============================================================================= 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 2.263 10.974 13.106 -99.200 -91.000 HIS 9 0.900 3.809 3.007 5.846 -99.200 -91.000 PHE 11 1.000 6.662 0.262 2.719 -99.200 -91.000 PHE 24 1.000 10.319 -5.542 -7.713 -99.200 -91.000 TRP 30 1.040 5.807 -12.816 -12.366 -99.200 -91.000 TRP6 30 1.020 4.273 -14.473 -13.009 -99.200 -91.000 TYR 34 0.840 3.519 -14.182 -5.394 -99.200 -91.000 TRP 66 1.040 -6.296 -3.909 11.711 -99.200 -91.000 TRP6 66 1.020 -5.715 -6.158 12.055 -99.200 -91.000 TYR 69 0.840 -8.274 7.035 4.657 -99.200 -91.000 HIS 78 0.900 2.280 10.848 5.605 -99.200 -91.000 PHE 79 1.000 -4.127 7.106 1.382 -99.200 -91.000 PHE 80 1.000 -2.049 6.134 9.285 -99.200 -91.000 PHE 116 1.000 -0.773 -3.715 -6.351 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ni7A12 MET 1 H -0.00 0.00 0.14 -0.55 8.47 8.06 1ni7A12 MET 1 HA -0.00 -0.07 0.18 -0.75 4.52 3.87 1ni7A12 MET 1 HB2 -0.00 0.01 -0.02 -0.04 2.15 2.10 1ni7A12 MET 1 HB3 -0.00 -0.02 0.03 -0.04 2.03 1.99 1ni7A12 MET 1 HG2 -0.01 -0.02 -0.01 -0.04 2.63 2.55 1ni7A12 MET 1 HG3 -0.01 0.00 -0.29 -0.04 2.56 2.23 1ni7A12 MET 1 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.04 1ni7A12 THR 2 H -0.00 0.18 0.10 -0.55 8.28 8.01 1ni7A12 THR 2 HA 0.00 0.18 0.95 -0.75 4.39 4.76 1ni7A12 THR 2 HB 0.00 -0.01 0.10 -0.04 4.32 4.37 1ni7A12 THR 2 HG23 0.01 0.00 -0.12 -0.04 1.22 1.07 1ni7A12 ASN 3 H 0.00 0.24 0.06 -0.55 8.53 8.28 1ni7A12 ASN 3 HA 0.00 0.22 0.85 -0.75 4.76 5.08 1ni7A12 ASN 3 HB2 -0.00 -0.03 0.04 -0.04 2.88 2.85 1ni7A12 ASN 3 HB3 -0.00 0.06 -0.04 -0.04 2.79 2.77 1ni7A12 ASN 3 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.94 1ni7A12 ASN 3 HD22 -0.01 -0.03 -0.10 -0.04 7.74 7.57 1ni7A12 PRO 4 HA 0.06 0.07 0.57 -0.51 4.44 4.63 1ni7A12 PRO 4 HB2 0.05 0.03 -0.05 -0.04 2.28 2.27 1ni7A12 PRO 4 HB3 0.04 0.02 0.04 -0.04 2.02 2.09 1ni7A12 PRO 4 HG2 0.02 0.03 0.08 -0.04 2.03 2.12 1ni7A12 PRO 4 HG3 0.01 0.04 0.04 -0.04 2.03 2.07 1ni7A12 PRO 4 HD2 0.01 0.11 0.20 -0.04 3.68 3.96 1ni7A12 PRO 4 HD3 0.01 0.15 0.04 -0.04 3.65 3.81 1ni7A12 GLN 5 H 0.10 0.23 0.17 -0.55 8.47 8.43 1ni7A12 GLN 5 HA 0.04 0.15 0.85 -0.75 4.36 4.64 1ni7A12 GLN 5 HB2 -0.02 0.06 -0.20 -0.04 2.15 1.94 1ni7A12 GLN 5 HB3 -0.08 -0.02 0.04 -0.04 2.02 1.92 1ni7A12 GLN 5 HG2 -0.02 0.03 0.10 -0.04 2.40 2.46 1ni7A12 GLN 5 HG3 -0.04 -0.01 -0.04 -0.04 2.39 2.26 1ni7A12 GLN 5 HE21 -0.05 0.05 -0.04 -0.04 6.97 6.89 1ni7A12 GLN 5 HE22 -0.10 -0.05 -0.16 -0.04 7.69 7.35 1ni7A12 PHE 6 H 0.08 0.31 0.16 -0.55 8.34 8.34 1ni7A12 PHE 6 HA -0.10 0.13 0.55 -0.75 4.62 4.45 1ni7A12 PHE 6 HB2 -0.03 -0.08 -0.29 -0.04 3.15 2.71 1ni7A12 PHE 6 HB3 -0.03 0.07 -0.20 -0.04 3.06 2.85 1ni7A12 PHE 6 HD2 -0.05 -0.04 -0.11 -0.04 7.28 7.04 1ni7A12 PHE 6 HE2 -0.03 -0.00 0.00 -0.04 7.38 7.31 1ni7A12 PHE 6 HZ -0.02 -0.01 -0.00 -0.04 7.32 7.25 1ni7A12 ALA 7 H 0.03 0.23 0.07 -0.55 8.40 8.18 1ni7A12 ALA 7 HA -0.05 0.09 0.81 -0.75 4.34 4.44 1ni7A12 ALA 7 HB3 -0.14 0.02 0.03 -0.04 1.41 1.29 1ni7A12 GLY 8 H -0.02 0.16 0.12 -0.55 8.43 8.14 1ni7A12 GLY 8 HA2 0.04 0.05 0.28 -0.51 4.01 3.88 1ni7A12 GLY 8 HA3 -0.01 -0.03 0.30 -0.51 4.01 3.75 1ni7A12 HIS 9 H -0.13 0.02 -0.06 -0.55 8.41 7.70 1ni7A12 HIS 9 HA -0.40 0.00 0.38 -0.75 4.63 3.85 1ni7A12 HIS 9 HB2 -0.08 0.20 -0.52 -0.04 3.26 2.83 1ni7A12 HIS 9 HB3 -0.11 0.06 0.21 -0.04 3.20 3.32 1ni7A12 HIS 9 HD2 -1.12 -0.13 0.06 -0.04 6.97 5.74 1ni7A12 HIS 9 HE1 0.22 -0.25 0.17 -0.04 7.75 7.84 1ni7A12 PRO 10 HA -0.00 0.07 0.51 -0.51 4.44 4.51 1ni7A12 PRO 10 HB2 0.09 -0.00 -0.03 -0.04 2.28 2.29 1ni7A12 PRO 10 HB3 -0.01 0.04 0.07 -0.04 2.02 2.09 1ni7A12 PRO 10 HG2 -0.09 0.08 0.01 -0.04 2.03 1.98 1ni7A12 PRO 10 HG3 -0.09 0.09 0.03 -0.04 2.03 2.02 1ni7A12 PRO 10 HD2 -1.05 0.13 0.18 -0.04 3.68 2.91 1ni7A12 PRO 10 HD3 -0.30 0.06 0.18 -0.04 3.65 3.55 1ni7A12 PHE 11 H -0.40 0.12 -0.25 -0.55 8.34 7.26 1ni7A12 PHE 11 HA 0.01 -0.01 0.25 -0.75 4.62 4.13 1ni7A12 PHE 11 HB2 -0.13 0.05 0.09 -0.04 3.15 3.12 1ni7A12 PHE 11 HB3 -0.02 0.15 0.02 -0.04 3.06 3.17 1ni7A12 PHE 11 HD2 0.09 -0.02 -0.07 -0.04 7.28 7.24 1ni7A12 PHE 11 HE2 0.14 0.03 0.02 -0.04 7.38 7.53 1ni7A12 PHE 11 HZ 0.08 0.12 0.09 -0.04 7.32 7.56 1ni7A12 GLY 12 H 0.12 0.52 0.36 -0.55 8.43 8.87 1ni7A12 GLY 12 HA2 0.06 0.01 0.49 -0.51 4.01 4.06 1ni7A12 GLY 12 HA3 0.06 0.07 0.42 -0.51 4.01 4.05 1ni7A12 THR 13 H 0.06 0.14 0.05 -0.55 8.28 7.99 1ni7A12 THR 13 HA 0.05 0.17 0.74 -0.75 4.39 4.59 1ni7A12 THR 13 HB 0.05 -0.03 0.21 -0.04 4.32 4.50 1ni7A12 THR 13 HG23 0.03 -0.00 -0.04 -0.04 1.22 1.17 1ni7A12 THR 14 H 0.04 0.08 0.19 -0.55 8.28 8.04 1ni7A12 THR 14 HA 0.03 0.07 0.42 -0.75 4.39 4.15 1ni7A12 THR 14 HB 0.04 -0.05 0.18 -0.04 4.32 4.44 1ni7A12 THR 14 HG23 0.03 0.00 -0.08 -0.04 1.22 1.13 1ni7A12 VAL 15 H 0.09 0.55 -0.05 -0.55 8.24 8.28 1ni7A12 VAL 15 HA 0.05 0.12 0.79 -0.75 4.13 4.34 1ni7A12 VAL 15 HB 0.26 0.01 -0.48 -0.04 2.12 1.88 1ni7A12 VAL 15 HG13 0.09 -0.01 -0.24 -0.04 0.97 0.76 1ni7A12 VAL 15 HG23 0.14 0.00 -0.19 -0.04 0.95 0.86 1ni7A12 THR 16 H 0.02 0.14 0.12 -0.55 8.28 8.01 1ni7A12 THR 16 HA 0.03 0.27 0.64 -0.75 4.39 4.58 1ni7A12 THR 16 HB 0.02 -0.21 0.07 -0.04 4.32 4.15 1ni7A12 THR 16 HG23 0.03 0.12 0.04 -0.04 1.22 1.37 1ni7A12 ALA 17 H 0.01 0.34 0.10 -0.55 8.40 8.31 1ni7A12 ALA 17 HA 0.00 0.07 0.33 -0.75 4.34 3.98 1ni7A12 ALA 17 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 1ni7A12 GLU 18 H 0.01 0.10 -0.25 -0.55 8.60 7.92 1ni7A12 GLU 18 HA 0.02 0.17 0.48 -0.75 4.29 4.21 1ni7A12 GLU 18 HB2 0.01 0.04 0.06 -0.04 2.09 2.17 1ni7A12 GLU 18 HB3 0.01 -0.04 0.09 -0.04 1.99 2.01 1ni7A12 GLU 18 HG2 0.01 0.01 -0.20 -0.04 2.34 2.12 1ni7A12 GLU 18 HG3 0.01 0.02 -0.01 -0.04 2.34 2.33 1ni7A12 THR 19 H 0.01 0.10 -0.05 -0.55 8.28 7.79 1ni7A12 THR 19 HA -0.01 0.08 0.37 -0.75 4.39 4.08 1ni7A12 THR 19 HB 0.01 -0.23 0.17 -0.04 4.32 4.23 1ni7A12 THR 19 HG23 -0.01 0.08 0.06 -0.04 1.22 1.31 1ni7A12 LEU 20 H -0.01 0.77 -0.37 -0.55 8.37 8.21 1ni7A12 LEU 20 HA -0.13 0.02 0.43 -0.75 4.35 3.92 1ni7A12 LEU 20 HB2 0.02 0.12 0.02 -0.04 1.64 1.76 1ni7A12 LEU 20 HB3 0.01 -0.06 -0.02 -0.04 1.64 1.53 1ni7A12 LEU 20 HG -0.01 -0.12 -0.03 -0.04 1.64 1.44 1ni7A12 LEU 20 HD13 -0.02 -0.04 -0.44 -0.04 0.93 0.39 1ni7A12 LEU 20 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.69 1ni7A12 ARG 21 H 0.02 0.45 -0.33 -0.55 8.46 8.05 1ni7A12 ARG 21 HA 0.17 0.00 0.44 -0.75 4.34 4.20 1ni7A12 ARG 21 HB2 0.04 0.12 0.31 -0.04 1.90 2.33 1ni7A12 ARG 21 HB3 0.04 -0.02 0.00 -0.04 1.80 1.77 1ni7A12 ARG 21 HG2 0.08 -0.01 0.07 -0.04 1.67 1.77 1ni7A12 ARG 21 HG3 0.09 -0.03 0.03 -0.04 1.67 1.72 1ni7A12 ARG 21 HD2 0.03 0.04 -0.04 -0.04 3.22 3.21 1ni7A12 ARG 21 HD3 0.03 -0.04 -0.01 -0.04 3.22 3.16 1ni7A12 ASN 22 H -0.03 0.38 -0.47 -0.55 8.53 7.86 1ni7A12 ASN 22 HA -0.00 0.06 0.43 -0.75 4.76 4.49 1ni7A12 ASN 22 HB2 -0.02 0.05 0.17 -0.04 2.88 3.04 1ni7A12 ASN 22 HB3 -0.04 0.01 -0.03 -0.04 2.79 2.69 1ni7A12 ASN 22 HD21 -0.01 -0.02 -0.00 -0.04 7.03 6.96 1ni7A12 ASN 22 HD22 -0.00 -0.02 -0.01 -0.04 7.74 7.67 1ni7A12 THR 23 H -0.18 0.32 -0.33 -0.55 8.28 7.53 1ni7A12 THR 23 HA -0.14 0.07 0.55 -0.75 4.39 4.12 1ni7A12 THR 23 HB -0.74 0.18 0.17 -0.04 4.32 3.89 1ni7A12 THR 23 HG23 -0.33 -0.03 -0.02 -0.04 1.22 0.80 1ni7A12 PHE 24 H -0.21 0.29 -0.05 -0.55 8.34 7.81 1ni7A12 PHE 24 HA 0.02 0.00 0.62 -0.75 4.62 4.51 1ni7A12 PHE 24 HB2 0.01 0.07 0.05 -0.04 3.15 3.24 1ni7A12 PHE 24 HB3 0.03 0.07 0.06 -0.04 3.06 3.19 1ni7A12 PHE 24 HD2 0.01 0.01 -0.09 -0.04 7.28 7.17 1ni7A12 PHE 24 HE2 -0.02 -0.05 -0.09 -0.04 7.38 7.19 1ni7A12 PHE 24 HZ -0.03 -0.04 -0.08 -0.04 7.32 7.13 1ni7A12 ALA 25 H 0.06 0.26 -0.35 -0.55 8.40 7.83 1ni7A12 ALA 25 HA 0.07 -0.03 0.31 -0.75 4.34 3.94 1ni7A12 ALA 25 HB3 0.03 -0.06 0.10 -0.04 1.41 1.44 1ni7A12 PRO 26 HA 0.03 0.06 0.49 -0.51 4.44 4.52 1ni7A12 PRO 26 HB2 0.03 -0.06 -0.04 -0.04 2.28 2.17 1ni7A12 PRO 26 HB3 0.02 -0.02 0.05 -0.04 2.02 2.02 1ni7A12 PRO 26 HG2 0.01 0.06 0.06 -0.04 2.03 2.12 1ni7A12 PRO 26 HG3 0.00 0.01 0.05 -0.04 2.03 2.06 1ni7A12 PRO 26 HD2 0.03 0.06 -0.93 -0.04 3.68 2.81 1ni7A12 PRO 26 HD3 0.01 0.24 -0.06 -0.04 3.65 3.80 1ni7A12 LEU 27 H 0.09 0.19 -0.18 -0.55 8.37 7.92 1ni7A12 LEU 27 HA 0.08 -0.16 0.41 -0.75 4.35 3.92 1ni7A12 LEU 27 HB2 0.26 0.08 0.26 -0.04 1.64 2.20 1ni7A12 LEU 27 HB3 0.16 -0.14 0.10 -0.04 1.64 1.72 1ni7A12 LEU 27 HG 0.09 0.33 0.21 -0.04 1.64 2.22 1ni7A12 LEU 27 HD13 0.23 -0.04 -0.13 -0.04 0.93 0.95 1ni7A12 LEU 27 HD23 0.07 -0.04 0.02 -0.04 0.89 0.90 1ni7A12 THR 28 H 0.06 0.06 0.41 -0.55 8.28 8.26 1ni7A12 THR 28 HA 0.06 0.20 0.54 -0.75 4.39 4.43 1ni7A12 THR 28 HB 0.04 -0.11 0.19 -0.04 4.32 4.40 1ni7A12 THR 28 HG23 0.04 -0.03 0.05 -0.04 1.22 1.24 1ni7A12 GLN 29 H 0.08 -0.02 -0.09 -0.55 8.47 7.89 1ni7A12 GLN 29 HA 0.10 0.16 0.62 -0.75 4.36 4.49 1ni7A12 GLN 29 HB2 0.07 -0.02 0.05 -0.04 2.15 2.21 1ni7A12 GLN 29 HB3 0.06 -0.15 0.08 -0.04 2.02 1.98 1ni7A12 GLN 29 HG2 0.04 0.02 0.03 -0.04 2.40 2.46 1ni7A12 GLN 29 HG3 0.05 0.06 -0.04 -0.04 2.39 2.43 1ni7A12 GLN 29 HE21 0.05 -0.05 0.08 -0.04 6.97 7.00 1ni7A12 GLN 29 HE22 0.04 0.07 0.06 -0.04 7.69 7.81 1ni7A12 TRP 30 H 0.24 0.14 0.23 -0.55 7.97 8.02 1ni7A12 TRP 30 HA -0.04 0.30 0.68 -0.75 4.62 4.80 1ni7A12 TRP 30 HB2 -0.04 0.15 0.10 -0.04 3.23 3.40 1ni7A12 TRP 30 HB3 -0.03 -0.04 0.15 -0.04 3.23 3.27 1ni7A12 TRP 30 HD1 -0.09 0.01 0.16 -0.04 7.22 7.26 1ni7A12 TRP 30 HE1 -0.10 -0.01 0.02 -0.04 10.20 10.07 1ni7A12 TRP 30 HE3 -0.05 -0.02 0.00 -0.04 7.59 7.49 1ni7A12 TRP 30 HZ2 -0.15 -0.04 -0.74 -0.04 7.44 6.47 1ni7A12 TRP 30 HZ3 -0.06 0.00 -0.02 -0.04 7.13 7.01 1ni7A12 TRP 30 HH2 -0.10 0.10 -0.07 -0.04 7.19 7.08 1ni7A12 GLU 31 H 0.01 0.09 0.07 -0.55 8.60 8.22 1ni7A12 GLU 31 HA -0.36 0.10 0.37 -0.75 4.29 3.65 1ni7A12 GLU 31 HB2 -0.06 -0.02 0.12 -0.04 2.09 2.09 1ni7A12 GLU 31 HB3 -0.05 0.05 -0.06 -0.04 1.99 1.89 1ni7A12 GLU 31 HG2 -0.15 0.00 0.07 -0.04 2.34 2.23 1ni7A12 GLU 31 HG3 -0.30 0.02 0.04 -0.04 2.34 2.06 1ni7A12 ASP 32 H 0.04 0.09 -0.86 -0.55 8.40 7.12 1ni7A12 ASP 32 HA 0.05 0.07 0.38 -0.75 4.63 4.38 1ni7A12 ASP 32 HB2 0.12 0.31 -0.01 -0.04 2.71 3.09 1ni7A12 ASP 32 HB3 0.14 0.04 -0.05 -0.04 2.70 2.79 1ni7A12 LYS 33 H 0.05 0.31 -0.16 -0.55 8.42 8.07 1ni7A12 LYS 33 HA -0.15 0.05 0.32 -0.75 4.32 3.79 1ni7A12 LYS 33 HB2 0.09 0.19 0.21 -0.04 1.87 2.33 1ni7A12 LYS 33 HB3 -0.15 -0.05 -0.04 -0.04 1.79 1.51 1ni7A12 LYS 33 HG2 -0.52 0.13 -0.03 -0.04 1.46 0.99 1ni7A12 LYS 33 HG3 -1.65 -0.08 0.02 -0.04 1.46 -0.29 1ni7A12 LYS 33 HD2 0.02 -0.07 0.06 -0.04 1.69 1.66 1ni7A12 LYS 33 HD3 0.08 -0.03 0.18 -0.04 1.68 1.86 1ni7A12 LYS 33 HE2 -0.17 -0.04 0.03 -0.04 2.99 2.77 1ni7A12 LYS 33 HE3 0.06 0.26 0.03 -0.04 2.99 3.31 1ni7A12 TYR 34 H 0.02 0.34 -0.12 -0.55 8.29 7.98 1ni7A12 TYR 34 HA -0.06 0.00 0.35 -0.75 4.56 4.09 1ni7A12 TYR 34 HB2 -0.33 0.06 0.10 -0.04 3.06 2.85 1ni7A12 TYR 34 HB3 -0.21 0.08 -0.01 -0.04 2.98 2.81 1ni7A12 TYR 34 HD2 -0.10 0.02 -0.01 -0.04 7.15 7.01 1ni7A12 TYR 34 HE2 -0.04 -0.01 -0.05 -0.04 6.85 6.72 1ni7A12 ARG 35 H 0.03 0.37 -0.45 -0.55 8.46 7.85 1ni7A12 ARG 35 HA -0.05 -0.02 0.41 -0.75 4.34 3.93 1ni7A12 ARG 35 HB2 0.02 0.07 0.35 -0.04 1.90 2.30 1ni7A12 ARG 35 HB3 0.01 -0.04 0.01 -0.04 1.80 1.74 1ni7A12 ARG 35 HG2 -0.01 -0.08 0.05 -0.04 1.67 1.59 1ni7A12 ARG 35 HG3 -0.01 -0.01 -0.00 -0.04 1.67 1.61 1ni7A12 ARG 35 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1ni7A12 ARG 35 HD3 -0.00 0.00 -0.02 -0.04 3.22 3.16 1ni7A12 GLN 36 H 0.08 1.10 0.15 -0.55 8.47 9.26 1ni7A12 GLN 36 HA 0.04 -0.02 0.37 -0.75 4.36 