============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 6 1.000 6.665 8.683 14.794 -99.200 -91.000 HIS 9 0.900 3.785 5.122 5.331 -99.200 -91.000 PHE 11 1.000 6.535 0.345 1.925 -99.200 -91.000 PHE 24 1.000 9.924 -5.310 -7.874 -99.200 -91.000 TRP 30 1.040 5.868 -11.909 -12.119 -99.200 -91.000 TRP6 30 1.020 4.866 -10.974 -14.026 -99.200 -91.000 TYR 34 0.840 3.682 -14.170 -6.327 -99.200 -91.000 TRP 66 1.040 -6.647 -3.682 11.606 -99.200 -91.000 TRP6 66 1.020 -6.039 -5.935 11.876 -99.200 -91.000 TYR 69 0.840 -8.222 7.626 5.003 -99.200 -91.000 HIS 78 0.900 2.416 11.025 3.629 -99.200 -91.000 PHE 79 1.000 -4.463 6.523 1.244 -99.200 -91.000 PHE 80 1.000 -2.152 6.132 9.160 -99.200 -91.000 PHE 116 1.000 -0.439 -2.303 -5.929 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ni7A13 MET 1 H -0.00 0.00 0.04 -0.55 8.47 7.96 1ni7A13 MET 1 HA -0.01 -0.05 0.21 -0.75 4.52 3.93 1ni7A13 MET 1 HB2 -0.01 -0.04 0.09 -0.04 2.15 2.15 1ni7A13 MET 1 HB3 -0.01 -0.01 -0.07 -0.04 2.03 1.90 1ni7A13 MET 1 HG2 -0.01 -0.01 0.01 -0.04 2.63 2.59 1ni7A13 MET 1 HG3 -0.01 -0.00 0.05 -0.04 2.56 2.56 1ni7A13 MET 1 HE3 -0.01 0.00 0.03 -0.04 2.10 2.08 1ni7A13 THR 2 H -0.01 0.24 0.15 -0.55 8.28 8.12 1ni7A13 THR 2 HA -0.01 0.15 0.61 -0.75 4.39 4.39 1ni7A13 THR 2 HB -0.02 0.00 0.11 -0.04 4.32 4.38 1ni7A13 THR 2 HG23 -0.01 0.01 -0.26 -0.04 1.22 0.92 1ni7A13 ASN 3 H -0.01 0.27 0.17 -0.55 8.53 8.42 1ni7A13 ASN 3 HA 0.00 0.22 0.89 -0.75 4.76 5.12 1ni7A13 ASN 3 HB2 0.00 -0.05 -0.09 -0.04 2.88 2.70 1ni7A13 ASN 3 HB3 0.01 0.02 -0.19 -0.04 2.79 2.59 1ni7A13 ASN 3 HD21 0.00 -0.04 -0.01 -0.04 7.03 6.95 1ni7A13 ASN 3 HD22 -0.00 0.04 -0.20 -0.04 7.74 7.54 1ni7A13 PRO 4 HA 0.03 0.07 0.54 -0.51 4.44 4.57 1ni7A13 PRO 4 HB2 0.10 0.03 0.07 -0.04 2.28 2.44 1ni7A13 PRO 4 HB3 0.04 0.03 0.06 -0.04 2.02 2.10 1ni7A13 PRO 4 HG2 0.03 0.03 0.13 -0.04 2.03 2.18 1ni7A13 PRO 4 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 1ni7A13 PRO 4 HD2 0.01 0.10 0.18 -0.04 3.68 3.93 1ni7A13 PRO 4 HD3 0.01 0.16 0.19 -0.04 3.65 3.96 1ni7A13 GLN 5 H 0.10 0.28 0.17 -0.55 8.47 8.48 1ni7A13 GLN 5 HA 0.10 0.10 0.76 -0.75 4.36 4.56 1ni7A13 GLN 5 HB2 0.02 -0.05 -0.04 -0.04 2.15 2.04 1ni7A13 GLN 5 HB3 0.03 0.02 -0.30 -0.04 2.02 1.73 1ni7A13 GLN 5 HG2 0.04 0.03 0.21 -0.04 2.40 2.63 1ni7A13 GLN 5 HG3 0.02 0.00 -0.01 -0.04 2.39 2.37 1ni7A13 GLN 5 HE21 0.02 0.14 -0.27 -0.04 6.97 6.82 1ni7A13 GLN 5 HE22 0.01 -0.06 -0.05 -0.04 7.69 7.55 1ni7A13 PHE 6 H 0.03 0.32 0.15 -0.55 8.34 8.29 1ni7A13 PHE 6 HA -0.13 0.09 0.37 -0.75 4.62 4.20 1ni7A13 PHE 6 HB2 -0.10 0.03 0.12 -0.04 3.15 3.16 1ni7A13 PHE 6 HB3 -0.07 0.18 -0.29 -0.04 3.06 2.84 1ni7A13 PHE 6 HD2 -0.06 -0.02 -0.27 -0.04 7.28 6.89 1ni7A13 PHE 6 HE2 -0.05 0.00 -0.16 -0.04 7.38 7.14 1ni7A13 PHE 6 HZ -0.04 0.00 -0.11 -0.04 7.32 7.13 1ni7A13 ALA 7 H -0.09 0.27 0.16 -0.55 8.40 8.19 1ni7A13 ALA 7 HA -0.38 0.19 0.92 -0.75 4.34 4.31 1ni7A13 ALA 7 HB3 -0.07 0.01 -0.04 -0.04 1.41 1.27 1ni7A13 GLY 8 H -0.19 0.21 0.02 -0.55 8.43 7.92 1ni7A13 GLY 8 HA2 -0.10 0.21 0.86 -0.51 4.01 4.47 1ni7A13 GLY 8 HA3 -0.08 0.01 0.28 -0.51 4.01 3.71 1ni7A13 HIS 9 H -0.30 0.22 -0.02 -0.55 8.41 7.77 1ni7A13 HIS 9 HA -0.17 0.24 0.82 -0.75 4.63 4.77 1ni7A13 HIS 9 HB2 -0.01 -0.10 0.06 -0.04 3.26 3.17 1ni7A13 HIS 9 HB3 0.04 0.04 0.05 -0.04 3.20 3.28 1ni7A13 HIS 9 HD2 0.05 -0.09 -0.09 -0.04 6.97 6.79 1ni7A13 HIS 9 HE1 0.18 0.04 0.10 -0.04 7.75 8.02 1ni7A13 PRO 10 HA -0.16 0.12 0.44 -0.51 4.44 4.34 1ni7A13 PRO 10 HB2 -0.21 -0.09 0.05 -0.04 2.28 1.99 1ni7A13 PRO 10 HB3 -0.17 0.07 0.08 -0.04 2.02 1.96 1ni7A13 PRO 10 HG2 -0.69 0.03 0.02 -0.04 2.03 1.35 1ni7A13 PRO 10 HG3 -0.28 0.11 0.05 -0.04 2.03 1.87 1ni7A13 PRO 10 HD2 -0.82 0.08 0.19 -0.04 3.68 3.10 1ni7A13 PRO 10 HD3 -0.26 0.30 0.26 -0.04 3.65 3.90 1ni7A13 PHE 11 H -0.27 0.11 -0.37 -0.55 8.34 7.26 1ni7A13 PHE 11 HA 0.07 0.17 0.45 -0.75 4.62 4.56 1ni7A13 PHE 11 HB2 0.29 0.02 0.08 -0.04 3.15 3.50 1ni7A13 PHE 11 HB3 0.11 0.07 -0.07 -0.04 3.06 3.13 1ni7A13 PHE 11 HD2 0.05 0.04 -0.03 -0.04 7.28 7.29 1ni7A13 PHE 11 HE2 0.02 0.02 0.00 -0.04 7.38 7.39 1ni7A13 PHE 11 HZ 0.02 0.28 0.07 -0.04 7.32 7.66 1ni7A13 GLY 12 H 0.10 0.18 0.19 -0.55 8.43 8.35 1ni7A13 GLY 12 HA2 0.16 0.00 0.28 -0.51 4.01 3.95 1ni7A13 GLY 12 HA3 0.17 0.20 0.70 -0.51 4.01 4.57 1ni7A13 THR 13 H 0.05 -0.03 0.05 -0.55 8.28 7.80 1ni7A13 THR 13 HA 0.04 0.12 0.46 -0.75 4.39 4.25 1ni7A13 THR 13 HB -0.06 0.01 -0.36 -0.04 4.32 3.87 1ni7A13 THR 13 HG23 -0.03 -0.04 -0.11 -0.04 1.22 1.00 1ni7A13 THR 14 H -0.01 0.16 0.27 -0.55 8.28 8.16 1ni7A13 THR 14 HA 0.00 0.24 0.98 -0.75 4.39 4.86 1ni7A13 THR 14 HB -0.03 0.00 0.12 -0.04 4.32 4.37 1ni7A13 THR 14 HG23 -0.02 0.00 -0.04 -0.04 1.22 1.12 1ni7A13 VAL 15 H 0.01 0.29 0.24 -0.55 8.24 8.22 1ni7A13 VAL 15 HA 0.03 0.10 0.68 -0.75 4.13 4.19 1ni7A13 VAL 15 HB 0.06 0.07 -0.18 -0.04 2.12 2.04 1ni7A13 VAL 15 HG13 0.29 0.00 -0.12 -0.04 0.97 1.11 1ni7A13 VAL 15 HG23 -0.04 0.01 -0.06 -0.04 0.95 0.82 1ni7A13 THR 16 H 0.03 0.22 0.15 -0.55 8.28 8.13 1ni7A13 THR 16 HA 0.05 0.35 0.82 -0.75 4.39 4.86 1ni7A13 THR 16 HB 0.02 -0.10 0.15 -0.04 4.32 4.35 1ni7A13 THR 16 HG23 0.04 0.04 -0.19 -0.04 1.22 1.07 1ni7A13 ALA 17 H 0.01 0.29 0.12 -0.55 8.40 8.28 1ni7A13 ALA 17 HA -0.02 0.10 0.35 -0.75 4.34 4.02 1ni7A13 ALA 17 HB3 -0.02 0.05 0.06 -0.04 1.41 1.46 1ni7A13 GLU 18 H 0.01 0.03 -0.30 -0.55 8.60 7.79 1ni7A13 GLU 18 HA 0.00 0.20 0.52 -0.75 4.29 4.25 1ni7A13 GLU 18 HB2 0.00 0.04 0.06 -0.04 2.09 2.15 1ni7A13 GLU 18 HB3 0.00 -0.05 0.10 -0.04 1.99 1.99 1ni7A13 GLU 18 HG2 -0.00 -0.00 -0.09 -0.04 2.34 2.20 1ni7A13 GLU 18 HG3 -0.00 0.05 -0.02 -0.04 2.34 2.33 1ni7A13 THR 19 H -0.00 0.06 -0.01 -0.55 8.28 7.78 1ni7A13 THR 19 HA -0.03 0.09 0.38 -0.75 4.39 4.08 1ni7A13 THR 19 HB -0.00 -0.18 0.27 -0.04 4.32 4.37 1ni7A13 THR 19 HG23 -0.03 0.03 -0.01 -0.04 1.22 1.16 1ni7A13 LEU 20 H -0.02 0.54 -0.38 -0.55 8.37 7.97 1ni7A13 LEU 20 HA -0.16 0.05 0.38 -0.75 4.35 3.87 1ni7A13 LEU 20 HB2 0.01 0.09 0.02 -0.04 1.64 1.71 1ni7A13 LEU 20 HB3 0.04 -0.03 -0.07 -0.04 1.64 1.54 1ni7A13 LEU 20 HG 0.02 -0.08 -0.12 -0.04 1.64 1.43 1ni7A13 LEU 20 HD13 0.02 0.01 -0.31 -0.04 0.93 0.61 1ni7A13 LEU 20 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 1ni7A13 ARG 21 H -0.00 0.33 -0.34 -0.55 8.46 7.90 1ni7A13 ARG 21 HA 0.20 0.02 0.45 -0.75 4.34 4.25 1ni7A13 ARG 21 HB2 0.03 0.26 0.30 -0.04 1.90 2.45 1ni7A13 ARG 21 HB3 0.02 -0.01 0.01 -0.04 1.80 1.77 1ni7A13 ARG 21 HG2 0.10 -0.03 0.09 -0.04 1.67 1.79 1ni7A13 ARG 21 HG3 0.03 0.00 0.00 -0.04 1.67 1.66 1ni7A13 ARG 21 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 1ni7A13 ARG 21 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 1ni7A13 ASN 22 H -0.06 0.37 -0.46 -0.55 8.53 7.84 1ni7A13 ASN 22 HA -0.03 0.03 0.39 -0.75 4.76 4.40 1ni7A13 ASN 22 HB2 -0.05 0.07 0.19 -0.04 2.88 3.05 1ni7A13 ASN 22 HB3 -0.06 -0.01 -0.04 -0.04 2.79 2.64 1ni7A13 ASN 22 HD21 -0.03 -0.00 0.01 -0.04 7.03 6.97 1ni7A13 ASN 22 HD22 -0.02 -0.02 -0.01 -0.04 7.74 7.65 1ni7A13 THR 23 H -0.23 0.35 -0.45 -0.55 8.28 7.40 1ni7A13 THR 23 HA -0.14 0.10 0.64 -0.75 4.39 4.23 1ni7A13 THR 23 HB -0.70 0.18 0.15 -0.04 4.32 3.91 1ni7A13 THR 23 HG23 -0.23 -0.03 -0.02 -0.04 1.22 0.90 1ni7A13 PHE 24 H -0.24 0.22 -0.07 -0.55 8.34 7.70 1ni7A13 PHE 24 HA -0.05 0.01 0.62 -0.75 4.62 4.45 1ni7A13 PHE 24 HB2 -0.09 0.05 0.11 -0.04 3.15 3.18 1ni7A13 PHE 24 HB3 -0.13 0.08 0.04 -0.04 3.06 3.01 1ni7A13 PHE 24 HD2 -0.07 -0.01 -0.08 -0.04 7.28 7.07 1ni7A13 PHE 24 HE2 -0.05 -0.07 -0.07 -0.04 7.38 7.16 1ni7A13 PHE 24 HZ -0.04 -0.06 -0.07 -0.04 7.32 7.11 1ni7A13 ALA 25 H 0.03 0.56 -0.11 -0.55 8.40 8.33 1ni7A13 ALA 25 HA 0.02 -0.02 0.28 -0.75 4.34 3.87 1ni7A13 ALA 25 HB3 -0.00 -0.03 0.06 -0.04 1.41 1.39 1ni7A13 PRO 26 HA 0.01 0.06 0.49 -0.51 4.44 4.49 1ni7A13 PRO 26 HB2 0.01 -0.05 -0.04 -0.04 2.28 2.16 1ni7A13 PRO 26 HB3 0.00 -0.02 0.04 -0.04 2.02 2.00 1ni7A13 PRO 26 HG2 -0.01 0.09 0.04 -0.04 2.03 2.11 1ni7A13 PRO 26 HG3 -0.02 0.03 0.05 -0.04 2.03 2.05 1ni7A13 PRO 26 HD2 -0.00 0.02 -1.10 -0.04 3.68 2.55 1ni7A13 PRO 26 HD3 -0.01 0.20 -0.10 -0.04 3.65 3.69 1ni7A13 LEU 27 H 0.04 0.25 -0.19 -0.55 8.37 7.93 1ni7A13 LEU 27 HA 0.05 -0.12 0.45 -0.75 4.35 3.97 1ni7A13 LEU 27 HB2 0.17 0.03 0.25 -0.04 1.64 2.06 1ni7A13 LEU 27 HB3 0.10 -0.14 0.11 -0.04 1.64 1.66 1ni7A13 LEU 27 HG 0.03 0.27 0.21 -0.04 1.64 2.12 1ni7A13 LEU 27 HD13 0.11 -0.06 -0.08 -0.04 0.93 0.86 1ni7A13 LEU 27 HD23 0.04 -0.04 0.03 -0.04 0.89 0.88 1ni7A13 THR 28 H 0.03 0.19 0.43 -0.55 8.28 8.38 1ni7A13 THR 28 HA 0.00 0.21 0.53 -0.75 4.39 4.38 1ni7A13 THR 28 HB 0.02 0.18 0.17 -0.04 4.32 4.65 1ni7A13 THR 28 HG23 0.03 -0.04 0.02 -0.04 1.22 1.19 1ni7A13 GLN 29 H 0.05 0.04 -0.08 -0.55 8.47 7.94 1ni7A13 GLN 29 HA 0.10 0.16 0.71 -0.75 4.36 4.57 1ni7A13 GLN 29 HB2 0.07 -0.01 0.14 -0.04 2.15 2.31 1ni7A13 GLN 29 HB3 0.09 -0.07 0.04 -0.04 2.02 2.04 1ni7A13 GLN 29 HG2 0.05 0.03 0.03 -0.04 2.40 2.48 1ni7A13 GLN 29 HG3 0.05 0.02 -0.05 -0.04 2.39 2.37 1ni7A13 GLN 29 HE21 0.05 -0.09 0.12 -0.04 6.97 7.00 1ni7A13 GLN 29 HE22 0.04 0.06 0.04 -0.04 7.69 7.79 1ni7A13 TRP 30 H 0.27 0.27 0.21 -0.55 7.97 8.17 1ni7A13 TRP 30 HA -0.01 0.17 0.35 -0.75 4.62 4.38 1ni7A13 TRP 30 HB2 -0.02 0.10 0.19 -0.04 3.23 3.45 1ni7A13 TRP 30 HB3 -0.04 -0.05 0.07 -0.04 3.23 3.18 1ni7A13 TRP 30 HD1 0.04 -0.19 -0.08 -0.04 7.22 6.95 1ni7A13 TRP 30 HE1 0.07 -0.01 0.06 -0.04 10.20 10.28 1ni7A13 TRP 30 HE3 -0.02 -0.01 0.05 -0.04 7.59 7.57 1ni7A13 TRP 30 HZ2 -0.01 -0.16 -0.08 -0.04 7.44 7.15 1ni7A13 TRP 30 HZ3 -0.02 0.00 0.00 -0.04 7.13 7.08 1ni7A13 TRP 30 HH2 -0.02 -0.04 -0.06 -0.04 7.19 7.03 1ni7A13 GLU 31 H 0.20 0.10 -0.24 -0.55 8.60 8.11 1ni7A13 GLU 31 HA 0.16 0.04 0.26 -0.75 4.29 4.00 1ni7A13 GLU 31 HB2 0.09 -0.03 0.04 -0.04 2.09 2.16 1ni7A13 GLU 31 HB3 0.09 0.06 -0.11 -0.04 1.99 1.99 1ni7A13 GLU 31 HG2 0.08 0.01 0.03 -0.04 2.34 2.42 1ni7A13 GLU 31 HG3 0.03 -0.00 0.03 -0.04 2.34 2.36 1ni7A13 ASP 32 H 0.13 0.54 -0.54 -0.55 8.40 7.98 1ni7A13 ASP 32 HA 0.12 0.01 0.42 -0.75 4.63 4.43 1ni7A13 ASP 32 HB2 0.11 0.24 0.15 -0.04 2.71 3.17 1ni7A13 ASP 32 HB3 0.13 -0.02 0.02 -0.04 2.70 2.79 1ni7A13 LYS 33 H 0.06 0.32 0.05 -0.55 8.42 8.31 1ni7A13 LYS 33 HA 0.15 -0.00 0.36 -0.75 4.32 4.07 1ni7A13 LYS 33 HB2 -0.29 0.09 0.22 -0.04 1.87 1.85 1ni7A13 LYS 33 HB3 -0.46 -0.04 -0.02 -0.04 1.79 1.23 1ni7A13 LYS 33 HG2 -1.48 -0.05 0.02 -0.04 1.46 -0.09 1ni7A13 LYS 33 HG3 -0.19 0.01 0.07 -0.04 1.46 1.31 1ni7A13 LYS 33 HD2 -1.22 -0.06 0.04 -0.04 1.69 0.41 1ni7A13 LYS 33 HD3 -0.82 0.18 0.03 -0.04 1.68 1.02 1ni7A13 LYS 33 HE2 -0.20 0.26 -0.01 -0.04 2.99 3.00 1ni7A13 LYS 33 HE3 -0.33 -0.19 -0.24 -0.04 2.99 2.20 1ni7A13 TYR 34 H 0.38 0.50 -0.17 -0.55 8.29 8.45 1ni7A13 TYR 34 HA 0.11 -0.03 0.36 -0.75 4.56 4.26 1ni7A13 TYR 34 HB2 0.25 0.04 -0.00 -0.04 3.06 3.31 1ni7A13 TYR 34 HB3 0.12 0.08 -0.08 -0.04 2.98 3.06 1ni7A13 TYR 34 HD2 0.16 0.04 -0.02 -0.04 7.15 7.30 1ni7A13 TYR 34 HE2 0.05 -0.01 -0.02 -0.04 6.85 6.83 1ni7A13 ARG 35 H 0.20 0.33 -0.62 -0.55 8.46 7.83 1ni7A13 ARG 35 HA 0.12 -0.00 0.56 -0.75 4.34 4.26 1ni7A13 ARG 35 HB2 0.13 0.15 0.43 -0.04 1.90 2.57 1ni7A13 ARG 35 HB3 0.10 -0.07 0.11 -0.04 1.80 1.90 1ni7A13 ARG 35 HG2 0.10 -0.06 0.06 -0.04 1.67 1.73 1ni7A13 ARG 35 HG3 0.10 -0.00 -0.00 -0.04 1.67 1.72 1ni7A13 ARG 35 HD2 0.06 -0.01 -0.04 -0.04 3.22 3.19 1ni7A13 ARG 35 HD3 0.06 -0.03 -0.01 -0.04 3.22 3.20 1ni7A13 GLN 36 H 0.15 0.75 0.20 -0.55 8.47 9.02 1ni7A13 GLN 36 HA 0.07 0.01 0.38 -0.75 4.36 4.07 1ni7A13 GLN 36 HB2 0.09 0.01 0.08 -0.04 2.15 2.28 1ni7A13 GLN 36 HB3 0.27 