============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 2 1.040 -4.085 6.672 2.924 -99.200 -91.000 TRP6 2 1.020 -3.419 5.607 0.874 -99.200 -91.000 TYR 12 0.840 3.120 -1.460 0.550 -99.200 -91.000 PHE 16 1.000 6.682 6.558 -6.083 -99.200 -91.000 PHE 26 1.000 3.012 9.555 -11.987 -99.200 -91.000 PHE 36 1.000 3.019 -4.008 -7.351 -99.200 -91.000 HIS 48 0.900 -7.801 -6.372 -11.976 -99.200 -91.000 TRP 50 1.040 -0.168 0.176 -13.932 -99.200 -91.000 TRP6 50 1.020 1.832 1.067 -12.961 -99.200 -91.000 PHE 66 1.000 4.918 0.681 -5.748 -99.200 -91.000 PHE 70 1.000 3.914 -2.721 -3.202 -99.200 -91.000 HIS 71 0.900 -6.078 -2.257 0.111 -99.200 -91.000 HIS 85 0.900 -15.185 -6.254 -11.766 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c07A12 THR 9 H -0.00 0.17 0.06 -0.55 8.28 7.95 1c07A12 THR 9 HA 0.06 -0.18 0.17 -0.75 4.39 3.69 1c07A12 THR 9 HB -0.03 0.40 -0.01 -0.04 4.32 4.63 1c07A12 THR 9 HG23 0.01 -0.09 -0.23 -0.04 1.22 0.86 1c07A12 TRP 10 H 0.18 0.02 -0.02 -0.55 7.97 7.61 1c07A12 TRP 10 HA -0.05 0.20 0.41 -0.75 4.62 4.43 1c07A12 TRP 10 HB2 -0.03 0.13 -0.63 -0.04 3.23 2.67 1c07A12 TRP 10 HB3 -0.04 -0.12 0.05 -0.04 3.23 3.08 1c07A12 TRP 10 HD1 -0.02 -0.03 0.01 -0.04 7.22 7.13 1c07A12 TRP 10 HE1 -0.02 -0.03 0.05 -0.04 10.20 10.16 1c07A12 TRP 10 HE3 -0.07 -0.04 0.11 -0.04 7.59 7.55 1c07A12 TRP 10 HZ2 -0.01 -0.11 0.07 -0.04 7.44 7.35 1c07A12 TRP 10 HZ3 -0.03 0.05 -0.03 -0.04 7.13 7.08 1c07A12 TRP 10 HH2 0.00 0.02 0.06 -0.04 7.19 7.22 1c07A12 VAL 11 H 0.41 0.51 0.14 -0.55 8.24 8.75 1c07A12 VAL 11 HA -0.13 0.06 0.51 -0.75 4.13 3.82 1c07A12 VAL 11 HB -0.59 0.02 0.06 -0.04 2.12 1.56 1c07A12 VAL 11 HG13 0.09 0.03 -0.41 -0.04 0.97 0.64 1c07A12 VAL 11 HG23 -0.34 0.02 -0.14 -0.04 0.95 0.45 1c07A12 VAL 12 H -0.47 0.11 -0.37 -0.55 8.24 6.96 1c07A12 VAL 12 HA -0.38 0.14 0.77 -0.75 4.13 3.91 1c07A12 VAL 12 HB -0.19 0.07 -0.09 -0.04 2.12 1.86 1c07A12 VAL 12 HG13 -0.48 0.03 -0.10 -0.04 0.97 0.38 1c07A12 VAL 12 HG23 -0.09 -0.08 0.01 -0.04 0.95 0.74 1c07A12 SER 13 H -0.59 0.22 -0.10 -0.55 8.46 7.45 1c07A12 SER 13 HA -1.24 0.15 0.81 -0.75 4.49 3.46 1c07A12 SER 13 HB2 -0.89 0.01 -0.02 -0.04 3.95 3.01 1c07A12 SER 13 HB3 -0.28 0.02 0.01 -0.04 3.93 3.65 1c07A12 PRO 14 HA -0.13 0.19 0.43 -0.51 4.44 4.42 1c07A12 PRO 14 HB2 -0.10 -0.14 0.20 -0.04 2.28 2.20 1c07A12 PRO 14 HB3 -0.09 0.11 0.12 -0.04 2.02 2.12 1c07A12 PRO 14 HG2 -0.13 -0.03 -0.01 -0.04 2.03 1.81 1c07A12 PRO 14 HG3 -0.11 0.14 0.06 -0.04 2.03 2.09 1c07A12 PRO 14 HD2 -0.31 0.02 0.03 -0.04 3.68 3.37 1c07A12 PRO 14 HD3 -0.24 0.19 0.14 -0.04 3.65 3.70 1c07A12 ALA 15 H -0.11 0.19 0.11 -0.55 8.40 8.04 1c07A12 ALA 15 HA -0.14 0.07 0.33 -0.75 4.34 3.84 1c07A12 ALA 15 HB3 -0.12 0.03 0.08 -0.04 1.41 1.36 1c07A12 GLU 16 H -0.17 0.08 -0.33 -0.55 8.60 7.63 1c07A12 GLU 16 HA -0.58 0.03 0.28 -0.75 4.29 3.27 1c07A12 GLU 16 HB2 -0.12 -0.06 -0.04 -0.04 2.09 1.83 1c07A12 GLU 16 HB3 0.17 0.09 -0.06 -0.04 1.99 2.15 1c07A12 GLU 16 HG2 0.14 0.03 -0.02 -0.04 2.34 2.44 1c07A12 GLU 16 HG3 -0.08 -0.05 0.02 -0.04 2.34 2.18 1c07A12 LYS 17 H -0.24 0.16 -0.41 -0.55 8.42 7.38 1c07A12 LYS 17 HA 0.04 -0.05 0.39 -0.75 4.32 3.94 1c07A12 LYS 17 HB2 -0.45 -0.06 -0.16 -0.04 1.87 1.17 1c07A12 LYS 17 HB3 -0.17 0.03 -0.01 -0.04 1.79 1.60 1c07A12 LYS 17 HG2 -0.43 0.06 0.23 -0.04 1.46 1.28 1c07A12 LYS 17 HG3 -0.31 -0.06 0.21 -0.04 1.46 1.26 1c07A12 LYS 17 HD2 0.18 0.00 0.00 -0.04 1.69 1.83 1c07A12 LYS 17 HD3 0.06 -0.12 0.05 -0.04 1.68 1.62 1c07A12 LYS 17 HE2 0.22 -0.11 0.01 -0.04 2.99 3.07 1c07A12 LYS 17 HE3 0.60 0.11 0.09 -0.04 2.99 3.75 1c07A12 ALA 18 H -0.18 0.40 -0.35 -0.55 8.40 7.72 1c07A12 ALA 18 HA -0.06 -0.02 0.42 -0.75 4.34 3.92 1c07A12 ALA 18 HB3 -0.11 0.01 0.05 -0.04 1.41 1.31 1c07A12 LYS 19 H -0.35 0.87 0.02 -0.55 8.42 8.40 1c07A12 LYS 19 HA -0.24 -0.01 0.36 -0.75 4.32 3.69 1c07A12 LYS 19 HB2 -0.41 -0.03 0.00 -0.04 1.87 