4.00 1ni7A12 GLN 36 HB2 0.14 -0.01 0.08 -0.04 2.15 2.31 1ni7A12 GLN 36 HB3 0.36 0.08 0.04 -0.04 2.02 2.45 1ni7A12 GLN 36 HG2 0.03 -0.09 0.07 -0.04 2.40 2.36 1ni7A12 GLN 36 HG3 0.01 0.02 -0.02 -0.04 2.39 2.36 1ni7A12 GLN 36 HE21 0.03 -0.16 -0.18 -0.04 6.97 6.62 1ni7A12 GLN 36 HE22 0.02 0.00 -0.12 -0.04 7.69 7.55 1ni7A12 LEU 37 H 0.06 0.71 -0.36 -0.55 8.37 8.23 1ni7A12 LEU 37 HA 0.05 -0.03 0.32 -0.75 4.35 3.94 1ni7A12 LEU 37 HB2 -0.07 0.19 0.19 -0.04 1.64 1.91 1ni7A12 LEU 37 HB3 -0.08 -0.11 -0.03 -0.04 1.64 1.37 1ni7A12 LEU 37 HG 0.01 0.18 -0.13 -0.04 1.64 1.66 1ni7A12 LEU 37 HD13 0.06 -0.04 -0.11 -0.04 0.93 0.80 1ni7A12 LEU 37 HD23 0.00 -0.03 -0.08 -0.04 0.89 0.74 1ni7A12 ILE 38 H -0.11 0.50 -0.16 -0.55 8.25 7.94 1ni7A12 ILE 38 HA -0.07 -0.07 0.19 -0.75 4.18 3.46 1ni7A12 ILE 38 HB -0.07 0.30 0.17 -0.04 1.89 2.25 1ni7A12 ILE 38 HG12 -0.13 -0.13 0.04 -0.04 1.49 1.23 1ni7A12 ILE 38 HG13 -0.22 -0.09 0.03 -0.04 1.21 0.89 1ni7A12 ILE 38 HG23 -0.04 -0.03 -0.05 -0.04 0.93 0.78 1ni7A12 ILE 38 HD13 -0.19 0.08 0.09 -0.04 0.88 0.81 1ni7A12 MET 39 H -0.01 0.34 -0.40 -0.55 8.47 7.85 1ni7A12 MET 39 HA 0.01 -0.03 0.47 -0.75 4.52 4.21 1ni7A12 MET 39 HB2 0.01 -0.01 0.16 -0.04 2.15 2.27 1ni7A12 MET 39 HB3 0.01 0.07 0.07 -0.04 2.03 2.14 1ni7A12 MET 39 HG2 0.01 -0.04 0.06 -0.04 2.63 2.62 1ni7A12 MET 39 HG3 0.01 -0.01 0.01 -0.04 2.56 2.53 1ni7A12 MET 39 HE3 0.02 -0.00 -0.04 -0.04 2.10 2.03 1ni7A12 LEU 40 H 0.00 0.54 0.04 -0.55 8.37 8.40 1ni7A12 LEU 40 HA -0.00 -0.05 0.32 -0.75 4.35 3.86 1ni7A12 LEU 40 HB2 -0.01 0.11 0.24 -0.04 1.64 1.93 1ni7A12 LEU 40 HB3 -0.11 -0.06 0.02 -0.04 1.64 1.45 1ni7A12 LEU 40 HG -0.04 -0.00 0.01 -0.04 1.64 1.56 1ni7A12 LEU 40 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 1ni7A12 LEU 40 HD23 -0.27 -0.02 0.00 -0.04 0.89 0.56 1ni7A12 GLY 41 H 0.00 0.34 -0.73 -0.55 8.43 7.50 1ni7A12 GLY 41 HA2 0.08 0.02 0.43 -0.51 4.01 4.04 1ni7A12 GLY 41 HA3 0.04 0.03 0.23 -0.51 4.01 3.80 1ni7A12 LYS 42 H 0.03 0.25 0.17 -0.55 8.42 8.31 1ni7A12 LYS 42 HA 0.03 -0.02 0.35 -0.75 4.32 3.94 1ni7A12 LYS 42 HB2 0.02 0.03 0.27 -0.04 1.87 2.15 1ni7A12 LYS 42 HB3 0.02 -0.02 -0.00 -0.04 1.79 1.75 1ni7A12 LYS 42 HG2 0.02 -0.00 0.09 -0.04 1.46 1.52 1ni7A12 LYS 42 HG3 0.01 -0.02 0.06 -0.04 1.46 1.47 1ni7A12 LYS 42 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 1ni7A12 LYS 42 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1ni7A12 LYS 42 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 1ni7A12 LYS 42 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1ni7A12 GLN 43 H 0.08 0.40 -0.41 -0.55 8.47 8.00 1ni7A12 GLN 43 HA 0.06 -0.06 0.29 -0.75 4.36 3.89 1ni7A12 GLN 43 HB2 0.17 0.17 0.01 -0.04 2.15 2.45 1ni7A12 GLN 43 HB3 0.20 -0.08 -0.07 -0.04 2.02 2.03 1ni7A12 GLN 43 HG2 0.06 -0.02 0.01 -0.04 2.40 2.40 1ni7A12 GLN 43 HG3 0.06 -0.01 -0.06 -0.04 2.39 2.35 1ni7A12 GLN 43 HE21 0.11 0.06 -0.04 -0.04 6.97 7.06 1ni7A12 GLN 43 HE22 0.11 -0.06 -0.06 -0.04 7.69 7.64 1ni7A12 LEU 44 H 0.22 0.30 -0.16 -0.55 8.37 8.18 1ni7A12 LEU 44 HA 0.01 -0.11 0.45 -0.75 4.35 3.95 1ni7A12 LEU 44 HB2 0.47 -0.09 0.20 -0.04 1.64 2.18 1ni7A12 LEU 44 HB3 0.17 0.11 0.16 -0.04 1.64 2.03 1ni7A12 LEU 44 HG 0.01 0.21 0.04 -0.04 1.64 1.85 1ni7A12 LEU 44 HD13 -0.05 -0.05 0.10 -0.04 0.93 0.89 1ni7A12 LEU 44 HD23 0.19 -0.00 0.09 -0.04 0.89 1.13 1ni7A12 PRO 45 HA -0.02 0.14 0.57 -0.51 4.44 4.62 1ni7A12 PRO 45 HB2 -0.07 0.02 -0.07 -0.04 2.28 2.12 1ni7A12 PRO 45 HB3 -0.06 0.03 0.12 -0.04 2.02 2.07 1ni7A12 PRO 45 HG2 -0.15 -0.02 0.05 -0.04 2.03 1.87 1ni7A12 PRO 45 HG3 -0.13 -0.03 0.11 -0.04 2.03 1.94 1ni7A12 PRO 45 HD2 -0.19 0.05 0.24 -0.04 3.68 3.75 1ni7A12 PRO 45 HD3 -0.15 0.11 0.27 -0.04 3.65 3.84 1ni7A12 ALA 46 H -0.03 0.11 0.12 -0.55 8.40 8.06 1ni7A12 ALA 46 HA -0.01 0.07 0.45 -0.75 4.34 4.09 1ni7A12 ALA 46 HB3 -0.03 0.00 0.10 -0.04 1.41 1.44 1ni7A12 LEU 47 H -0.02 0.19 0.22 -0.55 8.37 8.21 1ni7A12 LEU 47 HA -0.07 0.08 0.33 -0.75 4.35 3.93 1ni7A12 LEU 47 HB2 -0.00 0.09 0.08 -0.04 1.64 1.77 1ni7A12 LEU 47 HB3 -0.08 -0.09 -0.11 -0.04 1.64 1.32 1ni7A12 LEU 47 HG -0.05 -0.01 -0.06 -0.04 1.64 1.48 1ni7A12 LEU 47 HD13 0.04 0.07 -0.09 -0.04 0.93 0.91 1ni7A12 LEU 47 HD23 0.01 -0.03 -0.35 -0.04 0.89 0.48 1ni7A12 PRO 48 HA -0.11 0.15 0.54 -0.51 4.44 4.52 1ni7A12 PRO 48 HB2 -0.09 -0.18 0.06 -0.04 2.28 2.03 1ni7A12 PRO 48 HB3 -0.08 0.14 0.12 -0.04 2.02 2.15 1ni7A12 PRO 48 HG2 -0.10 -0.06 0.08 -0.04 2.03 1.91 1ni7A12 PRO 48 HG3 -0.09 0.13 0.07 -0.04 2.03 2.10 1ni7A12 PRO 48 HD2 -0.10 0.05 0.16 -0.04 3.68 3.75 1ni7A12 PRO 48 HD3 -0.09 0.28 0.19 -0.04 3.65 3.99 1ni7A12 ASP 49 H -0.13 0.23 0.16 -0.55 8.40 8.11 1ni7A12 ASP 49 HA -0.29 0.11 0.28 -0.75 4.63 3.97 1ni7A12 ASP 49 HB2 -0.10 -0.01 0.07 -0.04 2.71 2.63 1ni7A12 ASP 49 HB3 -0.12 0.05 0.00 -0.04 2.70 2.59 1ni7A12 GLU 50 H -0.10 0.02 -0.52 -0.55 8.60 7.45 1ni7A12 GLU 50 HA -0.07 0.13 0.38 -0.75 4.29 3.97 1ni7A12 GLU 50 HB2 -0.07 -0.03 0.04 -0.04 2.09 1.99 1ni7A12 GLU 50 HB3 -0.09 0.03 -0.03 -0.04 1.99 1.86 1ni7A12 GLU 50 HG2 -0.07 0.04 -0.05 -0.04 2.34 2.22 1ni7A12 GLU 50 HG3 -0.06 0.03 0.00 -0.04 2.34 2.28 1ni7A12 LEU 51 H -0.11 0.23 -0.15 -0.55 8.37 7.79 1ni7A12 LEU 51 HA -0.08 0.13 0.47 -0.75 4.35 4.12 1ni7A12 LEU 51 HB2 -0.10 0.03 0.09 -0.04 1.64 1.62 1ni7A12 LEU 51 HB3 -0.05 0.03 -0.10 -0.04 1.64 1.48 1ni7A12 LEU 51 HG -0.17 0.01 -0.04 -0.04 1.64 1.40 1ni7A12 LEU 51 HD13 -0.16 -0.01 -0.05 -0.04 0.93 0.68 1ni7A12 LEU 51 HD23 -0.27 0.01 -0.05 -0.04 0.89 0.54 1ni7A12 LYS 52 H -0.18 0.35 -0.39 -0.55 8.42 7.65 1ni7A12 LYS 52 HA -0.19 0.02 0.25 -0.75 4.32 3.64 1ni7A12 LYS 52 HB2 -0.44 0.03 0.06 -0.04 1.87 1.49 1ni7A12 LYS 52 HB3 -0.95 -0.01 -0.11 -0.04 1.79 0.68 1ni7A12 LYS 52 HG2 -0.86 -0.04 -0.16 -0.04 1.46 0.36 1ni7A12 LYS 52 HG3 -0.43 0.06 -0.33 -0.04 1.46 0.72 1ni7A12 LYS 52 HD2 -1.16 -0.01 -0.11 -0.04 1.69 0.37 1ni7A12 LYS 52 HD3 -2.08 -0.06 -0.16 -0.04 1.68 -0.66 1ni7A12 LYS 52 HE2 -0.34 0.11 -0.26 -0.04 2.99 2.45 1ni7A12 LYS 52 HE3 -0.37 -0.10 -0.26 -0.04 2.99 2.21 1ni7A12 ALA 53 H -0.08 0.31 -0.46 -0.55 8.40 7.63 1ni7A12 ALA 53 HA 0.07 0.06 0.45 -0.75 4.34 4.17 1ni7A12 ALA 53 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 1ni7A12 GLN 54 H 0.02 0.15 -0.65 -0.55 8.47 7.44 1ni7A12 GLN 54 HA 0.04 0.07 0.60 -0.75 4.36 4.32 1ni7A12 GLN 54 HB2 0.02 0.03 0.19 -0.04 2.15 2.35 1ni7A12 GLN 54 HB3 0.12 -0.05 0.01 -0.04 2.02 2.07 1ni7A12 GLN 54 HG2 -0.07 -0.07 0.01 -0.04 2.40 2.23 1ni7A12 GLN 54 HG3 0.00 -0.01 0.06 -0.04 2.39 2.40 1ni7A12 GLN 54 HE21 -0.07 -0.15 -0.12 -0.04 6.97 6.59 1ni7A12 GLN 54 HE22 -0.04 -0.06 -0.01 -0.04 7.69 7.53 1ni7A12 ALA 55 H 0.14 0.16 -0.41 -0.55 8.40 7.74 1ni7A12 ALA 55 HA 0.11 0.08 0.79 -0.75 4.34 4.56 1ni7A12 ALA 55 HB3 0.25 -0.04 -0.16 -0.04 1.41 1.42 1ni7A12 LYS 56 H 0.16 0.81 0.43 -0.55 8.42 9.26 1ni7A12 LYS 56 HA 0.11 0.21 1.01 -0.75 4.32 4.89 1ni7A12 LYS 56 HB2 0.08 0.08 0.18 -0.04 1.87 2.17 1ni7A12 LYS 56 HB3 0.05 0.01 0.03 -0.04 1.79 1.84 1ni7A12 LYS 56 HG2 0.04 0.01 0.12 -0.04 1.46 1.59 1ni7A12 LYS 56 HG3 0.01 0.04 -0.05 -0.04 1.46 1.42 1ni7A12 LYS 56 HD2 0.05 -0.01 0.03 -0.04 1.69 1.71 1ni7A12 LYS 56 HD3 0.02 -0.03 0.05 -0.04 1.68 1.68 1ni7A12 LYS 56 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1ni7A12 LYS 56 HE3 0.06 -0.03 0.01 -0.04 2.99 2.99 1ni7A12 GLU 57 H 0.02 0.13 0.20 -0.55 8.60 8.41 1ni7A12 GLU 57 HA -0.51 0.21 0.84 -0.75 4.29 4.08 1ni7A12 GLU 57 HB2 -0.04 -0.00 0.17 -0.04 2.09 2.17 1ni7A12 GLU 57 HB3 -0.21 -0.04 -0.01 -0.04 1.99 1.69 1ni7A12 GLU 57 HG2 -0.14 -0.06 0.02 -0.04 2.34 2.12 1ni7A12 GLU 57 HG3 -0.14 0.06 -0.02 -0.04 2.34 2.20 1ni7A12 ILE 58 H -0.48 0.72 0.46 -0.55 8.25 8.39 1ni7A12 ILE 58 HA -0.12 0.16 0.81 -0.75 4.18 4.28 1ni7A12 ILE 58 HB -0.11 -0.03 -0.13 -0.04 1.89 1.58 1ni7A12 ILE 58 HG12 -0.04 0.11 -0.11 -0.04 1.49 1.41 1ni7A12 ILE 58 HG13 -0.04 0.04 -0.66 -0.04 1.21 0.52 1ni7A12 ILE 58 HG23 -0.06 -0.03 -0.18 -0.04 0.93 0.62 1ni7A12 ILE 58 HD13 0.01 -0.00 -0.15 -0.04 0.88 0.70 1ni7A12 ALA 59 H -0.09 0.27 -0.04 -0.55 8.40 7.99 1ni7A12 ALA 59 HA -0.12 0.05 0.65 -0.75 4.34 4.17 1ni7A12 ALA 59 HB3 -0.11 0.03 -0.05 -0.04 1.41 1.24 1ni7A12 GLY 60 H -0.06 0.07 -0.03 -0.55 8.43 7.87 1ni7A12 GLY 60 HA2 -0.03 0.12 0.33 -0.51 4.01 3.92 1ni7A12 GLY 60 HA3 -0.04 0.13 0.35 -0.51 4.01 3.94 1ni7A12 CYS 61 H -0.03 -0.09 0.10 -0.55 8.50 7.94 1ni7A12 CYS 61 HA -0.01 0.27 0.91 -0.75 4.58 5.00 1ni7A12 CYS 61 HB2 -0.01 -0.01 -0.03 -0.04 2.97 2.87 1ni7A12 CYS 61 HB3 0.01 -0.05 -0.01 -0.04 2.97 2.88 1ni7A12 GLU 62 H -0.02 -0.02 0.18 -0.55 8.60 8.20 1ni7A12 GLU 62 HA -0.00 0.11 0.32 -0.75 4.29 3.97 1ni7A12 GLU 62 HB2 0.02 -0.04 -0.42 -0.04 2.09 1.60 1ni7A12 GLU 62 HB3 0.01 -0.04 -0.05 -0.04 1.99 1.87 1ni7A12 GLU 62 HG2 0.01 0.12 0.26 -0.04 2.34 2.68 1ni7A12 GLU 62 HG3 0.02 -0.05 0.09 -0.04 2.34 2.37 1ni7A12 ASN 63 H -0.01 0.17 0.25 -0.55 8.53 8.40 1ni7A12 ASN 63 HA -0.01 0.25 0.78 -0.75 4.76 5.02 1ni7A12 ASN 63 HB2 0.03 -0.18 0.08 -0.04 2.88 2.77 1ni7A12 ASN 63 HB3 0.03 0.03 0.18 -0.04 2.79 2.99 1ni7A12 ASN 63 HD21 0.02 -0.15 -0.07 -0.04 7.03 6.79 1ni7A12 ASN 63 HD22 0.02 0.09 -0.11 -0.04 7.74 7.70 1ni7A12 ARG 64 H -0.02 0.13 0.19 -0.55 8.46 8.21 1ni7A12 ARG 64 HA -0.27 0.12 0.46 -0.75 4.34 3.90 1ni7A12 ARG 64 HB2 0.06 -0.07 0.17 -0.04 1.90 2.02 1ni7A12 ARG 64 HB3 -0.22 0.05 -0.07 -0.04 1.80 1.52 1ni7A12 ARG 64 HG2 -0.86 0.08 0.05 -0.04 1.67 0.90 1ni7A12 ARG 64 HG3 -0.24 -0.01 0.11 -0.04 1.67 1.49 1ni7A12 ARG 64 HD2 0.25 -0.04 0.03 -0.04 3.22 3.42 1ni7A12 ARG 64 HD3 0.34 0.05 0.00 -0.04 3.22 3.57 1ni7A12 VAL 65 H -0.57 0.44 0.46 -0.55 8.24 8.02 1ni7A12 VAL 65 HA 0.02 0.16 1.01 -0.75 4.13 4.56 1ni7A12 VAL 65 HB -0.14 -0.06 0.02 -0.04 2.12 1.89 1ni7A12 VAL 65 HG13 0.02 0.02 -0.06 -0.04 0.97 0.91 1ni7A12 VAL 65 HG23 -0.04 0.01 -0.13 -0.04 0.95 0.75 1ni7A12 TRP 66 H 0.27 0.66 0.37 -0.55 7.97 8.73 1ni7A12 TRP 66 HA 0.06 0.48 1.11 -0.75 4.62 5.52 1ni7A12 TRP 66 HB2 0.07 -0.09 -0.01 -0.04 3.23 3.15 1ni7A12 TRP 66 HB3 0.08 0.05 -0.03 -0.04 3.23 3.28 1ni7A12 TRP 66 HD1 0.04 0.19 -0.21 -0.04 7.22 7.20 1ni7A12 TRP 66 HE1 0.03 0.02 -0.13 -0.04 10.20 10.08 1ni7A12 TRP 66 HE3 0.04 -0.02 -0.36 -0.04 7.59 7.22 1ni7A12 TRP 66 HZ2 0.02 0.02 -0.06 -0.04 7.44 7.38 1ni7A12 TRP 66 HZ3 0.03 -0.05 -0.17 -0.04 7.13 6.89 1ni7A12 TRP 66 HH2 0.02 -0.02 -0.06 -0.04 7.19 7.10 1ni7A12 LEU 67 H 0.22 0.56 0.36 -0.55 8.37 8.97 1ni7A12 LEU 67 HA 0.19 0.09 0.74 -0.75 4.35 4.63 1ni7A12 LEU 67 HB2 0.13 -0.01 -0.29 -0.04 1.64 1.43 1ni7A12 LEU 67 HB3 0.14 0.01 -0.02 -0.04 1.64 1.73 1ni7A12 LEU 67 HG 0.16 -0.01 -0.06 -0.04 1.64 1.68 1ni7A12 LEU 67 HD13 0.11 -0.01 -0.08 -0.04 0.93 0.90 1ni7A12 LEU 67 HD23 0.19 0.00 -0.16 -0.04 0.89 0.89 1ni7A12 GLY 68 H -0.08 0.60 0.30 -0.55 8.43 8.71 1ni7A12 GLY 68 HA2 -0.12 0.10 0.92 -0.51 4.01 4.40 1ni7A12 GLY 68 HA3 -0.16 0.11 0.38 -0.51 4.01 3.83 1ni7A12 TYR 69 H -0.58 0.32 0.28 -0.55 8.29 7.76 1ni7A12 TYR 69 HA -0.67 0.49 0.78 -0.75 4.56 4.41 1ni7A12 TYR 69 HB2 -0.90 -0.08 -0.11 -0.04 3.06 1.94 1ni7A12 TYR 69 HB3 -0.67 -0.04 -0.23 -0.04 2.98 2.00 1ni7A12 TYR 69 HD2 -0.24 -0.07 -0.28 -0.04 7.15 6.53 1ni7A12 TYR 69 HE2 -0.03 0.00 -0.08 -0.04 6.85 6.70 1ni7A12 THR 70 H 0.02 0.17 0.21 -0.55 8.28 8.12 1ni7A12 THR 70 HA -0.07 0.08 0.62 -0.75 4.39 4.26 1ni7A12 THR 70 HB 0.05 0.06 -0.01 -0.04 4.32 4.39 1ni7A12 THR 70 HG23 0.03 0.00 -0.12 -0.04 1.22 1.09 1ni7A12 VAL 71 H 0.02 0.16 0.13 -0.55 8.24 8.00 1ni7A12 VAL 71 HA 0.03 0.09 0.52 -0.75 4.13 4.02 1ni7A12 VAL 71 HB 0.03 0.07 0.08 -0.04 2.12 2.25 1ni7A12 VAL 71 HG13 0.04 0.03 0.03 -0.04 