============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 3 0.900 22.325 -7.812 -39.676 -99.200 -91.000 HIS 6 0.900 16.460 -15.903 -33.783 -99.200 -91.000 PHE 25 1.000 7.475 5.229 -9.028 -99.200 -91.000 PHE 38 1.000 0.974 -6.776 -10.047 -99.200 -91.000 PHE 46 1.000 6.849 -7.548 -11.429 -99.200 -91.000 TYR 72 0.840 23.506 1.734 -6.932 -99.200 -91.000 PHE 74 1.000 15.917 0.240 -8.510 -99.200 -91.000 HIS 79 0.900 9.917 -3.856 -0.445 -99.200 -91.000 PHE 89 1.000 17.976 7.160 -7.178 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n7tA15 GLY 1 HA2 0.02 0.02 0.18 -0.51 4.01 3.72 1n7tA15 GLY 1 HA3 0.02 -0.03 0.13 -0.51 4.01 3.61 1n7tA15 SER 2 H 0.04 0.12 0.11 -0.55 8.46 8.18 1n7tA15 SER 2 HA 0.01 0.15 0.69 -0.75 4.49 4.58 1n7tA15 SER 2 HB2 0.02 -0.02 0.07 -0.04 3.95 3.99 1n7tA15 SER 2 HB3 0.05 -0.05 0.07 -0.04 3.93 3.97 1n7tA15 HIS 3 H 0.13 0.01 0.01 -0.55 8.41 8.02 1n7tA15 HIS 3 HA -0.01 0.06 0.41 -0.75 4.63 4.34 1n7tA15 HIS 3 HB2 -0.01 0.00 0.09 -0.04 3.26 3.30 1n7tA15 HIS 3 HB3 -0.02 0.03 -0.12 -0.04 3.20 3.05 1n7tA15 HIS 3 HD2 -0.01 0.00 0.00 -0.04 6.97 6.92 1n7tA15 HIS 3 HE1 -0.01 0.02 0.04 -0.04 7.75 7.75 1n7tA15 MET 4 H -0.11 0.02 0.12 -0.55 8.47 7.95 1n7tA15 MET 4 HA 0.01 0.23 0.67 -0.75 4.52 4.67 1n7tA15 MET 4 HB2 -0.02 -0.11 0.15 -0.04 2.15 2.13 1n7tA15 MET 4 HB3 0.00 0.11 -0.02 -0.04 2.03 2.09 1n7tA15 MET 4 HG2 -0.03 0.05 -0.01 -0.04 2.63 2.60 1n7tA15 MET 4 HG3 -0.11 -0.03 0.00 -0.04 2.56 2.38 1n7tA15 MET 4 HE3 -0.12 -0.02 0.03 -0.04 2.10 1.96 1n7tA15 GLY 5 H 0.10 0.03 0.06 -0.55 8.43 8.08 1n7tA15 GLY 5 HA2 -0.02 -0.02 0.34 -0.51 4.01 3.80 1n7tA15 GLY 5 HA3 -0.04 0.15 0.68 -0.51 4.01 4.29 1n7tA15 HIS 6 H 0.04 0.28 0.06 -0.55 8.41 8.24 1n7tA15 HIS 6 HA 0.02 0.11 0.57 -0.75 4.63 4.57 1n7tA15 HIS 6 HB2 0.01 0.05 0.03 -0.04 3.26 3.32 1n7tA15 HIS 6 HB3 0.01 0.00 0.08 -0.04 3.20 3.25 1n7tA15 HIS 6 HD2 0.01 -0.01 0.03 -0.04 6.97 6.96 1n7tA15 HIS 6 HE1 0.01 0.00 -0.01 -0.04 7.75 7.71 1n7tA15 GLU 7 H 0.15 0.10 0.11 -0.55 8.60 8.42 1n7tA15 GLU 7 HA 0.04 0.10 0.57 -0.75 4.29 4.25 1n7tA15 GLU 7 HB2 0.05 -0.03 0.13 -0.04 2.09 2.19 1n7tA15 GLU 7 HB3 0.03 0.06 -0.07 -0.04 1.99 1.97 1n7tA15 GLU 7 HG2 0.03 0.02 -0.00 -0.04 2.34 2.35 1n7tA15 GLU 7 HG3 0.04 0.04 -0.04 -0.04 2.34 2.34 1n7tA15 LEU 8 H 0.03 0.17 0.13 -0.55 8.37 8.14 1n7tA15 LEU 8 HA 0.02 0.06 0.47 -0.75 4.35 4.15 1n7tA15 LEU 8 HB2 0.01 -0.01 0.22 -0.04 1.64 1.81 1n7tA15 LEU 8 HB3 0.01 0.01 0.04 -0.04 1.64 1.65 1n7tA15 LEU 8 HG 0.01 0.01 0.01 -0.04 1.64 1.63 1n7tA15 LEU 8 HD13 0.02 0.01 -0.07 -0.04 0.93 0.84 1n7tA15 LEU 8 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.81 1n7tA15 ALA 9 H 0.01 0.24 0.19 -0.55 8.40 8.29 1n7tA15 ALA 9 HA 0.01 0.13 0.72 -0.75 4.34 4.45 1n7tA15 ALA 9 HB3 0.00 -0.00 0.17 -0.04 1.41 1.54 1n7tA15 LYS 10 H 0.00 0.49 -0.10 -0.55 8.42 8.26 1n7tA15 LYS 10 HA 0.00 0.19 0.52 -0.75 4.32 4.28 1n7tA15 LYS 10 HB2 0.00 -0.05 -0.46 -0.04 1.87 1.32 1n7tA15 LYS 10 HB3 -0.00 -0.02 -0.14 -0.04 1.79 1.59 1n7tA15 LYS 10 HG2 -0.00 -0.04 -0.02 -0.04 1.46 1.36 1n7tA15 LYS 10 HG3 0.00 0.02 0.15 -0.04 1.46 1.59 1n7tA15 LYS 10 HD2 0.01 0.05 0.27 -0.04 1.69 1.98 1n7tA15 LYS 10 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1n7tA15 LYS 10 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1n7tA15 LYS 10 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.91 1n7tA15 GLN 11 H -0.01 0.19 0.19 -0.55 8.47 8.30 1n7tA15 GLN 11 HA -0.01 0.16 0.83 -0.75 4.36 4.58 1n7tA15 GLN 11 HB2 -0.01 -0.12 0.12 -0.04 2.15 2.09 1n7tA15 GLN 11 HB3 -0.01 0.03 -0.02 -0.04 2.02 1.98 1n7tA15 GLN 11 HG2 -0.01 0.04 0.01 -0.04 2.40 2.40 1n7tA15 GLN 11 HG3 -0.00 0.01 -0.59 -0.04 2.39 1.76 1n7tA15 GLN 11 HE21 -0.00 0.02 -0.11 -0.04 6.97 6.84 1n7tA15 GLN 11 HE22 -0.00 0.02 -0.07 -0.04 7.69 7.59 1n7tA15 GLU 12 H -0.02 0.21 0.09 -0.55 8.60 8.34 1n7tA15 GLU 12 HA -0.03 0.32 1.09 -0.75 4.29 4.92 1n7tA15 GLU 12 HB2 -0.02 -0.02 0.12 -0.04 2.09 2.14 1n7tA15 GLU 12 HB3 -0.03 0.01 0.03 -0.04 1.99 1.96 1n7tA15 GLU 12 HG2 -0.02 -0.01 -0.07 -0.04 2.34 2.21 1n7tA15 GLU 12 HG3 -0.02 0.07 -0.03 -0.04 2.34 2.31 1n7tA15 ILE 13 H -0.04 0.52 0.25 -0.55 8.25 8.43 1n7tA15 ILE 13 HA -0.03 0.17 0.96 -0.75 4.18 4.52 1n7tA15 ILE 13 HB -0.03 0.10 0.09 -0.04 1.89 2.01 1n7tA15 ILE 13 HG12 -0.05 -0.05 -0.08 -0.04 1.49 1.28 1n7tA15 ILE 13 HG13 -0.04 0.06 -0.09 -0.04 1.21 1.11 1n7tA15 ILE 13 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.76 1n7tA15 ILE 13 HD13 -0.03 0.01 -0.21 -0.04 0.88 0.61 1n7tA15 ARG 14 H -0.04 0.14 0.20 -0.55 8.46 8.21 1n7tA15 ARG 14 HA -0.06 0.32 1.11 -0.75 4.34 4.96 1n7tA15 ARG 14 HB2 -0.04 -0.05 0.02 -0.04 1.90 1.79 1n7tA15 ARG 14 HB3 -0.04 -0.01 -0.04 -0.04 1.80 1.66 1n7tA15 ARG 14 HG2 -0.06 0.08 0.02 -0.04 1.67 1.67 1n7tA15 ARG 14 HG3 -0.06 -0.05 -0.17 -0.04 1.67 1.36 1n7tA15 ARG 14 HD2 -0.05 -0.01 -0.08 -0.04 3.22 3.04 1n7tA15 ARG 14 HD3 -0.06 -0.03 -0.11 -0.04 3.22 2.98 1n7tA15 VAL 15 H -0.06 0.56 0.37 -0.55 8.24 8.56 1n7tA15 VAL 15 HA -0.04 0.16 0.82 -0.75 4.13 4.31 1n7tA15 VAL 15 HB -0.08 -0.05 -0.04 -0.04 2.12 1.91 1n7tA15 VAL 15 HG13 -0.05 0.01 -0.11 -0.04 0.97 0.77 1n7tA15 VAL 15 HG23 -0.08 0.02 -0.39 -0.04 0.95 0.46 1n7tA15 ARG 16 H -0.02 0.21 0.12 -0.55 8.46 8.22 1n7tA15 ARG 16 HA -0.02 0.25 0.97 -0.75 4.34 4.79 1n7tA15 ARG 16 HB2 -0.02 -0.03 -0.03 -0.04 1.90 1.78 1n7tA15 ARG 16 HB3 -0.01 0.03 0.16 -0.04 1.80 1.94 1n7tA15 ARG 16 HG2 -0.01 -0.01 -0.07 -0.04 1.67 1.54 1n7tA15 ARG 16 HG3 -0.01 -0.00 -0.16 -0.04 1.67 1.46 1n7tA15 ARG 16 HD2 -0.03 -0.02 -0.11 -0.04 3.22 3.02 1n7tA15 ARG 16 HD3 -0.03 0.02 -0.15 -0.04 3.22 3.02 1n7tA15 VAL 17 H 0.02 0.54 0.25 -0.55 8.24 8.49 1n7tA15 VAL 17 HA 0.05 0.23 0.98 -0.75 4.13 4.64 1n7tA15 VAL 17 HB 0.15 -0.02 0.10 -0.04 2.12 2.30 1n7tA15 VAL 17 HG13 0.19 0.04 -0.08 -0.04 0.97 1.07 1n7tA15 VAL 17 HG23 0.10 -0.01 -0.18 -0.04 0.95 0.82 1n7tA15 GLU 18 H 0.04 0.17 0.19 -0.55 8.60 8.45 1n7tA15 GLU 18 HA 0.03 0.15 0.56 -0.75 4.29 4.26 1n7tA15 GLU 18 HB2 0.02 0.02 0.07 -0.04 2.09 2.16 1n7tA15 GLU 18 HB3 0.02 -0.01 -0.08 -0.04 1.99 1.87 1n7tA15 GLU 18 HG2 0.01 0.01 -0.05 -0.04 2.34 2.27 1n7tA15 GLU 18 HG3 0.01 -0.04 -0.13 -0.04 2.34 2.13 1n7tA15 LYS 19 H 0.03 0.06 -0.02 -0.55 8.42 7.93 1n7tA15 LYS 19 HA 0.02 0.13 0.50 -0.75 4.32 4.22 1n7tA15 LYS 19 HB2 0.04 0.31 0.19 -0.04 1.87 2.37 1n7tA15 LYS 19 HB3 0.02 -0.10 0.23 -0.04 1.79 1.91 1n7tA15 LYS 19 HG2 0.03 0.11 0.03 -0.04 1.46 1.58 1n7tA15 LYS 19 HG3 0.01 0.06 -0.05 -0.04 1.46 1.43 1n7tA15 LYS 19 HD2 -0.00 -0.18 0.01 -0.04 1.69 1.47 1n7tA15 LYS 19 HD3 0.02 -0.03 -0.27 -0.04 1.68 1.37 1n7tA15 LYS 19 HE2 0.09 -0.13 -0.09 -0.04 2.99 2.82 1n7tA15 LYS 19 HE3 0.08 0.20 -0.10 -0.04 2.99 3.13 1n7tA15 ASP 20 H 0.02 0.42 -0.36 -0.55 8.40 7.93 1n7tA15 ASP 20 HA 0.01 0.20 0.76 -0.75 4.63 4.85 1n7tA15 ASP 20 HB2 0.01 -0.06 -0.26 -0.04 2.71 2.36 1n7tA15 ASP 20 HB3 0.01 -0.00 0.13 -0.04 2.70 2.80 1n7tA15 PRO 21 HA 0.00 0.14 0.24 -0.51 4.44 4.31 1n7tA15 PRO 21 HB2 -0.00 0.03 -0.08 -0.04 2.28 2.19 1n7tA15 PRO 21 HB3 0.00 0.03 0.06 -0.04 2.02 2.08 1n7tA15 PRO 21 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 1n7tA15 PRO 21 HG3 0.00 0.03 0.03 -0.04 2.03 2.06 1n7tA15 PRO 21 HD2 0.00 -0.04 0.21 -0.04 3.68 3.81 1n7tA15 PRO 21 HD3 0.01 0.19 0.51 -0.04 3.65 4.32 1n7tA15 GLU 22 H 0.00 0.22 -0.10 -0.55 8.60 8.17 1n7tA15 GLU 22 HA -0.01 0.30 0.74 -0.75 4.29 4.56 1n7tA15 GLU 22 HB2 -0.03 -0.03 -0.05 -0.04 2.09 1.94 1n7tA15 GLU 22 HB3 -0.06 -0.14 0.14 -0.04 1.99 1.89 1n7tA15 GLU 22 HG2 -0.02 0.20 -0.08 -0.04 2.34 2.40 1n7tA15 GLU 22 HG3 -0.01 -0.08 -0.44 -0.04 2.34 1.76 1n7tA15 LEU 23 H -0.09 0.13 0.11 -0.55 8.37 7.98 1n7tA15 LEU 23 HA 0.03 0.27 0.41 -0.75 4.35 4.31 1n7tA15 LEU 23 HB2 -0.45 -0.11 0.18 -0.04 1.64 1.22 1n7tA15 LEU 23 HB3 -0.34 0.00 -0.04 -0.04 1.64 1.22 1n7tA15 LEU 23 HG 0.02 0.11 -0.09 -0.04 1.64 1.64 1n7tA15 LEU 23 HD13 -0.09 0.04 -0.00 -0.04 0.93 0.83 1n7tA15 LEU 23 HD23 0.09 -0.00 -0.06 -0.04 0.89 0.88 1n7tA15 