============================================================================= 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 -4.799 1.367 -1.800 -99.200 -91.000 TRP6 19 1.020 -3.807 -0.505 -2.812 -99.200 -91.000 PHE 29 1.000 -8.879 16.467 2.193 -99.200 -91.000 TRP 32 1.040 -10.983 22.117 -2.224 -99.200 -91.000 TRP6 32 1.020 -12.383 20.600 -1.105 -99.200 -91.000 TYR 42 0.840 -1.520 13.949 -0.154 -99.200 -91.000 HIS 48 0.900 -4.672 2.698 4.902 -99.200 -91.000 HIS 57 0.900 4.856 -16.318 6.121 -99.200 -91.000 PHE 62 1.000 -2.934 -5.711 -5.686 -99.200 -91.000 PHE 93 1.000 6.581 12.447 -5.372 -99.200 -91.000 TYR 111 0.840 4.124 0.274 -12.643 -99.200 -91.000 PHE 115 1.000 6.851 4.804 -9.060 -99.200 -91.000 PHE 117 1.000 7.821 11.133 -9.751 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ug7A17 GLY 1 HA2 -0.03 0.00 0.19 -0.51 4.01 3.67 1ug7A17 GLY 1 HA3 -0.02 -0.13 0.25 -0.51 4.01 3.60 1ug7A17 SER 2 H -0.00 0.12 0.14 -0.55 8.46 8.17 1ug7A17 SER 2 HA 0.01 0.27 1.05 -0.75 4.49 5.07 1ug7A17 SER 2 HB2 0.01 -0.03 0.06 -0.04 3.95 3.94 1ug7A17 SER 2 HB3 0.01 -0.05 -0.09 -0.04 3.93 3.76 1ug7A17 SER 3 H 0.01 0.10 0.12 -0.55 8.46 8.15 1ug7A17 SER 3 HA 0.00 0.20 0.71 -0.75 4.49 4.65 1ug7A17 SER 3 HB2 0.00 0.01 0.09 -0.04 3.95 4.01 1ug7A17 SER 3 HB3 -0.00 -0.05 -0.08 -0.04 3.93 3.76 1ug7A17 GLY 4 H 0.01 0.09 -0.03 -0.55 8.43 7.95 1ug7A17 GLY 4 HA2 0.00 0.06 0.29 -0.51 4.01 3.86 1ug7A17 GLY 4 HA3 0.00 0.13 0.61 -0.51 4.01 4.24 1ug7A17 SER 5 H -0.00 0.25 0.01 -0.55 8.46 8.17 1ug7A17 SER 5 HA -0.00 0.17 0.90 -0.75 4.49 4.81 1ug7A17 SER 5 HB2 0.00 -0.00 -0.13 -0.04 3.95 3.78 1ug7A17 SER 5 HB3 -0.00 0.00 0.13 -0.04 3.93 4.02 1ug7A17 SER 6 H -0.01 0.31 0.11 -0.55 8.46 8.32 1ug7A17 SER 6 HA -0.02 0.15 0.69 -0.75 4.49 4.55 1ug7A17 SER 6 HB2 -0.02 -0.00 -0.30 -0.04 3.95 3.59 1ug7A17 SER 6 HB3 -0.03 -0.04 -0.07 -0.04 3.93 3.75 1ug7A17 GLY 7 H -0.04 0.26 0.15 -0.55 8.43 8.25 1ug7A17 GLY 7 HA2 -0.13 0.27 1.02 -0.51 4.01 4.66 1ug7A17 GLY 7 HA3 -0.07 0.02 0.35 -0.51 4.01 3.81 1ug7A17 MET 8 H -0.24 0.18 0.10 -0.55 8.47 7.96 1ug7A17 MET 8 HA -0.18 -0.14 0.37 -0.75 4.52 3.82 1ug7A17 MET 8 HB2 -0.10 0.02 -0.13 -0.04 2.15 1.90 1ug7A17 MET 8 HB3 -0.06 0.32 0.13 -0.04 2.03 2.38 1ug7A17 MET 8 HG2 -0.06 -0.22 -0.07 -0.04 2.63 2.24 1ug7A17 MET 8 HG3 -0.05 -0.00 -0.05 -0.04 2.56 2.41 1ug7A17 MET 8 HE3 -0.00 0.01 0.01 -0.04 2.10 2.08 1ug7A17 SER 9 H -0.08 -0.14 -0.05 -0.55 8.46 7.65 1ug7A17 SER 9 HA -0.04 0.23 0.51 -0.75 4.49 4.43 1ug7A17 SER 9 HB2 -0.05 0.03 -0.42 -0.04 3.95 3.47 1ug7A17 SER 9 HB3 -0.03 -0.05 0.18 -0.04 3.93 3.98 1ug7A17 GLU 10 H -0.03 0.26 0.06 -0.55 8.60 8.34 1ug7A17 GLU 10 HA -0.03 0.11 0.41 -0.75 4.29 4.02 1ug7A17 GLU 10 HB2 -0.02 0.07 -0.00 -0.04 2.09 2.10 1ug7A17 GLU 10 HB3 -0.02 0.20 -0.05 -0.04 1.99 2.08 1ug7A17 GLU 10 HG2 -0.03 0.01 -0.08 -0.04 2.34 2.21 1ug7A17 GLU 10 HG3 -0.02 -0.02 -0.07 -0.04 2.34 2.19 1ug7A17 VAL 11 H -0.03 0.64 0.46 -0.55 8.24 8.76 1ug7A17 VAL 11 HA -0.05 0.10 0.39 -0.75 4.13 3.81 1ug7A17 VAL 11 HB -0.02 -0.05 0.13 -0.04 2.12 2.14 1ug7A17 VAL 11 HG13 -0.03 0.02 -0.04 -0.04 0.97 0.88 1ug7A17 VAL 11 HG23 -0.02 0.05 0.14 -0.04 0.95 1.07 1ug7A17 THR 12 H -0.04 0.06 -0.39 -0.55 8.28 7.36 1ug7A17 THR 12 HA 0.02 0.17 0.51 -0.75 4.39 4.33 1ug7A17 THR 12 HB -0.12 -0.33 0.10 -0.04 4.32 3.92 1ug7A17 THR 12 HG23 -0.37 0.03 -0.01 -0.04 1.22 0.82 1ug7A17 ARG 13 H -0.05 -0.09 -0.37 -0.55 8.46 7.39 1ug7A17 ARG 13 HA -0.01 0.08 0.40 -0.75 4.34 4.06 1ug7A17 ARG 13 HB2 -0.03 -0.24 0.16 -0.04 1.90 1.75 1ug7A17 ARG 13 HB3 -0.03 0.12 0.11 -0.04 1.80 1.97 1ug7A17 ARG 13 HG2 -0.01 0.04 0.01 -0.04 1.67 1.68 1ug7A17 ARG 13 HG3 -0.00 0.02 0.09 -0.04 1.67 1.73 1ug7A17 ARG 13 HD2 -0.01 0.04 0.02 -0.04 3.22 3.24 1ug7A17 ARG 13 HD3 -0.01 -0.09 0.05 -0.04 3.22 3.12 1ug7A17 SER 14 H -0.07 0.61 -0.29 -0.55 8.46 8.17 1ug7A17 SER 14 HA -0.05 0.09 0.56 -0.75 4.49 4.33 1ug7A17 SER 14 HB2 -0.07 0.10 0.08 -0.04 3.95 4.02 1ug7A17 SER 14 HB3 -0.09 -0.00 -0.00 -0.04 3.93 3.79 1ug7A17 LEU 15 H -0.17 0.24 -0.30 -0.55 8.37 7.58 1ug7A17 LEU 15 HA -0.64 0.06 0.50 -0.75 4.35 3.52 1ug7A17 LEU 15 HB2 -0.32 0.04 0.32 -0.04 1.64 1.63 1ug7A17 LEU 15 HB3 -1.27 0.01 0.07 -0.04 1.64 0.40 1ug7A17 LEU 15 HG -0.44 0.06 0.03 -0.04 1.64 1.25 1ug7A17 LEU 15 HD13 -0.58 -0.01 -0.01 -0.04 0.93 0.30 1ug7A17 LEU 15 HD23 -1.31 0.00 -0.02 -0.04 0.89 -0.48 1ug7A17 LEU 16 H -0.03 0.48 0.11 -0.55 8.37 8.38 1ug7A17 LEU 16 HA 0.38 0.06 0.35 -0.75 4.35 4.38 1ug7A17 LEU 16 HB2 0.09 0.02 0.09 -0.04 1.64 1.80 1ug7A17 LEU 16 HB3 0.17 0.12 0.19 -0.04 1.64 2.08 1ug7A17 LEU 16 HG 0.17 0.09 0.15 -0.04 1.64 2.01 1ug7A17 LEU 16 HD13 0.12 -0.01 0.07 -0.04 0.93 1.07 1ug7A17 LEU 16 HD23 0.48 -0.00 0.11 -0.04 0.89 1.45 1ug7A17 GLN 17 H -0.02 0.05 -1.18 -0.55 8.47 6.78 1ug7A17 GLN 17 HA 0.06 0.10 0.67 -0.75 4.36 4.44 1ug7A17 GLN 17 HB2 0.02 -0.00 0.05 -0.04 2.15 2.18 1ug7A17 GLN 17 HB3 -0.01 0.07 0.15 -0.04 2.02 2.19 1ug7A17 GLN 17 HG2 -0.01 0.01 -0.02 -0.04 2.40 2.34 1ug7A17 GLN 17 HG3 0.02 -0.07 -0.30 -0.04 2.39 2.00 1ug7A17 GLN 17 HE21 0.02 -0.02 -0.06 -0.04 6.97 6.87 1ug7A17 GLN 17 