0.97 1.03 1ni7A12 VAL 71 HG23 0.06 -0.02 0.02 -0.04 0.95 0.97 1ni7A12 ALA 72 H 0.02 0.17 -0.42 -0.55 8.40 7.62 1ni7A12 ALA 72 HA 0.01 0.17 0.41 -0.75 4.34 4.17 1ni7A12 ALA 72 HB3 -0.02 -0.05 0.15 -0.04 1.41 1.45 1ni7A12 GLU 73 H -0.01 0.15 0.15 -0.55 8.60 8.35 1ni7A12 GLU 73 HA 0.01 0.18 0.41 -0.75 4.29 4.13 1ni7A12 GLU 73 HB2 -0.00 0.05 0.06 -0.04 2.09 2.17 1ni7A12 GLU 73 HB3 -0.00 0.03 0.13 -0.04 1.99 2.10 1ni7A12 GLU 73 HG2 -0.01 -0.11 0.15 -0.04 2.34 2.33 1ni7A12 GLU 73 HG3 -0.01 0.04 -0.09 -0.04 2.34 2.25 1ni7A12 ASN 74 H -0.00 -0.04 -0.10 -0.55 8.53 7.84 1ni7A12 ASN 74 HA 0.01 0.24 0.66 -0.75 4.76 4.90 1ni7A12 ASN 74 HB2 0.01 0.06 0.06 -0.04 2.88 2.97 1ni7A12 ASN 74 HB3 -0.00 0.02 0.06 -0.04 2.79 2.83 1ni7A12 ASN 74 HD21 0.01 0.08 -0.04 -0.04 7.03 7.03 1ni7A12 ASN 74 HD22 0.01 0.07 -0.00 -0.04 7.74 7.77 1ni7A12 GLY 75 H 0.01 -0.11 -0.38 -0.55 8.43 7.41 1ni7A12 GLY 75 HA2 0.03 0.13 0.18 -0.51 4.01 3.84 1ni7A12 GLY 75 HA3 0.03 0.19 0.75 -0.51 4.01 4.47 1ni7A12 LYS 76 H 0.02 0.02 -0.08 -0.55 8.42 7.82 1ni7A12 LYS 76 HA 0.06 0.16 0.20 -0.75 4.32 3.97 1ni7A12 LYS 76 HB2 -0.00 -0.16 0.15 -0.04 1.87 1.81 1ni7A12 LYS 76 HB3 -0.03 0.05 0.09 -0.04 1.79 1.86 1ni7A12 LYS 76 HG2 0.05 0.16 -0.08 -0.04 1.46 1.55 1ni7A12 LYS 76 HG3 0.02 -0.07 0.03 -0.04 1.46 1.40 1ni7A12 LYS 76 HD2 0.03 -0.01 0.03 -0.04 1.69 1.70 1ni7A12 LYS 76 HD3 0.05 0.24 0.17 -0.04 1.68 2.10 1ni7A12 LYS 76 HE2 -0.02 -0.10 0.04 -0.04 2.99 2.86 1ni7A12 LYS 76 HE3 -0.04 -0.01 0.02 -0.04 2.99 2.91 1ni7A12 MET 77 H 0.10 0.31 0.35 -0.55 8.47 8.69 1ni7A12 MET 77 HA 0.04 0.31 0.83 -0.75 4.52 4.95 1ni7A12 MET 77 HB2 0.11 0.08 0.17 -0.04 2.15 2.47 1ni7A12 MET 77 HB3 -0.37 -0.08 -0.06 -0.04 2.03 1.47 1ni7A12 MET 77 HG2 0.02 -0.09 -0.28 -0.04 2.63 2.23 1ni7A12 MET 77 HG3 0.04 0.21 0.10 -0.04 2.56 2.87 1ni7A12 MET 77 HE3 -0.03 -0.00 -0.08 -0.04 2.10 1.95 1ni7A12 HIS 78 H 0.11 0.24 0.28 -0.55 8.41 8.49 1ni7A12 HIS 78 HA 0.19 0.21 1.11 -0.75 4.63 5.39 1ni7A12 HIS 78 HB2 0.17 -0.01 0.11 -0.04 3.26 3.49 1ni7A12 HIS 78 HB3 0.37 0.01 0.13 -0.04 3.20 3.66 1ni7A12 HIS 78 HD2 0.13 0.11 0.16 -0.04 6.97 7.33 1ni7A12 HIS 78 HE1 0.04 -0.01 0.03 -0.04 7.75 7.77 1ni7A12 PHE 79 H 0.43 0.23 0.17 -0.55 8.34 8.62 1ni7A12 PHE 79 HA -0.13 0.17 0.80 -0.75 4.62 4.71 1ni7A12 PHE 79 HB2 -0.03 0.06 0.12 -0.04 3.15 3.27 1ni7A12 PHE 79 HB3 -0.05 -0.05 -0.02 -0.04 3.06 2.90 1ni7A12 PHE 79 HD2 -0.09 0.08 -0.03 -0.04 7.28 7.21 1ni7A12 PHE 79 HE2 -0.31 0.03 -0.06 -0.04 7.38 7.00 1ni7A12 PHE 79 HZ -0.18 -0.03 -0.07 -0.04 7.32 6.99 1ni7A12 PHE 80 H -0.29 0.50 0.37 -0.55 8.34 8.36 1ni7A12 PHE 80 HA 0.33 0.02 0.60 -0.75 4.62 4.82 1ni7A12 PHE 80 HB2 0.21 -0.05 0.00 -0.04 3.15 3.27 1ni7A12 PHE 80 HB3 0.28 0.16 -0.07 -0.04 3.06 3.38 1ni7A12 PHE 80 HD2 0.14 -0.04 -0.26 -0.04 7.28 7.08 1ni7A12 PHE 80 HE2 0.09 -0.01 -0.08 -0.04 7.38 7.34 1ni7A12 PHE 80 HZ 0.03 0.01 -0.18 -0.04 7.32 7.13 1ni7A12 GLY 81 H 0.46 0.22 0.17 -0.55 8.43 8.73 1ni7A12 GLY 81 HA2 0.31 0.06 0.46 -0.51 4.01 4.33 1ni7A12 GLY 81 HA3 0.26 0.23 0.55 -0.51 4.01 4.54 1ni7A12 ASP 82 H 0.29 0.70 0.43 -0.55 8.40 9.27 1ni7A12 ASP 82 HA 0.20 0.13 0.49 -0.75 4.63 4.70 1ni7A12 ASP 82 HB2 0.15 -0.05 0.15 -0.04 2.71 2.91 1ni7A12 ASP 82 HB3 0.12 0.19 0.10 -0.04 2.70 3.08 1ni7A12 SER 83 H 0.17 0.40 0.19 -0.55 8.46 8.68 1ni7A12 SER 83 HA 0.28 0.11 0.41 -0.75 4.49 4.55 1ni7A12 SER 83 HB2 0.13 0.15 0.05 -0.04 3.95 4.24 1ni7A12 SER 83 HB3 0.11 -0.01 -0.31 -0.04 3.93 3.68 1ni7A12 GLU 84 H 0.13 0.25 0.11 -0.55 8.60 8.54 1ni7A12 GLU 84 HA 0.10 0.23 0.67 -0.75 4.29 4.54 1ni7A12 GLU 84 HB2 0.12 -0.04 0.14 -0.04 2.09 2.27 1ni7A12 GLU 84 HB3 0.07 -0.01 -0.03 -0.04 1.99 1.98 1ni7A12 GLU 84 HG2 0.10 0.08 0.01 -0.04 2.34 2.49 1ni7A12 GLU 84 HG3 0.15 -0.00 -0.00 -0.04 2.34 2.44 1ni7A12 GLY 85 H 0.06 0.04 0.02 -0.55 8.43 8.01 1ni7A12 GLY 85 HA2 0.02 0.09 0.40 -0.51 4.01 4.01 1ni7A12 GLY 85 HA3 0.03 -0.05 0.28 -0.51 4.01 3.76 1ni7A12 ARG 86 H 0.00 0.19 0.23 -0.55 8.46 8.33 1ni7A12 ARG 86 HA 0.01 0.20 0.32 -0.75 4.34 4.11 1ni7A12 ARG 86 HB2 -0.04 0.06 0.08 -0.04 1.90 1.96 1ni7A12 ARG 86 HB3 -0.02 0.10 0.18 -0.04 1.80 2.02 1ni7A12 ARG 86 HG2 -0.04 -0.21 0.18 -0.04 1.67 1.55 1ni7A12 ARG 86 HG3 -0.10 0.02 0.06 -0.04 1.67 1.61 1ni7A12 ARG 86 HD2 -0.07 0.04 0.05 -0.04 3.22 3.20 1ni7A12 ARG 86 HD3 -0.03 0.08 0.07 -0.04 3.22 3.30 1ni7A12 ILE 87 H -0.06 0.07 -0.17 -0.55 8.25 7.54 1ni7A12 ILE 87 HA -0.10 0.13 0.31 -0.75 4.18 3.77 1ni7A12 ILE 87 HB -0.04 -0.09 0.06 -0.04 1.89 1.78 1ni7A12 ILE 87 HG12 -0.24 -0.06 0.04 -0.04 1.49 1.19 1ni7A12 ILE 87 HG13 -0.35 0.05 0.01 -0.04 1.21 0.87 1ni7A12 ILE 87 HG23 0.04 0.02 -0.19 -0.04 0.93 0.76 1ni7A12 ILE 87 HD13 -0.76 0.03 0.01 -0.04 0.88 0.13 1ni7A12 VAL 88 H 0.02 0.01 -0.20 -0.55 8.24 7.52 1ni7A12 VAL 88 HA 0.07 0.01 0.25 -0.75 4.13 3.71 1ni7A12 VAL 88 HB 0.04 0.02 0.04 -0.04 2.12 2.18 1ni7A12 VAL 88 HG13 0.05 0.03 -0.13 -0.04 0.97 0.88 1ni7A12 VAL 88 HG23 0.03 -0.03 -0.04 -0.04 0.95 0.88 1ni7A12 ARG 89 H 0.04 0.87 -0.51 -0.55 8.46 8.31 1ni7A12 ARG 89 HA 0.10 -0.05 0.22 -0.75 4.34 3.85 1ni7A12 ARG 89 HB2 0.05 0.12 -0.06 -0.04 1.90 1.96 1ni7A12 ARG 89 HB3 0.06 -0.00 -0.06 -0.04 1.80 1.75 1ni7A12 ARG 89 HG2 0.12 -0.23 -0.03 -0.04 1.67 1.48 1ni7A12 ARG 89 HG3 0.08 0.23 -0.16 -0.04 1.67 1.78 1ni7A12 ARG 89 HD2 0.11 0.01 -0.03 -0.04 3.22 3.27 1ni7A12 ARG 89 HD3 0.14 -0.10 0.06 -0.04 3.22 3.28 1ni7A12 GLY 90 H 0.00 0.54 -0.07 -0.55 8.43 8.36 1ni7A12 GLY 90 HA2 -0.08 0.03 0.23 -0.51 4.01 3.68 1ni7A12 GLY 90 HA3 -0.04 0.07 0.22 -0.51 4.01 3.75 1ni7A12 LEU 91 H 0.04 0.66 -0.17 -0.55 8.37 8.34 1ni7A12 LEU 91 HA -0.01 -0.06 0.26 -0.75 4.35 3.79 1ni7A12 LEU 91 HB2 0.15 0.20 0.05 -0.04 1.64 1.99 1ni7A12 LEU 91 HB3 0.42 -0.07 -0.05 -0.04 1.64 1.91 1ni7A12 LEU 91 HG 