============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 26 1.000 18.269 -4.445 16.016 -99.200 -91.000 PHE 53 1.000 19.280 10.024 12.679 -99.200 -91.000 TYR 76 0.840 13.214 0.314 16.538 -99.200 -91.000 TRP 103 1.040 21.240 -7.237 10.985 -99.200 -91.000 TRP6 103 1.020 20.995 -9.034 12.506 -99.200 -91.000 PHE 126 1.000 14.907 -1.068 2.196 -99.200 -91.000 PHE 127 1.000 11.751 2.186 4.165 -99.200 -91.000 TRP 141 1.040 1.500 11.825 3.398 -99.200 -91.000 TRP6 141 1.020 2.266 10.565 5.246 -99.200 -91.000 TYR 142 0.840 6.661 9.186 -2.785 -99.200 -91.000 TRP 144 1.040 8.890 -0.890 1.208 -99.200 -91.000 TRP6 144 1.020 9.048 -2.115 3.225 -99.200 -91.000 HIS 145 0.900 7.090 -4.426 0.932 -99.200 -91.000 PHE 150 1.000 5.552 13.645 4.819 -99.200 -91.000 PHE 153 1.000 15.286 18.696 1.969 -99.200 -91.000 HIS 154 0.900 20.858 12.372 7.582 -99.200 -91.000 TYR 157 0.840 20.071 19.497 1.957 -99.200 -91.000 HIS 171 0.900 9.339 27.870 5.688 -99.200 -91.000 TRP 174 1.040 7.637 24.511 11.823 -99.200 -91.000 TRP6 174 1.020 7.236 23.112 13.689 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ui0A1 THR 2 HA 0.04 0.09 0.20 -0.75 4.39 3.97 1ui0A1 THR 2 HB 0.03 -0.05 0.11 -0.04 4.32 4.37 1ui0A1 THR 2 HG23 0.03 0.04 0.05 -0.04 1.22 1.30 1ui0A1 LEU 3 H 0.06 0.21 0.12 -0.55 8.37 8.21 1ui0A1 LEU 3 HA 0.14 0.13 0.43 -0.75 4.35 4.29 1ui0A1 LEU 3 HB2 0.06 0.12 0.10 -0.04 1.64 1.89 1ui0A1 LEU 3 HB3 0.08 -0.03 0.09 -0.04 1.64 1.74 1ui0A1 LEU 3 HG 0.26 -0.06 -0.12 -0.04 1.64 1.68 1ui0A1 LEU 3 HD13 0.17 0.01 0.01 -0.04 0.93 1.07 1ui0A1 LEU 3 HD23 0.01 0.04 -0.06 -0.04 0.89 0.84 1ui0A1 GLU 4 H 0.04 0.10 -0.11 -0.55 8.60 8.08 1ui0A1 GLU 4 HA -0.01 0.12 0.42 -0.75 4.29 4.06 1ui0A1 GLU 4 HB2 0.01 -0.01 0.07 -0.04 2.09 2.12 1ui0A1 GLU 4 HB3 -0.01 0.03 -0.02 -0.04 1.99 1.96 1ui0A1 GLU 4 HG2 0.04 -0.01 0.03 -0.04 2.34 2.35 1ui0A1 GLU 4 HG3 0.02 0.03 0.02 -0.04 2.34 2.37 1ui0A1 LEU 5 H 0.01 0.16 -0.31 -0.55 8.37 7.68 1ui0A1 LEU 5 HA -0.02 0.05 0.47 -0.75 4.35 4.09 1ui0A1 LEU 5 HB2 0.01 -0.04 0.07 -0.04 1.64 1.64 1ui0A1 LEU 5 HB3 0.03 0.25 0.10 -0.04 1.64 1.98 1ui0A1 LEU 5 HG 0.04 0.00 -0.20 -0.04 1.64 1.45 1ui0A1 LEU 5 HD13 0.01 -0.02 0.04 -0.04 0.93 0.91 1ui0A1 LEU 5 HD23 0.03 0.01 -0.01 -0.04 0.89 0.88 1ui0A1 LEU 6 H 0.03 0.54 -0.14 -0.55 8.37 8.25 1ui0A1 LEU 6 HA 0.18 0.01 0.38 -0.75 4.35 4.16 1ui0A1 LEU 6 HB2 0.18 0.15 0.13 -0.04 1.64 2.06 1ui0A1 LEU 6 HB3 0.20 0.10 0.12 -0.04 1.64 2.02 1ui0A1 LEU 6 HG 0.70 -0.07 -0.05 -0.04 1.64 2.18 1ui0A1 LEU 6 HD13 0.39 0.02 0.05 -0.04 0.93 1.34 1ui0A1 LEU 6 HD23 0.46 0.02 -0.07 -0.04 0.89 1.26 1ui0A1 GLN 7 H -0.32 0.55 -0.21 -0.55 8.47 7.94 1ui0A1 GLN 7 HA -2.18 -0.01 0.36 -0.75 4.36 1.78 1ui0A1 GLN 7 HB2 -0.47 0.06 0.09 -0.04 2.15 1.79 1ui0A1 GLN 7 HB3 -0.27 0.09 0.14 -0.04 2.02 1.93 1ui0A1 GLN 7 HG2 -0.28 -0.01 -0.20 -0.04 2.40 1.87 1ui0A1 GLN 7 HG3 -0.37 -0.06 0.04 -0.04 2.39 1.96 1ui0A1 GLN 7 HE21 0.14 -0.03 0.02 -0.04 6.97 7.05 1ui0A1 GLN 7 HE22 0.30 0.02 -0.03 -0.04 7.69 7.94 1ui0A1 ALA 8 H -0.22 0.44 -0.22 -0.55 8.40 7.85 1ui0A1 ALA 8 HA -0.16 0.02 0.48 -0.75 4.34 3.92 1ui0A1 ALA 8 HB3 -0.07 0.02 0.13 -0.04 1.41 1.44 1ui0A1 GLN 9 H -0.11 0.63 -0.10 -0.55 8.47 8.35 1ui0A1 GLN 9 HA 0.01 0.01 0.43 -0.75 4.36 