============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 4 0.840 9.510 -3.963 -5.629 -99.200 -91.000 TYR 6 0.840 18.530 -6.233 -0.373 -99.200 -91.000 HIS 8 0.900 21.221 -6.380 6.603 -99.200 -91.000 TYR 11 0.840 20.645 3.900 4.068 -99.200 -91.000 PHE 19 1.000 5.144 3.620 3.309 -99.200 -91.000 HIS 29 0.900 6.118 -6.680 -2.650 -99.200 -91.000 TYR 58 0.840 8.507 -0.071 -9.665 -99.200 -91.000 HIS 67 0.900 13.022 14.227 3.594 -99.200 -91.000 TYR 68 0.840 5.462 10.928 -2.645 -99.200 -91.000 TRP 89 1.040 24.934 9.489 20.621 -99.200 -91.000 TRP6 89 1.020 23.693 7.673 19.658 -99.200 -91.000 TYR 96 0.840 31.858 4.017 18.410 -99.200 -91.000 PHE 105 1.000 23.607 -5.367 9.046 -99.200 -91.000 PHE 110 1.000 18.991 -9.863 9.372 -99.200 -91.000 PHE 113 1.000 22.537 -10.943 3.815 -99.200 -91.000 TYR 121 0.840 26.709 -9.667 -4.342 -99.200 -91.000 PHE 122 1.000 26.032 -8.250 3.420 -99.200 -91.000 PHE 133 1.000 33.939 -6.440 8.493 -99.200 -91.000 HIS 139 0.900 41.141 -6.330 18.187 -99.200 -91.000 PHE 176 1.000 12.779 1.362 16.142 -99.200 -91.000 TRP 190 1.040 20.987 -2.913 23.317 -99.200 -91.000 TRP6 190 1.020 20.824 -5.303 23.446 -99.200 -91.000 TYR 197 0.840 13.834 6.517 20.956 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g7oA12 MET 1 HA -0.04 -0.08 0.13 -0.75 4.52 3.76 1g7oA12 MET 1 HB2 -0.06 -0.04 0.08 -0.04 2.15 2.09 1g7oA12 MET 1 HB3 -0.06 0.11 0.15 -0.04 2.03 2.19 1g7oA12 MET 1 HG2 0.00 -0.04 0.06 -0.04 2.63 2.62 1g7oA12 MET 1 HG3 0.04 0.08 0.04 -0.04 2.56 2.68 1g7oA12 MET 1 HE3 0.27 0.03 -0.00 -0.04 2.10 2.36 1g7oA12 LYS 2 H -0.10 0.66 0.16 -0.55 8.42 8.58 1g7oA12 LYS 2 HA -0.34 0.12 0.98 -0.75 4.32 4.32 1g7oA12 LYS 2 HB2 -0.02 -0.10 0.08 -0.04 1.87 1.79 1g7oA12 LYS 2 HB3 -0.78 0.06 0.02 -0.04 1.79 1.05 1g7oA12 LYS 2 HG2 -0.13 0.01 -0.25 -0.04 1.46 1.06 1g7oA12 LYS 2 HG3 -0.05 0.17 -0.00 -0.04 1.46 1.53 1g7oA12 LYS 2 HD2 0.17 -0.05 -0.03 -0.04 1.69 1.74 1g7oA12 LYS 2 HD3 0.12 -0.02 -0.05 -0.04 1.68 1.69 1g7oA12 LYS 2 HE2 0.09 -0.05 -0.03 -0.04 2.99 2.95 1g7oA12 LYS 2 HE3 0.02 0.00 -0.06 -0.04 2.99 2.92 1g7oA12 LEU 3 H -0.35 0.64 0.10 -0.55 8.37 8.21 1g7oA12 LEU 3 HA -0.02 0.16 0.75 -0.75 4.35 4.49 1g7oA12 LEU 3 HB2 -0.20 -0.00 0.00 -0.04 1.64 1.40 1g7oA12 LEU 3 HB3 -0.08 -0.07 -0.16 -0.04 1.64 1.29 1g7oA12 LEU 3 HG -0.39 0.04 -0.27 -0.04 1.64 0.98 1g7oA12 LEU 3 HD13 -0.09 0.01 -0.21 -0.04 0.93 0.60 1g7oA12 LEU 3 HD23 0.07 -0.01 -0.21 -0.04 0.89 0.70 1g7oA12 TYR 4 H 0.29 0.79 0.34 -0.55 8.29 9.16 1g7oA12 TYR 4 HA 0.03 0.17 0.84 -0.75 4.56 4.85 1g7oA12 TYR 4 HB2 -0.01 0.01 0.30 -0.04 3.06 3.32 1g7oA12 TYR 4 HB3 -0.02 -0.04 0.09 -0.04 2.98 2.97 1g7oA12 TYR 4 HD2 0.04 0.07 -0.00 -0.04 7.15 7.22 1g7oA12 TYR 4 HE2 0.11 -0.00 -0.05 -0.04 6.85 6.88 1g7oA12 ILE 5 H -0.02 0.81 0.44 -0.55 8.25 8.93 1g7oA12 ILE 5 HA -0.19 0.03 0.68 -0.75 4.18 3.95 1g7oA12 ILE 5 HB -0.08 -0.02 -0.03 -0.04 1.89 1.71 1g7oA12 ILE 5 HG12 -0.05 0.04 -0.17 -0.04 1.49 1.26 1g7oA12 ILE 5 HG13 -0.05 0.24 -0.09 -0.04 1.21 1.27 1g7oA12 ILE 5 HG23 -0.04 -0.02 -0.33 -0.04 0.93 0.51 1g7oA12 ILE 5 HD13 -0.04 -0.03 -0.38 -0.04 0.88 0.39 1g7oA12 TYR 6 H -0.15 0.30 0.12 -0.55 8.29 8.02 1g7oA12 TYR 6 HA -0.25 0.14 0.65 -0.75 4.56 4.35 1g7oA12 TYR 6 HB2 -0.40 -0.02 0.09 -0.04 3.06 2.69 1g7oA12 TYR 6 HB3 -0.62 -0.04 0.01 -0.04 2.98 2.29 1g7oA12 TYR 6 HD2 -0.20 0.11 -0.05 -0.04 7.15 6.97 1g7oA12 TYR 6 HE2 -0.01 -0.02 -0.35 -0.04 6.85 6.42 1g7oA12 ASP 7 H -0.16 0.12 0.09 -0.55 8.40 7.90 1g7oA12 ASP 7 HA -0.09 0.12 0.24 -0.75 4.63 4.14 1g7oA12 ASP 7 HB2 0.00 0.01 0.10 -0.04 2.71 2.79 1g7oA12 ASP 7 HB3 -0.01 -0.07 0.12 -0.04 2.70 2.69 1g7oA12 HIS 8 H -0.76 0.01 -0.17 -0.55 8.41 6.95 1g7oA12 HIS 8 HA -0.41 0.18 0.27 -0.75 4.63 3.91 1g7oA12 HIS 8 HB2 -0.89 0.08 0.09 -0.04 3.26 2.50 1g7oA12 HIS 8 HB3 -2.36 -0.02 0.05 -0.04 3.20 0.82 1g7oA12 HIS 8 HD2 -1.18 -0.03 -0.02 -0.04 6.97 5.69 1g7oA12 HIS 8 HE1 -0.59 0.00 -0.11 -0.04 7.75 7.01 1g7oA12 CYS 9 H -0.43 0.31 -0.64 -0.55 8.50 7.20 1g7oA12 CYS 9 HA -0.26 0.15 0.51 -0.75 4.58 4.22 1g7oA12 CYS 9 HB2 -0.23 0.01 0.09 -0.04 2.97 2.80 1g7oA12 CYS 9 HB3 -0.17 0.04 0.19 -0.04 2.97 2.99 1g7oA12 PRO 10 HA -0.12 0.15 0.35 -0.51 4.44 4.30 1g7oA12 PRO 10 HB2 -0.72 -0.05 0.09 -0.04 2.28 1.56 1g7oA12 PRO 10 HB3 -0.18 0.07 0.05 -0.04 2.02 1.92 1g7oA12 PRO 10 HG2 -0.14 0.03 0.10 -0.04 2.03 1.98 1g7oA12 PRO 10 HG3 0.01 0.12 0.10 -0.04 2.03 2.22 1g7oA12 PRO 10 HD2 -0.24 0.02 0.26 -0.04 3.68 3.69 1g7oA12 PRO 10 HD3 0.02 0.37 0.35 -0.04 3.65 4.35 1g7oA12 TYR 11 H -0.58 0.16 -0.18 -0.55 8.29 7.14 1g7oA12 TYR 11 HA 0.00 0.04 0.42 -0.75 4.56 4.27 1g7oA12 TYR 11 HB2 -0.03 0.16 0.20 -0.04 3.06 3.35 1g7oA12 TYR 11 HB3 -0.02 -0.12 0.16 -0.04 2.98 2.96 1g7oA12 TYR 11 HD2 0.01 0.03 0.04 -0.04 7.15 7.19 1g7oA12 TYR 11 HE2 0.04 0.04 0.01 -0.04 6.85 6.90 1g7oA12 CYS 12 H -0.03 0.19 -0.26 -0.55 8.50 7.85 1g7oA12 CYS 12 HA 0.01 -0.02 0.48 -0.75 4.58 4.29 1g7oA12 CYS 12 HB2 -0.09 -0.20 0.10 -0.04 2.97 2.74 1g7oA12 CYS 12 HB3 -0.11 0.27 0.18 -0.04 2.97 3.27 1g7oA12 LEU 13 H -0.05 0.52 -0.17 -0.55 8.37 8.11 1g7oA12 LEU 13 HA 0.01 0.04 0.32 -0.75 4.35 3.97 1g7oA12 LEU 13 HB2 -0.07 0.09 0.15 -0.04 1.64 1.78 1g7oA12 LEU 13 HB3 -0.08 -0.03 0.02 -0.04 1.64 1.51 1g7oA12 LEU 13 HG -0.09 0.13 -0.15 -0.04 1.64 1.49 1g7oA12 LEU 13 HD13 -0.11 -0.01 -0.06 -0.04 0.93 0.72 1g7oA12 LEU 13 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.75 1g7oA12 LYS 14 H 0.03 0.56 -0.05 -0.55 8.42 8.40 1g7oA12 LYS 14 HA 0.08 0.08 0.47 -0.75 4.32 4.19 1g7oA12 LYS 14 HB2 0.11 0.03 0.17 -0.04 1.87 2.13 1g7oA12 LYS 14 HB3 0.08 -0.09 -0.03 -0.04 1.79 1.72 1g7oA12 LYS 14 HG2 0.08 0.25 0.04 -0.04 1.46 1.78 1g7oA12 LYS 14 HG3 0.05 0.19 0.04 -0.04 1.46 1.70 1g7oA12 LYS 14 HD2 0.26 -0.13 -0.03 -0.04 1.69 1.74 1g7oA12 LYS 14 HD3 0.13 -0.05 -0.09 -0.04 1.68 1.63 1g7oA12 LYS 14 HE2 0.02 -0.06 -0.24 -0.04 2.99 2.67 1g7oA12 LYS 14 HE3 0.29 -0.06 -0.06 -0.04 2.99 3.11 1g7oA12 ALA 15 H 0.08 0.52 -0.19 -0.55 8.40 8.26 1g7oA12 ALA 15 HA 0.11 -0.02 0.35 -0.75 4.34 4.04 1g7oA12 ALA 15 HB3 0.13 0.01 0.05 -0.04 1.41 1.56 1g7oA12 ARG 16 H 0.09 0.69 -0.02 -0.55 8.46 8.67 1g7oA12 ARG 16 HA 0.16 -0.00 0.33 -0.75 4.34 4.07 1g7oA12 ARG 16 HB2 0.07 0.03 0.09 -0.04 1.90 2.05 1g7oA12 ARG 16 HB3 0.08 0.12 -0.05 -0.04 1.80 1.90 1g7oA12 ARG 16 HG2 0.01 -0.02 -0.02 -0.04 1.67 1.60 1g7oA12 ARG 16 HG3 0.03 0.02 -0.01 -0.04 1.67 1.66 1g7oA12 ARG 16 HD2 -0.01 -0.12 -0.10 -0.04 3.22 2.95 1g7oA12 ARG 16 HD3 0.01 -0.02 -0.17 -0.04 3.22 3.01 1g7oA12 MET 17 H 0.12 0.67 -0.23 -0.55 8.47 8.48 1g7oA12 MET 17 HA 0.12 0.03 0.36 -0.75 4.52 4.28 1g7oA12 MET 17 HB2 0.20 0.01 0.06 -0.04 2.15 2.38 1g7oA12 MET 17 HB3 0.11 0.10 0.20 -0.04 2.03 2.41 1g7oA12 MET 17 HG2 0.09 -0.05 -0.22 -0.04 2.63 2.42 1g7oA12 MET 17 HG3 0.12 -0.01 -0.05 -0.04 2.56 2.58 1g7oA12 MET 17 HE3 0.10 -0.02 -0.18 -0.04 2.10 1.97 1g7oA12 ILE 18 H 0.07 0.58 -0.06 -0.55 8.25 8.28 1g7oA12 ILE 18 HA -0.01 -0.05 0.40 -0.75 4.18 3.77 1g7oA12 ILE 18 HB -0.02 -0.08 0.12 -0.04 1.89 1.87 1g7oA12 ILE 18 HG12 -0.11 0.07 0.10 -0.04 1.49 1.51 1g7oA12 ILE 18 HG13 -0.22 0.03 -0.18 -0.04 1.21 0.80 1g7oA12 ILE 18 HG23 -0.15 0.03 0.03 -0.04 0.93 0.79 1g7oA12 ILE 18 HD13 -0.03 -0.03 0.03 -0.04 0.88 0.80 1g7oA12 PHE 19 H 0.12 0.55 -0.13 -0.55 8.34 8.33 1g7oA12 PHE 19 HA 0.02 -0.05 0.35 -0.75 4.62 4.18 1g7oA12 PHE 19 HB2 0.01 0.07 0.10 -0.04 3.15 3.30 1g7oA12 PHE 19 HB3 0.00 0.16 -0.03 -0.04 3.06 3.16 1g7oA12 PHE 19 HD2 0.01 0.18 -0.14 -0.04 7.28 7.28 1g7oA12 PHE 19 HE2 0.00 -0.04 -0.11 -0.04 7.38 7.20 1g7oA12 PHE 19 HZ 0.00 -0.06 -0.12 -0.04 7.32 7.11 1g7oA12 GLY 20 H 0.14 0.65 -0.13 -0.55 8.43 8.54 1g7oA12 GLY 20 HA2 0.07 -0.01 0.39 -0.51 4.01 3.95 1g7oA12 GLY 20 HA3 0.06 0.11 0.40 -0.51 4.01 4.07 1g7oA12 LEU 21 H 0.03 0.64 0.01 -0.55 8.37 8.50 1g7oA12 LEU 21 HA -0.02 0.06 0.39 -0.75 4.35 4.03 1g7oA12 LEU 21 HB2 -0.00 0.01 0.10 -0.04 1.64 1.70 1g7oA12 LEU 21 HB3 -0.02 -0.09 -0.03 -0.04 1.64 1.46 1g7oA12 LEU 21 HG 0.00 0.18 0.00 -0.04 1.64 1.78 1g7oA12 LEU 21 HD13 -0.01 -0.06 -0.08 -0.04 0.93 0.74 1g7oA12 LEU 21 HD23 -0.07 0.00 -0.13 -0.04 0.89 0.65 1g7oA12 LYS 22 H -0.02 0.61 -0.02 -0.55 8.42 8.44 1g7oA12 LYS 22 HA -0.02 -0.03 0.49 -0.75 4.32 4.01 1g7oA12 LYS 22 HB2 -0.06 0.08 0.05 -0.04 1.87 1.90 1g7oA12 LYS 22 HB3 -0.04 -0.05 -0.02 -0.04 1.79 1.63 1g7oA12 LYS 22 HG2 -0.06 0.00 0.07 -0.04 1.46 1.44 1g7oA12 LYS 22 HG3 -0.13 -0.10 -0.15 -0.04 1.46 1.04 1g7oA12 LYS 22 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.63 1g7oA12 LYS 22 HD3 -0.04 -0.14 0.01 -0.04 1.68 1.47 1g7oA12 LYS 22 HE2 -0.07 0.12 -0.14 -0.04 2.99 2.85 1g7oA12 LYS 22 HE3 -0.04 -0.00 0.01 -0.04 2.99 2.91 1g7oA12 ASN 23 H 0.03 0.30 -0.47 -0.55 8.53 7.84 1g7oA12 ASN 23 HA 0.05 0.12 0.32 -0.75 4.76 4.49 1g7oA12 ASN 23 HB2 