0.11 0.11 -0.35 -0.04 1.64 1.47 1ni7A12 LEU 91 HD13 0.19 -0.03 -0.12 -0.04 0.93 0.93 1ni7A12 LEU 91 HD23 0.17 -0.01 -0.11 -0.04 0.89 0.90 1ni7A12 LEU 92 H 0.07 0.49 -0.44 -0.55 8.37 7.94 1ni7A12 LEU 92 HA 0.09 -0.04 0.32 -0.75 4.35 3.96 1ni7A12 LEU 92 HB2 0.14 0.29 0.12 -0.04 1.64 2.14 1ni7A12 LEU 92 HB3 0.16 -0.07 -0.04 -0.04 1.64 1.65 1ni7A12 LEU 92 HG 0.10 0.30 0.02 -0.04 1.64 2.02 1ni7A12 LEU 92 HD13 0.16 0.00 -0.18 -0.04 0.93 0.88 1ni7A12 LEU 92 HD23 0.10 -0.03 -0.07 -0.04 0.89 0.85 1ni7A12 ALA 93 H -0.10 0.40 -0.13 -0.55 8.40 8.03 1ni7A12 ALA 93 HA -0.32 -0.01 0.34 -0.75 4.34 3.60 1ni7A12 ALA 93 HB3 -0.98 0.02 0.09 -0.04 1.41 0.49 1ni7A12 VAL 94 H -0.22 0.37 -0.18 -0.55 8.24 7.66 1ni7A12 VAL 94 HA -0.14 -0.04 0.26 -0.75 4.13 3.45 1ni7A12 VAL 94 HB -0.38 0.23 0.10 -0.04 2.12 2.03 1ni7A12 VAL 94 HG13 -0.34 -0.04 -0.12 -0.04 0.97 0.43 1ni7A12 VAL 94 HG23 -0.28 -0.02 -0.05 -0.04 0.95 0.56 1ni7A12 LEU 95 H 0.00 0.47 -0.31 -0.55 8.37 7.99 1ni7A12 LEU 95 HA 0.01 -0.05 0.47 -0.75 4.35 4.03 1ni7A12 LEU 95 HB2 0.06 0.16 0.25 -0.04 1.64 2.07 1ni7A12 LEU 95 HB3 -0.04 -0.04 -0.01 -0.04 1.64 1.51 1ni7A12 LEU 95 HG 0.05 -0.06 0.01 -0.04 1.64 1.60 1ni7A12 LEU 95 HD13 0.21 0.00 -0.10 -0.04 0.93 1.00 1ni7A12 LEU 95 HD23 -0.07 -0.02 -0.10 -0.04 0.89 0.66 1ni7A12 LEU 96 H 0.00 0.66 0.08 -0.55 8.37 8.56 1ni7A12 LEU 96 HA -0.05 -0.07 0.38 -0.75 4.35 3.85 1ni7A12 LEU 96 HB2 0.18 0.01 0.18 -0.04 1.64 1.96 1ni7A12 LEU 96 HB3 -0.14 0.16 0.12 -0.04 1.64 1.74 1ni7A12 LEU 96 HG -0.49 -0.05 -0.00 -0.04 1.64 1.05 1ni7A12 LEU 96 HD13 0.01 -0.01 -0.20 -0.04 0.93 0.68 1ni7A12 LEU 96 HD23 0.14 -0.07 -0.32 -0.04 0.89 0.60 1ni7A12 THR 97 H -0.01 0.47 -0.49 -0.55 8.28 7.71 1ni7A12 THR 97 HA 0.05 0.14 0.17 -0.75 4.39 3.99 1ni7A12 THR 97 HB -0.03 0.10 -0.01 -0.04 4.32 4.33 1ni7A12 THR 97 HG23 0.01 -0.04 -0.16 -0.04 1.22 0.98 1ni7A12 ALA 98 H -0.04 0.45 -0.07 -0.55 8.40 8.20 1ni7A12 ALA 98 HA -0.01 -0.01 0.58 -0.75 4.34 4.14 1ni7A12 ALA 98 HB3 -0.03 -0.01 0.20 -0.04 1.41 1.53 1ni7A12 VAL 99 H -0.10 0.56 -0.19 -0.55 8.24 7.95 1ni7A12 VAL 99 HA -0.09 0.09 0.65 -0.75 4.13 4.03 1ni7A12 VAL 99 HB -0.40 -0.08 0.15 -0.04 2.12 1.75 1ni7A12 VAL 99 HG13 -0.79 -0.05 -0.09 -0.04 0.97 -0.00 1ni7A12 VAL 99 HG23 -0.07 0.03 0.08 -0.04 0.95 0.94 1ni7A12 GLU 100 H 0.02 0.25 -0.91 -0.55 8.60 7.40 1ni7A12 GLU 100 HA 0.08 0.09 0.46 -0.75 4.29 4.17 1ni7A12 GLU 100 HB2 0.04 0.14 0.26 -0.04 2.09 2.49 1ni7A12 GLU 100 HB3 0.04 -0.06 0.17 -0.04 1.99 2.10 1ni7A12 GLU 100 HG2 0.08 -0.04 -0.24 -0.04 2.34 2.09 1ni7A12 GLU 100 HG3 0.05 0.33 0.06 -0.04 2.34 2.74 1ni7A12 GLY 101 H 0.20 0.27 0.46 -0.55 8.43 8.82 1ni7A12 GLY 101 HA2 0.21 0.18 0.41 -0.51 4.01 4.30 1ni7A12 GLY 101 HA3 0.13 -0.08 0.38 -0.51 4.01 3.93 1ni7A12 LYS 102 H 0.15 0.20 -0.58 -0.55 8.42 7.63 1ni7A12 LYS 102 HA 0.07 0.15 0.75 -0.75 4.32 4.53 1ni7A12 LYS 102 HB2 0.06 -0.03 -0.09 -0.04 1.87 1.77 1ni7A12 LYS 102 HB3 0.05 -0.11 0.02 -0.04 1.79 1.70 1ni7A12 LYS 102 HG2 0.05 0.14 -0.16 -0.04 1.46 1.45 1ni7A12 LYS 102 HG3 0.04 -0.02 -0.24 -0.04 1.46 1.20 1ni7A12 LYS 102 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 1ni7A12 LYS 102 HD3 0.02 -0.10 -0.01 -0.04 1.68 1.55 1ni7A12 LYS 102 HE2 0.02 0.05 0.03 -0.04 2.99 3.05 1ni7A12 LYS 102 HE3 0.01 -0.03 0.04 -0.04 2.99 2.96 1ni7A12 THR 103 H 0.05 0.13 0.14 -0.55 8.28 8.05 1ni7A12 THR 103 HA 0.08 0.24 0.72 -0.75 4.39 4.67 1ni7A12 THR 103 HB 0.04 0.04 0.05 -0.04 4.32 4.41 1ni7A12 THR 103 HG23 0.04 0.03 -0.10 -0.04 1.22 1.15 1ni7A12 ALA 104 H 0.07 0.26 0.16 -0.55 8.40 8.34 1ni7A12 ALA 104 HA 0.09 0.09 0.33 -0.75 4.34 4.08 1ni7A12 ALA 104 HB3 0.05 0.02 0.15 -0.04 1.41 1.59 1ni7A12 ALA 105 H 0.04 0.12 -0.17 -0.55 8.40 7.83 1ni7A12 ALA 105 HA 0.02 0.08 0.31 -0.75 4.34 4.00 1ni7A12 ALA 105 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 1ni7A12 GLU 106 H 0.03 -0.00 -0.28 -0.55 8.60 7.80 1ni7A12 GLU 106 HA 0.02 0.02 0.33 -0.75 4.29 3.90 1ni7A12 GLU 106 HB2 0.04 -0.13 0.24 -0.04 2.09 2.19 1ni7A12 GLU 106 HB3 0.02 0.09 -0.01 -0.04 1.99 2.06 1ni7A12 GLU 106 HG2 0.02 0.01 0.05 -0.04 2.34 2.38 1ni7A12 GLU 106 HG3 0.02 -0.04 0.07 -0.04 2.34 2.35 1ni7A12 LEU 107 H 0.03 0.52 -0.15 -0.55 8.37 8.22 1ni7A12 LEU 107 HA -0.02 0.17 0.35 -0.75 4.35 4.10 1ni7A12 LEU 107 HB2 0.02 0.13 0.10 -0.04 1.64 1.86 1ni7A12 LEU 107 HB3 -0.03 -0.08 -0.08 -0.04 1.64 1.40 1ni7A12 LEU 107 HG -0.01 -0.01 -0.10 -0.04 1.64 1.49 1ni7A12 LEU 107 HD13 0.00 -0.03 -0.12 -0.04 0.93 0.75 1ni7A12 LEU 107 HD23 -0.16 0.01 -0.06 -0.04 0.89 0.65 1ni7A12 GLN 108 H 0.01 0.49 -0.22 -0.55 8.47 8.21 1ni7A12 GLN 108 HA -0.01 -0.06 0.32 -0.75 4.36 3.87 1ni7A12 GLN 108 HB2 0.01 0.15 0.13 -0.04 2.15 2.39 1ni7A12 GLN 108 HB3 0.00 -0.06 -0.01 -0.04 2.02 1.92 1ni7A12 GLN 108 HG2 -0.00 -0.07 -0.03 -0.04 2.40 2.26 1ni7A12 GLN 108 HG3 0.01 0.04 -0.06 -0.04 2.39 2.34 1ni7A12 GLN 108 HE21 0.02 -0.07 -0.16 -0.04 6.97 6.71 1ni7A12 GLN 108 HE22 0.01 0.01 -0.14 -0.04 7.69 7.53 1ni7A12 ALA 109 H 0.00 0.46 -0.28 -0.55 8.40 8.04 1ni7A12 ALA 109 HA 0.00 -0.01 0.54 -0.75 4.34 4.12 1ni7A12 ALA 109 HB3 0.01 -0.05 0.09 -0.04 1.41 1.41 1ni7A12 GLN 110 H -0.00 0.48 -0.40 -0.55 8.47 8.00 1ni7A12 GLN 110 HA -0.00 -0.01 0.70 -0.75 4.36 4.29 1ni7A12 GLN 110 HB2 0.00 -0.03 -0.24 -0.04 2.15 1.85 1ni7A12 GLN 110 HB3 -0.00 -0.02 0.01 -0.04 2.02 1.97 1ni7A12 GLN 110 HG2 0.00 0.01 0.14 -0.04 2.40 2.52 1ni7A12 GLN 110 HG3 0.00 -0.04 -0.01 -0.04 2.39 2.30 1ni7A12 GLN 110 HE21 0.00 0.01 -0.04 -0.04 6.97 6.90 1ni7A12 GLN 110 HE22 0.01 -0.08 -0.06 -0.04 7.69 7.51 1ni7A12 SER 111 H -0.01 0.06 0.09 -0.55 8.46 8.05 1ni7A12 SER 111 HA -0.03 0.27 0.50 -0.75 4.49 4.47 1ni7A12 SER 111 HB2 -0.01 -0.16 0.13 -0.04 3.95 3.86 1ni7A12 SER 111 HB3 -0.03 -0.08 0.12 -0.04 3.93 3.89 1ni7A12 PRO 112 