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.63 1ug7A17 ARG 18 H -0.06 0.92 0.28 -0.55 8.46 9.05 1ug7A17 ARG 18 HA 0.01 -0.03 0.34 -0.75 4.34 3.91 1ug7A17 ARG 18 HB2 -0.03 -0.06 0.10 -0.04 1.90 1.87 1ug7A17 ARG 18 HB3 -0.09 0.10 0.21 -0.04 1.80 1.98 1ug7A17 ARG 18 HG2 -0.32 -0.07 -0.02 -0.04 1.67 1.21 1ug7A17 ARG 18 HG3 -0.40 0.09 0.22 -0.04 1.67 1.55 1ug7A17 ARG 18 HD2 0.14 -0.00 -0.66 -0.04 3.22 2.66 1ug7A17 ARG 18 HD3 0.05 -0.03 -0.20 -0.04 3.22 3.00 1ug7A17 TRP 19 H 0.09 0.92 -0.44 -0.55 7.97 7.99 1ug7A17 TRP 19 HA 0.01 0.03 0.46 -0.75 4.62 4.36 1ug7A17 TRP 19 HB2 0.03 0.16 -0.04 -0.04 3.23 3.33 1ug7A17 TRP 19 HB3 0.01 -0.04 -0.04 -0.04 3.23 3.12 1ug7A17 TRP 19 HD1 0.03 -0.02 -0.04 -0.04 7.22 7.14 1ug7A17 TRP 19 HE1 0.08 0.01 -0.15 -0.04 10.20 10.10 1ug7A17 TRP 19 HE3 0.02 0.06 -0.15 -0.04 7.59 7.48 1ug7A17 TRP 19 HZ2 -0.10 0.12 -0.07 -0.04 7.44 7.35 1ug7A17 TRP 19 HZ3 -0.19 -0.02 -0.02 -0.04 7.13 6.87 1ug7A17 TRP 19 HH2 -0.54 -0.04 -0.01 -0.04 7.19 6.57 1ug7A17 GLY 20 H 0.25 0.44 -0.04 -0.55 8.43 8.53 1ug7A17 GLY 20 HA2 0.11 -0.07 0.42 -0.51 4.01 3.95 1ug7A17 GLY 20 HA3 0.11 0.15 0.40 -0.51 4.01 4.16 1ug7A17 ALA 21 H 0.10 0.66 -0.67 -0.55 8.40 7.94 1ug7A17 ALA 21 HA 0.02 -0.03 0.42 -0.75 4.34 4.00 1ug7A17 ALA 21 HB3 0.03 0.03 -0.04 -0.04 1.41 1.39 1ug7A17 SER 22 H 0.09 0.87 -0.27 -0.55 8.46 8.61 1ug7A17 SER 22 HA 0.01 0.08 0.65 -0.75 4.49 4.47 1ug7A17 SER 22 HB2 0.11 0.24 0.30 -0.04 3.95 4.56 1ug7A17 SER 22 HB3 0.05 -0.08 0.02 -0.04 3.93 3.88 1ug7A17 LEU 23 H 0.07 0.37 0.04 -0.55 8.37 8.30 1ug7A17 LEU 23 HA 0.16 0.03 0.31 -0.75 4.35 4.09 1ug7A17 LEU 23 HB2 0.05 0.04 0.03 -0.04 1.64 1.72 1ug7A17 LEU 23 HB3 0.05 0.04 0.13 -0.04 1.64 1.83 1ug7A17 LEU 23 HG 0.06 -0.02 -0.29 -0.04 1.64 1.34 1ug7A17 LEU 23 HD13 0.04 0.01 -0.14 -0.04 0.93 0.80 1ug7A17 LEU 23 HD23 0.03 0.04 -0.11 -0.04 0.89 0.80 1ug7A17 ARG 24 H 0.02 0.55 -0.08 -0.55 8.46 8.39 1ug7A17 ARG 24 HA -0.04 -0.01 0.34 -0.75 4.34 3.88 1ug7A17 ARG 24 HB2 -0.01 0.31 0.17 -0.04 1.90 2.32 1ug7A17 ARG 24 HB3 -0.06 -0.01 -0.03 -0.04 1.80 1.67 1ug7A17 ARG 24 HG2 -0.00 -0.07 0.07 -0.04 1.67 1.63 1ug7A17 ARG 24 HG3 0.01 0.06 0.03 -0.04 1.67 1.72 1ug7A17 ARG 24 HD2 -0.05 -0.04 -0.04 -0.04 3.22 3.05 1ug7A17 ARG 24 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.14 1ug7A17 ARG 25 H -0.10 0.37 -0.28 -0.55 8.46 7.90 1ug7A17 ARG 25 HA -0.40 -0.05 0.34 -0.75 4.34 3.48 1ug7A17 ARG 25 HB2 -0.10 0.41 0.24 -0.04 1.90 2.40 1ug7A17 ARG 25 HB3 -0.15 0.03 0.00 -0.04 1.80 1.64 1ug7A17 ARG 25 HG2 -0.18 -0.05 0.03 -0.04 1.67 1.43 1ug7A17 ARG 25 HG3 -0.29 -0.08 0.10 -0.04 1.67 1.37 1ug7A17 ARG 25 HD2 -0.04 0.06 0.08 -0.04 3.22 3.28 1ug7A17 ARG 25 HD3 0.00 0.02 0.04 -0.04 3.22 3.24 1ug7A17 GLY 26 H -0.15 0.51 -0.64 -0.55 8.43 7.60 1ug7A17 GLY 26 HA2 -0.16 -0.05 0.43 -0.51 4.01 3.72 1ug7A17 GLY 26 HA3 -0.27 0.05 0.34 -0.51 4.01 3.62 1ug7A17 ALA 27 H -0.15 0.71 0.02 -0.55 8.40 8.44 1ug7A17 ALA 27 HA -0.01 -0.02 0.49 -0.75 4.34 4.04 1ug7A17 ALA 27 HB3 -0.07 0.03 0.10 -0.04 1.41 1.43 1ug7A17 ASP 28 H -0.55 0.45 -0.12 -0.55 8.40 7.62 1ug7A17 ASP 28 HA -0.85 0.00 0.30 -0.75 4.63 3.33 1ug7A17 ASP 28 HB2 -1.09 0.25 0.18 -0.04 2.71 2.01 1ug7A17 ASP 28 HB3 -2.07 -0.02 -0.06 -0.04 2.70 0.50 1ug7A17 PHE 29 H -0.90 0.35 -0.52 -0.55 8.34 6.71 1ug7A17 PHE 29 HA -0.33 0.01 0.49 -0.75 4.62 4.04 1ug7A17 PHE 29 HB2 -0.25 0.19 0.10 -0.04 3.15 3.15 1ug7A17 PHE 29 HB3 -0.14 -0.03 -0.01 -0.04 3.06 2.84 1ug7A17 PHE 29 HD2 -0.26 -0.04 -0.04 -0.04 7.28 6.90 1ug7A17 PHE 29 HE2 -0.11 -0.02 -0.11 -0.04 7.38 7.10 1ug7A17 PHE 29 HZ -0.09 -0.02 -0.04 -0.04 7.32 7.13 1ug7A17 ASP 30 H -0.03 0.50 0.01 -0.55 8.40 8.33 1ug7A17 ASP 30 HA 0.07 -0.07 0.22 -0.75 4.63 4.10 1ug7A17 ASP 30 HB2 0.12 0.09 0.16 -0.04 2.71 3.03 1ug7A17 ASP 30 HB3 0.03 0.02 0.05 -0.04 2.70 2.76 1ug7A17 SER 31 H -0.14 0.77 -0.28 -0.55 8.46 8.28 1ug7A17 SER 31 HA 0.05 -0.01 0.34 -0.75 4.49 4.12 1ug7A17 SER 31 HB2 -0.17 0.13 0.06 -0.04 3.95 3.92 1ug7A17 SER 31 HB3 0.17 -0.00 -0.01 -0.04 3.93 4.06 1ug7A17 TRP 32 H -0.08 0.42 0.03 -0.55 7.97 7.79 1ug7A17 TRP 32 HA 0.03 -0.03 0.38 -0.75 4.62 4.25 1ug7A17 TRP 32 HB2 0.09 -0.18 0.23 -0.04 3.23 3.33 1ug7A17 TRP 32 HB3 0.05 -0.05 0.07 -0.04 3.23 3.25 1ug7A17 TRP 32 HD1 0.01 -0.09 0.04 -0.04 7.22 7.14 1ug7A17 TRP 32 HE1 -0.01 -0.06 0.04 -0.04 10.20 10.12 1ug7A17 TRP 32 HE3 0.13 -0.05 -0.04 -0.04 7.59 7.60 1ug7A17 TRP 32 HZ2 -0.04 -0.03 0.01 -0.04 7.44 7.35 1ug7A17 TRP 32 HZ3 0.12 -0.02 -0.04 -0.04 7.13 7.14 1ug7A17 TRP 32 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.11 1ug7A17 GLY 33 H 0.27 0.10 0.11 -0.55 8.43 8.37 1ug7A17 GLY 33 HA2 0.11 0.11 0.24 -0.51 4.01 3.96 1ug7A17 GLY 33 HA3 0.13 0.09 0.65 -0.51 4.01 4.38 1ug7A17 GLN 34 H 0.15 0.66 0.01 -0.55 8.47 8.74 1ug7A17 GLN 34 HA 0.03 0.27 0.95 -0.75 4.36 4.85 1ug7A17 GLN 34 HB2 0.28 -0.00 0.16 -0.04 2.15 2.54 1ug7A17 GLN 34 HB3 -0.31 -0.12 0.21 -0.04 2.02 1.76 1ug7A17 GLN 34 HG2 0.05 0.09 0.01 -0.04 2.40 2.51 1ug7A17 GLN 34 HG3 0.29 0.05 -0.08 -0.04 2.39 2.61 1ug7A17 GLN 34 HE21 -0.19 -0.12 0.06 -0.04 6.97 6.68 1ug7A17 GLN 34 HE22 -0.23 0.04 0.03 -0.04 7.69 7.49 1ug7A17 LEU 35 H 0.03 