0.01 0.09 -0.32 -0.04 2.88 2.61 1g7oA12 ASN 23 HB3 0.01 -0.07 0.24 -0.04 2.79 2.93 1g7oA12 ASN 23 HD21 0.01 0.68 0.20 -0.04 7.03 7.88 1g7oA12 ASN 23 HD22 0.00 -0.15 0.05 -0.04 7.74 7.61 1g7oA12 ILE 24 H 0.12 0.58 0.11 -0.55 8.25 8.51 1g7oA12 ILE 24 HA 0.08 0.11 0.66 -0.75 4.18 4.29 1g7oA12 ILE 24 HB 0.23 -0.06 0.10 -0.04 1.89 2.12 1g7oA12 ILE 24 HG12 0.05 -0.00 -0.08 -0.04 1.49 1.41 1g7oA12 ILE 24 HG13 0.03 0.05 -0.42 -0.04 1.21 0.83 1g7oA12 ILE 24 HG23 0.25 0.02 -0.07 -0.04 0.93 1.08 1g7oA12 ILE 24 HD13 -0.06 -0.03 -0.06 -0.04 0.88 0.70 1g7oA12 PRO 25 HA 0.01 0.04 0.41 -0.51 4.44 4.39 1g7oA12 PRO 25 HB2 0.01 -0.01 0.01 -0.04 2.28 2.25 1g7oA12 PRO 25 HB3 -0.00 -0.02 0.05 -0.04 2.02 2.01 1g7oA12 PRO 25 HG2 0.02 -0.01 0.08 -0.04 2.03 2.07 1g7oA12 PRO 25 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 1g7oA12 PRO 25 HD2 0.05 0.04 0.23 -0.04 3.68 3.96 1g7oA12 PRO 25 HD3 0.04 0.34 0.23 -0.04 3.65 4.23 1g7oA12 VAL 26 H -0.08 0.19 0.17 -0.55 8.24 7.98 1g7oA12 VAL 26 HA -0.29 0.28 0.78 -0.75 4.13 4.15 1g7oA12 VAL 26 HB -0.79 0.18 -0.31 -0.04 2.12 1.16 1g7oA12 VAL 26 HG13 -0.17 -0.02 -0.03 -0.04 0.97 0.71 1g7oA12 VAL 26 HG23 -0.90 -0.03 -0.23 -0.04 0.95 -0.25 1g7oA12 GLU 27 H -0.26 0.82 0.31 -0.55 8.60 8.93 1g7oA12 GLU 27 HA -0.12 0.09 0.73 -0.75 4.29 4.24 1g7oA12 GLU 27 HB2 -0.31 -0.06 0.14 -0.04 2.09 1.83 1g7oA12 GLU 27 HB3 -0.10 0.01 0.02 -0.04 1.99 1.88 1g7oA12 GLU 27 HG2 -0.05 -0.01 -0.07 -0.04 2.34 2.17 1g7oA12 GLU 27 HG3 -0.10 0.09 -0.07 -0.04 2.34 2.21 1g7oA12 LEU 28 H -0.11 0.28 0.16 -0.55 8.37 8.15 1g7oA12 LEU 28 HA -0.15 0.05 0.54 -0.75 4.35 4.04 1g7oA12 LEU 28 HB2 -0.04 0.00 0.15 -0.04 1.64 1.72 1g7oA12 LEU 28 HB3 -0.03 -0.06 -0.06 -0.04 1.64 1.44 1g7oA12 LEU 28 HG -0.03 0.02 0.02 -0.04 1.64 1.60 1g7oA12 LEU 28 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.77 1g7oA12 LEU 28 HD23 -0.10 0.02 -0.03 -0.04 0.89 0.74 1g7oA12 HIS 29 H -0.10 0.72 0.32 -0.55 8.41 8.81 1g7oA12 HIS 29 HA -0.15 0.08 0.67 -0.75 4.63 4.47 1g7oA12 HIS 29 HB2 -0.53 0.01 0.03 -0.04 3.26 2.74 1g7oA12 HIS 29 HB3 -0.39 -0.06 -0.02 -0.04 3.20 2.69 1g7oA12 HIS 29 HD2 -1.04 -0.04 -0.11 -0.04 6.97 5.74 1g7oA12 HIS 29 HE1 -0.10 -0.02 -0.10 -0.04 7.75 7.48 1g7oA12 VAL 30 H -0.02 0.20 0.01 -0.55 8.24 7.89 1g7oA12 VAL 30 HA 0.01 0.21 0.71 -0.75 4.13 4.31 1g7oA12 VAL 30 HB -0.01 0.01 0.16 -0.04 2.12 2.24 1g7oA12 VAL 30 HG13 -0.02 -0.02 -0.02 -0.04 0.97 0.87 1g7oA12 VAL 30 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.83 1g7oA12 LEU 31 H 0.09 0.59 0.33 -0.55 8.37 8.84 1g7oA12 LEU 31 HA 0.07 0.07 0.54 -0.75 4.35 4.27 1g7oA12 LEU 31 HB2 0.17 0.06 0.02 -0.04 1.64 1.85 1g7oA12 LEU 31 HB3 0.22 -0.01 0.12 -0.04 1.64 1.92 1g7oA12 LEU 31 HG 0.21 0.02 -0.00 -0.04 1.64 1.82 1g7oA12 LEU 31 HD13 0.11 -0.01 -0.02 -0.04 0.93 0.97 1g7oA12 LEU 31 HD23 0.01 -0.03 -0.11 -0.04 0.89 0.72 1g7oA12 LEU 32 H 0.11 0.09 0.20 -0.55 8.37 8.22 1g7oA12 LEU 32 HA -0.11 0.23 0.83 -0.75 4.35 4.54 1g7oA12 LEU 32 HB2 0.06 -0.07 0.14 -0.04 1.64 1.72 1g7oA12 LEU 32 HB3 0.03 -0.11 0.14 -0.04 1.64 1.66 1g7oA12 LEU 32 HG 0.02 0.04 0.06 -0.04 1.64 1.72 1g7oA12 LEU 32 HD13 0.03 -0.01 0.04 -0.04 0.93 0.95 1g7oA12 LEU 32 HD23 -0.01 0.02 0.03 -0.04 0.89 0.89 1g7oA12 ASN 33 H -0.27 0.78 0.34 -0.55 8.53 8.84 1g7oA12 ASN 33 HA -0.39 0.09 0.39 -0.75 4.76 4.10 1g7oA12 ASN 33 HB2 -0.26 -0.01 0.04 -0.04 2.88 2.60 1g7oA12 ASN 33 HB3 0.18 0.01 0.14 -0.04 2.79 3.08 1g7oA12 ASN 33 HD21 0.27 0.48 0.13 -0.04 7.03 7.87 1g7oA12 ASN 33 HD22 -0.35 -0.05 -0.10 -0.04 7.74 7.20 1g7oA12 ASP 34 H 0.13 0.02 -0.14 -0.55 8.40 7.86 1g7oA12 ASP 34 HA 0.24 0.15 0.43 -0.75 4.63 4.68 1g7oA12 ASP 34 HB2 0.03 0.04 0.03 -0.04 2.71 2.77 1g7oA12 ASP 34 HB3 0.13 -0.01 -0.09 -0.04 2.70 2.69 1g7oA12 ASP 35 H 0.14 0.37 -0.61 -0.55 8.40 7.75 1g7oA12 ASP 35 HA 0.08 -0.01 0.50 -0.75 4.63 4.43 1g7oA12 ASP 35 HB2 0.09 -0.06 0.12 -0.04 2.71 2.82 1g7oA12 ASP 35 HB3 0.17 0.19 0.24 -0.04 2.70 3.25 1g7oA12 ALA 36 H 0.09 0.56 0.22 -0.55 8.40 8.73 1g7oA12 ALA 36 HA 0.11 0.16 0.69 -0.75 4.34 4.55 1g7oA12 ALA 36 HB3 0.10 0.02 0.05 -0.04 1.41 1.54 1g7oA12 GLU 37 H 0.03 0.10 0.10 -0.55 8.60 8.28 1g7oA12 GLU 37 HA 0.00 0.09 0.32 -0.75 4.29 3.94 1g7oA12 GLU 37 HB2 -0.00 0.07 0.03 -0.04 2.09 2.14 1g7oA12 GLU 37 HB3 0.00 0.04 0.12 -0.04 1.99 2.12 1g7oA12 GLU 37 HG2 0.03 -0.08 0.12 -0.04 2.34 2.36 1g7oA12 GLU 37 HG3 0.01 0.01 0.03 -0.04 2.34 2.34 1g7oA12 THR 38 H 0.02 0.05 -0.21 -0.55 8.28 7.58 1g7oA12 THR 38 HA -0.06 0.06 0.24 -0.75 4.39 3.88 1g7oA12 THR 38 HB 0.03 0.07 0.03 -0.04 4.32 4.41 1g7oA12 THR 38 HG23 -0.06 0.02 -0.03 -0.04 1.22 1.10 1g7oA12 PRO 39 HA -0.12 0.03 0.46 -0.51 4.44 4.30 1g7oA12 PRO 39 HB2 -0.00 0.04 0.12 -0.04 2.28 2.39 1g7oA12 PRO 39 HB3 -0.05 0.15 0.24 -0.04 2.02 2.32 1g7oA12 PRO 39 HG2 0.03 0.14 0.07 -0.04 2.03 2.23 1g7oA12 PRO 39 HG3 -0.04 -0.00 0.03 -0.04 2.03 1.98 1g7oA12 PRO 39 HD2 0.03 -0.01 -0.48 -0.04 3.68 3.18 1g7oA12 PRO 39 HD3 0.03 0.01 0.01 -0.04 3.65 3.66 1g7oA12 THR 40 H -0.02 0.58 -0.31 -0.55 8.28 7.98 1g7oA12 THR 40 HA -0.03 -0.20 0.29 -0.75 4.39 3.70 1g7oA12 THR 40 HB -0.02 0.09 0.09 -0.04 4.32 4.44 1g7oA12 THR 40 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.02 1g7oA12 ARG 41 H -0.06 0.67 0.01 -0.55 8.46 8.52 1g7oA12 ARG 41 HA -0.06 -0.02 0.37 -0.75 4.34 3.88 1g7oA12 ARG 41 HB2 -0.11 0.08 0.16 -0.04 1.90 1.98 1g7oA12 ARG 41 HB3 -0.09 -0.02 -0.00 -0.04 1.80 1.64 1g7oA12 ARG 41 HG2 -0.04 -0.03 0.02 -0.04 1.67 1.58 1g7oA12 ARG 41 HG3 -0.04 0.10 0.02 -0.04 1.67 1.71 1g7oA12 ARG 41 HD2 -0.05 -0.06 -0.13 -0.04 3.22 2.95 1g7oA12 ARG 41 HD3 -0.04 0.01 -0.04 -0.04 3.22 3.11 1g7oA12 MET 42 H -0.17 0.53 -0.15 -0.55 8.47 8.12 1g7oA12 MET 42 HA -0.24 0.06 0.48 -0.75 4.52 4.06 1g7oA12 MET 42 HB2 -0.34 0.01 0.11 -0.04 2.15 1.88 1g7oA12 MET 42 HB3 -0.58 -0.03 -0.00 -0.04 2.03 1.38 1g7oA12 MET 42 HG2 -0.65 -0.01 -0.04 -0.04 2.63 1.90 1g7oA12 MET 42 HG3 -0.38 0.12 0.02 -0.04 2.56 2.28 1g7oA12 MET 42 HE3 -0.75 -0.01 -0.11 -0.04 2.10 1.19 1g7oA12 VAL 43 H -0.11 0.62 0.15 -0.55 8.24 8.35 1g7oA12 VAL 43 HA -0.05 0.18 0.80 -0.75 4.13 4.31 1g7oA12 VAL 43 HB -0.04 -0.06 0.13 -0.04 2.12 2.10 1g7oA12 VAL 43 HG13 -0.05 0.00 -0.22 -0.04 0.97 0.65 1g7oA12 VAL 43 HG23 -0.07 -0.03 0.01 -0.04 0.95 0.82 1g7oA12 GLY 44 H -0.06 0.49 0.01 -0.55 8.43 8.33 1g7oA12 GLY 44 HA2 -0.03 0.06 0.36 -0.51 4.01 3.90 1g7oA12 GLY 44 HA3 -0.02 -0.00 0.32 -0.51 4.01 3.79 1g7oA12 GLN 45 H -0.03 0.26 -0.36 -0.55 8.47 7.79 1g7oA12 GLN 45 HA -0.00 0.03 0.53 -0.75 4.36 4.16 1g7oA12 GLN 45 HB2 -0.02 0.18 -0.21 -0.04 2.15 2.06 1g7oA12 GLN 45 HB3 -0.03 0.03 -0.26 -0.04 2.02 1.73 1g7oA12 GLN 45 HG2 -0.02 -0.03 -0.17 -0.04 2.40 2.13 1g7oA12 GLN 45 HG3 -0.01 -0.06 -0.64 -0.04 2.39 1.63 1g7oA12 GLN 45 HE21 0.02 0.38 -0.35 -0.04 6.97 6.98 1g7oA12 GLN 45 HE22 0.02 -0.04 -0.01 -0.04 7.69 7.62 1g7oA12 LYS 46 H 0.02 0.17 0.01 -0.55 8.42 8.07 1g7oA12 LYS 46 HA 0.03 0.11 0.66 -0.75 4.32 4.37 1g7oA12 LYS 46 HB2 0.07 -0.02 0.11 -0.04 1.87 1.99 1g7oA12 LYS 46 HB3 0.08 0.00 0.19 -0.04 1.79 2.02 1g7oA12 LYS 46 HG2 0.13 -0.01 0.07 -0.04 1.46 1.61 1g7oA12 LYS 46 HG3 0.16 -0.01 0.02 -0.04 1.46 1.59 1g7oA12 LYS 46 HD2 0.15 -0.03 -0.10 -0.04 1.69 1.67 1g7oA12 LYS 46 HD3 0.14 0.02 -0.28 -0.04 1.68 1.52 1g7oA12 LYS 46 HE2 0.28 -0.02 -0.05 -0.04 2.99 3.15 1g7oA12 LYS 46 HE3 0.32 -0.06 -0.09 -0.04 2.99 3.11 1g7oA12 GLN 47 H -0.02 0.52 0.09 -0.55 8.47 8.52 1g7oA12 GLN 47 HA 0.00 0.05 0.20 -0.75 4.36 3.86 1g7oA12 GLN 47 HB2 -0.03 -0.08 -0.01 -0.04 2.15 1.99 1g7oA12 GLN 47 HB3 -0.01 0.12 -0.07 -0.04 2.02 2.02 1g7oA12 GLN 47 HG2 -0.05 -0.00 -0.16 -0.04 2.40 2.15 1g7oA12 GLN 47 HG3 -0.04 0.09 -0.21 -0.04 2.39 2.19 1g7oA12 GLN 47 HE21 -0.07 0.03 -0.43 -0.04 6.97 6.47 1g7oA12 GLN 47 HE22 -0.05 0.50 -0.15 -0.04 7.69 7.94 1g7oA12 VAL 48 H -0.10 0.25 -0.00 -0.55 8.24 7.85 1g7oA12 VAL 48 HA -0.11 0.20 0.25 -0.75 4.13 3.71 1g7oA12 VAL 48 HB -0.27 0.15 0.06 -0.04 2.12 2.02 1g7oA12 VAL 48 HG13 -0.26 0.01 -0.22 -0.04 0.97 0.47 1g7oA12 VAL 48 HG23 -1.11 -0.02 -0.11 -0.04 0.95 -0.34 1g7oA12 PRO 49 HA -0.06 0.27 0.27 -0.51 4.44 4.42 1g7oA12 PRO 49 HB2 0.03 0.11 -0.21 -0.04 2.28 2.16 1g7oA12 PRO 49 HB3 0.01 0.02 -0.11 -0.04 2.02 1.90 1g7oA12 PRO 49 HG2 0.01 -0.04 -0.10 -0.04 2.03 1.85 1g7oA12 PRO 49 HG3 0.07 0.14 -0.13 -0.04 2.03 2.07 1g7oA12 PRO 49 HD2 0.04 -0.05 0.06 -0.04 3.68 3.69 1g7oA12 PRO 49 HD3 0.09 0.05 0.29 -0.04 3.65 4.03 1g7oA12 ILE 50 H 0.03 0.62 0.24 -0.55 8.25 8.59 1g7oA12 ILE 50 HA -0.01 0.26 0.63 -0.75 4.18 4.31 1g7oA12 ILE 50 HB -0.06 -0.06 0.13 -0.04 1.89 1.86 1g7oA12 ILE 50 HG12 -0.06 0.01 -0.04 -0.04 1.49 1.36 1g7oA12 ILE 50 HG13 -0.07 -0.10 -0.27 -0.04 1.21 0.73 1g7oA12 ILE 50 HG23 -0.01 0.01 -0.35 -0.04 0.93 0.53 1g7oA12 ILE 50 HD13 -0.12 0.02 0.05 -0.04 0.88 0.78 1g7oA12 