HA 0.00 0.19 0.50 -0.51 4.44 4.63 1ni7A12 PRO 112 HB2 -0.00 -0.02 0.07 -0.04 2.28 2.28 1ni7A12 PRO 112 HB3 -0.08 0.13 0.09 -0.04 2.02 2.11 1ni7A12 PRO 112 HG2 -0.08 -0.02 0.04 -0.04 2.03 1.92 1ni7A12 PRO 112 HG3 -0.13 0.10 0.06 -0.04 2.03 2.01 1ni7A12 PRO 112 HD2 -0.05 -0.01 0.20 -0.04 3.68 3.78 1ni7A12 PRO 112 HD3 -0.06 0.32 0.24 -0.04 3.65 4.11 1ni7A12 LEU 113 H -0.01 0.09 -0.45 -0.55 8.37 7.46 1ni7A12 LEU 113 HA 0.08 0.11 0.56 -0.75 4.35 4.35 1ni7A12 LEU 113 HB2 -0.04 0.05 -0.01 -0.04 1.64 1.60 1ni7A12 LEU 113 HB3 -0.11 -0.02 -0.01 -0.04 1.64 1.47 1ni7A12 LEU 113 HG -0.08 -0.01 -0.00 -0.04 1.64 1.51 1ni7A12 LEU 113 HD13 -0.09 0.02 -0.06 -0.04 0.93 0.76 1ni7A12 LEU 113 HD23 -0.28 0.03 -0.12 -0.04 0.89 0.49 1ni7A12 ALA 114 H 0.02 0.24 -0.18 -0.55 8.40 7.94 1ni7A12 ALA 114 HA 0.03 0.02 0.27 -0.75 4.34 3.90 1ni7A12 ALA 114 HB3 0.01 0.11 0.05 -0.04 1.41 1.54 1ni7A12 LEU 115 H 0.09 0.16 -0.99 -0.55 8.37 7.09 1ni7A12 LEU 115 HA 0.02 0.08 0.42 -0.75 4.35 4.12 1ni7A12 LEU 115 HB2 0.06 0.16 0.03 -0.04 1.64 1.84 1ni7A12 LEU 115 HB3 -0.01 -0.01 -0.01 -0.04 1.64 1.56 1ni7A12 LEU 115 HG 0.00 -0.04 0.04 -0.04 1.64 1.60 1ni7A12 LEU 115 HD13 0.01 0.03 -0.02 -0.04 0.93 0.90 1ni7A12 LEU 115 HD23 -0.05 0.00 -0.03 -0.04 0.89 0.77 1ni7A12 PHE 116 H 0.42 0.32 0.06 -0.55 8.34 8.57 1ni7A12 PHE 116 HA -0.01 -0.01 0.38 -0.75 4.62 4.23 1ni7A12 PHE 116 HB2 -0.02 0.25 0.21 -0.04 3.15 3.55 1ni7A12 PHE 116 HB3 -0.01 -0.16 -0.02 -0.04 3.06 2.83 1ni7A12 PHE 116 HD2 -0.00 0.02 0.04 -0.04 7.28 7.29 1ni7A12 PHE 116 HE2 -0.01 0.03 -0.07 -0.04 7.38 7.29 1ni7A12 PHE 116 HZ -0.01 0.05 -0.04 -0.04 7.32 7.27 1ni7A12 ASP 117 H 0.13 0.43 -0.38 -0.55 8.40 8.03 1ni7A12 ASP 117 HA 0.03 -0.05 0.39 -0.75 4.63 4.24 1ni7A12 ASP 117 HB2 0.03 -0.08 -0.03 -0.04 2.71 2.59 1ni7A12 ASP 117 HB3 0.02 0.19 -0.05 -0.04 2.70 2.82 1ni7A12 GLU 118 H 0.03 0.29 -0.32 -0.55 8.60 8.06 1ni7A12 GLU 118 HA -0.00 0.04 0.44 -0.75 4.29 4.01 1ni7A12 GLU 118 HB2 0.01 0.03 0.37 -0.04 2.09 2.46 1ni7A12 GLU 118 HB3 0.01 -0.04 0.04 -0.04 1.99 1.96 1ni7A12 GLU 118 HG2 0.00 -0.01 0.04 -0.04 2.34 2.33 1ni7A12 GLU 118 HG3 0.01 -0.04 -0.03 -0.04 2.34 2.24 1ni7A12 LEU 119 H -0.02 0.46 0.07 -0.55 8.37 8.33 1ni7A12 LEU 119 HA -0.01 0.15 0.49 -0.75 4.35 4.23 1ni7A12 LEU 119 HB2 -0.10 -0.11 0.01 -0.04 1.64 1.39 1ni7A12 LEU 119 HB3 -0.13 -0.00 -0.00 -0.04 1.64 1.46 1ni7A12 LEU 119 HG 0.02 -0.00 0.00 -0.04 1.64 1.62 1ni7A12 LEU 119 HD13 0.02 -0.04 -0.07 -0.04 0.93 0.80 1ni7A12 LEU 119 HD23 0.22 0.04 -0.09 -0.04 0.89 1.02 1ni7A12 GLY 120 H -0.03 0.30 -0.35 -0.55 8.43 7.81 1ni7A12 GLY 120 HA2 -0.04 -0.03 0.31 -0.51 4.01 3.74 1ni7A12 GLY 120 HA3 -0.11 0.17 0.53 -0.51 4.01 4.09 1ni7A12 LEU 121 H 0.01 0.45 0.20 -0.55 8.37 8.49 1ni7A12 LEU 121 HA 0.11 0.19 0.59 -0.75 4.35 4.49 1ni7A12 LEU 121 HB2 -0.08 -0.04 0.02 -0.04 1.64 1.51 1ni7A12 LEU 121 HB3 0.01 -0.01 0.00 -0.04 1.64 1.60 1ni7A12 LEU 121 HG -0.16 -0.01 -0.07 -0.04 1.64 1.35 1ni7A12 LEU 121 HD13 -0.32 0.00 -0.08 -0.04 0.93 0.49 1ni7A12 LEU 121 HD23 -0.27 0.04 -0.20 -0.04 0.89 0.42 1ni7A12 ARG 122 H 0.17 0.22 -0.10 -0.55 8.46 8.20 1ni7A12 ARG 122 HA 0.19 0.04 0.38 -0.75 4.34 4.20 1ni7A12 ARG 122 HB2 0.17 -0.04 -0.06 -0.04 1.90 1.93 1ni7A12 ARG 122 HB3 0.07 0.09 -0.17 -0.04 1.80 1.75 1ni7A12 ARG 122 HG2 0.03 0.04 -0.11 -0.04 1.67 1.59 1ni7A12 ARG 122 HG3 -0.01 -0.05 -0.05 -0.04 1.67 1.53 1ni7A12 ARG 122 HD2 -0.05 -0.02 -0.10 -0.04 3.22 3.01 1ni7A12 ARG 122 HD3 -0.00 0.04 -0.15 -0.04 3.22 3.07 1ni7A12 ALA 123 H 0.06 0.12 -0.67 -0.55 8.40 7.37 1ni7A12 ALA 123 HA -0.04 0.04 0.24 -0.75 4.34 3.83 1ni7A12 ALA 123 HB3 -0.38 0.10 -0.00 -0.04 1.41 1.08 1ni7A12 GLN 124 H 0.31 0.17 -0.46 -0.55 8.47 7.95 1ni7A12 GLN 124 HA 0.21 0.10 0.55 -0.75 4.36 4.46 1ni7A12 GLN 124 HB2 -0.04 0.09 0.09 -0.04 2.15 2.24 1ni7A12 GLN 124 HB3 -0.77 -0.06 -0.05 -0.04 2.02 1.10 1ni7A12 GLN 124 HG2 -0.63 0.01 -0.04 -0.04 2.40 1.70 1ni7A12 GLN 124 HG3 -1.42 -0.08 0.01 -0.04 2.39 0.86 1ni7A12 GLN 124 HE21 -2.95 -0.03 -0.06 -0.04 6.97 3.89 1ni7A12 GLN 124 HE22 -0.82 -0.00 -0.00 -0.04 7.69 6.83 1ni7A12 LEU 125 H 0.13 -0.00 -0.26 -0.55 8.37 7.70 1ni7A12 LEU 125 HA 0.08 -0.02 0.35 -0.75 4.35 4.00 1ni7A12 LEU 125 HB2 0.08 0.10 0.13 -0.04 1.64 1.91 1ni7A12 LEU 125 HB3 0.05 -0.20 0.16 -0.04 1.64 1.60 1ni7A12 LEU 125 HG 0.21 0.12 0.01 -0.04 1.64 1.93 1ni7A12 LEU 125 HD13 0.19 -0.01 -0.12 -0.04 0.93 0.94 1ni7A12 LEU 125 HD23 0.14 -0.02 -0.03 -0.04 0.89 0.93 1ni7A12 SER 126 H 0.03 0.08 0.21 -0.55 8.46 8.23 1ni7A12 SER 126 HA 0.01 0.25 0.44 -0.75 4.49 4.45 1ni7A12 SER 126 HB2 0.02 0.01 -0.19 -0.04 3.95 3.74 1ni7A12 SER 126 HB3 0.01 -0.18 0.06 -0.04 3.93 3.78 1ni7A12 ALA 127 H -0.00 0.26 0.13 -0.55 8.40 8.24 1ni7A12 ALA 127 HA -0.02 0.08 0.36 -0.75 4.34 4.01 1ni7A12 ALA 127 HB3 -0.01 0.05 0.10 -0.04 1.41 1.51 1ni7A12 SER 128 H -0.00 0.11 -0.14 -0.55 8.46 7.89 1ni7A12 SER 128 HA -0.01 0.10 0.32 -0.75 4.49 4.14 1ni7A12 SER 128 HB2 0.00 0.00 0.10 -0.04 3.95 4.01 1ni7A12 SER 128 HB3 0.01 -0.05 0.08 -0.04 3.93 3.92 1ni7A12 ARG 129 H 0.01 0.05 -0.08 -0.55 8.46 7.88 1ni7A12 ARG 129 HA 0.00 0.15 0.43 -0.75 4.34 4.17 1ni7A12 ARG 129 HB2 0.02 -0.17 0.19 -0.04 1.90 1.91 1ni7A12 ARG 129 HB3 0.03 -0.01 0.06 -0.04 1.80 1.84 1ni7A12 ARG 129 HG2 0.06 0.01 0.05 -0.04 1.67 1.75 1ni7A12 ARG 129 HG3 0.03 0.06 0.10 -0.04 1.67 1.82 1ni7A12 ARG 129 HD2 0.03 -0.02 0.03 -0.04 3.22 3.22 1ni7A12 ARG 129 HD3 0.04 -0.19 0.09 -0.04 3.22 3.12 1ni7A12 SER 130 H -0.02 1.01 -0.07 -0.55 8.46 8.84 1ni7A12 SER 130 HA -0.08 -0.09 0.38 -0.75 4.49 3.95 1ni7A12 SER 130 HB2 -0.06 -0.07 0.02 -0.04 3.95 3.80 1ni7A12 SER 130 HB3 -0.03 0.07 -0.10 -0.04 3.93 3.82 1ni7A12 GLN 131 H -0.03 0.80 -0.10 -0.55 8.47 8.59 1ni7A12 GLN 131 HA -0.04 -0.06 0.39 -0.75 4.36 3.90 