0.32 -0.41 -0.55 8.37 7.77 1ug7A17 LEU 35 HA 0.03 0.05 0.26 -0.75 4.35 3.93 1ug7A17 LEU 35 HB2 0.01 -0.00 0.01 -0.04 1.64 1.62 1ug7A17 LEU 35 HB3 0.04 0.07 0.01 -0.04 1.64 1.71 1ug7A17 LEU 35 HG 0.04 0.02 -0.03 -0.04 1.64 1.62 1ug7A17 LEU 35 HD13 0.03 0.04 0.01 -0.04 0.93 0.97 1ug7A17 LEU 35 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 1ug7A17 VAL 36 H -0.04 0.15 -0.23 -0.55 8.24 7.57 1ug7A17 VAL 36 HA -0.05 0.09 0.31 -0.75 4.13 3.73 1ug7A17 VAL 36 HB -0.04 0.07 0.08 -0.04 2.12 2.19 1ug7A17 VAL 36 HG13 -0.08 0.01 -0.02 -0.04 0.97 0.83 1ug7A17 VAL 36 HG23 -0.08 0.02 -0.10 -0.04 0.95 0.74 1ug7A17 GLU 37 H -0.25 0.09 -0.10 -0.55 8.60 7.80 1ug7A17 GLU 37 HA -0.30 0.00 0.35 -0.75 4.29 3.59 1ug7A17 GLU 37 HB2 -0.72 -0.01 0.14 -0.04 2.09 1.46 1ug7A17 GLU 37 HB3 -1.84 0.04 -0.04 -0.04 1.99 0.12 1ug7A17 GLU 37 HG2 -0.41 -0.01 0.05 -0.04 2.34 1.94 1ug7A17 GLU 37 HG3 -0.32 -0.02 0.05 -0.04 2.34 2.01 1ug7A17 ALA 38 H -0.24 0.67 -0.28 -0.55 8.40 8.01 1ug7A17 ALA 38 HA -0.22 -0.04 0.43 -0.75 4.34 3.75 1ug7A17 ALA 38 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 1ug7A17 ILE 39 H -0.07 0.82 0.07 -0.55 8.25 8.52 1ug7A17 ILE 39 HA 0.14 -0.10 0.40 -0.75 4.18 3.87 1ug7A17 ILE 39 HB -0.03 0.16 0.20 -0.04 1.89 2.18 1ug7A17 ILE 39 HG12 0.07 0.13 0.18 -0.04 1.49 1.83 1ug7A17 ILE 39 HG13 0.06 0.01 0.08 -0.04 1.21 1.32 1ug7A17 ILE 39 HG23 0.01 -0.03 -0.07 -0.04 0.93 0.79 1ug7A17 ILE 39 HD13 0.01 -0.04 -0.07 -0.04 0.88 0.74 1ug7A17 ASP 40 H -0.11 0.49 -0.10 -0.55 8.40 8.14 1ug7A17 ASP 40 HA -0.05 -0.04 0.32 -0.75 4.63 4.11 1ug7A17 ASP 40 HB2 -0.13 0.06 0.17 -0.04 2.71 2.76 1ug7A17 ASP 40 HB3 -0.10 0.01 -0.01 -0.04 2.70 2.56 1ug7A17 GLU 41 H -0.16 0.85 -0.03 -0.55 8.60 8.72 1ug7A17 GLU 41 HA -0.07 -0.05 0.35 -0.75 4.29 3.77 1ug7A17 GLU 41 HB2 0.02 -0.01 0.06 -0.04 2.09 2.12 1ug7A17 GLU 41 HB3 -0.33 0.07 0.24 -0.04 1.99 1.93 1ug7A17 GLU 41 HG2 -0.02 -0.10 -0.02 -0.04 2.34 2.16 1ug7A17 GLU 41 HG3 -0.03 0.08 -0.04 -0.04 2.34 2.31 1ug7A17 TYR 42 H -0.40 0.67 0.08 -0.55 8.29 8.08 1ug7A17 TYR 42 HA -0.06 -0.06 0.31 -0.75 4.56 4.00 1ug7A17 TYR 42 HB2 -0.04 0.08 0.20 -0.04 3.06 3.26 1ug7A17 TYR 42 HB3 -0.07 -0.10 0.02 -0.04 2.98 2.79 1ug7A17 TYR 42 HD2 -0.03 -0.05 -0.12 -0.04 7.15 6.91 1ug7A17 TYR 42 HE2 -0.01 0.01 -0.10 -0.04 6.85 6.71 1ug7A17 GLN 43 H 0.09 0.70 -0.00 -0.55 8.47 8.71 1ug7A17 GLN 43 HA 0.00 -0.08 0.33 -0.75 4.36 3.85 1ug7A17 GLN 43 HB2 -0.00 0.16 0.14 -0.04 2.15 2.40 1ug7A17 GLN 43 HB3 0.00 -0.06 -0.01 -0.04 2.02 1.91 1ug7A17 GLN 43 HG2 0.00 -0.08 0.01 -0.04 2.40 2.29 1ug7A17 GLN 43 HG3 0.04 0.08 0.05 -0.04 2.39 2.52 1ug7A17 GLN 43 HE21 -0.00 -0.02 -0.05 -0.04 6.97 6.86 1ug7A17 GLN 43 HE22 -0.00 0.01 -0.05 -0.04 7.69 7.60 1ug7A17 ILE 44 H -0.03 0.86 -0.00 -0.55 8.25 8.52 1ug7A17 ILE 44 HA -0.00 -0.07 0.39 -0.75 4.18 3.74 1ug7A17 ILE 44 HB -0.10 0.33 0.28 -0.04 1.89 2.36 1ug7A17 ILE 44 HG12 -0.02 -0.05 0.00 -0.04 1.49 1.38 1ug7A17 ILE 44 HG13 0.05 -0.08 0.05 -0.04 1.21 1.19 1ug7A17 ILE 44 HG23 -0.51 -0.04 -0.09 -0.04 0.93 0.24 1ug7A17 ILE 44 HD13 -0.02 -0.06 0.05 -0.04 0.88 0.81 1ug7A17 LEU 45 H -0.12 0.78 0.04 -0.55 8.37 8.52 1ug7A17 LEU 45 HA -0.16 -0.05 0.39 -0.75 4.35 3.78 1ug7A17 LEU 45 HB2 -0.03 -0.03 0.09 -0.04 1.64 1.63 1ug7A17 LEU 45 HB3 -0.03 0.16 0.12 -0.04 1.64 1.85 1ug7A17 LEU 45 HG -0.21 -0.01 -0.16 -0.04 1.64 1.22 1ug7A17 LEU 45 HD13 -0.00 -0.02 0.07 -0.04 0.93 0.94 1ug7A17 LEU 45 HD23 -0.01 -0.03 -0.05 -0.04 0.89 0.77 1ug7A17 ALA 46 H -0.05 0.78 -0.20 -0.55 8.40 8.37 1ug7A17 ALA 46 HA -0.14 -0.08 0.51 -0.75 4.34 3.88 1ug7A17 ALA 46 HB3 -0.07 -0.00 0.14 -0.04 1.41 1.44 1ug7A17 ARG 47 H 0.03 0.83 0.16 -0.55 8.46 8.92 1ug7A17 ARG 47 HA 0.02 -0.04 0.40 -0.75 4.34 3.95 1ug7A17 ARG 47 HB2 0.20 0.14 0.13 -0.04 1.90 2.33 1ug7A17 ARG 47 HB3 0.08 -0.06 0.05 -0.04 1.80 1.83 1ug7A17 ARG 47 HG2 0.03 -0.03 0.01 -0.04 1.67 1.63 1ug7A17 ARG 47 HG3 0.01 -0.06 0.03 -0.04 1.67 1.61 1ug7A17 ARG 47 HD2 0.01 -0.06 -0.20 -0.04 3.22 2.93 1ug7A17 ARG 47 HD3 0.06 0.05 -0.22 -0.04 3.22 3.07 1ug7A17 HIS 48 H 0.24 0.52 -0.44 -0.55 8.41 8.19 1ug7A17 HIS 48 HA 0.10 0.02 0.51 -0.75 4.63 4.51 1ug7A17 HIS 48 HB2 0.16 0.13 0.17 -0.04 3.26 3.67 1ug7A17 HIS 48 HB3 0.46 -0.09 0.00 -0.04 3.20 3.53 1ug7A17 HIS 48 HD2 0.15 -0.03 -0.06 -0.04 6.97 6.98 1ug7A17 HIS 48 HE1 0.04 -0.04 -0.04 -0.04 7.75 7.66 1ug7A17 LEU 49 H -0.09 0.63 0.00 -0.55 8.37 8.37 1ug7A17 LEU 49 HA -0.54 -0.03 0.41 -0.75 4.35 3.44 1ug7A17 LEU 49 HB2 -0.25 0.18 0.34 -0.04 1.64 1.87 1ug7A17 LEU 49 HB3 -0.36 0.09 -0.01 -0.04 1.64 1.31 1ug7A17 LEU 49 HG -0.72 0.10 0.08 -0.04 1.64 1.07 1ug7A17 LEU 49 HD13 -0.31 -0.05 -0.06 -0.04 0.93 0.47 1ug7A17 LEU 49 HD23 -1.09 -0.01 0.08 -0.04 0.89 -0.17 1ug7A17 GLN 50 H -0.08 0.53 -0.10 -0.55 8.47 8.27 1ug7A17 GLN 50 HA -0.09 -0.10 0.35 -0.75 4.36 3.77 1ug7A17 GLN 50 HB2 -0.03 0.18 0.04 -0.04 2.15 2.30 1ug7A17 GLN 50 HB3 -0.05 0.03 -0.03 -0.04 2.02 1.93 1ug7A17 GLN 50 HG2 -0.09 -0.14 0.06 -0.04 2.40 2.19 1ug7A17 GLN 50 HG3 -0.06 0.27 0.08 -0.04 2.39 2.64 1ug7A17 GLN 50 HE21 -0.06 -0.00 -0.08 -0.04 6.97 6.78 1ug7A17 GLN 50 HE22 -0.05 -0.01 -0.06 -0.04 7.69 7.53 