============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TRP 8 1.040 6.399 68.652 33.008 -99.200 -91.000 TRP6 8 1.020 4.360 67.947 32.005 -99.200 -91.000 TYR 59 0.840 18.938 59.477 40.094 -99.200 -91.000 TYR 66 0.840 3.118 46.497 32.133 -99.200 -91.000 PHE 80 1.000 -1.018 53.329 27.056 -99.200 -91.000 HIS 87 0.900 1.417 52.395 38.301 -99.200 -91.000 TRP 113 1.040 10.578 45.964 3.453 -99.200 -91.000 TRP6 113 1.020 9.709 45.240 1.367 -99.200 -91.000 PHE 117 1.000 2.485 49.867 10.046 -99.200 -91.000 TYR 132 0.840 -7.050 62.913 23.237 -99.200 -91.000 HIS 144 0.900 5.423 68.056 25.399 -99.200 -91.000 HIS 154 0.900 12.649 65.593 9.917 -99.200 -91.000 HIS 163 0.900 17.314 53.569 0.297 -99.200 -91.000 PHE 164 1.000 9.180 49.443 4.824 -99.200 -91.000 TYR 165 0.840 15.245 53.913 11.054 -99.200 -91.000 TYR 170 0.840 10.965 61.255 4.423 -99.200 -91.000 HIS 189 0.900 -4.595 75.453 25.935 -99.200 -91.000 PHE 204 1.000 18.340 52.055 14.816 -99.200 -91.000 PHE 206 1.000 27.463 47.324 18.219 -99.200 -91.000 HIS 209 0.900 24.831 47.733 9.640 -99.200 -91.000 TYR 220 0.840 26.854 53.090 17.201 -99.200 -91.000 TYR 234 0.840 14.421 73.593 24.818 -99.200 -91.000 HIS 241 0.900 4.140 80.665 26.624 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xg5A1 ALA 2 HA 0.00 -0.06 0.17 -0.75 4.34 3.70 1xg5A1 ALA 2 HB3 0.03 -0.01 -0.07 -0.04 1.41 1.32 1xg5A1 ARG 3 H 0.01 0.07 0.04 -0.55 8.46 8.03 1xg5A1 ARG 3 HA 0.02 0.07 0.48 -0.75 4.34 4.16 1xg5A1 ARG 3 HB2 0.04 -0.00 -0.03 -0.04 1.90 1.87 1xg5A1 ARG 3 HB3 0.03 0.06 0.04 -0.04 1.80 1.88 1xg5A1 ARG 3 HG2 0.00 -0.03 0.06 -0.04 1.67 1.66 1xg5A1 ARG 3 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.62 1xg5A1 ARG 3 HD2 0.01 0.03 0.02 -0.04 3.22 3.24 1xg5A1 ARG 3 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1xg5A1 PRO 4 HA 0.02 -0.02 0.54 -0.51 4.44 4.48 1xg5A1 PRO 4 HB2 0.03 0.03 0.08 -0.04 2.28 2.38 1xg5A1 PRO 4 HB3 0.02 0.00 0.11 -0.04 2.02 2.11 1xg5A1 PRO 4 HG2 0.02 -0.00 0.10 -0.04 2.03 2.11 1xg5A1 PRO 4 HG3 0.02 0.06 0.12 -0.04 2.03 2.19 1xg5A1 PRO 4 HD2 0.03 0.05 0.21 -0.04 3.68 3.93 1xg5A1 PRO 4 HD3 0.02 0.19 0.24 -0.04 3.65 4.06 1xg5A1 GLY 5 H 0.02 0.04 0.20 -0.55 8.43 8.15 1xg5A1 GLY 5 HA2 0.02 -0.04 0.38 -0.51 4.01 3.85 1xg5A1 GLY 5 HA3 0.05 0.42 0.73 -0.51 4.01 4.70 1xg5A1 MET 6 H 0.07 0.61 -0.22 -0.55 8.47 8.38 1xg5A1 MET 6 HA 0.34 0.22 0.63 -0.75 4.52 4.96 1xg5A1 MET 6 HB2 0.08 0.13 0.01 -0.04 2.15 2.32 1xg5A1 MET 6 HB3 0.13 0.04 0.05 -0.04 2.03 2.21 1xg5A1 MET 6 HG2 0.08 0.05 -0.21 -0.04 2.63 2.51 1xg5A1 MET 6 HG3 0.05 -0.10 -0.05 -0.04 2.56 2.42 1xg5A1 MET 6 HE3 -0.01 -0.02 -0.07 -0.04 2.10 1.96 1xg5A1 GLU 7 H 0.03 0.02 -0.10 -0.55 8.60 8.01 1xg5A1 GLU 7 HA 0.03 0.15 0.36 -0.75 4.29 4.07 1xg5A1 GLU 7 HB2 -0.02 -0.04 0.03 -0.04 2.09 2.01 1xg5A1 GLU 7 HB3 -0.01 0.03 0.02 -0.04 1.99 2.00 1xg5A1 GLU 7 HG2 0.00 0.01 0.02 -0.04 2.34 2.33 1xg5A1 GLU 7 HG3 0.02 0.11 -0.00 -0.04 2.34 2.43 1xg5A1 ARG 8 H -0.11 0.15 -0.36 -0.55 8.46 7.58 1xg5A1 ARG 8 HA -0.16 0.06 0.28 -0.75 4.34 3.77 1xg5A1 ARG 8 HB2 -0.37 -0.00 0.10 -0.04 1.90 1.58 1xg5A1 ARG 8 HB3 -0.23 -0.09 0.05 -0.04 1.80 1.49 1xg5A1 ARG 8 HG2 -0.54 0.12 -0.08 -0.04 1.67 1.12 1xg5A1 ARG 8 HG3 -1.36 0.04 -0.23 -0.04 1.67 0.08 1xg5A1 ARG 8 HD2 -0.38 -0.08 0.02 -0.04 3.22 2.74 1xg5A1 ARG 8 HD3 -0.23 -0.11 0.02 -0.04 3.22 2.86 1xg5A1 TRP 9 H 0.08 0.33 -0.70 -0.55 7.97 7.13 1xg5A1 TRP 9 HA 0.01 0.12 0.65 -0.75 4.62 4.64 1xg5A1 TRP 9 HB2 -0.01 0.19 -0.01 -0.04 3.23 3.35 1xg5A1 TRP 9 HB3 -0.00 -0.11 0.00 -0.04 3.23 3.08 1xg5A1 TRP 9 HD1 -0.01 -0.01 -0.06 -0.04 7.22 7.09 1xg5A1 TRP 9 HE1 0.00 0.60 0.03 -0.04 10.20 10.79 1xg5A1 TRP 9 HE3 0.01 -0.05 -0.05 -0.04 7.59 7.46 1xg5A1 TRP 9 HZ2 0.10 0.10 -0.01 -0.04 7.44 7.59 1xg5A1 TRP 9 HZ3 0.04 -0.10 -0.09 -0.04 7.13 6.93 1xg5A1 TRP 9 HH2 0.07 0.23 0.06 -0.04 7.19 7.51 1xg5A1 ARG 10 H 0.09 0.42 -0.19 -0.55 8.46 8.22 1xg5A1 ARG 10 HA 0.09 0.07 0.28 -0.75 4.34 4.03 1xg5A1 ARG 10 HB2 0.05 0.03 0.18 -0.04 1.90 2.11 1xg5A1 ARG 10 HB3 0.03 -0.04 0.11 -0.04 1.80 1.86 1xg5A1 ARG 10 HG2 0.04 -0.01 -0.18 -0.04 1.67 1.48 1xg5A1 ARG 10 HG3 0.04 0.05 0.08 -0.04 1.67 1.81 1xg5A1 ARG 10 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.16 1xg5A1 ARG 10 HD3 0.03 -0.01 0.02 -0.04 3.22 3.22 1xg5A1 ASP 11 H 0.07 0.72 0.36 -0.55 8.40 9.00 1xg5A1 ASP 11 HA 0.05 -0.01 0.42 -0.75 4.63 4.34 1xg5A1 ASP 11 HB2 0.05 0.20 -0.27 -0.04 2.71 2.65 1xg5A1 ASP 11 HB3 0.05 -0.07 0.18 -0.04 2.70 2.81 1xg5A1 ARG 12 H 0.14 0.57 -0.40 -0.55 8.46 8.21 1xg5A1 ARG 12 HA 0.10 0.11 0.79 -0.75 4.34 4.59 1xg5A1 ARG 12 HB2 0.37 0.10 0.05 -0.04 1.90 2.37 1xg5A1 ARG 12 HB3 0.26 -0.15 0.08 -0.04 1.80 1.95 1xg5A1 ARG 12 HG2 0.11 -0.06 -0.04 -0.04 1.67 1.64 1xg5A1 ARG 12 HG3 0.12 0.23 -0.26 -0.04 1.67 1.73 1xg5A1 ARG 12 HD2 -0.01 0.05 0.03 -0.04 3.22 3.25 1xg5A1 ARG 12 HD3 0.22 0.02 0.08 -0.04 3.22 3.49 1xg5A1 LEU 13 H 0.08 0.11 0.21 -0.55 8.37 8.23 1xg5A1 LEU 13 HA 0.00 0.42 0.81 -0.75 4.35 4.82 1xg5A1 LEU 13 HB2 0.03 0.10 0.12 -0.04 1.64 1.85 1xg5A1 LEU 13 HB3 0.02 0.00 0.32 -0.04 1.64 1.94 1xg5A1 LEU 13 HG -0.07 0.07 -0.11 -0.04 1.64 1.49 1xg5A1 LEU 13 HD13 -0.09 0.02 -0.05 -0.04 0.93 0.78 1xg5A1 LEU 13 HD23 -0.09 -0.06 -0.35 -0.04 0.89 0.35 1xg5A1 ALA 14 H -0.05 0.76 0.47 -0.55 8.40 9.03 1xg5A1 ALA 14 HA -0.07 0.20 1.11 -0.75 4.34 4.82 1xg5A1 ALA 14 HB3 -0.12 0.00 -0.02 -0.04 1.41 1.22 1xg5A1 LEU 15 H -0.06 0.68 0.39 -0.55 8.37 8.84 1xg5A1 LEU 15 HA -0.12 0.21 0.93 -0.75 4.35 4.62 1xg5A1 LEU 15 HB2 -0.19 0.03 0.09 -0.04 1.64 1.53 1xg5A1 LEU 15 HB3 -0.06 -0.01 0.25 -0.04 1.64 1.78 1xg5A1 LEU 15 HG -0.07 -0.10 -0.31 -0.04 1.64 1.12 1xg5A1 LEU 15 HD13 -0.21 0.06 -0.07 -0.04 0.93 0.67 1xg5A1 LEU 15 HD23 -0.23 -0.02 -0.08 -0.04 0.89 0.53 1xg5A1 VAL 16 H -0.07 0.78 0.30 -0.55 8.24 8.69 1xg5A1 VAL 16 HA -0.04 0.22 1.01 -0.75 4.13 4.57 1xg5A1 VAL 16 HB -0.03 -0.06 0.12 -0.04 2.12 2.10 1xg5A1 VAL 16 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 1xg5A1 VAL 16 HG23 -0.06 0.02 -0.26 -0.04 0.95 0.61 1xg5A1 THR 17 H -0.01 0.57 0.28 -0.55 8.28 8.57 1xg5A1 THR 17 HA -0.00 0.09 0.76 -0.75 4.39 4.48 1xg5A1 THR 17 HB 0.02 -0.06 0.12 -0.04 4.32 4.36 1xg5A1 THR 17 HG23 0.01 0.06 -0.03 -0.04 1.22 1.22 1xg5A1 GLY 18 H 0.02 0.23 0.31 -0.55 8.43 8.44 1xg5A1 GLY 18 HA2 0.03 -0.10 0.51 -0.51 4.01 3.94 1xg5A1 GLY 18 HA3 0.04 0.02 0.61 -0.51 4.01 4.17 1xg5A1 ALA 19 H 0.02 0.50 0.01 -0.55 8.40 8.38 1xg5A1 ALA 19 HA 0.01 0.07 0.10 -0.75 4.34 3.77 1xg5A1 ALA 19 HB3 0.00 0.06 -0.09 -0.04 1.41 1.35 1xg5A1 SER 20 H 0.02 -0.01 -0.39 -0.55 8.46 7.53 1xg5A1 SER 20 HA 0.01 0.19 0.37 -0.75 4.49 4.31 1xg5A1 SER 20 HB2 0.01 0.05 0.13 -0.04 3.95 4.10 1xg5A1 SER 20 HB3 0.01 -0.02 -0.07 -0.04 3.93 3.82 1xg5A1 GLY 21 H 0.02 0.26 -0.26 -0.55 8.43 7.90 1xg5A1 GLY 21 HA2 0.01 0.17 0.16 -0.51 4.01 3.85 1xg5A1 GLY 21 HA3 0.02 0.04 0.46 -0.51 4.01 4.02 1xg5A1 GLY 22 H 0.02 0.20 0.14 -0.55 8.43 8.25 1xg5A1 GLY 22 HA2 0.02 0.11 0.39 -0.51 4.01 4.02 1xg5A1 GLY 22 HA3 0.05 -0.04 0.23 -0.51 4.01 3.74 1xg5A1 ILE 23 H 0.04 0.14 0.20 -0.55 8.25 8.08 1xg5A1 ILE 23 HA 0.00 0.04 0.39 -0.75 4.18 3.86 1xg5A1 ILE 23 HB 0.03 0.03 0.17 -0.04 1.89 2.07 1xg5A1 ILE 23 HG12 -0.01 0.02 0.05 -0.04 1.49 1.51 1xg5A1 ILE 23 HG13 0.01 -0.13 0.04 -0.04 1.21 1.08 1xg5A1 ILE 23 HG23 -0.00 0.04 -0.14 -0.04 0.93 0.79 1xg5A1 ILE 23 HD13 -0.01 0.04 0.00 -0.04 0.88 0.87 1xg5A1 GLY 24 H 0.03 0.11 0.02 -0.55 8.43 8.04 1xg5A1 GLY 24 HA2 0.00 0.04 0.30 -0.51 4.01 3.84 1xg5A1 GLY 24 HA3 0.01 0.43 0.28 -0.51 4.01 4.23 1xg5A1 ALA 25 H 0.01 0.38 -0.41 -0.55 8.40 7.84 1xg5A1 ALA 25 HA 0.01 0.15 0.42 -0.75 4.34 4.16 1xg5A1 ALA 25 HB3 0.01 0.00 -0.23 -0.04 1.41 1.16 1xg5A1 ALA 26 H 0.00 0.37 -0.27 -0.55 8.40 7.96 1xg5A1 ALA 26 HA 0.00 0.05 0.32 -0.75 4.34 3.95 1xg5A1 ALA 26 HB3 -0.01 0.01 -0.10 -0.04 1.41 1.27 1xg5A1 VAL 27 H -0.01 0.60 -0.11 -0.55 8.24 8.16 1xg5A1 VAL 27 HA -0.04 0.02 0.38 -0.75 4.13 3.74 1xg5A1 VAL 27 HB -0.03 0.05 0.07 -0.04 2.12 2.18 1xg5A1 VAL 27 HG13 -0.07 0.01 -0.17 -0.04 0.97 0.70 1xg5A1 VAL 27 HG23 -0.03 0.02 -0.09 -0.04 0.95 0.81 1xg5A1 ALA 28 H -0.02 0.61 -0.15 -0.55 8.40 8.29 1xg5A1 ALA 28 HA -0.03 0.03 0.32 -0.75 4.34 3.91 1xg5A1 ALA 28 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 1xg5A1 ARG 29 H 0.00 0.60 -0.16 -0.55 8.46 8.35 1xg5A1 ARG 29 HA 0.05 0.02 0.29 -0.75 4.34 3.94 1xg5A1 ARG 29 HB2 0.05 -0.01 0.06 -0.04 1.90 1.96 1xg5A1 ARG 29 HB3 0.01 0.05 0.08 -0.04 1.80 1.91 1xg5A1 ARG 29 HG2 0.05 0.02 -0.17 -0.04 1.67 1.53 1xg5A1 ARG 29 HG3 0.21 -0.00 -0.01 -0.04 1.67 1.83 1xg5A1 ARG 29 HD2 0.04 -0.04 -0.06 -0.04 3.22 3.12 1xg5A1 ARG 29 HD3 0.11 0.02 -0.07 -0.04 3.22 3.24 1xg5A1 ALA 30 H -0.04 0.50 -0.23 -0.55 8.40 8.09 1xg5A1 ALA 30 HA -0.11 0.01 0.35 -0.75 4.34 3.84 1xg5A1 ALA 30 HB3 -0.05 -0.00 0.04 -0.04 1.41 1.36 1xg5A1 LEU 31 H -0.06 0.55 -0.21 -0.55 8.37 8.10 1xg5A1 LEU 31 HA -0.08 0.06 0.29 -0.75 4.35 3.87 1xg5A1 