1ni7A12 GLN 131 HB2 -0.02 -0.00 0.16 -0.04 2.15 2.25 1ni7A12 GLN 131 HB3 -0.02 0.14 0.11 -0.04 2.02 2.20 1ni7A12 GLN 131 HG2 -0.03 -0.06 0.15 -0.04 2.40 2.43 1ni7A12 GLN 131 HG3 -0.02 -0.04 0.07 -0.04 2.39 2.36 1ni7A12 GLN 131 HE21 -0.02 -0.02 0.01 -0.04 6.97 6.89 1ni7A12 GLN 131 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.62 1ni7A12 GLY 132 H -0.04 0.68 -0.34 -0.55 8.43 8.19 1ni7A12 GLY 132 HA2 -0.04 0.07 0.73 -0.51 4.01 4.26 1ni7A12 GLY 132 HA3 -0.03 0.03 0.49 -0.51 4.01 3.99 1ni7A12 LEU 133 H -0.08 0.40 0.12 -0.55 8.37 8.25 1ni7A12 LEU 133 HA -0.15 0.04 0.45 -0.75 4.35 3.94 1ni7A12 LEU 133 HB2 -0.17 0.09 0.25 -0.04 1.64 1.76 1ni7A12 LEU 133 HB3 -0.28 -0.04 -0.00 -0.04 1.64 1.28 1ni7A12 LEU 133 HG -0.37 0.01 -0.00 -0.04 1.64 1.23 1ni7A12 LEU 133 HD13 -0.11 0.03 -0.13 -0.04 0.93 0.68 1ni7A12 LEU 133 HD23 -1.13 -0.01 -0.03 -0.04 0.89 -0.32 1ni7A12 ASN 134 H -0.08 0.63 -0.06 -0.55 8.53 8.47 1ni7A12 ASN 134 HA -0.08 0.03 0.49 -0.75 4.76 4.45 1ni7A12 ASN 134 HB2 -0.05 -0.01 0.04 -0.04 2.88 2.82 1ni7A12 ASN 134 HB3 -0.06 0.01 0.06 -0.04 2.79 2.76 1ni7A12 ASN 134 HD21 -0.03 -0.12 -0.57 -0.04 7.03 6.26 1ni7A12 ASN 134 HD22 -0.03 0.05 -0.09 -0.04 7.74 7.62 1ni7A12 ALA 135 H -0.05 0.29 -0.37 -0.55 8.40 7.72 1ni7A12 ALA 135 HA -0.03 0.04 0.40 -0.75 4.34 4.00 1ni7A12 ALA 135 HB3 -0.03 0.05 0.17 -0.04 1.41 1.55 1ni7A12 LEU 136 H -0.05 0.51 -0.32 -0.55 8.37 7.96 1ni7A12 LEU 136 HA -0.01 0.08 0.46 -0.75 4.35 4.12 1ni7A12 LEU 136 HB2 -0.05 0.11 0.14 -0.04 1.64 1.81 1ni7A12 LEU 136 HB3 -0.02 -0.03 -0.06 -0.04 1.64 1.49 1ni7A12 LEU 136 HG -0.02 -0.03 -0.08 -0.04 1.64 1.47 1ni7A12 LEU 136 HD13 0.00 -0.02 -0.12 -0.04 0.93 0.75 1ni7A12 LEU 136 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.78 1ni7A12 SER 137 H -0.07 0.48 -0.15 -0.55 8.46 8.18 1ni7A12 SER 137 HA -0.08 0.06 0.44 -0.75 4.49 4.15 1ni7A12 SER 137 HB2 -0.09 0.22 0.20 -0.04 3.95 4.23 1ni7A12 SER 137 HB3 -0.06 0.01 0.14 -0.04 3.93 3.97 1ni7A12 GLU 138 H -0.04 1.00 0.04 -0.55 8.60 9.06 1ni7A12 GLU 138 HA -0.02 -0.04 0.35 -0.75 4.29 3.82 1ni7A12 GLU 138 HB2 -0.01 -0.06 0.06 -0.04 2.09 2.03 1ni7A12 GLU 138 HB3 -0.03 0.09 0.12 -0.04 1.99 2.14 1ni7A12 GLU 138 HG2 -0.02 0.09 0.18 -0.04 2.34 2.54 1ni7A12 GLU 138 HG3 -0.01 0.01 -0.34 -0.04 2.34 1.96 1ni7A12 ALA 139 H -0.02 0.27 -0.85 -0.55 8.40 7.26 1ni7A12 ALA 139 HA 0.03 0.01 0.35 -0.75 4.34 3.98 1ni7A12 ALA 139 HB3 0.03 0.08 0.09 -0.04 1.41 1.56 1ni7A12 ILE 140 H -0.04 0.48 -0.15 -0.55 8.25 7.99 1ni7A12 ILE 140 HA -0.13 0.05 0.53 -0.75 4.18 3.88 1ni7A12 ILE 140 HB -0.09 0.10 0.10 -0.04 1.89 1.96 1ni7A12 ILE 140 HG12 -0.03 -0.04 -0.05 -0.04 1.49 1.33 1ni7A12 ILE 140 HG13 -0.07 0.20 0.11 -0.04 1.21 1.41 1ni7A12 ILE 140 HG23 0.02 -0.02 -0.03 -0.04 0.93 0.86 1ni7A12 ILE 140 HD13 -0.43 -0.01 -0.04 -0.04 0.88 0.35 1ni7A12 ILE 141 H -0.02 0.49 -0.09 -0.55 8.25 8.08 1ni7A12 ILE 141 HA -0.00 0.01 0.36 -0.75 4.18 3.79 1ni7A12 ILE 141 HB -0.01 0.06 0.15 -0.04 1.89 2.05 1ni7A12 ILE 141 HG12 -0.03 0.23 -0.13 -0.04 1.49 1.51 1ni7A12 ILE 141 HG13 -0.03 -0.06 -0.14 -0.04 1.21 0.94 1ni7A12 ILE 141 HG23 -0.00 -0.01 -0.06 -0.04 0.93 0.81 1ni7A12 ILE 141 HD13 -0.02 0.00 -0.10 -0.04 0.88 0.72 1ni7A12 ALA 142 H 0.01 0.91 -0.11 -0.55 8.40 8.67 1ni7A12 ALA 142 HA 0.02 0.01 0.37 -0.75 4.34 3.99 1ni7A12 ALA 142 HB3 0.03 0.05 0.06 -0.04 1.41 1.52 1ni7A12 ALA 143 H 0.05 0.32 -0.39 -0.55 8.40 7.84 1ni7A12 ALA 143 HA 0.11 0.06 0.47 -0.75 4.34 4.22 1ni7A12 ALA 143 HB3 0.21 0.06 0.14 -0.04 1.41 1.77 1ni7A12 THR 144 H 0.04 0.99 0.11 -0.55 8.28 8.87 1ni7A12 THR 144 HA 0.05 -0.09 0.41 -0.75 4.39 4.00 1ni7A12 THR 144 HB 0.03 -0.07 -0.09 -0.04 4.32 4.15 1ni7A12 THR 144 HG23 0.05 0.06 0.05 -0.04 1.22 1.34 1ni7A12 LYS 145 H 0.03 0.54 -0.53 -0.55 8.42 7.91 1ni7A12 LYS 145 HA 0.02 -0.03 0.35 -0.75 4.32 3.90 1ni7A12 LYS 145 HB2 0.02 0.18 0.15 -0.04 1.87 2.18 1ni7A12 LYS 145 HB3 0.02 0.01 -0.02 -0.04 1.79 1.76 1ni7A12 LYS 145 HG2 0.01 -0.05 0.05 -0.04 1.46 1.44 1ni7A12 LYS 145 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.41 1ni7A12 LYS 145 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 1ni7A12 LYS 145 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 1ni7A12 LYS 145 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 1ni7A12 LYS 145 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.90 1ni7A12 GLN 146 H 0.04 0.53 -0.27 -0.55 8.47 8.23 1ni7A12 GLN 146 HA 0.03 0.04 0.53 -0.75 4.36 4.19 1ni7A12 GLN 146 HB2 0.05 0.15 0.26 -0.04 2.15 2.57 1ni7A12 GLN 146 HB3 0.04 -0.05 -0.01 -0.04 2.02 1.96 1ni7A12 GLN 146 HG2 0.03 -0.02 0.03 -0.04 2.40 2.40 1ni7A12 GLN 146 HG3 0.03 -0.02 0.04 -0.04 2.39 2.40 1ni7A12 GLN 146 HE21 0.02 -0.00 0.01 -0.04 6.97 6.96 1ni7A12 GLN 146 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 1ni7A12 VAL 147 H 0.05 0.34 -0.03 -0.55 8.24 8.05 1ni7A12 VAL 147 HA 0.03 0.07 0.43 -0.75 4.13 3.91 1ni7A12 VAL 147 HB 0.05 -0.04 0.20 -0.04 2.12 2.29 1ni7A12 VAL 147 HG13 0.04 -0.02 -0.02 -0.04 0.97 0.92 1ni7A12 VAL 147 HG23 0.07 0.01 -0.01 -0.04 0.95 0.98 1ni7A12 LEU 148 H 0.03 0.94 0.08 -0.55 8.37 8.88 1ni7A12 LEU 148 HA 0.02 -0.08 0.33 -0.75 4.35 3.88 1ni7A12 LEU 148 HB2 0.02 0.21 0.09 -0.04 1.64 1.92 1ni7A12 LEU 148 HB3 0.02 0.02 -0.07 -0.04 1.64 1.56 1ni7A12 LEU 148 HG 0.02 -0.14 -0.02 -0.04 1.64 1.46 1ni7A12 LEU 148 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.83 1ni7A12 LEU 148 HD23 0.02 -0.00 0.03 -0.04 0.89 0.89 1ni7A12 GLU 149 H 0.02 0.31 -0.59 -0.55 8.60 7.80 1ni7A12 GLU 149 HA 0.01 0.00 0.24 -0.75 4.29 3.79 1ni7A12 GLU 149 HB2 0.02 0.25 0.14 -0.04 2.09 2.45 1ni7A12 GLU 149 HB3 0.01 0.03 0.10 -0.04 1.99 2.09 1ni7A12 GLU 149 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 1ni7A12 GLU 149 HG3 0.01 -0.04 0.03 -0.04 2.34 2.30