1ug7A17 LYS 51 H 0.01 0.38 -0.43 -0.55 8.42 7.83 1ug7A17 LYS 51 HA -0.00 0.01 0.24 -0.75 4.32 3.80 1ug7A17 LYS 51 HB2 0.03 0.12 0.20 -0.04 1.87 2.18 1ug7A17 LYS 51 HB3 0.07 -0.01 -0.01 -0.04 1.79 1.80 1ug7A17 LYS 51 HG2 -0.03 -0.05 0.03 -0.04 1.46 1.38 1ug7A17 LYS 51 HG3 -0.01 -0.04 0.09 -0.04 1.46 1.46 1ug7A17 LYS 51 HD2 -0.06 0.15 0.05 -0.04 1.69 1.79 1ug7A17 LYS 51 HD3 -0.10 -0.05 0.01 -0.04 1.68 1.50 1ug7A17 LYS 51 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.91 1ug7A17 LYS 51 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 1ug7A17 GLU 52 H 0.01 0.49 -0.72 -0.55 8.60 7.83 1ug7A17 GLU 52 HA 0.02 0.10 0.80 -0.75 4.29 4.46 1ug7A17 GLU 52 HB2 -0.05 0.20 0.15 -0.04 2.09 2.34 1ug7A17 GLU 52 HB3 -0.16 -0.12 0.00 -0.04 1.99 1.67 1ug7A17 GLU 52 HG2 0.08 0.03 -0.11 -0.04 2.34 2.30 1ug7A17 GLU 52 HG3 0.42 0.09 -0.02 -0.04 2.34 2.79 1ug7A17 ALA 53 H -0.08 0.33 0.19 -0.55 8.40 8.28 1ug7A17 ALA 53 HA -0.07 -0.06 0.39 -0.75 4.34 3.85 1ug7A17 ALA 53 HB3 -0.10 -0.01 0.05 -0.04 1.41 1.31 1ug7A17 GLN 54 H -0.03 0.89 -0.37 -0.55 8.47 8.41 1ug7A17 GLN 54 HA -0.03 0.22 0.88 -0.75 4.36 4.68 1ug7A17 GLN 54 HB2 -0.03 -0.11 0.08 -0.04 2.15 2.04 1ug7A17 GLN 54 HB3 -0.04 0.36 -0.02 -0.04 2.02 2.28 1ug7A17 GLN 54 HG2 -0.04 -0.15 -0.21 -0.04 2.40 1.96 1ug7A17 GLN 54 HG3 -0.02 0.10 -0.38 -0.04 2.39 2.04 1ug7A17 GLN 54 HE21 -0.02 -0.11 -0.30 -0.04 6.97 6.50 1ug7A17 GLN 54 HE22 -0.02 -0.03 -0.10 -0.04 7.69 7.50 1ug7A17 ALA 55 H -0.00 0.43 -0.46 -0.55 8.40 7.82 1ug7A17 ALA 55 HA 0.02 0.18 0.44 -0.75 4.34 4.22 1ug7A17 ALA 55 HB3 0.04 -0.01 0.09 -0.04 1.41 1.50 1ug7A17 GLN 56 H 0.01 0.11 0.22 -0.55 8.47 8.27 1ug7A17 GLN 56 HA -0.02 0.04 0.41 -0.75 4.36 4.03 1ug7A17 GLN 56 HB2 0.04 -0.00 0.04 -0.04 2.15 2.18 1ug7A17 GLN 56 HB3 0.01 0.02 0.17 -0.04 2.02 2.18 1ug7A17 GLN 56 HG2 0.03 -0.05 0.13 -0.04 2.40 2.46 1ug7A17 GLN 56 HG3 0.06 0.06 -0.05 -0.04 2.39 2.42 1ug7A17 GLN 56 HE21 0.02 0.02 0.04 -0.04 6.97 7.01 1ug7A17 GLN 56 HE22 0.02 -0.03 0.02 -0.04 7.69 7.66 1ug7A17 HIS 57 H -0.12 0.09 0.18 -0.55 8.41 8.02 1ug7A17 HIS 57 HA 0.01 -0.03 0.34 -0.75 4.63 4.19 1ug7A17 HIS 57 HB2 0.01 -0.03 -0.29 -0.04 3.26 2.91 1ug7A17 HIS 57 HB3 0.01 0.09 0.19 -0.04 3.20 3.44 1ug7A17 HIS 57 HD2 0.00 -0.01 -0.02 -0.04 6.97 6.90 1ug7A17 HIS 57 HE1 0.00 -0.02 0.02 -0.04 7.75 7.70 1ug7A17 ASN 58 H 0.03 0.44 -0.33 -0.55 8.53 8.13 1ug7A17 ASN 58 HA 0.05 -0.04 0.25 -0.75 4.76 4.26 1ug7A17 ASN 58 HB2 0.06 -0.08 -0.15 -0.04 2.88 2.66 1ug7A17 ASN 58 HB3 0.06 0.10 0.21 -0.04 2.79 3.12 1ug7A17 ASN 58 HD21 0.05 0.04 0.00 -0.04 7.03 7.08 1ug7A17 ASN 58 HD22 0.06 -0.01 0.03 -0.04 7.74 7.78 1ug7A17 ASN 59 H 0.06 0.00 -0.22 -0.55 8.53 7.82 1ug7A17 ASN 59 HA 0.05 0.31 1.00 -0.75 4.76 5.37 1ug7A17 ASN 59 HB2 0.05 0.33 -0.11 -0.04 2.88 3.11 1ug7A17 ASN 59 HB3 0.04 -0.14 0.21 -0.04 2.79 2.85 1ug7A17 ASN 59 HD21 0.04 0.15 -0.02 -0.04 7.03 7.16 1ug7A17 ASN 59 HD22 0.02 -0.06 0.01 -0.04 7.74 7.68 1ug7A17 SER 60 H 0.08 0.38 0.01 -0.55 8.46 8.37 1ug7A17 SER 60 HA 0.11 0.14 0.61 -0.75 4.49 4.60 1ug7A17 SER 60 HB2 0.14 0.04 -0.20 -0.04 3.95 3.89 1ug7A17 SER 60 HB3 0.32 -0.17 0.04 -0.04 3.93 4.08 1ug7A17 GLU 61 H 0.16 0.11 0.11 -0.55 8.60 8.43 1ug7A17 GLU 61 HA -0.00 0.30 0.90 -0.75 4.29 4.74 1ug7A17 GLU 61 HB2 -0.14 -0.13 0.07 -0.04 2.09 1.84 1ug7A17 GLU 61 HB3 -0.15 -0.01 0.11 -0.04 1.99 1.90 1ug7A17 GLU 61 HG2 -0.05 -0.02 -0.18 -0.04 2.34 2.05 1ug7A17 GLU 61 HG3 -0.02 0.12 -0.13 -0.04 2.34 2.28 1ug7A17 PHE 62 H 0.29 0.11 -0.30 -0.55 8.34 7.88 1ug7A17 PHE 62 HA 0.04 0.18 0.96 -0.75 4.62 5.04 1ug7A17 PHE 62 HB2 0.06 0.03 0.02 -0.04 3.15 3.22 1ug7A17 PHE 62 HB3 0.05 0.04 -0.04 -0.04 3.06 3.08 1ug7A17 PHE 62 HD2 0.08 -0.03 -0.02 -0.04 7.28 7.27 1ug7A17 PHE 62 HE2 0.10 0.02 -0.01 -0.04 7.38 7.44 1ug7A17 PHE 62 HZ 0.03 0.00 0.05 -0.04 7.32 7.36 1ug7A17 THR 63 H 0.15 0.15 0.20 -0.55 8.28 8.23 1ug7A17 THR 63 HA 0.08 0.26 0.80 -0.75 4.39 4.77 1ug7A17 THR 63 HB 0.05 0.12 0.09 -0.04 4.32 4.54 1ug7A17 THR 63 HG23 0.09 -0.02 0.04 -0.04 1.22 1.29 1ug7A17 GLU 64 H 0.05 0.25 0.20 -0.55 8.60 8.55 1ug7A17 GLU 64 HA 0.03 0.11 0.40 -0.75 4.29 4.07 1ug7A17 GLU 64 HB2 0.03 -0.01 0.21 -0.04 2.09 2.28 1ug7A17 GLU 64 HB3 0.02 0.06 0.02 -0.04 1.99 2.05 1ug7A17 GLU 64 HG2 0.03 0.02 0.12 -0.04 2.34 2.47 1ug7A17 GLU 64 HG3 0.02 0.06 0.08 -0.04 2.34 2.45 1ug7A17 GLU 65 H 0.05 0.12 -0.09 -0.55 8.60 8.14 1ug7A17 GLU 65 HA 0.05 0.05 0.33 -0.75 4.29 3.96 1ug7A17 GLU 65 HB2 0.09 -0.01 0.04 -0.04 2.09 2.17 1ug7A17 GLU 65 HB3 0.13 0.19 0.07 -0.04 1.99 2.33 1ug7A17 GLU 65 HG2 0.05 -0.01 0.07 -0.04 2.34 2.40 1ug7A17 GLU 65 HG3 0.05 -0.08 0.09 -0.04 2.34 2.36 1ug7A17 GLN 66 H 0.08 0.11 -0.56 -0.55 8.47 7.55 1ug7A17 GLN 66 HA -0.01 0.19 0.60 -0.75 4.36 4.39 1ug7A17 GLN 66 HB2 0.19 -0.10 0.24 -0.04 2.15 2.44 1ug7A17 GLN 66 HB3 0.30 -0.06 -0.00 -0.04 2.02 2.22 1ug7A17 GLN 66 HG2 0.15 0.32 0.13 -0.04 2.40 2.96 1ug7A17 GLN 66 HG3 0.14 -0.03 0.07 -0.04 2.39 2.54 1ug7A17 GLN 66 HE21 0.10 0.15 0.18 -0.04 6.97 7.36 1ug7A17 GLN 66 HE22 0.03 -0.09 0.14 -0.04 7.69 7.73 1ug7A17 LYS 67 H 0.05 0.75 0.12 -0.55 8.42 8.78 1ug7A17 LYS 67 HA -0.11 -0.01 0.39 -0.75 4.32 3.83 1ug7A17 LYS 67 HB2 -0.01 -0.00 0.12 -0.04 1.87 1.94 1ug7A17 LYS 67 HB3 -0.04 0.05 -0.02 -0.04 1.79 1.74 1ug7A17 LYS 67 HG2 0.02 0.01 -0.14 -0.04 1.46 1.30 1ug7A17 LYS 67 HG3 0.12 -0.06 -0.21 -0.04 1.46 1.27 1ug7A17 LYS 67 HD2 0.11 0.20 -0.38 -0.04 1.69 1.58 1ug7A17 LYS 67 HD3 0.05 -0.08 -0.21 -0.04 1.68 1.39 1ug7A17 LYS 67 HE2 0.04 0.20 0.00 -0.04 2.99 3.19 1ug7A17 LYS 67 HE3 0.07 -0.05 -0.03 -0.04 2.99 2.95 1ug7A17 LYS 68 H -0.04 0.97 0.10 -0.55 8.42 8.89 1ug7A17 LYS 68 HA -0.10 -0.01 0.29 -0.75 4.32 3.75 1ug7A17 LYS 68 HB2 -0.06 -0.02 0.05 -0.04 1.87 1.80 1ug7A17 LYS 68 HB3 -0.03 0.10 0.01 -0.04 1.79 1.82 1ug7A17 LYS 68 HG2 -0.01 -0.06 -0.05 -0.04 1.46 1.29 1ug7A17 LYS 68 HG3 -0.08 0.16 -0.21 -0.04 1.46 1.28 1ug7A17 LYS 68 HD2 -0.14 -0.02 -0.27 -0.04 1.69 1.21 1ug7A17 LYS 68 HD3 -0.13 -0.06 -0.13 -0.04 1.68 1.31 1ug7A17 LYS 68 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.89 1ug7A17 LYS 68 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 1ug7A17 THR 69 H -0.18 0.25 -0.99 -0.55 8.28 6.81 1ug7A17 THR 69 HA -0.49 0.01 0.61 -0.75 4.39 3.77 1ug7A17 THR 69 HB -0.40 0.26 0.20 -0.04 4.32 4.33 1ug7A17 THR 69 HG23 -0.68 -0.04 -0.13 -0.04 1.22 0.33 1ug7A17 ILE 70 H -0.23 0.52 0.19 -0.55 8.25 8.18 1ug7A17 ILE 70 HA -0.35 -0.02 0.39 -0.75 4.18 3.44 1ug7A17 ILE 70 HB -0.24 0.07 0.25 -0.04 1.89 1.93 1ug7A17 ILE 70 HG12 -0.43 -0.04 0.04 -0.04 1.49 1.02 1ug7A17 ILE 70 HG13 -0.21 0.19 0.03 -0.04 1.21 1.18 1ug7A17 ILE 70 HG23 -0.42 -0.05 -0.03 -0.04 0.93 0.39 1ug7A17 ILE 70 HD13 -0.45 -0.03 -0.09 -0.04 0.88 0.27 1ug7A17 GLY 71 H -0.21 0.59 -0.26 -0.55 8.43 8.00 1ug7A17 GLY 71 HA2 -0.18 0.01 0.37 -0.51 4.01 3.70 1ug7A17 GLY 71 HA3 -0.15 -0.01 0.23 -0.51 4.01 3.57 1ug7A17 LYS 72 H -0.26 0.42 -0.13 -0.55 8.42 7.90 1ug7A17 LYS 72 HA -0.16 0.04 0.34 -0.75 4.32 3.80 1ug7A17 LYS 72 HB2 -0.60 0.13 0.29 -0.04 1.87 1.65 1ug7A17 LYS 72 HB3 -0.90 -0.05 -0.00 -0.04 1.79 0.80 1ug7A17 LYS 72 HG2 -0.13 -0.00 0.03 -0.04 1.46 1.32 1ug7A17 LYS 72 HG3 -0.19 -0.06 0.07 -0.04 1.46 1.23 1ug7A17 LYS 72 HD2 -0.31 0.05 0.01 -0.04 1.69 1.40 1ug7A17 LYS 72 HD3 -0.89 -0.06 -0.01 -0.04 1.68 0.68 1ug7A17 LYS 72 HE2 -0.01 0.19 -0.04 -0.04 2.99 3.08 1ug7A17 LYS 72 HE3 -0.05 -0.04 -0.03 -0.04 2.99 2.83 1ug7A17 ILE 73 H -0.20 0.70 -0.17 -0.55 8.25 8.03 1ug7A17 ILE 73 HA 0.08 -0.04 0.32 -0.75 4.18 3.79 1ug7A17 ILE 73 HB -0.23 0.23 0.13 -0.04 1.89 1.98 1ug7A17 ILE 73 HG12 0.16 -0.08 0.03 -0.04 1.49 1.55 1ug7A17 ILE 73 HG13 -0.05 0.21 0.04 -0.04 1.21 1.37 1ug7A17 ILE 73 HG23 -0.14 -0.03 -0.10 -0.04 0.93 0.61 1ug7A17 ILE 73 HD13 -0.15 -0.02 -0.10 -0.04 0.88 0.56 1ug7A17 ALA 74 H -0.20 0.40 -0.23 -0.55 8.40 7.82 1ug7A17 ALA 74 HA -0.18 -0.06 0.43 -0.75 4.34 3.78 1ug7A17 ALA 74 HB3 -0.15 -0.01 0.22 -0.04 1.41 1.43 1ug7A17 THR 75 H -0.14 0.53 0.01 -0.55 8.28 8.12 1ug7A17 THR 75 HA -0.13 -0.06 0.33 -0.75 4.39 3.77 1ug7A17 THR 75 HB -0.10 0.14 0.11 -0.04 4.32 4.44 1ug7A17 THR 75 HG23 -0.06 -0.04 -0.12 -0.04 1.22 0.96 1ug7A17 CYS 76 H -0.27 0.53 -0.29 -0.55 8.50 7.92 1ug7A17 CYS 76 HA -0.91 -0.05 0.34 -0.75 4.58 3.20 1ug7A17 CYS 76 HB2 -0.58 0.25 0.16 -0.04 2.97 2.76 1ug7A17 CYS 76 HB3 -2.25 -0.11 -0.03 -0.04 2.97 0.55 1ug7A17 LEU 77 H -0.35 0.51 0.01 -0.55 8.37 8.00 1ug7A17 LEU 77 HA -0.35 -0.09 0.36 -0.75 4.35 3.51 1ug7A17 LEU 77 HB2 -0.15 0.15 0.20 -0.04 1.64 1.80 1ug7A17 LEU 77 HB3 -0.08 -0.14 -0.11 -0.04 1.64 1.27 1ug7A17 LEU 77 HG -0.19 0.17 0.06 -0.04 1.64 1.64 1ug7A17 LEU 77 HD13 -0.07 -0.04 -0.03 -0.04 0.93 0.75 1ug7A17 LEU 77 HD23 -0.24 -0.06 0.00 -0.04 0.89 0.55 1ug7A17 GLU 78 H -0.16 0.50 -0.13 -0.55 8.60 8.26 1ug7A17 GLU 78 HA -0.07 -0.07 0.32 -0.75 4.29 3.71 1ug7A17 GLU 78 HB2 -0.11 0.26 0.11 -0.04 2.09 2.31 1ug7A17 GLU 78 HB3 -0.06 -0.06 0.02 -0.04 1.99 1.84 1ug7A17 GLU 78 HG2 -0.08 -0.07 0.01 -0.04 2.34 2.16 1ug7A17 GLU 78 HG3 -0.09 0.02 -0.07 -0.04 2.34 2.15 1ug7A17 LEU 79 H -0.23 0.52 -0.27 -0.55 8.37 7.85 1ug7A17 LEU 79 HA -0.05 -0.01 0.50 -0.75 4.35 4.04 1ug7A17 LEU 79 HB2 -0.28 0.19 0.26 -0.04 1.64 1.77 1ug7A17 LEU 79 HB3 0.06 -0.28 0.14 -0.04 1.64 1.51 1ug7A17 LEU 79 HG 0.01 -0.05 0.03 -0.04 1.64 1.59 1ug7A17 LEU 79 HD13 -0.08 0.07 -0.03 -0.04 0.93 0.85 1ug7A17 LEU 79 HD23 -0.19 0.03 -0.15 -0.04 0.89 0.53 1ug7A17 ARG 80 H -0.25 0.61 0.10 -0.55 8.46 8.37 1ug7A17 ARG 80 HA -0.01 0.07 0.38 -0.75 4.34 4.02 1ug7A17 ARG 80 HB2 -0.22 -0.03 0.00 -0.04 1.90 1.61 1ug7A17 ARG 80 HB3 -0.39 0.02 0.18 -0.04 1.80 1.56 1ug7A17 ARG 80 HG2 -0.88 -0.05 -0.11 -0.04 1.67 0.59 1ug7A17 ARG 80 HG3 -0.19 -0.01 -0.33 -0.04 1.67 1.10 1ug7A17 ARG 80 HD2 -0.02 0.11 -0.19 -0.04 3.22 3.08 1ug7A17 ARG 80 HD3 -0.08 0.09 -0.28 -0.04 3.22 2.90 1ug7A17 SER 81 H -0.08 0.78 0.07 -0.55 8.46 8.69 1ug7A17 SER 81 HA 0.16 -0.04 0.32 -0.75 4.49 4.17 1ug7A17 SER 81 HB2 0.00 0.10 0.06 -0.04 3.95 4.06 1ug7A17 SER 81 HB3 0.04 -0.03 -0.00 -0.04 3.93 3.90 1ug7A17 ALA 82 H -0.02 0.60 -0.27 -0.55 8.40 8.17 1ug7A17 ALA 82 HA 0.01 -0.03 0.46 -0.75 4.34 4.02 1ug7A17 ALA 82 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 1ug7A17 ALA 83 H 0.00 0.74 0.05 -0.55 8.40 8.65 1ug7A17 ALA 83 HA 0.02 -0.12 