============================================================================= 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 19 1.040 -4.986 0.983 -1.766 -99.200 -91.000 TRP6 19 1.020 -3.925 -0.903 -2.678 -99.200 -91.000 PHE 29 1.000 -8.686 16.293 2.338 -99.200 -91.000 TRP 32 1.040 -10.655 22.145 -2.038 -99.200 -91.000 TRP6 32 1.020 -11.724 20.333 -0.995 -99.200 -91.000 TYR 42 0.840 -1.496 13.694 -0.278 -99.200 -91.000 HIS 48 0.900 -5.133 1.859 4.459 -99.200 -91.000 HIS 57 0.900 6.886 -14.649 5.323 -99.200 -91.000 PHE 62 1.000 -3.195 -5.053 -6.309 -99.200 -91.000 PHE 93 1.000 6.501 12.708 -5.342 -99.200 -91.000 TYR 111 0.840 3.696 0.689 -12.438 -99.200 -91.000 PHE 115 1.000 6.795 5.115 -8.850 -99.200 -91.000 PHE 117 1.000 7.193 11.246 -11.010 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ug7A12 GLY 1 HA2 -0.01 -0.12 0.14 -0.51 4.01 3.51 1ug7A12 GLY 1 HA3 -0.01 -0.00 0.03 -0.51 4.01 3.52 1ug7A12 SER 2 H -0.01 -0.04 0.04 -0.55 8.46 7.91 1ug7A12 SER 2 HA -0.00 0.29 1.02 -0.75 4.49 5.04 1ug7A12 SER 2 HB2 -0.00 -0.01 0.02 -0.04 3.95 3.92 1ug7A12 SER 2 HB3 -0.00 -0.08 0.10 -0.04 3.93 3.91 1ug7A12 SER 3 H -0.00 -0.03 0.18 -0.55 8.46 8.06 1ug7A12 SER 3 HA 0.00 0.28 0.97 -0.75 4.49 4.99 1ug7A12 SER 3 HB2 -0.00 -0.05 0.03 -0.04 3.95 3.89 1ug7A12 SER 3 HB3 0.00 -0.00 0.03 -0.04 3.93 3.92 1ug7A12 GLY 4 H -0.00 0.15 0.26 -0.55 8.43 8.29 1ug7A12 GLY 4 HA2 -0.00 0.23 0.69 -0.51 4.01 4.42 1ug7A12 GLY 4 HA3 0.00 0.04 0.28 -0.51 4.01 3.83 1ug7A12 SER 5 H -0.00 0.30 0.10 -0.55 8.46 8.31 1ug7A12 SER 5 HA -0.01 0.06 0.69 -0.75 4.49 4.48 1ug7A12 SER 5 HB2 -0.02 0.08 -0.05 -0.04 3.95 3.92 1ug7A12 SER 5 HB3 -0.01 0.04 -0.13 -0.04 3.93 3.79 1ug7A12 SER 6 H -0.00 0.10 0.11 -0.55 8.46 8.12 1ug7A12 SER 6 HA 0.00 0.15 0.64 -0.75 4.49 4.52 1ug7A12 SER 6 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.01 1ug7A12 SER 6 HB3 0.00 0.02 -0.03 -0.04 3.93 3.89 1ug7A12 GLY 7 H 0.01 0.10 0.16 -0.55 8.43 8.15 1ug7A12 GLY 7 HA2 0.01 0.02 0.35 -0.51 4.01 3.88 1ug7A12 GLY 7 HA3 0.00 -0.01 0.45 -0.51 4.01 3.94 1ug7A12 MET 8 H -0.01 0.14 0.24 -0.55 8.47 8.29 1ug7A12 MET 8 HA -0.03 0.27 0.80 -0.75 4.52 4.81 1ug7A12 MET 8 HB2 -0.04 -0.10 0.13 -0.04 2.15 2.10 1ug7A12 MET 8 HB3 0.01 0.06 -0.13 -0.04 2.03 1.92 1ug7A12 MET 8 HG2 -0.02 -0.02 -0.33 -0.04 2.63 2.22 1ug7A12 MET 8 HG3 -0.01 -0.01 -0.10 -0.04 2.56 2.41 1ug7A12 MET 8 HE3 0.03 0.01 -0.04 -0.04 2.10 2.07 1ug7A12 SER 9 H -0.09 0.16 0.17 -0.55 8.46 8.15 1ug7A12 SER 9 HA -0.04 0.30 1.02 -0.75 4.49 5.01 1ug7A12 SER 9 HB2 -0.07 -0.06 0.09 -0.04 3.95 3.87 1ug7A12 SER 9 HB3 -0.06 0.18 0.05 -0.04 3.93 4.05 1ug7A12 GLU 10 H -0.04 0.29 0.19 -0.55 8.60 8.49 1ug7A12 GLU 10 HA -0.04 0.08 0.35 -0.75 4.29 3.93 1ug7A12 GLU 10 HB2 -0.03 0.06 0.05 -0.04 2.09 2.13 1ug7A12 GLU 10 HB3 -0.03 0.08 0.15 -0.04 1.99 2.15 1ug7A12 GLU 10 HG2 -0.04 -0.07 0.16 -0.04 2.34 2.35 1ug7A12 GLU 10 HG3 -0.04 0.03 -0.02 -0.04 2.34 2.27 1ug7A12 VAL 11 H -0.06 0.11 -0.21 -0.55 8.24 7.53 1ug7A12 VAL 11 HA -0.07 0.11 0.37 -0.75 4.13 3.78 1ug7A12 VAL 11 HB -0.06 0.08 0.04 -0.04 2.12 2.13 1ug7A12 VAL 11 HG13 -0.04 0.02 0.04 -0.04 0.97 0.95 1ug7A12 VAL 11 HG23 -0.09 -0.02 -0.04 -0.04 0.95 0.76 1ug7A12 THR 12 H -0.13 0.15 -0.26 -0.55 8.28 7.50 1ug7A12 THR 12 HA -0.24 0.07 0.53 -0.75 4.39 4.00 1ug7A12 THR 12 HB -0.18 0.02 0.27 -0.04 4.32 4.38 1ug7A12 THR 12 HG23 -0.52 0.02 -0.05 -0.04 1.22 0.63 1ug7A12 ARG 13 H -0.08 0.57 0.03 -0.55 8.46 8.43 1ug7A12 ARG 13 HA -0.02 0.05 0.39 -0.75 4.34 4.00 1ug7A12 ARG 13 HB2 -0.04 -0.03 0.03 -0.04 1.90 1.83 1ug7A12 ARG 13 HB3 -0.04 0.06 -0.01 -0.04 1.80 1.77 1ug7A12 ARG 13 HG2 0.00 -0.01 0.03 -0.04 1.67 1.65 1ug7A12 ARG 13 HG3 -0.01 -0.00 -0.02 -0.04 1.67 1.60 1ug7A12 ARG 13 HD2 -0.02 -0.03 0.02 -0.04 3.22 3.15 1ug7A12 ARG 13 HD3 0.01 0.04 0.04 -0.04 3.22 3.27 1ug7A12 SER 14 H -0.09 0.70 -0.21 -0.55 8.46 8.33 1ug7A12 SER 14 HA -0.07 0.02 0.45 -0.75 4.49 4.14 1ug7A12 SER 14 HB2 -0.08 0.11 0.13 -0.04 3.95 4.06 1ug7A12 SER 14 HB3 -0.07 -0.02 -0.01 -0.04 3.93 3.79 1ug7A12 LEU 15 H -0.20 0.31 -0.39 -0.55 8.37 7.55 1ug7A12 LEU 15 HA -0.42 0.03 0.47 -0.75 4.35 3.67 1ug7A12 LEU 15 HB2 -0.27 0.09 0.36 -0.04 1.64 1.78 1ug7A12 LEU 15 HB3 -0.72 -0.02 0.08 -0.04 1.64 0.94 1ug7A12 LEU 15 HG -0.15 0.02 0.06 -0.04 1.64 1.53 1ug7A12 LEU 15 HD13 0.10 -0.02 0.02 -0.04 0.93 0.99 1ug7A12 LEU 15 HD23 -0.33 -0.01 0.07 -0.04 0.89 0.58 1ug7A12 LEU 16 H -0.25 0.46 -0.05 -0.55 8.37 7.99 1ug7A12 LEU 16 HA -0.25 0.03 0.45 -0.75 4.35 3.82 1ug7A12 LEU 16 HB2 -0.02 0.08 0.18 -0.04 1.64 1.84 1ug7A12 LEU 16 HB3 0.04 0.04 0.01 -0.04 1.64 1.70 1ug7A12 LEU 16 HG 0.12 -0.01 0.09 -0.04 1.64 1.80 1ug7A12 LEU 16 HD13 0.15 -0.02 0.15 -0.04 0.93 1.17 1ug7A12 LEU 16 HD23 0.12 -0.05 0.05 -0.04 0.89 0.98 1ug7A12 GLN 17 H -0.12 0.43 -0.24 -0.55 8.47 8.00 1ug7A12 GLN 17 HA -0.02 0.01 0.32 -0.75 4.36 3.92 1ug7A12 GLN 17 HB2 -0.07 0.22 0.17 -0.04 2.15 2.43 1ug7A12 GLN 17 HB3 -0.03 -0.05 0.04 -0.04 2.02 1.95 1ug7A12 GLN 17 HG2 -0.02 -0.04 0.06 -0.04 2.40 2.36 1ug7A12 GLN 17 HG3 -0.04 0.16 0.02 -0.04 2.39 2.49 1ug7A12 GLN 17 HE21 -0.00 0.00 -0.00 -0.04 6.97 6.93 1ug7A12 GLN 