4.06 1ui0A1 GLN 9 HB2 0.22 0.14 0.15 -0.04 2.15 2.63 1ui0A1 GLN 9 HB3 0.33 -0.08 0.00 -0.04 2.02 2.23 1ui0A1 GLN 9 HG2 0.09 -0.07 0.01 -0.04 2.40 2.39 1ui0A1 GLN 9 HG3 0.04 0.14 0.05 -0.04 2.39 2.58 1ui0A1 GLN 9 HE21 0.07 -0.01 -0.04 -0.04 6.97 6.96 1ui0A1 GLN 9 HE22 0.06 -0.04 -0.03 -0.04 7.69 7.65 1ui0A1 ALA 10 H -0.57 0.56 -0.19 -0.55 8.40 7.66 1ui0A1 ALA 10 HA -1.06 -0.05 0.35 -0.75 4.34 2.83 1ui0A1 ALA 10 HB3 -1.17 0.03 0.08 -0.04 1.41 0.31 1ui0A1 GLN 11 H -0.26 0.39 -0.46 -0.55 8.47 7.59 1ui0A1 GLN 11 HA -0.13 -0.05 0.42 -0.75 4.36 3.84 1ui0A1 GLN 11 HB2 -0.09 0.13 0.08 -0.04 2.15 2.23 1ui0A1 GLN 11 HB3 -0.08 -0.07 0.13 -0.04 2.02 1.97 1ui0A1 GLN 11 HG2 -0.20 0.24 0.21 -0.04 2.40 2.61 1ui0A1 GLN 11 HG3 -0.10 -0.07 0.09 -0.04 2.39 2.27 1ui0A1 GLN 11 HE21 -0.10 -0.10 -0.00 -0.04 6.97 6.73 1ui0A1 GLN 11 HE22 -0.28 0.44 0.08 -0.04 7.69 7.89 1ui0A1 ASN 12 H -0.06 0.46 -0.41 -0.55 8.53 7.98 1ui0A1 ASN 12 HA -0.00 0.18 0.81 -0.75 4.76 4.99 1ui0A1 ASN 12 HB2 0.03 0.10 0.08 -0.04 2.88 3.06 1ui0A1 ASN 12 HB3 0.03 -0.08 0.15 -0.04 2.79 2.85 1ui0A1 ASN 12 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.90 1ui0A1 ASN 12 HD22 -0.00 0.05 0.03 -0.04 7.74 7.77 1ui0A1 CYS 13 H 0.00 0.44 -0.25 -0.55 8.50 8.15 1ui0A1 CYS 13 HA 0.22 0.00 0.43 -0.75 4.58 4.47 1ui0A1 CYS 13 HB2 0.38 0.07 0.14 -0.04 2.97 3.52 1ui0A1 CYS 13 HB3 0.13 0.06 0.12 -0.04 2.97 3.24 1ui0A1 THR 14 H 0.13 0.13 0.17 -0.55 8.28 8.15 1ui0A1 THR 14 HA 0.06 0.16 0.70 -0.75 4.39 4.56 1ui0A1 THR 14 HB 0.04 -0.04 0.15 -0.04 4.32 4.43 1ui0A1 THR 14 HG23 0.04 0.08 -0.19 -0.04 1.22 1.11 1ui0A1 ALA 15 H 0.14 0.10 0.01 -0.55 8.40 8.10 1ui0A1 ALA 15 HA 0.05 0.15 0.42 -0.75 4.34 4.20 1ui0A1 ALA 15 HB3 0.07 0.01 0.05 -0.04 1.41 1.51 1ui0A1 CYS 16 H 0.07 0.13 -0.18 -0.55 8.50 7.97 1ui0A1 CYS 16 HA 0.03 0.27 0.70 -0.75 4.58 4.83 1ui0A1 CYS 16 HB2 0.03 -0.06 0.15 -0.04 2.97 3.05 1ui0A1 CYS 16 HB3 0.04 0.11 -0.15 -0.04 2.97 2.93 1ui0A1 ARG 17 H 0.02 0.16 0.12 -0.55 8.46 8.21 1ui0A1 ARG 17 HA 0.02 0.17 0.37 -0.75 4.34 4.15 1ui0A1 ARG 17 HB2 0.01 0.06 0.12 -0.04 1.90 2.05 1ui0A1 ARG 17 HB3 0.01 0.05 0.13 -0.04 1.80 1.94 1ui0A1 ARG 17 HG2 0.01 -0.10 0.06 -0.04 1.67 1.60 1ui0A1 ARG 17 HG3 0.01 0.04 -0.22 -0.04 1.67 1.46 1ui0A1 ARG 17 HD2 0.00 -0.02 -0.00 -0.04 3.22 3.17 1ui0A1 ARG 17 HD3 0.00 0.05 0.00 -0.04 3.22 3.24 1ui0A1 LEU 18 H 0.02 0.02 -0.44 -0.55 8.37 7.43 1ui0A1 LEU 18 HA 0.01 0.10 0.36 -0.75 4.35 4.06 1ui0A1 LEU 18 HB2 0.02 -0.03 -0.07 -0.04 1.64 1.53 1ui0A1 LEU 18 HB3 0.01 0.12 -0.13 -0.04 1.64 1.60 1ui0A1 LEU 18 HG 0.01 -0.14 -0.01 -0.04 1.64 1.46 1ui0A1 LEU 18 HD13 0.01 0.05 -0.01 -0.04 0.93 0.93 1ui0A1 LEU 18 HD23 -0.00 0.02 -0.08 -0.04 0.89 0.79 1ui0A1 MET 19 H 0.03 0.36 -0.43 -0.55 8.47 7.87 1ui0A1 MET 19 HA 0.02 0.07 0.34 -0.75 4.52 4.19 1ui0A1 MET 19 HB2 0.03 0.14 0.09 -0.04 2.15 2.36 1ui0A1 MET 19 HB3 0.04 -0.11 0.04 -0.04 2.03 1.96 1ui0A1 MET 19 HG2 0.03 -0.02 0.00 -0.04 2.63 2.60 1ui0A1 MET 19 HG3 0.03 -0.02 0.01 -0.04 2.56 2.54 1ui0A1 MET 19 HE3 0.02 0.02 -0.05 -0.04 2.10 2.05 1ui0A1 GLU 20 H 0.01 0.31 -0.34 -0.55 8.60 8.04 1ui0A1 GLU 20 HA 0.01 0.10 0.37 -0.75 4.29 4.01 1ui0A1 GLU 20 HB2 0.01 0.05 0.13 -0.04 2.09 2.23 1ui0A1 GLU 20 HB3 0.00 -0.02 0.02 -0.04 1.99 1.95 1ui0A1 GLU 20 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 1ui0A1 GLU 20 HG3 0.01 -0.06 0.07 -0.04 2.34 2.32 1ui0A1 GLY 21 H 0.00 0.13 -0.18 -0.55 8.43 7.84 1ui0A1 GLY 21 HA2 -0.00 0.20 0.76 -0.51 4.01 4.46 1ui0A1 GLY 21 HA3 -0.00 -0.10 0.28 -0.51 4.01 3.68 1ui0A1 ARG 22 H -0.00 0.20 -0.35 -0.55 8.46 7.75 1ui0A1 ARG 22 HA -0.01 0.00 0.46 -0.75 4.34 4.04 1ui0A1 ARG 22 HB2 -0.02 -0.08 -0.03 -0.04 1.90 1.74 1ui0A1 ARG 22 HB3 -0.01 0.05 0.00 -0.04 1.80 1.81 1ui0A1 ARG 22 HG2 -0.00 0.23 -0.03 -0.04 1.67 1.83 1ui0A1 ARG 22 HG3 -0.01 0.07 -0.51 -0.04 1.67 1.18 1ui0A1 ARG 22 HD2 -0.02 -0.07 -0.42 -0.04 3.22 2.68 1ui0A1 ARG 22 HD3 -0.00 -0.12 -0.17 -0.04 3.22 2.88 1ui0A1 THR 23 H -0.02 -0.03 0.18 -0.55 8.28 7.87 1ui0A1 THR 23 HA -0.01 0.17 0.80 -0.75 4.39 4.59 1ui0A1 THR 23 HB -0.02 0.15 0.10 -0.04 4.32 4.52 1ui0A1 THR 23 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.13 1ui0A1 ARG 24 H -0.02 0.06 0.27 -0.55 8.46 8.22 1ui0A1 ARG 24 HA -0.03 0.19 0.87 -0.75 4.34 4.61 1ui0A1 ARG 24 HB2 -0.02 0.06 -0.04 -0.04 1.90 1.86 1ui0A1 ARG 24 HB3 -0.03 0.08 -0.01 -0.04 1.80 1.80 1ui0A1 ARG 24 HG2 -0.02 0.14 -0.13 -0.04 1.67 1.62 1ui0A1 ARG 24 HG3 -0.02 0.01 -0.24 -0.04 1.67 1.38 1ui0A1 ARG 24 HD2 -0.02 -0.04 -0.06 -0.04 3.22 3.06 1ui0A1 ARG 24 HD3 -0.02 0.01 -0.32 -0.04 3.22 2.85 1ui0A1 VAL 25 H -0.04 0.19 0.15 -0.55 8.24 8.00 1ui0A1 VAL 25 HA -0.04 0.04 0.50 -0.75 4.13 3.88 1ui0A1 VAL 25 HB -0.09 -0.01 0.09 -0.04 2.12 2.07 1ui0A1 VAL 25 HG13 -0.13 -0.03 -0.25 -0.04 0.97 0.53 1ui0A1 VAL 25 HG23 -0.06 0.05 0.03 -0.04 0.95 0.93 1ui0A1 VAL 26 H -0.04 0.68 0.20 -0.55 8.24 8.53 1ui0A1 VAL 26 HA -0.02 0.35 0.73 -0.75 4.13 4.44 1ui0A1 VAL 26 HB -0.06 0.01 0.08 -0.04 2.12 2.11 1ui0A1 VAL 26 HG13 -0.06 -0.04 -0.48 -0.04 0.97 0.35 1ui0A1 VAL 26 HG23 -0.05 -0.03 -0.35 -0.04 0.95 0.48 1ui0A1 PHE 27 H 0.10 0.29 -0.08 -0.55 8.34 8.10 1ui0A1 PHE 27 HA -0.14 -0.00 0.41 -0.75 4.62 4.13 1ui0A1 PHE 27 HB2 -0.20 0.00 0.05 -0.04 3.15 2.96 1ui0A1 PHE 27 HB3 -0.08 0.08 0.14 -0.04 3.06 3.16 1ui0A1 PHE 27 HD2 -0.20 0.04 -0.08 -0.04 7.28 7.00 1ui0A1 PHE 27 HE2 0.08 0.00 -0.11 -0.04 7.38 7.31 1ui0A1 PHE 27 HZ 0.12 -0.00 -0.12 -0.04 7.32 7.27 1ui0A1 GLY 28 H 0.08 0.17 0.04 -0.55 8.43 8.17 1ui0A1 GLY 28 HA2 -0.16 0.03 0.42 -0.51 4.01 3.79 1ui0A1 GLY 28 HA3 -0.21 0.15 0.71 -0.51 4.01 4.15 1ui0A1 GLU 29 H -0.55 0.59 0.37 -0.55 8.60 8.45 1ui0A1 GLU 29 HA -0.09 0.14 0.68 -0.75 4.29 4.25 1ui0A1 GLU 29 HB2 -0.04 -0.03 0.12 -0.04 2.09 2.10 1ui0A1 GLU 29 HB3 -0.05 0.06 -0.18 -0.04 1.99 1.79 1ui0A1 GLU 29 HG2 -0.10 -0.05 -0.01 -0.04 2.34 2.14 1ui0A1 GLU 29 HG3 -0.10 0.04 -0.21 -0.04 2.34 2.03 1ui0A1 GLY 30 H 0.01 0.15 0.19 -0.55 8.43 8.23 1ui0A1 GLY 30 HA2 0.01 -0.01 0.38 -0.51 4.01 3.88 1ui0A1 GLY 30 HA3 -0.03 0.42 1.15 -0.51 4.01 5.03 1ui0A1 ASN 31 H 0.10 0.44 -0.04 -0.55 8.53 8.48 1ui0A1 ASN 31 HA 0.10 0.03 0.43 -0.75 4.76 4.57 1ui0A1 ASN 31 HB2 0.07 0.14 0.15 -0.04 2.88 3.19 1ui0A1 ASN 31 HB3 0.10 0.03 -0.14 -0.04 2.79 2.73 1ui0A1 ASN 31 HD21 0.04 0.02 -0.12 -0.04 7.03 6.92 1ui0A1 ASN 31 HD22 0.05 0.25 0.10 -0.04 7.74 8.09 1ui0A1 PRO 32 HA 0.02 0.09 0.40 -0.51 4.44 4.44 1ui0A1 PRO 32 HB2 0.04 0.03 0.04 -0.04 2.28 2.35 1ui0A1 PRO 32 HB3 0.08 -0.03 0.11 -0.04 2.02 2.13 1ui0A1 PRO 32 HG2 0.05 0.05 0.01 -0.04 2.03 2.09 1ui0A1 PRO 32 HG3 0.06 -0.02 0.07 -0.04 2.03 2.09 1ui0A1 PRO 32 HD2 0.07 0.04 0.23 -0.04 3.68 3.98 1ui0A1 PRO 32 HD3 0.11 0.23 0.26 -0.04 3.65 4.20 1ui0A1 ASP 33 H 0.05 -0.02 -0.54 -0.55 8.40 7.34 1ui0A1 ASP 33 HA 0.02 0.44 0.78 -0.75 4.63 5.11 1ui0A1 ASP 33 HB2 0.03 -0.06 -0.09 -0.04 2.71 2.55 1ui0A1 ASP 33 HB3 0.03 -0.10 0.03 -0.04 2.70 2.62 1ui0A1 ALA 34 H 0.05 0.31 -0.29 -0.55 8.40 7.93 1ui0A1 ALA 34 HA 0.05 0.02 0.42 -0.75 4.34 4.08 1ui0A1 ALA 34 HB3 0.10 -0.01 0.04 -0.04 1.41 1.51 1ui0A1 LYS 35 H 0.04 0.11 0.26 -0.55 8.42 8.28 1ui0A1 LYS 35 HA 0.03 0.21 0.76 -0.75 4.32 4.56 1ui0A1 LYS 35 HB2 0.02 -0.04 0.16 -0.04 1.87 1.97 1ui0A1 LYS 35 HB3 0.02 0.01 0.14 -0.04 1.79 1.92 1ui0A1 LYS 35 HG2 0.02 0.06 0.07 -0.04 1.46 1.57 1ui0A1 LYS 35 HG3 0.02 0.02 0.09 -0.04 1.46 1.55 1ui0A1 LYS 35 HD2 0.01 -0.05 0.04 -0.04 1.69 1.65 1ui0A1 LYS 35 HD3 0.01 -0.03 0.05 -0.04 1.68 1.67 1ui0A1 LYS 35 HE2 -0.00 0.08 -0.01 -0.04 2.99 3.02 1ui0A1 LYS 35 HE3 0.00 -0.02 0.04 -0.04 2.99 2.97 1ui0A1 LEU 36 H 0.04 0.07 0.09 -0.55 8.37 8.03 1ui0A1 LEU 36 HA 0.04 0.35 1.00 -0.75 4.35 4.99 1ui0A1 LEU 36 HB2 0.03 0.04 -0.06 -0.04 1.64 1.62 1ui0A1 LEU 36 HB3 0.03 -0.05 0.09 -0.04 1.64 1.67 1ui0A1 LEU 36 HG 0.02 -0.06 -0.42 -0.04 1.64 1.14 1ui0A1 LEU 36 HD13 0.03 0.04 -0.17 -0.04 0.93 0.78 1ui0A1 LEU 36 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 1ui0A1 MET 37 H 0.03 0.73 0.34 -0.55 8.47 9.01 1ui0A1 MET 37 HA 0.10 0.23 1.06 -0.75 4.52 5.15 1ui0A1 MET 37 HB2 0.07 0.06 -0.11 -0.04 2.15 2.13 1ui0A1 MET 37 HB3 0.01 -0.02 0.06 -0.04 2.03 2.03 1ui0A1 MET 37 HG2 0.07 -0.06 -0.43 -0.04 2.63 2.17 1ui0A1 MET 37 HG3 0.24 0.04 -0.13 -0.04 2.56 2.66 1ui0A1 MET 37 HE3 -0.03 0.01 -0.24 -0.04 2.10 1.80 1ui0A1 ILE 38 H 0.04 0.77 0.36 -0.55 8.25 8.87 1ui0A1 ILE 38 HA -0.03 0.22 0.97 -0.75 4.18 4.58 1ui0A1 ILE 38 HB -0.04 -0.02 0.14 -0.04 1.89 1.93 1ui0A1 ILE 38 HG12 -0.05 0.04 -0.08 -0.04 1.49 1.36 1ui0A1 ILE 38 HG13 -0.02 0.00 -0.28 -0.04 1.21 0.87 1ui0A1 ILE 38 HG23 -0.13 -0.02 -0.12 -0.04 0.93 0.62 1ui0A1 ILE 38 HD13 -0.08 -0.01 -0.10 -0.04 0.88 0.65 1ui0A1 VAL 39 H -0.00 0.61 0.23 -0.55 8.24 8.52 1ui0A1 VAL 39 HA 0.08 0.30 0.95 -0.75 4.13 4.71 1ui0A1 VAL 39 HB 0.16 -0.06 0.02 -0.04 2.12 2.20 1ui0A1 VAL 39 HG13 0.07 0.02 -0.28 -0.04 0.97 0.74 1ui0A1 VAL 39 HG23 0.09 0.02 -0.37 -0.04 0.95 0.65 1ui0A1 GLY 40 H 0.17 0.67 0.38 -0.55 8.43 9.10 1ui0A1 GLY 40 HA2 0.20 0.19 0.87 -0.51 4.01 4.76 1ui0A1 GLY 40 HA3 0.31 -0.06 0.42 -0.51 4.01 4.17 1ui0A1 GLU 41 H 0.23 0.07 0.23 -0.55 8.60 8.58 1ui0A1 GLU 41 HA 0.03 0.11 0.71 -0.75 4.29 4.39 1ui0A1 GLU 41 HB2 0.09 -0.05 0.18 -0.04 2.09 2.27 1ui0A1 GLU 41 HB3 0.04 -0.02 0.25 -0.04 1.99 2.22 1ui0A1 GLU 41 HG2 -0.02 0.11 -0.16 -0.04 2.34 2.23 1ui0A1 GLU 41 HG3 -0.00 -0.05 0.07 -0.04 2.34 2.32 1ui0A1 GLY 42 H -0.02 0.19 0.20 -0.55 8.43 8.25 1ui0A1 GLY 42 HA2 -0.06 0.28 0.41 -0.51 4.01 4.13 1ui0A1 GLY 42 HA3 -0.05 0.12 0.28 -0.51 4.01 3.85 1ui0A1 PRO 43 HA -0.16 -0.11 0.44 -0.51 4.44 4.11 1ui0A1 PRO 43 HB2 -0.06 -0.01 -0.08 -0.04 2.28 2.09 1ui0A1 PRO 43 HB3 -0.08 -0.01 -0.06 -0.04 2.02 1.82 1ui0A1 PRO 43 HG2 -0.05 0.19 -0.42 -0.04 2.03 1.71 