0.40 -0.75 4.34 3.88 1ug7A17 ALA 83 HB3 0.02 -0.00 0.17 -0.04 1.41 1.56 1ug7A17 LEU 84 H 0.04 0.50 -0.35 -0.55 8.37 8.01 1ug7A17 LEU 84 HA 0.04 -0.01 0.39 -0.75 4.35 4.02 1ug7A17 LEU 84 HB2 0.06 0.10 0.11 -0.04 1.64 1.86 1ug7A17 LEU 84 HB3 0.06 -0.15 0.02 -0.04 1.64 1.52 1ug7A17 LEU 84 HG 0.11 0.26 -0.06 -0.04 1.64 1.91 1ug7A17 LEU 84 HD13 0.23 -0.06 -0.05 -0.04 0.93 1.01 1ug7A17 LEU 84 HD23 0.09 -0.01 -0.07 -0.04 0.89 0.85 1ug7A17 GLN 85 H 0.02 0.32 0.02 -0.55 8.47 8.29 1ug7A17 GLN 85 HA 0.01 -0.08 0.36 -0.75 4.36 3.90 1ug7A17 GLN 85 HB2 0.01 0.07 0.16 -0.04 2.15 2.35 1ug7A17 GLN 85 HB3 0.01 -0.09 0.06 -0.04 2.02 1.95 1ug7A17 GLN 85 HG2 0.01 -0.09 0.03 -0.04 2.40 2.31 1ug7A17 GLN 85 HG3 0.02 0.09 0.13 -0.04 2.39 2.59 1ug7A17 GLN 85 HE21 0.02 0.24 -0.22 -0.04 6.97 6.96 1ug7A17 GLN 85 HE22 0.01 -0.09 -0.20 -0.04 7.69 7.37 1ug7A17 SER 86 H 0.01 0.75 -0.23 -0.55 8.46 8.45 1ug7A17 SER 86 HA 0.01 -0.08 0.48 -0.75 4.49 4.15 1ug7A17 SER 86 HB2 0.01 0.03 0.06 -0.04 3.95 4.00 1ug7A17 SER 86 HB3 0.01 -0.02 -0.08 -0.04 3.93 3.80 1ug7A17 THR 87 H 0.01 0.13 0.25 -0.55 8.28 8.12 1ug7A17 THR 87 HA 0.01 0.21 0.83 -0.75 4.39 4.68 1ug7A17 THR 87 HB 0.01 0.18 -0.11 -0.04 4.32 4.36 1ug7A17 THR 87 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.12 1ug7A17 GLN 88 H 0.01 0.19 0.07 -0.55 8.47 8.19 1ug7A17 GLN 88 HA 0.01 0.02 0.42 -0.75 4.36 4.05 1ug7A17 GLN 88 HB2 0.01 0.06 -0.40 -0.04 2.15 1.78 1ug7A17 GLN 88 HB3 0.01 0.03 0.13 -0.04 2.02 2.14 1ug7A17 GLN 88 HG2 0.01 -0.00 0.04 -0.04 2.40 2.40 1ug7A17 GLN 88 HG3 0.01 -0.02 0.06 -0.04 2.39 2.40 1ug7A17 GLN 88 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 1ug7A17 GLN 88 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.65 1ug7A17 SER 89 H 0.01 0.82 -0.09 -0.55 8.46 8.65 1ug7A17 SER 89 HA 0.00 0.18 0.87 -0.75 4.49 4.79 1ug7A17 SER 89 HB2 0.00 -0.01 0.03 -0.04 3.95 3.93 1ug7A17 SER 89 HB3 0.00 0.04 0.19 -0.04 3.93 4.12 1ug7A17 GLN 90 H 0.01 0.30 -0.13 -0.55 8.47 8.11 1ug7A17 GLN 90 HA 0.01 0.17 0.93 -0.75 4.36 4.72 1ug7A17 GLN 90 HB2 0.01 0.10 -0.24 -0.04 2.15 1.98 1ug7A17 GLN 90 HB3 0.01 -0.03 0.00 -0.04 2.02 1.96 1ug7A17 GLN 90 HG2 0.01 -0.13 -0.22 -0.04 2.40 2.02 1ug7A17 GLN 90 HG3 0.01 0.09 0.04 -0.04 2.39 2.49 1ug7A17 GLN 90 HE21 0.00 -0.04 -0.14 -0.04 6.97 6.76 1ug7A17 GLN 90 HE22 0.01 -0.05 -0.06 -0.04 7.69 7.54 1ug7A17 GLU 91 H 0.01 0.11 0.09 -0.55 8.60 8.26 1ug7A17 GLU 91 HA 0.00 0.16 0.56 -0.75 4.29 4.25 1ug7A17 GLU 91 HB2 0.01 -0.04 -0.34 -0.04 2.09 1.68 1ug7A17 GLU 91 HB3 0.01 -0.01 0.07 -0.04 1.99 2.02 1ug7A17 GLU 91 HG2 0.00 -0.02 0.10 -0.04 2.34 2.38 1ug7A17 GLU 91 HG3 -0.00 0.09 0.15 -0.04 2.34 2.55 1ug7A17 GLU 92 H 0.01 0.04 0.04 -0.55 8.60 8.14 1ug7A17 GLU 92 HA 0.04 0.20 0.75 -0.75 4.29 4.53 1ug7A17 GLU 92 HB2 0.04 0.15 0.19 -0.04 2.09 2.43 1ug7A17 GLU 92 HB3 0.05 -0.07 0.23 -0.04 1.99 2.16 1ug7A17 GLU 92 HG2 0.02 -0.22 -0.06 -0.04 2.34 2.04 1ug7A17 GLU 92 HG3 0.01 0.08 0.06 -0.04 2.34 2.46 1ug7A17 PHE 93 H 0.15 0.11 0.01 -0.55 8.34 8.06 1ug7A17 PHE 93 HA -0.11 0.06 0.45 -0.75 4.62 4.27 1ug7A17 PHE 93 HB2 -0.14 -0.05 0.02 -0.04 3.15 2.94 1ug7A17 PHE 93 HB3 -0.17 0.03 -0.14 -0.04 3.06 2.74 1ug7A17 PHE 93 HD2 -0.23 0.07 -0.09 -0.04 7.28 6.98 1ug7A17 PHE 93 HE2 -0.53 0.09 -0.43 -0.04 7.38 6.46 1ug7A17 PHE 93 HZ -1.39 0.06 -0.11 -0.04 7.32 5.83 1ug7A17 LYS 94 H -0.41 0.03 0.08 -0.55 8.42 7.56 1ug7A17 LYS 94 HA -0.03 0.33 0.79 -0.75 4.32 4.66 1ug7A17 LYS 94 HB2 -0.06 -0.23 0.17 -0.04 1.87 1.71 1ug7A17 LYS 94 HB3 -0.06 0.19 0.01 -0.04 1.79 1.88 1ug7A17 LYS 94 HG2 -0.19 0.18 0.03 -0.04 1.46 1.44 1ug7A17 LYS 94 HG3 -0.25 -0.22 0.01 -0.04 1.46 0.96 1ug7A17 LYS 94 HD2 -0.08 -0.03 -0.00 -0.04 1.69 1.54 1ug7A17 LYS 94 HD3 -0.06 -0.04 0.03 -0.04 1.68 1.57 1ug7A17 LYS 94 HE2 -0.06 0.08 -0.02 -0.04 2.99 2.95 1ug7A17 LYS 94 HE3 -0.07 0.06 -0.01 -0.04 2.99 2.92 1ug7A17 LEU 95 H -0.03 0.20 0.13 -0.55 8.37 8.13 1ug7A17 LEU 95 HA -0.02 0.19 0.58 -0.75 4.35 4.35 1ug7A17 LEU 95 HB2 0.01 0.09 0.11 -0.04 1.64 1.81 1ug7A17 LEU 95 HB3 0.00 -0.00 0.09 -0.04 1.64 1.69 1ug7A17 LEU 95 HG 0.01 -0.05 -0.04 -0.04 1.64 1.53 1ug7A17 LEU 95 HD13 0.05 0.01 -0.03 -0.04 0.93 0.93 1ug7A17 LEU 95 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 1ug7A17 GLU 96 H -0.02 0.15 0.08 -0.55 8.60 8.26 1ug7A17 GLU 96 HA -0.00 0.10 0.32 -0.75 4.29 3.96 1ug7A17 GLU 96 HB2 -0.01 0.10 -0.01 -0.04 2.09 2.13 1ug7A17 GLU 96 HB3 -0.01 0.06 0.11 -0.04 1.99 2.10 1ug7A17 GLU 96 HG2 -0.05 -0.21 0.07 -0.04 2.34 2.11 1ug7A17 GLU 96 HG3 -0.03 0.09 -0.07 -0.04 2.34 2.29 1ug7A17 ASP 97 H -0.10 0.03 -0.35 -0.55 8.40 7.43 1ug7A17 ASP 97 HA 0.18 0.13 0.28 -0.75 4.63 4.47 1ug7A17 ASP 97 HB2 -0.84 -0.10 -0.05 -0.04 2.71 1.68 1ug7A17 ASP 97 HB3 -1.59 0.08 -0.05 -0.04 2.70 1.10 1ug7A17 LEU 98 H 0.00 0.13 -0.71 -0.55 8.37 7.25 1ug7A17 LEU 98 HA 0.18 0.07 0.48 -0.75 4.35 4.33 1ug7A17 LEU 98 HB2 0.01 0.03 0.06 -0.04 1.64 1.70 1ug7A17 LEU 98 HB3 -0.03 0.07 0.32 -0.04 1.64 1.96 1ug7A17 LEU 98 HG -0.08 -0.04 -0.36 -0.04 1.64 1.12 1ug7A17 LEU 98 HD13 -0.53 -0.01 -0.05 -0.04 0.93 0.30 1ug7A17 LEU 98 HD23 -0.19 -0.01 -0.06 -0.04 0.89 0.60 1ug7A17 LYS 