17 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.62 1ug7A12 ARG 18 H -0.19 0.40 -0.62 -0.55 8.46 7.49 1ug7A12 ARG 18 HA 0.02 0.08 0.62 -0.75 4.34 4.30 1ug7A12 ARG 18 HB2 -0.10 0.10 0.14 -0.04 1.90 2.00 1ug7A12 ARG 18 HB3 0.07 -0.05 0.06 -0.04 1.80 1.83 1ug7A12 ARG 18 HG2 -0.09 0.00 0.06 -0.04 1.67 1.60 1ug7A12 ARG 18 HG3 -0.18 0.04 0.16 -0.04 1.67 1.65 1ug7A12 ARG 18 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.12 1ug7A12 ARG 18 HD3 0.04 -0.02 0.01 -0.04 3.22 3.21 1ug7A12 TRP 19 H -0.14 0.49 0.14 -0.55 7.97 7.92 1ug7A12 TRP 19 HA 0.00 0.01 0.45 -0.75 4.62 4.33 1ug7A12 TRP 19 HB2 0.01 0.07 0.11 -0.04 3.23 3.37 1ug7A12 TRP 19 HB3 -0.00 -0.02 0.14 -0.04 3.23 3.30 1ug7A12 TRP 19 HD1 0.05 -0.08 -0.07 -0.04 7.22 7.09 1ug7A12 TRP 19 HE1 0.19 -0.02 -0.03 -0.04 10.20 10.29 1ug7A12 TRP 19 HE3 -0.08 0.04 -0.01 -0.04 7.59 7.49 1ug7A12 TRP 19 HZ2 0.11 0.01 -0.06 -0.04 7.44 7.46 1ug7A12 TRP 19 HZ3 -0.51 -0.03 -0.04 -0.04 7.13 6.51 1ug7A12 TRP 19 HH2 0.21 -0.06 -0.03 -0.04 7.19 7.26 1ug7A12 GLY 20 H 0.10 0.30 -0.76 -0.55 8.43 7.52 1ug7A12 GLY 20 HA2 0.10 0.10 0.74 -0.51 4.01 4.45 1ug7A12 GLY 20 HA3 0.07 0.09 0.21 -0.51 4.01 3.86 1ug7A12 ALA 21 H 0.06 0.34 -0.10 -0.55 8.40 8.16 1ug7A12 ALA 21 HA 0.03 0.04 0.59 -0.75 4.34 4.25 1ug7A12 ALA 21 HB3 0.03 0.01 0.20 -0.04 1.41 1.61 1ug7A12 SER 22 H 0.09 0.28 -0.37 -0.55 8.46 7.92 1ug7A12 SER 22 HA 0.04 0.11 0.62 -0.75 4.49 4.50 1ug7A12 SER 22 HB2 0.11 0.14 0.14 -0.04 3.95 4.31 1ug7A12 SER 22 HB3 0.03 0.00 -0.08 -0.04 3.93 3.85 1ug7A12 LEU 23 H 0.09 0.32 -0.17 -0.55 8.37 8.07 1ug7A12 LEU 23 HA 0.16 0.03 0.30 -0.75 4.35 4.08 1ug7A12 LEU 23 HB2 0.10 0.10 0.09 -0.04 1.64 1.89 1ug7A12 LEU 23 HB3 0.09 0.07 0.14 -0.04 1.64 1.90 1ug7A12 LEU 23 HG 0.10 -0.04 -0.30 -0.04 1.64 1.35 1ug7A12 LEU 23 HD13 0.15 -0.01 -0.11 -0.04 0.93 0.91 1ug7A12 LEU 23 HD23 0.06 0.06 -0.17 -0.04 0.89 0.80 1ug7A12 ARG 24 H 0.05 0.41 -0.19 -0.55 8.46 8.18 1ug7A12 ARG 24 HA 0.02 -0.01 0.28 -0.75 4.34 3.88 1ug7A12 ARG 24 HB2 0.02 0.12 0.09 -0.04 1.90 2.08 1ug7A12 ARG 24 HB3 -0.01 -0.02 -0.06 -0.04 1.80 1.67 1ug7A12 ARG 24 HG2 0.03 -0.08 0.07 -0.04 1.67 1.65 1ug7A12 ARG 24 HG3 0.03 0.14 0.07 -0.04 1.67 1.87 1ug7A12 ARG 24 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.13 1ug7A12 ARG 24 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 1ug7A12 ARG 25 H 0.00 0.30 -0.48 -0.55 8.46 7.73 1ug7A12 ARG 25 HA -0.19 -0.03 0.36 -0.75 4.34 3.73 1ug7A12 ARG 25 HB2 0.04 0.32 0.21 -0.04 1.90 2.43 1ug7A12 ARG 25 HB3 0.21 0.01 0.04 -0.04 1.80 2.01 1ug7A12 ARG 25 HG2 -0.18 -0.08 -0.00 -0.04 1.67 1.37 1ug7A12 ARG 25 HG3 -0.09 -0.04 0.06 -0.04 1.67 1.56 1ug7A12 ARG 25 HD2 0.06 0.13 0.06 -0.04 3.22 3.44 1ug7A12 ARG 25 HD3 0.17 -0.03 0.01 -0.04 3.22 3.33 1ug7A12 GLY 26 H -0.02 0.78 -0.03 -0.55 8.43 8.62 1ug7A12 GLY 26 HA2 -0.23 -0.04 0.36 -0.51 4.01 3.59 1ug7A12 GLY 26 HA3 -0.61 0.05 0.32 -0.51 4.01 3.26 1ug7A12 ALA 27 H 0.00 0.56 -0.39 -0.55 8.40 8.03 1ug7A12 ALA 27 HA 0.07 -0.05 0.45 -0.75 4.34 4.06 1ug7A12 ALA 27 HB3 -0.00 0.04 0.07 -0.04 1.41 1.48 1ug7A12 ASP 28 H -0.31 0.50 0.07 -0.55 8.40 8.11 1ug7A12 ASP 28 HA -0.82 -0.04 0.33 -0.75 4.63 3.33 1ug7A12 ASP 28 HB2 -0.64 0.09 0.29 -0.04 2.71 2.42 1ug7A12 ASP 28 HB3 -1.72 -0.05 0.00 -0.04 2.70 0.89 1ug7A12 PHE 29 H -0.53 0.48 -0.33 -0.55 8.34 7.40 1ug7A12 PHE 29 HA -0.26 -0.03 0.38 -0.75 4.62 3.96 1ug7A12 PHE 29 HB2 -0.23 0.23 0.11 -0.04 3.15 3.21 1ug7A12 PHE 29 HB3 -0.09 0.01 0.03 -0.04 3.06 2.97 1ug7A12 PHE 29 HD2 -0.13 0.02 -0.10 -0.04 7.28 7.03 1ug7A12 PHE 29 HE2 -0.04 -0.03 -0.17 -0.04 7.38 7.09 1ug7A12 PHE 29 HZ -0.02 0.00 -0.07 -0.04 7.32 7.19 1ug7A12 ASP 30 H -0.01 0.44 -0.06 -0.55 8.40 8.23 1ug7A12 ASP 30 HA 0.06 -0.09 0.21 -0.75 4.63 4.06 1ug7A12 ASP 30 HB2 0.05 0.09 0.25 -0.04 2.71 3.06 1ug7A12 ASP 30 HB3 0.02 -0.01 0.00 -0.04 2.70 2.66 1ug7A12 SER 31 H -0.15 0.53 -0.08 -0.55 8.46 8.21 1ug7A12 SER 31 HA 0.00 -0.06 0.28 -0.75 4.49 3.97 1ug7A12 SER 31 HB2 -0.34 0.12 0.08 -0.04 3.95 3.77 1ug7A12 SER 31 HB3 0.01 -0.01 -0.03 -0.04 3.93 3.86 1ug7A12 TRP 32 H -0.31 0.44 -0.12 -0.55 7.97 7.44 1ug7A12 TRP 32 HA 0.01 -0.04 0.41 -0.75 4.62 4.25 1ug7A12 TRP 32 HB2 0.01 -0.14 0.21 -0.04 3.23 3.28 1ug7A12 TRP 32 HB3 -0.00 -0.06 0.05 -0.04 3.23 3.17 1ug7A12 TRP 32 HD1 -0.02 -0.05 -0.02 -0.04 7.22 7.09 1ug7A12 TRP 32 HE1 -0.05 -0.06 0.01 -0.04 10.20 10.06 1ug7A12 TRP 32 HE3 -0.09 -0.05 -0.05 -0.04 7.59 7.35 1ug7A12 TRP 32 HZ2 -0.11 -0.02 -0.01 -0.04 7.44 7.25 1ug7A12 TRP 32 HZ3 -0.37 -0.04 -0.08 -0.04 7.13 6.61 1ug7A12 TRP 32 HH2 -0.24 -0.02 -0.04 -0.04 7.19 6.86 1ug7A12 GLY 33 H 0.27 0.28 0.19 -0.55 8.43 8.63 1ug7A12 GLY 33 HA2 0.11 0.11 0.30 -0.51 4.01 4.02 1ug7A12 GLY 33 HA3 0.13 0.08 0.70 -0.51 4.01 4.41 1ug7A12 GLN 34 H 0.19 0.63 -0.05 -0.55 8.47 8.69 1ug7A12 GLN 34 HA 0.14 0.25 0.98 -0.75 4.36 4.97 1ug7A12 GLN 34 HB2 0.52 0.01 0.16 -0.04 2.15 2.80 1ug7A12 GLN 34 HB3 0.33 -0.15 0.17 -0.04 2.02 2.33 1ug7A12 GLN 34 HG2 0.27 0.10 -0.23 -0.04 2.40 2.50 1ug7A12 GLN 34 HG3 0.44 0.03 -0.02 -0.04 2.39 2.81 1ug7A12 GLN 34 HE21 0.29 0.02 0.00 -0.04 6.97 7.24 1ug7A12 GLN 34 HE22 0.13 0.01 0.01 -0.04 