1ui0A1 PRO 43 HG3 -0.08 0.11 -0.13 -0.04 2.03 1.89 1ui0A1 PRO 43 HD2 -0.05 0.14 -0.49 -0.04 3.68 3.25 1ui0A1 PRO 43 HD3 -0.06 0.39 -0.13 -0.04 3.65 3.81 1ui0A1 GLY 44 H -0.11 -0.07 0.18 -0.55 8.43 7.89 1ui0A1 GLY 44 HA2 -0.05 0.34 0.82 -0.51 4.01 4.61 1ui0A1 GLY 44 HA3 -0.05 -0.10 0.41 -0.51 4.01 3.77 1ui0A1 GLU 45 H -0.02 0.16 0.18 -0.55 8.60 8.37 1ui0A1 GLU 45 HA -0.02 0.20 0.36 -0.75 4.29 4.07 1ui0A1 GLU 45 HB2 -0.02 0.05 0.15 -0.04 2.09 2.24 1ui0A1 GLU 45 HB3 -0.01 -0.07 0.15 -0.04 1.99 2.02 1ui0A1 GLU 45 HG2 -0.01 0.02 -0.12 -0.04 2.34 2.19 1ui0A1 GLU 45 HG3 -0.01 0.07 0.05 -0.04 2.34 2.40 1ui0A1 GLU 46 H -0.02 -0.01 0.01 -0.55 8.60 8.03 1ui0A1 GLU 46 HA -0.01 0.22 0.44 -0.75 4.29 4.18 1ui0A1 GLU 46 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.13 1ui0A1 GLU 46 HB3 -0.01 -0.21 -0.04 -0.04 1.99 1.69 1ui0A1 GLU 46 HG2 0.00 0.14 -0.23 -0.04 2.34 2.21 1ui0A1 GLU 46 HG3 -0.01 0.04 -0.18 -0.04 2.34 2.16 1ui0A1 GLU 47 H -0.04 -0.10 -0.31 -0.55 8.60 7.60 1ui0A1 GLU 47 HA -0.04 0.27 0.48 -0.75 4.29 4.25 1ui0A1 GLU 47 HB2 -0.08 -0.08 0.15 -0.04 2.09 2.04 1ui0A1 GLU 47 HB3 -0.08 0.19 -0.05 -0.04 1.99 2.01 1ui0A1 GLU 47 HG2 -0.20 -0.03 0.12 -0.04 2.34 2.19 1ui0A1 GLU 47 HG3 -0.08 0.32 0.09 -0.04 2.34 2.63 1ui0A1 ASP 48 H -0.04 0.39 -0.14 -0.55 8.40 8.06 1ui0A1 ASP 48 HA -0.03 0.17 0.42 -0.75 4.63 4.43 1ui0A1 ASP 48 HB2 -0.03 -0.00 0.09 -0.04 2.71 2.73 1ui0A1 ASP 48 HB3 -0.02 0.12 0.15 -0.04 2.70 2.90 1ui0A1 LYS 49 H -0.02 0.20 -0.35 -0.55 8.42 7.69 1ui0A1 LYS 49 HA -0.02 0.09 0.47 -0.75 4.32 4.11 1ui0A1 LYS 49 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.90 1ui0A1 LYS 49 HB3 -0.01 0.02 0.13 -0.04 1.79 1.89 1ui0A1 LYS 49 HG2 -0.01 0.05 -0.15 -0.04 1.46 1.31 1ui0A1 LYS 49 HG3 -0.01 -0.00 0.04 -0.04 1.46 1.45 1ui0A1 LYS 49 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 1ui0A1 LYS 49 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 1ui0A1 LYS 49 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1ui0A1 LYS 49 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1ui0A1 THR 50 H -0.02 0.23 -0.16 -0.55 8.28 7.78 1ui0A1 THR 50 HA -0.01 0.22 0.82 -0.75 4.39 4.66 1ui0A1 THR 50 HB -0.01 0.00 0.05 -0.04 4.32 4.32 1ui0A1 THR 50 HG23 -0.01 0.00 -0.03 -0.04 1.22 1.14 1ui0A1 GLY 51 H -0.02 0.62 0.01 -0.55 8.43 8.49 1ui0A1 GLY 51 HA2 -0.03 0.09 0.13 -0.51 4.01 3.70 1ui0A1 GLY 51 HA3 -0.02 0.12 0.55 -0.51 4.01 4.15 1ui0A1 ARG 52 H -0.02 0.02 -0.21 -0.55 8.46 7.69 1ui0A1 ARG 52 HA -0.02 0.25 0.79 -0.75 4.34 4.60 1ui0A1 ARG 52 HB2 -0.01 -0.13 -0.10 -0.04 1.90 1.61 1ui0A1 ARG 52 HB3 -0.01 0.10 -0.11 -0.04 1.80 1.75 1ui0A1 ARG 52 HG2 -0.01 0.07 -0.15 -0.04 1.67 1.54 1ui0A1 ARG 52 HG3 -0.01 0.11 -0.28 -0.04 1.67 1.45 1ui0A1 ARG 52 HD2 -0.00 0.02 -0.06 -0.04 3.22 3.13 1ui0A1 ARG 52 HD3 -0.00 -0.07 -0.08 -0.04 3.22 3.03 1ui0A1 PRO 53 HA -0.11 -0.06 0.49 -0.51 4.44 4.25 1ui0A1 PRO 53 HB2 0.04 -0.01 -0.20 -0.04 2.28 2.08 1ui0A1 PRO 53 HB3 -0.07 0.07 -0.15 -0.04 2.02 1.84 1ui0A1 PRO 53 HG2 -0.01 0.04 -0.05 -0.04 2.03 1.98 1ui0A1 PRO 53 HG3 -0.10 0.23 -0.01 -0.04 2.03 2.12 1ui0A1 PRO 53 HD2 -0.03 0.13 0.09 -0.04 3.68 3.82 1ui0A1 PRO 53 HD3 -0.05 0.16 0.01 -0.04 3.65 3.74 1ui0A1 PHE 54 H -0.35 0.04 0.06 -0.55 8.34 7.54 1ui0A1 