1.39 1c07A12 LYS 19 HB3 -1.06 0.08 0.05 -0.04 1.79 0.82 1c07A12 LYS 19 HG2 -0.27 -0.02 0.09 -0.04 1.46 1.22 1c07A12 LYS 19 HG3 -0.28 -0.02 -0.02 -0.04 1.46 1.10 1c07A12 LYS 19 HD2 -0.93 0.03 -0.20 -0.04 1.69 0.55 1c07A12 LYS 19 HD3 -0.30 -0.01 -0.06 -0.04 1.68 1.27 1c07A12 LYS 19 HE2 -0.24 -0.01 -0.04 -0.04 2.99 2.65 1c07A12 LYS 19 HE3 -0.32 -0.02 -0.06 -0.04 2.99 2.54 1c07A12 TYR 20 H -0.44 0.55 -0.42 -0.55 8.29 7.44 1c07A12 TYR 20 HA -0.28 0.06 0.62 -0.75 4.56 4.21 1c07A12 TYR 20 HB2 -0.09 0.12 0.17 -0.04 3.06 3.22 1c07A12 TYR 20 HB3 -0.14 -0.10 -0.07 -0.04 2.98 2.64 1c07A12 TYR 20 HD2 -0.59 -0.01 -0.27 -0.04 7.15 6.24 1c07A12 TYR 20 HE2 -0.59 -0.01 -0.12 -0.04 6.85 6.09 1c07A12 ASP 21 H 0.07 1.02 0.22 -0.55 8.40 9.17 1c07A12 ASP 21 HA 0.14 -0.08 0.35 -0.75 4.63 4.29 1c07A12 ASP 21 HB2 0.02 0.28 0.26 -0.04 2.71 3.23 1c07A12 ASP 21 HB3 0.03 -0.01 -0.01 -0.04 2.70 2.68 1c07A12 GLU 22 H 0.02 0.43 -0.57 -0.55 8.60 7.93 1c07A12 GLU 22 HA 0.07 0.04 0.47 -0.75 4.29 4.11 1c07A12 GLU 22 HB2 -0.03 0.15 0.05 -0.04 2.09 2.23 1c07A12 GLU 22 HB3 0.01 -0.03 -0.02 -0.04 1.99 1.90 1c07A12 GLU 22 HG2 0.01 -0.04 0.01 -0.04 2.34 2.27 1c07A12 GLU 22 HG3 -0.00 -0.02 -0.02 -0.04 2.34 2.26 1c07A12 ILE 23 H 0.08 0.28 -0.21 -0.55 8.25 7.85 1c07A12 ILE 23 HA 0.10 0.06 0.44 -0.75 4.18 4.03 1c07A12 ILE 23 HB 0.14 0.08 0.28 -0.04 1.89 2.35 1c07A12 ILE 23 HG12 0.03 -0.06 0.04 -0.04 1.49 1.46 1c07A12 ILE 23 HG13 -0.03 0.25 0.19 -0.04 1.21 1.59 1c07A12 ILE 23 HG23 0.31 -0.04 -0.11 -0.04 0.93 1.05 1c07A12 ILE 23 HD13 -0.11 -0.03 -0.02 -0.04 0.88 0.68 1c07A12 PHE 24 H 0.39 0.87 -0.09 -0.55 8.34 8.95 1c07A12 PHE 24 HA 0.38 -0.08 0.34 -0.75 4.62 4.51 1c07A12 PHE 24 HB2 0.33 0.03 0.03 -0.04 3.15 3.51 1c07A12 PHE 24 HB3 0.16 0.22 0.05 -0.04 3.06 3.44 1c07A12 PHE 24 HD2 0.28 0.08 -0.17 -0.04 7.28 7.42 1c07A12 PHE 24 HE2 -0.01 0.14 -0.29 -0.04 7.38 7.18 1c07A12 PHE 24 HZ -0.14 0.18 -0.65 -0.04 7.32 6.67 1c07A12 LEU 25 H 0.26 0.35 -0.74 -0.55 8.37 7.70 1c07A12 LEU 25 HA 0.19 -0.02 0.41 -0.75 4.35 4.16 1c07A12 LEU 25 HB2 0.11 0.33 0.13 -0.04 1.64 2.16 1c07A12 LEU 25 HB3 0.09 -0.05 0.07 -0.04 1.64 1.71 1c07A12 LEU 25 HG 0.22 -0.01 0.06 -0.04 1.64 1.86 1c07A12 LEU 25 HD13 0.08 0.01 0.08 -0.04 0.93 1.06 1c07A12 LEU 25 HD23 0.12 -0.03 0.02 -0.04 0.89 0.96 1c07A12 LYS 26 H 0.11 0.53 -0.28 -0.55 8.42 8.23 1c07A12 LYS 26 HA 0.03 0.11 0.64 -0.75 4.32 4.35 1c07A12 LYS 26 HB2 0.07 0.01 0.07 -0.04 1.87 1.99 1c07A12 LYS 26 HB3 0.04 -0.05 0.07 -0.04 1.79 1.81 1c07A12 LYS 26 HG2 0.05 -0.03 -0.21 -0.04 1.46 1.23 1c07A12 LYS 26 HG3 0.07 0.14 0.09 -0.04 1.46 1.71 1c07A12 LYS 26 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 1c07A12 LYS 26 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 1c07A12 LYS 26 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 1c07A12 LYS 26 HE3 0.03 0.01 -0.06 -0.04 2.99 2.93 1c07A12 THR 27 H 0.02 0.33 -0.22 -0.55 8.28 7.87 1c07A12 THR 27 HA -0.06 0.10 0.49 -0.75 4.39 4.17 1c07A12 THR 27 HB -0.41 -0.07 0.09 -0.04 4.32 3.89 1c07A12 THR 27 HG23 -0.31 -0.02 -0.10 -0.04 1.22 0.75 1c07A12 ASP 28 H -0.43 0.69 0.10 -0.55 8.40 8.21 1c07A12 ASP 28 HA -0.23 -0.12 0.34 -0.75 4.63 3.86 1c07A12 ASP 28 HB2 -0.74 -0.07 -0.03 -0.04 2.71 1.83 1c07A12 ASP 28 HB3 -0.22 0.35 0.18 -0.04 2.70 2.96 1c07A12 LYS 29 H -0.08 0.22 0.37 -0.55 8.42 8.38 1c07A12 LYS 29 HA -0.02 0.22 0.47 -0.75 4.32 4.24 1c07A12 LYS 29 HB2 -0.04 -0.07 0.21 -0.04 1.87 1.93 1c07A12 LYS 29 HB3 -0.02 -0.01 0.02 -0.04 1.79 1.74 1c07A12 LYS 29 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.41 1c07A12 LYS 29 HG3 -0.01 0.06 -0.02 -0.04 1.46 1.45 1c07A12 LYS 29 HD2 -0.05 0.20 -0.13 -0.04 1.69 1.68 1c07A12 LYS 29 HD3 -0.04 -0.17 0.11 -0.04 1.68 1.54 1c07A12 LYS 29 HE2 -0.01 0.04 0.09 -0.04 2.99 3.07 1c07A12 LYS 29 HE3 -0.01 -0.10 0.05 -0.04 2.99 2.88 1c07A12 ASP 30 H -0.01 0.00 -0.11 -0.55 