LEU 31 HB2 -0.06 0.07 0.02 -0.04 1.64 1.62 1xg5A1 LEU 31 HB3 -0.08 -0.01 -0.09 -0.04 1.64 1.42 1xg5A1 LEU 31 HG -0.09 0.10 -0.04 -0.04 1.64 1.57 1xg5A1 LEU 31 HD13 -0.12 -0.03 -0.17 -0.04 0.93 0.56 1xg5A1 LEU 31 HD23 -0.17 0.00 -0.13 -0.04 0.89 0.55 1xg5A1 VAL 32 H -0.04 0.46 -0.23 -0.55 8.24 7.88 1xg5A1 VAL 32 HA 0.00 0.17 0.45 -0.75 4.13 4.00 1xg5A1 VAL 32 HB 0.06 0.06 0.02 -0.04 2.12 2.22 1xg5A1 VAL 32 HG13 0.16 -0.04 -0.42 -0.04 0.97 0.63 1xg5A1 VAL 32 HG23 0.02 0.04 -0.23 -0.04 0.95 0.74 1xg5A1 GLN 33 H -0.21 0.54 -0.15 -0.55 8.47 8.11 1xg5A1 GLN 33 HA -0.58 0.01 0.49 -0.75 4.36 3.54 1xg5A1 GLN 33 HB2 -0.26 0.16 0.17 -0.04 2.15 2.17 1xg5A1 GLN 33 HB3 -0.32 -0.04 -0.00 -0.04 2.02 1.62 1xg5A1 GLN 33 HG2 -1.27 -0.01 0.03 -0.04 2.40 1.11 1xg5A1 GLN 33 HG3 -1.14 0.03 0.04 -0.04 2.39 1.28 1xg5A1 GLN 33 HE21 -0.02 -0.09 -0.08 -0.04 6.97 6.73 1xg5A1 GLN 33 HE22 -0.03 0.01 -0.06 -0.04 7.69 7.58 1xg5A1 GLN 34 H -0.09 0.26 -0.47 -0.55 8.47 7.62 1xg5A1 GLN 34 HA -0.03 0.11 0.59 -0.75 4.36 4.28 1xg5A1 GLN 34 HB2 -0.04 0.05 0.08 -0.04 2.15 2.20 1xg5A1 GLN 34 HB3 0.01 -0.02 0.12 -0.04 2.02 2.09 1xg5A1 GLN 34 HG2 -0.07 0.13 -0.02 -0.04 2.40 2.41 1xg5A1 GLN 34 HG3 -0.03 -0.06 -0.04 -0.04 2.39 2.22 1xg5A1 GLN 34 HE21 -0.03 -0.03 -0.05 -0.04 6.97 6.82 1xg5A1 GLN 34 HE22 -0.07 0.00 -0.13 -0.04 7.69 7.46 1xg5A1 GLY 35 H -0.02 0.33 -0.46 -0.55 8.43 7.74 1xg5A1 GLY 35 HA2 0.03 0.01 0.06 -0.51 4.01 3.60 1xg5A1 GLY 35 HA3 0.04 0.09 0.40 -0.51 4.01 4.03 1xg5A1 LEU 36 H 0.01 0.39 -0.06 -0.55 8.37 8.16 1xg5A1 LEU 36 HA 0.05 0.11 0.75 -0.75 4.35 4.51 1xg5A1 LEU 36 HB2 -0.03 -0.03 -0.13 -0.04 1.64 1.42 1xg5A1 LEU 36 HB3 -0.02 0.08 -0.06 -0.04 1.64 1.60 1xg5A1 LEU 36 HG 0.10 0.24 -0.06 -0.04 1.64 1.88 1xg5A1 LEU 36 HD13 0.02 -0.03 -0.20 -0.04 0.93 0.68 1xg5A1 LEU 36 HD23 -0.17 -0.04 -0.13 -0.04 0.89 0.51 1xg5A1 LYS 37 H 0.03 0.50 0.12 -0.55 8.42 8.52 1xg5A1 LYS 37 HA 0.00 0.10 0.87 -0.75 4.32 4.54 1xg5A1 LYS 37 HB2 0.00 -0.05 -0.03 -0.04 1.87 1.75 1xg5A1 LYS 37 HB3 -0.02 -0.04 -0.01 -0.04 1.79 1.67 1xg5A1 LYS 37 HG2 0.03 -0.02 0.02 -0.04 1.46 1.45 1xg5A1 LYS 37 HG3 0.04 0.03 -0.05 -0.04 1.46 1.44 1xg5A1 VAL 38 H -0.03 0.72 0.30 -0.55 8.24 8.68 1xg5A1 VAL 38 HA -0.06 0.31 1.02 -0.75 4.13 4.64 1xg5A1 VAL 38 HB -0.03 -0.05 0.08 -0.04 2.12 2.08 1xg5A1 VAL 38 HG13 -0.05 -0.05 -0.24 -0.04 0.97 0.59 1xg5A1 VAL 38 HG23 -0.04 0.04 -0.32 -0.04 0.95 0.60 1xg5A1 VAL 39 H -0.11 0.57 0.27 -0.55 8.24 8.42 1xg5A1 VAL 39 HA -0.09 0.26 0.94 -0.75 4.13 4.48 1xg5A1 VAL 39 HB -0.18 -0.07 0.14 -0.04 2.12 1.96 1xg5A1 VAL 39 HG13 -0.15 -0.01 -0.19 -0.04 0.97 0.58 1xg5A1 VAL 39 HG23 -0.28 0.02 -0.09 -0.04 0.95 0.56 1xg5A1 GLY 40 H -0.02 0.55 0.12 -0.55 8.43 8.54 1xg5A1 GLY 40 HA2 -0.03 0.25 0.98 -0.51 4.01 4.70 1xg5A1 GLY 40 HA3 -0.01 -0.02 0.27 -0.51 4.01 3.75 1xg5A1 CYS 41 H -0.01 0.54 0.33 -0.55 8.50 8.82 1xg5A1 CYS 41 HA 0.07 0.46 1.23 -0.75 4.58 5.59 1xg5A1 CYS 41 HB2 0.11 0.03 0.02 -0.04 2.97 3.10 1xg5A1 CYS 41 HB3 0.01 0.07 -0.19 -0.04 2.97 2.82 1xg5A1 ALA 42 H 0.06 0.63 0.42 -0.55 8.40 8.95 1xg5A1 ALA 42 HA 0.04 0.05 0.48 -0.75 4.34 4.15 1xg5A1 ALA 42 HB3 0.02 -0.02 0.03 -0.04 1.41 1.41 1xg5A1 ARG 43 H 0.02 0.11 0.19 -0.55 8.46 8.23 1xg5A1 ARG 43 HA 0.02 0.14 0.69 -0.75 4.34 4.43 1xg5A1 ARG 43 HB2 0.02 -0.01 0.15 -0.04 1.90 2.01 1xg5A1 ARG 43 HB3 0.01 0.08 0.06 -0.04 1.80 1.91 1xg5A1 ARG 43 HG2 0.02 0.02 -0.01 -0.04 1.67 1.66 1xg5A1 ARG 43 HG3 0.03 -0.02 0.08 -0.04 1.67 1.72 1xg5A1 ARG 43 HD2 0.02 0.08 0.03 -0.04 3.22 3.30 1xg5A1 ARG 43 HD3 0.02 -0.08 0.06 -0.04 3.22 3.18 1xg5A1 THR 44 H 0.01 0.04 -0.08 -0.55 8.28 7.70 1xg5A1 THR 44 HA -0.00 0.19 0.54 -0.75 4.39 4.37 1xg5A1 THR 44 HB 0.01 -0.01 0.21 -0.04 4.32 4.48 1xg5A1 THR 44 HG23 -0.00 0.00 0.03 -0.04 1.22 1.21 1xg5A1 VAL 45 H -0.01 0.44 0.05 -0.55 8.24 8.17 1xg5A1 VAL 45 HA -0.00 0.04 0.09 -0.75 4.13 3.51 1xg5A1 VAL 45 HB -0.02 0.05 -0.05 -0.04 2.12 2.06 1xg5A1 VAL 45 HG13 -0.04 0.03 -0.04 -0.04 0.97 0.88 1xg5A1 VAL 45 HG23 -0.03 0.02 -0.18 -0.04 0.95 0.71 1xg5A1 GLY 46 H -0.01 0.08 -0.28 -0.55 8.43 7.67 1xg5A1 GLY 46 HA2 -0.01 0.13 0.34 -0.51 4.01 3.96 1xg5A1 GLY 46 HA3 -0.01 0.09 0.25 -0.51 4.01 3.83 1xg5A1 ASN 47 H -0.00 0.18 -0.17 -0.55 8.53 7.99 1xg5A1 ASN 47 HA -0.00 0.10 0.53 -0.75 4.76 4.63 1xg5A1 ASN 47 HB2 0.00 0.00 0.14 -0.04 2.88 2.98 1xg5A1 ASN 47 HB3 0.00 0.10 0.05 -0.04 2.79 2.90 1xg5A1 ASN 47 HD21 -0.00 -0.08 0.06 -0.04 7.03 6.97 1xg5A1 ASN 47 HD22 0.00 0.48 0.17 -0.04 7.74 8.35 1xg5A1 ILE 48 H 0.00 0.18 -0.26 -0.55 8.25 7.62 1xg5A1 ILE 48 HA 0.01 0.13 0.38 -0.75 4.18 3.94 1xg5A1 ILE 48 HB 0.00 0.11 0.01 -0.04 1.89 1.97 1xg5A1 ILE 48 HG12 0.01 0.09 -0.56 -0.04 1.49 0.99 1xg5A1 ILE 48 HG13 0.01 0.01 -0.15 -0.04 1.21 1.03 1xg5A1 ILE 48 HG23 0.01 0.07 -0.13 -0.04 0.93 0.83 1xg5A1 ILE 48 HD13 0.02 -0.02 -0.47 -0.04 0.88 0.37 1xg5A1 GLU 49 H -0.00 0.46 -0.12 -0.55 8.60 8.39 1xg5A1 GLU 49 HA -0.00 0.10 0.50 -0.75 4.29 4.14 1xg5A1 GLU 49 HB2 -0.01 0.12 0.12 -0.04 2.09 2.29 1xg5A1 GLU 49 HB3 -0.01 0.01 0.04 -0.04 1.99 2.00 1xg5A1 GLU 49 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 1xg5A1 GLU 49 HG3 -0.01 0.26 0.03 -0.04 2.34 2.58 1xg5A1 GLU 50 H -0.00 0.22 -0.46 -0.55 8.60 7.81 1xg5A1 GLU 50 HA -0.01 0.02 0.30 -0.75 4.29 3.85 1xg5A1 LEU 51 H 0.00 0.51 -0.08 -0.55 8.37 8.26 1xg5A1 LEU 51 HA 0.01 0.00 0.42 -0.75 4.35 4.02 1xg5A1 LEU 51 HB2 0.01 -0.02 0.10 -0.04 1.64 1.69 1xg5A1 LEU 51 HB3 0.01 0.08 0.15 -0.04 1.64 1.84 1xg5A1 LEU 51 HG 0.03 0.03 -0.14 -0.04 1.64 1.52 1xg5A1 LEU 51 HD13 0.04 -0.02 0.01 -0.04 0.93 0.92 1xg5A1 LEU 51 HD23 0.02 -0.00 0.01 -0.04 0.89 0.87 1xg5A1 ALA 52 H 0.00 0.46 -0.35 -0.55 8.40 7.97 1xg5A1 ALA 52 HA 0.01 -0.04 0.45 -0.75 4.34 4.01 1xg5A1 ALA 52 HB3 0.00 0.05 0.12 -0.04 1.41 1.55 1xg5A1 ALA 53 H -0.01 0.43 -0.04 -0.55 8.40 8.23 1xg5A1 ALA 53 HA -0.02 0.08 0.54 -0.75 4.34 4.18 1xg5A1 ALA 53 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 1xg5A1 GLU 54 H -0.03 0.43 -0.18 -0.55 8.60 8.27 1xg5A1 GLU 54 HA -0.07 0.02 0.38 -0.75 4.29 3.87 1xg5A1 GLU 54 HB2 -0.02 0.14 0.19 -0.04 2.09 2.35 1xg5A1 GLU 54 HB3 -0.04 -0.03 -0.01 -0.04 1.99 1.86 1xg5A1 GLU 54 HG2 -0.03 -0.04 0.01 -0.04 2.34 2.24 1xg5A1 GLU 54 HG3 -0.02 0.14 0.06 -0.04 2.34 2.47 1xg5A1 CYS 55 H -0.04 0.68 0.04 -0.55 8.50 8.63 1xg5A1 CYS 55 HA -0.39 0.00 0.38 -0.75 4.58 3.82 1xg5A1 CYS 55 HB2 0.03 0.03 0.13 -0.04 2.97 3.12 1xg5A1 CYS 55 HB3 0.14 0.05 -0.09 -0.04 2.97 3.03 1xg5A1 LYS 56 H -0.07 0.48 -0.26 -0.55 8.42 8.02 1xg5A1 LYS 56 HA -0.06 0.13 0.47 -0.75 4.32 4.10 1xg5A1 LYS 56 HB2 -0.02 0.03 0.16 -0.04 1.87 2.01 1xg5A1 LYS 56 HB3 -0.04 0.01 0.22 -0.04 1.79 1.94 1xg5A1 LYS 56 HG2 -0.03 -0.02 -0.15 -0.04 1.46 1.23 1xg5A1 LYS 56 HG3 -0.01 0.04 0.06 -0.04 1.46 1.50 1xg5A1 SER 57 H -0.10 0.61 -0.06 -0.55 8.46 8.36 1xg5A1 SER 57 HA -0.06 -0.01 0.43 -0.75 4.49 4.09 1xg5A1 SER 57 HB2 -0.09 0.06 0.22 -0.04 3.95 4.10 1xg5A1 SER 57 HB3 -0.07 -0.07 -0.01 -0.04 3.93 3.74 1xg5A1 ALA 58 H -0.28 0.45 -0.30 -0.55 8.40 7.73 1xg5A1 ALA 58 HA -0.14 0.01 0.48 -0.75 4.34 3.93 1xg5A1 ALA 58 HB3 -0.61 -0.00 0.08 -0.04 1.41 0.84 1xg5A1 GLY 59 H -0.15 0.29 -0.69 -0.55 8.43 7.34 1xg5A1 GLY 59 HA2 -0.03 0.09 0.30 -0.51 4.01 3.86 1xg5A1 GLY 59 HA3 -0.01 -0.05 0.38 -0.51 4.01 3.82 1xg5A1 TYR 60 H -0.14 0.30 -0.06 -0.55 8.29 7.84 1xg5A1 TYR 60 HA 0.01 0.07 0.43 -0.75 4.56 4.31 1xg5A1 TYR 60 HB2 0.00 -0.02 -0.11 -0.04 3.06 2.89 1xg5A1 TYR 60 HB3 0.00 0.06 -0.11 -0.04 2.98 2.89 1xg5A1 TYR 60 HD2 0.00 0.01 -0.11 -0.04 7.15 7.01 1xg5A1 TYR 60 HE2 -0.00 -0.06 -0.03 -0.04 6.85 6.71 1xg5A1 PRO 61 HA 0.06 0.08 0.45 -0.51 4.44 4.53 1xg5A1 PRO 61 HB2 0.04 -0.01 0.00 -0.04 2.28 2.27 1xg5A1 PRO 61 HB3 0.04 -0.02 0.10 -0.04 2.02 2.11 1xg5A1 PRO 61 HG2 0.02 -0.06 -0.01 -0.04 2.03 1.94 1xg5A1 PRO 61 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 1xg5A1 PRO 61 HD2 0.03 0.08 0.31 -0.04 3.68 4.06 1xg5A1 PRO 61 HD3 0.09 0.09 0.27 -0.04 3.65 4.06 1xg5A1 GLY 62 H 0.07 0.34 0.01 -0.55 8.43 8.30 1xg5A1 GLY 62 HA2 0.04 0.11 0.42 -0.51 4.01 4.07 1xg5A1 GLY 62 HA3 0.04 0.06 0.36 -0.51 4.01 3.96 1xg5A1 THR 63 H 0.03 0.45 0.29 -0.55 8.28 8.50 1xg5A1 THR 63 HA 0.04 0.17 0.81 -0.75 4.39 4.66 1xg5A1 THR 63 HB 0.02 -0.07 0.06 -0.04 4.32 4.29 1xg5A1 THR 63 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.02 1xg5A1 LEU 64 H 0.03 0.21 0.11 -0.55 8.37 8.17 1xg5A1 LEU 64 HA -0.01 0.23 0.99 -0.75 4.35 4.81 1xg5A1 LEU 64 HB2 0.03 0.02 -0.06 -0.04 1.64 1.59 1xg5A1 LEU 64 HB3 0.02 -0.03 0.10 -0.04 1.64 1.70 1xg5A1 LEU 64 HG 0.00 -0.01 -0.33 -0.04 1.64 1.26 1xg5A1 LEU 64 HD13 -0.01 0.03 -0.08 -0.04 0.93 0.82 1xg5A1 LEU 64 HD23 0.02 -0.03 -0.15 -0.04 0.89 0.68 1xg5A1 ILE 65 H -0.03 0.78 0.32 -0.55 8.25 8.77 1xg5A1 ILE 65 HA 0.01 0.19 0.79 -0.75 4.18 4.41 1xg5A1 ILE 65 HB -0.13 -0.02 0.18 -0.04 1.89 1.88 1xg5A1 ILE 65 HG12 0.02 0.02 -0.10 -0.04 1.49 1.40 1xg5A1 ILE 65 HG13 -0.02 -0.05 -0.41 -0.04 