7.69 7.80 1ug7A12 LEU 35 H 0.07 0.34 -0.30 -0.55 8.37 7.93 1ug7A12 LEU 35 HA 0.03 0.07 0.29 -0.75 4.35 3.99 1ug7A12 LEU 35 HB2 0.02 -0.03 0.05 -0.04 1.64 1.64 1ug7A12 LEU 35 HB3 0.03 0.07 -0.01 -0.04 1.64 1.69 1ug7A12 LEU 35 HG 0.05 0.02 -0.01 -0.04 1.64 1.65 1ug7A12 LEU 35 HD13 0.03 0.05 0.01 -0.04 0.93 0.97 1ug7A12 LEU 35 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.84 1ug7A12 VAL 36 H -0.00 0.16 -0.14 -0.55 8.24 7.70 1ug7A12 VAL 36 HA -0.04 0.08 0.33 -0.75 4.13 3.74 1ug7A12 VAL 36 HB -0.01 0.08 0.09 -0.04 2.12 2.24 1ug7A12 VAL 36 HG13 0.01 0.00 -0.01 -0.04 0.97 0.93 1ug7A12 VAL 36 HG23 -0.05 0.02 -0.11 -0.04 0.95 0.78 1ug7A12 GLU 37 H -0.11 0.09 -0.14 -0.55 8.60 7.89 1ug7A12 GLU 37 HA -0.32 -0.00 0.32 -0.75 4.29 3.54 1ug7A12 GLU 37 HB2 -0.18 -0.01 0.10 -0.04 2.09 1.96 1ug7A12 GLU 37 HB3 -1.71 0.04 -0.06 -0.04 1.99 0.21 1ug7A12 GLU 37 HG2 -0.03 0.03 0.01 -0.04 2.34 2.31 1ug7A12 GLU 37 HG3 -0.17 -0.02 0.05 -0.04 2.34 2.16 1ug7A12 ALA 38 H -0.32 0.68 -0.34 -0.55 8.40 7.88 1ug7A12 ALA 38 HA -0.67 -0.05 0.44 -0.75 4.34 3.31 1ug7A12 ALA 38 HB3 -0.05 0.03 0.09 -0.04 1.41 1.44 1ug7A12 ILE 39 H -0.09 1.00 0.16 -0.55 8.25 8.77 1ug7A12 ILE 39 HA 0.14 -0.08 0.39 -0.75 4.18 3.88 1ug7A12 ILE 39 HB -0.05 0.09 0.22 -0.04 1.89 2.12 1ug7A12 ILE 39 HG12 0.03 0.25 0.15 -0.04 1.49 1.87 1ug7A12 ILE 39 HG13 0.05 -0.05 0.10 -0.04 1.21 1.27 1ug7A12 ILE 39 HG23 -0.01 -0.03 -0.11 -0.04 0.93 0.74 1ug7A12 ILE 39 HD13 -0.00 -0.04 -0.25 -0.04 0.88 0.54 1ug7A12 ASP 40 H -0.13 0.48 -0.01 -0.55 8.40 8.20 1ug7A12 ASP 40 HA -0.07 -0.05 0.31 -0.75 4.63 4.07 1ug7A12 ASP 40 HB2 -0.14 0.08 0.08 -0.04 2.71 2.69 1ug7A12 ASP 40 HB3 -0.17 0.06 0.02 -0.04 2.70 2.57 1ug7A12 GLU 41 H -0.33 0.73 -0.16 -0.55 8.60 8.29 1ug7A12 GLU 41 HA -0.17 -0.08 0.35 -0.75 4.29 3.64 1ug7A12 GLU 41 HB2 -0.44 0.01 0.13 -0.04 2.09 1.74 1ug7A12 GLU 41 HB3 -0.58 0.18 0.30 -0.04 1.99 1.84 1ug7A12 GLU 41 HG2 -0.10 -0.09 0.02 -0.04 2.34 2.13 1ug7A12 GLU 41 HG3 -0.07 -0.06 0.03 -0.04 2.34 2.20 1ug7A12 TYR 42 H -0.37 0.78 0.10 -0.55 8.29 8.25 1ug7A12 TYR 42 HA -0.08 -0.06 0.37 -0.75 4.56 4.03 1ug7A12 TYR 42 HB2 -0.09 0.18 0.24 -0.04 3.06 3.35 1ug7A12 TYR 42 HB3 -0.10 -0.12 0.02 -0.04 2.98 2.74 1ug7A12 TYR 42 HD2 -0.06 -0.04 -0.12 -0.04 7.15 6.89 1ug7A12 TYR 42 HE2 -0.02 0.00 -0.11 -0.04 6.85 6.68 1ug7A12 GLN 43 H 0.04 0.86 -0.00 -0.55 8.47 8.82 1ug7A12 GLN 43 HA -0.03 -0.05 0.35 -0.75 4.36 3.88 1ug7A12 GLN 43 HB2 -0.03 0.06 0.14 -0.04 2.15 2.27 1ug7A12 GLN 43 HB3 -0.03 -0.05 -0.01 -0.04 2.02 1.89 1ug7A12 GLN 43 HG2 -0.02 -0.06 -0.04 -0.04 2.40 2.25 1ug7A12 GLN 43 HG3 0.01 0.21 -0.10 -0.04 2.39 2.46 1ug7A12 GLN 43 HE21 -0.02 -0.01 -0.10 -0.04 6.97 6.81 1ug7A12 GLN 43 HE22 -0.02 0.01 -0.08 -0.04 7.69 7.56 1ug7A12 ILE 44 H -0.06 0.90 0.11 -0.55 8.25 8.65 1ug7A12 ILE 44 HA -0.02 -0.06 0.36 -0.75 4.18 3.70 1ug7A12 ILE 44 HB -0.10 0.25 0.14 -0.04 1.89 2.14 1ug7A12 ILE 44 HG12 -0.04 -0.04 -0.01 -0.04 1.49 1.37 1ug7A12 ILE 44 HG13 -0.00 -0.06 0.05 -0.04 1.21 1.16 1ug7A12 ILE 44 HG23 -0.25 -0.03 -0.12 -0.04 0.93 0.49 1ug7A12 ILE 44 HD13 -0.05 -0.04 0.01 -0.04 0.88 0.75 1ug7A12 LEU 45 H -0.10 0.70 -0.24 -0.55 8.37 8.18 1ug7A12 LEU 45 HA -0.22 -0.05 0.47 -0.75 4.35 3.80 1ug7A12 LEU 45 HB2 -0.04 -0.10 0.08 -0.04 1.64 1.54 1ug7A12 LEU 45 HB3 -0.02 0.22 0.19 -0.04 1.64 1.98 1ug7A12 LEU 45 HG -0.08 0.06 -0.24 -0.04 1.64 1.34 1ug7A12 LEU 45 HD13 -0.10 -0.04 0.05 -0.04 0.93 0.80 1ug7A12 LEU 45 HD23 0.07 -0.03 -0.01 -0.04 0.89 0.88 1ug7A12 ALA 46 H -0.06 1.00 0.21 -0.55 8.40 9.00 1ug7A12 ALA 46 HA -0.15 -0.06 0.45 -0.75 4.34 3.82 1ug7A12 ALA 46 HB3 -0.09 0.00 0.14 -0.04 1.41 1.42 1ug7A12 ARG 47 H -0.04 0.85 -0.12 -0.55 8.46 8.61 1ug7A12 ARG 47 HA -0.04 -0.03 0.37 -0.75 4.34 3.89 1ug7A12 ARG 47 HB2 0.09 0.21 0.15 -0.04 1.90 2.30 1ug7A12 ARG 47 HB3 0.05 -0.06 -0.03 -0.04 1.80 1.72 1ug7A12 ARG 47 HG2 -0.00 -0.03 -0.02 -0.04 1.67 1.58 1ug7A12 ARG 47 HG3 -0.02 -0.05 -0.02 -0.04 1.67 1.53 1ug7A12 ARG 47 HD2 -0.02 -0.06 -0.21 -0.04 3.22 2.89 1ug7A12 ARG 47 HD3 0.01 0.05 -0.28 -0.04 3.22 2.96 1ug7A12 HIS 48 H 0.15 0.61 -0.04 -0.55 8.41 8.58 1ug7A12 HIS 48 HA -0.03 -0.04 0.38 -0.75 4.63 4.18 1ug7A12 HIS 48 HB2 -0.15 0.17 0.25 -0.04 3.26 3.49 1ug7A12 HIS 48 HB3 0.06 -0.08 0.02 -0.04 3.20 3.16 1ug7A12 HIS 48 HD2 0.34 -0.03 -0.01 -0.04 6.97 7.22 1ug7A12 HIS 48 HE1 0.04 -0.04 -0.01 -0.04 7.75 7.69 1ug7A12 LEU 49 H -0.31 0.71 -0.15 -0.55 8.37 8.07 1ug7A12 LEU 49 HA -0.93 -0.05 0.36 -0.75 4.35 2.98 1ug7A12 LEU 49 HB2 -0.30 0.19 0.23 -0.04 1.64 1.72 1ug7A12 LEU 49 HB3 -0.40 0.08 -0.02 -0.04 1.64 1.27 1ug7A12 LEU 49 HG -0.41 0.25 -0.02 -0.04 1.64 1.42 1ug7A12 LEU 49 HD13 -0.23 -0.00 0.01 -0.04 0.93 0.66 1ug7A12 LEU 49 HD23 -1.15 -0.05 0.02 -0.04 0.89 -0.34 1ug7A12 GLN 50 H -0.17 0.53 -0.16 -0.55 8.47 8.12 1ug7A12 GLN 50 HA -0.13 -0.06 0.44 -0.75 4.36 3.86 1ug7A12 GLN 50 HB2 -0.07 0.18 0.16 -0.04 2.15 2.38 1ug7A12 GLN 50 HB3 -0.07 -0.07 0.01 -0.04 2.02 1.85 1ug7A12 GLN 50 HG2 -0.12 -0.10 0.07 -0.04 2.40 2.20 1ug7A12 GLN 50 HG3 -0.11 0.32 0.12 -0.04 2.39 2.67 1ug7A12 GLN 50 HE21 -0.09 0.02 -0.13 -0.04 6.97 6.73 1ug7A12 GLN 50 HE22 -0.07 -0.02 -0.07 -0.04 7.69 7.49 1ug7A12 LYS 51 H -0.08 0.66 -0.06 -0.55 8.42 8.39 1ug7A12 LYS 51 HA -0.02 -0.00 0.19 -0.75 4.32 3.73 1ug7A12 LYS 51 HB2 -0.06 0.09 0.16 -0.04 1.87 2.02 1ug7A12 LYS 51 HB3 -0.00 -0.03 -0.03 -0.04 1.79 1.68 1ug7A12 LYS 51 HG2 -0.05 -0.05 0.01 -0.04 1.46 1.33 1ug7A12 LYS 51 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.42 1ug7A12 LYS 51 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.56 1ug7A12 LYS 51 HD3 -0.05 0.11 -0.10 -0.04 1.68 1.60 1ug7A12 LYS 51 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.85 1ug7A12 LYS 51 HE3 -0.05 -0.02 -0.05 -0.04 2.99 2.83 1ug7A12 GLU 52 H -0.09 0.33 -0.91 -0.55 8.60 7.38 1ug7A12 GLU 52 HA 0.09 0.05 0.75 -0.75 4.29 4.43 1ug7A12 GLU 52 HB2 -0.14 0.22 0.12 -0.04 2.09 2.25 1ug7A12 GLU 52 HB3 0.19 -0.15 -0.01 -0.04 1.99 1.98 1ug7A12 GLU 52 HG2 0.24 0.01 -0.19 -0.04 2.34 2.37 1ug7A12 GLU 52 HG3 0.60 -0.00 -0.04 -0.04 2.34 2.85 1ug7A12 ALA 53 H -0.10 0.36 0.22 -0.55 8.40 8.34 1ug7A12 ALA 53 HA -0.04 -0.02 0.49 -0.75 4.34 4.02 1ug7A12 ALA 53 HB3 -0.11 -0.00 0.11 -0.04 1.41 1.37 1ug7A12 GLN 54 H -0.05 0.41 0.06 -0.55 8.47 8.34 1ug7A12 GLN 54 HA -0.02 0.14 0.69 -0.75 4.36 4.42 1ug7A12 GLN 54 HB2 -0.02 0.02 0.10 -0.04 2.15 2.20 1ug7A12 GLN 54 HB3 -0.04 -0.09 -0.07 -0.04 2.02 1.78 1ug7A12 GLN 54 HG2 -0.05 -0.10 -0.07 -0.04 2.40 2.14 1ug7A12 GLN 54 HG3 -0.03 0.07 -0.28 -0.04 2.39 2.12 1ug7A12 GLN 54 HE21 -0.03 -0.01 -0.16 -0.04 6.97 6.73 1ug7A12 GLN 54 HE22 -0.03 -0.02 -0.07 -0.04 7.69 7.53 1ug7A12 ALA 55 H 0.01 0.26 -1.01 -0.55 8.40 7.12 1ug7A12 ALA 55 HA 0.02 0.24 0.27 -0.75 4.34 4.12 1ug7A12 ALA 55 HB3 0.05 -0.03 0.01 -0.04 1.41 1.40 1ug7A12 GLN 56 H 0.04 0.13 0.15 -0.55 8.47 8.24 1ug7A12 GLN 56 HA 0.05 0.08 0.38 -0.75 4.36 4.12 1ug7A12 GLN 56 HB2 0.04 -0.02 0.18 -0.04 2.15 2.31 1ug7A12 GLN 56 HB3 0.05 0.03 -0.00 -0.04 2.02 2.06 1ug7A12 GLN 56 HG2 0.00 -0.01 0.03 -0.04 2.40 2.38 1ug7A12 GLN 56 HG3 0.02 0.04 0.10 -0.04 2.39 2.50 1ug7A12 GLN 56 HE21 0.00 0.00 0.03 -0.04 6.97 6.97 1ug7A12 GLN 56 HE22 0.00 -0.02 0.03 -0.04 7.69 7.66 1ug7A12 HIS 57 H 0.12 -0.02 -0.32 -0.55 8.41 7.64 1ug7A12 HIS 57 HA 0.01 0.28 0.64 -0.75 4.63 4.80 1ug7A12 HIS 57 HB2 0.01 -0.10 -0.15 -0.04 3.26 2.98 1ug7A12 HIS 57 HB3 0.01 -0.00 0.13 -0.04 3.20 3.30 1ug7A12 HIS 57 HD2 0.01 -0.04 0.02 -0.04 6.97 6.91 1ug7A12 HIS 57 HE1 0.00 -0.04 0.02 -0.04 7.75 7.69 1ug7A12 ASN 58 H 0.03 0.37 -0.30 -0.55 8.53 8.09 1ug7A12 ASN 58 HA 0.03 0.09 0.27 -0.75 4.76 4.39 1ug7A12 ASN 58 HB2 -0.04 0.06 -0.27 -0.04 2.88 2.59 1ug7A12 ASN 58 HB3 0.01 -0.08 0.25 -0.04 2.79 2.93 1ug7A12 ASN 58 HD21 -0.05 -0.03 -0.08 -0.04 7.03 6.83 1ug7A12 ASN 58 HD22 -0.04 0.01 0.02 -0.04 7.74 7.69 1ug7A12 ASN 59 H 0.06 0.03 -0.26 -0.55 8.53 7.82 1ug7A12 ASN 59 HA 0.05 0.23 0.92 -0.75 4.76 5.21 1ug7A12 ASN 59 HB2 0.07 0.02 -0.22 -0.04 2.88 2.71 1ug7A12 ASN 59 HB3 0.05 -0.07 0.09 -0.04 2.79 2.82 1ug7A12 ASN 59 HD21 0.04 -0.06 -0.03 -0.04 7.03 6.94 1ug7A12 ASN 59 HD22 0.03 -0.01 -0.02 -0.04 7.74 7.71 1ug7A12 SER 60 H 0.07 0.40 0.11 -0.55 8.46 8.49 1ug7A12 SER 60 HA 0.06 0.16 0.72 -0.75 4.49 4.67 1ug7A12 SER 60 HB2 0.18 -0.02 0.16 -0.04 3.95 4.23 1ug7A12 SER 60 HB3 0.13 0.08 -0.20 -0.04 3.93 3.90 1ug7A12 GLU 61 H -0.01 0.12 0.15 -0.55 8.60 8.32 1ug7A12 GLU 61 HA -0.10 0.10 0.39 -0.75 4.29 3.94 1ug7A12 GLU 61 HB2 -0.42 -0.02 0.14 -0.04 2.09 1.75 1ug7A12 GLU 61 HB3 -0.43 -0.04 0.05 -0.04 1.99 1.52 1ug7A12 GLU 61 HG2 -0.17 -0.07 0.02 -0.04 2.34 2.08 1ug7A12 GLU 61 HG3 -0.13 0.03 0.06 -0.04 2.34 2.26 1ug7A12 PHE 62 H 0.11 -0.03 -0.26 -0.55 8.34 7.60 1ug7A12 PHE 62 HA 0.06 0.13 0.59 -0.75 4.62 4.65 1ug7A12 PHE 62 HB2 0.10 0.05 -0.08 -0.04 3.15 3.18 1ug7A12 PHE 62 HB3 0.09 -0.09 0.09 -0.04 3.06 3.11 1ug7A12 PHE 62 HD2 0.16 0.02 -0.03 -0.04 7.28 7.39 1ug7A12 PHE 62 HE2 0.09 0.00 -0.03 -0.04 7.38 7.40 1ug7A12 PHE 62 HZ -0.12 0.06 0.01 -0.04 7.32 7.22 1ug7A12 THR 63 H 0.24 0.05 0.20 -0.55 8.28 8.23 1ug7A12 THR 63 HA 0.10 0.36 0.92 -0.75 4.39 5.02 1ug7A12 THR 63 HB 0.09 0.15 0.06 -0.04 4.32 4.58 1ug7A12 THR 63 HG23 0.11 -0.05 0.11 -0.04 1.22 1.34 1ug7A12 GLU 64 H 0.06 0.27 0.18 -0.55 8.60 8.56 1ug7A12 GLU 64 HA 0.04 0.15 0.34 -0.75 4.29 4.06 1ug7A12 GLU 64 HB2 0.03 -0.01 0.20 -0.04 2.09 2.27 1ug7A12 GLU 64 HB3 0.03 0.03 -0.01 -0.04 1.99 2.00 1ug7A12 GLU 64 HG2 0.01 0.04 0.10 -0.04 2.34 2.45 1ug7A12 GLU 64 HG3 0.02 0.08 0.10 -0.04 2.34 2.50 1ug7A12 GLU 65 H 0.07 0.05 -0.28 -0.55 8.60 7.89 1ug7A12 GLU 65 HA 0.07 0.09 0.40 -0.75 4.29 4.10 1ug7A12 GLU 65 HB2 0.10 -0.06 0.13 -0.04 2.09 2.22 1ug7A12 GLU 65 HB3 0.11 0.08 0.05 -0.04 1.99 2.19 1ug7A12 GLU 65 HG2 0.06 -0.08 0.07 -0.04 2.34 2.35 1ug7A12 GLU 65 HG3 0.06 0.04 0.07 -0.04 2.34 2.47 1ug7A12 GLN 66 H 0.11 0.02 -0.03 -0.55 8.47 8.03 1ug7A12 GLN 66 HA 0.04 0.15 0.45 -0.75 4.36 4.25 1ug7A12 GLN 66 HB2 0.20 -0.23 0.24 -0.04 2.15 2.31 1ug7A12 GLN 66 HB3 -0.05 -0.01 -0.04 -0.04 2.02 1.88 1ug7A12 GLN 66 HG2 0.19 -0.05 -0.24 -0.04 2.40 2.26 1ug7A12 GLN 66 HG3 0.16 0.16 0.10 -0.04 2.39 2.77 1ug7A12 GLN 66 HE21 0.34 -0.08 0.06 -0.04 6.97 7.25 1ug7A12 GLN 66 HE22 0.17 0.03 0.13 -0.04 7.69 7.98 1ug7A12 LYS 67 H 