LEU 51 H 0.01 0.82 0.16 -0.55 8.37 8.81 1g7oA12 LEU 51 HA 0.04 0.20 0.77 -0.75 4.35 4.60 1g7oA12 LEU 51 HB2 0.08 -0.06 -0.06 -0.04 1.64 1.56 1g7oA12 LEU 51 HB3 -0.01 0.06 0.18 -0.04 1.64 1.82 1g7oA12 LEU 51 HG -0.01 -0.03 -0.41 -0.04 1.64 1.15 1g7oA12 LEU 51 HD13 0.01 0.03 -0.34 -0.04 0.93 0.59 1g7oA12 LEU 51 HD23 0.18 -0.00 -0.07 -0.04 0.89 0.96 1g7oA12 GLN 52 H 0.06 0.83 0.24 -0.55 8.47 9.06 1g7oA12 GLN 52 HA -0.43 0.06 0.32 -0.75 4.36 3.56 1g7oA12 GLN 52 HB2 0.02 -0.03 0.04 -0.04 2.15 2.14 1g7oA12 GLN 52 HB3 0.04 -0.05 0.24 -0.04 2.02 2.21 1g7oA12 GLN 52 HG2 -0.26 0.08 -0.17 -0.04 2.40 2.01 1g7oA12 GLN 52 HG3 -1.09 -0.01 -0.18 -0.04 2.39 1.07 1g7oA12 GLN 52 HE21 -0.11 0.01 -0.00 -0.04 6.97 6.83 1g7oA12 GLN 52 HE22 0.10 -0.03 -0.01 -0.04 7.69 7.71 1g7oA12 LYS 53 H -0.19 0.81 0.09 -0.55 8.42 8.58 1g7oA12 LYS 53 HA -0.04 0.09 0.50 -0.75 4.32 4.11 1g7oA12 LYS 53 HB2 -0.15 -0.01 0.07 -0.04 1.87 1.74 1g7oA12 LYS 53 HB3 -0.07 -0.06 0.06 -0.04 1.79 1.68 1g7oA12 LYS 53 HG2 -0.13 -0.03 -0.02 -0.04 1.46 1.24 1g7oA12 LYS 53 HG3 -0.19 0.22 0.08 -0.04 1.46 1.53 1g7oA12 LYS 53 HD2 -0.86 -0.03 -0.01 -0.04 1.69 0.75 1g7oA12 LYS 53 HD3 -0.84 -0.02 -0.01 -0.04 1.68 0.76 1g7oA12 LYS 53 HE2 -0.27 0.15 -0.01 -0.04 2.99 2.82 1g7oA12 LYS 53 HE3 -0.25 -0.07 -0.01 -0.04 2.99 2.61 1g7oA12 ASP 54 H -0.00 0.15 0.13 -0.55 8.40 8.13 1g7oA12 ASP 54 HA -0.02 0.17 0.33 -0.75 4.63 4.35 1g7oA12 ASP 54 HB2 0.02 0.07 0.15 -0.04 2.71 2.91 1g7oA12 ASP 54 HB3 0.01 -0.09 0.12 -0.04 2.70 2.70 1g7oA12 ASP 55 H -0.03 0.08 -0.11 -0.55 8.40 7.79 1g7oA12 ASP 55 HA -0.03 0.09 0.35 -0.75 4.63 4.29 1g7oA12 ASP 55 HB2 -0.03 0.00 0.09 -0.04 2.71 2.73 1g7oA12 ASP 55 HB3 -0.02 0.02 0.14 -0.04 2.70 2.80 1g7oA12 SER 56 H -0.11 0.60 -0.53 -0.55 8.46 7.88 1g7oA12 SER 56 HA -0.34 0.05 0.11 -0.75 4.49 3.57 1g7oA12 SER 56 HB2 -0.07 0.05 0.03 -0.04 3.95 3.92 1g7oA12 SER 56 HB3 -0.19 -0.06 0.16 -0.04 3.93 3.80 1g7oA12 ARG 57 H -0.21 0.50 -0.37 -0.55 8.46 7.83 1g7oA12 ARG 57 HA -0.11 0.14 0.65 -0.75 4.34 4.26 1g7oA12 ARG 57 HB2 -0.12 -0.11 0.02 -0.04 1.90 1.65 1g7oA12 ARG 57 HB3 -0.10 0.02 -0.04 -0.04 1.80 1.63 1g7oA12 ARG 57 HG2 -0.04 0.04 -0.04 -0.04 1.67 1.59 1g7oA12 ARG 57 HG3 -0.06 0.12 -0.18 -0.04 1.67 1.51 1g7oA12 ARG 57 HD2 -0.03 0.00 -0.04 -0.04 3.22 3.11 1g7oA12 ARG 57 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 1g7oA12 TYR 58 H -0.03 0.28 0.11 -0.55 8.29 8.10 1g7oA12 TYR 58 HA -0.11 0.09 0.32 -0.75 4.56 4.11 1g7oA12 TYR 58 HB2 -0.10 0.08 0.14 -0.04 3.06 3.14 1g7oA12 TYR 58 HB3 -0.16 -0.05 -0.13 -0.04 2.98 2.60 1g7oA12 TYR 58 HD2 -0.22 0.02 -0.04 -0.04 7.15 6.87 1g7oA12 TYR 58 HE2 -0.25 -0.01 -0.01 -0.04 6.85 6.55 1g7oA12 MET 59 H -0.05 0.71 0.33 -0.55 8.47 8.91 1g7oA12 MET 59 HA -0.04 0.19 0.87 -0.75 4.52 4.79 1g7oA12 MET 59 HB2 -0.14 -0.00 -0.03 -0.04 2.15 1.93 1g7oA12 MET 59 HB3 -0.13 -0.05 0.16 -0.04 2.03 1.97 1g7oA12 MET 59 HG2 -0.06 0.22 -0.08 -0.04 2.63 2.67 1g7oA12 MET 59 HG3 -0.06 -0.01 0.05 -0.04 2.56 2.49 1g7oA12 MET 59 HE3 -0.14 0.01 -0.19 -0.04 2.10 1.74 1g7oA12 PRO 60 HA -0.04 0.24 0.72 -0.51 4.44 4.85 1g7oA12 PRO 60 HB2 -0.05 -0.09 0.05 -0.04 2.28 2.14 1g7oA12 PRO 60 HB3 -0.04 0.08 0.07 -0.04 2.02 2.08 1g7oA12 PRO 60 HG2 -0.04 -0.04 -0.06 -0.04 2.03 1.85 1g7oA12 PRO 60 HG3 -0.03 0.13 0.05 -0.04 2.03 2.13 1g7oA12 PRO 60 HD2 -0.03 0.07 0.22 -0.04 3.68 3.90 1g7oA12 PRO 60 HD3 -0.02 0.28 0.15 -0.04 3.65 4.02 1g7oA12 GLU 61 H -0.06 0.20 0.10 -0.55 8.60 8.29 1g7oA12 GLU 61 HA -0.12 -0.06 0.40 -0.75 4.29 3.75 1g7oA12 GLU 61 HB2 -0.07 0.07 -0.24 -0.04 2.09 1.81 1g7oA12 GLU 61 HB3 -0.06 0.09 0.04 -0.04 1.99 2.02 1g7oA12 GLU 61 HG2 -0.17 0.03 0.02 -0.04 2.34 2.19 1g7oA12 GLU 61 HG3 -0.08 0.09 -0.03 -0.04 2.34 2.27 1g7oA12 SER 62 H -0.09 0.12 0.13 -0.55 8.46 8.08 1g7oA12 SER 62 HA 0.02 0.14 0.34 -0.75 4.49 4.24 1g7oA12 SER 62 HB2 0.09 0.05 -0.00 -0.04 3.95 4.05 1g7oA12 SER 62 HB3 0.16 0.15 0.21 -0.04 3.93 4.42 1g7oA12 MET 63 H -0.09 0.11 -0.07 -0.55 8.47 7.88 1g7oA12 MET 63 HA -0.24 0.07 0.30 -0.75 4.52 3.90 1g7oA12 MET 63 HB2 -0.11 0.02 0.06 -0.04 2.15 2.08 1g7oA12 MET 63 HB3 -0.30 0.05 0.03 -0.04 2.03 1.77 1g7oA12 MET 63 HG2 -0.00 -0.05 0.03 -0.04 2.63 2.57 1g7oA12 MET 63 HG3 0.03 0.05 -0.00 -0.04 2.56 2.60 1g7oA12 MET 63 HE3 0.09 -0.00 -0.00 -0.04 2.10 2.14 1g7oA12 ASP 64 H -0.13 0.07 -0.28 -0.55 8.40 7.51 1g7oA12 ASP 64 HA -0.05 0.01 0.48 -0.75 4.63 4.32 1g7oA12 ASP 64 HB2 -0.05 0.31 0.16 -0.04 2.71 3.09 1g7oA12 ASP 64 HB3 -0.00 0.03 -0.01 -0.04 2.70 2.68 1g7oA12 ILE 65 H -0.06 0.54 -0.15 -0.55 8.25 8.04 1g7oA12 ILE 65 HA 0.01 0.02 0.41 -0.75 4.18 3.86 1g7oA12 ILE 65 HB 0.01 0.07 0.10 -0.04 1.89 2.03 1g7oA12 ILE 65 HG12 0.01 -0.02 -0.06 -0.04 1.49 1.38 1g7oA12 ILE 65 HG13 -0.02 0.20 -0.16 -0.04 1.21 1.18 1g7oA12 ILE 65 HG23 0.11 -0.02 -0.13 -0.04 0.93 0.85 1g7oA12 ILE 65 HD13 0.03 -0.03 -0.33 -0.04 0.88 0.51 1g7oA12 VAL 66 H -0.10 0.62 -0.11 -0.55 8.24 8.10 1g7oA12 VAL 66 HA -0.05 0.02 0.35 -0.75 4.13 3.70 1g7oA12 VAL 66 HB -0.20 0.03 0.16 -0.04 2.12 2.07 1g7oA12 VAL 66 HG13 0.08 -0.02 -0.10 -0.04 0.97 0.89 1g7oA12 VAL 66 HG23 -0.00 0.03 -0.10 -0.04 0.95 0.84 1g7oA12 HIS 67 H -0.26 0.70 -0.05 -0.55 8.41 8.26 1g7oA12 HIS 67 HA 0.00 -0.03 0.31 -0.75 4.63 4.15 1g7oA12 HIS 67 HB2 0.04 0.08 0.15 -0.04 3.26 3.50 1g7oA12 HIS 67 HB3 0.01 -0.03 0.02 -0.04 3.20 3.15 1g7oA12 HIS 67 HD2 0.02 -0.06 -0.08 -0.04 6.97 6.79 1g7oA12 HIS 67 HE1 0.02 -0.06 -0.08 -0.04 7.75 7.59 1g7oA12 TYR 68 H 0.18 0.71 -0.08 -0.55 8.29 8.55 1g7oA12 TYR 68 HA 0.01 -0.01 0.33 -0.75 4.56 4.14 1g7oA12 TYR 68 HB2 0.01 0.02 0.09 -0.04 3.06 3.13 1g7oA12 TYR 68 HB3 -0.02 0.06 0.14 -0.04 2.98 3.12 1g7oA12 TYR 68 HD2 -0.01 0.01 -0.17 -0.04 7.15 6.95 1g7oA12 TYR 68 HE2 0.00 -0.01 -0.04 -0.04 6.85 6.76 1g7oA12 VAL 69 H 0.09 0.74 -0.05 -0.55 8.24 8.46 1g7oA12 VAL 69 HA 0.00 -0.00 0.37 -0.75 4.13 3.75 1g7oA12 VAL 69 HB -0.26 0.04 0.09 -0.04 2.12 1.96 1g7oA12 VAL 69 HG13 -0.55 -0.00 -0.14 -0.04 0.97 0.23 1g7oA12 VAL 69 HG23 -0.37 -0.00 0.01 -0.04 0.95 0.54 1g7oA12 ASP 70 H -0.03 0.66 -0.10 -0.55 8.40 8.37 1g7oA12 ASP 70 HA -0.05 0.01 0.37 -0.75 4.63 4.22 1g7oA12 ASP 70 HB2 0.01 -0.01 0.08 -0.04 2.71 2.75 1g7oA12 ASP 70 HB3 0.03 0.11 0.13 -0.04 2.70 2.94 1g7oA12 LYS 71 H -0.05 0.64 -0.25 -0.55 8.42 8.21 1g7oA12 LYS 71 HA -0.07 -0.05 0.55 -0.75 4.32 4.00 1g7oA12 LYS 71 HB2 -0.13 0.11 0.07 -0.04 1.87 1.89 1g7oA12 LYS 71 HB3 -0.10 -0.07 0.08 -0.04 1.79 1.65 1g7oA12 LYS 71 HG2 -0.02 0.12 -0.01 -0.04 1.46 1.50 1g7oA12 LYS 71 HG3 -0.04 -0.07 -0.04 -0.04 1.46 1.26 1g7oA12 LYS 71 HD2 -0.05 -0.00 -0.03 -0.04 1.69 1.57 1g7oA12 LYS 71 HD3 -0.04 -0.00 -0.24 -0.04 1.68 1.36 1g7oA12 LYS 71 HE2 -0.05 -0.01 -0.04 -0.04 2.99 2.85 1g7oA12 LYS 71 HE3 -0.04 0.00 -0.05 -0.04 2.99 2.86 1g7oA12 LEU 72 H -0.14 0.49 -0.20 -0.55 8.37 7.97 1g7oA12 LEU 72 HA -0.26 -0.03 0.29 -0.75 4.35 3.59 1g7oA12 LEU 72 HB2 -0.08 0.09 0.24 -0.04 1.64 1.85 1g7oA12 LEU 72 HB3 -0.05 0.01 0.15 -0.04 1.64 1.71 1g7oA12 LEU 72 HG -0.03 -0.06 0.03 -0.04 1.64 1.54 1g7oA12 LEU 72 HD13 0.14 -0.02 -0.01 -0.04 0.93 1.01 1g7oA12 LEU 72 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.75 1g7oA12 ASP 73 H -0.06 0.24 -0.17 -0.55 8.40 7.86 1g7oA12 ASP 73 HA -0.04 0.12 0.66 -0.75 4.63 4.62 1g7oA12 ASP 73 HB2 -0.02 -0.01 0.13 -0.04 2.71 2.76 1g7oA12 ASP 73 HB3 -0.02 -0.01 0.03 -0.04 2.70 2.66 1g7oA12 GLY 74 H -0.07 0.54 -0.66 -0.55 8.43 7.69 1g7oA12 GLY 74 HA2 -0.05 0.01 0.29 -0.51 4.01 3.75 1g7oA12 GLY 74 HA3 -0.04 -0.01 0.36 -0.51 4.01 3.82 1g7oA12 LYS 75 H -0.04 0.27 -0.15 -0.55 8.42 7.95 1g7oA12 LYS 75 HA -0.02 0.16 0.71 -0.75 4.32 4.41 1g7oA12 LYS 75 HB2 -0.03 -0.00 0.08 -0.04 1.87 1.88 1g7oA12 LYS 75 HB3 -0.02 -0.06 -0.01 -0.04 1.79 1.65 1g7oA12 LYS 75 HG2 -0.02 0.06 -0.09 -0.04 1.46 1.37 1g7oA12 LYS 75 HG3 -0.02 0.19 -0.48 -0.04 1.46 1.10 1g7oA12 LYS 75 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.59 1g7oA12 LYS 75 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.54 1g7oA12 LYS 75 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1g7oA12 LYS 75 HE3 -0.02 0.08 -0.02 -0.04 2.99 2.99 1g7oA12 PRO 76 HA -0.02 0.06 0.52 -0.51 4.44 4.49 1g7oA12 PRO 76 HB2 -0.02 -0.03 0.06 -0.04 2.28 2.24 1g7oA12 PRO 76 HB3 -0.03 0.03 0.01 -0.04 2.02 1.99 1g7oA12 PRO 76 HG2 -0.02 0.03 0.10 -0.04 2.03 2.10 1g7oA12 PRO 76 HG3 -0.02 0.03 0.02 -0.04 2.03 2.02 1g7oA12 PRO 76 HD2 -0.02 0.18 0.03 -0.04 3.68 3.83 1g7oA12 PRO 76 HD3 -0.03 0.10 -0.17 -0.04 3.65 3.52 1g7oA12 LEU 77 H -0.01 0.51 0.21 -0.55 8.37 8.53 1g7oA12 LEU 77 HA -0.01 0.17 0.60 -0.75 4.35 4.35 1g7oA12 LEU 77 HB2 -0.01 -0.02 0.07 -0.04 1.64 1.63 1g7oA12 LEU 77 HB3 -0.01 0.04 -0.12 -0.04 1.64 1.50 1g7oA12 LEU 77 HG -0.02 0.10 0.09 -0.04 1.64 1.78 1g7oA12 LEU 77 HD13 -0.01 -0.01 -0.25 -0.04 0.93 0.62 