0.09 0.08 -0.04 2.02 2.41 1ni7A13 GLN 36 HG2 -0.08 0.04 -0.07 -0.04 2.40 2.26 1ni7A13 GLN 36 HG3 0.08 -0.04 -0.31 -0.04 2.39 2.07 1ni7A13 GLN 36 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 1ni7A13 GLN 36 HE22 0.01 0.03 0.01 -0.04 7.69 7.71 1ni7A13 LEU 37 H 0.14 0.75 -0.22 -0.55 8.37 8.48 1ni7A13 LEU 37 HA 0.09 -0.02 0.31 -0.75 4.35 3.98 1ni7A13 LEU 37 HB2 -0.04 0.12 0.08 -0.04 1.64 1.76 1ni7A13 LEU 37 HB3 -0.07 -0.10 -0.05 -0.04 1.64 1.39 1ni7A13 LEU 37 HG 0.05 0.22 -0.02 -0.04 1.64 1.85 1ni7A13 LEU 37 HD13 -0.03 -0.05 -0.13 -0.04 0.93 0.68 1ni7A13 LEU 37 HD23 0.07 -0.04 -0.07 -0.04 0.89 0.81 1ni7A13 ILE 38 H 0.01 0.46 -0.34 -0.55 8.25 7.83 1ni7A13 ILE 38 HA -0.01 -0.08 0.22 -0.75 4.18 3.57 1ni7A13 ILE 38 HB 0.03 0.31 0.18 -0.04 1.89 2.37 1ni7A13 ILE 38 HG12 -0.00 -0.16 0.06 -0.04 1.49 1.35 1ni7A13 ILE 38 HG13 -0.07 -0.11 0.03 -0.04 1.21 1.02 1ni7A13 ILE 38 HG23 0.02 -0.03 -0.05 -0.04 0.93 0.83 1ni7A13 ILE 38 HD13 0.04 0.02 0.18 -0.04 0.88 1.09 1ni7A13 MET 39 H 0.05 0.37 -0.26 -0.55 8.47 8.08 1ni7A13 MET 39 HA 0.04 0.01 0.56 -0.75 4.52 4.38 1ni7A13 MET 39 HB2 0.05 0.16 0.19 -0.04 2.15 2.51 1ni7A13 MET 39 HB3 0.04 -0.06 0.05 -0.04 2.03 2.01 1ni7A13 MET 39 HG2 0.04 -0.05 -0.01 -0.04 2.63 2.57 1ni7A13 MET 39 HG3 0.04 0.02 0.01 -0.04 2.56 2.59 1ni7A13 MET 39 HE3 0.03 -0.00 -0.02 -0.04 2.10 2.06 1ni7A13 LEU 40 H 0.06 0.60 -0.06 -0.55 8.37 8.42 1ni7A13 LEU 40 HA 0.12 -0.03 0.31 -0.75 4.35 4.00 1ni7A13 LEU 40 HB2 0.06 0.09 0.21 -0.04 1.64 1.97 1ni7A13 LEU 40 HB3 0.02 -0.09 0.03 -0.04 1.64 1.56 1ni7A13 LEU 40 HG 0.10 -0.01 -0.01 -0.04 1.64 1.68 1ni7A13 LEU 40 HD13 0.11 -0.02 -0.08 -0.04 0.93 0.90 1ni7A13 LEU 40 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.86 1ni7A13 GLY 41 H 0.06 0.28 -0.71 -0.55 8.43 7.51 1ni7A13 GLY 41 HA2 0.10 0.02 0.40 -0.51 4.01 4.02 1ni7A13 GLY 41 HA3 0.06 0.03 0.23 -0.51 4.01 3.82 1ni7A13 LYS 42 H 0.05 0.15 0.04 -0.55 8.42 8.11 1ni7A13 LYS 42 HA 0.04 0.01 0.37 -0.75 4.32 3.99 1ni7A13 LYS 42 HB2 0.04 0.08 0.23 -0.04 1.87 2.17 1ni7A13 LYS 42 HB3 0.02 -0.04 0.04 -0.04 1.79 1.78 1ni7A13 LYS 42 HG2 0.03 -0.02 0.08 -0.04 1.46 1.51 1ni7A13 LYS 42 HG3 0.04 0.07 0.20 -0.04 1.46 1.73 1ni7A13 LYS 42 HD2 0.03 -0.03 0.07 -0.04 1.69 1.72 1ni7A13 LYS 42 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 1ni7A13 LYS 42 HE2 0.03 0.04 -0.04 -0.04 2.99 2.97 1ni7A13 LYS 42 HE3 0.03 -0.04 -0.05 -0.04 2.99 2.89 1ni7A13 GLN 43 H 0.06 0.31 -0.22 -0.55 8.47 8.08 1ni7A13 GLN 43 HA 0.01 -0.05 0.27 -0.75 4.36 3.84 1ni7A13 GLN 43 HB2 0.12 0.15 0.03 -0.04 2.15 2.40 1ni7A13 GLN 43 HB3 -0.04 -0.07 -0.04 -0.04 2.02 1.83 1ni7A13 GLN 43 HG2 -0.00 -0.02 0.01 -0.04 2.40 2.34 1ni7A13 GLN 43 HG3 0.04 0.02 -0.03 -0.04 2.39 2.38 1ni7A13 GLN 43 HE21 0.02 0.00 -0.08 -0.04 6.97 6.87 1ni7A13 GLN 43 HE22 0.01 -0.04 -0.05 -0.04 7.69 7.57 1ni7A13 LEU 44 H 0.13 0.18 -0.43 -0.55 8.37 7.70 1ni7A13 LEU 44 HA 0.06 -0.08 0.44 -0.75 4.35 4.02 1ni7A13 LEU 44 HB2 0.29 -0.09 0.18 -0.04 1.64 1.98 1ni7A13 LEU 44 HB3 0.12 0.14 0.17 -0.04 1.64 2.02 1ni7A13 LEU 44 HG 0.09 0.18 0.04 -0.04 1.64 1.92 1ni7A13 LEU 44 HD13 0.25 -0.05 0.08 -0.04 0.93 1.18 1ni7A13 LEU 44 HD23 0.11 0.00 0.09 -0.04 0.89 1.05 1ni7A13 PRO 45 HA -0.01 0.13 0.57 -0.51 4.44 4.61 1ni7A13 PRO 45 HB2 -0.06 0.01 -0.07 -0.04 2.28 2.12 1ni7A13 PRO 45 HB3 -0.05 0.03 0.12 -0.04 2.02 2.08 1ni7A13 PRO 45 HG2 -0.04 -0.07 0.02 -0.04 2.03 1.90 1ni7A13 PRO 45 HG3 -0.06 0.07 0.08 -0.04 2.03 2.08 1ni7A13 PRO 45 HD2 0.04 0.01 0.22 -0.04 3.68 3.90 1ni7A13 PRO 45 HD3 -0.02 0.16 0.27 -0.04 3.65 4.02 1ni7A13 ALA 46 H -0.02 0.10 0.13 -0.55 8.40 8.07 1ni7A13 ALA 46 HA -0.01 0.06 0.42 -0.75 4.34 4.05 1ni7A13 ALA 46 HB3 -0.03 -0.00 0.10 -0.04 1.41 1.45 1ni7A13 LEU 47 H -0.01 0.18 0.25 -0.55 8.37 8.24 1ni7A13 LEU 47 HA -0.04 0.06 0.33 -0.75 4.35 3.94 1ni7A13 LEU 47 HB2 0.01 0.10 0.10 -0.04 1.64 1.81 1ni7A13 LEU 47 HB3 -0.07 -0.09 -0.05 -0.04 1.64 1.39 1ni7A13 LEU 47 HG -0.02 -0.02 -0.10 -0.04 1.64 1.46 1ni7A13 LEU 47 HD13 0.06 0.05 -0.07 -0.04 0.93 0.93 1ni7A13 LEU 47 HD23 0.06 -0.01 -0.35 -0.04 0.89 0.54 1ni7A13 PRO 48 HA -0.08 0.16 0.53 -0.51 4.44 4.54 1ni7A13 PRO 48 HB2 -0.06 -0.20 0.07 -0.04 2.28 2.05 1ni7A13 PRO 48 HB3 -0.06 0.13 0.14 -0.04 2.02 2.19 1ni7A13 PRO 48 HG2 -0.07 -0.09 0.04 -0.04 2.03 1.87 1ni7A13 PRO 48 HG3 -0.08 0.15 0.09 -0.04 2.03 2.14 1ni7A13 PRO 48 HD2 -0.06 0.04 0.13 -0.04 3.68 3.74 1ni7A13 PRO 48 HD3 -0.08 0.28 0.18 -0.04 3.65 3.99 1ni7A13 ASP 49 H -0.09 0.20 0.16 -0.55 8.40 8.13 1ni7A13 ASP 49 HA -0.20 0.14 0.36 -0.75 4.63 4.18 1ni7A13 ASP 49 HB2 -0.11 0.06 0.09 -0.04 2.71 2.71 1ni7A13 ASP 49 HB3 -0.07 -0.02 0.11 -0.04 2.70 2.68 1ni7A13 GLU 50 H -0.06 0.07 -0.16 -0.55 8.60 7.91 1ni7A13 GLU 50 HA -0.03 0.12 0.32 -0.75 4.29 3.95 1ni7A13 GLU 50 HB2 -0.03 -0.00 0.07 -0.04 2.09 2.09 1ni7A13 GLU 50 HB3 -0.03 -0.01 -0.01 -0.04 1.99 1.90 1ni7A13 GLU 50 HG2 -0.01 0.04 -0.08 -0.04 2.34 2.25 1ni7A13 GLU 50 HG3 -0.01 0.04 -0.10 -0.04 2.34 2.23 1ni7A13 LEU 51 H -0.05 0.10 -0.38 -0.55 8.37 7.48 1ni7A13 LEU 51 HA 0.01 0.14 0.42 -0.75 4.35 4.16 1ni7A13 LEU 51 HB2 -0.04 0.08 -0.00 -0.04 1.64 1.63 1ni7A13 LEU 51 HB3 0.03 0.05 -0.13 -0.04 1.64 1.54 1ni7A13 LEU 51 HG -0.08 0.05 -0.15 -0.04 1.64 1.41 1ni7A13 LEU 51 HD13 -0.14 -0.00 -0.14 -0.04 0.93 0.61 1ni7A13 LEU 51 HD23 -0.03 -0.02 -0.25 -0.04 0.89 0.55 1ni7A13 LYS 52 H -0.11 0.39 -0.28 -0.55 8.42 7.87 1ni7A13 LYS 52 HA -0.12 -0.00 0.26 -0.75 4.32 3.70 1ni7A13 LYS 52 HB2 -0.31 0.05 0.08 -0.04 1.87 1.65 1ni7A13 LYS 52 HB3 -0.41 0.02 -0.08 -0.04 1.79 1.28 1ni7A13 LYS 52 HG2 -1.09 -0.04 -0.06 -0.04 1.46 0.22 1ni7A13 LYS 52 HG3 -0.54 0.02 -0.16 -0.04 1.46 0.74 1ni7A13 LYS 52 HD2 -1.57 0.00 -0.11 -0.04 1.69 -0.03 1ni7A13 LYS 52 HD3 -2.88 -0.06 -0.14 -0.04 1.68 -1.44 1ni7A13 LYS 52 HE2 -0.49 0.12 -0.23 -0.04 2.99 2.34 1ni7A13 LYS 52 HE3 -0.50 -0.05 -0.10 -0.04 2.99 2.30 1ni7A13 ALA 53 H -0.05 0.45 -0.41 -0.55 8.40 7.85 1ni7A13 ALA 53 HA 0.04 0.04 0.43 -0.75 4.34 4.09 1ni7A13 ALA 53 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 1ni7A13 GLN 54 H 0.04 0.18 -0.56 -0.55 8.47 7.58 1ni7A13 GLN 54 HA 0.05 0.08 0.65 -0.75 4.36 4.38 1ni7A13 GLN 54 HB2 0.08 -0.01 0.18 -0.04 2.15 2.36 1ni7A13 GLN 54 HB3 0.15 -0.06 0.07 -0.04 2.02 2.14 1ni7A13 GLN 54 HG2 0.03 -0.07 -0.01 -0.04 2.40 2.32 1ni7A13 GLN 54 HG3 0.05 -0.02 0.05 -0.04 2.39 2.43 1ni7A13 GLN 54 HE21 0.01 -0.13 -0.08 -0.04 6.97 6.73 1ni7A13 GLN 54 HE22 0.01 -0.11 -0.00 -0.04 7.69 7.54 1ni7A13 ALA 55 H 0.10 0.18 -0.50 -0.55 8.40 7.64 1ni7A13 ALA 55 HA 0.01 0.07 0.78 -0.75 4.34 4.43 1ni7A13 ALA 55 HB3 0.18 -0.06 -0.20 -0.04 1.41 1.30 1ni7A13 LYS 56 H 0.04 0.88 0.39 -0.55 8.42 9.18 1ni7A13 LYS 56 HA 0.06 0.19 0.98 -0.75 4.32 4.79 1ni7A13 LYS 56 HB2 -0.03 0.12 0.21 -0.04 1.87 2.13 1ni7A13 LYS 56 HB3 -0.00 0.01 0.03 -0.04 1.79 1.79 1ni7A13 LYS 56 HG2 -0.01 0.03 0.09 -0.04 1.46 1.52 1ni7A13 LYS 56 HG3 -0.09 0.02 -0.02 -0.04 1.46 1.33 1ni7A13 LYS 56 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1ni7A13 LYS 56 HD3 -0.00 -0.03 0.04 -0.04 1.68 1.65 1ni7A13 LYS 56 HE2 -0.09 -0.00 0.02 -0.04 2.99 2.87 1ni7A13 LYS 56 HE3 0.04 -0.02 -0.00 -0.04 2.99 2.97 1ni7A13 GLU 57 H 0.01 0.14 0.20 -0.55 8.60 8.41 1ni7A13 GLU 57 HA -0.41 0.14 0.75 -0.75 4.29 4.01 1ni7A13 GLU 57 HB2 -0.00 0.03 0.16 -0.04 2.09 2.23 1ni7A13 GLU 57 HB3 -0.13 -0.04 -0.02 -0.04 1.99 1.75 1ni7A13 GLU 57 HG2 -0.48 -0.06 0.01 -0.04 2.34 1.77 1ni7A13 GLU 57 HG3 0.13 0.06 -0.03 -0.04 2.34 2.46 1ni7A13 ILE 58 H -0.53 0.52 0.37 -0.55 8.25 8.05 1ni7A13 ILE 58 HA -0.14 0.13 0.85 -0.75 4.18 4.27 1ni7A13 ILE 58 HB -0.17 -0.01 -0.01 -0.04 1.89 1.67 1ni7A13 ILE 58 HG12 -0.06 0.18 -0.32 -0.04 1.49 1.26 1ni7A13 ILE 58 HG13 -0.07 0.08 -0.52 -0.04 1.21 0.67 1ni7A13 ILE 58 HG23 -0.08 -0.03 -0.23 -0.04 0.93 0.54 1ni7A13 ILE 58 HD13 -0.01 -0.02 -0.17 -0.04 0.88 0.64 1ni7A13 ALA 59 H -0.13 0.28 -0.02 -0.55 8.40 7.99 1ni7A13 ALA 59 HA -0.17 0.10 0.93 -0.75 4.34 4.45 1ni7A13 ALA 59 HB3 -0.12 0.02 0.04 -0.04 1.41 1.31 1ni7A13 GLY 60 H -0.10 0.10 -0.07 -0.55 8.43 7.81 1ni7A13 GLY 60 HA2 -0.05 0.11 0.34 -0.51 4.01 3.90 1ni7A13 GLY 60 HA3 -0.06 0.08 0.33 -0.51 4.01 3.85 1ni7A13 CYS 61 H -0.07 0.17 0.08 -0.55 8.50 8.13 1ni7A13 CYS 61 HA -0.04 0.21 0.75 -0.75 4.58 4.74 1ni7A13 CYS 61 HB2 -0.06 0.09 -0.08 -0.04 2.97 2.87 1ni7A13 CYS 61 HB3 -0.04 -0.17 0.14 -0.04 2.97 2.86 1ni7A13 GLU 62 H -0.03 0.10 0.14 -0.55 8.60 8.27 1ni7A13 GLU 62 HA -0.01 0.09 0.35 -0.75 4.29 3.96 1ni7A13 GLU 62 HB2 -0.01 -0.07 0.18 -0.04 2.09 2.15 1ni7A13 GLU 62 HB3 -0.00 -0.02 0.01 -0.04 1.99 1.94 1ni7A13 GLU 62 HG2 -0.00 0.08 0.11 -0.04 2.34 2.49 1ni7A13 GLU 62 HG3 -0.00 -0.01 0.08 -0.04 2.34 2.36 1ni7A13 ASN 63 H -0.03 0.14 -0.32 -0.55 8.53 7.77 1ni7A13 ASN 63 HA -0.03 0.21 0.52 -0.75 4.76 4.71 1ni7A13 ASN 63 HB2 0.01 -0.24 -0.01 -0.04 2.88 2.60 1ni7A13 ASN 63 HB3 0.02 -0.05 0.20 -0.04 2.79 2.91 1ni7A13 ASN 63 HD21 0.02 -0.22 -0.13 -0.04 7.03 6.66 1ni7A13 ASN 63 HD22 0.02 0.06 -0.06 -0.04 7.74 7.71 1ni7A13 ARG 64 H -0.05 0.11 0.16 -0.55 8.46 8.13 1ni7A13 ARG 64 HA -0.31 0.09 0.41 -0.75 4.34 3.78 1ni7A13 ARG 64 HB2 0.01 -0.05 0.14 -0.04 1.90 1.96 1ni7A13 ARG 64 HB3 -0.45 0.04 -0.09 -0.04 1.80 1.27 1ni7A13 ARG 64 HG2 -1.16 0.05 0.01 -0.04 1.67 0.53 1ni7A13 ARG 64 HG3 -0.31 -0.01 0.08 -0.04 1.67 1.39 1ni7A13 ARG 64 HD2 0.30 -0.03 0.01 -0.04 3.22 3.46 1ni7A13 ARG 64 HD3 0.32 0.05 -0.02 -0.04 3.22 3.52 1ni7A13 VAL 65 H -0.64 0.33 0.35 -0.55 8.24 7.73 1ni7A13 VAL 65 HA -0.04 0.14 0.97 -0.75 4.13 4.44 1ni7A13 VAL 65 HB -0.17 0.07 0.14 -0.04 2.12 2.12 1ni7A13 VAL 65 HG13 -0.03 0.00 -0.15 -0.04 0.97 0.75 1ni7A13 VAL 65 HG23 -0.07 0.03 -0.09 -0.04 0.95 0.78 1ni7A13 TRP 66 H 0.26 0.68 0.40 -0.55 7.97 8.76 1ni7A13 TRP 66 HA 0.01 0.45 1.15 -0.75 4.62 5.48 1ni7A13 TRP 66 HB2 0.02 -0.06 0.06 -0.04 3.23 3.22 1ni7A13 TRP 66 HB3 0.03 0.05 0.00 -0.04 3.23 3.27 1ni7A13 TRP 66 HD1 0.01 0.17 -0.26 -0.04 7.22 7.10 1ni7A13 TRP 66 HE1 0.01 0.02 -0.12 -0.04 10.20 10.07 1ni7A13 TRP 66 HE3 0.02 0.05 -0.27 -0.04 7.59 7.34 1ni7A13 TRP 66 HZ2 0.01 0.02 -0.07 -0.04 7.44 7.35 1ni7A13 TRP 66 HZ3 0.01 -0.04 -0.18 -0.04 7.13 6.88 1ni7A13 TRP 66 HH2 0.01 -0.01 -0.07 -0.04 7.19 7.08 1ni7A13 LEU 67 H 0.16 0.57 0.33 -0.55 8.37 8.89 1ni7A13 LEU 67 HA 0.08 0.03 0.59 -0.75 4.35 4.29 1ni7A13 LEU 67 HB2 0.07 0.01 -0.38 -0.04 1.64 1.30 1ni7A13 LEU 67 HB3 0.08 0.03 -0.05 -0.04 1.64 1.66 1ni7A13 LEU 67 HG 0.14 -0.06 -0.08 -0.04 1.64 1.60 1ni7A13 LEU 67 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.86 1ni7A13 LEU 67 HD23 0.32 0.00 -0.18 -0.04 0.89 1.00 1ni7A13 GLY 68 H -0.31 0.45 0.17 -0.55 8.43 8.19 1ni7A13 GLY 68 HA2 -0.46 0.13 0.97 -0.51 4.01 4.14 1ni7A13 GLY 68 HA3 -0.54 0.13 0.38 -0.51 4.01 3.47 1ni7A13 TYR 69 H -0.83 0.32 0.27 -0.55 8.29 7.50 1ni7A13 TYR 69 HA -0.37 0.43 0.83 -0.75 4.56 4.70 1ni7A13 TYR 69 HB2 -0.65 -0.08 -0.09 -0.04 3.06 2.20 1ni7A13 TYR 69 HB3 -0.72 -0.08 -0.24 -0.04 2.98 1.89 1ni7A13 TYR 69 HD2 -0.15 -0.03 -0.42 -0.04 7.15 6.51 1ni7A13 TYR 69 HE2 -0.03 0.04 -0.05 -0.04 6.85 6.77 1ni7A13 THR 70 H 0.20 0.17 0.23 -0.55 8.28 8.33 1ni7A13 THR 70 HA 0.17 0.10 0.71 -0.75 4.39 4.62 1ni7A13 THR 70 HB 0.12 0.06 0.02 -0.04 4.32 4.47 1ni7A13 THR 70 HG23 0.20 -0.00 -0.19 -0.04 1.22 1.18 1ni7A13 VAL 71 H 0.09 0.15 0.18 -0.55 8.24 8.11 1ni7A13 VAL 71 HA 0.01 0.38 0.93 -0.75 4.13 4.69 1ni7A13 VAL 71 HB 0.04 -0.04 0.14 -0.04 2.12 2.22 1ni7A13 VAL 71 HG13 0.00 0.12 0.06 -0.04 0.97 1.11 1ni7A13 VAL 71 HG23 0.00 -0.04 -0.02 -0.04 0.95 0.86 1ni7A13 ALA 72 H 0.00 