1.21 0.68 1xg5A1 ILE 65 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.71 1xg5A1 ILE 65 HD13 -0.27 0.01 -0.16 -0.04 0.88 0.42 1xg5A1 PRO 66 HA 0.02 0.14 0.61 -0.51 4.44 4.70 1xg5A1 PRO 66 HB2 -0.01 -0.04 -0.09 -0.04 2.28 2.11 1xg5A1 PRO 66 HB3 0.00 -0.10 -0.10 -0.04 2.02 1.78 1xg5A1 PRO 66 HG2 -0.00 -0.00 0.03 -0.04 2.03 2.02 1xg5A1 PRO 66 HG3 0.00 0.10 -0.17 -0.04 2.03 1.92 1xg5A1 PRO 66 HD2 0.01 0.07 0.18 -0.04 3.68 3.90 1xg5A1 PRO 66 HD3 0.01 0.36 0.17 -0.04 3.65 4.14 1xg5A1 TYR 67 H 0.08 0.50 0.32 -0.55 8.29 8.63 1xg5A1 TYR 67 HA -0.01 0.14 0.74 -0.75 4.56 4.67 1xg5A1 TYR 67 HB2 -0.05 0.13 -0.26 -0.04 3.06 2.84 1xg5A1 TYR 67 HB3 -0.05 -0.12 -0.11 -0.04 2.98 2.66 1xg5A1 TYR 67 HD2 -0.01 -0.04 -0.38 -0.04 7.15 6.68 1xg5A1 TYR 67 HE2 0.01 0.02 -0.03 -0.04 6.85 6.81 1xg5A1 ARG 68 H -0.42 0.21 0.10 -0.55 8.46 7.80 1xg5A1 ARG 68 HA 0.00 0.16 0.78 -0.75 4.34 4.53 1xg5A1 ARG 68 HB2 -0.11 -0.02 0.12 -0.04 1.90 1.85 1xg5A1 ARG 68 HB3 -0.16 0.04 0.17 -0.04 1.80 1.80 1xg5A1 ARG 68 HG2 -0.01 -0.04 -0.09 -0.04 1.67 1.49 1xg5A1 ARG 68 HG3 -0.03 0.02 0.11 -0.04 1.67 1.73 1xg5A1 CYS 69 H 0.08 0.48 0.15 -0.55 8.50 8.67 1xg5A1 CYS 69 HA 0.13 0.11 0.58 -0.75 4.58 4.65 1xg5A1 CYS 69 HB2 0.30 0.17 -0.35 -0.04 2.97 3.05 1xg5A1 CYS 69 HB3 0.11 -0.10 -0.11 -0.04 2.97 2.83 1xg5A1 ASP 70 H 0.06 0.25 0.03 -0.55 8.40 8.19 1xg5A1 ASP 70 HA 0.04 0.06 0.81 -0.75 4.63 4.79 1xg5A1 ASP 70 HB2 0.03 0.08 0.09 -0.04 2.71 2.87 1xg5A1 ASP 70 HB3 0.04 0.03 0.19 -0.04 2.70 2.92 1xg5A1 LEU 71 H 0.04 0.19 0.05 -0.55 8.37 8.10 1xg5A1 LEU 71 HA 0.05 0.15 0.25 -0.75 4.35 4.04 1xg5A1 LEU 71 HB2 0.03 0.00 0.02 -0.04 1.64 1.65 1xg5A1 LEU 71 HB3 0.03 0.00 0.08 -0.04 1.64 1.70 1xg5A1 LEU 71 HG 0.04 0.00 -0.09 -0.04 1.64 1.55 1xg5A1 LEU 71 HD13 0.03 -0.04 0.01 -0.04 0.93 0.89 1xg5A1 LEU 71 HD23 0.05 0.03 -0.08 -0.04 0.89 0.85 1xg5A1 SER 72 H 0.03 -0.01 -0.48 -0.55 8.46 7.45 1xg5A1 SER 72 HA 0.02 0.20 0.51 -0.75 4.49 4.46 1xg5A1 SER 72 HB2 0.04 0.05 0.09 -0.04 3.95 4.08 1xg5A1 SER 72 HB3 0.03 -0.03 -0.01 -0.04 3.93 3.88 1xg5A1 ASN 73 H 0.04 0.45 -0.35 -0.55 8.53 8.12 1xg5A1 ASN 73 HA 0.04 0.21 0.97 -0.75 4.76 5.22 1xg5A1 ASN 73 HB2 0.03 0.03 -0.05 -0.04 2.88 2.85 1xg5A1 ASN 73 HB3 0.04 0.03 0.18 -0.04 2.79 3.00 1xg5A1 ASN 73 HD21 0.03 0.05 0.01 -0.04 7.03 7.07 1xg5A1 ASN 73 HD22 0.03 0.05 0.00 -0.04 7.74 7.78 1xg5A1 GLU 74 H 0.03 0.25 0.08 -0.55 8.60 8.42 1xg5A1 GLU 74 HA 0.04 0.10 0.24 -0.75 4.29 3.91 1xg5A1 GLU 74 HB2 0.03 0.08 0.07 -0.04 2.09 2.22 1xg5A1 GLU 74 HB3 0.03 -0.01 0.11 -0.04 1.99 2.08 1xg5A1 GLU 74 HG2 0.02 -0.01 -0.29 -0.04 2.34 2.02 1xg5A1 GLU 74 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 1xg5A1 GLU 75 H 0.04 0.11 -0.09 -0.55 8.60 8.11 1xg5A1 GLU 75 HA 0.04 0.11 0.43 -0.75 4.29 4.11 1xg5A1 GLU 75 HB2 0.04 -0.04 0.05 -0.04 2.09 2.09 1xg5A1 GLU 75 HB3 0.04 0.07 -0.02 -0.04 1.99 2.04 1xg5A1 GLU 75 HG2 0.03 -0.05 0.04 -0.04 2.34 2.32 1xg5A1 GLU 75 HG3 0.03 0.06 0.02 -0.04 2.34 2.41 1xg5A1 ASP 76 H 0.05 0.11 -0.34 -0.55 8.40 7.67 1xg5A1 ASP 76 HA 0.08 0.08 0.45 -0.75 4.63 4.49 1xg5A1 ASP 76 HB2 0.06 -0.07 0.15 -0.04 2.71 2.81 1xg5A1 ASP 76 HB3 0.07 0.16 0.08 -0.04 2.70 2.98 1xg5A1 ILE 77 H 0.07 0.41 -0.13 -0.55 8.25 8.05 1xg5A1 ILE 77 HA 0.10 -0.01 0.34 -0.75 4.18 3.85 1xg5A1 ILE 77 HB 0.08 0.14 0.12 -0.04 1.89 2.18 1xg5A1 ILE 77 HG12 0.08 -0.09 -0.07 -0.04 1.49 1.36 1xg5A1 ILE 77 HG13 0.06 0.14 -0.03 -0.04 1.21 1.35 1xg5A1 ILE 77 HG23 0.23 -0.01 -0.14 -0.04 0.93 0.97 1xg5A1 ILE 77 HD13 0.05 0.03 -0.00 -0.04 0.88 0.91 1xg5A1 LEU 78 H 0.07 0.57 -0.09 -0.55 8.37 8.38 1xg5A1 LEU 78 HA 0.10 0.04 0.34 -0.75 4.35 4.07 1xg5A1 LEU 78 HB2 0.05 0.04 0.12 -0.04 1.64 1.81 1xg5A1 LEU 78 HB3 0.04 0.01 0.01 -0.04 1.64 1.66 1xg5A1 LEU 78 HG 0.03 0.15 -0.02 -0.04 1.64 1.75 1xg5A1 LEU 78 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 1xg5A1 LEU 78 HD23 -0.03 -0.00 -0.05 -0.04 0.89 0.76 1xg5A1 SER 79 H 0.08 0.56 -0.16 -0.55 8.46 8.40 1xg5A1 SER 79 HA 0.07 0.02 0.43 -0.75 4.49 4.26 1xg5A1 SER 79 HB2 0.11 0.14 0.16 -0.04 3.95 4.32 1xg5A1 SER 79 HB3 0.12 -0.03 -0.00 -0.04 3.93 3.98 1xg5A1 MET 80 H 0.04 0.46 -0.24 -0.55 8.47 8.18 1xg5A1 MET 80 HA -0.49 0.04 0.42 -0.75 4.52 3.74 1xg5A1 MET 80 HB2 -0.26 0.01 0.05 -0.04 2.15 1.90 1xg5A1 MET 80 HB3 -0.18 0.13 0.14 -0.04 2.03 2.09 1xg5A1 MET 80 HG2 -0.70 0.02 -0.32 -0.04 2.63 1.59 1xg5A1 MET 80 HG3 -1.53 -0.00 -0.07 -0.04 2.56 0.91 1xg5A1 MET 80 HE3 -0.24 -0.01 -0.09 -0.04 2.10 1.72 1xg5A1 PHE 81 H 0.18 0.55 -0.07 -0.55 8.34 8.45 1xg5A1 PHE 81 HA -0.08 0.03 0.39 -0.75 4.62 4.21 1xg5A1 PHE 81 HB2 -0.03 0.09 0.11 -0.04 3.15 3.28 1xg5A1 PHE 81 HB3 -0.03 0.04 -0.05 -0.04 3.06 2.98 1xg5A1 PHE 81 HD2 -0.04 0.15 -0.05 -0.04 7.28 7.30 1xg5A1 PHE 81 HE2 -0.02 -0.03 -0.09 -0.04 7.38 7.20 1xg5A1 PHE 81 HZ -0.02 0.02 0.00 -0.04 7.32 7.28 1xg5A1 SER 82 H 0.11 0.47 -0.29 -0.55 8.46 8.20 1xg5A1 SER 82 HA 0.07 0.00 0.50 -0.75 4.49 4.31 1xg5A1 SER 82 HB2 0.07 0.00 0.13 -0.04 3.95 4.10 1xg5A1 SER 82 HB3 0.06 0.00 0.11 -0.04 3.93 4.06 1xg5A1 ALA 83 H 0.01 0.50 -0.18 -0.55 8.40 8.19 1xg5A1 ALA 83 HA 0.06 0.04 0.43 -0.75 4.34 4.11 1xg5A1 ALA 83 HB3 0.14 0.01 0.08 -0.04 1.41 1.60 1xg5A1 ILE 84 H -0.07 0.57 -0.11 -0.55 8.25 8.09 1xg5A1 ILE 84 HA 0.24 0.05 0.34 -0.75 4.18 4.05 1xg5A1 ILE 84 HB -0.11 0.05 0.02 -0.04 1.89 1.80 1xg5A1 ILE 84 HG12 -0.20 -0.00 -0.08 -0.04 1.49 1.17 1xg5A1 ILE 84 HG13 -0.31 0.16 -0.02 -0.04 1.21 1.00 1xg5A1 ILE 84 HG23 -0.03 -0.01 -0.32 -0.04 0.93 0.53 1xg5A1 ILE 84 HD13 -0.55 -0.04 -0.16 -0.04 0.88 0.09 1xg5A1 ARG 85 H 0.05 0.52 -0.28 -0.55 8.46 8.20 1xg5A1 ARG 85 HA 0.05 0.15 -0.06 -0.75 4.34 3.72 1xg5A1 ARG 85 HB2 0.07 -0.04 0.07 -0.04 1.90 1.96 1xg5A1 ARG 85 HB3 0.06 -0.01 0.16 -0.04 1.80 1.96 1xg5A1 ARG 85 HG2 0.03 -0.02 -0.34 -0.04 1.67 1.30 1xg5A1 ARG 85 HG3 0.03 0.17 0.05 -0.04 1.67 1.88 1xg5A1 ARG 85 HD2 0.03 -0.02 -0.00 -0.04 3.22 3.19 1xg5A1 ARG 85 HD3 0.03 -0.08 -0.01 -0.04 3.22 3.12 1xg5A1 SER 86 H 0.03 0.49 -0.13 -0.55 8.46 8.30 1xg5A1 SER 86 HA 0.00 0.12 0.43 -0.75 4.49 4.29 1xg5A1 SER 86 HB2 0.00 -0.05 0.10 -0.04 3.95 3.96 1xg5A1 SER 86 HB3 0.02 -0.03 0.09 -0.04 3.93 3.96 1xg5A1 GLN 87 H -0.03 0.32 -0.31 -0.55 8.47 7.90 1xg5A1 GLN 87 HA -0.15 0.17 0.92 -0.75 4.36 4.55 1xg5A1 GLN 87 HB2 -0.24 0.20 0.05 -0.04 2.15 2.11 1xg5A1 GLN 87 HB3 -0.59 -0.05 -0.01 -0.04 2.02 1.32 1xg5A1 GLN 87 HG2 -0.09 -0.02 -0.02 -0.04 2.40 2.23 1xg5A1 GLN 87 HG3 -0.04 -0.06 -0.13 -0.04 2.39 2.11 1xg5A1 GLN 87 HE21 0.09 -0.07 -0.02 -0.04 6.97 6.93 1xg5A1 GLN 87 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.66 1xg5A1 HIS 88 H 0.00 0.42 -0.05 -0.55 8.41 8.24 1xg5A1 HIS 88 HA 0.01 0.18 0.88 -0.75 4.63 4.95 1xg5A1 HIS 88 HB2 -0.01 0.06 0.07 -0.04 3.26 3.34 1xg5A1 HIS 88 HB3 0.00 -0.01 0.16 -0.04 3.20 3.31 1xg5A1 HIS 88 HD2 0.01 0.04 -0.05 -0.04 6.97 6.93 1xg5A1 HIS 88 HE1 0.05 -0.06 -0.14 -0.04 7.75 7.56 1xg5A1 SER 89 H 0.02 0.14 -0.14 -0.55 8.46 7.94 1xg5A1 SER 89 HA 0.03 0.10 0.43 -0.75 4.49 4.29 1xg5A1 SER 89 HB2 0.05 0.20 0.26 -0.04 3.95 4.41 1xg5A1 SER 89 HB3 0.03 -0.04 0.06 -0.04 3.93 3.94 1xg5A1 GLY 90 H 0.07 0.53 -0.29 -0.55 8.43 8.20 1xg5A1 GLY 90 HA2 0.06 -0.06 0.32 -0.51 4.01 3.82 1xg5A1 GLY 90 HA3 0.05 0.12 0.17 -0.51 4.01 3.84 1xg5A1 VAL 91 H 0.08 0.21 0.08 -0.55 8.24 8.06 1xg5A1 VAL 91 HA 0.02 0.18 0.73 -0.75 4.13 4.31 1xg5A1 VAL 91 HB 0.16 0.00 0.11 -0.04 2.12 2.35 1xg5A1 VAL 91 HG13 0.07 -0.01 -0.22 -0.04 0.97 0.77 1xg5A1 VAL 91 HG23 -0.07 -0.02 -0.17 -0.04 0.95 0.65 1xg5A1 ASP 92 H 0.06 0.59 0.37 -0.55 8.40 8.87 1xg5A1 ASP 92 HA 0.12 0.15 0.93 -0.75 4.63 5.07 1xg5A1 ASP 92 HB2 0.17 0.04 0.14 -0.04 2.71 3.02 1xg5A1 ASP 92 HB3 0.34 0.01 0.05 -0.04 2.70 3.06 1xg5A1 ILE 93 H -0.00 0.36 0.37 -0.55 8.25 8.43 1xg5A1 ILE 93 HA -0.04 0.36 1.00 -0.75 4.18 4.74 1xg5A1 ILE 93 HB -0.19 -0.08 0.12 -0.04 1.89 1.71 1xg5A1 ILE 93 HG12 -0.65 0.06 -0.00 -0.04 1.49 0.86 1xg5A1 ILE 93 HG13 -0.37 -0.02 -0.42 -0.04 1.21 0.36 1xg5A1 ILE 93 HG23 -0.25 -0.01 -0.18 -0.04 0.93 0.45 1xg5A1 ILE 93 HD13 -1.13 0.01 -0.14 -0.04 0.88 -0.42 1xg5A1 CYS 94 H 0.00 0.64 0.35 -0.55 8.50 8.95 1xg5A1 CYS 94 HA -0.00 0.13 1.06 -0.75 4.58 5.01 1xg5A1 CYS 94 HB2 0.10 0.03 -0.07 -0.04 2.97 2.98 1xg5A1 CYS 94 HB3 0.06 -0.01 0.16 -0.04 2.97 3.15 1xg5A1 ILE 95 H -0.04 0.83 0.28 -0.55 8.25 8.77 1xg5A1 ILE 95 HA -0.04 0.33 1.03 -0.75 4.18 4.74 1xg5A1 ILE 95 HB -0.05 -0.14 0.31 -0.04 1.89 1.98 1xg5A1 ILE 95 HG12 -0.10 0.09 -0.11 -0.04 1.49 1.34 1xg5A1 ILE 95 HG13 -0.10 -0.03 -0.09 -0.04 1.21 0.94 1xg5A1 ILE 95 HG23 -0.05 -0.02 -0.14 -0.04 0.93 0.68 1xg5A1 ILE 95 HD13 -0.15 0.02 -0.18 -0.04 0.88 0.53 1xg5A1 ASN 96 H 0.00 0.69 0.21 -0.55 8.53 8.89 1xg5A1 ASN 96 HA 0.02 -0.06 0.66 -0.75 4.76 4.63 1xg5A1 ASN 96 HB2 0.01 0.03 0.27 -0.04 2.88 3.15 1xg5A1 ASN 96 HB3 0.02 0.02 0.14 -0.04 2.79 2.92 1xg5A1 ASN 96 HD21 0.04 0.00 -0.07 -0.04 7.03 6.96 1xg5A1 ASN 96 HD22 0.02 0.01 -0.06 -0.04 7.74 7.67 