GLY 24 H -0.16 0.01 0.06 -0.55 8.43 7.80 1n7tA15 GLY 24 HA2 0.01 -0.02 0.27 -0.51 4.01 3.76 1n7tA15 GLY 24 HA3 0.08 0.22 0.92 -0.51 4.01 4.71 1n7tA15 PHE 25 H -0.27 0.07 0.14 -0.55 8.34 7.73 1n7tA15 PHE 25 HA 0.03 0.11 0.61 -0.75 4.62 4.62 1n7tA15 PHE 25 HB2 0.02 0.09 0.06 -0.04 3.15 3.28 1n7tA15 PHE 25 HB3 0.02 0.19 -0.17 -0.04 3.06 3.06 1n7tA15 PHE 25 HD2 0.02 0.08 -0.46 -0.04 7.28 6.88 1n7tA15 PHE 25 HE2 0.03 0.01 -0.16 -0.04 7.38 7.21 1n7tA15 PHE 25 HZ 0.03 0.01 -0.11 -0.04 7.32 7.21 1n7tA15 SER 26 H 0.19 0.37 0.21 -0.55 8.46 8.68 1n7tA15 SER 26 HA 0.03 0.14 0.87 -0.75 4.49 4.78 1n7tA15 SER 26 HB2 0.10 0.06 0.01 -0.04 3.95 4.07 1n7tA15 SER 26 HB3 0.06 0.01 0.04 -0.04 3.93 4.00 1n7tA15 ILE 27 H 0.08 0.16 0.21 -0.55 8.25 8.16 1n7tA15 ILE 27 HA 0.14 0.36 1.02 -0.75 4.18 4.96 1n7tA15 ILE 27 HB 0.07 -0.02 0.02 -0.04 1.89 1.92 1n7tA15 ILE 27 HG12 0.00 0.01 0.03 -0.04 1.49 1.50 1n7tA15 ILE 27 HG13 -0.08 -0.04 -0.05 -0.04 1.21 1.01 1n7tA15 ILE 27 HG23 0.26 0.02 -0.24 -0.04 0.93 0.93 1n7tA15 ILE 27 HD13 -0.09 0.00 -0.18 -0.04 0.88 0.57 1n7tA15 SER 28 H 0.13 0.35 0.38 -0.55 8.46 8.77 1n7tA15 SER 28 HA 0.30 0.11 0.77 -0.75 4.49 4.91 1n7tA15 SER 28 HB2 0.20 0.12 0.07 -0.04 3.95 4.29 1n7tA15 SER 28 HB3 0.19 0.05 -0.13 -0.04 3.93 4.00 1n7tA15 GLY 29 H 0.23 0.14 -0.02 -0.55 8.43 8.24 1n7tA15 GLY 29 HA2 0.18 -0.08 0.28 -0.51 4.01 3.87 1n7tA15 GLY 29 HA3 0.18 0.63 1.03 -0.51 4.01 5.35 1n7tA15 GLY 30 H 0.06 0.25 -0.01 -0.55 8.43 8.19 1n7tA15 GLY 30 HA2 -0.00 0.17 0.33 -0.51 4.01 3.99 1n7tA15 GLY 30 HA3 0.10 -0.25 0.50 -0.51 4.01 3.85 1n7tA15 VAL 31 H 0.05 -0.06 0.10 -0.55 8.24 7.78 1n7tA15 VAL 31 HA 0.03 0.18 0.67 -0.75 4.13 4.26 1n7tA15 VAL 31 HB 0.01 -0.08 -0.05 -0.04 2.12 1.96 1n7tA15 VAL 31 HG13 0.01 0.02 -0.06 -0.04 0.97 0.91 1n7tA15 VAL 31 HG23 0.00 0.08 -0.38 -0.04 0.95 0.61 1n7tA15 GLY 32 H 0.04 0.23 0.09 -0.55 8.43 8.24 1n7tA15 GLY 32 HA2 0.02 0.09 0.34 -0.51 4.01 3.95 1n7tA15 GLY 32 HA3 0.01 0.17 0.78 -0.51 4.01 4.47 1n7tA15 GLY 33 H 0.04 0.02 0.03 -0.55 8.43 7.97 1n7tA15 GLY 33 HA2 -0.02 0.23 0.70 -0.51 4.01 4.41 1n7tA15 GLY 33 HA3 -0.01 -0.14 0.43 -0.51 4.01 3.78 1n7tA15 ARG 34 H -0.20 0.05 0.17 -0.55 8.46 7.93 1n7tA15 ARG 34 HA -0.06 0.09 0.40 -0.75 4.34 4.03 1n7tA15 ARG 34 HB2 -0.15 -0.06 0.15 -0.04 1.90 1.80 1n7tA15 ARG 34 HB3 -0.06 0.09 0.13 -0.04 1.80 1.91 1n7tA15 ARG 34 HG2 -0.24 -0.11 0.14 -0.04 1.67 1.42 1n7tA15 ARG 34 HG3 -0.26 0.01 0.09 -0.04 1.67 1.47 1n7tA15 ARG 34 HD2 -0.08 0.01 0.05 -0.04 3.22 3.16 1n7tA15 ARG 34 HD3 -0.06 0.06 0.08 -0.04 3.22 3.26 1n7tA15 GLY 35 H 0.03 -0.11 -0.38 -0.55 8.43 7.42 1n7tA15 GLY 35 HA2 0.07 0.01 0.35 -0.51 4.01 3.93 1n7tA15 GLY 35 HA3 0.04 0.22 0.53 -0.51 4.01 4.29 1n7tA15 ASN 36 H 0.10 0.25 0.18 -0.55 8.53 8.51 1n7tA15 ASN 36 HA 0.16 0.23 0.91 -0.75 4.76 5.30 1n7tA15 ASN 36 HB2 0.21 -0.10 -0.01 -0.04 2.88 2.94 1n7tA15 ASN 36 HB3 0.27 -0.03 -0.19 -0.04 2.79 2.79 1n7tA15 ASN 36 HD21 0.09 -0.14 0.17 -0.04 7.03 7.12 1n7tA15 ASN 36 HD22 0.15 0.36 0.21 -0.04 7.74 8.43 1n7tA15 PRO 37 HA -0.04 0.18 0.51 -0.51 4.44 4.58 1n7tA15 PRO 37 HB2 -0.18 0.04 0.16 -0.04 2.28 2.26 1n7tA15 PRO 37 HB3 -0.06 0.04 0.03 -0.04 2.02 1.99 1n7tA15 PRO 37 HG2 -0.27 0.05 -0.04 -0.04 2.03 1.72 1n7tA15 PRO 37 HG3 -0.04 0.05 0.02 -0.04 2.03 2.02 1n7tA15 PRO 37 HD2 0.30 0.06 0.08 -0.04 3.68 4.07 1n7tA15 PRO 37 HD3 0.11 0.18 0.16 -0.04 3.65 4.07 1n7tA15 PHE 38 H 0.10 0.02 -0.59 -0.55 8.34 7.31 1n7tA15 PHE 38 HA -0.14 0.22 0.82 -0.75 4.62 4.76 1n7tA15 PHE 38 HB2 -0.64 -0.07 0.02 -0.04 3.15 2.42 1n7tA15 PHE 38 HB3 -0.48 0.04 -0.06 -0.04 3.06 2.52 1n7tA15 PHE 38 HD2 -0.14 -0.03 -0.05 -0.04 7.28 7.02 1n7tA15 PHE 38 HE2 -0.02 0.01 -0.06 -0.04 7.38 7.28 1n7tA15 PHE 38 HZ 0.00 0.12 -0.01 -0.04 7.32 7.39 1n7tA15 ARG 39 H -0.05 0.10 0.04 -0.55 8.46 8.00 1n7tA15 ARG 39 HA -0.01 0.25 0.92 -0.75 4.34 4.75 1n7tA15 ARG 39 HB2 0.04 0.13 0.11 -0.04 1.90 2.14 1n7tA15 ARG 39 HB3 0.06 -0.18 0.08 -0.04 1.80 1.71 1n7tA15 ARG 39 