8.40 7.74 1c07A12 ASP 30 HA 0.01 0.24 0.63 -0.75 4.63 4.75 1c07A12 ASP 30 HB2 0.02 0.08 0.12 -0.04 2.71 2.89 1c07A12 ASP 30 HB3 0.01 -0.03 0.08 -0.04 2.70 2.71 1c07A12 MET 31 H 0.02 0.22 -0.69 -0.55 8.47 7.48 1c07A12 MET 31 HA 0.06 0.05 0.25 -0.75 4.52 4.13 1c07A12 MET 31 HB2 0.04 0.22 -0.06 -0.04 2.15 2.31 1c07A12 MET 31 HB3 0.05 -0.03 0.15 -0.04 2.03 2.15 1c07A12 MET 31 HG2 0.03 0.01 -0.03 -0.04 2.63 2.60 1c07A12 MET 31 HG3 0.03 0.03 -0.33 -0.04 2.56 2.24 1c07A12 MET 31 HE3 0.02 0.06 -0.09 -0.04 2.10 2.04 1c07A12 ASP 32 H 0.09 -0.06 -0.42 -0.55 8.40 7.47 1c07A12 ASP 32 HA 0.11 0.30 0.77 -0.75 4.63 5.06 1c07A12 ASP 32 HB2 0.13 0.05 0.08 -0.04 2.71 2.93 1c07A12 ASP 32 HB3 0.09 0.12 -0.15 -0.04 2.70 2.71 1c07A12 GLY 33 H 0.17 0.13 -0.29 -0.55 8.43 7.90 1c07A12 GLY 33 HA2 0.40 0.03 0.26 -0.51 4.01 4.19 1c07A12 GLY 33 HA3 0.13 0.08 0.31 -0.51 4.01 4.01 1c07A12 PHE 34 H 0.25 -0.12 -0.85 -0.55 8.34 7.07 1c07A12 PHE 34 HA 0.30 0.25 0.51 -0.75 4.62 4.92 1c07A12 PHE 34 HB2 0.10 0.32 -0.23 -0.04 3.15 3.30 1c07A12 PHE 34 HB3 0.09 -0.11 -0.06 -0.04 3.06 2.94 1c07A12 PHE 34 HD2 0.11 -0.00 -0.33 -0.04 7.28 7.01 1c07A12 PHE 34 HE2 0.03 0.00 -0.19 -0.04 7.38 7.19 1c07A12 PHE 34 HZ 0.02 0.01 -0.05 -0.04 7.32 7.26 1c07A12 VAL 35 H -0.08 0.59 0.14 -0.55 8.24 8.35 1c07A12 VAL 35 HA -0.08 0.01 0.70 -0.75 4.13 4.00 1c07A12 VAL 35 HB -0.60 -0.00 -0.20 -0.04 2.12 1.28 1c07A12 VAL 35 HG13 -0.66 0.03 0.13 -0.04 0.97 0.42 1c07A12 VAL 35 HG23 -0.28 0.05 -0.20 -0.04 0.95 0.48 1c07A12 SER 36 H 0.01 0.14 0.24 -0.55 8.46 8.30 1c07A12 SER 36 HA 0.24 0.14 0.65 -0.75 4.49 4.77 1c07A12 SER 36 HB2 -0.15 -0.03 0.12 -0.04 3.95 3.86 1c07A12 SER 36 HB3 0.01 0.16 0.11 -0.04 3.93 4.17 1c07A12 GLY 37 H -1.17 0.31 0.16 -0.55 8.43 7.18 1c07A12 GLY 37 HA2 -0.38 0.06 0.22 -0.51 4.01 3.40 1c07A12 GLY 37 HA3 -0.82 0.11 0.28 -0.51 4.01 3.07 1c07A12 LEU 38 H -0.25 -0.05 -0.78 -0.55 8.37 6.74 1c07A12 LEU 38 HA -0.11 0.08 0.36 -0.75 4.35 3.92 1c07A12 LEU 38 HB2 -0.11 -0.11 0.08 -0.04 1.64 1.45 1c07A12 LEU 38 HB3 -0.07 0.07 -0.02 -0.04 1.64 1.57 1c07A12 LEU 38 HG -0.08 0.05 0.04 -0.04 1.64 1.61 1c07A12 LEU 38 HD13 -0.16 -0.02 -0.05 -0.04 0.93 0.66 1c07A12 LEU 38 HD23 -0.08 0.01 0.02 -0.04 0.89 0.80 1c07A12 GLU 39 H -0.10 0.22 -0.00 -0.55 8.60 8.17 1c07A12 GLU 39 HA -0.05 0.14 0.60 -0.75 4.29 4.23 1c07A12 GLU 39 HB2 -0.12 -0.15 0.20 -0.04 2.09 1.97 1c07A12 GLU 39 HB3 -0.08 0.26 0.22 -0.04 1.99 2.35 1c07A12 GLU 39 HG2 -0.05 0.09 0.13 -0.04 2.34 2.46 1c07A12 GLU 39 HG3 -0.06 -0.12 0.12 -0.04 2.34 2.24 1c07A12 VAL 40 H -0.14 0.23 -0.08 -0.55 8.24 7.71 1c07A12 VAL 40 HA -0.10 0.06 0.28 -0.75 4.13 3.61 1c07A12 VAL 40 HB -0.61 -0.02 -0.02 -0.04 2.12 1.42 1c07A12 VAL 40 HG13 0.06 0.01 -0.31 -0.04 0.97 0.68 1c07A12 VAL 40 HG23 -0.24 -0.00 -0.10 -0.04 0.95 0.56 1c07A12 ARG 41 H -0.04 0.16 -1.12 -0.55 8.46 6.91 1c07A12 ARG 41 HA 0.11 -0.05 0.33 -0.75 4.34 3.97 1c07A12 ARG 41 HB2 -0.04 0.27 0.20 -0.04 1.90 2.28 1c07A12 ARG 41 HB3 -0.00 -0.11 0.16 -0.04 1.80 1.80 1c07A12 ARG 41 HG2 -0.00 -0.10 -0.00 -0.04 1.67 1.53 1c07A12 ARG 41 HG3 -0.08 0.04 -0.02 -0.04 1.67 1.57 1c07A12 ARG 41 HD2 -0.07 0.00 0.02 -0.04 3.22 3.13 1c07A12 ARG 41 HD3 -0.03 -0.02 -0.00 -0.04 3.22 3.12 1c07A12 GLU 42 H 0.02 0.31 0.03 -0.55 8.60 8.41 1c07A12 GLU 42 HA 0.05 -0.00 0.31 -0.75 4.29 3.90 1c07A12 GLU 42 HB2 0.01 0.08 0.18 -0.04 2.09 2.32 1c07A12 GLU 42 HB3 0.03 0.05 -0.06 -0.04 1.99 1.97 1c07A12 GLU 42 HG2 0.03 -0.01 0.07 -0.04 2.34 2.39 1c07A12 GLU 42 HG3 0.01 -0.01 0.08 -0.04 2.34 2.37 1c07A12 ILE 43 H 0.05 0.14 -0.83 -0.55 8.25 7.05 1c07A12 ILE 43 HA 0.10 0.02 0.36 -0.75 4.18 3.90 1c07A12 ILE 43 HB 0.02 -0.01 0.11 -0.04 1.89 1.97 1c07A12 ILE 43 HG12 0.11 -0.00 -0.03 -0.04 1.49 1.53 1c07A12 ILE 43 HG13 0.06 0.03 -0.08 -0.04 1.21 1.18 1c07A12 ILE 43 HG23 0.14 -0.02 -0.13 -0.04 0.93 0.88 1c07A12 ILE 43 HD13 0.16 -0.02 -0.16 -0.04 0.88 0.81 1c07A12 PHE 44 H 0.15 1.02 0.25 -0.55 8.34 9.20 1c07A12 PHE 44 HA 0.19 0.00 0.49 -0.75 4.62 4.54 1c07A12 PHE 44 HB2 0.06 0.15 0.17 -0.04 3.15 3.48 1c07A12 PHE 44 HB3 0.06 -0.07 -0.06 -0.04 3.06 2.95 1c07A12 PHE 44 HD2 0.09 -0.01 -0.07 -0.04 7.28 7.26 1c07A12 PHE 44 HE2 -0.30 -0.04 -0.10 -0.04 7.38 6.89 1c07A12 PHE 44 HZ -0.53 -0.08 -0.03 -0.04 7.32 6.64 1c07A12 LEU 45 H 0.19 1.08 0.01 -0.55 8.37 9.10 1c07A12 LEU 45 HA 0.10 -0.02 0.27 -0.75 4.35 3.95 1c07A12 LEU 45 HB2 0.08 0.13 -0.01 -0.04 1.64 1.81 1c07A12 LEU 45 HB3 0.06 -0.03 -0.00 -0.04 1.64 1.62 1c07A12 LEU 45 HG 0.10 0.10 -0.18 -0.04 1.64 1.62 1c07A12 LEU 45 HD13 0.03 -0.03 -0.24 -0.04 0.93 0.65 1c07A12 LEU 45 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 1c07A12 LYS 46 H 0.15 0.31 -1.02 -0.55 8.42 7.30 1c07A12 LYS 46 HA 0.08 0.01 0.43 -0.75 4.32 4.08 1c07A12 LYS 46 HB2 0.14 0.40 0.15 -0.04 1.87 2.51 1c07A12 LYS 46 HB3 0.09 -0.10 0.05 -0.04 1.79 1.79 1c07A12 LYS 46 HG2 0.06 -0.11 0.03 -0.04 1.46 1.40 1c07A12 LYS 46 HG3 0.08 0.21 0.08 -0.04 1.46 1.79 1c07A12 LYS 46 HD2 0.09 0.04 0.13 -0.04 1.69 1.91 1c07A12 LYS 46 HD3 0.06 -0.09 0.01 -0.04 1.68 1.62 1c07A12 LYS 46 HE2 0.05 0.09 -0.16 -0.04 2.99 2.93 1c07A12 LYS 46 HE3 0.05 -0.10 -0.21 -0.04 2.99 2.69 1c07A12 THR 47 H 0.20 0.90 -0.17 -0.55 8.28 8.66 1c07A12 THR 47 HA 0.15 -0.01 0.35 -0.75 4.39 4.13 1c07A12 THR 47 HB 0.17 -0.08 0.04 -0.04 4.32 4.41 1c07A12 THR 47 HG23 0.45 -0.01 0.13 -0.04 1.22 1.76 1c07A12 GLY 48 H 0.09 0.31 -0.68 -0.55 8.43 7.60 1c07A12 GLY 48 HA2 0.05 0.01 0.25 -0.51 4.01 3.80 1c07A12 GLY 48 HA3 0.05 0.08 0.46 -0.51 4.01 4.10 1c07A12 LEU 49 H 0.07 0.02 -0.28 -0.55 8.37 7.64 1c07A12 LEU 49 HA 0.02 0.22 0.64 -0.75 4.35 4.48 1c07A12 LEU 49 HB2 0.04 -0.05 -0.12 -0.04 1.64 1.46 1c07A12 LEU 49 HB3 0.00 -0.03 -0.11 -0.04 1.64 1.45 1c07A12 LEU 49 HG 0.01 0.04 -0.07 -0.04 1.64 1.59 1c07A12 LEU 49 HD13 0.05 0.02 -0.62 -0.04 0.93 0.34 1c07A12 LEU 49 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.75 1c07A12 PRO 50 HA 0.01 0.15 0.48 -0.51 4.44 4.56 1c07A12 PRO 50 HB2 -0.01 -0.16 0.04 -0.04 2.28 2.11 1c07A12 PRO 50 HB3 -0.00 0.14 0.10 -0.04 2.02 2.22 1c07A12 PRO 50 HG2 -0.01 -0.19 0.14 -0.04 2.03 1.92 1c07A12 PRO 50 HG3 -0.01 0.16 0.10 -0.04 2.03 2.24 1c07A12 PRO 50 HD2 -0.00 0.09 0.17 -0.04 3.68 3.90 1c07A12 PRO 50 HD3 0.00 0.30 0.19 -0.04 3.65 4.11 1c07A12 SER 51 H 0.00 0.22 0.15 -0.55 8.46 8.29 1c07A12 SER 51 HA -0.00 0.09 0.30 -0.75 4.49 4.12 1c07A12 SER 51 HB2 -0.01 0.07 0.16 -0.04 3.95 4.14 1c07A12 SER 51 HB3 -0.01 -0.04 0.09 -0.04 3.93 3.93 1c07A12 THR 52 H -0.01 0.09 -0.25 -0.55 8.28 7.57 1c07A12 THR 52 HA 0.00 0.06 0.37 -0.75 4.39 4.06 1c07A12 THR 52 HB -0.02 -0.04 0.08 -0.04 4.32 4.30 1c07A12 THR 52 HG23 -0.03 0.02 -0.12 -0.04 1.22 1.05 1c07A12 LEU 53 H -0.01 0.10 -0.18 -0.55 8.37 7.74 1c07A12 LEU 53 HA 0.04 0.07 0.35 -0.75 4.35 4.05 1c07A12 LEU 53 HB2 -0.02 -0.00 0.12 -0.04 1.64 1.70 1c07A12 LEU 53 HB3 -0.01 0.13 0.11 -0.04 1.64 1.83 1c07A12 LEU 53 HG 0.02 -0.06 -0.13 -0.04 1.64 1.42 1c07A12 LEU 53 HD13 -0.00 0.03 0.04 -0.04 0.93 0.96 1c07A12 LEU 53 HD23 -0.02 0.01 -0.11 -0.04 0.89 0.73 1c07A12 LEU 54 H -0.02 0.50 -0.39 -0.55 8.37 7.91 1c07A12 LEU 54 HA -0.20 0.04 0.33 -0.75 4.35 3.77 1c07A12 LEU 54 HB2 -0.03 0.14 0.06 -0.04 1.64 1.77 1c07A12 LEU 54 HB3 -0.07 -0.06 -0.08 -0.04 1.64 1.38 1c07A12 LEU 54 HG -0.06 0.02 -0.22 -0.04 1.64 1.33 1c07A12 LEU 54 HD13 0.07 -0.00 -0.36 -0.04 0.93 0.60 1c07A12 LEU 54 HD23 -0.40 0.00 -0.11 -0.04 0.89 0.34 1c07A12 ALA 55 H 0.00 0.62 -0.08 -0.55 8.40 8.40 1c07A12 ALA 55 HA 0.04 -0.04 0.42 -0.75 4.34 4.01 1c07A12 ALA 55 HB3 0.00 0.03 0.13 -0.04 1.41 1.52 1c07A12 HIS 56 H 0.12 0.81 -0.10 -0.55 8.41 8.70 1c07A12 HIS 56 HA 0.03 0.00 0.45 -0.75 4.63 4.36 1c07A12 HIS 56 HB2 -0.02 -0.08 0.05 -0.04 3.26 3.17 1c07A12 HIS 56 HB3 -0.03 