0.65 0.05 -0.55 8.40 8.56 1ni7A13 ALA 72 HA 0.02 0.23 0.71 -0.75 4.34 4.55 1ni7A13 ALA 72 HB3 0.01 -0.03 0.06 -0.04 1.41 1.40 1ni7A13 GLU 73 H 0.01 0.17 0.17 -0.55 8.60 8.40 1ni7A13 GLU 73 HA 0.01 0.19 0.44 -0.75 4.29 4.17 1ni7A13 GLU 73 HB2 0.01 -0.03 0.17 -0.04 2.09 2.20 1ni7A13 GLU 73 HB3 0.00 0.04 -0.01 -0.04 1.99 1.98 1ni7A13 GLU 73 HG2 0.01 0.05 0.09 -0.04 2.34 2.45 1ni7A13 GLU 73 HG3 0.01 0.01 0.06 -0.04 2.34 2.37 1ni7A13 ASN 74 H 0.00 0.01 -0.15 -0.55 8.53 7.84 1ni7A13 ASN 74 HA 0.00 0.20 0.57 -0.75 4.76 4.78 1ni7A13 ASN 74 HB2 -0.00 0.03 0.08 -0.04 2.88 2.95 1ni7A13 ASN 74 HB3 -0.00 -0.09 0.04 -0.04 2.79 2.70 1ni7A13 ASN 74 HD21 -0.01 -0.07 -0.06 -0.04 7.03 6.85 1ni7A13 ASN 74 HD22 -0.00 0.04 0.01 -0.04 7.74 7.74 1ni7A13 GLY 75 H -0.00 0.21 -0.70 -0.55 8.43 7.40 1ni7A13 GLY 75 HA2 -0.00 0.13 0.31 -0.51 4.01 3.94 1ni7A13 GLY 75 HA3 -0.00 0.13 0.70 -0.51 4.01 4.33 1ni7A13 LYS 76 H -0.01 -0.05 -0.41 -0.55 8.42 7.39 1ni7A13 LYS 76 HA -0.04 0.10 0.11 -0.75 4.32 3.74 1ni7A13 LYS 76 HB2 -0.03 -0.16 0.04 -0.04 1.87 1.67 1ni7A13 LYS 76 HB3 -0.09 0.07 -0.03 -0.04 1.79 1.69 1ni7A13 LYS 76 HG2 -0.04 0.09 -0.10 -0.04 1.46 1.37 1ni7A13 LYS 76 HG3 -0.03 -0.07 -0.00 -0.04 1.46 1.32 1ni7A13 LYS 76 HD2 -0.09 -0.09 0.04 -0.04 1.69 1.50 1ni7A13 LYS 76 HD3 -0.13 0.02 0.17 -0.04 1.68 1.69 1ni7A13 LYS 76 HE2 -0.01 0.19 0.14 -0.04 2.99 3.26 1ni7A13 LYS 76 HE3 -0.01 -0.11 0.05 -0.04 2.99 2.87 1ni7A13 MET 77 H -0.10 0.34 0.15 -0.55 8.47 8.31 1ni7A13 MET 77 HA -0.04 0.36 0.84 -0.75 4.52 4.93 1ni7A13 MET 77 HB2 -0.07 0.04 -0.01 -0.04 2.15 2.07 1ni7A13 MET 77 HB3 -0.25 -0.07 -0.08 -0.04 2.03 1.58 1ni7A13 MET 77 HG2 -0.06 0.19 -0.37 -0.04 2.63 2.35 1ni7A13 MET 77 HG3 -0.09 0.07 -0.07 -0.04 2.56 2.42 1ni7A13 MET 77 HE3 -0.23 -0.01 -0.10 -0.04 2.10 1.72 1ni7A13 HIS 78 H 0.09 0.19 0.22 -0.55 8.41 8.36 1ni7A13 HIS 78 HA 0.26 0.19 0.98 -0.75 4.63 5.30 1ni7A13 HIS 78 HB2 0.18 -0.05 0.07 -0.04 3.26 3.42 1ni7A13 HIS 78 HB3 0.34 0.06 0.08 -0.04 3.20 3.64 1ni7A13 HIS 78 HD2 0.25 0.10 0.37 -0.04 6.97 7.65 1ni7A13 HIS 78 HE1 0.04 -0.03 0.06 -0.04 7.75 7.77 1ni7A13 PHE 79 H 0.68 0.18 0.19 -0.55 8.34 8.83 1ni7A13 PHE 79 HA 0.03 0.16 0.69 -0.75 4.62 4.75 1ni7A13 PHE 79 HB2 0.11 0.02 0.08 -0.04 3.15 3.32 1ni7A13 PHE 79 HB3 0.03 -0.05 -0.03 -0.04 3.06 2.97 1ni7A13 PHE 79 HD2 0.09 0.04 -0.04 -0.04 7.28 7.33 1ni7A13 PHE 79 HE2 -0.12 0.03 -0.10 -0.04 7.38 7.15 1ni7A13 PHE 79 HZ -0.20 -0.01 -0.10 -0.04 7.32 6.97 1ni7A13 PHE 80 H -0.29 0.36 0.30 -0.55 8.34 8.15 1ni7A13 PHE 80 HA -0.12 0.00 0.58 -0.75 4.62 4.33 1ni7A13 PHE 80 HB2 0.04 -0.05 -0.00 -0.04 3.15 3.09 1ni7A13 PHE 80 HB3 0.09 0.12 -0.11 -0.04 3.06 3.13 1ni7A13 PHE 80 HD2 0.14 0.02 -0.18 -0.04 7.28 7.22 1ni7A13 PHE 80 HE2 0.06 -0.01 -0.13 -0.04 7.38 7.26 1ni7A13 PHE 80 HZ 0.01 0.08 -0.22 -0.04 7.32 7.15 1ni7A13 GLY 81 H 0.10 0.18 0.11 -0.55 8.43 8.28 1ni7A13 GLY 81 HA2 0.19 0.11 0.49 -0.51 4.01 4.28 1ni7A13 GLY 81 HA3 0.14 0.27 0.39 -0.51 4.01 4.30 1ni7A13 ASP 82 H 0.22 0.58 0.35 -0.55 8.40 9.01 1ni7A13 ASP 82 HA 0.12 0.10 0.47 -0.75 4.63 4.56 1ni7A13 ASP 82 HB2 0.10 0.02 0.15 -0.04 2.71 2.94 1ni7A13 ASP 82 HB3 0.09 0.21 0.01 -0.04 2.70 2.97 1ni7A13 SER 83 H 0.13 0.38 0.23 -0.55 8.46 8.65 1ni7A13 SER 83 HA 0.24 0.17 0.59 -0.75 4.49 4.73 1ni7A13 SER 83 HB2 0.07 0.10 -0.05 -0.04 3.95 4.04 1ni7A13 SER 83 HB3 0.07 -0.03 -0.18 -0.04 3.93 3.74 1ni7A13 GLU 84 H 0.11 0.20 0.12 -0.55 8.60 8.48 1ni7A13 GLU 84 HA 0.09 0.22 0.68 -0.75 4.29 4.53 1ni7A13 GLU 84 HB2 0.11 -0.02 0.12 -0.04 2.09 2.26 1ni7A13 GLU 84 HB3 0.06 -0.04 0.01 -0.04 1.99 1.98 1ni7A13 GLU 84 HG2 0.09 0.07 0.02 -0.04 2.34 2.48 1ni7A13 GLU 84 HG3 0.10 -0.01 0.01 -0.04 2.34 2.40 1ni7A13 GLY 85 H 0.04 -0.00 0.05 -0.55 8.43 7.96 1ni7A13 GLY 85 HA2 0.02 0.10 0.35 -0.51 4.01 3.97 1ni7A13 GLY 85 HA3 0.02 -0.09 0.28 -0.51 4.01 3.71 1ni7A13 ARG 86 H 0.01 0.09 0.20 -0.55 8.46 8.21 1ni7A13 ARG 86 HA 0.02 0.33 0.70 -0.75 4.34 4.64 1ni7A13 ARG 86 HB2 0.00 -0.10 0.24 -0.04 1.90 2.01 1ni7A13 ARG 86 HB3 0.00 0.06 0.08 -0.04 1.80 1.89 1ni7A13 ARG 86 HG2 0.02 0.06 0.07 -0.04 1.67 1.78 1ni7A13 ARG 86 HG3 0.02 0.12 0.05 -0.04 1.67 1.83 1ni7A13 ARG 86 HD2 0.02 -0.10 0.10 -0.04 3.22 3.20 1ni7A13 ARG 86 HD3 0.02 0.04 0.04 -0.04 3.22 3.29 1ni7A13 ILE 87 H -0.03 0.11 0.13 -0.55 8.25 7.90 1ni7A13 ILE 87 HA -0.10 0.16 0.29 -0.75 4.18 3.78 1ni7A13 ILE 87 HB -0.12 0.01 0.15 -0.04 1.89 1.89 1ni7A13 ILE 87 HG12 -0.52 0.11 0.05 -0.04 1.49 1.09 1ni7A13 ILE 87 HG13 -0.56 0.02 0.01 -0.04 1.21 0.65 1ni7A13 ILE 87 HG23 -0.05 -0.03 -0.13 -0.04 0.93 0.69 1ni7A13 ILE 87 HD13 -0.17 0.00 -0.01 -0.04 0.88 0.66 1ni7A13 VAL 88 H -0.01 -0.04 -0.49 -0.55 8.24 7.15 1ni7A13 VAL 88 HA -0.01 0.08 0.34 -0.75 4.13 3.79 1ni7A13 VAL 88 HB 0.01 -0.05 -0.09 -0.04 2.12 1.94 1ni7A13 VAL 88 HG13 0.00 0.03 -0.16 -0.04 0.97 0.80 1ni7A13 VAL 88 HG23 -0.01 -0.01 0.00 -0.04 0.95 0.88 1ni7A13 ARG 89 H 0.02 0.28 -0.50 -0.55 8.46 7.71 1ni7A13 ARG 89 HA 0.04 -0.03 0.23 -0.75 4.34 3.83 1ni7A13 ARG 89 HB2 0.04 0.37 0.16 -0.04 1.90 2.43 1ni7A13 ARG 89 HB3 0.03 0.02 0.13 -0.04 1.80 1.94 1ni7A13 ARG 89 HG2 0.07 -0.02 -0.02 -0.04 1.67 1.66 1ni7A13 ARG 89 HG3 0.07 -0.14 0.09 -0.04 1.67 1.64 1ni7A13 ARG 89 HD2 0.05 -0.11 -0.03 -0.04 3.22 3.10 1ni7A13 ARG 89 HD3 0.06 0.14 -0.00 -0.04 3.22 3.39 1ni7A13 GLY 90 H 0.00 0.48 -0.25 -0.55 8.43 8.11 1ni7A13 GLY 90 HA2 -0.04 0.03 0.19 -0.51 4.01 3.68 1ni7A13 GLY 90 HA3 -0.01 0.16 0.21 -0.51 4.01 3.86 1ni7A13 LEU 91 H 0.02 0.48 -0.28 -0.55 8.37 8.04 1ni7A13 LEU 91 HA 0.27 -0.06 0.30 -0.75 4.35 4.10 1ni7A13 LEU 91 HB2 0.03 0.13 0.21 -0.04 1.64 1.97 1ni7A13 LEU 91 HB3 0.06 -0.07 -0.04 -0.04 1.64 1.54 1ni7A13 LEU 91 HG 0.08 0.04 0.00 -0.04 1.64 1.72 1ni7A13 LEU 91 HD13 -0.02 -0.03 -0.20 -0.04 0.93 