1g7oA12 LEU 77 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.84 1g7oA12 LEU 78 H 0.00 0.11 -0.13 -0.55 8.37 7.80 1g7oA12 LEU 78 HA 0.01 0.24 0.51 -0.75 4.35 4.36 1g7oA12 LEU 78 HB2 0.03 -0.14 -0.07 -0.04 1.64 1.41 1g7oA12 LEU 78 HB3 0.01 0.14 -0.15 -0.04 1.64 1.60 1g7oA12 LEU 78 HG 0.00 0.04 -0.07 -0.04 1.64 1.58 1g7oA12 LEU 78 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.78 1g7oA12 LEU 78 HD23 0.01 0.02 -0.08 -0.04 0.89 0.80 1g7oA12 THR 79 H 0.00 0.30 -0.40 -0.55 8.28 7.63 1g7oA12 THR 79 HA 0.02 -0.10 0.68 -0.75 4.39 4.23 1g7oA12 THR 79 HB -0.01 -0.01 0.12 -0.04 4.32 4.38 1g7oA12 THR 79 HG23 0.00 -0.01 -0.23 -0.04 1.22 0.94 1g7oA12 GLY 80 H 0.01 0.62 -0.04 -0.55 8.43 8.48 1g7oA12 GLY 80 HA2 0.00 0.14 0.35 -0.51 4.01 3.99 1g7oA12 GLY 80 HA3 0.01 0.04 0.23 -0.51 4.01 3.77 1g7oA12 LYS 81 H 0.01 0.14 -0.15 -0.55 8.42 7.86 1g7oA12 LYS 81 HA 0.01 0.20 0.80 -0.75 4.32 4.57 1g7oA12 LYS 81 HB2 0.01 0.02 0.16 -0.04 1.87 2.01 1g7oA12 LYS 81 HB3 0.00 0.01 0.04 -0.04 1.79 1.80 1g7oA12 LYS 81 HG2 0.00 -0.06 -0.34 -0.04 1.46 1.02 1g7oA12 LYS 81 HG3 0.00 0.04 -0.01 -0.04 1.46 1.45 1g7oA12 LYS 81 HD2 0.00 0.16 0.07 -0.04 1.69 1.88 1g7oA12 LYS 81 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.62 1g7oA12 LYS 81 HE2 0.00 0.01 0.02 -0.04 2.99 2.99 1g7oA12 LYS 81 HE3 0.00 -0.01 0.03 -0.04 2.99 2.98 1g7oA12 ARG 82 H 0.01 0.27 -0.00 -0.55 8.46 8.19 1g7oA12 ARG 82 HA 0.02 -0.04 0.71 -0.75 4.34 4.28 1g7oA12 ARG 82 HB2 0.02 0.10 0.04 -0.04 1.90 2.02 1g7oA12 ARG 82 HB3 0.03 -0.02 -0.05 -0.04 1.80 1.72 1g7oA12 ARG 82 HG2 0.03 -0.20 -0.05 -0.04 1.67 1.40 1g7oA12 ARG 82 HG3 0.02 0.15 -0.05 -0.04 1.67 1.74 1g7oA12 ARG 82 HD2 0.04 0.01 0.00 -0.04 3.22 3.23 1g7oA12 ARG 82 HD3 0.03 0.10 -0.04 -0.04 3.22 3.27 1g7oA12 SER 83 H 0.02 0.10 0.10 -0.55 8.46 8.13 1g7oA12 SER 83 HA 0.01 0.29 0.82 -0.75 4.49 4.86 1g7oA12 SER 83 HB2 0.00 -0.04 0.06 -0.04 3.95 3.92 1g7oA12 SER 83 HB3 -0.00 0.18 -0.06 -0.04 3.93 4.01 1g7oA12 PRO 84 HA 0.04 0.06 0.34 -0.51 4.44 4.37 1g7oA12 PRO 84 HB2 0.03 0.04 0.07 -0.04 2.28 2.38 1g7oA12 PRO 84 HB3 0.03 0.07 0.07 -0.04 2.02 2.15 1g7oA12 PRO 84 HG2 0.02 0.11 0.07 -0.04 2.03 2.19 1g7oA12 PRO 84 HG3 0.02 0.05 0.05 -0.04 2.03 2.11 1g7oA12 PRO 84 HD2 0.02 0.15 0.21 -0.04 3.68 4.01 1g7oA12 PRO 84 HD3 0.02 0.28 0.02 -0.04 3.65 3.93 1g7oA12 ALA 85 H 0.03 0.18 -0.28 -0.55 8.40 7.79 1g7oA12 ALA 85 HA 0.07 0.07 0.38 -0.75 4.34 4.10 1g7oA12 ALA 85 HB3 0.03 0.04 0.04 -0.04 1.41 1.49 1g7oA12 ILE 86 H 0.04 0.43 -0.21 -0.55 8.25 7.96 1g7oA12 ILE 86 HA 0.06 0.08 0.47 -0.75 4.18 4.04 1g7oA12 ILE 86 HB 0.02 0.04 0.14 -0.04 1.89 2.05 1g7oA12 ILE 86 HG12 -0.04 -0.04 0.05 -0.04 1.49 1.42 1g7oA12 ILE 86 HG13 -0.07 -0.03 0.01 -0.04 1.21 1.08 1g7oA12 ILE 86 HG23 -0.04 -0.01 -0.02 -0.04 0.93 0.82 1g7oA12 ILE 86 HD13 -0.25 0.03 -0.05 -0.04 0.88 0.57 1g7oA12 GLU 87 H 0.08 0.27 -0.21 -0.55 8.60 8.20 1g7oA12 GLU 87 HA 0.13 0.02 0.48 -0.75 4.29 4.16 1g7oA12 GLU 87 HB2 0.07 -0.07 0.06 -0.04 2.09 2.11 1g7oA12 GLU 87 HB3 0.07 0.12 0.15 -0.04 1.99 2.30 1g7oA12 GLU 87 HG2 0.06 0.02 -0.02 -0.04 2.34 2.36 1g7oA12 GLU 87 HG3 0.07 0.02 -0.10 -0.04 2.34 2.29 1g7oA12 GLU 88 H 0.10 0.61 -0.04 -0.55 8.60 8.72 1g7oA12 GLU 88 HA 0.06 0.02 0.44 -0.75 4.29 4.06 1g7oA12 GLU 88 HB2 0.11 0.10 0.15 -0.04 2.09 2.40 1g7oA12 GLU 88 HB3 0.06 -0.01 0.03 -0.04 1.99 2.04 1g7oA12 GLU 88 HG2 0.06 0.11 -0.02 -0.04 2.34 2.45 1g7oA12 GLU 88 HG3 0.05 -0.01 -0.03 -0.04 2.34 2.32 1g7oA12 TRP 89 H 0.29 0.64 -0.08 -0.55 7.97 8.27 1g7oA12 TRP 89 HA 0.03 -0.00 0.43 -0.75 4.62 4.32 1g7oA12 TRP 89 HB2 0.02 0.06 0.13 -0.04 3.23 3.40 1g7oA12 TRP 89 HB3 0.02 0.07 0.21 -0.04 3.23 3.50 1g7oA12 TRP 89 HD1 0.03 -0.00 0.02 -0.04 7.22 7.23 1g7oA12 TRP 89 HE1 0.04 0.40 0.06 -0.04 10.20 10.65 1g7oA12 TRP 89 HE3 0.03 0.06 -0.19 -0.04 7.59 7.46 1g7oA12 TRP 89 HZ2 0.05 0.02 -0.31 -0.04 7.44 7.16 1g7oA12 TRP 89 HZ3 0.05 -0.00 -0.07 -0.04 7.13 7.06 1g7oA12 TRP 89 HH2 0.07 0.03 -0.08 -0.04 7.19 7.16 1g7oA12 LEU 90 H 0.41 0.70 -0.11 -0.55 8.37 8.82 1g7oA12 LEU 90 HA 0.21 -0.03 0.37 -0.75 4.35 4.14 1g7oA12 LEU 90 HB2 0.18 0.12 0.23 -0.04 1.64 2.13 1g7oA12 LEU 90 HB3 0.16 -0.05 -0.02 -0.04 1.64 1.70 1g7oA12 LEU 90 HG 0.47 0.08 0.08 -0.04 1.64 2.22 1g7oA12 LEU 90 HD13 0.16 -0.03 -0.07 -0.04 0.93 0.95 1g7oA12 LEU 90 HD23 0.33 -0.02 -0.07 -0.04 0.89 1.09 1g7oA12 ARG 91 H 0.08 0.70 -0.07 -0.55 8.46 8.62 1g7oA12 ARG 91 HA 0.00 -0.03 0.36 -0.75 4.34 3.91 1g7oA12 ARG 91 HB2 0.02 0.12 0.22 -0.04 1.90 2.21 1g7oA12 ARG 91 HB3 -0.01 -0.04 0.02 -0.04 1.80 1.74 1g7oA12 ARG 91 HG2 0.03 -0.05 0.04 -0.04 1.67 1.65 1g7oA12 ARG 91 HG3 0.05 0.08 0.08 -0.04 1.67 1.84 1g7oA12 ARG 91 HD2 0.04 -0.05 -0.06 -0.04 3.22 3.11 1g7oA12 ARG 91 HD3 0.04 -0.01 -0.12 -0.04 3.22 3.09 1g7oA12 LYS 92 H -0.08 0.61 -0.10 -0.55 8.42 8.30 1g7oA12 LYS 92 HA -0.21 0.01 0.46 -0.75 4.32 3.83 1g7oA12 LYS 92 HB2 -0.11 0.01 0.13 -0.04 1.87 1.85 1g7oA12 LYS 92 HB3 -0.24 0.10 0.20 -0.04 1.79 1.81 1g7oA12 LYS 92 HG2 -0.39 -0.04 -0.17 -0.04 1.46 0.82 1g7oA12 LYS 92 HG3 -0.20 -0.02 0.04 -0.04 1.46 1.23 1g7oA12 LYS 92 HD2 -0.09 0.00 -0.00 -0.04 1.69 1.56 1g7oA12 LYS 92 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1g7oA12 LYS 92 HE2 -0.03 0.03 -0.01 -0.04 2.99 2.93 1g7oA12 LYS 92 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1g7oA12 VAL 93 H -0.39 0.76 0.03 -0.55 8.24 8.09 1g7oA12 VAL 93 HA -0.25 -0.05 0.32 -0.75 4.13 3.39 1g7oA12 VAL 93 HB -0.68 0.13 0.15 -0.04 2.12 1.67 1g7oA12 VAL 93 HG13 -0.29 -0.03 -0.09 -0.04 0.97 0.52 1g7oA12 VAL 93 HG23 -1.52 -0.01 0.03 -0.04 0.95 -0.59 1g7oA12 ASN 94 H -0.14 0.79 -0.15 -0.55 8.53 8.48 1g7oA12 ASN 94 HA -0.03 -0.07 0.44 -0.75 4.76 4.35 1g7oA12 ASN 94 HB2 -0.03 0.21 0.12 -0.04 2.88 3.14 1g7oA12 ASN 94 HB3 -0.00 -0.06 0.03 -0.04 2.79 2.71 1g7oA12 ASN 94 HD21 0.01 0.59 0.03 -0.04 7.03 7.62 1g7oA12 ASN 94 HD22 0.07 -0.09 -0.04 -0.04 7.74 7.64 1g7oA12 GLY 95 H -0.23 0.59 -0.33 -0.55 8.43 7.91 1g7oA12 GLY 95 HA2 -0.11 -0.01 0.43 -0.51 4.01 3.81 1g7oA12 GLY 95 HA3 -0.29 0.10 0.35 -0.51 4.01 3.67 1g7oA12 TYR 96 H -0.38 0.32 -0.06 -0.55 8.29 7.62 1g7oA12 TYR 96 HA -0.03 0.03 0.42 -0.75 4.56 4.22 1g7oA12 TYR 96 HB2 -0.08 0.05 0.12 -0.04 3.06 3.10 1g7oA12 TYR 96 HB3 -0.05 -0.03 0.04 -0.04 2.98 2.90 1g7oA12 TYR 96 HD2 -0.12 -0.00 0.02 -0.04 7.15 7.01 1g7oA12 TYR 96 HE2 -0.13 -0.01 -0.06 -0.04 6.85 6.61 1g7oA12 ALA 97 H 0.06 0.66 0.02 -0.55 8.40 8.58 1g7oA12 ALA 97 HA 0.03 0.01 0.27 -0.75 4.34 3.90 1g7oA12 ALA 97 HB3 0.02 0.00 0.06 -0.04 1.41 1.45 1g7oA12 ASN 98 H 0.00 0.69 -0.05 -0.55 8.53 8.63 1g7oA12 ASN 98 HA 0.00 -0.05 0.37 -0.75 4.76 4.33 1g7oA12 ASN 98 HB2 0.03 -0.02 0.16 -0.04 2.88 3.00 1g7oA12 ASN 98 HB3 0.02 0.14 0.19 -0.04 2.79 3.09 1g7oA12 ASN 98 HD21 0.05 0.05 -0.04 -0.04 7.03 7.06 1g7oA12 ASN 98 HD22 0.09 -0.04 -0.07 -0.04 7.74 7.69 1g7oA12 LYS 99 H 0.04 0.42 -0.17 -0.55 8.42 8.15 1g7oA12 LYS 99 HA 0.23 -0.02 0.35 -0.75 4.32 4.13 1g7oA12 LYS 99 HB2 0.08 0.13 0.18 -0.04 1.87 2.22 1g7oA12 LYS 99 HB3 0.12 -0.07 0.02 -0.04 1.79 1.82 1g7oA12 LYS 99 HG2 0.07 -0.07 0.05 -0.04 1.46 1.47 1g7oA12 LYS 99 HG3 0.03 0.18 0.15 -0.04 1.46 1.79 1g7oA12 LYS 99 HD2 0.00 -0.06 0.00 -0.04 1.69 1.59 1g7oA12 LYS 99 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.60 1g7oA12 LYS 99 HE2 0.01 0.11 -0.07 -0.04 2.99 3.00 1g7oA12 LYS 99 HE3 0.07 -0.01 -0.00 -0.04 2.99 3.01 1g7oA12 LEU 100 H 0.03 0.65 -0.08 -0.55 8.37 8.42 1g7oA12 LEU 100 HA 0.01 0.01 0.49 -0.75 4.35 4.11 1g7oA12 LEU 100 HB2 -0.01 0.09 0.10 -0.04 1.64 1.78 1g7oA12 LEU 100 HB3 -0.02 -0.05 -0.01 -0.04 1.64 1.51 1g7oA12 LEU 100 HG 0.05 0.04 0.03 -0.04 1.64 1.72 1g7oA12 LEU 100 HD13 0.00 -0.05 -0.16 -0.04 0.93 0.68 1g7oA12 LEU 100 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1g7oA12 LEU 101 H -0.16 0.71 -0.06 -0.55 8.37 8.31 1g7oA12 LEU 101 HA -0.46 0.00 0.39 -0.75 4.35 3.53 1g7oA12 LEU 101 HB2 -0.46 0.06 0.14 -0.04 1.64 1.34 1g7oA12 LEU 101 HB3 -1.85 -0.07 -0.02 -0.04 1.64 -0.35 1g7oA12 LEU 101 HG -0.17 0.06 0.00 -0.04 1.64 1.49 1g7oA12 LEU 101 HD13 -0.04 -0.04 -0.16 -0.04 0.93 0.66 1g7oA12 LEU 101 HD23 -0.17 -0.02 -0.19 -0.04 0.89 0.48 1g7oA12 LEU 102 H -0.24 0.70 0.09 -0.55 8.37 8.37 1g7oA12 LEU 102 HA 0.12 -0.07 0.29 -0.75 4.35 3.94 1g7oA12 LEU 102 HB2 -0.17 0.16 0.13 -0.04 1.64 1.72 1g7oA12 LEU 102 HB3 -0.33 -0.07 -0.02 -0.04 1.64 1.18 1g7oA12 LEU 102 HG 0.07 0.08 0.11 -0.04 1.64 1.85 1g7oA12 LEU 102 HD13 0.21 -0.02 -0.06 -0.04 0.93 1.02 1g7oA12 LEU 102 HD23 0.16 -0.03 0.01 -0.04 0.89 0.99 1g7oA12 PRO 103 HA -0.36 0.01 0.44 -0.51 4.44 4.01 1g7oA12 PRO 103 HB2 -0.18 0.01 -0.00 -0.04 2.28 2.06 1g7oA12 PRO 103 HB3 -0.66 -0.02 0.08 -0.04 2.02 1.38 1g7oA12 PRO 103 HG2 -0.16 0.11 0.07 -0.04 2.03 2.00 1g7oA12 PRO 103 HG3 -0.09 0.02 0.07 -0.04 2.03 1.99 