0.06 0.17 -0.04 3.20 3.36 1c07A12 HIS 56 HD2 -0.05 -0.03 -0.11 -0.04 6.97 6.74 1c07A12 HIS 56 HE1 -0.12 0.02 0.11 -0.04 7.75 7.71 1c07A12 ILE 57 H 0.02 0.64 -0.20 -0.55 8.25 8.17 1c07A12 ILE 57 HA -0.19 0.08 0.42 -0.75 4.18 3.74 1c07A12 ILE 57 HB -0.16 0.04 0.22 -0.04 1.89 1.94 1c07A12 ILE 57 HG12 -0.05 -0.02 -0.01 -0.04 1.49 1.37 1c07A12 ILE 57 HG13 0.05 0.12 0.01 -0.04 1.21 1.35 1c07A12 ILE 57 HG23 -0.33 -0.04 -0.08 -0.04 0.93 0.44 1c07A12 ILE 57 HD13 -0.10 -0.04 -0.22 -0.04 0.88 0.48 1c07A12 TRP 58 H 0.12 0.41 -0.51 -0.55 7.97 7.44 1c07A12 TRP 58 HA -0.06 -0.03 0.43 -0.75 4.62 4.21 1c07A12 TRP 58 HB2 -0.07 0.00 0.09 -0.04 3.23 3.22 1c07A12 TRP 58 HB3 -0.06 0.32 0.27 -0.04 3.23 3.72 1c07A12 TRP 58 HD1 -0.02 0.09 -0.15 -0.04 7.22 7.10 1c07A12 TRP 58 HE1 0.01 -0.02 -0.13 -0.04 10.20 10.01 1c07A12 TRP 58 HE3 0.08 0.07 -0.06 -0.04 7.59 7.64 1c07A12 TRP 58 HZ2 0.03 0.06 -0.58 -0.04 7.44 6.91 1c07A12 TRP 58 HZ3 -0.10 0.03 -0.20 -0.04 7.13 6.82 1c07A12 TRP 58 HH2 0.01 0.15 0.10 -0.04 7.19 7.41 1c07A12 SER 59 H 0.12 0.49 -0.12 -0.55 8.46 8.40 1c07A12 SER 59 HA -0.11 -0.00 0.44 -0.75 4.49 4.07 1c07A12 SER 59 HB2 -0.02 0.18 0.15 -0.04 3.95 4.23 1c07A12 SER 59 HB3 -0.00 -0.01 0.02 -0.04 3.93 3.90 1c07A12 LEU 60 H -0.17 0.31 -0.51 -0.55 8.37 7.44 1c07A12 LEU 60 HA -0.10 -0.03 0.27 -0.75 4.35 3.74 1c07A12 LEU 60 HB2 -0.21 0.03 0.10 -0.04 1.64 1.52 1c07A12 LEU 60 HB3 -0.09 -0.06 -0.06 -0.04 1.64 1.38 1c07A12 LEU 60 HG -0.49 0.09 0.01 -0.04 1.64 1.22 1c07A12 LEU 60 HD13 -0.24 -0.03 -0.16 -0.04 0.93 0.46 1c07A12 LEU 60 HD23 -0.05 -0.03 -0.50 -0.04 0.89 0.27 1c07A12 CYS 61 H -0.21 0.17 -0.84 -0.55 8.50 7.08 1c07A12 CYS 61 HA -0.04 0.13 0.85 -0.75 4.58 4.77 1c07A12 CYS 61 HB2 -0.00 0.04 0.26 -0.04 2.97 3.23 1c07A12 CYS 61 HB3 -0.06 0.09 -0.07 -0.04 2.97 2.89 1c07A12 ASP 62 H -0.48 0.85 0.17 -0.55 8.40 8.40 1c07A12 ASP 62 HA -0.37 -0.09 0.49 -0.75 4.63 3.91 1c07A12 ASP 62 HB2 -1.38 0.16 0.12 -0.04 2.71 1.57 1c07A12 ASP 62 HB3 -0.33 0.02 0.23 -0.04 2.70 2.58 1c07A12 THR 63 H -0.10 0.98 0.24 -0.55 8.28 8.85 1c07A12 THR 63 HA -0.05 0.11 0.29 -0.75 4.39 3.99 1c07A12 THR 63 HB -0.05 0.01 -0.03 -0.04 4.32 4.21 1c07A12 THR 63 HG23 -0.04 0.03 -0.05 -0.04 1.22 1.11 1c07A12 LYS 64 H -0.00 -0.00 -0.29 -0.55 8.42 7.57 1c07A12 LYS 64 HA 0.05 0.13 0.35 -0.75 4.32 4.09 1c07A12 LYS 64 HB2 0.21 -0.12 0.07 -0.04 1.87 1.98 1c07A12 LYS 64 HB3 0.28 -0.02 -0.05 -0.04 1.79 1.96 1c07A12 LYS 64 HG2 0.39 0.01 0.01 -0.04 1.46 1.83 1c07A12 LYS 64 HG3 0.11 0.11 0.04 -0.04 1.46 1.68 1c07A12 LYS 64 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.60 1c07A12 LYS 64 HD3 -0.05 -0.14 0.04 -0.04 1.68 1.49 1c07A12 LYS 64 HE2 -0.07 -0.06 0.01 -0.04 2.99 2.83 1c07A12 LYS 64 HE3 0.01 0.08 -0.01 -0.04 2.99 3.02 1c07A12 ASP 65 H -0.01 0.46 -0.72 -0.55 8.40 7.58 1c07A12 ASP 65 HA 0.02 0.01 0.30 -0.75 4.63 4.20 1c07A12 ASP 65 HB2 0.01 -0.06 0.13 -0.04 2.71 2.75 1c07A12 ASP 65 HB3 0.00 0.10 -0.06 -0.04 2.70 2.70 1c07A12 CYS 66 H 0.04 -0.12 -0.19 -0.55 8.50 7.68 1c07A12 CYS 66 HA -0.03 0.28 0.91 -0.75 4.58 4.99 1c07A12 CYS 66 HB2 -0.07 -0.02 -0.16 -0.04 2.97 2.68 1c07A12 CYS 66 HB3 -0.33 -0.12 -0.11 -0.04 2.97 2.38 1c07A12 GLY 67 H 0.11 -0.03 0.11 -0.55 8.43 8.08 1c07A12 GLY 67 HA2 0.23 0.03 0.29 -0.51 4.01 4.05 1c07A12 GLY 67 HA3 0.07 0.26 0.86 -0.51 4.01 4.69 1c07A12 LYS 68 H 0.09 -0.00 -0.03 -0.55 8.42 7.92 1c07A12 LYS 68 HA 0.67 0.11 0.79 -0.75 4.32 5.14 1c07A12 LYS 68 HB2 -0.34 0.02 -0.18 -0.04 1.87 1.32 1c07A12 LYS 68 HB3 0.44 -0.06 -0.34 -0.04 1.79 1.78 1c07A12 LYS 68 HG2 0.09 -0.01 -0.24 -0.04 1.46 1.26 1c07A12 LYS 68 HG3 -0.06 -0.01 -0.50 -0.04 1.46 0.85 1c07A12 LYS 68 HD2 -0.26 0.04 -0.14 -0.04 1.69 1.29 1c07A12 LYS 68 HD3 0.08 0.09 -0.12 -0.04 1.68 1.68 1c07A12 LYS 68 HE2 -0.03 0.03 -0.05 -0.04 2.99 2.91 1c07A12 LYS 68 HE3 -0.01 -0.06 -0.06 -0.04 2.99 2.82 1c07A12 