0.64 1ni7A13 LEU 91 HD23 0.11 -0.03 -0.05 -0.04 0.89 0.88 1ni7A13 LEU 92 H 0.02 0.59 -0.34 -0.55 8.37 8.09 1ni7A13 LEU 92 HA 0.04 -0.04 0.36 -0.75 4.35 3.96 1ni7A13 LEU 92 HB2 0.02 -0.06 -0.01 -0.04 1.64 1.55 1ni7A13 LEU 92 HB3 0.01 0.14 0.08 -0.04 1.64 1.84 1ni7A13 LEU 92 HG -0.04 -0.01 -0.49 -0.04 1.64 1.06 1ni7A13 LEU 92 HD13 0.06 -0.03 -0.16 -0.04 0.93 0.76 1ni7A13 LEU 92 HD23 0.03 -0.02 0.03 -0.04 0.89 0.90 1ni7A13 ALA 93 H -0.19 0.51 -0.03 -0.55 8.40 8.15 1ni7A13 ALA 93 HA -0.83 -0.01 0.34 -0.75 4.34 3.09 1ni7A13 ALA 93 HB3 -1.13 0.06 0.09 -0.04 1.41 0.39 1ni7A13 VAL 94 H -0.31 0.56 -0.23 -0.55 8.24 7.71 1ni7A13 VAL 94 HA -0.30 -0.02 0.29 -0.75 4.13 3.34 1ni7A13 VAL 94 HB -0.44 0.23 0.10 -0.04 2.12 1.96 1ni7A13 VAL 94 HG13 -1.62 -0.04 -0.18 -0.04 0.97 -0.92 1ni7A13 VAL 94 HG23 -0.26 -0.02 -0.06 -0.04 0.95 0.57 1ni7A13 LEU 95 H -0.02 0.48 -0.25 -0.55 8.37 8.03 1ni7A13 LEU 95 HA 0.04 -0.07 0.43 -0.75 4.35 4.00 1ni7A13 LEU 95 HB2 0.23 -0.01 0.13 -0.04 1.64 1.94 1ni7A13 LEU 95 HB3 -0.00 0.16 0.17 -0.04 1.64 1.93 1ni7A13 LEU 95 HG -0.07 -0.08 0.02 -0.04 1.64 1.47 1ni7A13 LEU 95 HD13 -0.06 -0.01 -0.09 -0.04 0.93 0.72 1ni7A13 LEU 95 HD23 -0.34 0.01 -0.22 -0.04 0.89 0.30 1ni7A13 LEU 96 H -0.08 0.54 -0.03 -0.55 8.37 8.25 1ni7A13 LEU 96 HA 0.15 -0.06 0.39 -0.75 4.35 4.07 1ni7A13 LEU 96 HB2 0.13 0.08 0.20 -0.04 1.64 2.00 1ni7A13 LEU 96 HB3 0.36 0.18 0.15 -0.04 1.64 2.29 1ni7A13 LEU 96 HG -0.05 -0.05 -0.01 -0.04 1.64 1.49 1ni7A13 LEU 96 HD13 0.12 -0.02 -0.29 -0.04 0.93 0.69 1ni7A13 LEU 96 HD23 -0.04 -0.07 -0.29 -0.04 0.89 0.45 1ni7A13 THR 97 H -0.03 0.40 -0.48 -0.55 8.28 7.62 1ni7A13 THR 97 HA 0.16 0.03 0.30 -0.75 4.39 4.13 1ni7A13 THR 97 HB -0.07 0.14 0.13 -0.04 4.32 4.47 1ni7A13 THR 97 HG23 0.02 -0.06 -0.19 -0.04 1.22 0.95 1ni7A13 ALA 98 H -0.03 0.46 -0.05 -0.55 8.40 8.23 1ni7A13 ALA 98 HA 0.00 -0.02 0.57 -0.75 4.34 4.14 1ni7A13 ALA 98 HB3 -0.03 -0.00 0.18 -0.04 1.41 1.51 1ni7A13 VAL 99 H 0.04 0.55 -0.20 -0.55 8.24 8.08 1ni7A13 VAL 99 HA 0.08 0.09 0.61 -0.75 4.13 4.17 1ni7A13 VAL 99 HB 0.41 -0.06 0.14 -0.04 2.12 2.57 1ni7A13 VAL 99 HG13 -0.48 -0.04 -0.09 -0.04 0.97 0.32 1ni7A13 VAL 99 HG23 0.27 0.01 0.10 -0.04 0.95 1.29 1ni7A13 GLU 100 H 0.11 0.22 -1.02 -0.55 8.60 7.37 1ni7A13 GLU 100 HA 0.25 0.10 0.44 -0.75 4.29 4.33 1ni7A13 GLU 100 HB2 0.11 -0.07 -0.00 -0.04 2.09 2.09 1ni7A13 GLU 100 HB3 0.11 0.15 0.11 -0.04 1.99 2.32 1ni7A13 GLU 100 HG2 0.07 -0.00 -0.00 -0.04 2.34 2.36 1ni7A13 GLU 100 HG3 0.06 -0.05 0.05 -0.04 2.34 2.35 1ni7A13 GLY 101 H 0.25 0.32 0.57 -0.55 8.43 9.02 1ni7A13 GLY 101 HA2 -0.44 0.18 0.52 -0.51 4.01 3.76 1ni7A13 GLY 101 HA3 -0.09 -0.06 0.44 -0.51 4.01 3.79 1ni7A13 LYS 102 H 0.08 0.27 -0.41 -0.55 8.42 7.81 1ni7A13 LYS 102 HA 0.02 0.15 0.71 -0.75 4.32 4.44 1ni7A13 LYS 102 HB2 0.09 -0.04 -0.08 -0.04 1.87 1.81 1ni7A13 LYS 102 HB3 0.05 -0.08 -0.01 -0.04 1.79 1.71 1ni7A13 LYS 102 HG2 0.04 0.03 -0.13 -0.04 1.46 1.35 1ni7A13 LYS 102 HG3 0.06 0.03 -0.30 -0.04 1.46 1.21 1ni7A13 LYS 102 HD2 0.03 0.13 0.02 -0.04 1.69 1.83 1ni7A13 LYS 102 HD3 0.03 -0.11 -0.05 -0.04 1.68 1.51 1ni7A13 LYS 102 HE2 0.04 0.02 -0.01 -0.04 2.99 2.99 1ni7A13 LYS 102 HE3 0.03 0.03 0.06 -0.04 2.99 3.07 1ni7A13 THR 103 H 0.02 0.10 0.13 -0.55 8.28 7.98 1ni7A13 THR 103 HA 0.00 0.32 0.78 -0.75 4.39 4.74 1ni7A13 THR 103 HB 0.00 -0.02 -0.01 -0.04 4.32 4.25 1ni7A13 THR 103 HG23 -0.01 0.03 -0.35 -0.04 1.22 0.85 1ni7A13 ALA 104 H -0.01 0.32 0.09 -0.55 8.40 8.26 1ni7A13 ALA 104 HA 0.02 0.07 0.29 -0.75 4.34 3.96 1ni7A13 ALA 104 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 1ni7A13 ALA 105 H 0.00 0.12 -0.21 -0.55 8.40 7.77 1ni7A13 ALA 105 HA 0.00 0.08 0.30 -0.75 4.34 3.97 1ni7A13 ALA 105 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 1ni7A13 GLU 106 H 0.01 0.04 -0.15 -0.55 8.60 7.96 1ni7A13 GLU 106 HA 0.01 0.02 0.33 -0.75 4.29 3.89 1ni7A13 GLU 106 HB2 0.02 -0.14 0.19 -0.04 2.09 2.12 1ni7A13 GLU 106 HB3 0.02 0.09 -0.02 -0.04 1.99 2.04 1ni7A13 GLU 106 HG2 0.01 -0.01 0.06 -0.04 2.34 2.36 1ni7A13 GLU 106 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 1ni7A13 LEU 107 H 0.02 0.59 -0.23 -0.55 8.37 8.20 1ni7A13 LEU 107 HA 0.01 0.13 0.36 -0.75 4.35 4.09 1ni7A13 LEU 107 HB2 0.03 0.14 0.09 -0.04 1.64 1.86 1ni7A13 LEU 107 HB3 0.01 -0.09 -0.07 -0.04 1.64 1.44 1ni7A13 LEU 107 HG 0.06 -0.02 -0.15 -0.04 1.64 1.49 1ni7A13 LEU 107 HD13 0.21 -0.02 -0.19 -0.04 0.93 0.89 1ni7A13 LEU 107 HD23 -0.08 0.00 -0.05 -0.04 0.89 0.73 1ni7A13 GLN 108 H 0.01 0.62 -0.15 -0.55 8.47 8.40 1ni7A13 GLN 108 HA -0.00 -0.04 0.42 -0.75 4.36 3.98 1ni7A13 GLN 108 HB2 0.00 0.12 0.14 -0.04 2.15 2.38 1ni7A13 GLN 108 HB3 0.00 -0.07 0.00 -0.04 2.02 1.91 1ni7A13 GLN 108 HG2 0.00 -0.06 -0.02 -0.04 2.40 2.28 1ni7A13 GLN 108 HG3 0.00 0.04 -0.06 -0.04 2.39 2.34 1ni7A13 GLN 108 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.87 1ni7A13 GLN 108 HE22 0.00 0.00 -0.08 -0.04 7.69 7.57 1ni7A13 ALA 109 H 0.01 0.44 -0.14 -0.55 8.40 8.16 1ni7A13 ALA 109 HA 0.00 0.01 0.55 -0.75 4.34 4.15 1ni7A13 ALA 109 HB3 0.01 -0.04 0.05 -0.04 1.41 1.39 1ni7A13 GLN 110 H 0.01 0.62 -0.24 -0.55 8.47 8.30 1ni7A13 GLN 110 HA 0.01 0.02 0.74 -0.75 4.36 4.38 1ni7A13 GLN 110 HB2 0.01 -0.04 -0.19 -0.04 2.15 1.89 1ni7A13 GLN 110 HB3 0.01 -0.04 -0.04 -0.04 2.02 1.91 1ni7A13 GLN 110 HG2 0.01 0.09 0.10 -0.04 2.40 2.56 1ni7A13 GLN 110 HG3 0.01 -0.06 -0.02 -0.04 2.39 2.28 1ni7A13 GLN 110 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.88 1ni7A13 GLN 110 HE22 0.02 -0.13 -0.01 -0.04 7.69 7.53 1ni7A13 SER 111 H 0.01 0.07 0.09 -0.55 8.46 8.08 1ni7A13 SER 111 HA -0.00 0.31 0.55 -0.75 4.49 4.59 1ni7A13 SER 111 HB2 -0.00 -0.06 0.12 -0.04 3.95 3.96 1ni7A13 SER 111 HB3 -0.00 0.13 0.11 -0.04 3.93 4.13 1ni7A13 PRO 112 HA 0.04 0.16 0.53 -0.51 