HG2 -0.08 0.13 -0.41 -0.04 1.67 1.28 1n7tA15 ARG 39 HG3 -0.09 -0.02 -0.10 -0.04 1.67 1.42 1n7tA15 ARG 39 HD2 0.09 0.00 -0.03 -0.04 3.22 3.24 1n7tA15 ARG 39 HD3 0.08 -0.09 0.01 -0.04 3.22 3.18 1n7tA15 PRO 40 HA 0.02 0.19 0.55 -0.51 4.44 4.69 1n7tA15 PRO 40 HB2 0.01 0.04 -0.02 -0.04 2.28 2.27 1n7tA15 PRO 40 HB3 0.00 0.07 0.05 -0.04 2.02 2.10 1n7tA15 PRO 40 HG2 0.02 -0.04 0.12 -0.04 2.03 2.09 1n7tA15 PRO 40 HG3 0.01 0.10 0.07 -0.04 2.03 2.16 1n7tA15 PRO 40 HD2 0.02 0.02 0.24 -0.04 3.68 3.92 1n7tA15 PRO 40 HD3 0.00 0.26 0.18 -0.04 3.65 4.05 1n7tA15 ASP 41 H 0.04 0.11 0.07 -0.55 8.40 8.07 1n7tA15 ASP 41 HA 0.04 0.21 0.68 -0.75 4.63 4.80 1n7tA15 ASP 41 HB2 0.03 -0.00 0.06 -0.04 2.71 2.75 1n7tA15 ASP 41 HB3 0.04 -0.00 -0.01 -0.04 2.70 2.68 1n7tA15 ASP 42 H 0.08 0.02 -0.30 -0.55 8.40 7.66 1n7tA15 ASP 42 HA 0.09 0.16 0.87 -0.75 4.63 5.00 1n7tA15 ASP 42 HB2 0.13 0.01 -0.00 -0.04 2.71 2.80 1n7tA15 ASP 42 HB3 0.25 0.02 0.06 -0.04 2.70 2.99 1n7tA15 ASP 43 H 0.09 0.18 0.11 -0.55 8.40 8.23 1n7tA15 ASP 43 HA 0.16 0.19 0.78 -0.75 4.63 5.00 1n7tA15 ASP 43 HB2 0.07 0.09 0.12 -0.04 2.71 2.95 1n7tA15 ASP 43 HB3 0.07 0.02 -0.02 -0.04 2.70 2.73 1n7tA15 GLY 44 H 0.12 -0.03 -0.25 -0.55 8.43 7.72 1n7tA15 GLY 44 HA2 -0.05 0.04 0.44 -0.51 4.01 3.93 1n7tA15 GLY 44 HA3 -0.21 0.01 0.34 -0.51 4.01 3.64 1n7tA15 ILE 45 H -0.25 0.19 0.24 -0.55 8.25 7.88 1n7tA15 ILE 45 HA -0.04 0.39 1.08 -0.75 4.18 4.86 1n7tA15 ILE 45 HB 0.01 -0.03 0.24 -0.04 1.89 2.07 1n7tA15 ILE 45 HG12 -0.00 0.09 0.15 -0.04 1.49 1.69 1n7tA15 ILE 45 HG13 0.11 0.01 0.06 -0.04 1.21 1.36 1n7tA15 ILE 45 HG23 0.08 -0.01 -0.04 -0.04 0.93 0.93 1n7tA15 ILE 45 HD13 -0.05 0.01 -0.04 -0.04 0.88 0.76 1n7tA15 PHE 46 H 0.12 0.44 0.37 -0.55 8.34 8.72 1n7tA15 PHE 46 HA -0.11 0.47 1.01 -0.75 4.62 5.24 1n7tA15 PHE 46 HB2 -0.22 -0.06 0.00 -0.04 3.15 2.83 1n7tA15 PHE 46 HB3 -0.48 0.00 -0.13 -0.04 3.06 2.40 1n7tA15 PHE 46 HD2 -0.10 0.11 -0.31 -0.04 7.28 6.94 1n7tA15 PHE 46 HE2 -0.00 0.05 -0.18 -0.04 7.38 7.21 1n7tA15 PHE 46 HZ 0.02 -0.06 -0.13 -0.04 7.32 7.11 1n7tA15 VAL 47 H -0.01 0.47 0.16 -0.55 8.24 8.31 1n7tA15 VAL 47 HA 0.09 0.35 0.82 -0.75 4.13 4.64 1n7tA15 VAL 47 HB -0.07 -0.10 0.21 -0.04 2.12 2.12 1n7tA15 VAL 47 HG13 -0.04 0.01 -0.09 -0.04 0.97 0.81 1n7tA15 VAL 47 HG23 -0.16 0.04 -0.07 -0.04 0.95 0.72 1n7tA15 THR 48 H 0.07 0.37 -0.09 -0.55 8.28 8.08 1n7tA15 THR 48 HA 0.09 -0.00 0.27 -0.75 4.39 3.99 1n7tA15 THR 48 HB 0.23 -0.02 0.02 -0.04 4.32 4.52 1n7tA15 THR 48 HG23 0.14 0.03 -0.06 -0.04 1.22 1.28 1n7tA15 ARG 49 H 0.12 0.14 -0.10 -0.55 8.46 8.07 1n7tA15 ARG 49 HA 0.08 0.17 0.59 -0.75 4.34 4.42 1n7tA15 ARG 49 HB2 0.07 0.05 0.07 -0.04 1.90 2.06 1n7tA15 ARG 49 HB3 0.10 0.14 -0.06 -0.04 1.80 1.93 1n7tA15 ARG 49 HG2 0.11 -0.10 -0.23 -0.04 1.67 1.40 1n7tA15 ARG 49 HG3 0.09 -0.06 -0.20 -0.04 1.67 1.46 1n7tA15 ARG 49 HD2 0.06 0.05 -0.08 -0.04 3.22 3.21 1n7tA15 ARG 49 HD3 0.07 -0.03 -0.10 -0.04 3.22 3.11 1n7tA15 VAL 50 H 0.07 0.23 0.17 -0.55 8.24 8.16 1n7tA15 VAL 50 HA 0.12 0.14 0.96 -0.75 4.13 4.59 1n7tA15 VAL 50 HB 0.05 -0.02 -0.03 -0.04 2.12 2.07 1n7tA15 VAL 50 HG13 0.09 0.02 -0.07 -0.04 0.97 0.97 1n7tA15 VAL 50 HG23 0.05 0.01 -0.15 -0.04 0.95 0.82 1n7tA15 GLN 51 H 0.08 0.30 0.08 -0.55 8.47 8.38 1n7tA15 GLN 51 HA 0.04 0.19 0.88 -0.75 4.36 4.71 1n7tA15 GLN 51 HB2 0.04 -0.02 0.08 -0.04 2.15 2.21 1n7tA15 GLN 51 HB3 0.03 -0.00 -0.00 -0.04 2.02 2.00 1n7tA15 GLN 51 HG2 0.04 -0.01 -0.25 -0.04 2.40 2.14 1n7tA15 GLN 51 HG3 0.03 -0.03 -0.08 -0.04 2.39 2.27 1n7tA15 GLN 51 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.88 1n7tA15 GLN 51 HE22 0.02 -0.00 -0.03 -0.04 7.69 7.64 1n7tA15 PRO 52 HA 0.03 0.08 0.54 -0.51 4.44 4.58 1n7tA15 PRO 52 HB2 0.03 0.02 0.05 -0.04 2.28 2.34 1n7tA15 PRO 52 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 1n7tA15 PRO 52 HG2 0.06 0.01 0.28 -0.04 2.03 2.33 1n7tA15 PRO 52 HG3 0.03 0.06 0.12 -0.04 2.03 2.20 1n7tA15 PRO 52 HD2 0.06 0.16 0.30 -0.04 3.68 4.16 1n7tA15 PRO 52 HD3 0.04 