LEU 69 H 0.58 0.37 -0.13 -0.55 8.37 8.65 1c07A12 LEU 69 HA -0.23 0.11 0.86 -0.75 4.35 4.34 1c07A12 LEU 69 HB2 0.31 0.25 0.15 -0.04 1.64 2.31 1c07A12 LEU 69 HB3 -0.08 -0.06 0.13 -0.04 1.64 1.58 1c07A12 LEU 69 HG -1.74 0.01 -0.11 -0.04 1.64 -0.25 1c07A12 LEU 69 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.83 1c07A12 LEU 69 HD23 -0.16 0.06 -0.37 -0.04 0.89 0.38 1c07A12 SER 70 H -0.02 0.09 0.08 -0.55 8.46 8.06 1c07A12 SER 70 HA -0.69 0.35 0.59 -0.75 4.49 3.99 1c07A12 SER 70 HB2 -0.30 -0.02 0.14 -0.04 3.95 3.73 1c07A12 SER 70 HB3 -0.26 -0.13 0.04 -0.04 3.93 3.54 1c07A12 LYS 71 H -0.51 0.23 0.18 -0.55 8.42 7.77 1c07A12 LYS 71 HA -1.28 0.10 0.37 -0.75 4.32 2.76 1c07A12 LYS 71 HB2 -0.36 0.02 0.28 -0.04 1.87 1.76 1c07A12 LYS 71 HB3 -0.26 0.04 0.21 -0.04 1.79 1.74 1c07A12 LYS 71 HG2 -1.53 -0.02 0.08 -0.04 1.46 -0.05 1c07A12 LYS 71 HG3 -0.43 0.06 0.11 -0.04 1.46 1.15 1c07A12 LYS 71 HD2 -0.19 0.04 0.05 -0.04 1.69 1.55 1c07A12 LYS 71 HD3 -0.27 -0.02 0.06 -0.04 1.68 1.41 1c07A12 LYS 71 HE2 -0.21 -0.02 0.04 -0.04 2.99 2.76 1c07A12 LYS 71 HE3 -0.29 -0.03 -0.01 -0.04 2.99 2.63 1c07A12 ASP 72 H -0.12 0.18 0.11 -0.55 8.40 8.03 1c07A12 ASP 72 HA 0.31 0.07 0.37 -0.75 4.63 4.62 1c07A12 ASP 72 HB2 -0.13 -0.02 0.05 -0.04 2.71 2.57 1c07A12 ASP 72 HB3 -0.21 0.13 0.08 -0.04 2.70 2.66 1c07A12 GLN 73 H -0.04 -0.08 -0.80 -0.55 8.47 7.01 1c07A12 GLN 73 HA 0.02 0.17 0.44 -0.75 4.36 4.23 1c07A12 GLN 73 HB2 -0.03 0.02 0.01 -0.04 2.15 2.10 1c07A12 GLN 73 HB3 -0.08 0.04 0.08 -0.04 2.02 2.02 1c07A12 GLN 73 HG2 -0.08 -0.05 0.07 -0.04 2.40 2.30 1c07A12 GLN 73 HG3 -0.05 -0.11 0.16 -0.04 2.39 2.35 1c07A12 GLN 73 HE21 -0.14 0.08 -0.03 -0.04 6.97 6.84 1c07A12 GLN 73 HE22 -0.14 -0.05 -0.02 -0.04 7.69 7.44 1c07A12 PHE 74 H 0.28 0.79 -0.11 -0.55 8.34 8.75 1c07A12 PHE 74 HA 0.02 -0.02 0.43 -0.75 4.62 4.29 1c07A12 PHE 74 HB2 0.38 0.13 0.09 -0.04 3.15 3.71 1c07A12 PHE 74 HB3 0.35 0.04 0.12 -0.04 3.06 3.54 1c07A12 PHE 74 HD2 0.18 -0.03 0.06 -0.04 7.28 7.45 1c07A12 PHE 74 HE2 -0.86 0.01 -0.12 -0.04 7.38 6.36 1c07A12 PHE 74 HZ -0.26 0.04 -0.07 -0.04 7.32 7.00 1c07A12 ALA 75 H 0.27 0.36 -0.17 -0.55 8.40 8.30 1c07A12 ALA 75 HA -0.05 -0.04 0.32 -0.75 4.34 3.83 1c07A12 ALA 75 HB3 0.22 0.01 0.09 -0.04 1.41 1.70 1c07A12 LEU 76 H 0.19 0.27 -0.95 -0.55 8.37 7.33 1c07A12 LEU 76 HA 0.22 0.02 0.51 -0.75 4.35 4.34 1c07A12 LEU 76 HB2 0.16 0.08 0.23 -0.04 1.64 2.07 1c07A12 LEU 76 HB3 0.06 -0.02 0.25 -0.04 1.64 1.89 1c07A12 LEU 76 HG 0.06 0.05 0.12 -0.04 1.64 1.84 1c07A12 LEU 76 HD13 0.15 -0.03 0.00 -0.04 0.93 1.01 1c07A12 LEU 76 HD23 0.27 -0.02 0.02 -0.04 0.89 1.12 1c07A12 ALA 77 H 0.10 0.31 0.02 -0.55 8.40 8.28 1c07A12 ALA 77 HA -0.04 0.17 0.36 -0.75 4.34 4.08 1c07A12 ALA 77 HB3 0.03 0.05 0.06 -0.04 1.41 1.52 1c07A12 PHE 78 H -0.09 0.41 -0.10 -0.55 8.34 8.01 1c07A12 PHE 78 HA 0.09 0.00 0.33 -0.75 4.62 4.30 1c07A12 PHE 78 HB2 -0.92 0.09 0.02 -0.04 3.15 2.30 1c07A12 PHE 78 HB3 -1.15 -0.02 -0.08 -0.04 3.06 1.77 1c07A12 PHE 78 HD2 -0.67 -0.03 -0.07 -0.04 7.28 6.47 1c07A12 PHE 78 HE2 -1.04 0.01 -0.09 -0.04 7.38 6.22 1c07A12 PHE 78 HZ -0.29 0.00 -0.10 -0.04 7.32 6.89 1c07A12 HIS 79 H 0.16 0.32 -0.70 -0.55 8.41 7.64 1c07A12 HIS 79 HA 0.07 -0.06 0.30 -0.75 4.63 4.19 1c07A12 HIS 79 HB2 0.03 0.01 0.06 -0.04 3.26 3.33 1c07A12 HIS 79 HB3 0.05 0.41 0.09 -0.04 3.20 3.71 1c07A12 HIS 79 HD2 0.02 -0.08 0.08 -0.04 6.97 6.95 1c07A12 HIS 79 HE1 0.05 -0.05 -0.02 -0.04 7.75 7.68 1c07A12 LEU 80 H 0.03 0.65 -0.52 -0.55 8.37 7.98 1c07A12 LEU 80 HA -0.18 0.09 0.57 -0.75 4.35 4.07 1c07A12 LEU 80 HB2 -0.06 0.02 0.03 -0.04 1.64 1.59 1c07A12 LEU 80 HB3 -0.05 -0.05 0.05 -0.04 1.64 1.55 1c07A12 LEU 80 HG 0.02 0.26 0.18 -0.04 1.64 2.06 1c07A12 LEU 80 HD13 -0.05 -0.02 -0.06 -0.04 0.93 0.76 1c07A12 LEU 80 HD23 -0.01 -0.03 -0.14 -0.04 0.89 0.66 1c07A12 ILE 81 H 0.06 0.32 -0.09 -0.55 8.25 7.99 1c07A12 ILE 81 HA 