4.44 4.66 1ni7A13 PRO 112 HB2 0.11 -0.02 0.01 -0.04 2.28 2.34 1ni7A13 PRO 112 HB3 -0.02 0.12 0.07 -0.04 2.02 2.15 1ni7A13 PRO 112 HG2 -0.04 -0.02 0.05 -0.04 2.03 1.97 1ni7A13 PRO 112 HG3 -0.10 0.11 0.07 -0.04 2.03 2.07 1ni7A13 PRO 112 HD2 -0.02 -0.00 0.23 -0.04 3.68 3.85 1ni7A13 PRO 112 HD3 -0.02 0.36 0.28 -0.04 3.65 4.23 1ni7A13 LEU 113 H 0.04 0.17 -0.21 -0.55 8.37 7.82 1ni7A13 LEU 113 HA 0.15 0.05 0.35 -0.75 4.35 4.15 1ni7A13 LEU 113 HB2 0.00 0.07 -0.06 -0.04 1.64 1.61 1ni7A13 LEU 113 HB3 -0.06 -0.00 0.02 -0.04 1.64 1.56 1ni7A13 LEU 113 HG -0.04 0.02 0.04 -0.04 1.64 1.62 1ni7A13 LEU 113 HD13 -0.07 0.02 -0.05 -0.04 0.93 0.78 1ni7A13 LEU 113 HD23 -0.18 0.01 -0.08 -0.04 0.89 0.59 1ni7A13 ALA 114 H 0.07 0.28 -0.54 -0.55 8.40 7.66 1ni7A13 ALA 114 HA 0.06 0.04 0.29 -0.75 4.34 3.97 1ni7A13 ALA 114 HB3 0.03 0.11 0.04 -0.04 1.41 1.55 1ni7A13 LEU 115 H 0.05 0.27 -0.18 -0.55 8.37 7.96 1ni7A13 LEU 115 HA -0.03 0.04 0.33 -0.75 4.35 3.94 1ni7A13 LEU 115 HB2 -0.06 0.15 0.15 -0.04 1.64 1.84 1ni7A13 LEU 115 HB3 -0.31 -0.01 0.00 -0.04 1.64 1.28 1ni7A13 LEU 115 HG -0.05 -0.03 0.06 -0.04 1.64 1.58 1ni7A13 LEU 115 HD13 -0.04 0.03 -0.01 -0.04 0.93 0.87 1ni7A13 LEU 115 HD23 -0.14 -0.01 -0.05 -0.04 0.89 0.65 1ni7A13 PHE 116 H 0.17 0.28 -0.22 -0.55 8.34 8.02 1ni7A13 PHE 116 HA -0.03 0.01 0.37 -0.75 4.62 4.22 1ni7A13 PHE 116 HB2 -0.01 0.32 0.19 -0.04 3.15 3.60 1ni7A13 PHE 116 HB3 -0.01 -0.27 0.07 -0.04 3.06 2.82 1ni7A13 PHE 116 HD2 -0.03 0.02 0.07 -0.04 7.28 7.29 1ni7A13 PHE 116 HE2 -0.06 -0.01 -0.02 -0.04 7.38 7.24 1ni7A13 PHE 116 HZ -0.08 0.14 0.04 -0.04 7.32 7.38 1ni7A13 ASP 117 H 0.17 0.67 -0.06 -0.55 8.40 8.63 1ni7A13 ASP 117 HA 0.09 -0.16 0.41 -0.75 4.63 4.22 1ni7A13 ASP 117 HB2 0.07 -0.03 0.07 -0.04 2.71 2.78 1ni7A13 ASP 117 HB3 0.05 0.13 0.10 -0.04 2.70 2.93 1ni7A13 GLU 118 H 0.03 0.85 -0.06 -0.55 8.60 8.88 1ni7A13 GLU 118 HA -0.00 0.01 0.39 -0.75 4.29 3.93 1ni7A13 GLU 118 HB2 -0.00 0.00 0.10 -0.04 2.09 2.15 1ni7A13 GLU 118 HB3 -0.02 -0.02 -0.03 -0.04 1.99 1.88 1ni7A13 GLU 118 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.29 1ni7A13 GLU 118 HG3 0.00 -0.07 -0.09 -0.04 2.34 2.14 1ni7A13 LEU 119 H -0.05 0.66 0.05 -0.55 8.37 8.49 1ni7A13 LEU 119 HA -0.11 0.10 0.50 -0.75 4.35 4.09 1ni7A13 LEU 119 HB2 -0.14 -0.08 0.04 -0.04 1.64 1.43 1ni7A13 LEU 119 HB3 -0.25 -0.03 -0.01 -0.04 1.64 1.32 1ni7A13 LEU 119 HG -0.03 0.02 -0.00 -0.04 1.64 1.59 1ni7A13 LEU 119 HD13 -0.03 -0.05 -0.10 -0.04 0.93 0.71 1ni7A13 LEU 119 HD23 0.17 0.04 -0.06 -0.04 0.89 1.00 1ni7A13 GLY 120 H -0.05 0.42 -0.25 -0.55 8.43 8.00 1ni7A13 GLY 120 HA2 0.03 -0.04 0.31 -0.51 4.01 3.80 1ni7A13 GLY 120 HA3 -0.33 0.15 0.55 -0.51 4.01 3.87 1ni7A13 LEU 121 H 0.04 0.55 0.16 -0.55 8.37 8.56 1ni7A13 LEU 121 HA 0.10 0.20 0.60 -0.75 4.35 4.49 1ni7A13 LEU 121 HB2 0.25 -0.11 0.10 -0.04 1.64 1.84 1ni7A13 LEU 121 HB3 0.09 0.01 -0.02 -0.04 1.64 1.68 1ni7A13 LEU 121 HG -0.11 0.05 -0.01 -0.04 1.64 1.53 1ni7A13 LEU 121 HD13 -0.12 -0.01 -0.06 -0.04 0.93 0.70 1ni7A13 LEU 121 HD23 -0.42 0.04 -0.25 -0.04 0.89 0.22 1ni7A13 ARG 122 H 0.20 0.11 -0.03 -0.55 8.46 8.19 1ni7A13 ARG 122 HA 0.12 0.07 0.49 -0.75 4.34 4.27 1ni7A13 ARG 122 HB2 -0.00 -0.03 0.04 -0.04 1.90 1.88 1ni7A13 ARG 122 HB3 0.07 0.04 -0.06 -0.04 1.80 1.81 1ni7A13 ARG 122 HG2 0.02 0.09 0.02 -0.04 1.67 1.76 1ni7A13 ARG 122 HG3 -0.06 -0.06 0.00 -0.04 1.67 1.51 1ni7A13 ARG 122 HD2 0.00 0.01 -0.14 -0.04 3.22 3.05 1ni7A13 ARG 122 HD3 -0.01 0.07 -0.11 -0.04 3.22 3.13 1ni7A13 ALA 123 H 0.20 0.01 -0.37 -0.55 8.40 7.70 1ni7A13 ALA 123 HA 0.12 0.05 0.23 -0.75 4.34 4.00 1ni7A13 ALA 123 HB3 0.37 0.00 -0.04 -0.04 1.41 1.70 1ni7A13 GLN 124 H 0.37 0.12 -0.79 -0.55 8.47 7.62 1ni7A13 GLN 124 HA -0.28 0.11 0.53 -0.75 4.36 3.96 1ni7A13 GLN 124 HB2 0.35 0.12 0.02 -0.04 2.15 2.61 1ni7A13 GLN 124 HB3 -0.08 -0.07 -0.10 -0.04 2.02 1.72 1ni7A13 GLN 124 HG2 -2.43 0.03 -0.04 -0.04 2.40 -0.09 1ni7A13 GLN 124 HG3 -1.46 -0.07 -0.02 -0.04 2.39 0.80 1ni7A13 GLN 124 HE21 -0.90 0.03 -0.05 -0.04 6.97 6.02 1ni7A13 GLN 124 HE22 -0.45 -0.03 0.02 -0.04 7.69 7.19 1ni7A13 LEU 125 H 0.15 0.01 -0.11 -0.55 8.37 7.87 1ni7A13 LEU 125 HA 0.08 -0.13 0.38 -0.75 4.35 3.93 1ni7A13 LEU 125 HB2 0.06 0.06 0.25 -0.04 1.64 1.97 1ni7A13 LEU 125 HB3 0.02 -0.05 -0.02 -0.04 1.64 1.56 1ni7A13 LEU 125 HG 0.16 0.09 0.04 -0.04 1.64 1.89 1ni7A13 LEU 125 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.81 1ni7A13 LEU 125 HD23 0.07 -0.03 -0.01 -0.04 0.89 0.88 1ni7A13 SER 126 H 0.01 -0.04 0.19 -0.55 8.46 8.08 1ni7A13 SER 126 HA -0.03 0.26 0.41 -0.75 4.49 4.38 1ni7A13 SER 126 HB2 -0.01 0.00 0.19 -0.04 3.95 4.09 1ni7A13 SER 126 HB3 -0.02 -0.23 0.08 -0.04 3.93 3.72 1ni7A13 ALA 127 H -0.02 0.16 0.17 -0.55 8.40 8.17 1ni7A13 ALA 127 HA -0.02 0.19 0.44 -0.75 4.34 4.19 1ni7A13 ALA 127 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 1ni7A13 SER 128 H -0.02 0.09 -0.00 -0.55 8.46 7.98 1ni7A13 SER 128 HA -0.02 0.13 0.32 -0.75 4.49 4.17 1ni7A13 SER 128 HB2 -0.02 -0.02 0.13 -0.04 3.95 4.00 1ni7A13 SER 128 HB3 -0.01 0.02 -0.02 -0.04 3.93 3.87 1ni7A13 ARG 129 H -0.01 0.04 -0.27 -0.55 8.46 7.66 1ni7A13 ARG 129 HA -0.02 0.07 0.33 -0.75 4.34 3.96 1ni7A13 ARG 129 HB2 0.00 -0.07 0.06 -0.04 1.90 1.85 1ni7A13 ARG 129 HB3 -0.00 0.06 -0.10 -0.04 1.80 1.72 1ni7A13 ARG 129 HG2 0.02 0.01 0.02 -0.04 1.67 1.67 1ni7A13 ARG 129 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.65 1ni7A13 ARG 129 HD2 -0.00 -0.07 0.02 -0.04 3.22 3.13 1ni7A13 ARG 129 HD3 0.01 0.04 0.02 -0.04 3.22 3.25 1ni7A13 SER 130 H -0.02 0.54 -0.38 -0.55 8.46 8.06 1ni7A13 SER 130 HA -0.05 -0.09 0.31 -0.75 4.49 3.90 1ni7A13 SER 130 HB2 -0.03 -0.09 0.03 -0.04 3.95 3.81 1ni7A13 SER 130 HB3 -0.02 0.34 0.10 -0.04 3.93 4.31 1ni7A13 GLN 131 H -0.03 0.51 -0.47 -0.55 