1g7oA12 PRO 103 HD2 -0.28 0.17 -0.61 -0.04 3.68 2.92 1g7oA12 PRO 103 HD3 -1.05 0.07 0.08 -0.04 3.65 2.71 1g7oA12 ARG 104 H -0.18 0.41 -0.15 -0.55 8.46 7.99 1g7oA12 ARG 104 HA -0.02 -0.04 0.41 -0.75 4.34 3.95 1g7oA12 ARG 104 HB2 -0.13 0.14 0.23 -0.04 1.90 2.10 1g7oA12 ARG 104 HB3 0.01 -0.01 0.07 -0.04 1.80 1.83 1g7oA12 ARG 104 HG2 -0.02 -0.11 0.08 -0.04 1.67 1.58 1g7oA12 ARG 104 HG3 -0.07 0.06 0.13 -0.04 1.67 1.75 1g7oA12 ARG 104 HD2 -0.04 0.11 0.01 -0.04 3.22 3.25 1g7oA12 ARG 104 HD3 0.00 0.05 0.04 -0.04 3.22 3.27 1g7oA12 PHE 105 H -0.04 0.76 -0.05 -0.55 8.34 8.45 1g7oA12 PHE 105 HA 0.11 0.01 0.38 -0.75 4.62 4.36 1g7oA12 PHE 105 HB2 0.00 0.20 0.01 -0.04 3.15 3.32 1g7oA12 PHE 105 HB3 -0.59 -0.11 -0.08 -0.04 3.06 2.23 1g7oA12 PHE 105 HD2 -0.03 0.01 -0.05 -0.04 7.28 7.17 1g7oA12 PHE 105 HE2 0.01 -0.02 -0.00 -0.04 7.38 7.32 1g7oA12 PHE 105 HZ 0.03 0.00 0.04 -0.04 7.32 7.35 1g7oA12 ALA 106 H 0.16 0.31 -0.45 -0.55 8.40 7.87 1g7oA12 ALA 106 HA -0.44 -0.05 0.33 -0.75 4.34 3.42 1g7oA12 ALA 106 HB3 0.05 0.01 0.09 -0.04 1.41 1.51 1g7oA12 LYS 107 H 0.00 0.49 -0.04 -0.55 8.42 8.32 1g7oA12 LYS 107 HA -0.02 -0.02 0.43 -0.75 4.32 3.96 1g7oA12 LYS 107 HB2 0.00 0.07 0.19 -0.04 1.87 2.09 1g7oA12 LYS 107 HB3 -0.01 -0.06 0.03 -0.04 1.79 1.72 1g7oA12 LYS 107 HG2 -0.02 -0.06 0.02 -0.04 1.46 1.36 1g7oA12 LYS 107 HG3 -0.03 0.13 0.06 -0.04 1.46 1.58 1g7oA12 LYS 107 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 1g7oA12 LYS 107 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.55 1g7oA12 LYS 107 HE2 -0.05 -0.01 -0.28 -0.04 2.99 2.61 1g7oA12 LYS 107 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 1g7oA12 SER 108 H 0.06 0.73 0.01 -0.55 8.46 8.72 1g7oA12 SER 108 HA -0.04 0.02 0.55 -0.75 4.49 4.27 1g7oA12 SER 108 HB2 -0.19 -0.05 0.07 -0.04 3.95 3.73 1g7oA12 SER 108 HB3 -0.01 0.06 0.12 -0.04 3.93 4.05 1g7oA12 ALA 109 H -0.00 0.40 0.21 -0.55 8.40 8.46 1g7oA12 ALA 109 HA 0.22 0.09 0.23 -0.75 4.34 4.12 1g7oA12 ALA 109 HB3 0.04 0.02 0.15 -0.04 1.41 1.58 1g7oA12 PHE 110 H 0.40 0.57 0.45 -0.55 8.34 9.21 1g7oA12 PHE 110 HA -0.01 0.08 0.47 -0.75 4.62 4.40 1g7oA12 PHE 110 HB2 -0.30 0.02 0.08 -0.04 3.15 2.91 1g7oA12 PHE 110 HB3 -0.21 -0.28 0.09 -0.04 3.06 2.62 1g7oA12 PHE 110 HD2 0.05 0.09 0.12 -0.04 7.28 7.50 1g7oA12 PHE 110 HE2 0.09 0.03 -0.02 -0.04 7.38 7.43 1g7oA12 PHE 110 HZ 0.11 0.03 -0.03 -0.04 7.32 7.40 1g7oA12 ASP 111 H 0.09 0.16 0.15 -0.55 8.40 8.25 1g7oA12 ASP 111 HA -0.01 0.15 0.37 -0.75 4.63 4.38 1g7oA12 ASP 111 HB2 -0.01 -0.13 0.15 -0.04 2.71 2.67 1g7oA12 ASP 111 HB3 -0.02 0.08 0.05 -0.04 2.70 2.77 1g7oA12 GLU 112 H -0.21 0.01 -0.13 -0.55 8.60 7.73 1g7oA12 GLU 112 HA -0.25 0.24 0.51 -0.75 4.29 4.04 1g7oA12 GLU 112 HB2 -1.08 -0.06 0.08 -0.04 2.09 0.99 1g7oA12 GLU 112 HB3 -0.44 0.09 0.18 -0.04 1.99 1.78 1g7oA12 GLU 112 HG2 -1.32 0.11 -0.12 -0.04 2.34 0.97 1g7oA12 GLU 112 HG3 -1.30 0.06 -0.06 -0.04 2.34 1.00 1g7oA12 PHE 113 H -0.20 0.51 -0.74 -0.55 8.34 7.36 1g7oA12 PHE 113 HA -0.06 -0.08 0.54 -0.75 4.62 4.27 1g7oA12 PHE 113 HB2 -0.01 0.15 0.00 -0.04 3.15 3.25 1g7oA12 PHE 113 HB3 -0.03 -0.02 0.12 -0.04 3.06 3.09 1g7oA12 PHE 113 HD2 -0.06 0.04 -0.12 -0.04 7.28 7.09 1g7oA12 PHE 113 HE2 -0.50 0.03 -0.13 -0.04 7.38 6.74 1g7oA12 PHE 113 HZ -1.65 -0.02 -0.13 -0.04 7.32 5.48 1g7oA12 SER 114 H 0.01 0.43 -0.20 -0.55 8.46 8.14 1g7oA12 SER 114 HA 0.04 0.14 0.47 -0.75 4.49 4.39 1g7oA12 SER 114 HB2 0.01 -0.05 0.02 -0.04 3.95 3.89 1g7oA12 SER 114 HB3 0.00 0.02 0.17 -0.04 3.93 4.08 1g7oA12 THR 115 H 0.04 0.03 -0.02 -0.55 8.28 7.78 1g7oA12 THR 115 HA 0.03 0.20 0.45 -0.75 4.39 4.32 1g7oA12 THR 115 HB 0.04 -0.00 0.11 -0.04 4.32 4.42 1g7oA12 THR 115 HG23 0.02 0.05 0.07 -0.04 1.22 1.31 1g7oA12 PRO 116 HA 0.04 0.17 0.48 -0.51 4.44 4.63 1g7oA12 PRO 116 HB2 0.03 -0.04 0.09 -0.04 2.28 2.32 1g7oA12 PRO 116 HB3 0.03 0.08 0.11 -0.04 2.02 2.20 1g7oA12 PRO 116 HG2 0.02 0.04 0.12 -0.04 2.03 2.17 1g7oA12 PRO 116 HG3 0.02 0.13 0.14 -0.04 2.03 2.28 1g7oA12 PRO 116 HD2 0.03 0.01 0.26 -0.04 3.68 3.94 1g7oA12 PRO 116 HD3 0.03 0.29 0.27 -0.04 3.65 4.20 1g7oA12 ALA 117 H 0.04 0.13 -0.19 -0.55 8.40 7.83 1g7oA12 ALA 117 HA 0.06 0.10 0.38 -0.75 4.34 4.13 1g7oA12 ALA 117 HB3 0.04 0.01 0.06 -0.04 1.41 1.47 1g7oA12 ALA 118 H 0.10 0.06 -0.17 -0.55 8.40 7.84 1g7oA12 ALA 118 HA 0.26 -0.01 0.35 -0.75 4.34 4.18 1g7oA12 ALA 118 HB3 0.12 0.04 0.20 -0.04 1.41 1.73 1g7oA12 ARG 119 H 0.13 0.59 -0.27 -0.55 8.46 8.36 1g7oA12 ARG 119 HA -0.05 0.04 0.47 -0.75 4.34 4.04 1g7oA12 ARG 119 HB2 0.10 0.29 0.05 -0.04 1.90 2.30 1g7oA12 ARG 119 HB3 0.05 -0.04 0.15 -0.04 1.80 1.93 1g7oA12 ARG 119 HG2 -0.02 -0.08 -0.09 -0.04 1.67 1.44 1g7oA12 ARG 119 HG3 -0.08 0.04 0.09 -0.04 1.67 1.67 1g7oA12 ARG 119 HD2 0.01 0.02 0.06 -0.04 3.22 3.26 1g7oA12 ARG 119 HD3 0.06 0.15 0.08 -0.04 3.22 3.47 1g7oA12 LYS 120 H 0.07 0.73 0.05 -0.55 8.42 8.71 1g7oA12 LYS 120 HA 0.04 -0.01 0.35 -0.75 4.32 3.95 1g7oA12 LYS 120 HB2 0.04 0.01 0.13 -0.04 1.87 2.02 1g7oA12 LYS 120 HB3 0.08 0.05 0.18 -0.04 1.79 2.06 1g7oA12 LYS 120 HG2 0.04 -0.02 -0.03 -0.04 1.46 1.41 1g7oA12 LYS 120 HG3 0.07 -0.00 -0.22 -0.04 1.46 1.26 1g7oA12 LYS 120 HD2 0.04 -0.08 0.05 -0.04 1.69 1.66 1g7oA12 LYS 120 HD3 0.03 0.02 0.02 -0.04 1.68 1.71 1g7oA12 LYS 120 HE2 0.02 0.00 -0.02 -0.04 2.99 2.96 1g7oA12 LYS 120 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1g7oA12 TYR 121 H 0.22 0.66 -0.17 -0.55 8.29 8.45 1g7oA12 TYR 121 HA 0.04 -0.02 0.36 -0.75 4.56 4.19 1g7oA12 TYR 121 HB2 0.06 -0.02 0.08 -0.04 3.06 3.14 1g7oA12 TYR 121 HB3 0.10 0.11 0.12 -0.04 2.98 3.27 1g7oA12 TYR 121 HD2 0.07 -0.08 -0.13 -0.04 7.15 6.98 1g7oA12 TYR 121 HE2 0.08 0.08 -0.05 -0.04 6.85 6.91 1g7oA12 PHE 122 H 0.14 0.51 -0.13 -0.55 8.34 8.32 1g7oA12 PHE 122 HA -0.30 -0.02 0.35 -0.75 4.62 3.90 1g7oA12 PHE 122 HB2 -0.19 0.03 0.14 -0.04 3.15 3.09 1g7oA12 PHE 122 HB3 -0.62 0.12 0.17 -0.04 3.06 2.68 1g7oA12 PHE 122 HD2 -0.22 0.00 -0.09 -0.04 7.28 6.93 1g7oA12 PHE 122 HE2 0.08 0.09 -0.03 -0.04 7.38 7.47 1g7oA12 PHE 122 HZ 0.27 -0.02 -0.04 -0.04 7.32 7.49 1g7oA12 VAL 123 H 0.00 0.79 0.01 -0.55 8.24 8.49 1g7oA12 VAL 123 HA -0.04 -0.06 0.40 -0.75 4.13 3.68 1g7oA12 VAL 123 HB -0.00 0.09 0.12 -0.04 2.12 2.28 1g7oA12 VAL 123 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.79 1g7oA12 VAL 123 HG23 -0.07 0.01 -0.02 -0.04 0.95 0.83 1g7oA12 ASP 124 H 0.02 0.81 -0.13 -0.55 8.40 8.54 1g7oA12 ASP 124 HA 0.01 -0.07 0.43 -0.75 4.63 4.25 1g7oA12 ASP 124 HB2 0.03 -0.06 0.05 -0.04 2.71 2.69 1g7oA12 ASP 124 HB3 0.04 0.01 0.09 -0.04 2.70 2.79 1g7oA12 LYS 125 H -0.05 0.62 -0.01 -0.55 8.42 8.43 1g7oA12 LYS 125 HA -0.02 -0.00 0.39 -0.75 4.32 3.93 1g7oA12 LYS 125 HB2 -0.27 0.07 0.13 -0.04 1.87 1.77 1g7oA12 LYS 125 HB3 -0.11 -0.06 0.05 -0.04 1.79 1.63 1g7oA12 LYS 125 HG2 0.11 0.15 0.11 -0.04 1.46 1.78 1g7oA12 LYS 125 HG3 0.02 -0.06 0.00 -0.04 1.46 1.38 1g7oA12 LYS 125 HD2 0.05 -0.01 0.03 -0.04 1.69 1.72 1g7oA12 LYS 125 HD3 0.06 -0.02 -0.04 -0.04 1.68 1.64 1g7oA12 LYS 125 HE2 0.25 -0.01 -0.00 -0.04 2.99 3.18 1g7oA12 LYS 125 HE3 0.10 -0.02 -0.01 -0.04 2.99 3.02 1g7oA12 LYS 126 H -0.23 0.62 -0.19 -0.55 8.42 8.07 1g7oA12 LYS 126 HA -0.01 0.09 0.77 -0.75 4.32 4.42 1g7oA12 LYS 126 HB2 -0.35 -0.02 0.12 -0.04 1.87 1.57 1g7oA12 LYS 126 HB3 -0.30 -0.05 -0.03 -0.04 1.79 1.37 1g7oA12 LYS 126 HG2 -1.00 0.13 0.02 -0.04 1.46 0.57 1g7oA12 LYS 126 HG3 -1.11 -0.01 -0.03 -0.04 1.46 0.27 1g7oA12 LYS 126 HD2 -0.16 -0.03 -0.04 -0.04 1.69 1.42 1g7oA12 LYS 126 HD3 -0.21 0.06 -0.33 -0.04 1.68 1.16 1g7oA12 LYS 126 HE2 -0.15 -0.01 -0.06 -0.04 2.99 2.73 1g7oA12 LYS 126 HE3 -0.48 -0.01 -0.07 -0.04 2.99 2.39 1g7oA12 GLU 127 H -0.10 0.24 0.17 -0.55 8.60 8.37 1g7oA12 GLU 127 HA 0.14 0.00 0.25 -0.75 4.29 3.93 1g7oA12 GLU 127 HB2 -0.02 0.10 0.20 -0.04 2.09 2.32 1g7oA12 GLU 127 HB3 0.01 -0.03 -0.02 -0.04 1.99 1.91 1g7oA12 GLU 127 HG2 -0.17 -0.05 0.11 -0.04 2.34 2.19 1g7oA12 GLU 127 HG3 -0.06 0.02 0.07 -0.04 2.34 2.33 1g7oA12 ALA 128 H 0.00 0.54 0.07 -0.55 8.40 8.47 1g7oA12 ALA 128 HA 0.02 0.01 0.29 -0.75 4.34 3.90 1g7oA12 ALA 128 HB3 0.01 -0.00 0.07 -0.04 1.41 1.45 1g7oA12 SER 129 H 0.02 0.60 -0.15 -0.55 8.46 8.38 1g7oA12 SER 129 HA 0.01 -0.04 0.39 -0.75 4.49 4.10 1g7oA12 SER 129 HB2 0.01 0.27 0.10 -0.04 3.95 4.28 1g7oA12 SER 129 HB3 0.00 -0.12 0.06 -0.04 3.93 3.83 1g7oA12 ALA 130 H 0.08 0.68 -0.17 -0.55 8.40 8.44 1g7oA12 ALA 130 HA -0.06 0.02 0.71 -0.75 4.34 4.25 1g7oA12 ALA 130 HB3 -0.12 0.01 0.14 -0.04 1.41 1.40 1g7oA12 GLY 131 H -0.03 0.45 0.11 -0.55 8.43 8.41 1g7oA12 GLY 131 HA2 0.00 0.16 0.34 -0.51 4.01 4.00 1g7oA12 GLY 131 HA3 -0.03 0.04 0.35 -0.51 4.01 3.86 1g7oA12 ASN 132 H -0.13 0.13 -0.26 -0.55 8.53 7.72 1g7oA12 ASN 132 HA -0.13 0.00 0.41 -0.75 4.76 4.29 1g7oA12 ASN 132 HB2 -0.18 0.02 0.09 -0.04 2.88 2.77 1g7oA12 ASN 132 HB3 -0.39 