PHE 54 HA -0.01 -0.24 0.35 -0.75 4.62 3.97 1ui0A1 PHE 54 HB2 -0.04 0.19 -0.27 -0.04 3.15 2.99 1ui0A1 PHE 54 HB3 -0.03 0.03 0.15 -0.04 3.06 3.17 1ui0A1 PHE 54 HD2 -0.04 -0.02 -0.19 -0.04 7.28 6.99 1ui0A1 PHE 54 HE2 -0.13 -0.01 -0.04 -0.04 7.38 7.16 1ui0A1 PHE 54 HZ -0.26 -0.06 0.06 -0.04 7.32 7.02 1ui0A1 VAL 55 H 0.01 -0.15 -0.08 -0.55 8.24 7.48 1ui0A1 VAL 55 HA 0.05 0.33 0.82 -0.75 4.13 4.57 1ui0A1 VAL 55 HB 0.01 0.02 -0.03 -0.04 2.12 2.08 1ui0A1 VAL 55 HG13 0.02 0.09 -0.29 -0.04 0.97 0.74 1ui0A1 VAL 55 HG23 -0.01 -0.03 -0.33 -0.04 0.95 0.55 1ui0A1 GLY 56 H 0.03 -0.19 0.04 -0.55 8.43 7.76 1ui0A1 GLY 56 HA2 0.02 0.31 0.57 -0.51 4.01 4.40 1ui0A1 GLY 56 HA3 0.02 -0.12 0.39 -0.51 4.01 3.78 1ui0A1 LYS 57 H 0.03 0.16 0.15 -0.55 8.42 8.20 1ui0A1 LYS 57 HA 0.03 0.19 0.34 -0.75 4.32 4.12 1ui0A1 LYS 57 HB2 0.03 -0.07 0.14 -0.04 1.87 1.93 1ui0A1 LYS 57 HB3 0.03 0.11 0.01 -0.04 1.79 1.90 1ui0A1 LYS 57 HG2 0.01 0.08 0.04 -0.04 1.46 1.56 1ui0A1 LYS 57 HG3 0.01 -0.07 0.11 -0.04 1.46 1.47 1ui0A1 LYS 57 HD2 0.01 0.06 0.02 -0.04 1.69 1.74 1ui0A1 LYS 57 HD3 0.01 0.06 0.03 -0.04 1.68 1.73 1ui0A1 LYS 57 HE2 0.01 -0.05 0.03 -0.04 2.99 2.94 1ui0A1 LYS 57 HE3 0.00 0.08 0.02 -0.04 2.99 3.06 1ui0A1 ALA 58 H 0.09 0.04 -0.10 -0.55 8.40 7.89 1ui0A1 ALA 58 HA 0.12 0.17 0.30 -0.75 4.34 4.17 1ui0A1 ALA 58 HB3 0.25 -0.01 0.01 -0.04 1.41 1.61 1ui0A1 GLY 59 H 0.17 -0.06 -0.52 -0.55 8.43 7.47 1ui0A1 GLY 59 HA2 0.30 0.07 0.31 -0.51 4.01 4.18 1ui0A1 GLY 59 HA3 0.21 -0.03 -0.27 -0.51 4.01 3.41 1ui0A1 GLN 60 H 0.06 0.45 -0.29 -0.55 8.47 8.15 1ui0A1 GLN 60 HA 0.02 0.09 0.40 -0.75 4.36 4.12 1ui0A1 GLN 60 HB2 0.02 0.06 0.06 -0.04 2.15 2.25 1ui0A1 GLN 60 HB3 0.01 -0.01 -0.00 -0.04 2.02 1.98 1ui0A1 GLN 60 HG2 0.03 0.22 -0.18 -0.04 2.40 2.42 1ui0A1 GLN 60 HG3 0.02 -0.05 -0.07 -0.04 2.39 2.24 1ui0A1 GLN 60 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 1ui0A1 GLN 60 HE22 0.03 0.36 -0.05 -0.04 7.69 7.98 1ui0A1 LEU 61 H 0.04 0.34 -0.30 -0.55 8.37 7.90 1ui0A1 LEU 61 HA 0.00 0.07 0.45 -0.75 4.35 4.12 1ui0A1 LEU 61 HB2 0.02 0.02 0.07 -0.04 1.64 1.71 1ui0A1 LEU 61 HB3 0.03 0.05 0.12 -0.04 1.64 1.81 1ui0A1 LEU 61 HG 0.02 -0.01 -0.17 -0.04 1.64 1.43 1ui0A1 LEU 61 HD13 0.00 0.00 0.01 -0.04 0.93 0.91 1ui0A1 LEU 61 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 1ui0A1 LEU 62 H -0.02 0.40 -0.16 -0.55 8.37 8.04 1ui0A1 LEU 62 HA -0.09 0.01 0.39 -0.75 4.35 3.91 1ui0A1 LEU 62 HB2 -0.35 -0.09 0.11 -0.04 1.64 1.27 1ui0A1 LEU 62 HB3 -0.18 0.19 0.18 -0.04 1.64 1.79 1ui0A1 LEU 62 HG -0.19 0.05 -0.20 -0.04 1.64 1.25 1ui0A1 LEU 62 HD13 -0.23 -0.01 0.02 -0.04 0.93 0.67 1ui0A1 LEU 62 HD23 -0.80 -0.00 -0.04 -0.04 0.89 -0.00 1ui0A1 ASN 63 H -0.02 0.46 -0.28 -0.55 8.53 8.15 1ui0A1 ASN 63 HA -0.02 0.02 0.40 -0.75 4.76 4.41 1ui0A1 ASN 63 HB2 0.00 0.15 0.16 -0.04 2.88 3.15 1ui0A1 ASN 63 HB3 -0.00 -0.05 0.03 -0.04 2.79 2.73 1ui0A1 ASN 63 HD21 0.02 0.04 -0.03 -0.04 7.03 7.02 1ui0A1 ASN 63 HD22 0.01 -0.05 -0.00 -0.04 7.74 7.66 1ui0A1 ARG 64 H -0.01 0.39 -0.24 -0.55 8.46 8.05 1ui0A1 ARG 64 HA -0.01 0.01 0.43 -0.75 4.34 4.01 1ui0A1 ARG 64 HB2 -0.01 0.13 0.17 -0.04 1.90 2.15 1ui0A1 ARG 64 HB3 -0.04 -0.04 0.01 -0.04 1.80 1.70 1ui0A1 ARG 64 HG2 -0.02 -0.04 0.03 -0.04 1.67 1.60 1ui0A1 