8.47 7.94 1ni7A13 GLN 131 HA -0.04 -0.02 0.34 -0.75 4.36 3.88 1ni7A13 GLN 131 HB2 -0.03 -0.01 0.13 -0.04 2.15 2.19 1ni7A13 GLN 131 HB3 -0.03 0.15 0.10 -0.04 2.02 2.19 1ni7A13 GLN 131 HG2 -0.03 0.00 -0.04 -0.04 2.40 2.29 1ni7A13 GLN 131 HG3 -0.03 -0.05 0.10 -0.04 2.39 2.37 1ni7A13 GLN 131 HE21 -0.02 -0.01 0.00 -0.04 6.97 6.90 1ni7A13 GLN 131 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 1ni7A13 GLY 132 H -0.04 0.68 -0.29 -0.55 8.43 8.24 1ni7A13 GLY 132 HA2 -0.05 0.16 0.50 -0.51 4.01 4.12 1ni7A13 GLY 132 HA3 -0.05 -0.02 0.38 -0.51 4.01 3.81 1ni7A13 LEU 133 H -0.09 0.28 0.02 -0.55 8.37 8.03 1ni7A13 LEU 133 HA -0.14 0.00 0.34 -0.75 4.35 3.80 1ni7A13 LEU 133 HB2 -0.16 0.04 0.14 -0.04 1.64 1.62 1ni7A13 LEU 133 HB3 -0.20 0.05 0.01 -0.04 1.64 1.46 1ni7A13 LEU 133 HG -0.29 -0.01 0.00 -0.04 1.64 1.30 1ni7A13 LEU 133 HD13 -0.59 0.00 -0.02 -0.04 0.93 0.28 1ni7A13 LEU 133 HD23 -0.48 -0.01 -0.06 -0.04 0.89 0.29 1ni7A13 ASN 134 H -0.08 0.54 -0.31 -0.55 8.53 8.14 1ni7A13 ASN 134 HA -0.07 -0.06 0.33 -0.75 4.76 4.20 1ni7A13 ASN 134 HB2 -0.05 0.24 0.09 -0.04 2.88 3.12 1ni7A13 ASN 134 HB3 -0.04 -0.00 -0.05 -0.04 2.79 2.65 1ni7A13 ASN 134 HD21 -0.06 0.33 0.01 -0.04 7.03 7.26 1ni7A13 ASN 134 HD22 -0.05 -0.05 -0.06 -0.04 7.74 7.55 1ni7A13 ALA 135 H -0.06 0.52 -0.32 -0.55 8.40 8.00 1ni7A13 ALA 135 HA -0.04 -0.01 0.43 -0.75 4.34 3.97 1ni7A13 ALA 135 HB3 -0.04 0.01 0.12 -0.04 1.41 1.46 1ni7A13 LEU 136 H -0.07 0.39 -0.17 -0.55 8.37 7.97 1ni7A13 LEU 136 HA -0.04 0.06 0.45 -0.75 4.35 4.07 1ni7A13 LEU 136 HB2 -0.10 0.08 0.15 -0.04 1.64 1.73 1ni7A13 LEU 136 HB3 -0.06 -0.04 -0.03 -0.04 1.64 1.46 1ni7A13 LEU 136 HG -0.06 0.08 -0.13 -0.04 1.64 1.48 1ni7A13 LEU 136 HD13 -0.07 -0.04 -0.12 -0.04 0.93 0.66 1ni7A13 LEU 136 HD23 -0.04 -0.00 -0.12 -0.04 0.89 0.69 1ni7A13 SER 137 H -0.08 0.71 0.01 -0.55 8.46 8.54 1ni7A13 SER 137 HA -0.08 0.01 0.38 -0.75 4.49 4.05 1ni7A13 SER 137 HB2 -0.09 -0.07 0.05 -0.04 3.95 3.80 1ni7A13 SER 137 HB3 -0.06 0.15 0.20 -0.04 3.93 4.18 1ni7A13 GLU 138 H -0.04 0.72 -0.04 -0.55 8.60 8.70 1ni7A13 GLU 138 HA -0.01 -0.03 0.37 -0.75 4.29 3.86 1ni7A13 GLU 138 HB2 -0.01 -0.05 0.06 -0.04 2.09 2.05 1ni7A13 GLU 138 HB3 -0.02 0.03 0.12 -0.04 1.99 2.08 1ni7A13 GLU 138 HG2 -0.03 0.07 0.20 -0.04 2.34 2.55 1ni7A13 GLU 138 HG3 -0.01 0.08 -0.17 -0.04 2.34 2.20 1ni7A13 ALA 139 H -0.01 0.27 -0.81 -0.55 8.40 7.31 1ni7A13 ALA 139 HA 0.03 0.01 0.34 -0.75 4.34 3.98 1ni7A13 ALA 139 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 1ni7A13 ILE 140 H -0.00 0.53 -0.22 -0.55 8.25 8.01 1ni7A13 ILE 140 HA 0.12 0.06 0.51 -0.75 4.18 4.13 1ni7A13 ILE 140 HB -0.05 0.11 0.14 -0.04 1.89 2.05 1ni7A13 ILE 140 HG12 -0.16 -0.04 -0.05 -0.04 1.49 1.19 1ni7A13 ILE 140 HG13 -0.07 0.20 0.09 -0.04 1.21 1.39 1ni7A13 ILE 140 HG23 -0.02 -0.02 -0.06 -0.04 0.93 0.79 1ni7A13 ILE 140 HD13 -0.31 -0.03 -0.02 -0.04 0.88 0.48 1ni7A13 ILE 141 H -0.00 0.41 -0.01 -0.55 8.25 8.09 1ni7A13 ILE 141 HA 0.00 0.01 0.35 -0.75 4.18 3.79 1ni7A13 ILE 141 HB -0.00 0.10 0.16 -0.04 1.89 2.10 1ni7A13 ILE 141 HG12 -0.02 0.12 -0.06 -0.04 1.49 1.50 1ni7A13 ILE 141 HG13 -0.01 -0.01 -0.03 -0.04 1.21 1.12 1ni7A13 ILE 141 HG23 -0.00 -0.00 -0.07 -0.04 0.93 0.82 1ni7A13 ILE 141 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 1ni7A13 ALA 142 H 0.02 0.79 -0.16 -0.55 8.40 8.50 1ni7A13 ALA 142 HA 0.02 -0.01 0.38 -0.75 4.34 3.98 1ni7A13 ALA 142 HB3 0.03 0.07 0.04 -0.04 1.41 1.51 1ni7A13 ALA 143 H 0.04 0.25 -0.56 -0.55 8.40 7.59 1ni7A13 ALA 143 HA 0.14 0.05 0.51 -0.75 4.34 4.29 1ni7A13 ALA 143 HB3 -0.16 -0.01 0.13 -0.04 1.41 1.33 1ni7A13 THR 144 H -0.02 0.93 0.10 -0.55 8.28 8.74 1ni7A13 THR 144 HA -0.06 -0.02 0.47 -0.75 4.39 4.04 1ni7A13 THR 144 HB -0.01 -0.12 -0.02 -0.04 4.32 4.13 1ni7A13 THR 144 HG23 0.01 0.04 -0.06 -0.04 1.22 1.17 1ni7A13 LYS 145 H 0.01 0.90 -0.05 -0.55 8.42 8.72 1ni7A13 LYS 145 HA 0.01 -0.05 0.33 -0.75 4.32 3.85 1ni7A13 LYS 145 HB2 0.01 0.15 0.14 -0.04 1.87 2.13 1ni7A13 LYS 145 HB3 0.01 -0.00 -0.06 -0.04 1.79 1.70 1ni7A13 LYS 145 HG2 0.01 -0.02 0.01 -0.04 1.46 1.42 1ni7A13 LYS 145 HG3 0.01 -0.03 -0.04 -0.04 1.46 1.36 1ni7A13 LYS 145 HD2 0.01 0.01 -0.03 -0.04 1.69 1.63 1ni7A13 LYS 145 HD3 0.01 -0.05 0.04 -0.04 1.68 1.64 1ni7A13 LYS 145 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.90 1ni7A13 LYS 145 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1ni7A13 GLN 146 H 0.03 0.35 -0.57 -0.55 8.47 7.74 1ni7A13 GLN 146 HA 0.03 -0.02 0.33 -0.75 4.36 3.95 1ni7A13 GLN 146 HB2 0.07 0.17 0.19 -0.04 2.15 2.54 1ni7A13 GLN 146 HB3 0.06 -0.01 0.01 -0.04 2.02 2.04 1ni7A13 GLN 146 HG2 0.04 -0.05 0.08 -0.04 2.40 2.42 1ni7A13 GLN 146 HG3 0.06 -0.01 0.06 -0.04 2.39 2.47 1ni7A13 GLN 146 HE21 0.05 0.01 0.03 -0.04 6.97 7.02 1ni7A13 GLN 146 HE22 0.04 -0.02 0.02 -0.04 7.69 7.68 1ni7A13 VAL 147 H 0.01 0.37 -0.22 -0.55 8.24 7.84 1ni7A13 VAL 147 HA 0.01 0.06 0.52 -0.75 4.13 3.97 1ni7A13 VAL 147 HB -0.01 0.04 0.22 -0.04 2.12 2.33 1ni7A13 VAL 147 HG13 0.00 -0.03 -0.01 -0.04 0.97 0.89 1ni7A13 VAL 147 HG23 -0.01 0.01 0.06 -0.04 0.95 0.98 1ni7A13 LEU 148 H 0.00 0.51 0.03 -0.55 8.37 8.36 1ni7A13 LEU 148 HA 0.00 -0.04 0.35 -0.75 4.35 3.91 1ni7A13 LEU 148 HB2 0.01 0.07 0.07 -0.04 1.64 1.74 1ni7A13 LEU 148 HB3 0.00 -0.05 0.03 -0.04 1.64 1.58 1ni7A13 LEU 148 HG 0.00 0.06 -0.37 -0.04 1.64 1.29 1ni7A13 LEU 148 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.78 1ni7A13 LEU 148 HD23 0.00 -0.03 -0.06 -0.04 0.89 0.77 1ni7A13 GLU 149 H 0.01 0.74 -0.34 -0.55 8.60 8.46 1ni7A13 GLU 149 HA 0.01 -0.04 0.16 -0.75 4.29 3.67 1ni7A13 GLU 149 HB2 0.01 0.19 0.07 -0.04 2.09 2.32 1ni7A13 GLU 149 HB3 0.01 -0.04 0.06 -0.04 1.99 1.98 1ni7A13 GLU 149 HG2 0.01 -0.05 -0.01 -0.04 2.34 2.25 1ni7A13 GLU 149 HG3 0.01 -0.02 -0.05 -0.04 2.34 2.24