0.09 0.18 -0.04 3.65 3.91 1n7tA15 GLU 53 H 0.02 0.21 0.14 -0.55 8.60 8.42 1n7tA15 GLU 53 HA 0.03 0.07 0.46 -0.75 4.29 4.09 1n7tA15 GLU 53 HB2 0.02 -0.00 0.22 -0.04 2.09 2.28 1n7tA15 GLU 53 HB3 0.02 0.01 0.14 -0.04 1.99 2.11 1n7tA15 GLU 53 HG2 0.02 0.02 -0.04 -0.04 2.34 2.30 1n7tA15 GLU 53 HG3 0.02 0.10 0.05 -0.04 2.34 2.46 1n7tA15 GLY 54 H 0.03 0.51 -0.07 -0.55 8.43 8.36 1n7tA15 GLY 54 HA2 0.02 0.10 0.59 -0.51 4.01 4.20 1n7tA15 GLY 54 HA3 0.02 0.06 0.25 -0.51 4.01 3.83 1n7tA15 PRO 55 HA 0.04 0.04 0.51 -0.51 4.44 4.52 1n7tA15 PRO 55 HB2 0.09 0.28 0.24 -0.04 2.28 2.84 1n7tA15 PRO 55 HB3 0.05 0.03 0.23 -0.04 2.02 2.28 1n7tA15 PRO 55 HG2 0.07 -0.02 0.29 -0.04 2.03 2.33 1n7tA15 PRO 55 HG3 0.04 0.06 0.14 -0.04 2.03 2.24 1n7tA15 PRO 55 HD2 0.04 0.03 0.10 -0.04 3.68 3.81 1n7tA15 PRO 55 HD3 0.03 0.14 0.14 -0.04 3.65 3.92 1n7tA15 ALA 56 H 0.08 0.24 0.00 -0.55 8.40 8.18 1n7tA15 ALA 56 HA 0.01 0.14 0.77 -0.75 4.34 4.51 1n7tA15 ALA 56 HB3 0.11 0.02 -0.04 -0.04 1.41 1.45 1n7tA15 SER 57 H 0.02 0.14 -0.19 -0.55 8.46 7.88 1n7tA15 SER 57 HA 0.01 0.31 0.91 -0.75 4.49 4.96 1n7tA15 SER 57 HB2 0.03 0.14 -0.04 -0.04 3.95 4.04 1n7tA15 SER 57 HB3 0.02 -0.10 0.03 -0.04 3.93 3.84 1n7tA15 LYS 58 H 0.01 0.09 0.03 -0.55 8.42 7.99 1n7tA15 LYS 58 HA -0.00 0.12 0.35 -0.75 4.32 4.04 1n7tA15 LYS 58 HB2 0.00 -0.00 0.07 -0.04 1.87 1.91 1n7tA15 LYS 58 HB3 -0.00 0.03 -0.00 -0.04 1.79 1.78 1n7tA15 LYS 58 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.42 1n7tA15 LYS 58 HG3 -0.00 0.03 0.07 -0.04 1.46 1.52 1n7tA15 LYS 58 HD2 -0.00 0.04 0.05 -0.04 1.69 1.74 1n7tA15 LYS 58 HD3 0.00 -0.01 0.01 -0.04 1.68 1.65 1n7tA15 LYS 58 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1n7tA15 LYS 58 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1n7tA15 LEU 59 H -0.02 -0.15 -0.58 -0.55 8.37 7.08 1n7tA15 LEU 59 HA -0.03 0.18 0.73 -0.75 4.35 4.48 1n7tA15 LEU 59 HB2 -0.04 -0.07 -0.00 -0.04 1.64 1.49 1n7tA15 LEU 59 HB3 -0.04 0.00 -0.05 -0.04 1.64 1.51 1n7tA15 LEU 59 HG -0.01 -0.07 -0.12 -0.04 1.64 1.39 1n7tA15 LEU 59 HD13 -0.01 -0.01 0.08 -0.04 0.93 0.95 1n7tA15 LEU 59 HD23 -0.02 0.02 -0.00 -0.04 0.89 0.85 1n7tA15 LEU 60 H -0.06 -0.08 -0.32 -0.55 8.37 7.37 1n7tA15 LEU 60 HA -0.09 0.08 0.57 -0.75 4.35 4.17 1n7tA15 LEU 60 HB2 -0.14 0.19 -0.09 -0.04 1.64 1.56 1n7tA15 LEU 60 HB3 -0.18 -0.01 -0.09 -0.04 1.64 1.32 1n7tA15 LEU 60 HG -0.15 -0.11 -0.18 -0.04 1.64 1.15 1n7tA15 LEU 60 HD13 -0.54 0.03 -0.10 -0.04 0.93 0.28 1n7tA15 LEU 60 HD23 -0.19 0.01 -0.18 -0.04 0.89 0.49 1n7tA15 GLN 61 H -0.06 0.08 0.07 -0.55 8.47 8.01 1n7tA15 GLN 61 HA -0.02 0.28 0.85 -0.75 4.36 4.72 1n7tA15 GLN 61 HB2 -0.00 0.06 -0.04 -0.04 2.15 2.13 1n7tA15 GLN 61 HB3 -0.02 0.04 -0.12 -0.04 2.02 1.88 1n7tA15 GLN 61 HG2 -0.02 0.01 -0.06 -0.04 2.40 2.28 1n7tA15 GLN 61 HG3 -0.03 -0.14 0.05 -0.04 2.39 2.23 1n7tA15 GLN 61 HE21 -0.01 -0.15 -0.20 -0.04 6.97 6.57 1n7tA15 GLN 61 HE22 0.01 0.06 -0.24 -0.04 7.69 7.48 1n7tA15 PRO 62 HA 0.00 0.17 0.36 -0.51 4.44 4.47 1n7tA15 PRO 62 HB2 0.06 -0.02 0.09 -0.04 2.28 2.38 1n7tA15 PRO 62 HB3 0.07 0.17 0.11 -0.04 2.02 2.33 1n7tA15 PRO 62 HG2 0.04 0.01 0.10 -0.04 2.03 2.14 1n7tA15 PRO 62 HG3 0.04 -0.01 0.09 -0.04 2.03 2.11 1n7tA15 PRO 62 HD2 0.02 0.08 0.17 -0.04 3.68 3.90 1n7tA15 PRO 62 HD3 0.01 0.22 0.18 -0.04 3.65 4.02 1n7tA15 GLY 63 H -0.08 0.38 0.12 -0.55 8.43 8.31 1n7tA15 GLY 63 HA2 -0.47 -0.08 0.19 -0.51 4.01 3.14 1n7tA15 GLY 63 HA3 -0.09 0.18 0.69 -0.51 4.01 4.28 1n7tA15 ASP 64 H -0.05 0.17 0.13 -0.55 8.40 8.10 1n7tA15 ASP 64 HA 0.01 0.15 0.72 -0.75 4.63 4.76 1n7tA15 ASP 64 HB2 -0.05 0.25 0.12 -0.04 2.71 2.99 1n7tA15 ASP 64 HB3 -0.09 -0.08 0.01 -0.04 2.70 2.50 1n7tA15 LYS 65 H -0.03 0.31 0.31 -0.55 8.42 8.45 1n7tA15 LYS 65 HA -0.40 0.37 0.92 -0.75 4.32 4.45 1n7tA15 LYS 65 HB2 -0.12 0.01 0.09 -0.04 1.87 1.81 1n7tA15 LYS 65 HB3 -0.11 -0.03 0.14 -0.04 1.79 1.76 1n7tA15 LYS 65 HG2 -0.27 0.07 -0.17 -0.04 1.46 1.05 1n7tA15 LYS 65 HG3 -0.79 -0.02 -0.02 -0.04 1.46 0.59 1n7tA15 