8.40 2ncmA7 GLN 88 HA 0.01 0.11 1.02 -0.75 4.36 4.75 2ncmA7 GLN 88 HB2 0.01 0.04 -0.05 -0.04 2.15 2.11 2ncmA7 GLN 88 HB3 0.02 -0.10 0.07 -0.04 2.02 1.97 2ncmA7 GLN 88 HG2 0.00 0.17 0.13 -0.04 2.40 2.66 2ncmA7 GLN 88 HG3 -0.01 -0.08 0.18 -0.04 2.39 2.45 2ncmA7 GLN 88 HE21 0.03 0.03 -0.13 -0.04 6.97 6.86 2ncmA7 GLN 88 HE22 0.03 -0.04 -0.11 -0.04 7.69 7.52 2ncmA7 SER 89 H -0.00 0.34 0.13 -0.55 8.46 8.39 2ncmA7 SER 89 HA -0.01 0.10 0.97 -0.75 4.49 4.79 2ncmA7 SER 89 HB2 -0.00 -0.12 -0.02 -0.04 3.95 3.76 2ncmA7 SER 89 HB3 -0.01 0.02 0.12 -0.04 3.93 4.01 2ncmA7 GLU 90 H -0.02 0.12 0.15 -0.55 8.60 8.31 2ncmA7 GLU 90 HA -0.05 0.24 1.08 -0.75 4.29 4.81 2ncmA7 GLU 90 HB2 -0.04 -0.05 0.02 -0.04 2.09 1.98 2ncmA7 GLU 90 HB3 -0.03 -0.05 -0.02 -0.04 1.99 1.86 2ncmA7 GLU 90 HG2 -0.04 -0.03 0.03 -0.04 2.34 2.27 2ncmA7 GLU 90 HG3 -0.04 0.04 -0.21 -0.04 2.34 2.09 2ncmA7 ALA 91 H -0.09 0.23 0.22 -0.55 8.40 8.21 2ncmA7 ALA 91 HA -0.04 0.14 0.63 -0.75 4.34 4.32 2ncmA7 ALA 91 HB3 -0.07 0.00 -0.11 -0.04 1.41 1.19 2ncmA7 THR 92 H -0.02 0.24 0.23 -0.55 8.28 8.18 2ncmA7 THR 92 HA -0.01 0.25 0.86 -0.75 4.39 4.73 2ncmA7 THR 92 HB 0.01 -0.01 -0.04 -0.04 4.32 4.24 2ncmA7 THR 92 HG23 -0.01 0.06 -0.06 -0.04 1.22 1.18 2ncmA7 VAL 93 H 0.05 0.55 0.11 -0.55 8.24 8.40 2ncmA7 VAL 93 HA 0.04 0.25 0.91 -0.75 4.13 4.57 2ncmA7 VAL 93 HB 0.08 -0.04 -0.25 -0.04 2.12 1.87 2ncmA7 VAL 93 HG13 -0.05 -0.01 -0.05 -0.04 0.97 0.82 2ncmA7 VAL 93 HG23 0.02 0.05 -0.27 -0.04 0.95 0.71 2ncmA7 ASN 94 H 0.04 0.45 0.23 -0.55 8.53 8.70 2ncmA7 ASN 94 HA 0.03 0.01 0.49 -0.75 4.76 4.54 2ncmA7 ASN 94 HB2 0.03 0.02 0.14 -0.04 2.88 3.04 2ncmA7 ASN 94 HB3 0.05 -0.07 0.20 -0.04 2.79 2.93 2ncmA7 ASN 94 HD21 0.05 -0.06 -0.25 -0.04 7.03 6.73 2ncmA7 ASN 94 HD22 0.04 0.01 -0.14 -0.04 7.74 7.60 2ncmA7 VAL 95 H 0.04 0.45 0.23 -0.55 8.24 8.41 2ncmA7 VAL 95 HA 0.09 0.08 0.85 -0.75 4.13 4.39 2ncmA7 VAL 95 HB 0.21 0.06 0.32 -0.04 2.12 2.67 2ncmA7 VAL 95 HG13 0.14 0.02 -0.08 -0.04 0.97 1.02 2ncmA7 VAL 95 HG23 -0.67 0.04 -0.01 -0.04 0.95 0.27 2ncmA7 LYS 96 H 0.11 0.46 0.09 -0.55 8.42 8.53 2ncmA7 LYS 96 HA 0.08 0.17 0.83 -0.75 4.32 4.65 2ncmA7 LYS 96 HB2 0.15 -0.00 -0.09 -0.04 1.87 1.88 2ncmA7 LYS 96 HB3 0.29 -0.04 -0.10 -0.04 1.79 1.90 2ncmA7 LYS 96 HG2 0.12 0.03 0.01 -0.04 1.46 1.58 2ncmA7 LYS 96 HG3 0.09 0.01 -0.19 -0.04 1.46 1.33 2ncmA7 LYS 96 HD2 0.20 -0.02 -0.08 -0.04 1.69 1.75 2ncmA7 LYS 96 HD3 0.09 0.01 -0.06 -0.04 1.68 1.68 2ncmA7 LYS 96 HE2 0.11 -0.01 -0.13 -0.04 2.99 2.93 2ncmA7 LYS 96 HE3 0.07 -0.01 -0.07 -0.04 2.99 2.94 2ncmA7 ILE 97 H 0.08 0.26 0.17 -0.55 8.25 8.21 2ncmA7 ILE 97 HA -0.43 0.44 0.77 -0.75 4.18 4.21 2ncmA7 ILE 97 HB -0.02 -0.06 -0.24 -0.04 1.89 1.52 2ncmA7 ILE 97 HG12 -0.06 0.26 -0.29 -0.04 1.49 1.37 2ncmA7 ILE 97 HG13 0.02 -0.08 -0.62 -0.04 1.21 0.49 2ncmA7 ILE 97 HG23 -0.12 -0.04 -0.47 -0.04 0.93 0.25 2ncmA7 ILE 97 HD13 0.02 -0.07 -0.17 -0.04 0.88 0.62 2ncmA7 PHE 98 H -0.71 0.51 0.29 -0.55 8.34 7.88 2ncmA7 PHE 98 HA 0.01 0.10 0.83 -0.75 4.62 4.82 2ncmA7 PHE 98 HB2 0.01 -0.01 -0.05 -0.04 3.15 3.06 2ncmA7 PHE 98 HB3 0.01 0.07 0.02 -0.04 3.06 3.12 2ncmA7 PHE 98 HD2 0.01 0.00 -0.22 -0.04 7.28 7.03 2ncmA7 PHE 98 HE2 0.01 -0.02 -0.17 -0.04 7.38 7.16 2ncmA7 PHE 98 HZ 0.01 0.02 -0.26 -0.04 7.32 7.04 2ncmA7 GLN 99 H 0.11 0.19 0.08 -0.55 8.47 8.30 2ncmA7 GLN 99 HA 0.04 0.13 0.62 -0.75 4.36 4.39 2ncmA7 GLN 99 HB2 0.03 0.08 0.10 -0.04 2.15 2.32 2ncmA7 GLN 99 HB3 0.03 -0.05 0.05 -0.04 2.02 2.01 2ncmA7 GLN 99 HG2 0.05 -0.02 0.11 -0.04 2.40 2.50 2ncmA7 GLN 99 HG3 0.05 0.04 0.09 -0.04 2.39 2.54 2ncmA7 GLN 99 HE21 0.02 -0.07 0.05 -0.04 6.97 6.93 2ncmA7 GLN 99 HE22 0.02 0.03 0.03 -0.04 7.69 7.74