1xg5A1 ASN 97 H 0.01 0.13 0.25 -0.55 8.53 8.38 1xg5A1 ASN 97 HA 0.02 0.18 0.86 -0.75 4.76 5.07 1xg5A1 ASN 97 HB2 0.00 -0.01 -0.08 -0.04 2.88 2.75 1xg5A1 ASN 97 HB3 0.01 0.33 0.16 -0.04 2.79 3.25 1xg5A1 ASN 97 HD21 0.04 -0.29 0.09 -0.04 7.03 6.83 1xg5A1 ASN 97 HD22 0.03 0.39 0.15 -0.04 7.74 8.27 1xg5A1 ALA 98 H 0.03 -0.06 -0.05 -0.55 8.40 7.78 1xg5A1 ALA 98 HA 0.07 -0.04 0.42 -0.75 4.34 4.03 1xg5A1 ALA 98 HB3 0.04 -0.04 0.01 -0.04 1.41 1.38 1xg5A1 GLY 99 H 0.12 0.21 0.31 -0.55 8.43 8.52 1xg5A1 GLY 99 HA2 0.14 0.01 0.38 -0.51 4.01 4.02 1xg5A1 GLY 99 HA3 0.21 0.19 0.33 -0.51 4.01 4.24 1xg5A1 LEU 100 H 0.25 0.35 0.23 -0.55 8.37 8.66 1xg5A1 LEU 100 HA -0.19 0.08 0.65 -0.75 4.35 4.14 1xg5A1 LEU 100 HB2 -0.14 0.04 0.06 -0.04 1.64 1.55 1xg5A1 LEU 100 HB3 0.00 0.01 -0.28 -0.04 1.64 1.33 1xg5A1 LEU 100 HG 0.05 -0.02 -0.42 -0.04 1.64 1.21 1xg5A1 LEU 100 HD13 -0.01 0.01 -0.17 -0.04 0.93 0.71 1xg5A1 LEU 100 HD23 0.08 0.01 -0.12 -0.04 0.89 0.82 1xg5A1 ALA 101 H -0.70 0.24 0.18 -0.55 8.40 7.57 1xg5A1 ALA 101 HA 0.09 0.12 0.82 -0.75 4.34 4.61 1xg5A1 ALA 101 HB3 -0.43 0.03 0.07 -0.04 1.41 1.03 1xg5A1 ARG 102 H 0.08 0.17 0.18 -0.55 8.46 8.33 1xg5A1 ARG 102 HA -0.09 0.28 0.86 -0.75 4.34 4.63 1xg5A1 ARG 102 HB2 0.04 -0.04 0.10 -0.04 1.90 1.95 1xg5A1 ARG 102 HB3 -0.04 0.02 0.07 -0.04 1.80 1.82 1xg5A1 ARG 102 HG2 0.01 0.00 -0.16 -0.04 1.67 1.47 1xg5A1 ARG 102 HG3 -0.01 0.00 0.02 -0.04 1.67 1.63 1xg5A1 ARG 102 HD2 -0.08 0.15 -0.06 -0.04 3.22 3.18 1xg5A1 ARG 102 HD3 -0.04 -0.03 -0.07 -0.04 3.22 3.04 1xg5A1 PRO 103 HA -0.00 0.27 0.44 -0.51 4.44 4.64 1xg5A1 PRO 103 HB2 -0.02 -0.04 0.27 -0.04 2.28 2.44 1xg5A1 PRO 103 HB3 -0.09 0.08 0.13 -0.04 2.02 2.09 1xg5A1 PRO 103 HG2 -0.04 -0.04 0.13 -0.04 2.03 2.04 1xg5A1 PRO 103 HG3 -0.05 0.13 0.22 -0.04 2.03 2.29 1xg5A1 PRO 103 HD2 -0.06 0.02 0.22 -0.04 3.68 3.83 1xg5A1 PRO 103 HD3 -0.11 0.32 0.35 -0.04 3.65 4.17 1xg5A1 ASP 104 H 0.11 0.60 0.03 -0.55 8.40 8.59 1xg5A1 ASP 104 HA -0.02 0.08 0.77 -0.75 4.63 4.71 1xg5A1 ASP 104 HB2 0.07 0.04 0.10 -0.04 2.71 2.87 1xg5A1 ASP 104 HB3 -0.42 0.03 0.10 -0.04 2.70 2.37 1xg5A1 THR 105 H 0.10 0.20 0.10 -0.55 8.28 8.12 1xg5A1 THR 105 HA 0.23 0.26 0.36 -0.75 4.39 4.48 1xg5A1 THR 105 HB 0.15 -0.05 0.12 -0.04 4.32 4.50 1xg5A1 THR 105 HG23 0.06 0.04 -0.16 -0.04 1.22 1.11 1xg5A1 LEU 106 H 0.26 0.17 0.21 -0.55 8.37 8.47 1xg5A1 LEU 106 HA 0.34 0.16 0.49 -0.75 4.35 4.58 1xg5A1 LEU 106 HB2 0.12 -0.00 0.10 -0.04 1.64 1.82 1xg5A1 LEU 106 HB3 0.05 0.09 0.07 -0.04 1.64 1.81 1xg5A1 LEU 106 HG 0.22 -0.09 0.12 -0.04 1.64 1.85 1xg5A1 LEU 106 HD13 -0.09 0.03 -0.01 -0.04 0.93 0.83 1xg5A1 LEU 106 HD23 0.04 0.02 -0.07 -0.04 0.89 0.83 1xg5A1 LEU 107 H 0.17 -0.03 -0.11 -0.55 8.37 7.85 1xg5A1 LEU 107 HA 0.12 0.23 0.58 -0.75 4.35 4.53 1xg5A1 LEU 107 HB2 0.08 -0.06 0.03 -0.04 1.64 1.65 1xg5A1 LEU 107 HB3 0.07 0.08 0.06 -0.04 1.64 1.80 1xg5A1 LEU 107 HG 0.09 -0.11 0.01 -0.04 1.64 1.59 1xg5A1 LEU 107 HD13 0.05 0.02 0.00 -0.04 0.93 0.96 1xg5A1 LEU 107 HD23 0.06 0.03 -0.08 -0.04 0.89 0.86 1xg5A1 SER 108 H 0.14 -0.11 -0.29 -0.55 8.46 7.67 1xg5A1 SER 108 HA 0.03 0.26 0.76 -0.75 4.49 4.79 1xg5A1 SER 108 HB2 -0.00 0.04 0.11 -0.04 3.95 4.06 1xg5A1 SER 108 HB3 0.03 0.06 -0.30 -0.04 3.93 3.68 1xg5A1 GLY 109 H 0.17 0.33 -0.10 -0.55 8.43 8.28 1xg5A1 GLY 109 HA2 -0.15 -0.03 0.38 -0.51 4.01 3.69 1xg5A1 GLY 109 HA3 -0.15 0.11 0.17 -0.51 4.01 3.63 1xg5A1 SER 110 H -0.41 0.06 0.17 -0.55 8.46 7.73 1xg5A1 SER 110 HA -0.46 0.25 0.81 -0.75 4.49 4.34 1xg5A1 SER 110 HB2 -0.25 -0.03 0.11 -0.04 3.95 3.73 1xg5A1 SER 110 HB3 -0.23 0.16 0.14 -0.04 3.93 3.95 1xg5A1 THR 111 H -0.45 0.27 0.17 -0.55 8.28 7.72 1xg5A1 THR 111 HA -0.55 0.12 0.35 -0.75 4.39 3.56 1xg5A1 THR 111 HB -0.13 -0.00 0.08 -0.04 4.32 4.23 1xg5A1 THR 111 HG23 0.09 0.01 -0.01 -0.04 1.22 1.27 1xg5A1 SER 112 H -0.21 0.11 -0.16 -0.55 8.46 7.65 1xg5A1 SER 112 HA -0.05 0.11 0.33 -0.75 4.49 4.13 1xg5A1 SER 112 HB2 -0.05 0.05 0.03 -0.04 3.95 3.93 1xg5A1 SER 112 HB3 -0.07 0.07 0.09 -0.04 3.93 3.97 1xg5A1 GLY 113 H -0.25 0.11 -0.31 -0.55 8.43 7.44 1xg5A1 GLY 113 HA2 -0.04 0.05 0.40 -0.51 4.01 3.90 1xg5A1 GLY 113 HA3 -0.14 0.05 0.26 -0.51 4.01 3.67 1xg5A1 TRP 114 H -0.32 0.43 -0.09 -0.55 7.97 7.44 1xg5A1 TRP 114 HA -0.63 -0.00 0.51 -0.75 4.62 3.75 1xg5A1 TRP 114 HB2 -0.40 0.13 0.15 -0.04 3.23 3.07 1xg5A1 TRP 114 HB3 -1.20 -0.00 0.01 -0.04 3.23 2.00 1xg5A1 TRP 114 HD1 -0.53 -0.10 -0.01 -0.04 7.22 6.54 1xg5A1 TRP 114 HE1 -0.06 0.30 -0.17 -0.04 10.20 10.23 1xg5A1 TRP 114 HE3 -0.18 -0.01 -0.03 -0.04 7.59 7.33 1xg5A1 TRP 114 HZ2 0.00 0.10 0.00 -0.04 7.44 7.50 1xg5A1 TRP 114 HZ3 -0.04 0.00 -0.05 -0.04 7.13 7.00 1xg5A1 TRP 114 HH2 -0.01 0.08 -0.06 -0.04 7.19 7.16 1xg5A1 LYS 115 H 0.07 0.62 -0.13 -0.55 8.42 8.44 1xg5A1 LYS 115 HA 0.23 0.03 0.38 -0.75 4.32 4.21 1xg5A1 LYS 115 HB2 0.06 0.08 0.15 -0.04 1.87 2.12 1xg5A1 LYS 115 HB3 0.12 -0.03 0.01 -0.04 1.79 1.85 1xg5A1 LYS 115 HG2 0.10 -0.01 0.02 -0.04 1.46 1.53 1xg5A1 LYS 115 HG3 0.09 0.14 0.05 -0.04 1.46 1.70 1xg5A1 LYS 115 HD2 0.06 0.00 -0.01 -0.04 1.69 1.70 1xg5A1 LYS 115 HD3 0.05 0.01 -0.03 -0.04 1.68 1.67 1xg5A1 LYS 115 HE2 -0.00 -0.09 -0.28 -0.04 2.99 2.58 1xg5A1 LYS 115 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.92 1xg5A1 ASP 116 H 0.08 0.55 -0.13 -0.55 8.40 8.35 1xg5A1 ASP 116 HA 0.09 0.01 0.43 -0.75 4.63 4.40 1xg5A1 ASP 116 HB2 0.05 0.09 0.17 -0.04 2.71 2.97 1xg5A1 ASP 116 HB3 0.05 -0.07 -0.02 -0.04 2.70 2.62 1xg5A1 MET 117 H 0.18 0.55 -0.10 -0.55 8.47 8.55 1xg5A1 MET 117 HA 0.18 -0.01 0.49 -0.75 4.52 4.43 1xg5A1 MET 117 HB2 0.43 0.13 0.18 -0.04 2.15 2.84 1xg5A1 MET 117 HB3 0.37 0.00 0.04 -0.04 2.03 2.40 1xg5A1 MET 117 HG2 0.23 0.11 0.00 -0.04 2.63 2.93 1xg5A1 MET 117 HG3 0.19 0.11 0.09 -0.04 2.56 2.90 1xg5A1 MET 117 HE3 0.35 0.05 -0.05 -0.04 2.10 2.40 1xg5A1 PHE 118 H 0.44 0.62 -0.07 -0.55 8.34 8.77 1xg5A1 PHE 118 HA 0.14 0.02 0.48 -0.75 4.62 4.51 1xg5A1 PHE 118 HB2 0.25 0.02 0.11 -0.04 3.15 3.49 1xg5A1 PHE 118 HB3 0.17 0.12 0.19 -0.04 3.06 3.50 1xg5A1 PHE 118 HD2 0.08 0.04 -0.01 -0.04 7.28 7.34 1xg5A1 PHE 118 HE2 0.04 0.04 -0.04 -0.04 7.38 7.37 1xg5A1 PHE 118 HZ 0.03 0.05 -0.05 -0.04 7.32 7.31 1xg5A1 ASN 119 H 0.19 0.73 -0.09 -0.55 8.53 8.81 1xg5A1 ASN 119 HA -0.20 -0.03 0.36 -0.75 4.76 4.14 1xg5A1 ASN 119 HB2 0.08 0.06 0.20 -0.04 2.88 3.18 1xg5A1 ASN 119 HB3 0.03 -0.05 0.08 -0.04 2.79 2.80 1xg5A1 ASN 119 HD21 0.13 -0.04 -0.02 -0.04 7.03 7.05 1xg5A1 ASN 119 HD22 0.09 -0.06 -0.04 -0.04 7.74 7.68 1xg5A1 VAL 120 H 0.03 0.43 -0.21 -0.55 8.24 7.94 1xg5A1 VAL 120 HA -0.01 0.08 0.64 -0.75 4.13 4.08 1xg5A1 VAL 120 HB 0.06 0.08 0.08 -0.04 2.12 2.30 1xg5A1 VAL 120 HG13 0.05 0.02 -0.31 -0.04 0.97 0.68 1xg5A1 VAL 120 HG23 0.03 -0.02 -0.13 -0.04 0.95 0.79 1xg5A1 ASN 121 H 0.04 0.60 0.14 -0.55 8.53 8.77 1xg5A1 ASN 121 HA 0.04 0.15 0.23 -0.75 4.76 4.43 1xg5A1 ASN 121 HB2 0.08 0.05 0.09 -0.04 2.88 3.06 1xg5A1 ASN 121 HB3 0.04 0.02 0.05 -0.04 2.79 2.86 1xg5A1 ASN 121 HD21 0.44 0.35 0.26 -0.04 7.03 8.04 1xg5A1 ASN 121 HD22 0.18 -0.03 0.08 -0.04 7.74 7.92 1xg5A1 VAL 122 H -0.18 0.33 -0.19 -0.55 8.24 7.64 1xg5A1 VAL 122 HA -0.07 0.24 0.96 -0.75 4.13 4.50 1xg5A1 VAL 122 HB -0.42 0.02 0.17 -0.04 2.12 1.85 1xg5A1 VAL 122 HG13 0.08 -0.00 -0.11 -0.04 0.97 0.89 1xg5A1 VAL 122 HG23 0.07 0.00 -0.06 -0.04 0.95 0.91 1xg5A1 LEU 123 H -0.73 0.56 0.12 -0.55 8.37 7.77 1xg5A1 LEU 123 HA -0.24 0.07 0.44 -0.75 4.35 3.88 1xg5A1 LEU 123 HB2 -0.96 -0.02 0.05 -0.04 1.64 0.68 1xg5A1 LEU 123 HB3 -0.30 0.18 0.21 -0.04 1.64 1.69 1xg5A1 LEU 123 HG -0.06 -0.03 -0.12 -0.04 1.64 1.39 1xg5A1 LEU 123 HD13 0.07 0.00 0.01 -0.04 0.93 0.98 1xg5A1 LEU 123 HD23 0.07 -0.00 -0.00 -0.04 0.89 0.92 1xg5A1 ALA 124 H -0.14 0.56 0.06 -0.55 8.40 8.34 1xg5A1 ALA 124 HA -0.02 -0.02 0.46 -0.75 4.34 4.00 1xg5A1 ALA 124 HB3 -0.01 0.10 0.17 -0.04 1.41 1.64 1xg5A1 LEU 125 H -0.06 0.22 -0.52 -0.55 8.37 7.48 1xg5A1 LEU 125 HA 0.01 -0.04 0.33 -0.75 4.35 3.89 1xg5A1 LEU 125 HB2 -0.01 0.09 -0.01 -0.04 1.64 1.67 1xg5A1 LEU 125 HB3 -0.04 0.09 -0.07 -0.04 1.64 1.58 1xg5A1 LEU 125 HG 0.00 -0.11 0.01 -0.04 1.64 1.50 1xg5A1 LEU 125 HD13 -0.00 0.04 0.07 -0.04 0.93 0.99 1xg5A1 LEU 125 HD23 -0.02 0.00 -0.18 -0.04 0.89 0.66 1xg5A1 SER 126 H -0.05 0.46 -0.31 -0.55 8.46 8.01 1xg5A1 SER 126 HA -0.02 0.05 0.45 -0.75 4.49 4.21 1xg5A1 SER 126 HB2 -0.04 0.09 0.21 -0.04 3.95 4.16 1xg5A1 SER 126 HB3 -0.01 -0.06 0.05 -0.04 3.93 3.86 1xg5A1 ILE 127 H -0.03 0.58 -0.04 -0.55 8.25 8.21 1xg5A1 ILE 127 HA -0.05 0.03 0.38 -0.75 4.18 3.79 1xg5A1 ILE 127 HB -0.01 0.04 0.16 -0.04 1.89 2.04 1xg5A1 ILE 127 HG12 -0.02 -0.03 0.01 -0.04 1.49 1.41 1xg5A1 ILE 127 HG13 -0.02 0.14 0.05 -0.04 1.21 1.34 1xg5A1 ILE 127 HG23 -0.04 -0.02 -0.14 -0.04 0.93 0.68 1xg5A1 ILE 127 HD13 -0.00 -0.04 -0.09 -0.04 0.88 0.71 1xg5A1 CYS 128 H 0.01 0.72 -0.05 -0.55 8.50 8.64 1xg5A1 CYS 128 HA -0.02 -0.02 0.45 -0.75 4.58 4.24 1xg5A1 CYS 128 HB2 0.08 0.14 0.08 -0.04 2.97 3.22 1xg5A1 