ARG 64 HG3 -0.01 0.27 0.11 -0.04 1.67 2.00 1ui0A1 ARG 64 HD2 -0.02 -0.04 -0.04 -0.04 3.22 3.08 1ui0A1 ARG 64 HD3 -0.02 -0.04 -0.00 -0.04 3.22 3.12 1ui0A1 ILE 65 H 0.01 0.50 -0.15 -0.55 8.25 8.05 1ui0A1 ILE 65 HA 0.10 0.01 0.39 -0.75 4.18 3.93 1ui0A1 ILE 65 HB 0.01 0.11 0.18 -0.04 1.89 2.16 1ui0A1 ILE 65 HG12 0.09 -0.03 -0.03 -0.04 1.49 1.48 1ui0A1 ILE 65 HG13 0.03 0.14 0.04 -0.04 1.21 1.38 1ui0A1 ILE 65 HG23 0.11 -0.01 -0.12 -0.04 0.93 0.87 1ui0A1 ILE 65 HD13 0.03 -0.05 -0.11 -0.04 0.88 0.72 1ui0A1 LEU 66 H 0.01 0.58 -0.08 -0.55 8.37 8.33 1ui0A1 LEU 66 HA 0.05 0.02 0.37 -0.75 4.35 4.04 1ui0A1 LEU 66 HB2 -0.00 0.01 0.16 -0.04 1.64 1.77 1ui0A1 LEU 66 HB3 0.01 0.22 0.03 -0.04 1.64 1.86 1ui0A1 LEU 66 HG -0.04 0.10 0.04 -0.04 1.64 1.70 1ui0A1 LEU 66 HD13 -0.05 -0.03 -0.08 -0.04 0.93 0.73 1ui0A1 LEU 66 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.75 1ui0A1 GLU 67 H 0.02 0.57 -0.10 -0.55 8.60 8.56 1ui0A1 GLU 67 HA 0.03 0.00 0.35 -0.75 4.29 3.91 1ui0A1 GLU 67 HB2 0.01 0.05 0.15 -0.04 2.09 2.26 1ui0A1 GLU 67 HB3 0.01 0.06 0.15 -0.04 1.99 2.16 1ui0A1 GLU 67 HG2 0.01 -0.04 0.02 -0.04 2.34 2.29 1ui0A1 GLU 67 HG3 0.00 -0.05 -0.01 -0.04 2.34 2.24 1ui0A1 ALA 68 H 0.05 0.58 -0.14 -0.55 8.40 8.35 1ui0A1 ALA 68 HA 0.05 -0.01 0.40 -0.75 4.34 4.03 1ui0A1 ALA 68 HB3 -0.11 0.00 0.09 -0.04 1.41 1.35 1ui0A1 ALA 69 H 0.21 0.35 -0.36 -0.55 8.40 8.05 1ui0A1 ALA 69 HA 0.22 0.05 0.52 -0.75 4.34 4.39 1ui0A1 ALA 69 HB3 0.09 -0.01 0.02 -0.04 1.41 1.48 1ui0A1 GLY 70 H 0.10 0.35 -0.43 -0.55 8.43 7.90 1ui0A1 GLY 70 HA2 0.05 0.00 0.26 -0.51 4.01 3.81 1ui0A1 GLY 70 HA3 0.05 0.07 0.54 -0.51 4.01 4.16 1ui0A1 ILE 71 H 0.05 0.57 -0.04 -0.55 8.25 8.27 1ui0A1 ILE 71 HA 0.02 0.23 0.82 -0.75 4.18 4.50 1ui0A1 ILE 71 HB 0.02 -0.07 0.08 -0.04 1.89 1.88 1ui0A1 ILE 71 HG12 0.01 0.06 -0.15 -0.04 1.49 1.37 1ui0A1 ILE 71 HG13 0.02 0.04 -0.38 -0.04 1.21 0.85 1ui0A1 ILE 71 HG23 0.01 -0.01 -0.24 -0.04 0.93 0.65 1ui0A1 ILE 71 HD13 0.00 -0.02 -0.11 -0.04 0.88 0.71 1ui0A1 PRO 72 HA 0.01 0.01 0.49 -0.51 4.44 4.44 1ui0A1 PRO 72 HB2 0.01 -0.11 0.03 -0.04 2.28 2.17 1ui0A1 PRO 72 HB3 0.01 0.07 0.07 -0.04 2.02 2.13 1ui0A1 PRO 72 HG2 0.02 -0.05 0.13 -0.04 2.03 2.09 1ui0A1 PRO 72 HG3 0.02 0.08 0.07 -0.04 2.03 2.16 1ui0A1 PRO 72 HD2 0.02 0.16 0.24 -0.04 3.68 4.05 1ui0A1 PRO 72 HD3 0.02 0.25 0.02 -0.04 3.65 3.90 1ui0A1 ARG 73 H 0.01 0.16 0.18 -0.55 8.46 8.25 1ui0A1 ARG 73 HA -0.00 0.12 0.33 -0.75 4.34 4.03 1ui0A1 ARG 73 HB2 -0.01 0.04 0.12 -0.04 1.90 2.01 1ui0A1 ARG 73 HB3 -0.00 -0.05 0.11 -0.04 1.80 1.82 1ui0A1 ARG 73 HG2 -0.01 0.03 -0.24 -0.04 1.67 1.40 1ui0A1 ARG 73 HG3 -0.02 0.01 0.00 -0.04 1.67 1.62 1ui0A1 ARG 73 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1ui0A1 ARG 73 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 1ui0A1 GLU 74 H 0.01 0.04 -0.20 -0.55 8.60 7.91 1ui0A1 GLU 74 HA 0.01 0.09 0.39 -0.75 4.29 4.03 1ui0A1 GLU 74 HB2 0.02 0.03 0.06 -0.04 2.09 2.16 1ui0A1 GLU 74 HB3 0.01 -0.03 0.07 -0.04 1.99 2.00 1ui0A1 GLU 74 HG2 0.02 0.09 -0.19 -0.04 2.34 2.21 1ui0A1 GLU 74 HG3 0.02 0.02 -0.07 -0.04 2.34 2.27 1ui0A1 GLU 75 H 0.02 0.32 -0.44 -0.55 8.60 7.95 1ui0A1 GLU 75 HA 0.04 0.08 0.67 -0.75 4.29 4.32 1ui0A1 GLU 75 HB2 0.02 0.17 0.09 -0.04 2.09 2.33 1ui0A1 