0.04 0.10 0.47 -0.75 4.18 4.03 1c07A12 ILE 81 HB 0.32 -0.01 0.23 -0.04 1.89 2.38 1c07A12 ILE 81 HG12 0.10 0.22 -0.14 -0.04 1.49 1.62 1c07A12 ILE 81 HG13 0.39 -0.05 -0.10 -0.04 1.21 1.41 1c07A12 ILE 81 HG23 0.24 -0.01 -0.03 -0.04 0.93 1.10 1c07A12 ILE 81 HD13 -0.18 -0.00 -0.19 -0.04 0.88 0.46 1c07A12 SER 82 H 0.14 0.65 0.09 -0.55 8.46 8.80 1c07A12 SER 82 HA 0.08 -0.02 0.36 -0.75 4.49 4.16 1c07A12 SER 82 HB2 0.08 0.13 -0.01 -0.04 3.95 4.11 1c07A12 SER 82 HB3 0.08 -0.05 0.06 -0.04 3.93 3.98 1c07A12 GLN 83 H -0.02 0.21 -1.03 -0.55 8.47 7.09 1c07A12 GLN 83 HA -0.01 -0.02 0.48 -0.75 4.36 4.06 1c07A12 GLN 83 HB2 -0.11 0.14 -0.00 -0.04 2.15 2.14 1c07A12 GLN 83 HB3 -0.05 0.11 -0.18 -0.04 2.02 1.86 1c07A12 GLN 83 HG2 -0.04 -0.05 0.01 -0.04 2.40 2.28 1c07A12 GLN 83 HG3 -0.04 -0.08 0.01 -0.04 2.39 2.25 1c07A12 GLN 83 HE21 -0.02 -0.06 0.00 -0.04 6.97 6.85 1c07A12 GLN 83 HE22 -0.08 -0.03 -0.00 -0.04 7.69 7.54 1c07A12 LYS 84 H 0.01 0.65 -0.13 -0.55 8.42 8.40 1c07A12 LYS 84 HA 0.01 0.15 0.58 -0.75 4.32 4.30 1c07A12 LYS 84 HB2 0.01 0.10 0.20 -0.04 1.87 2.13 1c07A12 LYS 84 HB3 0.03 -0.04 -0.03 -0.04 1.79 1.71 1c07A12 LYS 84 HG2 0.00 0.39 0.03 -0.04 1.46 1.84 1c07A12 LYS 84 HG3 0.01 -0.16 0.00 -0.04 1.46 1.27 1c07A12 LYS 84 HD2 0.01 -0.02 0.05 -0.04 1.69 1.70 1c07A12 LYS 84 HD3 0.00 0.16 0.00 -0.04 1.68 1.81 1c07A12 LYS 84 HE2 0.01 -0.09 0.00 -0.04 2.99 2.87 1c07A12 LYS 84 HE3 0.01 -0.02 0.03 -0.04 2.99 2.96 1c07A12 LEU 85 H 0.04 0.38 -0.03 -0.55 8.37 8.21 1c07A12 LEU 85 HA 0.03 0.17 0.53 -0.75 4.35 4.33 1c07A12 LEU 85 HB2 0.05 -0.14 0.11 -0.04 1.64 1.62 1c07A12 LEU 85 HB3 0.05 0.03 0.03 -0.04 1.64 1.71 1c07A12 LEU 85 HG 0.08 0.18 -0.15 -0.04 1.64 1.70 1c07A12 LEU 85 HD13 0.11 -0.02 -0.03 -0.04 0.93 0.95 1c07A12 LEU 85 HD23 0.06 0.01 -0.11 -0.04 0.89 0.81 1c07A12 ILE 86 H 0.03 0.22 0.07 -0.55 8.25 8.03 1c07A12 ILE 86 HA 0.02 0.10 0.53 -0.75 4.18 4.07 1c07A12 ILE 86 HB 0.02 0.02 0.21 -0.04 1.89 2.10 1c07A12 ILE 86 HG12 0.01 0.00 0.00 -0.04 1.49 1.47 1c07A12 ILE 86 HG13 0.01 -0.06 0.02 -0.04 1.21 1.15 1c07A12 ILE 86 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 1c07A12 ILE 86 HD13 0.01 0.00 0.02 -0.04 0.88 0.87 1c07A12 LYS 87 H 0.01 0.15 -0.09 -0.55 8.42 7.94 1c07A12 LYS 87 HA 0.01 0.10 0.69 -0.75 4.32 4.37 1c07A12 LYS 87 HB2 0.01 -0.04 0.23 -0.04 1.87 2.02 1c07A12 LYS 87 HB3 0.00 -0.03 0.11 -0.04 1.79 1.84 1c07A12 LYS 87 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 1c07A12 LYS 87 HG3 0.01 0.01 0.08 -0.04 1.46 1.52 1c07A12 LYS 87 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.59 1c07A12 LYS 87 HD3 0.01 0.07 -0.28 -0.04 1.68 1.44 1c07A12 LYS 87 HE2 0.01 -0.04 -0.07 -0.04 2.99 2.86 1c07A12 LYS 87 HE3 0.01 0.06 -0.01 -0.04 2.99 3.01 1c07A12 GLY 88 H 0.01 -0.00 -0.37 -0.55 8.43 7.53 1c07A12 GLY 88 HA2 0.01 0.29 0.44 -0.51 4.01 4.24 1c07A12 GLY 88 HA3 0.01 0.03 0.57 -0.51 4.01 4.11 1c07A12 ILE 89 H 0.00 0.29 -0.15 -0.55 8.25 7.84 1c07A12 ILE 89 HA 0.00 -0.01 0.36 -0.75 4.18 3.77 1c07A12 ILE 89 HB -0.01 0.00 0.04 -0.04 1.89 1.88 1c07A12 ILE 89 HG12 0.00 -0.05 0.02 -0.04 1.49 1.43 1c07A12 ILE 89 HG13 0.00 0.06 -0.07 -0.04 1.21 1.15 1c07A12 ILE 89 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.83 1c07A12 ILE 89 HD13 0.00 -0.01 0.02 -0.04 0.88 0.85 1c07A12 ASP 90 H 0.00 0.02 0.12 -0.55 8.40 8.00 1c07A12 ASP 90 HA -0.00 0.18 0.74 -0.75 4.63 4.79 1c07A12 ASP 90 HB2 -0.00 -0.10 0.10 -0.04 2.71 2.66 1c07A12 ASP 90 HB3 -0.02 0.11 0.01 -0.04 2.70 2.77 1c07A12 PRO 91 HA 0.03 0.08 0.45 -0.51 4.44 4.49 1c07A12 PRO 91 HB2 0.25 0.18 -0.05 -0.04 2.28 2.61 1c07A12 PRO 91 HB3 0.06 -0.03 0.05 -0.04 2.02 2.06 1c07A12 PRO 91 HG2 0.06 0.02 0.05 -0.04 2.03 2.12 1c07A12 PRO 91 HG3 0.14 -0.03 0.05 -0.04 2.03 2.15 1c07A12 PRO 91 HD2 -0.02 0.04 0.20 -0.04 3.68 3.86 1c07A12 PRO 91 HD3 0.01 0.17 0.18 -0.04 3.65 3.97 1c07A12 PRO 92 HA 0.11 0.05 