CYS 128 HB3 0.21 -0.03 -0.07 -0.04 2.97 3.03 1xg5A1 THR 129 H 0.00 0.54 -0.23 -0.55 8.28 8.04 1xg5A1 THR 129 HA 0.04 0.01 0.47 -0.75 4.39 4.15 1xg5A1 THR 129 HB -0.01 0.10 0.17 -0.04 4.32 4.54 1xg5A1 THR 129 HG23 0.00 -0.01 -0.13 -0.04 1.22 1.05 1xg5A1 ARG 130 H -0.04 0.56 -0.15 -0.55 8.46 8.27 1xg5A1 ARG 130 HA 0.02 0.04 0.37 -0.75 4.34 4.01 1xg5A1 ARG 130 HB2 -0.03 0.03 0.12 -0.04 1.90 1.99 1xg5A1 ARG 130 HB3 -0.07 0.07 0.19 -0.04 1.80 1.95 1xg5A1 ARG 130 HG2 -0.03 -0.02 -0.22 -0.04 1.67 1.36 1xg5A1 ARG 130 HG3 0.01 0.00 0.01 -0.04 1.67 1.65 1xg5A1 ARG 130 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1xg5A1 ARG 130 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1xg5A1 GLU 131 H -0.28 0.59 -0.09 -0.55 8.60 8.27 1xg5A1 GLU 131 HA -0.26 0.03 0.37 -0.75 4.29 3.67 1xg5A1 GLU 131 HB2 -1.87 0.03 0.07 -0.04 2.09 0.27 1xg5A1 GLU 131 HB3 -1.09 -0.04 0.02 -0.04 1.99 0.83 1xg5A1 GLU 131 HG2 -0.36 0.24 0.05 -0.04 2.34 2.23 1xg5A1 GLU 131 HG3 -0.47 -0.09 -0.07 -0.04 2.34 1.67 1xg5A1 ALA 132 H -0.17 0.62 -0.19 -0.55 8.40 8.12 1xg5A1 ALA 132 HA 0.21 -0.01 0.44 -0.75 4.34 4.23 1xg5A1 ALA 132 HB3 0.17 0.01 0.01 -0.04 1.41 1.55 1xg5A1 TYR 133 H 0.12 0.63 -0.07 -0.55 8.29 8.41 1xg5A1 TYR 133 HA 0.01 0.03 0.48 -0.75 4.56 4.34 1xg5A1 TYR 133 HB2 -0.01 -0.01 0.07 -0.04 3.06 3.08 1xg5A1 TYR 133 HB3 -0.03 0.09 0.15 -0.04 2.98 3.15 1xg5A1 TYR 133 HD2 -0.01 0.01 -0.06 -0.04 7.15 7.05 1xg5A1 TYR 133 HE2 -0.01 0.02 -0.05 -0.04 6.85 6.76 1xg5A1 GLN 134 H -0.01 0.58 -0.15 -0.55 8.47 8.34 1xg5A1 GLN 134 HA -0.29 0.01 0.38 -0.75 4.36 3.70 1xg5A1 GLN 134 HB2 -0.08 0.05 0.15 -0.04 2.15 2.22 1xg5A1 GLN 134 HB3 -0.06 -0.05 0.04 -0.04 2.02 1.90 1xg5A1 GLN 134 HG2 0.08 0.22 0.09 -0.04 2.40 2.75 1xg5A1 GLN 134 HG3 -0.01 -0.09 -0.01 -0.04 2.39 2.24 1xg5A1 GLN 134 HE21 0.18 0.00 -0.03 -0.04 6.97 7.08 1xg5A1 GLN 134 HE22 0.20 -0.00 -0.02 -0.04 7.69 7.83 1xg5A1 SER 135 H -0.06 0.52 -0.17 -0.55 8.46 8.21 1xg5A1 SER 135 HA -0.02 0.00 0.53 -0.75 4.49 4.25 1xg5A1 SER 135 HB2 0.10 -0.03 0.19 -0.04 3.95 4.16 1xg5A1 SER 135 HB3 0.07 0.24 0.28 -0.04 3.93 4.48 1xg5A1 MET 136 H -0.08 0.57 -0.03 -0.55 8.47 8.39 1xg5A1 MET 136 HA -0.02 -0.01 0.47 -0.75 4.52 4.20 1xg5A1 MET 136 HB2 -0.14 0.10 0.22 -0.04 2.15 2.30 1xg5A1 MET 136 HB3 -0.01 0.02 0.10 -0.04 2.03 2.10 1xg5A1 MET 136 HG2 0.06 -0.02 0.15 -0.04 2.63 2.77 1xg5A1 MET 136 HG3 0.03 0.27 0.14 -0.04 2.56 2.96 1xg5A1 MET 136 HE3 0.11 -0.04 -0.33 -0.04 2.10 1.80 1xg5A1 LYS 137 H -0.42 0.65 -0.05 -0.55 8.42 8.04 1xg5A1 LYS 137 HA -0.18 0.04 0.35 -0.75 4.32 3.78 1xg5A1 LYS 137 HB2 -0.78 0.01 0.08 -0.04 1.87 1.14 1xg5A1 LYS 137 HB3 -0.30 0.07 0.15 -0.04 1.79 1.66 1xg5A1 LYS 137 HG2 -0.08 -0.01 -0.18 -0.04 1.46 1.14 1xg5A1 LYS 137 HG3 -0.08 0.01 0.04 -0.04 1.46 1.39 1xg5A1 LYS 137 HD2 0.04 -0.00 -0.02 -0.04 1.69 1.66 1xg5A1 LYS 137 HD3 -0.05 -0.04 -0.02 -0.04 1.68 1.54 1xg5A1 LYS 137 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.92 1xg5A1 LYS 137 HE3 0.06 0.04 -0.01 -0.04 2.99 3.04 1xg5A1 GLU 138 H -0.11 0.55 -0.13 -0.55 8.60 8.36 1xg5A1 GLU 138 HA -0.04 0.01 0.42 -0.75 4.29 3.92 1xg5A1 GLU 138 HB2 -0.02 -0.08 0.13 -0.04 2.09 2.07 1xg5A1 GLU 138 HB3 -0.05 -0.03 0.14 -0.04 1.99 2.02 1xg5A1 GLU 138 HG2 -0.04 0.21 0.25 -0.04 2.34 2.72 1xg5A1 GLU 138 HG3 -0.02 0.03 -0.15 -0.04 2.34 2.17 1xg5A1 ARG 139 H -0.04 0.36 -0.37 -0.55 8.46 7.86 1xg5A1 ARG 139 HA -0.01 0.13 0.80 -0.75 4.34 4.51 1xg5A1 ARG 139 HB2 -0.00 0.06 0.09 -0.04 1.90 2.01 1xg5A1 ARG 139 HB3 0.01 -0.06 0.12 -0.04 1.80 1.83 1xg5A1 ARG 139 HG2 0.01 -0.03 -0.02 -0.04 1.67 1.59 1xg5A1 ARG 139 HG3 -0.00 -0.01 -0.09 -0.04 1.67 1.52 1xg5A1 ARG 139 HD2 0.02 -0.06 -0.12 -0.04 3.22 3.03 1xg5A1 ARG 139 HD3 0.02 0.20 -0.14 -0.04 3.22 3.26 1xg5A1 ASN 140 H -0.03 0.40 -0.33 -0.55 8.53 8.02 1xg5A1 ASN 140 HA -0.02 0.06 0.30 -0.75 4.76 4.35 1xg5A1 ASN 140 HB2 -0.00 0.11 0.03 -0.04 2.88 2.98 1xg5A1 ASN 140 HB3 -0.00 -0.08 0.19 -0.04 2.79 2.86 1xg5A1 ASN 140 HD21 -0.01 -0.04 -0.06 -0.04 7.03 6.89 1xg5A1 ASN 140 HD22 -0.00 0.01 -0.16 -0.04 7.74 7.55 1xg5A1 VAL 141 H -0.02 0.58 -0.14 -0.55 8.24 8.11 1xg5A1 VAL 141 HA 0.02 0.08 0.74 -0.75 4.13 4.22 1xg5A1 VAL 141 HB 0.02 -0.01 0.20 -0.04 2.12 2.29 1xg5A1 VAL 141 HG13 0.08 -0.04 -0.06 -0.04 0.97 0.91 1xg5A1 VAL 141 HG23 0.03 0.03 -0.06 -0.04 0.95 0.91 1xg5A1 ASP 142 H 0.03 0.20 0.16 -0.55 8.40 8.24 1xg5A1 ASP 142 HA 0.05 0.19 0.74 -0.75 4.63 4.85 1xg5A1 ASP 142 HB2 0.03 0.10 -0.02 -0.04 2.71 2.78 1xg5A1 ASP 142 HB3 0.06 0.03 0.06 -0.04 2.70 2.80 1xg5A1 ASP 143 H 0.07 0.03 -0.12 -0.55 8.40 7.84 1xg5A1 ASP 143 HA 0.10 0.42 0.74 -0.75 4.63 5.13 1xg5A1 ASP 143 HB2 -0.02 0.08 0.15 -0.04 2.71 2.89 1xg5A1 ASP 143 HB3 0.01 -0.06 -0.18 -0.04 2.70 2.43 1xg5A1 GLY 144 H 0.14 -0.02 -0.11 -0.55 8.43 7.89 1xg5A1 GLY 144 HA2 0.40 0.15 0.50 -0.51 4.01 4.55 1xg5A1 GLY 144 HA3 0.18 0.01 0.39 -0.51 4.01 4.08 1xg5A1 HIS 145 H 0.16 0.47 0.37 -0.55 8.41 8.86 1xg5A1 HIS 145 HA 0.06 0.23 0.95 -0.75 4.63 5.12 1xg5A1 HIS 145 HB2 0.03 0.13 -0.19 -0.04 3.26 3.19 1xg5A1 HIS 145 HB3 -0.19 -0.15 0.01 -0.04 3.20 2.83 1xg5A1 HIS 145 HD2 -0.02 0.11 -0.34 -0.04 6.97 6.68 1xg5A1 HIS 145 HE1 -0.01 0.11 -0.13 -0.04 7.75 7.67 1xg5A1 ILE 146 H 0.17 0.91 0.35 -0.55 8.25 9.13 1xg5A1 ILE 146 HA 0.06 0.13 1.05 -0.75 4.18 4.66 1xg5A1 ILE 146 HB 0.07 0.04 0.18 -0.04 1.89 2.14 1xg5A1 ILE 146 HG12 0.08 -0.06 -0.02 -0.04 1.49 1.46 1xg5A1 ILE 146 HG13 0.10 -0.03 -0.34 -0.04 1.21 0.90 1xg5A1 ILE 146 HG23 0.04 -0.03 -0.07 -0.04 0.93 0.84 1xg5A1 ILE 146 HD13 0.09 -0.00 -0.06 -0.04 0.88 0.87 1xg5A1 ILE 147 H 0.00 0.72 0.35 -0.55 8.25 8.78 1xg5A1 ILE 147 HA 0.02 0.32 1.01 -0.75 4.18 4.78 1xg5A1 ILE 147 HB -0.10 -0.08 0.07 -0.04 1.89 1.73 1xg5A1 ILE 147 HG12 -0.23 0.07 -0.21 -0.04 1.49 1.08 1xg5A1 ILE 147 HG13 -0.22 -0.05 -0.55 -0.04 1.21 0.36 1xg5A1 ILE 147 HG23 -0.06 -0.03 -0.28 -0.04 0.93 0.52 1xg5A1 ILE 147 HD13 -0.44 0.00 -0.16 -0.04 0.88 0.24 1xg5A1 ASN 148 H 0.01 0.71 0.37 -0.55 8.53 9.08 1xg5A1 ASN 148 HA 0.00 0.10 0.96 -0.75 4.76 5.07 1xg5A1 ASN 148 HB2 0.01 -0.01 0.16 -0.04 2.88 3.00 1xg5A1 ASN 148 HB3 -0.00 0.05 -0.01 -0.04 2.79 2.78 1xg5A1 ASN 148 HD21 0.00 0.01 -0.10 -0.04 7.03 6.91 1xg5A1 ASN 148 HD22 0.00 0.00 -0.04 -0.04 7.74 7.66 1xg5A1 ILE 149 H 0.01 0.66 0.24 -0.55 8.25 8.61 1xg5A1 ILE 149 HA 0.00 0.05 0.97 -0.75 4.18 4.45 1xg5A1 ILE 149 HB 0.02 0.07 0.32 -0.04 1.89 2.27 1xg5A1 ILE 149 HG12 -0.00 0.05 -0.21 -0.04 1.49 1.29 1xg5A1 ILE 149 HG13 0.00 -0.11 -0.04 -0.04 1.21 1.02 1xg5A1 ILE 149 HG23 0.01 0.00 0.01 -0.04 0.93 0.92 1xg5A1 ILE 149 HD13 -0.02 -0.00 -0.19 -0.04 0.88 0.63 1xg5A1 ASN 150 H 0.01 0.50 0.27 -0.55 8.53 8.76 1xg5A1 ASN 150 HA -0.04 0.09 0.60 -0.75 4.76 4.66 1xg5A1 ASN 150 HB2 -0.01 0.01 -0.02 -0.04 2.88 2.82 1xg5A1 ASN 150 HB3 0.03 -0.02 -0.05 -0.04 2.79 2.71 1xg5A1 ASN 150 HD21 -0.26 0.07 0.01 -0.04 7.03 6.80 1xg5A1 ASN 150 HD22 -0.03 0.01 -0.08 -0.04 7.74 7.59 1xg5A1 SER 151 H -0.05 0.32 0.21 -0.55 8.46 8.39 1xg5A1 SER 151 HA 0.02 0.30 0.50 -0.75 4.49 4.56 1xg5A1 SER 151 HB2 0.03 0.23 -0.02 -0.04 3.95 4.16 1xg5A1 SER 151 HB3 -0.07 -0.09 -0.12 -0.04 3.93 3.62 1xg5A1 MET 152 H 0.05 0.78 0.01 -0.55 8.47 8.77 1xg5A1 MET 152 HA 0.20 0.12 0.46 -0.75 4.52 4.54 1xg5A1 MET 152 HB2 0.06 -0.03 0.07 -0.04 2.15 2.20 1xg5A1 MET 152 HB3 0.07 0.01 0.01 -0.04 2.03 2.08 1xg5A1 MET 152 HG2 0.04 0.07 -0.51 -0.04 2.63 2.19 1xg5A1 MET 152 HG3 0.03 -0.03 -0.09 -0.04 2.56 2.43 1xg5A1 MET 152 HE3 0.01 -0.00 -0.05 -0.04 2.10 2.01 1xg5A1 SER 153 H 0.05 0.09 -0.30 -0.55 8.46 7.76 1xg5A1 SER 153 HA 0.10 0.28 0.54 -0.75 4.49 4.66 1xg5A1 SER 153 HB2 0.12 0.01 0.02 -0.04 3.95 4.06 1xg5A1 SER 153 HB3 0.10 -0.07 0.13 -0.04 3.93 4.06 1xg5A1 GLY 154 H -0.16 0.48 -0.57 -0.55 8.43 7.64 1xg5A1 GLY 154 HA2 -0.21 0.06 0.41 -0.51 4.01 3.75 1xg5A1 GLY 154 HA3 -0.46 0.04 0.14 -0.51 4.01 3.22 1xg5A1 HIS 155 H -0.16 0.30 -0.26 -0.55 8.41 7.75 1xg5A1 HIS 155 HA -0.49 0.18 0.84 -0.75 4.63 4.41 1xg5A1 HIS 155 HB2 -0.07 0.06 0.02 -0.04 3.26 3.22 1xg5A1 HIS 155 HB3 -0.11 -0.02 0.07 -0.04 3.20 3.09 1xg5A1 HIS 155 HD2 -0.06 -0.02 -0.03 -0.04 6.97 6.81 1xg5A1 HIS 155 HE1 -0.09 0.02 -0.07 -0.04 7.75 7.56 1xg5A1 ARG 156 H 0.10 0.26 0.14 -0.55 8.46 8.41 1xg5A1 ARG 156 HA 0.21 0.11 0.43 -0.75 4.34 4.33 1xg5A1 ARG 156 HB2 0.09 0.00 0.04 -0.04 1.90 1.99 1xg5A1 ARG 156 HB3 0.09 0.10 -0.13 -0.04 1.80 1.82 1xg5A1 VAL 157 H 0.12 0.21 0.05 -0.55 8.24 8.07 1xg5A1 VAL 157 HA 0.12 0.11 0.88 -0.75 4.13 4.49 1xg5A1 VAL 157 HB -0.02 0.01 0.13 -0.04 2.12 2.20 1xg5A1 VAL 157 HG13 -0.03 -0.00 -0.11 -0.04 0.97 0.79 1xg5A1 VAL 157 HG23 -0.22 0.01 -0.10 -0.04 0.95 0.60 1xg5A1 LEU 158 H 0.14 0.13 0.09 -0.55 8.37 8.18 1xg5A1 LEU 158 HA 0.09 0.20 0.55 -0.75 4.35 4.44 1xg5A1 LEU 158 HB2 0.10 -0.08 0.05 -0.04 1.64 1.67 1xg5A1 LEU 158 HB3 0.07 0.05 -0.07 -0.04 1.64 1.64 1xg5A1 LEU 158 HG 0.09 0.02 -0.10 -0.04 1.64 1.61 1xg5A1 LEU 158 HD13 0.06 -0.01 -0.05 -0.04 0.93 0.90 1xg5A1 LEU 158 HD23 0.06 0.03 -0.11 -0.04 0.89 0.83 1xg5A1 PRO 159 HA 0.24 0.09 0.36 -0.51 4.44 4.62 1xg5A1 PRO 159 HB2 0.06 0.00 0.21 -0.04 2.28 2.52 1xg5A1 PRO 159 HB3 0.08 0.06 0.09 -0.04 2.02 2.22 1xg5A1 PRO 159 HG2 0.04 0.02 0.06 -0.04 2.03 2.11 1xg5A1 PRO 159 HG3 0.05 0.08 0.08 -0.04 2.03 2.20 1xg5A1 PRO 159 HD2 0.06 0.08 0.09 -0.04 3.68 3.86 1xg5A1 PRO 159 HD3 0.07 0.21 0.20 -0.04 3.65 4.09 1xg5A1 LEU 160 H -0.06 0.69 -0.20 -0.55 8.37 8.26 1xg5A1 LEU 160 HA -0.05 0.18 0.77 -0.75 4.35 4.49 1xg5A1 LEU 160 HB2 0.00 0.11 -0.11 -0.04 1.64 1.60 1xg5A1 LEU 160 HB3 -0.02 -0.01 0.03 -0.04 1.64 1.60 1xg5A1 LEU 160 HG -0.02 -0.26 -0.21 -0.04 1.64 1.11 1xg5A1 LEU 160 HD13 0.02 0.02 0.02 -0.04 0.93 0.95 1xg5A1 LEU 160 HD23 0.05 0.02 -0.09 -0.04 0.89 0.84 1xg5A1 SER 161 H -0.10 0.27 0.06 -0.55 8.46 8.14 1xg5A1 SER 161 HA -0.66 0.10 0.28 -0.75 4.49 3.46 1xg5A1 SER 161 HB2 -0.01 0.05 0.11 -0.04 3.95 4.05 1xg5A1 SER 161 HB3 0.05 -0.10 0.09 -0.04 3.93 3.93 1xg5A1 VAL 162 H -0.04 0.14 -0.18 -0.55 8.24 7.62 1xg5A1 VAL 162 HA 0.04 0.06 0.27 -0.75 4.13 3.75 1xg5A1 VAL 162 HB -0.02 -0.01 0.06 -0.04 2.12 2.11 1xg5A1 VAL 162 HG13 0.03 0.03 0.00 -0.04 0.97 0.99 1xg5A1 VAL 162 HG23 0.03 0.01 -0.15 -0.04 0.95 0.80 1xg5A1 THR 163 H -0.06 0.43 -0.49 -0.55 8.28 7.61 1xg5A1 THR 163 HA 0.16 0.20 0.96 -0.75 4.39 4.95 1xg5A1 THR 163 HB 0.27 -0.06 0.15 -0.04 4.32 4.64 1xg5A1 THR 163 HG23 0.00 -0.00 -0.18 -0.04 1.22 1.00 1xg5A1 HIS 164 H 0.01 0.42 -0.03 -0.55 8.41 8.27 1xg5A1 HIS 164 HA 0.06 0.10 0.46 -0.75 4.63 4.49 1xg5A1 HIS 164 HB2 0.10 0.03 0.25 -0.04 3.26 3.60 1xg5A1 HIS 164 HB3 0.02 0.02 0.03 -0.04 3.20 3.23 1xg5A1 HIS 164 HD2 0.03 -0.01 -0.00 -0.04 6.97 6.95 1xg5A1 HIS 164 HE1 0.03 0.01 -0.08 -0.04 7.75 7.66 1xg5A1 PHE 165 H 0.35 0.21 -0.09 -0.55 8.34 8.26 1xg5A1 PHE 165 HA -0.07 0.12 0.43 -0.75 4.62 4.34 1xg5A1 PHE 165 HB2 0.00 0.11 0.11 -0.04 3.15 3.33 1xg5A1 PHE 165 HB3 0.22 -0.01 0.08 -0.04 3.06 3.31 1xg5A1 PHE 165 HD2 -0.35 -0.00 -0.08 -0.04 7.28 6.80 1xg5A1 PHE 165 HE2 -0.29 0.05 0.01 -0.04 7.38 7.11 1xg5A1 PHE 165 HZ -0.13 0.03 -0.04 -0.04 7.32 7.15 1xg5A1 TYR 166 H 0.42 0.11 -0.17 -0.55 8.29 8.10 1xg5A1 TYR 166 HA 0.18 0.07 0.49 -0.75 4.56 4.55 1xg5A1 TYR 166 HB2 0.19 -0.04 0.21 -0.04 3.06 3.38 1xg5A1 TYR 166 HB3 0.16 0.11 0.15 -0.04 2.98 3.36 1xg5A1 TYR 166 HD2 0.17 0.10 0.03 -0.04 7.15 7.41 1xg5A1 TYR 166 HE2 0.17 -0.01 -0.10 -0.04 6.85 6.87 1xg5A1 SER 167 H 0.19 0.58 -0.16 -0.55 8.46 8.53 1xg5A1 SER 167 HA -0.10 0.00 0.41 -0.75 4.49 4.05 1xg5A1 SER 167 HB2 0.16 0.00 0.20 -0.04 3.95 4.27 1xg5A1 SER 167 HB3 0.06 0.00 0.25 -0.04 3.93 4.19 1xg5A1 ALA 168 H -0.17 0.47 -0.13 -0.55 8.40 8.02 1xg5A1 ALA 168 HA -0.27 0.04 0.41 -0.75 4.34 3.76 1xg5A1 ALA 168 HB3 -0.50 0.03 0.13 -0.04 1.41 1.02 1xg5A1 THR 169 H -0.22 0.45 -0.14 -0.55 8.28 7.82 1xg5A1 THR 169 HA -0.07 0.02 0.48 -0.75 4.39 4.06 1xg5A1 THR 169 HB 0.04 -0.04 -0.01 -0.04 4.32 4.26 1xg5A1 THR 169 HG23 0.10 0.01 -0.07 -0.04 1.22 1.22 1xg5A1 LYS 170 H -0.22 0.44 -0.18 -0.55 8.42 7.91 1xg5A1 LYS 170 HA -0.14 0.06 0.62 -0.75 4.32 4.11 1xg5A1 LYS 170 HB2 -0.22 0.15 -0.13 -0.04 1.87 1.63 1xg5A1 LYS 170 HB3 -0.21 -0.12 -0.02 -0.04 1.79 1.40 1xg5A1 LYS 170 HG2 -0.70 0.10 -0.05 -0.04 1.46 0.77 1xg5A1 LYS 170 HG3 -0.51 -0.11 -0.16 -0.04 1.46 0.64 1xg5A1 LYS 170 HD2 -0.12 -0.09 -0.04 -0.04 1.69 1.40 1xg5A1 LYS 170 HD3 -0.13 0.04 -0.05 -0.04 1.68 1.50 1xg5A1 LYS 170 HE2 0.01 -0.11 -0.05 -0.04 2.99 2.79 1xg5A1 LYS 170 HE3 0.04 -0.02 -0.14 -0.04 2.99 2.83 1xg5A1 TYR 171 H 0.14 0.65 0.04 -0.55 8.29 8.57 1xg5A1 TYR 171 HA -0.16 0.21 0.59 -0.75 4.56 4.44 1xg5A1 TYR 171 HB2 -0.14 0.08 0.20 -0.04 3.06 3.15 1xg5A1 TYR 171 HB3 -0.10 -0.04 -0.04 -0.04 2.98 2.75 1xg5A1 TYR 171 HD2 -0.10 0.12 -0.01 -0.04 7.15 7.12 1xg5A1 TYR 171 HE2 -0.05 0.02 -0.30 -0.04 6.85 6.48 1xg5A1 ALA 172 H 0.00 0.43 -0.26 -0.55 8.40 8.03 1xg5A1 ALA 172 HA 0.01 0.01 0.49 -0.75 4.34 4.09 1xg5A1 ALA 172 HB3 0.01 0.04 0.13 -0.04 1.41 1.56 1xg5A1 VAL 173 H -0.05 0.43 -0.10 -0.55 8.24 7.98 1xg5A1 VAL 173 HA -0.03 -0.02 0.43 -0.75 4.13 3.76 1xg5A1 VAL 173 HB -0.08 0.05 0.21 -0.04 2.12 2.25 1xg5A1 VAL 173 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.76 1xg5A1 VAL 173 HG23 -0.04 0.06 0.12 -0.04 0.95 1.06 1xg5A1 THR 174 H -0.13 0.61 -0.07 -0.55 8.28 8.14 1xg5A1 THR 174 HA -0.06 -0.04 0.46 -0.75 4.39 3.99 1xg5A1 THR 174 HB -0.20 0.17 0.26 -0.04 4.32 4.51 1xg5A1 THR 174 HG23 -0.04 -0.03 -0.03 -0.04 1.22 1.08 1xg5A1 ALA 175 H -0.04 0.51 -0.15 -0.55 8.40 8.17 1xg5A1 ALA 175 HA -0.02 0.01 0.34 -0.75 4.34 3.92 1xg5A1 ALA 175 HB3 -0.01 0.01 0.11 -0.04 1.41 1.49 1xg5A1 LEU 176 H -0.02 0.70 0.01 -0.55 8.37 8.52 1xg5A1 LEU 176 HA -0.01 -0.01 0.47 -0.75 4.35 4.04 1xg5A1 LEU 176 HB2 -0.01 0.08 0.09 -0.04 1.64 1.76 1xg5A1 LEU 176 HB3 -0.01 -0.06 -0.02 -0.04 1.64 1.51 1xg5A1 LEU 176 HG 0.00 0.18 0.03 -0.04 1.64 1.81 1xg5A1 LEU 176 HD13 0.00 -0.03 -0.08 -0.04 0.93 0.78 1xg5A1 LEU 176 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 1xg5A1 THR 177 H -0.02 0.66 -0.17 -0.55 8.28 8.20 1xg5A1 THR 177 HA -0.00 0.01 0.48 -0.75 4.39 4.12 1xg5A1 THR 177 HB 0.00 0.09 0.07 -0.04 4.32 4.44 1xg5A1 THR 177 HG23 0.02 -0.02 -0.26 -0.04 1.22 0.92 1xg5A1 GLU 178 H -0.01 0.44 -0.09 -0.55 8.60 8.40 1xg5A1 GLU 178 HA -0.01 0.07 0.62 -0.75 4.29 4.22 1xg5A1 GLU 178 HB2 -0.00 0.01 0.13 -0.04 2.09 2.19 1xg5A1 GLU 178 HB3 -0.01 0.09 0.18 -0.04 1.99 2.21 1xg5A1 GLU 178 HG2 -0.01 -0.02 -0.00 -0.04 2.34 2.27 1xg5A1 GLU 178 HG3 -0.01 -0.01 -0.22 -0.04 2.34 2.06 1xg5A1 GLY 179 H -0.01 0.61 -0.04 -0.55 8.43 8.44 1xg5A1 GLY 179 HA2 -0.02 -0.02 0.42 -0.51 4.01 3.88 1xg5A1 GLY 179 HA3 -0.02 0.04 0.31 -0.51 4.01 3.83 1xg5A1 LEU 180 H -0.02 0.64 -0.22 -0.55 8.37 8.22 1xg5A1 LEU 180 HA -0.06 -0.04 0.39 -0.75 4.35 3.89 1xg5A1 LEU 180 HB2 -0.02 0.02 0.11 -0.04 1.64 1.71 1xg5A1 LEU 180 HB3 -0.02 0.17 0.18 -0.04 1.64 1.93 1xg5A1 LEU 180 HG -0.03 0.05 -0.26 -0.04 1.64 1.36 1xg5A1 LEU 180 HD13 -0.07 -0.03 -0.03 -0.04 0.93 0.77 1xg5A1 LEU 180 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 1xg5A1 ARG 181 H -0.02 0.53 -0.12 -0.55 8.46 8.30 1xg5A1 ARG 181 HA -0.03 0.05 0.40 -0.75 4.34 4.02 1xg5A1 ARG 181 HB2 -0.01 0.12 0.22 -0.04 1.90 2.19 1xg5A1 ARG 181 HB3 -0.01 -0.04 0.03 -0.04 1.80 1.74 1xg5A1 ARG 181 HG2 -0.01 -0.07 0.14 -0.04 1.67 1.69 1xg5A1 ARG 181 HG3 -0.00 0.16 0.13 -0.04 1.67 1.92 1xg5A1 ARG 181 HD2 -0.00 -0.06 0.05 -0.04 3.22 3.17 1xg5A1 ARG 181 HD3 0.00 0.27 0.11 -0.04 3.22 3.57 1xg5A1 GLN 182 H -0.03 0.49 -0.20 -0.55 8.47 8.18 1xg5A1 GLN 182 HA -0.02 0.01 0.41 -0.75 4.36 4.01 1xg5A1 GLN 182 HB2 -0.03 0.16 0.19 -0.04 2.15 2.43 1xg5A1 GLN 182 HB3 -0.02 -0.07 0.05 -0.04 2.02 1.93 1xg5A1 GLN 182 HG2 -0.01 -0.05 0.04 -0.04 2.40 2.34 1xg5A1 GLN 182 HG3 -0.02 0.18 0.07 -0.04 2.39 2.58 1xg5A1 GLN 182 HE21 -0.01 -0.05 -0.04 -0.04 6.97 6.82 1xg5A1 GLN 182 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 1xg5A1 GLU 183 H -0.06 0.56 -0.12 -0.55 8.60 8.43 1xg5A1 GLU 183 HA -0.07 -0.01 0.47 -0.75 4.29 3.92 1xg5A1 GLU 183 HB2 -0.12 0.12 0.14 -0.04 2.09 2.18 1xg5A1 GLU 183 HB3 -0.15 -0.06 0.03 -0.04 1.99 1.76 1xg5A1 GLU 183 HG2 -0.06 -0.07 0.01 -0.04 2.34 2.18 1xg5A1 GLU 183 HG3 -0.06 0.29 0.03 -0.04 2.34 2.56 1xg5A1 LEU 184 H -0.08 0.62 -0.12 -0.55 8.37 8.24 1xg5A1 LEU 184 HA -0.12 -0.01 0.42 -0.75 4.35 3.88 1xg5A1 LEU 184 HB2 -0.04 0.14 0.10 -0.04 1.64 1.79 1xg5A1 LEU 184 HB3 -0.02 0.02 -0.00 -0.04 1.64 1.59 1xg5A1 LEU 184 HG -0.12 0.06 -0.02 -0.04 1.64 1.53 1xg5A1 LEU 184 HD13 -0.01 -0.01 -0.32 -0.04 0.93 0.55 1xg5A1 LEU 184 HD23 -0.11 -0.04 -0.08 -0.04 0.89 0.62 1xg5A1 ARG 185 H -0.04 0.38 -0.28 -0.55 8.46 7.96 1xg5A1 ARG 185 HA -0.04 0.14 0.55 -0.75 4.34 4.24 1xg5A1 GLU 186 H -0.04 0.47 -0.04 -0.55 8.60 8.44 1xg5A1 GLU 186 HA -0.03 0.00 0.43 -0.75 4.29 3.94 1xg5A1 GLU 186 HB2 -0.03 -0.01 0.15 -0.04 2.09 2.16 1xg5A1 GLU 186 HB3 -0.05 0.09 0.21 -0.04 1.99 2.20 1xg5A1 GLU 186 HG2 -0.03 0.03 -0.16 -0.04 2.34 2.13 1xg5A1 GLU 186 HG3 -0.02 -0.05 0.06 -0.04 2.34 2.29 1xg5A1 ALA 187 H -0.06 0.50 -0.25 -0.55 8.40 8.05 1xg5A1 ALA 187 HA -0.01 0.01 0.47 -0.75 4.34 4.05 1xg5A1 ALA 187 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 1xg5A1 GLN 188 H -0.04 0.37 -0.78 -0.55 8.47 7.47 1xg5A1 GLN 188 HA -0.08 0.08 0.34 -0.75 4.36 3.94 1xg5A1 GLN 188 HB2 -0.03 0.10 0.08 -0.04 2.15 2.26 1xg5A1 GLN 188 HB3 -0.05 -0.09 0.19 -0.04 2.02 2.03 1xg5A1 GLN 188 HG2 -0.03 -0.00 0.05 -0.04 2.40 2.37 1xg5A1 GLN 188 HG3 -0.02 0.18 -0.17 -0.04 2.39 2.33 1xg5A1 GLN 188 HE21 -0.01 -0.09 0.01 -0.04 6.97 6.85 1xg5A1 GLN 188 HE22 -0.01 0.03 0.03 -0.04 7.69 7.70 1xg5A1 THR 189 H -0.08 0.51 0.07 -0.55 8.28 8.22 1xg5A1 THR 189 HA -0.13 0.18 0.95 -0.75 4.39 4.64 1xg5A1 THR 189 HB 0.03 -0.06 0.15 -0.04 4.32 4.40 1xg5A1 THR 189 HG23 0.10 -0.00 -0.18 -0.04 1.22 1.10 1xg5A1 HIS 190 H -0.02 0.30 0.23 -0.55 8.41 8.38 1xg5A1 HIS 190 HA 