0.06 -0.01 -0.04 2.79 2.42 1g7oA12 ASN 132 HD21 -0.13 -0.06 0.11 -0.04 7.03 6.91 1g7oA12 ASN 132 HD22 -0.12 0.02 -0.02 -0.04 7.74 7.58 1g7oA12 PHE 133 H -0.27 0.70 -0.30 -0.55 8.34 7.91 1g7oA12 PHE 133 HA -0.05 -0.04 0.39 -0.75 4.62 4.17 1g7oA12 PHE 133 HB2 -0.04 0.25 0.13 -0.04 3.15 3.45 1g7oA12 PHE 133 HB3 -0.04 -0.06 0.05 -0.04 3.06 2.98 1g7oA12 PHE 133 HD2 -0.04 0.13 0.00 -0.04 7.28 7.33 1g7oA12 PHE 133 HE2 -0.05 0.07 0.04 -0.04 7.38 7.40 1g7oA12 PHE 133 HZ -0.03 -0.03 -0.01 -0.04 7.32 7.21 1g7oA12 ALA 134 H 0.01 0.68 -0.17 -0.55 8.40 8.37 1g7oA12 ALA 134 HA 0.00 0.02 0.47 -0.75 4.34 4.08 1g7oA12 ALA 134 HB3 -0.03 0.00 0.13 -0.04 1.41 1.47 1g7oA12 ASP 135 H -0.11 0.34 -0.14 -0.55 8.40 7.94 1g7oA12 ASP 135 HA -0.42 0.04 0.44 -0.75 4.63 3.93 1g7oA12 ASP 135 HB2 -0.34 -0.02 0.08 -0.04 2.71 2.39 1g7oA12 ASP 135 HB3 -0.13 -0.01 0.10 -0.04 2.70 2.62 1g7oA12 LEU 136 H -0.11 0.57 0.00 -0.55 8.37 8.28 1g7oA12 LEU 136 HA -0.00 -0.02 0.32 -0.75 4.35 3.90 1g7oA12 LEU 136 HB2 0.12 0.07 0.09 -0.04 1.64 1.88 1g7oA12 LEU 136 HB3 0.09 0.01 -0.05 -0.04 1.64 1.65 1g7oA12 LEU 136 HG -0.12 0.04 -0.04 -0.04 1.64 1.48 1g7oA12 LEU 136 HD13 -0.23 -0.00 -0.09 -0.04 0.93 0.57 1g7oA12 LEU 136 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.81 1g7oA12 LEU 137 H 0.01 0.70 -0.17 -0.55 8.37 8.36 1g7oA12 LEU 137 HA 0.02 0.01 0.54 -0.75 4.35 4.16 1g7oA12 LEU 137 HB2 0.00 0.13 0.24 -0.04 1.64 1.97 1g7oA12 LEU 137 HB3 0.00 -0.06 0.07 -0.04 1.64 1.61 1g7oA12 LEU 137 HG 0.11 0.04 0.10 -0.04 1.64 1.85 1g7oA12 LEU 137 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.81 1g7oA12 LEU 137 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.86 1g7oA12 ALA 138 H -0.10 0.66 0.05 -0.55 8.40 8.46 1g7oA12 ALA 138 HA -0.01 -0.01 0.37 -0.75 4.34 3.93 1g7oA12 ALA 138 HB3 -0.14 0.00 0.15 -0.04 1.41 1.38 1g7oA12 HIS 139 H -0.17 0.70 -0.23 -0.55 8.41 8.17 1g7oA12 HIS 139 HA -0.01 0.02 0.53 -0.75 4.63 4.41 1g7oA12 HIS 139 HB2 -0.00 0.09 0.03 -0.04 3.26 3.34 1g7oA12 HIS 139 HB3 -0.01 -0.13 0.10 -0.04 3.20 3.12 1g7oA12 HIS 139 HD2 -0.01 -0.05 -0.10 -0.04 6.97 6.76 1g7oA12 HIS 139 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 1g7oA12 SER 140 H 0.04 0.57 -0.38 -0.55 8.46 8.14 1g7oA12 SER 140 HA 0.03 -0.01 0.33 -0.75 4.49 4.08 1g7oA12 SER 140 HB2 0.00 0.10 0.19 -0.04 3.95 4.19 1g7oA12 SER 140 HB3 -0.01 -0.13 0.05 -0.04 3.93 3.80 1g7oA12 ASP 141 H 0.01 0.26 -0.29 -0.55 8.40 7.84 1g7oA12 ASP 141 HA -0.04 0.02 0.38 -0.75 4.63 4.24 1g7oA12 ASP 141 HB2 -0.02 0.05 0.11 -0.04 2.71 2.81 1g7oA12 ASP 141 HB3 -0.01 0.05 0.08 -0.04 2.70 2.78 1g7oA12 GLY 142 H -0.00 0.66 -0.09 -0.55 8.43 8.45 1g7oA12 GLY 142 HA2 -0.05 0.00 0.44 -0.51 4.01 3.89 1g7oA12 GLY 142 HA3 -0.03 0.08 0.33 -0.51 4.01 3.88 1g7oA12 LEU 143 H -0.03 0.44 -0.20 -0.55 8.37 8.03 1g7oA12 LEU 143 HA -0.18 -0.01 0.50 -0.75 4.35 3.91 1g7oA12 LEU 143 HB2 -0.02 0.15 0.16 -0.04 1.64 1.89 1g7oA12 LEU 143 HB3 -0.01 -0.06 0.07 -0.04 1.64 1.60 1g7oA12 LEU 143 HG 0.04 0.05 -0.03 -0.04 1.64 1.65 1g7oA12 LEU 143 HD13 0.07 0.02 -0.02 -0.04 0.93 0.96 1g7oA12 LEU 143 HD23 0.10 -0.02 -0.06 -0.04 0.89 0.87 1g7oA12 ILE 144 H -0.08 0.71 -0.01 -0.55 8.25 8.32 1g7oA12 ILE 144 HA -0.12 -0.04 0.41 -0.75 4.18 3.67 1g7oA12 ILE 144 HB -0.08 0.08 0.11 -0.04 1.89 1.96 1g7oA12 ILE 144 HG12 -0.10 0.02 -0.27 -0.04 1.49 1.10 1g7oA12 ILE 144 HG13 -0.12 -0.04 -0.23 -0.04 1.21 0.79 1g7oA12 ILE 144 HG23 -0.13 -0.01 -0.14 -0.04 0.93 0.60 1g7oA12 ILE 144 HD13 -0.05 -0.04 -0.20 -0.04 0.88 0.56 1g7oA12 LYS 145 H -0.10 0.67 -0.12 -0.55 8.42 8.31 1g7oA12 LYS 145 HA -0.10 -0.01 0.44 -0.75 4.32 3.90 1g7oA12 LYS 145 HB2 -0.09 0.15 0.23 -0.04 1.87 2.12 1g7oA12 LYS 145 HB3 -0.07 -0.06 0.07 -0.04 1.79 1.68 1g7oA12 LYS 145 HG2 -0.07 -0.05 0.06 -0.04 1.46 1.36 1g7oA12 LYS 145 HG3 -0.07 0.17 0.08 -0.04 1.46 1.60 1g7oA12 LYS 145 HD2 -0.05 -0.03 0.02 -0.04 1.69 1.59 1g7oA12 LYS 145 HD3 -0.05 -0.01 -0.00 -0.04 1.68 1.58 1g7oA12 LYS 145 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.86 1g7oA12 LYS 145 HE3 -0.05 0.02 -0.14 -0.04 2.99 2.78 1g7oA12 ASN 146 H -0.21 0.58 -0.07 -0.55 8.53 8.28 1g7oA12 ASN 146 HA -0.22 -0.04 0.44 -0.75 4.76 4.18 1g7oA12 ASN 146 HB2 -0.75 0.13 0.28 -0.04 2.88 2.50 1g7oA12 ASN 146 HB3 -1.36 -0.08 0.03 -0.04 2.79 1.33 1g7oA12 ASN 146 HD21 -0.15 0.60 0.16 -0.04 7.03 7.60 1g7oA12 ASN 146 HD22 -0.06 -0.08 0.01 -0.04 7.74 7.57 1g7oA12 ILE 147 H -0.39 0.79 0.03 -0.55 8.25 8.13 1g7oA12 ILE 147 HA -0.20 -0.04 0.30 -0.75 4.18 3.49 1g7oA12 ILE 147 HB -0.17 -0.05 0.07 -0.04 1.89 1.70 1g7oA12 ILE 147 HG12 0.06 0.01 -0.04 -0.04 1.49 1.48 1g7oA12 ILE 147 HG13 0.07 0.04 -0.13 -0.04 1.21 1.15 1g7oA12 ILE 147 HG23 -0.10 0.06 -0.02 -0.04 0.93 0.83 1g7oA12 ILE 147 HD13 0.00 -0.04 0.04 -0.04 0.88 0.84 1g7oA12 SER 148 H -0.12 0.73 -0.10 -0.55 8.46 8.42 1g7oA12 SER 148 HA -0.01 0.08 0.52 -0.75 4.49 4.33 1g7oA12 SER 148 HB2 -0.08 0.09 0.21 -0.04 3.95 4.12 1g7oA12 SER 148 HB3 -0.07 -0.02 0.12 -0.04 3.93 3.92 1g7oA12 ASP 149 H -0.06 0.76 -0.02 -0.55 8.40 8.53 1g7oA12 ASP 149 HA 0.02 -0.03 0.46 -0.75 4.63 4.33 1g7oA12 ASP 149 HB2 -0.04 0.13 0.26 -0.04 2.71 3.02 1g7oA12 ASP 149 HB3 0.01 -0.09 0.07 -0.04 2.70 2.65 1g7oA12 ASP 150 H 0.00 0.76 0.07 -0.55 8.40 8.68 1g7oA12 ASP 150 HA 0.26 -0.03 0.46 -0.75 4.63 4.56 1g7oA12 ASP 150 HB2 -0.04 0.12 0.17 -0.04 2.71 2.92 1g7oA12 ASP 150 HB3 -0.20 -0.07 0.01 -0.04 2.70 2.40 1g7oA12 LEU 151 H 0.22 0.72 -0.22 -0.55 8.37 8.55 1g7oA12 LEU 151 HA 0.42 -0.08 0.52 -0.75 4.35 4.46 1g7oA12 LEU 151 HB2 0.17 0.22 0.24 -0.04 1.64 2.23 1g7oA12 LEU 151 HB3 0.21 -0.11 0.06 -0.04 1.64 1.76 1g7oA12 LEU 151 HG 0.45 0.02 0.02 -0.04 1.64 2.09 1g7oA12 LEU 151 HD13 0.29 -0.00 -0.16 -0.04 0.93 1.02 1g7oA12 LEU 151 HD23 0.39 -0.04 -0.02 -0.04 0.89 1.17 1g7oA12 ARG 152 H 0.11 0.67 -0.03 -0.55 8.46 8.67 1g7oA12 ARG 152 HA 0.06 -0.06 0.66 -0.75 4.34 4.24 1g7oA12 ARG 152 HB2 0.05 0.14 0.24 -0.04 1.90 2.29 1g7oA12 ARG 152 HB3 0.04 -0.07 0.08 -0.04 1.80 1.80 1g7oA12 ARG 152 HG2 0.04 -0.12 0.08 -0.04 1.67 1.63 1g7oA12 ARG 152 HG3 0.04 0.23 0.07 -0.04 1.67 1.97 1g7oA12 ARG 152 HD2 0.02 -0.04 0.02 -0.04 3.22 3.18 1g7oA12 ARG 152 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1g7oA12 ALA 153 H 0.14 0.59 -0.10 -0.55 8.40 8.49 1g7oA12 ALA 153 HA 0.05 0.02 0.42 -0.75 4.34 4.07 1g7oA12 ALA 153 HB3 0.18 0.03 0.13 -0.04 1.41 1.70 1g7oA12 LEU 154 H 0.13 0.71 -0.02 -0.55 8.37 8.64 1g7oA12 LEU 154 HA -0.43 -0.03 0.32 -0.75 4.35 3.46 1g7oA12 LEU 154 HB2 -0.62 0.12 0.12 -0.04 1.64 1.23 1g7oA12 LEU 154 HB3 -0.24 0.10 0.14 -0.04 1.64 1.60 1g7oA12 LEU 154 HG -1.56 -0.00 -0.03 -0.04 1.64 0.00 1g7oA12 LEU 154 HD13 -0.51 -0.02 -0.15 -0.04 0.93 0.21 1g7oA12 LEU 154 HD23 -1.49 -0.02 -0.01 -0.04 0.89 -0.67 1g7oA12 ASP 155 H -0.04 0.69 -0.23 -0.55 8.40 8.28 1g7oA12 ASP 155 HA -0.07 -0.10 0.32 -0.75 4.63 4.01 1g7oA12 ASP 155 HB2 0.02 0.14 0.20 -0.04 2.71 3.03 1g7oA12 ASP 155 HB3 0.01 0.21 0.22 -0.04 2.70 3.09 1g7oA12 LYS 156 H -0.02 0.53 -0.17 -0.55 8.42 8.20 1g7oA12 LYS 156 HA -0.02 -0.00 0.44 -0.75 4.32 3.98 1g7oA12 LYS 156 HB2 -0.01 0.11 0.15 -0.04 1.87 2.08 1g7oA12 LYS 156 HB3 -0.01 -0.06 0.06 -0.04 1.79 1.74 1g7oA12 LYS 156 HG2 0.01 0.22 0.10 -0.04 1.46 1.75 1g7oA12 LYS 156 HG3 0.01 -0.07 0.03 -0.04 1.46 1.39 1g7oA12 LYS 156 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 1g7oA12 LYS 156 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.57 1g7oA12 LYS 156 HE2 0.01 -0.01 0.01 -0.04 2.99 2.97 1g7oA12 LYS 156 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1g7oA12 LEU 157 H -0.09 0.41 -0.22 -0.55 8.37 7.93 1g7oA12 LEU 157 HA -0.06 -0.00 0.47 -0.75 4.35 4.00 1g7oA12 LEU 157 HB2 -0.22 0.06 0.11 -0.04 1.64 1.55 1g7oA12 LEU 157 HB3 -0.13 -0.13 0.04 -0.04 1.64 1.38 1g7oA12 LEU 157 HG -0.08 0.21 -0.03 -0.04 1.64 1.70 1g7oA12 LEU 157 HD13 -0.13 -0.06 -0.10 -0.04 0.93 0.61 1g7oA12 LEU 157 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.76 1g7oA12 ILE 158 H -0.14 0.48 -0.15 -0.55 8.25 7.89 1g7oA12 ILE 158 HA -0.14 -0.08 0.45 -0.75 4.18 3.65 1g7oA12 ILE 158 HB -0.08 0.13 0.08 -0.04 1.89 1.97 1g7oA12 ILE 158 HG12 -0.44 -0.11 -0.08 -0.04 1.49 0.83 1g7oA12 ILE 158 HG13 -0.26 0.22 -0.18 -0.04 1.21 0.95 1g7oA12 ILE 158 HG23 0.01 -0.04 -0.38 -0.04 0.93 0.48 1g7oA12 ILE 158 HD13 -0.26 -0.06 -0.28 -0.04 0.88 0.23 1g7oA12 VAL 159 H -0.04 0.62 0.50 -0.55 8.24 8.77 1g7oA12 VAL 159 HA -0.01 0.09 0.49 -0.75 4.13 3.95 1g7oA12 VAL 159 HB -0.00 -0.18 0.09 -0.04 2.12 1.99 1g7oA12 VAL 159 HG13 -0.00 -0.02 -0.08 -0.04 0.97 0.83 1g7oA12 VAL 159 HG23 -0.02 0.05 0.16 -0.04 0.95 1.10 1g7oA12 LYS 160 H 0.04 0.30 0.06 -0.55 8.42 8.26 1g7oA12 LYS 160 HA 0.03 0.24 0.67 -0.75 4.32 4.50 1g7oA12 LYS 160 HB2 0.03 -0.10 0.06 -0.04 1.87 1.83 1g7oA12 LYS 160 HB3 0.02 0.02 -0.02 -0.04 