99 H 0.01 0.88 0.15 -0.55 8.42 8.91 1ug7A17 LYS 99 HA 0.02 -0.00 0.38 -0.75 4.32 3.97 1ug7A17 LYS 99 HB2 0.01 0.04 0.04 -0.04 1.87 1.93 1ug7A17 LYS 99 HB3 0.02 -0.00 0.03 -0.04 1.79 1.79 1ug7A17 LYS 99 HG2 0.01 0.00 0.01 -0.04 1.46 1.44 1ug7A17 LYS 99 HG3 0.02 -0.02 -0.00 -0.04 1.46 1.41 1ug7A17 LYS 99 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.64 1ug7A17 LYS 99 HD3 0.01 0.05 -0.08 -0.04 1.68 1.62 1ug7A17 LYS 99 HE2 0.00 -0.04 -0.08 -0.04 2.99 2.83 1ug7A17 LYS 99 HE3 0.01 0.02 -0.05 -0.04 2.99 2.92 1ug7A17 LYS 100 H 0.07 0.26 -1.00 -0.55 8.42 7.19 1ug7A17 LYS 100 HA 0.05 0.01 0.41 -0.75 4.32 4.03 1ug7A17 LYS 100 HB2 0.16 0.08 0.11 -0.04 1.87 2.18 1ug7A17 LYS 100 HB3 0.17 -0.04 0.03 -0.04 1.79 1.91 1ug7A17 LYS 100 HG2 0.02 -0.05 0.05 -0.04 1.46 1.44 1ug7A17 LYS 100 HG3 0.04 0.02 -0.09 -0.04 1.46 1.39 1ug7A17 LYS 100 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 1ug7A17 LYS 100 HD3 -0.06 -0.02 0.02 -0.04 1.68 1.58 1ug7A17 LYS 100 HE2 -0.03 -0.04 -0.09 -0.04 2.99 2.79 1ug7A17 LYS 100 HE3 -0.04 -0.04 -0.08 -0.04 2.99 2.79 1ug7A17 LEU 101 H 0.05 0.67 -0.48 -0.55 8.37 8.08 1ug7A17 LEU 101 HA 0.08 0.07 0.79 -0.75 4.35 4.53 1ug7A17 LEU 101 HB2 -0.00 0.09 0.07 -0.04 1.64 1.76 1ug7A17 LEU 101 HB3 0.03 -0.10 0.12 -0.04 1.64 1.65 1ug7A17 LEU 101 HG 0.07 0.20 0.06 -0.04 1.64 1.92 1ug7A17 LEU 101 HD13 -0.11 -0.04 0.06 -0.04 0.93 0.81 1ug7A17 LEU 101 HD23 0.08 -0.02 -0.08 -0.04 0.89 0.82 1ug7A17 GLU 102 H 0.05 0.54 -0.26 -0.55 8.60 8.38 1ug7A17 GLU 102 HA 0.05 0.00 0.42 -0.75 4.29 4.01 1ug7A17 GLU 102 HB2 0.03 0.09 0.26 -0.04 2.09 2.44 1ug7A17 GLU 102 HB3 0.04 0.03 0.09 -0.04 1.99 2.10 1ug7A17 GLU 102 HG2 0.05 -0.04 0.14 -0.04 2.34 2.45 1ug7A17 GLU 102 HG3 0.03 -0.06 0.06 -0.04 2.34 2.33 1ug7A17 PRO 103 HA 0.07 0.11 0.54 -0.51 4.44 4.65 1ug7A17 PRO 103 HB2 0.07 0.04 -0.05 -0.04 2.28 2.30 1ug7A17 PRO 103 HB3 0.05 0.04 0.05 -0.04 2.02 2.12 1ug7A17 PRO 103 HG2 0.06 0.14 0.05 -0.04 2.03 2.24 1ug7A17 PRO 103 HG3 0.04 0.05 0.04 -0.04 2.03 2.12 1ug7A17 PRO 103 HD2 0.06 0.08 -0.59 -0.04 3.68 3.19 1ug7A17 PRO 103 HD3 0.05 0.30 0.17 -0.04 3.65 4.13 1ug7A17 ILE 104 H 0.10 0.31 -0.19 -0.55 8.25 7.92 1ug7A17 ILE 104 HA 0.22 0.04 0.23 -0.75 4.18 3.92 1ug7A17 ILE 104 HB 0.14 0.03 0.15 -0.04 1.89 2.16 1ug7A17 ILE 104 HG12 0.30 -0.05 0.04 -0.04 1.49 1.73 1ug7A17 ILE 104 HG13 0.13 0.14 0.16 -0.04 1.21 1.60 1ug7A17 ILE 104 HG23 0.18 0.00 -0.18 -0.04 0.93 0.88 1ug7A17 ILE 104 HD13 0.16 -0.00 0.04 -0.04 0.88 1.04 1ug7A17 LEU 105 H 0.08 0.56 -0.33 -0.55 8.37 8.14 1ug7A17 LEU 105 HA 0.08 -0.00 0.36 -0.75 4.35 4.04 1ug7A17 LEU 105 HB2 0.07 0.25 0.14 -0.04 1.64 2.07 1ug7A17 LEU 105 HB3 0.17 -0.02 0.02 -0.04 1.64 1.78 1ug7A17 LEU 105 HG -0.10 -0.03 0.01 -0.04 1.64 1.49 1ug7A17 LEU 105 HD13 -0.11 -0.01 -0.06 -0.04 0.93 0.71 1ug7A17 LEU 105 HD23 -0.16 -0.02 0.01 -0.04 0.89 0.69 1ug7A17 LYS 106 H 0.11 0.21 -0.56 -0.55 8.42 7.63 1ug7A17 LYS 106 HA 0.13 0.05 0.63 -0.75 4.32 4.37 1ug7A17 LYS 106 HB2 0.08 0.04 0.30 -0.04 1.87 2.26 1ug7A17 LYS 106 HB3 0.08 -0.09 0.07 -0.04 1.79 1.80 1ug7A17 LYS 106 HG2 0.10 0.00 0.07 -0.04 1.46 1.60 1ug7A17 LYS 106 HG3 0.07 0.11 0.11 -0.04 1.46 1.71 1ug7A17 LYS 106 HD2 0.07 -0.05 0.03 -0.04 1.69 1.70 1ug7A17 LYS 106 HD3 0.07 0.00 0.03 -0.04 1.68 1.74 1ug7A17 LYS 106 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.97 1ug7A17 LYS 106 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 1ug7A17 ASN 107 H 0.13 0.97 0.08 -0.55 8.53 9.16 1ug7A17 ASN 107 HA 0.11 0.05 0.62 -0.75 4.76 4.78 1ug7A17 ASN 107 HB2 0.16 0.01 -0.08 -0.04 2.88 2.93 1ug7A17 ASN 107 HB3 0.11 0.03 -0.01 -0.04 2.79 2.88 1ug7A17 ASN 107 HD21 0.10 -0.03 -0.25 -0.04 7.03 6.80 1ug7A17 ASN 107 HD22 0.07 -0.04 -0.07 -0.04 7.74 7.65 1ug7A17 ILE 108 H 0.16 0.20 -1.04 -0.55 8.25 7.02 1ug7A17 ILE 108 HA 0.11 0.06 0.32 -0.75 4.18 3.92 1ug7A17 ILE 108 HB 0.22 0.35 0.09 -0.04 1.89 2.51 1ug7A17 ILE 108 HG12 0.02 0.12 -0.16 -0.04 1.49 1.43 1ug7A17 ILE 108 HG13 0.09 -0.05 0.04 -0.04 1.21 1.24 1ug7A17 ILE 108 HG23 0.37 -0.06 -0.15 -0.04 0.93 1.05 1ug7A17 ILE 108 HD13 -0.11 -0.04 -0.01 -0.04 0.88 0.68 1ug7A17 LEU 109 H 0.14 0.15 -0.29 -0.55 8.37 7.83 1ug7A17 LEU 109 HA 0.10 0.05 0.52 -0.75 4.35 4.27 1ug7A17 LEU 109 HB2 0.06 0.02 0.08 -0.04 1.64 1.76 1ug7A17 LEU 109 HB3 0.03 0.02 0.00 -0.04 1.64 1.65 1ug7A17 LEU 109 HG 0.08 -0.01 0.00 -0.04 1.64 1.67 1ug7A17 LEU 109 HD13 0.00 0.01 -0.01 -0.04 0.93 0.88 1ug7A17 LEU 109 HD23 -0.12 -0.02 0.00 -0.04 0.89 0.71 1ug7A17 THR 110 H 0.11 0.01 -0.22 -0.55 8.28 7.63 1ug7A17 THR 110 HA 0.07 0.15 0.64 -0.75 4.39 4.50 1ug7A17 THR 110 HB 0.05 -0.05 0.04 -0.04 4.32 4.33 1ug7A17 THR 110 HG23 0.07 -0.02 0.06 -0.04 1.22 1.29 1ug7A17 TYR 111 H 0.23 0.23 -0.93 -0.55 8.29 7.27 1ug7A17 TYR 111 HA 0.06 -0.01 0.70 -0.75 4.56 4.56 1ug7A17 TYR 111 HB2 0.09 0.11 -0.02 -0.04 3.06 3.20 1ug7A17 TYR 111 HB3 0.08 0.16 0.07 -0.04 2.98 3.25 1ug7A17 TYR 111 HD2 0.09 0.05 -0.25 -0.04 7.15 7.00 1ug7A17 TYR 111 HE2 0.17 -0.02 -0.09 -0.04 6.85 6.86 1ug7A17 ASN 112 H -0.44 0.07 0.11 -0.55 8.53 7.72 1ug7A17 ASN 112 HA -0.08 0.15 0.57 -0.75 4.76 4.64 1ug7A17 ASN 112 HB2 -0.24 -0.02 0.25 -0.04 2.88 2.83 1ug7A17 ASN 112 HB3 -0.14 0.01 0.11 -0.04 2.79 2.73 1ug7A17 ASN 112 HD21 -0.10 0.00 0.07 -0.04 7.03 6.97 1ug7A17 ASN 112 HD22 -0.04 0.00 -0.01 -0.04 7.74 7.65 1ug7A17 LYS 113 H -0.37 0.28 0.23 -0.55 8.42 8.00 1ug7A17 LYS 113 HA 0.04 0.10 0.27 -0.75 4.32 3.97 1ug7A17 LYS 113 HB2 -0.01 -0.03 -0.38 -0.04 1.87 1.41 1ug7A17 LYS 113 HB3 0.04 -0.12 0.14 -0.04 1.79 1.82 1ug7A17 LYS 113 HG2 0.28 0.04 0.25 -0.04 1.46 1.98 1ug7A17 LYS 113 HG3 0.09 0.08 0.17 -0.04 1.46 1.76 1ug7A17 LYS 113 HD2 0.06 -0.03 0.05 -0.04 1.69 1.73 1ug7A17 LYS 113 HD3 0.08 -0.10 0.08 -0.04 1.68 1.70 1ug7A17 LYS 113 HE2 0.09 -0.11 0.10 -0.04 2.99 3.03 1ug7A17 LYS 113 HE3 0.05 -0.03 0.01 -0.04 2.99 2.97 1ug7A17 GLU 114 H 0.10 0.18 0.08 -0.55 8.60 8.41 1ug7A17 GLU 114 HA 0.08 0.02 0.41 -0.75 4.29 4.04 1ug7A17 GLU 114 HB2 -0.01 -0.05 -0.38 -0.04 2.09 1.61 1ug7A17 GLU 114 HB3 0.02 0.08 0.23 -0.04 1.99 2.27 1ug7A17 GLU 114 HG2 0.02 0.07 0.01 -0.04 2.34 2.40 1ug7A17 GLU 114 HG3 0.03 -0.04 0.06 -0.04 2.34 2.35 1ug7A17 PHE 115 H 0.19 0.21 -0.72 -0.55 8.34 7.48 1ug7A17 PHE 115 HA 0.20 0.02 0.31 -0.75 4.62 4.40 1ug7A17 PHE 115 HB2 0.17 -0.13 -0.45 -0.04 3.15 2.70 1ug7A17 PHE 115 HB3 0.13 0.47 0.29 -0.04 3.06 3.90 1ug7A17 PHE 115 HD2 0.27 0.07 -0.05 -0.04 7.28 7.53 1ug7A17 PHE 115 HE2 0.06 -0.01 -0.10 -0.04 7.38 7.28 1ug7A17 PHE 115 HZ -0.00 -0.02 -0.15 -0.04 7.32 7.11 1ug7A17 PRO 116 HA -0.28 0.13 0.47 -0.51 4.44 4.24 1ug7A17 PRO 116 HB2 -0.74 0.00 0.07 -0.04 2.28 1.57 1ug7A17 PRO 116 HB3 -0.27 0.01 0.10 -0.04 2.02 1.82 1ug7A17 PRO 116 HG2 -0.15 0.05 -0.01 -0.04 2.03 1.87 1ug7A17 PRO 116 HG3 -0.12 0.06 0.06 -0.04 2.03 1.99 1ug7A17 PRO 116 HD2 -1.70 0.10 0.15 -0.04 3.68 2.18 1ug7A17 PRO 116 HD3 -0.08 0.07 0.17 -0.04 3.65 3.77 1ug7A17 PHE 117 H -0.06 0.13 -0.53 -0.55 8.34 7.32 1ug7A17 PHE 117 HA 0.01 0.17 0.61 -0.75 4.62 4.65 1ug7A17 PHE 117 HB2 0.03 -0.03 -0.15 -0.04 3.15 2.96 1ug7A17 PHE 117 HB3 0.15 -0.05 -0.04 -0.04 3.06 3.08 1ug7A17 PHE 117 HD2 -0.25 -0.03 -0.12 -0.04 7.28 6.84 1ug7A17 PHE 117 HE2 -0.24 0.00 -0.02 -0.04 7.38 7.08 1ug7A17 PHE 117 HZ -0.29 -0.17 0.02 -0.04 7.32 6.84 1ug7A17 ASP 118 H 0.28 0.17 -0.02 -0.55 8.40 8.29 1ug7A17 ASP 118 HA 0.22 0.26 0.95 -0.75 4.63 5.30 1ug7A17 ASP 118 HB2 0.11 -0.02 0.18 -0.04 2.71 2.94 1ug7A17 ASP 118 HB3 0.09 0.00 0.04 -0.04 2.70 2.80 1ug7A17 VAL 119 H 0.21 0.28 -0.09 -0.55 8.24 8.09 1ug7A17 VAL 119 HA 0.07 0.15 0.88 -0.75 4.13 4.48 1ug7A17 VAL 119 HB 0.03 0.07 -0.07 -0.04 2.12 2.10 1ug7A17 VAL 119 HG13 0.14 -0.02 -0.26 -0.04 0.97 0.79 1ug7A17 VAL 119 HG23 0.13 -0.00 -0.08 -0.04 0.95 0.96 1ug7A17 GLN 120 H 0.02 0.12 0.05 -0.55 8.47 8.11 1ug7A17 GLN 120 HA -0.01 0.07 0.32 -0.75 4.36 3.98 1ug7A17 GLN 120 HB2 -0.00 -0.05 0.11 -0.04 2.15 2.17 1ug7A17 GLN 120 HB3 -0.02 0.05 -0.09 -0.04 2.02 1.92 1ug7A17 GLN 120 HG2 -0.01 0.07 0.04 -0.04 2.40 2.46 1ug7A17 GLN 120 HG3 0.00 -0.04 0.04 -0.04 2.39 2.35 1ug7A17 GLN 120 HE21 -0.02 0.10 -0.03 -0.04 6.97 6.98 1ug7A17 GLN 120 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.60 1ug7A17 PRO 121 HA -0.11 -0.01 0.51 -0.51 4.44 4.32 1ug7A17 PRO 121 HB2 -0.10 -0.03 -0.02 -0.04 2.28 2.10 1ug7A17 PRO 121 HB3 -0.15 0.13 0.18 -0.04 2.02 2.14 1ug7A17 PRO 121 HG2 -0.05 0.01 0.10 -0.04 2.03 2.04 1ug7A17 PRO 121 HG3 -0.07 0.02 0.08 -0.04 2.03 2.02 1ug7A17 PRO 121 HD2 -0.03 0.07 0.19 -0.04 3.68 3.86 1ug7A17 PRO 121 HD3 -0.03 0.10 0.12 -0.04 3.65 3.80 1ug7A17 ILE 122 H -0.10 0.06 -0.05 -0.55 8.25 7.61 1ug7A17 ILE 122 HA -0.06 0.09 0.23 -0.75 4.18 3.69 1ug7A17 ILE 122 HB -0.09 -0.13 0.15 -0.04 1.89 1.77 1ug7A17 ILE 122 HG12 -0.06 0.01 -0.04 -0.04 1.49 1.36 1ug7A17 ILE 122 HG13 -0.07 0.06 -0.02 -0.04 1.21 1.14 1ug7A17 ILE 122 HG23 -0.06 0.03 -0.15 -0.04 0.93 0.71 1ug7A17 ILE 122 HD13 -0.10 0.04 0.01 -0.04 0.88 0.78 1ug7A17 SER 123 H -0.08 0.01 -0.04 -0.55 8.46 7.81 1ug7A17 SER 123 HA -0.06 -0.02 0.20 -0.75 4.49 3.86 1ug7A17 SER 123 HB2 -0.06 0.10 -0.61 -0.04 3.95 3.34 1ug7A17 SER 123 HB3 -0.04 0.02 0.09 -0.04 3.93 3.96 1ug7A17 GLY 124 H -0.04 0.77 -0.14 -0.55 8.43 8.47 1ug7A17 GLY 124 HA2 -0.03 0.10 0.49 -0.51 4.01 4.05 1ug7A17 GLY 124 HA3 -0.03 0.04 0.29 -0.51 4.01 3.80 1ug7A17 PRO 125 HA -0.03 0.07 0.48 -0.51 4.44 4.45 1ug7A17 PRO 125 HB2 -0.02 0.05 -0.12 -0.04 2.28 2.14 1ug7A17 PRO 125 HB3 -0.02 0.03 0.03 -0.04 2.02 2.02 1ug7A17 PRO 125 HG2 -0.02 0.02 0.04 -0.04 2.03 2.02 1ug7A17 PRO 125 HG3 -0.02 0.04 0.04 -0.04 2.03 2.05 1ug7A17 PRO 125 HD2 -0.02 0.09 0.16 -0.04 3.68 3.87 1ug7A17 PRO 125 HD3 -0.03 0.13 0.17 -0.04 3.65 3.88 1ug7A17 SER 126 H -0.02 0.12 0.08 -0.55 8.46 8.09 1ug7A17 SER 126 HA -0.03 0.07 0.35 -0.75 4.49 4.13 1ug7A17 SER 126 HB2 -0.03 0.00 0.09 -0.04 3.95 3.97 1ug7A17 SER 126 HB3 -0.02 -0.00 0.07 -0.04 3.93 3.94 1ug7A17 SER 127 H -0.02 0.19 0.16 -0.55 8.46 8.24 1ug7A17 SER 127 HA -0.01 0.06 0.43 -0.75 4.49 4.22 1ug7A17 SER 127 HB2 -0.01 -0.02 0.19 -0.04 3.95 4.06 1ug7A17 SER 127 HB3 -0.01 -0.02 0.04 -0.04 3.93 3.90 1ug7A17 GLY 128 H -0.01 0.36 0.14 -0.55 8.43 8.38 1ug7A17 GLY 128 HA2 -0.01 0.03 0.13 -0.51 4.01 3.64 1ug7A17 GLY 128 HA3 -0.01 0.21 0.57 -0.51 4.01 4.26