0.37 -0.51 4.44 4.45 1c07A12 PRO 92 HB2 0.10 0.03 0.01 -0.04 2.28 2.38 1c07A12 PRO 92 HB3 0.08 -0.01 0.08 -0.04 2.02 2.13 1c07A12 PRO 92 HG2 0.05 0.13 -0.10 -0.04 2.03 2.07 1c07A12 PRO 92 HG3 0.06 -0.02 0.02 -0.04 2.03 2.05 1c07A12 PRO 92 HD2 0.03 0.08 0.14 -0.04 3.68 3.89 1c07A12 PRO 92 HD3 0.02 0.17 0.18 -0.04 3.65 3.98 1c07A12 HIS 93 H 0.24 0.03 0.10 -0.55 8.41 8.24 1c07A12 HIS 93 HA 0.17 0.07 0.39 -0.75 4.63 4.51 1c07A12 HIS 93 HB2 0.05 -0.02 0.22 -0.04 3.26 3.47 1c07A12 HIS 93 HB3 0.05 -0.04 0.15 -0.04 3.20 3.32 1c07A12 HIS 93 HD2 0.04 -0.01 -0.01 -0.04 6.97 6.95 1c07A12 HIS 93 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.71 1c07A12 VAL 94 H 0.18 0.01 0.06 -0.55 8.24 7.94 1c07A12 VAL 94 HA 0.02 0.23 0.74 -0.75 4.13 4.36 1c07A12 VAL 94 HB 0.04 -0.05 0.14 -0.04 2.12 2.20 1c07A12 VAL 94 HG13 0.12 -0.02 -0.18 -0.04 0.97 0.85 1c07A12 VAL 94 HG23 0.05 0.01 -0.05 -0.04 0.95 0.92 1c07A12 LEU 95 H 0.01 0.08 0.09 -0.55 8.37 8.00 1c07A12 LEU 95 HA 0.02 0.15 0.53 -0.75 4.35 4.30 1c07A12 LEU 95 HB2 -0.01 -0.03 0.09 -0.04 1.64 1.65 1c07A12 LEU 95 HB3 0.00 -0.03 0.08 -0.04 1.64 1.66 1c07A12 LEU 95 HG -0.02 0.05 0.04 -0.04 1.64 1.67 1c07A12 LEU 95 HD13 -0.05 -0.06 -0.25 -0.04 0.93 0.52 1c07A12 LEU 95 HD23 0.00 -0.07 -0.02 -0.04 0.89 0.76 1c07A12 THR 96 H 0.03 0.12 0.22 -0.55 8.28 8.11 1c07A12 THR 96 HA 0.02 0.25 0.77 -0.75 4.39 4.68 1c07A12 THR 96 HB 0.03 0.07 0.15 -0.04 4.32 4.53 1c07A12 THR 96 HG23 0.05 0.10 -0.38 -0.04 1.22 0.95 1c07A12 PRO 97 HA -0.02 0.16 0.46 -0.51 4.44 4.53 1c07A12 PRO 97 HB2 -0.00 0.07 0.01 -0.04 2.28 2.32 1c07A12 PRO 97 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 1c07A12 PRO 97 HG2 0.01 0.03 0.06 -0.04 2.03 2.09 1c07A12 PRO 97 HG3 0.01 0.08 0.08 -0.04 2.03 2.15 1c07A12 PRO 97 HD2 0.02 0.09 0.24 -0.04 3.68 3.99 1c07A12 PRO 97 HD3 0.01 0.20 0.20 -0.04 3.65 4.01 1c07A12 GLU 98 H 0.03 0.07 -0.26 -0.55 8.60 7.90 1c07A12 GLU 98 HA 0.05 0.04 0.38 -0.75 4.29 4.00 1c07A12 GLU 98 HB2 0.07 0.01 -0.01 -0.04 2.09 2.12 1c07A12 GLU 98 HB3 0.07 -0.01 -0.03 -0.04 1.99 1.98 1c07A12 GLU 98 HG2 0.05 0.04 -0.01 -0.04 2.34 2.37 1c07A12 GLU 98 HG3 0.04 -0.05 -0.04 -0.04 2.34 2.24 1c07A12 MET 99 H 0.05 0.00 -0.40 -0.55 8.47 7.57 1c07A12 MET 99 HA 0.18 -0.04 0.49 -0.75 4.52 4.40 1c07A12 MET 99 HB2 0.04 0.05 0.20 -0.04 2.15 2.39 1c07A12 MET 99 HB3 0.09 0.12 0.09 -0.04 2.03 2.30 1c07A12 MET 99 HG2 0.12 -0.00 -0.04 -0.04 2.63 2.66 1c07A12 MET 99 HG3 0.07 -0.17 0.12 -0.04 2.56 2.54 1c07A12 MET 99 HE3 0.19 0.00 -0.03 -0.04 2.10 2.22 1c07A12 ILE 100 H -0.02 0.31 0.01 -0.55 8.25 8.00 1c07A12 ILE 100 HA -0.11 -0.04 0.36 -0.75 4.18 3.64 1c07A12 ILE 100 HB -0.06 -0.05 0.17 -0.04 1.89 1.91 1c07A12 ILE 100 HG12 -0.05 0.02 0.01 -0.04 1.49 1.43 1c07A12 ILE 100 HG13 -0.04 -0.08 0.04 -0.04 1.21 1.09 1c07A12 ILE 100 HG23 -0.09 0.00 -0.04 -0.04 0.93 0.75 1c07A12 ILE 100 HD13 -0.02 -0.06 -0.18 -0.04 0.88 0.59 1c07A12 PRO 101 HA -0.79 0.17 0.37 -0.51 4.44 3.68 1c07A12 PRO 101 HB2 -0.34 0.04 -0.01 -0.04 2.28 1.93 1c07A12 PRO 101 HB3 -0.59 -0.05 0.11 -0.04 2.02 1.44 1c07A12 PRO 101 HG2 -0.19 0.06 -0.07 -0.04 2.03 1.79 1c07A12 PRO 101 HG3 -0.22 -0.10 0.01 -0.04 2.03 1.68 1c07A12 PRO 101 HD2 -0.16 0.07 0.17 -0.04 3.68 3.72 1c07A12 PRO 101 HD3 -0.24 0.13 0.15 -0.04 3.65 3.65 1c07A12 PRO 102 HA -0.14 0.10 0.40 -0.51 4.44 4.29 1c07A12 PRO 102 HB2 -0.10 -0.01 0.22 -0.04 2.28 2.35 1c07A12 PRO 102 HB3 -0.13 0.03 0.15 -0.04 2.02 2.03 1c07A12 PRO 102 HG2 -0.17 -0.01 0.12 -0.04 2.03 1.93 1c07A12 PRO 102 HG3 -0.18 0.02 0.12 -0.04 2.03 1.95 1c07A12 PRO 102 HD2 -0.43 0.01 0.18 -0.04 3.68 3.40 1c07A12 PRO 102 HD3 -0.57 0.24 0.22 -0.04 3.65 3.50 1c07A12 SER 103 H -0.12 0.66 0.19 -0.55 8.46 8.64 1c07A12 SER 103 HA -0.07 0.07 0.25 -0.75 4.49 3.99 1c07A12 SER 103 HB2 -0.07 0.06 0.03 -0.04 3.95 3.92 1c07A12 SER 103 HB3 -0.12 -0.08 -0.70 -0.04 3.93 2.99