LYS 65 HD2 -0.08 -0.01 -0.04 -0.04 1.69 1.53 1n7tA15 LYS 65 HD3 -0.08 -0.00 -0.07 -0.04 1.68 1.48 1n7tA15 LYS 65 HE2 -0.12 0.06 -0.03 -0.04 2.99 2.86 1n7tA15 LYS 65 HE3 -0.14 -0.11 0.01 -0.04 2.99 2.71 1n7tA15 ILE 66 H -0.21 0.63 0.31 -0.55 8.25 8.43 1n7tA15 ILE 66 HA -0.13 0.16 0.78 -0.75 4.18 4.24 1n7tA15 ILE 66 HB 0.06 -0.04 0.11 -0.04 1.89 1.98 1n7tA15 ILE 66 HG12 -0.06 0.11 -0.09 -0.04 1.49 1.42 1n7tA15 ILE 66 HG13 0.07 -0.03 -0.11 -0.04 1.21 1.10 1n7tA15 ILE 66 HG23 -0.26 -0.00 -0.10 -0.04 0.93 0.52 1n7tA15 ILE 66 HD13 -0.12 0.03 -0.22 -0.04 0.88 0.54 1n7tA15 ILE 67 H -0.10 0.43 0.31 -0.55 8.25 8.34 1n7tA15 ILE 67 HA -0.02 0.10 0.66 -0.75 4.18 4.16 1n7tA15 ILE 67 HB -0.05 0.02 -0.00 -0.04 1.89 1.81 1n7tA15 ILE 67 HG12 -0.06 0.10 -0.04 -0.04 1.49 1.44 1n7tA15 ILE 67 HG13 -0.04 0.01 -0.10 -0.04 1.21 1.04 1n7tA15 ILE 67 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.78 1n7tA15 ILE 67 HD13 -0.05 -0.01 -0.22 -0.04 0.88 0.55 1n7tA15 GLN 68 H -0.12 0.34 0.23 -0.55 8.47 8.37 1n7tA15 GLN 68 HA -0.02 0.19 0.76 -0.75 4.36 4.53 1n7tA15 GLN 68 HB2 -0.01 0.04 -0.30 -0.04 2.15 1.83 1n7tA15 GLN 68 HB3 -0.06 -0.03 -0.08 -0.04 2.02 1.82 1n7tA15 GLN 68 HG2 -0.01 -0.17 -0.28 -0.04 2.40 1.89 1n7tA15 GLN 68 HG3 0.06 0.08 -0.48 -0.04 2.39 2.01 1n7tA15 GLN 68 HE21 -0.03 -0.08 -0.16 -0.04 6.97 6.66 1n7tA15 GLN 68 HE22 -0.02 0.05 -0.10 -0.04 7.69 7.57 1n7tA15 ALA 69 H -0.04 0.65 0.16 -0.55 8.40 8.62 1n7tA15 ALA 69 HA -0.18 0.14 0.92 -0.75 4.34 4.48 1n7tA15 ALA 69 HB3 -0.36 0.03 -0.07 -0.04 1.41 0.96 1n7tA15 ASN 70 H -0.14 0.56 0.22 -0.55 8.53 8.62 1n7tA15 ASN 70 HA -0.15 0.06 0.37 -0.75 4.76 4.28 1n7tA15 ASN 70 HB2 -0.28 0.11 -0.16 -0.04 2.88 2.51 1n7tA15 ASN 70 HB3 -0.25 0.02 0.23 -0.04 2.79 2.75 1n7tA15 ASN 70 HD21 -0.58 0.02 0.07 -0.04 7.03 6.50 1n7tA15 ASN 70 HD22 -0.64 0.04 0.10 -0.04 7.74 7.20 1n7tA15 GLY 71 H -0.02 -0.01 -0.63 -0.55 8.43 7.23 1n7tA15 GLY 71 HA2 -0.03 -0.02 0.22 -0.51 4.01 3.66 1n7tA15 GLY 71 HA3 -0.06 0.20 0.72 -0.51 4.01 4.36 1n7tA15 TYR 72 H 0.23 0.79 -0.13 -0.55 8.29 8.62 1n7tA15 TYR 72 HA 0.11 0.12 0.82 -0.75 4.56 4.87 1n7tA15 TYR 72 HB2 0.33 0.15 0.09 -0.04 3.06 3.58 1n7tA15 TYR 72 HB3 0.33 -0.01 -0.10 -0.04 2.98 3.16 1n7tA15 TYR 72 HD2 0.16 0.03 -0.01 -0.04 7.15 7.28 1n7tA15 TYR 72 HE2 0.06 -0.01 -0.02 -0.04 6.85 6.85 1n7tA15 SER 73 H 0.23 0.18 0.16 -0.55 8.46 8.48 1n7tA15 SER 73 HA 0.17 0.08 0.60 -0.75 4.49 4.58 1n7tA15 SER 73 HB2 0.09 0.02 0.16 -0.04 3.95 4.19 1n7tA15 SER 73 HB3 0.12 0.04 0.14 -0.04 3.93 4.18 1n7tA15 PHE 74 H 0.28 0.57 0.20 -0.55 8.34 8.84 1n7tA15 PHE 74 HA 0.01 0.13 0.57 -0.75 4.62 4.58 1n7tA15 PHE 74 HB2 -0.01 0.03 -0.31 -0.04 3.15 2.82 1n7tA15 PHE 74 HB3 -0.04 -0.04 0.11 -0.04 3.06 3.05 1n7tA15 PHE 74 HD2 0.04 0.02 -0.33 -0.04 7.28 6.96 1n7tA15 PHE 74 HE2 0.10 0.02 -0.09 -0.04 7.38 7.37 1n7tA15 PHE 74 HZ 0.07 0.01 -0.08 -0.04 7.32 7.28 1n7tA15 ILE 75 H 0.10 0.09 -0.38 -0.55 8.25 7.52 1n7tA15 ILE 75 HA 0.02 0.05 0.78 -0.75 4.18 4.28 1n7tA15 ILE 75 HB 0.03 0.02 0.10 -0.04 1.89 2.00 1n7tA15 ILE 75 HG12 0.05 0.03 0.08 -0.04 1.49 1.62 1n7tA15 ILE 75 HG13 0.02 0.00 0.03 -0.04 1.21 1.22 1n7tA15 ILE 75 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.83 1n7tA15 ILE 75 HD13 0.00 0.02 -0.03 -0.04 0.88 0.82 1n7tA15 ASN 76 H 0.00 0.13 0.09 -0.55 8.53 8.21 1n7tA15 ASN 76 HA 0.00 0.05 0.28 -0.75 4.76 4.34 1n7tA15 ASN 76 HB2 0.01 0.23 0.02 -0.04 2.88 3.10 1n7tA15 ASN 76 HB3 0.01 -0.02 0.09 -0.04 2.79 2.83 1n7tA15 ASN 76 HD21 0.02 0.06 -0.11 -0.04 7.03 6.95 1n7tA15 ASN 76 HD22 0.02 -0.01 -0.06 -0.04 7.74 7.65 1n7tA15 ILE 77 H -0.03 0.22 -0.09 -0.55 8.25 7.79 1n7tA15 ILE 77 HA -0.05 0.16 0.65 -0.75 4.18 4.19 1n7tA15 ILE 77 HB -0.16 -0.06 -0.06 -0.04 1.89 1.56 1n7tA15 ILE 77 HG12 -0.12 0.07 -0.43 -0.04 1.49 0.97 1n7tA15 ILE 77 HG13 -0.17 -0.11 -0.19 -0.04 1.21 0.69 1n7tA15 ILE 77 HG23 -0.06 0.06 -0.39 -0.04 0.93 0.50 1n7tA15 ILE 77 HD13 -0.57 0.02 -0.15 -0.04 0.88 0.14 1n7tA15 GLU 78 H -0.06 