0.07 0.81 -0.06 -0.55 8.42 8.68 1ug7A12 LYS 67 HA -0.08 -0.03 0.30 -0.75 4.32 3.75 1ug7A12 LYS 67 HB2 0.03 0.02 -0.05 -0.04 1.87 1.83 1ug7A12 LYS 67 HB3 0.01 0.13 -0.05 -0.04 1.79 1.84 1ug7A12 LYS 67 HG2 0.17 0.01 -0.18 -0.04 1.46 1.41 1ug7A12 LYS 67 HG3 0.17 -0.17 -0.20 -0.04 1.46 1.22 1ug7A12 LYS 67 HD2 0.16 0.19 -0.68 -0.04 1.69 1.32 1ug7A12 LYS 67 HD3 0.09 -0.14 -0.77 -0.04 1.68 0.82 1ug7A12 LYS 67 HE2 0.11 0.06 -0.11 -0.04 2.99 3.01 1ug7A12 LYS 67 HE3 0.08 -0.07 -0.29 -0.04 2.99 2.67 1ug7A12 LYS 68 H 0.01 0.61 -0.39 -0.55 8.42 8.09 1ug7A12 LYS 68 HA -0.05 0.02 0.43 -0.75 4.32 3.97 1ug7A12 LYS 68 HB2 0.00 -0.07 0.13 -0.04 1.87 1.90 1ug7A12 LYS 68 HB3 0.03 0.19 0.35 -0.04 1.79 2.32 1ug7A12 LYS 68 HG2 0.04 -0.09 0.03 -0.04 1.46 1.41 1ug7A12 LYS 68 HG3 0.04 0.01 -0.27 -0.04 1.46 1.19 1ug7A12 LYS 68 HD2 -0.04 -0.06 -0.02 -0.04 1.69 1.53 1ug7A12 LYS 68 HD3 -0.05 -0.00 0.15 -0.04 1.68 1.74 1ug7A12 LYS 68 HE2 -0.03 0.02 0.01 -0.04 2.99 2.96 1ug7A12 LYS 68 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 1ug7A12 THR 69 H -0.05 0.45 -0.17 -0.55 8.28 7.97 1ug7A12 THR 69 HA -0.10 -0.01 0.56 -0.75 4.39 4.08 1ug7A12 THR 69 HB -0.23 0.16 0.22 -0.04 4.32 4.43 1ug7A12 THR 69 HG23 -0.57 -0.02 -0.17 -0.04 1.22 0.42 1ug7A12 ILE 70 H -0.18 0.61 -0.00 -0.55 8.25 8.13 1ug7A12 ILE 70 HA -0.24 -0.02 0.33 -0.75 4.18 3.49 1ug7A12 ILE 70 HB -0.21 0.18 0.19 -0.04 1.89 2.01 1ug7A12 ILE 70 HG12 -0.32 -0.03 0.02 -0.04 1.49 1.11 1ug7A12 ILE 70 HG13 -0.28 0.15 -0.05 -0.04 1.21 0.98 1ug7A12 ILE 70 HG23 -0.46 -0.03 -0.06 -0.04 0.93 0.34 1ug7A12 ILE 70 HD13 -0.31 -0.03 -0.09 -0.04 0.88 0.41 1ug7A12 GLY 71 H -0.17 0.50 -0.41 -0.55 8.43 7.80 1ug7A12 GLY 71 HA2 -0.18 -0.00 0.42 -0.51 4.01 3.74 1ug7A12 GLY 71 HA3 -0.16 0.05 0.38 -0.51 4.01 3.77 1ug7A12 LYS 72 H -0.26 0.41 0.09 -0.55 8.42 8.11 1ug7A12 LYS 72 HA -0.36 0.03 0.25 -0.75 4.32 3.49 1ug7A12 LYS 72 HB2 -0.61 0.08 0.27 -0.04 1.87 1.57 1ug7A12 LYS 72 HB3 -2.05 -0.05 -0.01 -0.04 1.79 -0.36 1ug7A12 LYS 72 HG2 -0.62 0.15 0.04 -0.04 1.46 0.99 1ug7A12 LYS 72 HG3 -0.34 -0.10 0.03 -0.04 1.46 1.00 1ug7A12 LYS 72 HD2 -0.23 0.01 0.07 -0.04 1.69 1.49 1ug7A12 LYS 72 HD3 -0.60 -0.10 0.09 -0.04 1.68 1.03 1ug7A12 LYS 72 HE2 -0.10 0.07 0.11 -0.04 2.99 3.04 1ug7A12 LYS 72 HE3 -0.12 -0.01 0.13 -0.04 2.99 2.95 1ug7A12 ILE 73 H -0.19 0.60 -0.49 -0.55 8.25 7.62 1ug7A12 ILE 73 HA 0.06 -0.04 0.36 -0.75 4.18 3.80 1ug7A12 ILE 73 HB -0.15 0.30 0.15 -0.04 1.89 2.15 1ug7A12 ILE 73 HG12 0.16 -0.08 -0.05 -0.04 1.49 1.49 1ug7A12 ILE 73 HG13 0.06 0.21 -0.10 -0.04 1.21 1.34 1ug7A12 ILE 73 HG23 -0.05 -0.03 -0.06 -0.04 0.93 0.74 1ug7A12 ILE 73 HD13 -0.09 -0.03 -0.19 -0.04 0.88 0.53 1ug7A12 ALA 74 H -0.20 0.46 0.04 -0.55 8.40 8.16 1ug7A12 ALA 74 HA -0.17 -0.06 0.46 -0.75 4.34 3.81 1ug7A12 ALA 74 HB3 -0.17 0.04 0.22 -0.04 1.41 1.45 1ug7A12 THR 75 H -0.19 0.55 -0.10 -0.55 8.28 8.00 1ug7A12 THR 75 HA -0.15 -0.05 0.29 -0.75 4.39 3.73 1ug7A12 THR 75 HB -0.21 0.19 0.08 -0.04 4.32 4.34 1ug7A12 THR 75 HG23 -0.12 -0.04 -0.17 -0.04 1.22 0.85 1ug7A12 CYS 76 H -0.29 0.56 -0.18 -0.55 8.50 8.03 1ug7A12 CYS 76 HA -0.80 -0.06 0.31 -0.75 4.58 3.28 1ug7A12 CYS 76 HB2 -0.54 0.21 0.14 -0.04 2.97 2.75 1ug7A12 CYS 76 HB3 -2.25 -0.14 -0.03 -0.04 2.97 0.52 1ug7A12 LEU 77 H -0.36 0.54 -0.09 -0.55 8.37 7.91 1ug7A12 LEU 77 HA -0.44 -0.11 0.36 -0.75 4.35 3.41 1ug7A12 LEU 77 HB2 -0.17 0.16 0.20 -0.04 1.64 1.79 1ug7A12 LEU 77 HB3 -0.12 -0.15 -0.04 -0.04 1.64 1.29 1ug7A12 LEU 77 HG -0.19 0.26 0.13 -0.04 1.64 1.80 1ug7A12 LEU 77 HD13 -0.04 -0.04 0.04 -0.04 0.93 0.84 1ug7A12 LEU 77 HD23 -0.25 -0.07 0.03 -0.04 0.89 0.56 1ug7A12 GLU 78 H -0.19 0.56 -0.11 -0.55 8.60 8.32 1ug7A12 GLU 78 HA -0.10 -0.09 0.31 -0.75 4.29 3.66 1ug7A12 GLU 78 HB2 -0.12 0.19 0.12 -0.04 2.09 2.24 1ug7A12 GLU 78 HB3 -0.08 -0.08 0.02 -0.04 1.99 1.81 1ug7A12 GLU 78 HG2 -0.11 -0.05 0.00 -0.04 2.34 2.14 1ug7A12 GLU 78 HG3 -0.12 0.01 -0.08 -0.04 2.34 2.11 1ug7A12 LEU 79 H -0.22 0.54 -0.16 -0.55 8.37 7.98 1ug7A12 LEU 79 HA -0.05 -0.01 0.46 -0.75 4.35 4.00 1ug7A12 LEU 79 HB2 -0.20 0.15 0.24 -0.04 1.64 1.78 1ug7A12 LEU 79 HB3 0.07 -0.25 0.11 -0.04 1.64 1.53 1ug7A12 LEU 79 HG 0.04 -0.03 0.01 -0.04 1.64 1.61 1ug7A12 LEU 79 HD13 -0.07 0.02 -0.05 -0.04 0.93 0.79 1ug7A12 LEU 79 HD23 -0.10 0.04 -0.19 -0.04 0.89 0.60 1ug7A12 ARG 80 H -0.30 0.65 0.07 -0.55 8.46 8.33 1ug7A12 ARG 80 HA -0.04 0.01 0.34 -0.75 4.34 3.90 1ug7A12 ARG 80 HB2 -0.29 -0.03 0.01 -0.04 1.90 1.55 1ug7A12 ARG 80 HB3 -0.50 0.02 0.17 -0.04 1.80 1.45 1ug7A12 ARG 80 HG2 -0.72 -0.04 -0.10 -0.04 1.67 0.77 1ug7A12 ARG 80 HG3 -0.20 -0.01 -0.30 -0.04 1.67 1.12 1ug7A12 ARG 80 HD2 -0.00 0.04 -0.19 -0.04 3.22 3.02 1ug7A12 ARG 80 HD3 -0.02 0.17 -0.21 -0.04 3.22 3.12 1ug7A12 SER 81 H -0.17 0.80 0.09 -0.55 8.46 8.62 1ug7A12 SER 81 HA 0.08 -0.05 0.31 -0.75 4.49 4.07 1ug7A12 SER 81 HB2 -0.04 0.10 0.01 -0.04 3.95 3.98 1ug7A12 SER 81 HB3 0.01 -0.07 -0.03 -0.04 3.93 3.81 1ug7A12 ALA 82 H -0.05 0.66 -0.32 -0.55 8.40 8.15 1ug7A12 ALA 82 HA -0.01 -0.05 0.46 -0.75 4.34 3.98 1ug7A12 ALA 82 HB3 -0.02 -0.00 0.13 -0.04 1.41 1.48 1ug7A12 ALA 83 H -0.02 0.98 0.14 -0.55 8.40 8.95 1ug7A12 