1.79 1.77 1g7oA12 LYS 160 HG2 0.01 0.11 0.01 -0.04 1.46 1.55 1g7oA12 LYS 160 HG3 0.01 -0.09 -0.33 -0.04 1.46 1.00 1g7oA12 LYS 160 HD2 0.01 0.09 0.07 -0.04 1.69 1.81 1g7oA12 LYS 160 HD3 0.00 -0.01 0.00 -0.04 1.68 1.64 1g7oA12 LYS 160 HE2 0.00 -0.06 0.01 -0.04 2.99 2.90 1g7oA12 LYS 160 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 1g7oA12 PRO 161 HA 0.23 0.09 0.35 -0.51 4.44 4.60 1g7oA12 PRO 161 HB2 0.03 0.05 -0.05 -0.04 2.28 2.26 1g7oA12 PRO 161 HB3 0.07 0.02 0.03 -0.04 2.02 2.09 1g7oA12 PRO 161 HG2 0.00 0.05 0.02 -0.04 2.03 2.06 1g7oA12 PRO 161 HG3 0.02 0.04 0.03 -0.04 2.03 2.08 1g7oA12 PRO 161 HD2 0.02 0.11 0.11 -0.04 3.68 3.88 1g7oA12 PRO 161 HD3 0.03 0.19 0.08 -0.04 3.65 3.91 1g7oA12 ASN 162 H 0.18 0.58 -0.33 -0.55 8.53 8.41 1g7oA12 ASN 162 HA -0.43 0.09 0.28 -0.75 4.76 3.95 1g7oA12 ASN 162 HB2 -0.14 0.02 -0.02 -0.04 2.88 2.69 1g7oA12 ASN 162 HB3 -0.12 0.24 0.09 -0.04 2.79 2.96 1g7oA12 ASN 162 HD21 -0.05 0.05 -0.10 -0.04 7.03 6.89 1g7oA12 ASN 162 HD22 -0.02 0.02 -0.09 -0.04 7.74 7.61 1g7oA12 ALA 163 H 0.04 0.21 -0.15 -0.55 8.40 7.95 1g7oA12 ALA 163 HA 0.09 0.05 0.63 -0.75 4.34 4.36 1g7oA12 ALA 163 HB3 0.03 0.04 -0.46 -0.04 1.41 0.98 1g7oA12 VAL 164 H 0.24 0.22 0.02 -0.55 8.24 8.18 1g7oA12 VAL 164 HA -0.03 0.12 0.35 -0.75 4.13 3.82 1g7oA12 VAL 164 HB -0.08 0.06 0.05 -0.04 2.12 2.11 1g7oA12 VAL 164 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.89 1g7oA12 VAL 164 HG23 -0.24 0.03 -0.08 -0.04 0.95 0.62 1g7oA12 ASN 165 H 0.03 0.07 -0.30 -0.55 8.53 7.78 1g7oA12 ASN 165 HA -0.01 0.23 0.72 -0.75 4.76 4.95 1g7oA12 ASN 165 HB2 0.01 0.07 0.16 -0.04 2.88 3.08 1g7oA12 ASN 165 HB3 0.00 0.03 0.20 -0.04 2.79 2.97 1g7oA12 ASN 165 HD21 0.01 0.54 0.26 -0.04 7.03 7.80 1g7oA12 ASN 165 HD22 0.00 -0.24 0.09 -0.04 7.74 7.55 1g7oA12 GLY 166 H 0.02 0.52 -0.44 -0.55 8.43 7.98 1g7oA12 GLY 166 HA2 0.01 0.05 0.28 -0.51 4.01 3.84 1g7oA12 GLY 166 HA3 0.01 0.11 0.29 -0.51 4.01 3.91 1g7oA12 GLU 167 H 0.01 0.53 -0.52 -0.55 8.60 8.07 1g7oA12 GLU 167 HA 0.01 0.19 0.80 -0.75 4.29 4.53 1g7oA12 GLU 167 HB2 0.01 -0.20 -0.02 -0.04 2.09 1.83 1g7oA12 GLU 167 HB3 0.00 0.08 0.06 -0.04 1.99 2.09 1g7oA12 GLU 167 HG2 0.00 0.06 -0.16 -0.04 2.34 2.20 1g7oA12 GLU 167 HG3 0.00 0.08 0.01 -0.04 2.34 2.40 1g7oA12 LEU 168 H 0.01 0.27 0.10 -0.55 8.37 8.20 1g7oA12 LEU 168 HA 0.03 -0.04 0.52 -0.75 4.35 4.11 1g7oA12 LEU 168 HB2 0.00 0.23 0.25 -0.04 1.64 2.08 1g7oA12 LEU 168 HB3 0.01 -0.00 0.07 -0.04 1.64 1.68 1g7oA12 LEU 168 HG -0.01 -0.02 0.02 -0.04 1.64 1.60 1g7oA12 LEU 168 HD13 -0.02 0.05 -0.04 -0.04 0.93 0.88 1g7oA12 LEU 168 HD23 -0.02 -0.03 -0.14 -0.04 0.89 0.66 1g7oA12 SER 169 H 0.05 0.18 0.28 -0.55 8.46 8.43 1g7oA12 SER 169 HA 0.03 0.15 0.36 -0.75 4.49 4.27 1g7oA12 SER 169 HB2 0.04 -0.08 -0.03 -0.04 3.95 3.84 1g7oA12 SER 169 HB3 0.03 -0.06 -0.27 -0.04 3.93 3.60 1g7oA12 GLU 170 H 0.05 0.24 0.14 -0.55 8.60 8.48 1g7oA12 GLU 170 HA 0.08 0.12 0.35 -0.75 4.29 4.09 1g7oA12 GLU 170 HB2 0.08 -0.01 0.07 -0.04 2.09 2.19 1g7oA12 GLU 170 HB3 0.11 0.02 0.10 -0.04 1.99 2.17 1g7oA12 GLU 170 HG2 0.10 0.08 0.02 -0.04 2.34 2.50 1g7oA12 GLU 170 HG3 0.06 0.01 0.13 -0.04 2.34 2.50 1g7oA12 ASP 171 H 0.06 0.07 -0.41 -0.55 8.40 7.56 1g7oA12 ASP 171 HA 0.08 0.10 0.51 -0.75 4.63 4.56 1g7oA12 ASP 171 HB2 0.04 0.02 0.06 -0.04 2.71 2.78 1g7oA12 ASP 171 HB3 0.03 0.06 0.02 -0.04 2.70 2.76 1g7oA12 ASP 172 H 0.10 0.50 -0.11 -0.55 8.40 8.34 1g7oA12 ASP 172 HA 0.25 0.01 0.50 -0.75 4.63 4.64 1g7oA12 ASP 172 HB2 0.10 0.12 0.18 -0.04 2.71 3.07 1g7oA12 ASP 172 HB3 0.15 0.12 0.10 -0.04 2.70 3.02 1g7oA12 ILE 173 H 0.11 0.12 -0.15 -0.55 8.25 7.78 1g7oA12 ILE 173 HA 0.12 0.09 0.36 -0.75 4.18 4.00 1g7oA12 ILE 173 HB 0.10 0.09 0.16 -0.04 1.89 2.19 1g7oA12 ILE 173 HG12 0.08 -0.02 -0.01 -0.04 1.49 1.50 1g7oA12 ILE 173 HG13 0.08 -0.03 0.00 -0.04 1.21 1.22 1g7oA12 ILE 173 HG23 0.08 -0.00 -0.06 -0.04 0.93 0.90 1g7oA12 ILE 173 HD13 0.06 0.02 -0.03 -0.04 0.88 0.89 1g7oA12 GLN 174 H 0.12 0.38 -0.31 -0.55 8.47 8.11 1g7oA12 GLN 174 HA 0.10 0.07 0.62 -0.75 4.36 4.40 1g7oA12 GLN 174 HB2 0.14 0.02 0.09 -0.04 2.15 2.36 1g7oA12 GLN 174 HB3 0.13 -0.03 0.02 -0.04 2.02 2.09 1g7oA12 GLN 174 HG2 0.11 0.09 0.05 -0.04 2.40 2.60 1g7oA12 GLN 174 HG3 0.11 -0.04 -0.02 -0.04 2.39 2.40 1g7oA12 GLN 174 HE21 0.10 0.40 0.04 -0.04 6.97 7.47 1g7oA12 GLN 174 HE22 0.10 -0.05 -0.09 -0.04 7.69 7.60 1g7oA12 LEU 175 H 0.15 0.63 0.07 -0.55 8.37 8.67 1g7oA12 LEU 175 HA 0.21 -0.04 0.25 -0.75 4.35 4.02 1g7oA12 LEU 175 HB2 0.06 -0.00 0.11 -0.04 1.64 1.76 1g7oA12 LEU 175 HB3 0.20 -0.02 0.20 -0.04 1.64 1.98 1g7oA12 LEU 175 HG 0.12 0.03 -0.23 -0.04 1.64 1.52 1g7oA12 LEU 175 HD13 -0.08 -0.02 -0.03 -0.04 0.93 0.76 1g7oA12 LEU 175 HD23 -0.46 -0.02 -0.07 -0.04 0.89 0.30 1g7oA12 PHE 176 H 0.33 0.59 -0.00 -0.55 8.34 8.70 1g7oA12 PHE 176 HA 0.23 -0.04 0.24 -0.75 4.62 4.29 1g7oA12 PHE 176 HB2 0.06 -0.04 0.06 -0.04 3.15 3.18 1g7oA12 PHE 176 HB3 0.06 0.13 0.06 -0.04 3.06 3.27 1g7oA12 PHE 176 HD2 0.04 -0.02 -0.06 -0.04 7.28 7.20 1g7oA12 PHE 176 HE2 -0.01 0.02 -0.12 -0.04 7.38 7.24 1g7oA12 PHE 176 HZ -0.01 0.14 -0.07 -0.04 7.32 7.33 1g7oA12 PRO 177 HA -0.38 0.01 0.38 -0.51 4.44 3.94 1g7oA12 PRO 177 HB2 -0.02 0.15 0.07 -0.04 2.28 2.44 1g7oA12 PRO 177 HB3 -0.08 -0.05 0.08 -0.04 2.02 1.94 1g7oA12 PRO 177 HG2 0.04 0.18 0.03 -0.04 2.03 2.24 1g7oA12 PRO 177 HG3 -0.04 -0.03 -0.16 -0.04 2.03 1.76 1g7oA12 PRO 177 HD2 0.10 0.18 -0.39 -0.04 3.68 3.53 1g7oA12 PRO 177 HD3 0.16 0.05 -0.01 -0.04 3.65 3.82 1g7oA12 LEU 178 H 0.03 0.58 -0.29 -0.55 8.37 8.14 1g7oA12 LEU 178 HA 0.04 -0.03 0.40 -0.75 4.35 4.00 1g7oA12 LEU 178 HB2 0.13 0.11 0.07 -0.04 1.64 1.90 1g7oA12 LEU 178 HB3 0.21 0.06 0.13 -0.04 1.64 2.00 1g7oA12 LEU 178 HG 0.17 -0.04 -0.05 -0.04 1.64 1.67 1g7oA12 LEU 178 HD13 0.12 -0.01 -0.12 -0.04 0.93 0.87 1g7oA12 LEU 178 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.87 1g7oA12 LEU 179 H 0.09 0.70 0.02 -0.55 8.37 8.64 1g7oA12 LEU 179 HA 0.16 -0.03 0.34 -0.75 4.35 4.07 1g7oA12 LEU 179 HB2 0.16 0.13 0.09 -0.04 1.64 1.98 1g7oA12 LEU 179 HB3 0.14 -0.05 -0.03 -0.04 1.64 1.66 1g7oA12 LEU 179 HG 0.23 0.19 -0.08 -0.04 1.64 1.94 1g7oA12 LEU 179 HD13 0.28 -0.02 -0.08 -0.04 0.93 1.07 1g7oA12 LEU 179 HD23 0.26 -0.03 -0.07 -0.04 0.89 1.01 1g7oA12 ARG 180 H -0.26 0.70 -0.20 -0.55 8.46 8.14 1g7oA12 ARG 180 HA -0.12 -0.04 0.29 -0.75 4.34 3.72 1g7oA12 ARG 180 HB2 -1.00 0.09 -0.03 -0.04 1.90 0.92 1g7oA12 ARG 180 HB3 -0.30 0.04 0.06 -0.04 1.80 1.57 1g7oA12 ARG 180 HG2 -0.07 -0.01 -0.09 -0.04 1.67 1.46 1g7oA12 ARG 180 HG3 -0.23 0.00 -0.13 -0.04 1.67 1.27 1g7oA12 ARG 180 HD2 -0.01 -0.21 -0.01 -0.04 3.22 2.96 1g7oA12 ARG 180 HD3 0.04 0.23 -0.31 -0.04 3.22 3.15 1g7oA12 ASN 181 H -0.05 0.69 -0.08 -0.55 8.53 8.54 1g7oA12 ASN 181 HA 0.13 -0.01 0.45 -0.75 4.76 4.58 1g7oA12 ASN 181 HB2 0.06 0.14 0.21 -0.04 2.88 3.25 1g7oA12 ASN 181 HB3 0.11 -0.08 0.01 -0.04 2.79 2.79 1g7oA12 ASN 181 HD21 -0.01 0.44 -0.02 -0.04 7.03 7.39 1g7oA12 ASN 181 HD22 -0.01 -0.15 -0.05 -0.04 7.74 7.49 1g7oA12 LEU 182 H 0.08 0.65 -0.12 -0.55 8.37 8.44 1g7oA12 LEU 182 HA 0.15 -0.06 0.29 -0.75 4.35 3.98 1g7oA12 LEU 182 HB2 0.24 0.10 0.11 -0.04 1.64 2.05 1g7oA12 LEU 182 HB3 0.39 -0.03 -0.01 -0.04 1.64 1.94 1g7oA12 LEU 182 HG 0.12 0.13 0.01 -0.04 1.64 1.87 1g7oA12 LEU 182 HD13 0.21 -0.03 -0.11 -0.04 0.93 0.96 1g7oA12 LEU 182 HD23 0.09 -0.03 -0.02 -0.04 0.89 0.89 1g7oA12 THR 183 H 0.02 0.54 -0.35 -0.55 8.28 7.95 1g7oA12 THR 183 HA -0.10 0.07 0.31 -0.75 4.39 3.92 1g7oA12 THR 183 HB -0.29 -0.11 -0.02 -0.04 4.32 3.86 1g7oA12 THR 183 HG23 -0.44 0.04 -0.02 -0.04 1.22 0.76 1g7oA12 LEU 184 H 0.13 0.65 -0.33 -0.55 8.37 8.28 1g7oA12 LEU 184 HA 0.13 0.05 0.33 -0.75 4.35 4.11 1g7oA12 LEU 184 HB2 0.23 -0.02 0.12 -0.04 1.64 1.93 1g7oA12 LEU 184 HB3 0.12 0.06 0.05 -0.04 1.64 1.82 1g7oA12 LEU 184 HG 0.12 -0.07 -0.08 -0.04 1.64 1.57 1g7oA12 LEU 184 HD13 0.18 0.01 -0.10 -0.04 0.93 0.98 1g7oA12 LEU 184 HD23 0.38 -0.01 -0.09 -0.04 0.89 1.12 1g7oA12 VAL 185 H 0.20 0.48 -0.37 -0.55 8.24 8.01 1g7oA12 VAL 185 HA 0.07 0.17 0.60 -0.75 4.13 4.21 1g7oA12 VAL 185 HB 0.14 0.09 0.20 -0.04 2.12 2.52 1g7oA12 VAL 185 HG13 0.01 -0.05 -0.02 -0.04 0.97 0.86 1g7oA12 VAL 185 HG23 0.01 0.00 -0.10 -0.04 0.95 0.83 1g7oA12 ALA 186 H 0.12 0.69 0.11 -0.55 8.40 8.77 1g7oA12 ALA 186 HA 0.36 0.08 0.18 -0.75 4.34 4.20 1g7oA12 ALA 186 HB3 0.09 -0.04 -0.09 -0.04 1.41 1.33 1g7oA12 GLY 187 H -0.01 0.08 -0.41 -0.55 8.43 7.54 1g7oA12 GLY 187 HA2 -0.12 0.02 0.28 -0.51 4.01 3.68 1g7oA12 GLY 187 HA3 -0.09 -0.07 0.18 -0.51 4.01 3.52 1g7oA12 ILE 188 H -0.22 0.57 -0.22 -0.55 8.25 7.83 1g7oA12 ILE 188 HA -0.29 -0.04 0.38 -0.75 4.18 3.47 1g7oA12 ILE 188 HB -0.12 -0.09 0.03 -0.04 1.89 1.67 1g7oA12 ILE 188 HG12 -0.18 -0.03 0.01 -0.04 1.49 1.25 1g7oA12 ILE 188 HG13 -0.03 -0.08 -0.14 -0.04 1.21 0.92 1g7oA12 ILE 188 HG23 0.04 0.02 -0.02 -0.04 0.93 0.93 1g7oA12 ILE 188 HD13 -0.23 0.01 -0.52 -0.04 0.88 0.10 1g7oA12 ASN 189 H -0.33 0.08 0.13 -0.55 8.53 7.87 1g7oA12 ASN 189 HA -0.53 0.14 0.58 -0.75 4.76 4.20 1g7oA12 ASN 189 HB2 -0.20 0.07 0.05 -0.04 2.88 2.75 1g7oA12 ASN 189 HB3 -0.16 -0.06 0.17 -0.04 2.79 2.70 1g7oA12 ASN 189 HD21 -0.05 -0.02 -0.20 -0.04 7.03 6.72 1g7oA12 ASN 189 HD22 -0.01 -0.05 -0.25 -0.04 7.74 7.39 1g7oA12 TRP 190 H -0.37 0.26 0.12 -0.55 7.97 7.44 1g7oA12 TRP 190 HA 0.06 0.08 0.45 -0.75 4.62 4.46 1g7oA12 TRP 190 HB2 0.05 -0.02 0.11 -0.04 3.23 3.34 1g7oA12 TRP 190 HB3 0.07 -0.04 -0.05 -0.04 3.23 3.17 1g7oA12 TRP 190 HD1 0.08 -0.06 -0.21 -0.04 7.22 6.99 1g7oA12 TRP 190 HE1 0.06 -0.02 -0.31 -0.04 10.20 9.89 1g7oA12 TRP 190 HE3 0.04 -0.11 0.04 -0.04 7.59 7.52 1g7oA12 TRP 190 HZ2 0.04 0.16 -0.21 -0.04 7.44 7.38 1g7oA12 TRP 190 HZ3 0.03 -0.08 0.01 -0.04 7.13 7.05 1g7oA12 TRP 190 HH2 0.03 -0.02 -0.03 -0.04 7.19 7.13 1g7oA12 PRO 191 HA 0.09 0.16 0.48 -0.51 4.44 4.66 1g7oA12 PRO 191 HB2 0.06 -0.07 0.10 -0.04 2.28 2.33 1g7oA12 PRO 191 HB3 0.06 0.10 0.07 -0.04 2.02 2.22 1g7oA12 PRO 191 HG2 0.09 -0.14 -0.03 -0.04 2.03 1.92 1g7oA12 PRO 191 HG3 0.08 0.11 -0.22 -0.04 2.03 1.96 1g7oA12 PRO 191 HD2 0.21 0.03 0.17 -0.04 3.68 4.06 1g7oA12 PRO 191 HD3 0.11 0.41 0.22 -0.04 3.65 4.35 1g7oA12 SER 192 H 0.06 0.19 0.14 -0.55 8.46 8.30 1g7oA12 SER 192 HA 0.07 0.12 0.24 -0.75 4.49 4.17 1g7oA12 SER 192 HB2 0.04 -0.02 0.16 -0.04 3.95 4.09 1g7oA12 SER 192 HB3 0.04 0.06 0.05 -0.04 3.93 4.04 1g7oA12 ARG 193 H 0.04 0.15 0.02 -0.55 8.46 8.12 1g7oA12 ARG 193 HA 0.05 0.06 0.38 -0.75 4.34 4.08 1g7oA12 ARG 193 HB2 -0.00 0.03 0.07 -0.04 1.90 1.96 1g7oA12 ARG 193 HB3 0.02 0.03 -0.01 -0.04 1.80 1.80 1g7oA12 ARG 193 HG2 0.02 -0.05 0.01 -0.04 1.67 1.62 1g7oA12 ARG 193 HG3 0.01 -0.09 0.05 -0.04 1.67 1.60 1g7oA12 ARG 193 HD2 -0.02 0.29 0.06 -0.04 3.22 3.51 1g7oA12 ARG 193 HD3 0.01 0.01 -0.03 -0.04 3.22 3.16 1g7oA12 VAL 194 H 0.06 0.04 -0.38 -0.55 8.24 7.40 1g7oA12 VAL 194 HA 0.04 0.01 0.37 -0.75 4.13 3.80 1g7oA12 VAL 194 HB 0.14 0.13 0.00 -0.04 2.12 2.35 1g7oA12 VAL 194 HG13 0.21 0.01 -0.16 -0.04 0.97 0.99 1g7oA12 VAL 194 HG23 0.02 -0.01 -0.00 -0.04 0.95 0.92 1g7oA12 ALA 195 H 0.13 0.67 -0.16 -0.55 8.40 8.50 1g7oA12 ALA 195 HA 0.06 -0.01 0.33 -0.75 4.34 3.98 1g7oA12 ALA 195 HB3 0.10 0.03 0.02 -0.04 1.41 1.52 1g7oA12 ASP 196 H 0.08 0.67 -0.06 -0.55 8.40 8.53 1g7oA12 ASP 196 HA 0.02 -0.00 0.34 -0.75 4.63 4.24 1g7oA12 ASP 196 HB2 0.07 0.04 0.19 -0.04 2.71 2.97 1g7oA12 ASP 196 HB3 0.03 0.00 0.02 -0.04 2.70 2.72 1g7oA12 TYR 197 H 0.17 0.72 -0.06 -0.55 8.29 8.58 1g7oA12 TYR 197 HA -0.03 0.00 0.16 -0.75 4.56 3.93 1g7oA12 TYR 197 HB2 -0.01 -0.01 0.03 -0.04 3.06 3.03 1g7oA12 TYR 197 HB3 0.02 0.15 0.15 -0.04 2.98 3.25 1g7oA12 TYR 197 HD2 0.03 0.06 -0.14 -0.04 7.15 7.06 1g7oA12 TYR 197 HE2 0.08 -0.12 -0.21 -0.04 6.85 6.56 1g7oA12 ARG 198 H 0.25 0.71 -0.20 -0.55 8.46 8.67 1g7oA12 ARG 198 HA 0.22 -0.06 0.29 -0.75 4.34 4.03 1g7oA12 ARG 198 HB2 0.24 0.03 0.05 -0.04 1.90 2.18 1g7oA12 ARG 198 HB3 0.08 0.11 0.14 -0.04 1.80 2.10 1g7oA12 ARG 198 HG2 0.22 -0.03 -0.21 -0.04 1.67 1.61 1g7oA12 ARG 198 HG3 0.32 -0.06 -0.09 -0.04 1.67 1.80 1g7oA12 ARG 198 HD2 -0.13 0.02 -0.21 -0.04 3.22 2.85 1g7oA12 ARG 198 HD3 -0.08 -0.01 -0.14 -0.04 3.22 2.94 1g7oA12 ASP 199 H -0.00 0.76 -0.04 -0.55 8.40 8.56 1g7oA12 ASP 199 HA -0.05 -0.02 0.46 -0.75 4.63 4.27 1g7oA12 ASP 199 HB2 -0.04 -0.07 0.08 -0.04 2.71 2.64 1g7oA12 ASP 199 HB3 -0.03 0.00 0.10 -0.04 2.70 2.74 1g7oA12 ASN 200 H -0.11 0.71 -0.06 -0.55 8.53 8.52 1g7oA12 ASN 200 HA -0.13 -0.04 0.45 -0.75 4.76 4.29 1g7oA12 ASN 200 HB2 -0.18 0.15 0.20 -0.04 2.88 3.01 1g7oA12 ASN 200 HB3 -0.17 -0.07 0.06 -0.04 2.79 2.56 1g7oA12 ASN 200 HD21 -0.07 0.54 0.14 -0.04 7.03 7.60 1g7oA12 ASN 200 HD22 -0.04 -0.14 0.02 -0.04 7.74 7.54 1g7oA12 MET 201 H -0.46 0.72 -0.10 -0.55 8.47 8.08 1g7oA12 MET 201 HA -0.49 0.01 0.51 -0.75 4.52 3.80 1g7oA12 MET 201 HB2 -1.36 0.10 0.14 -0.04 2.15 0.98 1g7oA12 MET 201 HB3 -1.23 -0.08 0.02 -0.04 2.03 0.70 1g7oA12 MET 201 HG2 -0.71 -0.02 0.05 -0.04 2.63 1.90 1g7oA12 MET 201 HG3 -1.22 -0.01 -0.09 -0.04 2.56 1.20 1g7oA12 MET 201 HE3 -0.18 -0.03 -0.00 -0.04 2.10 1.84 1g7oA12 ALA 202 H -0.62 0.71 -0.07 -0.55 8.40 7.87 1g7oA12 ALA 202 HA -0.11 -0.03 0.32 -0.75 4.34 3.76 1g7oA12 ALA 202 HB3 0.03 0.04 0.11 -0.04 1.41 1.55 1g7oA12 LYS 203 H -0.15 0.72 -0.07 -0.55 8.42 8.36 1g7oA12 LYS 203 HA -0.05 -0.04 0.45 -0.75 4.32 3.93 1g7oA12 LYS 203 HB2 -0.10 0.11 0.17 -0.04 1.87 2.02 1g7oA12 LYS 203 HB3 -0.06 0.00 -0.03 -0.04 1.79 1.66 1g7oA12 LYS 203 HG2 -0.04 -0.03 0.00 -0.04 1.46 1.35 1g7oA12 LYS 203 HG3 -0.04 -0.04 0.03 -0.04 1.46 1.37 1g7oA12 LYS 203 HD2 -0.03 -0.08 -0.02 -0.04 1.69 1.52 1g7oA12 LYS 203 HD3 -0.06 0.05 0.05 -0.04 1.68 1.68 1g7oA12 LYS 203 HE2 -0.05 -0.11 -0.14 -0.04 2.99 2.65 1g7oA12 LYS 203 HE3 -0.07 0.08 -0.25 -0.04 2.99 2.71 1g7oA12 GLN 204 H -0.17 0.55 -0.13 -0.55 8.47 8.18 1g7oA12 GLN 204 HA -0.07 0.01 0.31 -0.75 4.36 3.85 1g7oA12 GLN 204 HB2 -0.19 0.04 0.17 -0.04 2.15 2.14 1g7oA12 GLN 204 HB3 -0.09 -0.02 -0.02 -0.04 2.02 1.85 1g7oA12 GLN 204 HG2 -0.08 -0.03 0.03 -0.04 2.40 2.28 1g7oA12 GLN 204 HG3 -0.12 0.09 0.10 -0.04 2.39 2.41 1g7oA12 GLN 204 HE21 -0.24 0.30 -0.52 -0.04 6.97 6.46 1g7oA12 GLN 204 HE22 -0.21 -0.15 -0.11 -0.04 7.69 7.19 1g7oA12 THR 205 H -0.15 0.63 -0.21 -0.55 8.28 8.00 1g7oA12 THR 205 HA 0.01 0.02 0.40 -0.75 4.39 4.07 1g7oA12 THR 205 HB 0.13 -0.08 -0.13 -0.04 4.32 4.21 1g7oA12 THR 205 HG23 -0.01 -0.00 -0.03 -0.04 1.22 1.13 1g7oA12 GLN 206 H -0.02 0.49 -0.18 -0.55 8.47 8.22 1g7oA12 GLN 206 HA 0.01 -0.01 0.29 -0.75 4.36 3.89 1g7oA12 GLN 206 HB2 0.02 0.16 0.25 -0.04 2.15 2.55 1g7oA12 GLN 206 HB3 0.01 -0.14 0.16 -0.04 2.02 2.02 1g7oA12 GLN 206 HG2 0.00 0.18 -0.28 -0.04 2.40 2.26 1g7oA12 GLN 206 HG3 0.01 -0.06 -0.05 -0.04 2.39 2.25 1g7oA12 GLN 206 HE21 -0.02 0.70 0.15 -0.04 6.97 7.76 1g7oA12 GLN 206 HE22 -0.01 -0.17 0.04 -0.04 7.69 7.50 1g7oA12 ILE 207 H 0.07 0.45 -0.04 -0.55 8.25 8.18 1g7oA12 ILE 207 HA 0.08 0.10 0.72 -0.75 4.18 4.32 1g7oA12 ILE 207 HB 0.37 -0.05 -0.01 -0.04 1.89 2.15 1g7oA12 ILE 207 HG12 0.09 0.13 -0.32 -0.04 1.49 1.35 1g7oA12 ILE 207 HG13 0.15 0.02 -0.76 -0.04 1.21 0.58 1g7oA12 ILE 207 HG23 0.06 0.00 -0.15 -0.04 0.93 0.80 1g7oA12 ILE 207 HD13 0.17 -0.04 -0.15 -0.04 0.88 0.83 1g7oA12 ASN 208 H 0.05 0.16 -0.07 -0.55 8.53 8.13 1g7oA12 ASN 208 HA 0.04 -0.01 0.32 -0.75 4.76 4.35 1g7oA12 ASN 208 HB2 0.03 0.02 0.03 -0.04 2.88 2.92 1g7oA12 ASN 208 HB3 0.04 -0.03 0.03 -0.04 2.79 2.80 1g7oA12 ASN 208 HD21 0.04 -0.09 -0.33 -0.04 7.03 6.61 1g7oA12 ASN 208 HD22 0.02 -0.01 -0.17 -0.04 7.74 7.53 1g7oA12 LEU 209 H 0.03 0.08 0.16 -0.55 8.37 8.09 1g7oA12 LEU 209 HA 0.02 0.13 0.48 -0.75 4.35 4.21 1g7oA12 LEU 209 HB2 -0.04 -0.04 0.11 -0.04 1.64 1.62 1g7oA12 LEU 209 HB3 -0.11 0.01 0.04 -0.04 1.64 1.53 1g7oA12 LEU 209 HG 0.01 -0.00 0.10 -0.04 1.64 1.70 1g7oA12 LEU 209 HD13 -0.09 0.00 -0.02 -0.04 0.93 0.79 1g7oA12 LEU 209 HD23 0.09 0.05 -0.07 -0.04 0.89 0.92 1g7oA12 LEU 210 H 0.00 0.27 0.10 -0.55 8.37 8.20 1g7oA12 LEU 210 HA 0.06 0.07 0.10 -0.75 4.35 3.82 1g7oA12 LEU 210 HB2 0.10 0.05 -0.10 -0.04 1.64 1.65 1g7oA12 LEU 210 HB3 0.16 -0.02 0.02 -0.04 1.64 1.75 1g7oA12 LEU 210 HG 0.11 0.06 -0.01 -0.04 1.64 1.77 1g7oA12 LEU 210 HD13 0.26 0.04 -0.01 -0.04 0.93 1.18 1g7oA12 LEU 210 HD23 0.29 -0.01 -0.12 -0.04 0.89 1.00 1g7oA12 SER 211 H -0.03 0.09 -0.84 -0.55 8.46 7.13 1g7oA12 SER 211 HA 0.04 0.16 0.38 -0.75 4.49 4.31 1g7oA12 SER 211 HB2 -0.01 0.00 0.01 -0.04 3.95 3.91 1g7oA12 SER 211 HB3 0.01 0.04 0.03 -0.04 3.93 3.96 1g7oA12 SER 212 H 0.00 0.22 -0.27 -0.55 8.46 7.86 1g7oA12 SER 212 HA -0.01 0.01 0.30 -0.75 4.49 4.04 1g7oA12 SER 212 HB2 -0.02 0.01 -0.13 -0.04 3.95 3.76 1g7oA12 SER 212 HB3 -0.02 -0.01 -0.03 -0.04 3.93 3.83 1g7oA12 MET 213 H -0.01 0.53 -0.47 -0.55 8.47 7.97 1g7oA12 MET 213 HA -0.05 0.14 0.71 -0.75 4.52 4.57 1g7oA12 MET 213 HB2 -0.18 -0.01 -0.01 -0.04 2.15 1.91 1g7oA12 MET 213 HB3 -0.17 -0.03 0.10 -0.04 2.03 1.89 1g7oA12 MET 213 HG2 -0.12 0.14 -0.38 -0.04 2.63 2.23 1g7oA12 MET 213 HG3 -0.18 -0.08 -0.25 -0.04 2.56 2.01 1g7oA12 MET 213 HE3 -1.21 -0.01 -0.18 -0.04 2.10 0.67 1g7oA12 ALA 214 H 0.03 0.42 -0.01 -0.55 8.40 8.29 1g7oA12 ALA 214 HA 0.08 0.06 0.48 -0.75 4.34 4.21 1g7oA12 ALA 214 HB3 0.13 -0.02 0.08 -0.04 1.41 1.55 1g7oA12 ILE 215 H 0.07 0.75 0.38 -0.55 8.25 8.91 1g7oA12 ILE 215 HA 0.03 0.12 0.54 -0.75 4.18 4.12 1g7oA12 ILE 215 HB 0.01 -0.06 0.09 -0.04 1.89 1.89 1g7oA12 ILE 215 HG12 0.04 0.17 0.09 -0.04 1.49 1.74 1g7oA12 ILE 215 HG13 0.02 -0.07 0.12 -0.04 1.21 1.24 1g7oA12 ILE 215 HG23 0.01 0.07 -0.19 -0.04 0.93 0.77 1g7oA12 ILE 215 HD13 0.01 0.01 0.06 -0.04 0.88 0.92