0.01 0.16 0.79 -0.75 4.63 4.83 1xg5A1 HIS 190 HB2 0.01 0.07 0.15 -0.04 3.26 3.46 1xg5A1 HIS 190 HB3 0.01 0.01 0.19 -0.04 3.20 3.37 1xg5A1 HIS 190 HD2 0.01 0.04 -0.00 -0.04 6.97 6.97 1xg5A1 HIS 190 HE1 0.00 -0.05 -0.06 -0.04 7.75 7.60 1xg5A1 ILE 191 H 0.04 -0.06 -0.21 -0.55 8.25 7.47 1xg5A1 ILE 191 HA 0.07 0.19 0.47 -0.75 4.18 4.15 1xg5A1 ILE 191 HB 0.09 -0.04 -0.02 -0.04 1.89 1.88 1xg5A1 ILE 191 HG12 0.11 -0.21 -0.14 -0.04 1.49 1.21 1xg5A1 ILE 191 HG13 0.09 -0.01 -0.24 -0.04 1.21 1.01 1xg5A1 ILE 191 HG23 0.11 -0.02 -0.30 -0.04 0.93 0.69 1xg5A1 ILE 191 HD13 0.20 0.05 -0.02 -0.04 0.88 1.08 1xg5A1 ARG 192 H -0.08 0.67 0.28 -0.55 8.46 8.78 1xg5A1 ARG 192 HA -0.12 0.15 0.83 -0.75 4.34 4.44 1xg5A1 ARG 192 HB2 -1.18 -0.03 0.13 -0.04 1.90 0.77 1xg5A1 ARG 192 HB3 -0.51 -0.08 0.05 -0.04 1.80 1.22 1xg5A1 ARG 192 HG2 -0.09 -0.04 -0.17 -0.04 1.67 1.33 1xg5A1 ARG 192 HG3 -0.09 0.17 0.00 -0.04 1.67 1.72 1xg5A1 ARG 192 HD2 -0.10 0.02 0.08 -0.04 3.22 3.18 1xg5A1 ARG 192 HD3 -0.03 0.19 0.04 -0.04 3.22 3.38 1xg5A1 ALA 193 H -0.07 0.26 0.16 -0.55 8.40 8.21 1xg5A1 ALA 193 HA 0.07 0.31 1.01 -0.75 4.34 4.98 1xg5A1 ALA 193 HB3 0.00 -0.02 -0.03 -0.04 1.41 1.32 1xg5A1 THR 194 H 0.10 0.51 0.40 -0.55 8.28 8.75 1xg5A1 THR 194 HA 0.06 0.33 1.01 -0.75 4.39 5.03 1xg5A1 THR 194 HB 0.09 -0.12 -0.03 -0.04 4.32 4.22 1xg5A1 THR 194 HG23 0.04 -0.06 -0.38 -0.04 1.22 0.77 1xg5A1 CYS 195 H 0.03 0.65 0.26 -0.55 8.50 8.90 1xg5A1 CYS 195 HA 0.02 0.27 0.90 -0.75 4.58 5.02 1xg5A1 CYS 195 HB2 0.02 -0.04 0.13 -0.04 2.97 3.04 1xg5A1 CYS 195 HB3 0.01 0.00 0.10 -0.04 2.97 3.04 1xg5A1 ILE 196 H 0.01 0.62 0.31 -0.55 8.25 8.64 1xg5A1 ILE 196 HA 0.02 0.13 0.83 -0.75 4.18 4.41 1xg5A1 ILE 196 HB -0.00 -0.03 0.06 -0.04 1.89 1.89 1xg5A1 ILE 196 HG12 0.02 0.05 -0.12 -0.04 1.49 1.40 1xg5A1 ILE 196 HG13 -0.00 -0.02 -0.51 -0.04 1.21 0.63 1xg5A1 ILE 196 HG23 0.01 0.00 -0.11 -0.04 0.93 0.78 1xg5A1 ILE 196 HD13 -0.02 0.01 -0.25 -0.04 0.88 0.57 1xg5A1 SER 197 H 0.03 0.86 0.14 -0.55 8.46 8.94 1xg5A1 SER 197 HA 0.05 0.07 0.50 -0.75 4.49 4.36 1xg5A1 SER 197 HB2 0.05 0.02 0.02 -0.04 3.95 4.00 1xg5A1 SER 197 HB3 0.20 -0.00 -0.29 -0.04 3.93 3.80 1xg5A1 PRO 198 HA 0.01 0.25 0.77 -0.51 4.44 4.96 1xg5A1 PRO 198 HB2 -0.01 0.21 -0.04 -0.04 2.28 2.40 1xg5A1 PRO 198 HB3 -0.00 -0.03 -0.01 -0.04 2.02 1.94 1xg5A1 PRO 198 HG2 -0.01 0.01 -0.00 -0.04 2.03 1.99 1xg5A1 PRO 198 HG3 -0.00 -0.00 -0.09 -0.04 2.03 1.89 1xg5A1 PRO 198 HD2 0.01 0.21 -0.00 -0.04 3.68 3.85 1xg5A1 PRO 198 HD3 0.01 0.30 -0.40 -0.04 3.65 3.52 1xg5A1 GLY 199 H 0.01 0.60 0.38 -0.55 8.43 8.87 1xg5A1 GLY 199 HA2 0.02 0.00 0.70 -0.51 4.01 4.23 1xg5A1 GLY 199 HA3 0.02 0.03 0.50 -0.51 4.01 4.05 1xg5A1 VAL 200 H 0.03 0.13 0.15 -0.55 8.24 7.99 1xg5A1 VAL 200 HA 0.03 -0.03 0.37 -0.75 4.13 3.74 1xg5A1 VAL 200 HB 0.06 0.06 0.17 -0.04 2.12 2.37 1xg5A1 VAL 200 HG13 0.19 0.03 -0.11 -0.04 0.97 1.04 1xg5A1 VAL 200 HG23 0.03 -0.01 0.07 -0.04 0.95 1.01 1xg5A1 VAL 201 H 0.03 0.12 0.20 -0.55 8.24 8.03 1xg5A1 VAL 201 HA -0.01 0.29 0.77 -0.75 4.13 4.43 1xg5A1 VAL 201 HB -0.03 -0.12 0.01 -0.04 2.12 1.94 1xg5A1 VAL 201 HG13 -0.03 -0.02 -0.46 -0.04 0.97 0.42 1xg5A1 VAL 201 HG23 -0.02 0.08 -0.18 -0.04 0.95 0.78 1xg5A1 GLU 202 H -0.12 0.81 0.17 -0.55 8.60 8.91 1xg5A1 GLU 202 HA -1.30 0.03 0.51 -0.75 4.29 2.78 1xg5A1 GLU 202 HB2 -0.26 0.15 0.10 -0.04 2.09 2.03 1xg5A1 GLU 202 HB3 -0.19 -0.04 0.26 -0.04 1.99 1.97 1xg5A1 GLU 202 HG2 -0.26 -0.08 -0.09 -0.04 2.34 1.87 1xg5A1 GLU 202 HG3 -0.86 -0.02 0.00 -0.04 2.34 1.42 1xg5A1 THR 203 H -0.25 0.20 0.27 -0.55 8.28 7.95 1xg5A1 THR 203 HA -0.02 0.22 0.81 -0.75 4.39 4.66 1xg5A1 THR 203 HB 0.09 -0.17 0.26 -0.04 4.32 4.46 1xg5A1 THR 203 HG23 0.00 0.02 -0.26 -0.04 1.22 0.94 1xg5A1 GLN 204 H 0.15 0.12 0.18 -0.55 8.47 8.38 1xg5A1 GLN 204 HA 0.40 0.27 0.85 -0.75 4.36 5.13 1xg5A1 GLN 204 HB2 0.11 -0.02 0.09 -0.04 2.15 2.28 1xg5A1 GLN 204 HB3 0.12 0.02 0.12 -0.04 2.02 2.25 1xg5A1 GLN 204 HG2 0.04 -0.05 -0.02 -0.04 2.40 2.33 1xg5A1 GLN 204 HG3 0.02 0.04 0.02 -0.04 2.39 2.44 1xg5A1 GLN 204 HE21 -0.29 0.07 -0.04 -0.04 6.97 6.67 1xg5A1 GLN 204 HE22 -0.03 -0.03 -0.13 -0.04 7.69 7.46 1xg5A1 PHE 205 H 0.36 0.06 -0.12 -0.55 8.34 8.10 1xg5A1 PHE 205 HA 0.06 0.07 0.35 -0.75 4.62 4.35 1xg5A1 PHE 205 HB2 0.08 -0.00 0.14 -0.04 3.15 3.32 1xg5A1 PHE 205 HB3 0.13 0.06 0.11 -0.04 3.06 3.32 1xg5A1 PHE 205 HD2 -0.01 0.03 -0.15 -0.04 7.28 7.11 1xg5A1 PHE 205 HE2 -0.17 0.04 -0.17 -0.04 7.38 7.03 1xg5A1 PHE 205 HZ -1.18 0.05 -0.19 -0.04 7.32 5.96 1xg5A1 ALA 206 H 0.42 0.18 -0.18 -0.55 8.40 8.28 1xg5A1 ALA 206 HA 0.03 0.07 0.41 -0.75 4.34 4.09 1xg5A1 ALA 206 HB3 -0.26 0.05 0.05 -0.04 1.41 1.21 1xg5A1 PHE 207 H 0.26 0.13 -0.28 -0.55 8.34 7.90 1xg5A1 PHE 207 HA 0.06 0.06 0.42 -0.75 4.62 4.40 1xg5A1 PHE 207 HB2 0.08 0.06 0.12 -0.04 3.15 3.37 1xg5A1 PHE 207 HB3 0.05 0.03 0.01 -0.04 3.06 3.11 1xg5A1 PHE 207 HD2 0.14 -0.02 0.08 -0.04 7.28 7.44 1xg5A1 PHE 207 HE2 0.20 0.06 -0.01 -0.04 7.38 7.58 1xg5A1 PHE 207 HZ 0.15 0.04 -0.06 -0.04 7.32 7.40 1xg5A1 LYS 208 H 0.07 0.35 -0.26 -0.55 8.42 8.03 1xg5A1 LYS 208 HA 0.01 0.09 0.52 -0.75 4.32 4.18 1xg5A1 LYS 208 HB2 -0.18 0.07 0.18 -0.04 1.87 1.90 1xg5A1 LYS 208 HB3 -0.10 -0.03 0.05 -0.04 1.79 1.67 1xg5A1 LYS 208 HG2 0.01 0.00 0.00 -0.04 1.46 1.43 1xg5A1 LYS 208 HG3 0.06 0.08 0.01 -0.04 1.46 1.57 1xg5A1 LYS 208 HD2 -0.04 -0.04 -0.06 -0.04 1.69 1.52 1xg5A1 LYS 208 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.59 1xg5A1 LYS 208 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1xg5A1 LYS 208 HE3 0.05 -0.02 -0.05 -0.04 2.99 2.93 1xg5A1 LEU 209 H -0.25 0.48 0.09 -0.55 8.37 8.14 1xg5A1 LEU 209 HA -0.25 0.13 0.52 -0.75 4.35 3.99 1xg5A1 LEU 209 HB2 -0.44 -0.01 0.13 -0.04 1.64 1.29 1xg5A1 LEU 209 HB3 -0.38 0.01 0.19 -0.04 1.64 1.42 1xg5A1 LEU 209 HG -0.88 0.00 -0.31 -0.04 1.64 0.42 1xg5A1 LEU 209 HD13 -0.20 -0.04 -0.26 -0.04 0.93 0.39 1xg5A1 LEU 209 HD23 -0.23 -0.02 -0.11 -0.04 0.89 0.48 1xg5A1 HIS 210 H -0.12 0.66 -0.29 -0.55 8.41 8.11 1xg5A1 HIS 210 HA -0.05 0.10 0.72 -0.75 4.63 4.64 1xg5A1 HIS 210 HB2 -0.12 0.05 0.06 -0.04 3.26 3.22 1xg5A1 HIS 210 HB3 -0.07 -0.00 0.14 -0.04 3.20 3.22 1xg5A1 HIS 210 HD2 -0.20 0.03 -0.07 -0.04 6.97 6.69 1xg5A1 HIS 210 HE1 -0.06 -0.05 -0.09 -0.04 7.75 7.51 1xg5A1 ASP 211 H -0.02 0.44 -0.55 -0.55 8.40 7.72 1xg5A1 ASP 211 HA 0.06 0.18 0.38 -0.75 4.63 4.50 1xg5A1 LYS 212 H 0.02 0.06 -0.29 -0.55 8.42 7.66 1xg5A1 LYS 212 HA 0.02 0.19 0.75 -0.75 4.32 4.52 1xg5A1 LYS 212 HB2 0.01 -0.03 0.07 -0.04 1.87 1.88 1xg5A1 LYS 212 HB3 0.01 0.01 0.14 -0.04 1.79 1.91 1xg5A1 ASP 213 H 0.06 0.56 -0.43 -0.55 8.40 8.04 1xg5A1 ASP 213 HA 0.01 0.15 0.67 -0.75 4.63 4.71 1xg5A1 ASP 213 HB2 0.01 0.09 -0.18 -0.04 2.71 2.58 1xg5A1 ASP 213 HB3 -0.01 -0.05 0.16 -0.04 2.70 2.76 1xg5A1 PRO 214 HA 0.08 0.08 0.43 -0.51 4.44 4.53 1xg5A1 PRO 214 HB2 0.16 0.01 0.01 -0.04 2.28 2.42 1xg5A1 PRO 214 HB3 0.19 0.09 0.12 -0.04 2.02 2.37 1xg5A1 PRO 214 HG2 0.05 -0.00 0.05 -0.04 2.03 2.09 1xg5A1 PRO 214 HG3 0.06 0.10 0.06 -0.04 2.03 2.21 1xg5A1 PRO 214 HD2 0.03 0.12 0.05 -0.04 3.68 3.84 1xg5A1 PRO 214 HD3 0.05 0.29 -0.07 -0.04 3.65 3.88 1xg5A1 GLU 215 H -0.00 0.16 -0.28 -0.55 8.60 7.93 1xg5A1 GLU 215 HA -0.00 0.11 0.55 -0.75 4.29 4.19 1xg5A1 LYS 216 H -0.13 0.30 -0.10 -0.55 8.42 7.93 1xg5A1 LYS 216 HA -0.22 0.08 0.50 -0.75 4.32 3.93 1xg5A1 ALA 217 H -0.23 0.27 -0.24 -0.55 8.40 7.65 1xg5A1 ALA 217 HA -0.37 0.01 0.37 -0.75 4.34 3.60 1xg5A1 ALA 217 HB3 -0.59 0.04 -0.10 -0.04 1.41 0.72 1xg5A1 ALA 218 H -0.20 0.53 -0.10 -0.55 8.40 8.08 1xg5A1 ALA 218 HA -0.03 0.03 0.47 -0.75 4.34 4.05 1xg5A1 ALA 218 HB3 0.09 0.03 0.11 -0.04 1.41 1.60 1xg5A1 ALA 219 H -0.15 0.41 -0.26 -0.55 8.40 7.86 1xg5A1 ALA 219 HA -0.05 0.00 0.47 -0.75 4.34 4.00 1xg5A1 ALA 219 HB3 -0.11 0.04 0.09 -0.04 1.41 1.38 1xg5A1 THR 220 H -0.29 0.34 -0.30 -0.55 8.28 7.48 1xg5A1 THR 220 HA -0.16 0.01 0.36 -0.75 4.39 3.84 1xg5A1 THR 220 HB -0.99 0.13 0.07 -0.04 4.32 3.48 1xg5A1 THR 220 HG23 -0.22 -0.04 -0.02 -0.04 1.22 0.90 1xg5A1 TYR 221 H -0.13 0.17 -0.50 -0.55 8.29 7.27 1xg5A1 TYR 221 HA 0.01 0.19 0.77 -0.75 4.56 4.77 1xg5A1 TYR 221 HB2 0.05 0.02 0.05 -0.04 3.06 3.14 1xg5A1 TYR 221 HB3 0.05 0.00 0.02 -0.04 2.98 3.02 1xg5A1 TYR 221 HD2 0.08 0.11 -0.15 -0.04 7.15 7.14 1xg5A1 TYR 221 HE2 0.08 -0.02 -0.07 -0.04 6.85 6.81 1xg5A1 GLU 222 H 0.06 0.58 0.10 -0.55 8.60 8.80 1xg5A1 GLU 222 HA 0.07 0.18 0.68 -0.75 4.29 4.47 1xg5A1 CYS 226 HA 0.04 -0.10 0.25 -0.75 4.58 4.01 1xg5A1 CYS 226 HB2 0.02 -0.02 -0.02 -0.04 2.97 2.91 1xg5A1 CYS 226 HB3 0.05 -0.08 -0.11 -0.04 2.97 2.79 1xg5A1 LEU 227 H 0.01 0.46 0.22 -0.55 8.37 8.52 1xg5A1 LEU 227 HA -0.01 0.08 0.63 -0.75 4.35 4.29 1xg5A1 LEU 227 HB2 -0.01 0.02 0.03 -0.04 1.64 1.64 1xg5A1 LEU 227 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.56 1xg5A1 LEU 227 HG 0.01 0.02 -0.09 -0.04 1.64 1.54 1xg5A1 LEU 227 HD13 -0.00 -0.00 -0.29 -0.04 0.93 0.59 1xg5A1 LEU 227 HD23 -0.00 0.03 -0.23 -0.04 0.89 0.65 1xg5A1 LYS 228 H -0.02 0.13 0.21 -0.55 8.42 8.19 1xg5A1 LYS 228 HA -0.05 0.25 0.83 -0.75 4.32 4.61 1xg5A1 LYS 228 HB2 -0.02 -0.09 0.11 -0.04 1.87 1.83 1xg5A1 LYS 228 HB3 -0.02 -0.02 0.11 -0.04 1.79 1.81 1xg5A1 PRO 229 HA -0.01 0.04 0.33 -0.51 4.44 4.28 1xg5A1 PRO 229 HB2 -0.01 0.09 -0.07 -0.04 2.28 2.25 1xg5A1 PRO 229 HB3 -0.01 -0.06 -0.34 -0.04 2.02 1.58 1xg5A1 PRO 229 HG2 -0.02 0.09 0.06 -0.04 2.03 2.12 1xg5A1 PRO 229 HG3 -0.02 -0.02 -0.01 -0.04 2.03 1.93 1xg5A1 PRO 229 HD2 -0.03 0.13 0.22 -0.04 3.68 3.96 1xg5A1 PRO 229 HD3 -0.05 0.34 0.24 -0.04 3.65 4.14 1xg5A1 GLU 230 H -0.01 0.18 -0.22 -0.55 8.60 7.99 1xg5A1 GLU 230 HA -0.01 0.09 0.39 -0.75 4.29 4.01 1xg5A1 GLU 230 HB2 -0.01 -0.02 -0.01 -0.04 2.09 2.01 1xg5A1 GLU 230 HB3 -0.01 0.10 -0.04 -0.04 1.99 1.99 1xg5A1 GLU 230 HG2 -0.00 0.10 -0.01 -0.04 2.34 2.39 1xg5A1 GLU 230 HG3 -0.01 0.05 0.01 -0.04 2.34 2.35 1xg5A1 ASP 231 H -0.01 0.25 -0.37 -0.55 8.40 7.72 1xg5A1 ASP 231 HA -0.01 0.12 0.47 -0.75 4.63 4.45 1xg5A1 ASP 231 HB2 -0.01 0.12 0.12 -0.04 2.71 2.90 1xg5A1 ASP 231 HB3 -0.01 0.04 -0.00 -0.04 2.70 2.68 1xg5A1 VAL 232 H -0.01 0.26 -0.16 -0.55 8.24 7.78 1xg5A1 VAL 232 HA -0.01 0.09 0.48 -0.75 4.13 3.94 1xg5A1 VAL 232 HB -0.01 0.06 0.11 -0.04 2.12 2.24 1xg5A1 VAL 232 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.84 1xg5A1 VAL 232 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.85 1xg5A1 ALA 233 H -0.02 0.42 -0.15 -0.55 8.40 8.11 1xg5A1 ALA 233 HA -0.03 0.02 0.35 -0.75 4.34 3.93 1xg5A1 ALA 233 HB3 -0.03 0.02 -0.11 -0.04 1.41 1.25 1xg5A1 GLU 234 H -0.01 0.40 -0.36 -0.55 8.60 8.08 1xg5A1 GLU 234 HA -0.00 0.06 0.33 -0.75 4.29 3.92 1xg5A1 GLU 234 HB2 -0.01 0.09 0.11 -0.04 2.09 2.25 1xg5A1 GLU 234 HB3 -0.00 -0.01 -0.03 -0.04 1.99 1.91 1xg5A1 GLU 234 HG2 -0.01 0.15 0.04 -0.04 2.34 2.48 1xg5A1 GLU 234 HG3 -0.01 -0.05 -0.02 -0.04 2.34 2.22 1xg5A1 ALA 235 H 0.00 0.30 -0.30 -0.55 8.40 7.86 1xg5A1 ALA 235 HA 0.09 0.05 0.50 -0.75 4.34 4.22 1xg5A1 ALA 235 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 1xg5A1 VAL 236 H -0.02 0.46 -0.22 -0.55 8.24 7.91 1xg5A1 VAL 236 HA -0.09 0.01 0.33 -0.75 4.13 3.63 1xg5A1 VAL 236 HB -0.06 0.15 0.13 -0.04 2.12 2.29 1xg5A1 VAL 236 HG13 -0.15 -0.00 -0.18 -0.04 0.97 0.60 1xg5A1 VAL 236 HG23 -0.06 -0.00 -0.08 -0.04 0.95 0.76 1xg5A1 ILE 237 H -0.03 0.49 -0.18 -0.55 8.25 7.98 1xg5A1 ILE 237 HA -0.07 0.05 0.32 -0.75 4.18 3.72 1xg5A1 ILE 237 HB 0.01 0.04 0.09 -0.04 1.89 1.99 1xg5A1 ILE 237 HG12 -0.04 0.16 -0.03 -0.04 1.49 1.54 1xg5A1 ILE 237 HG13 -0.04 -0.02 -0.08 -0.04 1.21 1.03 1xg5A1 ILE 237 HG23 0.01 0.00 -0.14 -0.04 0.93 0.76 1xg5A1 ILE 237 HD13 -0.08 -0.02 -0.20 -0.04 0.88 0.54 1xg5A1 TYR 238 H 0.12 0.48 -0.19 -0.55 8.29 8.15 1xg5A1 TYR 238 HA -0.00 0.04 0.34 -0.75 4.56 4.18 1xg5A1 TYR 238 HB2 -0.01 -0.04 0.08 -0.04 3.06 3.05 1xg5A1 TYR 238 HB3 -0.02 0.05 0.16 -0.04 2.98 3.14 1xg5A1 TYR 238 HD2 -0.00 0.01 -0.04 -0.04 7.15 7.07 1xg5A1 TYR 238 HE2 0.00 -0.03 -0.07 -0.04 6.85 6.71 1xg5A1 VAL 239 H -0.04 0.55 -0.22 -0.55 8.24 7.98 1xg5A1 VAL 239 HA -0.37 -0.04 0.27 -0.75 4.13 3.23 1xg5A1 VAL 239 HB -0.17 0.07 0.08 -0.04 2.12 2.06 1xg5A1 VAL 239 HG13 -0.20 -0.02 -0.21 -0.04 0.97 0.50 1xg5A1 VAL 239 HG23 -0.00 0.00 -0.08 -0.04 0.95 0.83 1xg5A1 LEU 240 H -0.18 0.55 -0.13 -0.55 8.37 8.06 1xg5A1 LEU 240 HA -0.06 0.05 0.35 -0.75 4.35 3.94 1xg5A1 LEU 240 HB2 -0.21 0.02 0.03 -0.04 1.64 1.44 1xg5A1 LEU 240 HB3 -0.55 -0.00 -0.04 -0.04 1.64 1.00 1xg5A1 LEU 240 HG -0.40 0.03 -0.03 -0.04 1.64 1.21 1xg5A1 LEU 240 HD13 -0.45 -0.04 -0.14 -0.04 0.93 0.26 1xg5A1 LEU 240 HD23 -0.81 -0.01 -0.09 -0.04 0.89 -0.06 1xg5A1 SER 241 H -0.03 0.45 -0.38 -0.55 8.46 7.95 1xg5A1 SER 241 HA 0.17 0.07 0.12 -0.75 4.49 4.09 1xg5A1 SER 241 HB2 0.07 0.00 0.07 -0.04 3.95 4.05 1xg5A1 SER 241 HB3 0.05 0.00 -0.01 -0.04 3.93 3.93 1xg5A1 THR 242 H -0.09 0.33 -0.50 -0.55 8.28 7.47 1xg5A1 THR 242 HA -0.07 -0.06 0.35 -0.75 4.39 3.85 1xg5A1 THR 242 HB -0.14 -0.09 0.04 -0.04 4.32 4.09 1xg5A1 THR 242 HG23 -0.46 0.00 -0.02 -0.04 1.22 0.70 1xg5A1 PRO 243 HA -0.03 0.05 0.58 -0.51 4.44 4.53 1xg5A1 PRO 243 HB2 -0.38 -0.06 0.02 -0.04 2.28 1.82 1xg5A1 PRO 243 HB3 0.06 -0.03 0.10 -0.04 2.02 2.11 1xg5A1 PRO 243 HG2 0.03 -0.02 0.08 -0.04 2.03 2.08 1xg5A1 PRO 243 HG3 0.02 0.05 0.12 -0.04 2.03 2.18 1xg5A1 PRO 243 HD2 -0.07 0.01 0.21 -0.04 3.68 3.79 1xg5A1 PRO 243 HD3 -0.01 0.24 0.22 -0.04 3.65 4.05 1xg5A1 ALA 244 H -0.03 0.07 0.19 -0.55 8.40 8.08 1xg5A1 ALA 244 HA -0.01 0.25 0.31 -0.75 4.34 4.14 1xg5A1 ALA 244 HB3 -0.05 -0.00 0.13 -0.04 1.41 1.45 1xg5A1 HIS 245 H -0.00 -0.04 -0.34 -0.55 8.41 7.48 1xg5A1 HIS 245 HA -0.07 0.15 0.37 -0.75 4.63 4.32 1xg5A1 HIS 245 HB2 -0.05 -0.01 0.11 -0.04 3.26 3.27 1xg5A1 HIS 245 HB3 -0.07 -0.04 0.04 -0.04 3.20 3.09 1xg5A1 HIS 245 HD2 -0.01 -0.02 -0.16 -0.04 6.97 6.74 1xg5A1 HIS 245 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 1xg5A1 ILE 246 H -0.29 0.63 -0.42 -0.55 8.25 7.62 1xg5A1 ILE 246 HA -0.11 0.06 0.80 -0.75 4.18 4.17 1xg5A1 ILE 246 HB -0.19 0.20 0.01 -0.04 1.89 1.87 1xg5A1 ILE 246 HG12 -0.22 -0.02 -0.09 -0.04 1.49 1.11 1xg5A1 ILE 246 HG13 -0.88 -0.10 -0.18 -0.04 1.21 0.01 1xg5A1 ILE 246 HG23 -0.06 -0.05 -0.24 -0.04 0.93 0.55 1xg5A1 ILE 246 HD13 -0.12 -0.01 -0.01 -0.04 0.88 0.71 1xg5A1 GLN 247 H -0.02 0.15 0.03 -0.55 8.47 8.08 1xg5A1 GLN 247 HA -0.03 0.27 0.89 -0.75 4.36 4.73 1xg5A1 GLN 247 HB2 -0.02 0.11 -0.07 -0.04 2.15 2.13 1xg5A1 GLN 247 HB3 -0.00 -0.09 0.14 -0.04 2.02 2.03 1xg5A1 GLN 247 HG2 -0.00 -0.02 -0.22 -0.04 2.40 2.12 1xg5A1 GLN 247 HG3 -0.05 0.02 -0.00 -0.04 2.39 2.32 1xg5A1 GLN 247 HE21 -0.00 0.02 0.02 -0.04 6.97 6.96 1xg5A1 GLN 247 HE22 0.00 -0.07 0.01 -0.04 7.69 7.60 1xg5A1 ILE 248 H 0.02 0.28 -0.06 -0.55 8.25 7.93 1xg5A1 ILE 248 HA 0.03 0.01 0.60 -0.75 4.18 4.05 1xg5A1 ILE 248 HB 0.03 0.04 0.03 -0.04 1.89 1.95 1xg5A1 ILE 248 HG12 -0.09 0.14 -0.04 -0.04 1.49 1.47 1xg5A1 ILE 248 HG13 -0.13 -0.01 -0.07 -0.04 1.21 0.96 1xg5A1 ILE 248 HG23 0.07 -0.02 -0.26 -0.04 0.93 0.67 1xg5A1 ILE 248 HD13 0.05 -0.01 -0.07 -0.04 0.88 0.80 1xg5A1 GLY 249 H 0.02 0.09 0.22 -0.55 8.43 8.22 1xg5A1 GLY 249 HA2 0.02 0.28 0.71 -0.51 4.01 4.51 1xg5A1 GLY 249 HA3 0.01 -0.01 0.36 -0.51 4.01 3.87 1xg5A1 ASP 250 H 0.02 0.19 0.13 -0.55 8.40 8.18 1xg5A1 ASP 250 HA 0.02 0.34 0.68 -0.75 4.63 4.92 1xg5A1 ASP 250 HB2 0.01 0.06 -0.31 -0.04 2.71 2.43 1xg5A1 ASP 250 HB3 -0.04 -0.03 -0.08 -0.04 2.70 2.50 1xg5A1 ILE 251 H 0.02 0.39 0.18 -0.55 8.25 8.29 1xg5A1 ILE 251 HA 0.01 0.19 0.77 -0.75 4.18 4.39 1xg5A1 ILE 251 HB 0.03 -0.09 0.15 -0.04 1.89 1.94 1xg5A1 ILE 251 HG12 0.10 0.08 -0.01 -0.04 1.49 1.62 1xg5A1 ILE 251 HG13 0.08 -0.02 -0.29 -0.04 1.21 0.93 1xg5A1 ILE 251 HG23 0.01 0.00 -0.19 -0.04 0.93 0.71 1xg5A1 ILE 251 HD13 0.21 0.01 -0.06 -0.04 0.88 0.99 1xg5A1 GLN 252 H -0.04 0.23 0.02 -0.55 8.47 8.13 1xg5A1 GLN 252 HA -0.02 0.22 0.82 -0.75 4.36 4.62 1xg5A1 GLN 252 HB2 -0.08 0.01 0.08 -0.04 2.15 2.13 1xg5A1 GLN 252 HB3 -0.07 0.01 -0.03 -0.04 2.02 1.89 1xg5A1 GLN 252 HG2 -0.21 0.02 -0.08 -0.04 2.40 2.09 1xg5A1 GLN 252 HG3 -0.16 -0.09 -0.23 -0.04 2.39 1.87 1xg5A1 GLN 252 HE21 -0.53 0.04 -0.05 -0.04 6.97 6.39 1xg5A1 GLN 252 HE22 -0.61 -0.02 -0.11 -0.04 7.69 6.90 1xg5A1 MET 253 H -0.00 0.58 0.21 -0.55 8.47 8.71 1xg5A1 MET 253 HA -0.01 0.20 0.89 -0.75 4.52 4.85 1xg5A1 MET 253 HB2 -0.01 0.04 -0.06 -0.04 2.15 2.07 1xg5A1 MET 253 HB3 -0.01 0.07 -0.32 -0.04 2.03 1.74 1xg5A1 MET 253 HG2 0.00 0.01 -0.22 -0.04 2.63 2.38 1xg5A1 MET 253 HG3 -0.00 -0.09 -0.16 -0.04 2.56 2.27 1xg5A1 MET 253 HE3 -0.01 0.04 -0.22 -0.04 2.10 1.87 1xg5A1 ARG 254 H -0.01 0.32 0.16 -0.55 8.46 8.38 1xg5A1 ARG 254 HA 0.01 -0.01 0.88 -0.75 4.34 4.46 1xg5A1 ARG 254 HB2 0.00 0.05 -0.05 -0.04 1.90 1.86 1xg5A1 ARG 254 HB3 0.01 0.08 0.11 -0.04 1.80 1.96 1xg5A1 ARG 254 HG2 0.02 -0.07 0.00 -0.04 1.67 1.57 1xg5A1 ARG 254 HG3 0.00 -0.05 -0.44 -0.04 1.67 1.15 1xg5A1 ARG 254 HD2 0.00 0.02 -0.09 -0.04 3.22 3.11 1xg5A1 ARG 254 HD3 0.01 0.07 -0.04 -0.04 3.22 3.22 1xg5A1 PRO 255 HA 0.00 0.07 0.55 -0.51 4.44 4.55 1xg5A1 PRO 255 HB2 0.02 0.11 -0.08 -0.04 2.28 2.28 1xg5A1 PRO 255 HB3 0.02 0.16 -0.00 -0.04 2.02 2.16 1xg5A1 PRO 255 HG2 0.03 0.04 0.11 -0.04 2.03 2.17 1xg5A1 PRO 255 HG3 0.03 0.03 0.16 -0.04 2.03 2.20 1xg5A1 PRO 255 HD2 0.02 0.04 0.25 -0.04 3.68 3.95 1xg5A1 PRO 255 HD3 0.01 0.04 0.18 -0.04 3.65 3.84 1xg5A1 THR 256 H 0.00 0.12 0.15 -0.55 8.28 8.00 1xg5A1 THR 256 HA -0.00 0.02 0.47 -0.75 4.39 4.13 1xg5A1 THR 256 HB 0.00 0.03 0.12 -0.04 4.32 4.42 1xg5A1 THR 256 HG23 -0.00 0.01 -0.04 -0.04 1.22 1.14 1xg5A1 GLY 257 H 0.00 0.12 0.16 -0.55 8.43 8.17 1xg5A1 GLY 257 HA2 0.00 -0.01 0.32 -0.51 4.01 3.82 1xg5A1 GLY 257 HA3 0.01 0.09 0.43 -0.51 4.01 4.03 1xg5A1 SER 258 H 0.01 0.35 -0.43 -0.55 8.46 7.84 1xg5A1 SER 258 HA 0.01 0.19 0.39 -0.75 4.49 4.33 1xg5A1 SER 258 HB2 0.02 -0.06 0.05 -0.04 3.95 3.92 1xg5A1 SER 258 HB3 0.02 0.06 -0.06 -0.04 3.93 3.90