ALA 83 HA 0.01 -0.12 0.34 -0.75 4.34 3.80 1ug7A12 ALA 83 HB3 0.01 -0.02 0.14 -0.04 1.41 1.50 1ug7A12 LEU 84 H 0.01 0.56 -0.27 -0.55 8.37 8.13 1ug7A12 LEU 84 HA 0.03 -0.01 0.35 -0.75 4.35 3.97 1ug7A12 LEU 84 HB2 0.04 0.12 0.10 -0.04 1.64 1.86 1ug7A12 LEU 84 HB3 0.04 -0.15 0.02 -0.04 1.64 1.51 1ug7A12 LEU 84 HG 0.05 0.24 -0.12 -0.04 1.64 1.77 1ug7A12 LEU 84 HD13 0.17 -0.05 -0.05 -0.04 0.93 0.96 1ug7A12 LEU 84 HD23 0.05 -0.03 -0.08 -0.04 0.89 0.78 1ug7A12 GLN 85 H 0.01 0.32 -0.07 -0.55 8.47 8.18 1ug7A12 GLN 85 HA 0.01 -0.11 0.38 -0.75 4.36 3.88 1ug7A12 GLN 85 HB2 -0.00 0.12 0.26 -0.04 2.15 2.49 1ug7A12 GLN 85 HB3 -0.00 -0.10 0.01 -0.04 2.02 1.88 1ug7A12 GLN 85 HG2 -0.00 -0.08 0.03 -0.04 2.40 2.31 1ug7A12 GLN 85 HG3 0.00 -0.03 0.06 -0.04 2.39 2.38 1ug7A12 GLN 85 HE21 0.00 0.67 -0.09 -0.04 6.97 7.51 1ug7A12 GLN 85 HE22 -0.01 -0.14 -0.28 -0.04 7.69 7.21 1ug7A12 SER 86 H 0.00 0.68 -0.05 -0.55 8.46 8.55 1ug7A12 SER 86 HA 0.00 -0.10 0.41 -0.75 4.49 4.05 1ug7A12 SER 86 HB2 0.00 0.06 -0.03 -0.04 3.95 3.94 1ug7A12 SER 86 HB3 0.00 -0.05 -0.17 -0.04 3.93 3.67 1ug7A12 THR 87 H 0.01 0.00 0.18 -0.55 8.28 7.92 1ug7A12 THR 87 HA 0.01 0.17 0.53 -0.75 4.39 4.34 1ug7A12 THR 87 HB 0.01 -0.05 0.22 -0.04 4.32 4.45 1ug7A12 THR 87 HG23 0.01 -0.02 -0.09 -0.04 1.22 1.08 1ug7A12 GLN 88 H 0.01 0.21 0.08 -0.55 8.47 8.22 1ug7A12 GLN 88 HA 0.01 0.11 0.26 -0.75 4.36 3.98 1ug7A12 GLN 88 HB2 0.01 0.19 -0.36 -0.04 2.15 1.95 1ug7A12 GLN 88 HB3 0.01 -0.02 0.02 -0.04 2.02 1.98 1ug7A12 GLN 88 HG2 0.00 -0.06 0.12 -0.04 2.40 2.42 1ug7A12 GLN 88 HG3 0.01 -0.08 0.17 -0.04 2.39 2.45 1ug7A12 GLN 88 HE21 0.01 -0.06 0.08 -0.04 6.97 6.96 1ug7A12 GLN 88 HE22 0.01 -0.00 0.07 -0.04 7.69 7.72 1ug7A12 SER 89 H 0.00 0.13 0.11 -0.55 8.46 8.16 1ug7A12 SER 89 HA 0.00 0.00 0.35 -0.75 4.49 4.09 1ug7A12 SER 89 HB2 0.00 0.00 -0.31 -0.04 3.95 3.61 1ug7A12 SER 89 HB3 0.00 0.05 0.26 -0.04 3.93 4.20 1ug7A12 GLN 90 H 0.00 -0.06 -0.08 -0.55 8.47 7.79 1ug7A12 GLN 90 HA 0.00 0.17 0.54 -0.75 4.36 4.32 1ug7A12 GLN 90 HB2 0.00 0.22 -0.38 -0.04 2.15 1.94 1ug7A12 GLN 90 HB3 0.01 -0.14 -0.13 -0.04 2.02 1.71 1ug7A12 GLN 90 HG2 0.01 -0.04 -0.15 -0.04 2.40 2.17 1ug7A12 GLN 90 HG3 0.01 0.02 -0.13 -0.04 2.39 2.24 1ug7A12 GLN 90 HE21 0.00 -0.02 -0.06 -0.04 6.97 6.84 1ug7A12 GLN 90 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 1ug7A12 GLU 91 H 0.00 0.03 0.06 -0.55 8.60 8.14 1ug7A12 GLU 91 HA -0.00 -0.00 0.34 -0.75 4.29 3.87 1ug7A12 GLU 91 HB2 0.00 -0.10 -0.34 -0.04 2.09 1.61 1ug7A12 GLU 91 HB3 0.00 0.16 0.47 -0.04 1.99 2.58 1ug7A12 GLU 91 HG2 -0.01 0.05 0.06 -0.04 2.34 2.40 1ug7A12 GLU 91 HG3 -0.01 -0.05 0.04 -0.04 2.34 2.28 1ug7A12 GLU 92 H 0.01 0.00 -0.00 -0.55 8.60 8.06 1ug7A12 GLU 92 HA 0.03 0.22 0.61 -0.75 4.29 4.39 1ug7A12 GLU 92 HB2 0.04 0.11 0.14 -0.04 2.09 2.34 1ug7A12 GLU 92 HB3 0.04 -0.01 0.15 -0.04 1.99 2.13 1ug7A12 GLU 92 HG2 0.01 -0.08 -0.26 -0.04 2.34 1.97 1ug7A12 GLU 92 HG3 0.01 0.02 -0.01 -0.04 2.34 2.32 1ug7A12 PHE 93 H 0.15 0.10 0.01 -0.55 8.34 8.05 1ug7A12 PHE 93 HA -0.08 0.10 0.49 -0.75 4.62 4.37 1ug7A12 PHE 93 HB2 -0.10 -0.03 0.05 -0.04 3.15 3.03 1ug7A12 PHE 93 HB3 -0.14 0.04 -0.11 -0.04 3.06 2.81 1ug7A12 PHE 93 HD2 -0.15 0.16 -0.03 -0.04 7.28 7.21 1ug7A12 PHE 93 HE2 -0.22 0.00 -0.39 -0.04 7.38 6.73 1ug7A12 PHE 93 HZ -0.49 0.10 -0.15 -0.04 7.32 6.73 1ug7A12 LYS 94 H -0.55 0.04 0.10 -0.55 8.42 7.45 1ug7A12 LYS 94 HA -0.03 0.34 0.85 -0.75 4.32 4.72 1ug7A12 LYS 94 HB2 -0.08 -0.29 0.20 -0.04 1.87 1.66 1ug7A12 LYS 94 HB3 -0.08 0.17 0.04 -0.04 1.79 1.88 1ug7A12 LYS 94 HG2 -0.27 0.16 0.01 -0.04 1.46 1.31 1ug7A12 LYS 94 HG3 -0.40 -0.17 0.03 -0.04 1.46 0.88 1ug7A12 LYS 94 HD2 -0.11 0.02 -0.01 -0.04 1.69 1.55 1ug7A12 LYS 94 HD3 -0.08 -0.05 0.03 -0.04 1.68 1.54 1ug7A12 LYS 94 HE2 -0.07 0.05 -0.03 -0.04 2.99 2.89 1ug7A12 LYS 94 HE3 -0.09 0.07 -0.02 -0.04 2.99 2.91 1ug7A12 LEU 95 H -0.03 0.17 0.17 -0.55 8.37 8.14 1ug7A12 LEU 95 HA 0.01 0.23 0.77 -0.75 4.35 4.61 1ug7A12 LEU 95 HB2 0.01 0.04 0.12 -0.04 1.64 1.77 1ug7A12 LEU 95 HB3 0.01 0.05 -0.01 -0.04 1.64 1.64 1ug7A12 LEU 95 HG 0.04 0.05 -0.05 -0.04 1.64 1.64 1ug7A12 LEU 95 HD13 0.02 0.02 -0.03 -0.04 0.93 0.91 1ug7A12 LEU 95 HD23 0.06 -0.02 0.03 -0.04 0.89 0.92 1ug7A12 GLU 96 H -0.03 0.10 0.11 -0.55 8.60 8.24 1ug7A12 GLU 96 HA 0.01 0.13 0.36 -0.75 4.29 4.04 1ug7A12 GLU 96 HB2 0.02 0.10 -0.00 -0.04 2.09 2.16 1ug7A12 GLU 96 HB3 -0.00 0.06 0.10 -0.04 1.99 2.11 1ug7A12 GLU 96 HG2 -0.02 0.09 0.05 -0.04 2.34 2.42 1ug7A12 GLU 96 HG3 -0.07 -0.33 0.10 -0.04 2.34 2.00 1ug7A12 ASP 97 H -0.17 -0.01 -0.35 -0.55 8.40 7.32 1ug7A12 ASP 97 HA -0.12 0.16 0.34 -0.75 4.63 4.25 1ug7A12 ASP 97 HB2 -0.65 0.00 0.02 -0.04 2.71 2.03 1ug7A12 ASP 97 HB3 -1.17 -0.03 -0.08 -0.04 2.70 1.38 1ug7A12 LEU 98 H 0.02 0.05 -0.60 -0.55 8.37 7.29 1ug7A12 LEU 98 HA 0.14 0.11 0.43 -0.75 4.35 4.28 1ug7A12 LEU 98 HB2 0.02 0.04 0.07 -0.04 1.64 1.74 1ug7A12 LEU 98 HB3 0.02 0.03 0.26 -0.04 1.64 1.91 1ug7A12 LEU 98 HG 0.00 -0.01 -0.37 -0.04 1.64 1.22 1ug7A12 LEU 98 HD13 -0.34 -0.00 -0.04 -0.04 0.93 0.51 1ug7A12 LEU 98 HD23 -0.12 -0.01 -0.05 -0.04 0.89 0.67 1ug7A12 LYS 99 H 0.03 0.86 0.09 -0.55 8.42 8.85 