0.20 0.09 -0.55 8.60 8.28 1n7tA15 GLU 78 HA -0.01 0.06 0.45 -0.75 4.29 4.04 1n7tA15 GLU 78 HB2 -0.05 -0.01 0.12 -0.04 2.09 2.10 1n7tA15 GLU 78 HB3 -0.01 -0.04 0.08 -0.04 1.99 1.97 1n7tA15 GLU 78 HG2 -0.01 0.10 0.06 -0.04 2.34 2.45 1n7tA15 GLU 78 HG3 -0.03 0.04 0.09 -0.04 2.34 2.40 1n7tA15 HIS 79 H 0.09 0.16 0.20 -0.55 8.41 8.32 1n7tA15 HIS 79 HA -0.06 0.12 0.36 -0.75 4.63 4.30 1n7tA15 HIS 79 HB2 -0.02 -0.03 0.19 -0.04 3.26 3.36 1n7tA15 HIS 79 HB3 -0.03 0.02 0.12 -0.04 3.20 3.27 1n7tA15 HIS 79 HD2 -0.02 0.02 -0.14 -0.04 6.97 6.78 1n7tA15 HIS 79 HE1 0.04 0.08 0.08 -0.04 7.75 7.90 1n7tA15 GLY 80 H 0.05 0.12 -0.12 -0.55 8.43 7.94 1n7tA15 GLY 80 HA2 -0.01 0.09 0.38 -0.51 4.01 3.96 1n7tA15 GLY 80 HA3 -0.02 0.11 0.26 -0.51 4.01 3.85 1n7tA15 GLN 81 H -0.10 0.16 -0.57 -0.55 8.47 7.41 1n7tA15 GLN 81 HA -0.18 0.09 0.43 -0.75 4.36 3.95 1n7tA15 GLN 81 HB2 -0.14 -0.03 0.10 -0.04 2.15 2.04 1n7tA15 GLN 81 HB3 -0.25 0.07 -0.10 -0.04 2.02 1.70 1n7tA15 GLN 81 HG2 -0.14 0.03 0.01 -0.04 2.40 2.26 1n7tA15 GLN 81 HG3 -0.19 0.04 0.02 -0.04 2.39 2.23 1n7tA15 GLN 81 HE21 -0.11 0.05 -0.03 -0.04 6.97 6.84 1n7tA15 GLN 81 HE22 -0.07 0.01 -0.05 -0.04 7.69 7.54 1n7tA15 ALA 82 H -0.27 0.38 -0.13 -0.55 8.40 7.83 1n7tA15 ALA 82 HA -0.70 0.10 0.40 -0.75 4.34 3.39 1n7tA15 ALA 82 HB3 -0.37 0.02 0.01 -0.04 1.41 1.03 1n7tA15 VAL 83 H -0.22 0.45 -0.13 -0.55 8.24 7.79 1n7tA15 VAL 83 HA -0.11 0.08 0.47 -0.75 4.13 3.81 1n7tA15 VAL 83 HB -0.08 0.01 0.08 -0.04 2.12 2.09 1n7tA15 VAL 83 HG13 -0.05 0.00 -0.05 -0.04 0.97 0.83 1n7tA15 VAL 83 HG23 -0.17 0.01 0.01 -0.04 0.95 0.76 1n7tA15 SER 84 H -0.15 0.49 -0.13 -0.55 8.46 8.12 1n7tA15 SER 84 HA -0.12 0.03 0.41 -0.75 4.49 4.06 1n7tA15 SER 84 HB2 -0.10 0.01 0.16 -0.04 3.95 3.98 1n7tA15 SER 84 HB3 -0.16 0.05 0.14 -0.04 3.93 3.91 1n7tA15 LEU 85 H -0.26 0.35 -0.40 -0.55 8.37 7.52 1n7tA15 LEU 85 HA -0.42 0.05 0.41 -0.75 4.35 3.64 1n7tA15 LEU 85 HB2 -0.29 0.09 0.13 -0.04 1.64 1.53 1n7tA15 LEU 85 HB3 -0.31 -0.03 -0.08 -0.04 1.64 1.18 1n7tA15 LEU 85 HG -0.36 0.10 0.06 -0.04 1.64 1.40 1n7tA15 LEU 85 HD13 -0.49 -0.03 -0.09 -0.04 0.93 0.29 1n7tA15 LEU 85 HD23 -0.38 -0.01 -0.02 -0.04 0.89 0.43 1n7tA15 LEU 86 H -0.21 0.37 -0.19 -0.55 8.37 7.80 1n7tA15 LEU 86 HA -0.18 0.03 0.39 -0.75 4.35 3.84 1n7tA15 LEU 86 HB2 -0.03 0.10 0.16 -0.04 1.64 1.83 1n7tA15 LEU 86 HB3 0.01 -0.03 -0.04 -0.04 1.64 1.54 1n7tA15 LEU 86 HG 0.39 0.02 0.00 -0.04 1.64 2.02 1n7tA15 LEU 86 HD13 0.25 -0.02 -0.06 -0.04 0.93 1.05 1n7tA15 LEU 86 HD23 0.38 -0.01 -0.05 -0.04 0.89 1.16 1n7tA15 LYS 87 H -0.17 0.36 -0.29 -0.55 8.42 7.76 1n7tA15 LYS 87 HA -0.05 0.07 0.56 -0.75 4.32 4.15 1n7tA15 LYS 87 HB2 -0.10 0.05 0.13 -0.04 1.87 1.91 1n7tA15 LYS 87 HB3 -0.06 -0.02 -0.01 -0.04 1.79 1.66 1n7tA15 LYS 87 HG2 -0.07 -0.04 -0.00 -0.04 1.46 1.30 1n7tA15 LYS 87 HG3 -0.08 0.09 0.03 -0.04 1.46 1.46 1n7tA15 LYS 87 HD2 -0.04 0.03 -0.00 -0.04 1.69 1.63 1n7tA15 LYS 87 HD3 -0.05 -0.06 0.00 -0.04 1.68 1.54 1n7tA15 LYS 87 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.85 1n7tA15 LYS 87 HE3 -0.05 -0.03 -0.06 -0.04 2.99 2.81 1n7tA15 THR 88 H -0.19 0.39 -0.12 -0.55 8.28 7.81 1n7tA15 THR 88 HA -0.03 0.02 0.48 -0.75 4.39 4.10 1n7tA15 THR 88 HB -0.09 -0.03 0.14 -0.04 4.32 4.29 1n7tA15 THR 88 HG23 -0.22 -0.02 0.04 -0.04 1.22 0.98 1n7tA15 PHE 89 H -0.17 0.14 -0.49 -0.55 8.34 7.26 1n7tA15 PHE 89 HA 0.03 -0.08 0.28 -0.75 4.62 4.10 1n7tA15 PHE 89 HB2 0.03 0.22 -0.05 -0.04 3.15 3.31 1n7tA15 PHE 89 HB3 0.03 -0.14 0.01 -0.04 3.06 2.92 1n7tA15 PHE 89 HD2 0.06 -0.00 -0.00 -0.04 7.28 7.29 1n7tA15 PHE 89 HE2 0.14 -0.07 -0.12 -0.04 7.38 7.29 1n7tA15 PHE 89 HZ 0.22 -0.00 -0.20 -0.04 7.32 7.30 1n7tA15 GLN 90 H 0.16 -0.01 0.05 -0.55 8.47 8.12 1n7tA15 GLN 90 HA 0.07 0.19 0.55 -0.75 4.36 4.42 1n7tA15 GLN 90 HB2 0.02 0.05 0.16 -0.04 2.15 2.34 1n7tA15 GLN 90 HB3 0.03 -0.11 0.22 -0.04 2.02 2.12 1n7tA15 GLN 90 HG2 0.08 -0.02 0.07 -0.04 2.40 2.49 1n7tA15 GLN 90 HG3 0.03 -0.03 0.07 -0.04 2.39 2.42 1n7tA15 GLN 90 