1ug7A12 LYS 99 HA 0.05 0.01 0.35 -0.75 4.32 3.97 1ug7A12 LYS 99 HB2 0.03 0.10 0.10 -0.04 1.87 2.05 1ug7A12 LYS 99 HB3 0.03 0.04 -0.02 -0.04 1.79 1.80 1ug7A12 LYS 99 HG2 0.03 0.01 0.02 -0.04 1.46 1.47 1ug7A12 LYS 99 HG3 0.04 -0.04 0.08 -0.04 1.46 1.50 1ug7A12 LYS 99 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 1ug7A12 LYS 99 HD3 0.05 -0.01 -0.02 -0.04 1.68 1.66 1ug7A12 LYS 99 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 1ug7A12 LYS 99 HE3 0.02 -0.01 -0.08 -0.04 2.99 2.88 1ug7A12 LYS 100 H 0.05 0.17 -1.09 -0.55 8.42 6.99 1ug7A12 LYS 100 HA 0.08 0.02 0.44 -0.75 4.32 4.10 1ug7A12 LYS 100 HB2 0.15 0.11 0.12 -0.04 1.87 2.22 1ug7A12 LYS 100 HB3 0.30 -0.05 0.07 -0.04 1.79 2.07 1ug7A12 LYS 100 HG2 0.09 -0.06 0.02 -0.04 1.46 1.46 1ug7A12 LYS 100 HG3 0.15 0.09 -0.02 -0.04 1.46 1.65 1ug7A12 LYS 100 HD2 0.17 0.01 0.03 -0.04 1.69 1.85 1ug7A12 LYS 100 HD3 0.05 -0.02 0.02 -0.04 1.68 1.69 1ug7A12 LYS 100 HE2 0.26 -0.05 -0.09 -0.04 2.99 3.08 1ug7A12 LYS 100 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.90 1ug7A12 LEU 101 H 0.06 0.83 -0.42 -0.55 8.37 8.30 1ug7A12 LEU 101 HA 0.05 0.08 0.76 -0.75 4.35 4.49 1ug7A12 LEU 101 HB2 0.03 0.10 0.09 -0.04 1.64 1.82 1ug7A12 LEU 101 HB3 0.06 -0.08 0.11 -0.04 1.64 1.69 1ug7A12 LEU 101 HG 0.07 0.21 0.07 -0.04 1.64 1.96 1ug7A12 LEU 101 HD13 -0.02 -0.04 0.05 -0.04 0.93 0.88 1ug7A12 LEU 101 HD23 0.21 -0.02 -0.10 -0.04 0.89 0.94 1ug7A12 GLU 102 H 0.06 0.48 -0.28 -0.55 8.60 8.31 1ug7A12 GLU 102 HA 0.07 0.05 0.43 -0.75 4.29 4.09 1ug7A12 GLU 102 HB2 0.05 0.14 0.25 -0.04 2.09 2.49 1ug7A12 GLU 102 HB3 0.05 0.01 0.07 -0.04 1.99 2.07 1ug7A12 GLU 102 HG2 0.06 -0.01 0.13 -0.04 2.34 2.48 1ug7A12 GLU 102 HG3 0.05 -0.07 0.04 -0.04 2.34 2.31 1ug7A12 PRO 103 HA 0.06 0.08 0.53 -0.51 4.44 4.60 1ug7A12 PRO 103 HB2 0.06 0.06 -0.06 -0.04 2.28 2.30 1ug7A12 PRO 103 HB3 0.04 0.03 0.05 -0.04 2.02 2.10 1ug7A12 PRO 103 HG2 0.05 0.15 0.05 -0.04 2.03 2.25 1ug7A12 PRO 103 HG3 0.04 0.04 0.05 -0.04 2.03 2.12 1ug7A12 PRO 103 HD2 0.06 0.11 -0.55 -0.04 3.68 3.25 1ug7A12 PRO 103 HD3 0.05 0.29 0.17 -0.04 3.65 4.12 1ug7A12 ILE 104 H 0.07 0.32 -0.21 -0.55 8.25 7.88 1ug7A12 ILE 104 HA 0.18 0.05 0.18 -0.75 4.18 3.84 1ug7A12 ILE 104 HB 0.03 0.02 0.08 -0.04 1.89 1.98 1ug7A12 ILE 104 HG12 0.20 -0.02 0.03 -0.04 1.49 1.66 1ug7A12 ILE 104 HG13 0.07 0.07 0.14 -0.04 1.21 1.45 1ug7A12 ILE 104 HG23 -0.18 -0.00 -0.13 -0.04 0.93 0.58 1ug7A12 ILE 104 HD13 -0.12 -0.02 0.02 -0.04 0.88 0.72 1ug7A12 LEU 105 H 0.06 0.35 -0.72 -0.55 8.37 7.51 1ug7A12 LEU 105 HA 0.05 0.03 0.42 -0.75 4.35 4.09 1ug7A12 LEU 105 HB2 0.09 0.31 0.09 -0.04 1.64 2.10 1ug7A12 LEU 105 HB3 0.17 -0.05 -0.14 -0.04 1.64 1.58 1ug7A12 LEU 105 HG 0.03 -0.01 -0.03 -0.04 1.64 1.59 1ug7A12 LEU 105 HD13 0.12 -0.00 -0.01 -0.04 0.93 1.00 1ug7A12 LEU 105 HD23 0.23 -0.03 0.02 -0.04 0.89 1.08 1ug7A12 LYS 106 H 0.08 0.20 -0.28 -0.55 8.42 7.86 1ug7A12 LYS 106 HA 0.07 -0.00 0.47 -0.75 4.32 4.10 1ug7A12 LYS 106 HB2 0.06 -0.00 0.27 -0.04 1.87 2.16 1ug7A12 LYS 106 HB3 0.05 -0.07 0.02 -0.04 1.79 1.75 1ug7A12 LYS 106 HG2 0.05 -0.08 -0.01 -0.04 1.46 1.38 1ug7A12 LYS 106 HG3 0.07 0.24 0.11 -0.04 1.46 1.83 1ug7A12 LYS 106 HD2 0.04 -0.03 -0.07 -0.04 1.69 1.59 1ug7A12 LYS 106 HD3 0.05 -0.06 -0.24 -0.04 1.68 1.39 1ug7A12 LYS 106 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 1ug7A12 LYS 106 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 1ug7A12 ASN 107 H 0.09 0.80 -0.03 -0.55 8.53 8.84 1ug7A12 ASN 107 HA 0.09 0.04 0.52 -0.75 4.76 4.66 1ug7A12 ASN 107 HB2 0.11 0.04 -0.08 -0.04 2.88 2.92 1ug7A12 ASN 107 HB3 0.10 0.11 -0.05 -0.04 2.79 2.91 1ug7A12 ASN 107 HD21 0.06 0.01 -0.07 -0.04 7.03 6.99 1ug7A12 ASN 107 HD22 0.04 -0.03 -0.03 -0.04 7.74 7.68 1ug7A12 ILE 108 H 0.10 0.37 -1.18 -0.55 8.25 6.99 1ug7A12 ILE 108 HA 0.03 0.20 0.34 -0.75 4.18 4.01 1ug7A12 ILE 108 HB 0.06 0.38 0.07 -0.04 1.89 2.35 1ug7A12 ILE 108 HG12 -0.09 0.24 0.07 -0.04 1.49 1.66 1ug7A12 ILE 108 HG13 -0.10 -0.08 0.03 -0.04 1.21 1.02 1ug7A12 ILE 108 HG23 -0.10 -0.08 -0.16 -0.04 0.93 0.54 1ug7A12 ILE 108 HD13 -0.27 -0.03 0.01 -0.04 0.88 0.55 1ug7A12 LEU 109 H 0.18 0.14 -0.16 -0.55 8.37 7.99 1ug7A12 LEU 109 HA 0.23 0.01 0.41 -0.75 4.35 4.25 1ug7A12 LEU 109 HB2 0.12 -0.01 0.03 -0.04 1.64 1.73 1ug7A12 LEU 109 HB3 0.12 0.04 -0.00 -0.04 1.64 1.76 1ug7A12 LEU 109 HG 0.39 -0.02 0.01 -0.04 1.64 1.98 1ug7A12 LEU 109 HD13 0.10 0.00 -0.01 -0.04 0.93 0.98 1ug7A12 LEU 109 HD23 0.07 -0.02 0.01 -0.04 0.89 0.91 1ug7A12 THR 110 H 0.12 0.02 -0.44 -0.55 8.28 7.43 1ug7A12 THR 110 HA 0.09 0.18 0.80 -0.75 4.39 4.70 1ug7A12 THR 110 HB 0.06 -0.04 -0.04 -0.04 4.32 4.27 1ug7A12 THR 110 HG23 0.07 0.00 0.01 -0.04 1.22 1.26 1ug7A12 TYR 111 H 0.24 0.29 -0.46 -0.55 8.29 7.82 1ug7A12 TYR 111 HA 0.03 0.04 0.86 -0.75 4.56 4.73 1ug7A12 TYR 111 HB2 0.04 0.04 -0.13 -0.04 3.06 2.97 1ug7A12 TYR 111 HB3 0.06 0.20 0.18 -0.04 2.98 3.37 1ug7A12 TYR 111 HD2 0.04 -0.06 -0.10 -0.04 7.15 6.98 1ug7A12 TYR 111 HE2 0.02 -0.11 -0.11 -0.04 6.85 6.60 1ug7A12 ASN 112 H -0.30 0.12 0.10 -0.55 8.53 7.91 1ug7A12 ASN 112 HA -0.23 -0.01 0.46 -0.75 4.76 4.22 1ug7A12 ASN 112 HB2 -0.19 0.04 0.02 -0.04 2.88 2.72 1ug7A12 ASN 112 HB3 -0.15 -0.05 0.09 -0.04 2.79 2.64 1ug7A12 ASN 112 HD21 -0.16 0.07 -0.04 -0.04 7.03 6.85 1ug7A12 ASN 112 HD22 -0.16 -0.05 -0.00 -0.04 7.74 7.48 1ug7A12 LYS 113 H -0.19 0.04 0.17 -0.55 8.42 7.89 1ug7A12 LYS 113 HA 0.00 0.07 0.25 -0.75 4.32 3.88 1ug7A12 LYS 113 HB2 -0.00 -0.01 0.14 -0.04 1.87 1.96 1ug7A12 LYS 113 HB3 0.05 -0.07 0.14 -0.04 1.79 1.87 1ug7A12 LYS 113 HG2 0.31 0.09 0.01 -0.04 1.46 1.83 1ug7A12 LYS 113 HG3 0.11 -0.04 0.06 -0.04 1.46 1.56 1ug7A12 LYS 113 HD2 0.09 -0.01 0.08 -0.04 1.69 1.81 1ug7A12 LYS 113 HD3 0.20 -0.05 0.09 -0.04 1.68 1.88 1ug7A12 LYS 113 HE2 0.12 0.17 0.16 -0.04 2.99 3.40 1ug7A12 LYS 113 HE3 0.12 -0.17 0.12 -0.04 2.99 3.02 1ug7A12 GLU 114 H 0.11 0.04 0.11 -0.55 8.60 8.32 1ug7A12 GLU 114 HA 0.09 -0.03 0.37 -0.75 4.29 3.97 1ug7A12 GLU 114 HB2 -0.03 0.19 -0.22 -0.04 2.09 1.99 1ug7A12 GLU 114 HB3 0.01 0.05 0.14 -0.04 1.99 2.15 1ug7A12 GLU 114 HG2 0.03 -0.06 0.01 -0.04 2.34 2.29 1ug7A12 GLU 114 HG3 -0.00 -0.03 -0.12 -0.04 2.34 2.15 1ug7A12 PHE 115 H 0.37 -0.04 0.05 -0.55 8.34 8.16 1ug7A12 PHE 115 HA 0.19 0.09 0.28 -0.75 4.62 4.42 1ug7A12 PHE 115 HB2 0.12 -0.08 0.16 -0.04 3.15 3.31 1ug7A12 PHE 115 HB3 0.12 0.24 0.02 -0.04 3.06 3.39 1ug7A12 PHE 115 HD2 0.25 0.03 0.02 -0.04 7.28 7.53 1ug7A12 PHE 115 HE2 0.07 -0.01 -0.08 -0.04 7.38 7.32 1ug7A12 PHE 115 HZ 0.03 -0.01 -0.19 -0.04 7.32 7.11 1ug7A12 PRO 116 HA -0.16 0.17 0.56 -0.51 4.44 4.50 1ug7A12 PRO 116 HB2 -0.74 -0.04 0.00 -0.04 2.28 1.46 1ug7A12 PRO 116 HB3 -0.28 0.04 0.11 -0.04 2.02 1.85 1ug7A12 PRO 116 HG2 -0.32 -0.01 0.06 -0.04 2.03 1.72 1ug7A12 PRO 116 HG3 -0.22 0.05 0.08 -0.04 2.03 1.90 1ug7A12 PRO 116 HD2 -0.95 0.02 0.20 -0.04 3.68 2.90 1ug7A12 PRO 116 HD3 -0.31 0.19 0.17 -0.04 3.65 3.66 1ug7A12 PHE 117 H 0.25 0.09 -0.11 -0.55 8.34 8.01 1ug7A12 PHE 117 HA 0.08 0.19 0.83 -0.75 4.62 4.96 1ug7A12 PHE 117 HB2 0.44 0.00 -0.06 -0.04 3.15 3.50 1ug7A12 PHE 117 HB3 0.20 0.01 -0.09 -0.04 3.06 3.13 1ug7A12 PHE 117 HD2 -0.10 0.02 -0.03 -0.04 7.28 7.13 1ug7A12 PHE 117 HE2 -0.10 0.01 -0.04 -0.04 7.38 7.21 1ug7A12 PHE 117 HZ -0.07 -0.02 -0.04 -0.04 7.32 7.15 1ug7A12 ASP 118 H 0.22 0.15 0.04 -0.55 8.40 8.26 1ug7A12 ASP 118 HA 0.14 0.17 0.56 -0.75 4.63 4.74 1ug7A12 ASP 118 HB2 0.10 -0.02 0.20 -0.04 2.71 2.95 1ug7A12 ASP 118 HB3 0.07 0.01 0.04 -0.04 2.70 2.77 1ug7A12 VAL 119 H 0.12 0.41 0.04 -0.55 8.24 8.26 1ug7A12 VAL 119 HA 0.04 0.12 0.81 -0.75 4.13 4.35 1ug7A12 VAL 119 HB -0.06 0.05 -0.08 -0.04 2.12 1.99 1ug7A12 VAL 119 HG13 0.25 0.01 -0.26 -0.04 0.97 0.93 1ug7A12 VAL 119 HG23 -0.03 0.02 -0.05 -0.04 0.95 0.84 1ug7A12 GLN 120 H -0.03 0.11 0.05 -0.55 8.47 8.06 1ug7A12 GLN 120 HA -0.05 0.09 0.43 -0.75 4.36 4.08 1ug7A12 GLN 120 HB2 -0.03 -0.06 0.12 -0.04 2.15 2.14 1ug7A12 GLN 120 HB3 -0.05 0.12 -0.04 -0.04 2.02 2.01 1ug7A12 GLN 120 HG2 -0.03 0.04 0.02 -0.04 2.40 2.40 1ug7A12 GLN 120 HG3 -0.02 -0.02 0.00 -0.04 2.39 2.31 1ug7A12 GLN 120 HE21 0.00 -0.01 -0.05 -0.04 6.97 6.87 1ug7A12 GLN 120 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.62 1ug7A12 PRO 121 HA -0.18 0.01 0.44 -0.51 4.44 4.20 1ug7A12 PRO 121 HB2 -0.10 0.12 0.03 -0.04 2.28 2.30 1ug7A12 PRO 121 HB3 -0.16 0.05 0.21 -0.04 2.02 2.08 1ug7A12 PRO 121 HG2 -0.06 0.02 0.04 -0.04 2.03 2.00 1ug7A12 PRO 121 HG3 -0.07 0.01 0.11 -0.04 2.03 2.04 1ug7A12 PRO 121 HD2 -0.06 0.05 0.20 -0.04 3.68 3.84 1ug7A12 PRO 121 HD3 -0.07 0.18 0.28 -0.04 3.65 3.99 1ug7A12 ILE 122 H -0.13 -0.01 0.07 -0.55 8.25 7.63 1ug7A12 ILE 122 HA -0.08 0.12 0.57 -0.75 4.18 4.04 1ug7A12 ILE 122 HB -0.11 -0.09 0.16 -0.04 1.89 1.80 1ug7A12 ILE 122 HG12 -0.09 0.01 -0.02 -0.04 1.49 1.35 1ug7A12 ILE 122 HG13 -0.09 0.07 -0.07 -0.04 1.21 1.08 1ug7A12 ILE 122 HG23 -0.07 -0.00 -0.16 -0.04 0.93 0.66 1ug7A12 ILE 122 HD13 -0.13 -0.01 -0.02 -0.04 0.88 0.68 1ug7A12 SER 123 H -0.05 0.27 0.17 -0.55 8.46 8.30 1ug7A12 SER 123 HA -0.04 0.10 0.62 -0.75 4.49 4.41 1ug7A12 SER 123 HB2 -0.04 0.01 -0.22 -0.04 3.95 3.66 1ug7A12 SER 123 HB3 -0.03 0.06 -0.10 -0.04 3.93 3.82 1ug7A12 GLY 124 H -0.03 0.16 -0.01 -0.55 8.43 8.00 1ug7A12 GLY 124 HA2 -0.02 0.14 0.79 -0.51 4.01 4.41 1ug7A12 GLY 124 HA3 -0.02 0.09 0.37 -0.51 4.01 3.93 1ug7A12 PRO 125 HA -0.02 0.02 0.56 -0.51 4.44 4.49 1ug7A12 PRO 125 HB2 -0.00 0.05 -0.08 -0.04 2.28 2.21 1ug7A12 PRO 125 HB3 -0.00 -0.01 0.07 -0.04 2.02 2.04 1ug7A12 PRO 125 HG2 0.01 0.11 0.07 -0.04 2.03 2.18 1ug7A12 PRO 125 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 1ug7A12 PRO 125 HD2 -0.01 0.16 0.20 -0.04 3.68 3.99 1ug7A12 PRO 125 HD3 -0.01 0.09 0.19 -0.04 3.65 3.88 1ug7A12 SER 126 H -0.02 0.00 0.16 -0.55 8.46 8.05 1ug7A12 SER 126 HA -0.05 0.23 0.72 -0.75 4.49 4.64 1ug7A12 SER 126 HB2 -0.02 -0.07 0.14 -0.04 3.95 3.96 1ug7A12 SER 126 HB3 -0.03 0.06 -0.08 -0.04 3.93 3.84 1ug7A12 SER 127 H -0.02 -0.02 0.09 -0.55 8.46 7.97 1ug7A12 SER 127 HA -0.01 -0.06 0.37 -0.75 4.49 4.04 1ug7A12 SER 127 HB2 -0.01 0.08 -0.45 -0.04 3.95 3.53 1ug7A12 SER 127 HB3 0.01 0.04 0.15 -0.04 3.93 4.08 1ug7A12 GLY 128 H -0.01 0.05 -0.03 -0.55 8.43 7.89 1ug7A12 GLY 128 HA2 -0.00 0.01 0.16 -0.51 4.01 3.67 1ug7A12 GLY 128 HA3 -0.00 0.23 0.47 -0.51 4.01 4.20