HE21 0.09 -0.02 -0.04 -0.04 6.97 6.96 1n7tA15 GLN 90 HE22 0.05 -0.00 -0.02 -0.04 7.69 7.68 1n7tA15 ASN 91 H 0.03 0.02 0.14 -0.55 8.53 8.17 1n7tA15 ASN 91 HA 0.03 0.22 0.62 -0.75 4.76 4.88 1n7tA15 ASN 91 HB2 0.01 -0.10 0.21 -0.04 2.88 2.96 1n7tA15 ASN 91 HB3 0.02 -0.05 0.04 -0.04 2.79 2.75 1n7tA15 ASN 91 HD21 0.02 0.08 0.05 -0.04 7.03 7.14 1n7tA15 ASN 91 HD22 0.01 0.00 0.02 -0.04 7.74 7.74 1n7tA15 THR 92 H 0.01 0.01 0.11 -0.55 8.28 7.85 1n7tA15 THR 92 HA 0.01 0.32 0.66 -0.75 4.39 4.63 1n7tA15 THR 92 HB -0.02 0.00 -0.13 -0.04 4.32 4.13 1n7tA15 THR 92 HG23 -0.00 0.00 -0.14 -0.04 1.22 1.05 1n7tA15 VAL 93 H 0.01 0.55 0.25 -0.55 8.24 8.50 1n7tA15 VAL 93 HA -0.15 0.10 0.91 -0.75 4.13 4.23 1n7tA15 VAL 93 HB 0.07 -0.04 0.10 -0.04 2.12 2.21 1n7tA15 VAL 93 HG13 -0.10 -0.02 -0.17 -0.04 0.97 0.65 1n7tA15 VAL 93 HG23 0.11 0.05 -0.31 -0.04 0.95 0.77 1n7tA15 GLU 94 H -0.16 0.16 0.11 -0.55 8.60 8.17 1n7tA15 GLU 94 HA -0.06 0.44 0.97 -0.75 4.29 4.89 1n7tA15 GLU 94 HB2 -0.11 -0.05 0.21 -0.04 2.09 2.10 1n7tA15 GLU 94 HB3 -0.08 0.01 0.05 -0.04 1.99 1.94 1n7tA15 GLU 94 HG2 -0.05 0.06 -0.06 -0.04 2.34 2.25 1n7tA15 GLU 94 HG3 -0.06 -0.04 -0.10 -0.04 2.34 2.09 1n7tA15 LEU 95 H -0.06 0.57 0.36 -0.55 8.37 8.69 1n7tA15 LEU 95 HA -0.13 0.10 1.03 -0.75 4.35 4.59 1n7tA15 LEU 95 HB2 -0.09 -0.00 0.03 -0.04 1.64 1.54 1n7tA15 LEU 95 HB3 -0.14 0.05 0.03 -0.04 1.64 1.54 1n7tA15 LEU 95 HG -0.06 -0.05 -0.15 -0.04 1.64 1.34 1n7tA15 LEU 95 HD13 0.05 0.01 -0.22 -0.04 0.93 0.74 1n7tA15 LEU 95 HD23 0.04 0.01 -0.09 -0.04 0.89 0.80 1n7tA15 ILE 96 H -0.15 0.68 0.41 -0.55 8.25 8.64 1n7tA15 ILE 96 HA -0.08 0.30 1.12 -0.75 4.18 4.77 1n7tA15 ILE 96 HB -0.08 -0.18 0.18 -0.04 1.89 1.77 1n7tA15 ILE 96 HG12 -0.06 0.05 -0.20 -0.04 1.49 1.24 1n7tA15 ILE 96 HG13 -0.08 -0.05 -0.26 -0.04 1.21 0.78 1n7tA15 ILE 96 HG23 -0.05 0.03 -0.10 -0.04 0.93 0.77 1n7tA15 ILE 96 HD13 -0.05 -0.02 -0.14 -0.04 0.88 0.63 1n7tA15 ILE 97 H -0.07 0.73 0.38 -0.55 8.25 8.74 1n7tA15 ILE 97 HA -0.09 0.19 1.08 -0.75 4.18 4.61 1n7tA15 ILE 97 HB -0.08 0.00 0.04 -0.04 1.89 1.81 1n7tA15 ILE 97 HG12 -0.08 0.04 -0.13 -0.04 1.49 1.28 1n7tA15 ILE 97 HG13 -0.06 -0.05 -0.14 -0.04 1.21 0.92 1n7tA15 ILE 97 HG23 -0.13 -0.01 -0.28 -0.04 0.93 0.46 1n7tA15 ILE 97 HD13 -0.08 0.01 -0.15 -0.04 0.88 0.62 1n7tA15 VAL 98 H -0.06 0.40 0.34 -0.55 8.24 8.37 1n7tA15 VAL 98 HA -0.03 0.38 0.96 -0.75 4.13 4.68 1n7tA15 VAL 98 HB -0.03 -0.06 0.03 -0.04 2.12 2.02 1n7tA15 VAL 98 HG13 -0.01 0.02 -0.04 -0.04 0.97 0.89 1n7tA15 VAL 98 HG23 -0.03 -0.00 -0.19 -0.04 0.95 0.69 1n7tA15 ARG 99 H -0.01 0.23 0.22 -0.55 8.46 8.35 1n7tA15 ARG 99 HA 0.01 0.14 0.99 -0.75 4.34 4.73 1n7tA15 ARG 99 HB2 -0.00 -0.04 0.10 -0.04 1.90 1.92 1n7tA15 ARG 99 HB3 0.01 0.11 -0.05 -0.04 1.80 1.82 1n7tA15 ARG 99 HG2 -0.00 0.04 -0.06 -0.04 1.67 1.60 1n7tA15 ARG 99 HG3 -0.00 0.06 -0.05 -0.04 1.67 1.64 1n7tA15 ARG 99 HD2 -0.02 -0.05 -0.52 -0.04 3.22 2.58 1n7tA15 ARG 99 HD3 -0.02 -0.02 -0.13 -0.04 3.22 3.01 1n7tA15 GLU 100 H 0.03 0.16 0.14 -0.55 8.60 8.39 1n7tA15 GLU 100 HA 0.02 0.01 0.43 -0.75 4.29 4.00 1n7tA15 GLU 100 HB2 0.05 0.04 0.14 -0.04 2.09 2.28 1n7tA15 GLU 100 HB3 0.04 -0.00 -0.01 -0.04 1.99 1.98 1n7tA15 GLU 100 HG2 0.06 -0.01 0.07 -0.04 2.34 2.42 1n7tA15 GLU 100 HG3 0.10 0.01 0.03 -0.04 2.34 2.44 1n7tA15 VAL 101 H 0.01 0.19 0.17 -0.55 8.24 8.06 1n7tA15 VAL 101 HA 0.01 0.12 0.81 -0.75 4.13 4.32 1n7tA15 VAL 101 HB 0.01 0.15 -0.01 -0.04 2.12 2.22 1n7tA15 VAL 101 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 1n7tA15 VAL 101 HG23 0.01 0.10 -0.32 -0.04 0.95 0.69 1n7tA15 SER 102 H 0.01 0.28 0.12 -0.55 8.46 8.33 1n7tA15 SER 102 HA 0.00 0.16 0.61 -0.75 4.49 4.51 1n7tA15 SER 102 HB2 0.01 0.11 -0.20 -0.04 3.95 3.83 1n7tA15 SER 102 HB3 0.01 -0.00 -0.07 -0.04 3.93 3.82 1n7tA15 SER 103 H -0.00 0.14 0.07 -0.55 8.46 8.12 1n7tA15 SER 103 HA 0.00 0.21 0.51 -0.75 4.49 4.46 1n7tA15 SER 103 HB2 0.00 0.04 0.08 -0.04 3.95 4.02 1n7tA15 SER 103 HB3 -0.00 0.02 0.04 -0.04 3.93 3.95