GLU 75 HB3 0.03 -0.01 0.12 -0.04 1.99 2.08 1ui0A1 GLU 75 HG2 0.02 0.00 -0.00 -0.04 2.34 2.32 1ui0A1 GLU 75 HG3 0.02 -0.13 -0.05 -0.04 2.34 2.14 1ui0A1 VAL 76 H 0.02 0.35 -0.19 -0.55 8.24 7.88 1ui0A1 VAL 76 HA 0.06 0.17 1.00 -0.75 4.13 4.61 1ui0A1 VAL 76 HB 0.03 0.08 0.06 -0.04 2.12 2.25 1ui0A1 VAL 76 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 1ui0A1 VAL 76 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.81 1ui0A1 TYR 77 H 0.14 0.52 0.35 -0.55 8.29 8.76 1ui0A1 TYR 77 HA 0.02 0.22 0.97 -0.75 4.56 5.02 1ui0A1 TYR 77 HB2 0.02 0.19 -0.07 -0.04 3.06 3.16 1ui0A1 TYR 77 HB3 0.01 -0.06 0.04 -0.04 2.98 2.93 1ui0A1 TYR 77 HD2 0.01 -0.00 -0.54 -0.04 7.15 6.58 1ui0A1 TYR 77 HE2 -0.03 -0.02 -0.26 -0.04 6.85 6.50 1ui0A1 ILE 78 H -0.51 0.74 0.32 -0.55 8.25 8.25 1ui0A1 ILE 78 HA -0.02 0.29 1.14 -0.75 4.18 4.83 1ui0A1 ILE 78 HB -0.09 0.01 0.11 -0.04 1.89 1.88 1ui0A1 ILE 78 HG12 -0.05 -0.01 -0.12 -0.04 1.49 1.27 1ui0A1 ILE 78 HG13 -0.06 0.04 -0.41 -0.04 1.21 0.74 1ui0A1 ILE 78 HG23 0.15 -0.03 -0.15 -0.04 0.93 0.85 1ui0A1 ILE 78 HD13 -0.05 -0.02 -0.09 -0.04 0.88 0.68 1ui0A1 THR 79 H 0.04 0.68 0.38 -0.55 8.28 8.83 1ui0A1 THR 79 HA -0.07 0.06 0.48 -0.75 4.39 4.10 1ui0A1 THR 79 HB -0.00 0.04 -0.06 -0.04 4.32 4.26 1ui0A1 THR 79 HG23 0.08 0.00 -0.18 -0.04 1.22 1.07 1ui0A1 ASN 80 H -0.06 0.41 0.08 -0.55 8.53 8.42 1ui0A1 ASN 80 HA 0.02 0.03 0.67 -0.75 4.76 4.72 1ui0A1 ASN 80 HB2 -0.07 0.32 -0.18 -0.04 2.88 2.91 1ui0A1 ASN 80 HB3 -0.04 -0.04 -0.64 -0.04 2.79 2.03 1ui0A1 ASN 80 HD21 -0.28 -0.18 -0.27 -0.04 7.03 6.26 1ui0A1 ASN 80 HD22 -0.12 0.22 -0.28 -0.04 7.74 7.52 1ui0A1 ILE 81 H -0.04 0.40 0.14 -0.55 8.25 8.20 1ui0A1 ILE 81 HA -0.23 0.05 0.42 -0.75 4.18 3.66 1ui0A1 ILE 81 HB -0.07 0.11 0.25 -0.04 1.89 2.13 1ui0A1 ILE 81 HG12 -0.06 0.21 0.09 -0.04 1.49 1.69 1ui0A1 ILE 81 HG13 -0.09 -0.11 -0.15 -0.04 1.21 0.82 1ui0A1 ILE 81 HG23 -0.17 -0.02 -0.08 -0.04 0.93 0.61 1ui0A1 ILE 81 HD13 -0.48 0.01 -0.02 -0.04 0.88 0.35 1ui0A1 VAL 82 H -0.05 0.35 0.04 -0.55 8.24 8.04 1ui0A1 VAL 82 HA 0.00 0.19 0.89 -0.75 4.13 4.46 1ui0A1 VAL 82 HB 0.00 -0.12 0.09 -0.04 2.12 2.06 1ui0A1 VAL 82 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.71 1ui0A1 VAL 82 HG23 -0.03 0.04 0.02 -0.04 0.95 0.95 1ui0A1 LYS 83 H 0.03 0.10 0.09 -0.55 8.42 8.08 1ui0A1 LYS 83 HA -0.05 0.33 0.80 -0.75 4.32 4.65 1ui0A1 LYS 83 HB2 -0.05 -0.02 -0.05 -0.04 1.87 1.71 1ui0A1 LYS 83 HB3 -0.06 -0.04 -0.20 -0.04 1.79 1.45 1ui0A1 LYS 83 HG2 0.04 -0.08 -0.02 -0.04 1.46 1.36 1ui0A1 LYS 83 HG3 -0.16 0.02 -0.06 -0.04 1.46 1.21 1ui0A1 LYS 83 HD2 -0.10 0.28 0.01 -0.04 1.69 1.84 1ui0A1 LYS 83 HD3 -0.04 -0.10 -0.55 -0.04 1.68 0.95 1ui0A1 LYS 83 HE2 0.09 -0.11 -0.05 -0.04 2.99 2.88 1ui0A1 LYS 83 HE3 -0.30 0.08 0.03 -0.04 2.99 2.76 1ui0A1 CYS 84 H -0.01 0.05 -0.10 -0.55 8.50 7.89 1ui0A1 CYS 84 HA -0.02 0.22 0.93 -0.75 4.58 4.96 1ui0A1 CYS 84 HB2 0.01 -0.16 -0.14 -0.04 2.97 2.64 1ui0A1 CYS 84 HB3 -0.00 0.20 -0.16 -0.04 2.97 2.97 1ui0A1 ARG 85 H -0.03 0.14 0.07 -0.55 8.46 8.10 1ui0A1 ARG 85 HA -0.04 0.16 0.35 -0.75 4.34 4.06 1ui0A1 ARG 85 HB2 -0.04 -0.07 -0.02 -0.04 1.90 1.73 1ui0A1 ARG 85 HB3 -0.02 -0.02 0.05 -0.04 1.80 1.77 1ui0A1 ARG 85 HG2 -0.02 0.20 -0.34 -0.04 1.67 1.46 1ui0A1 ARG 85 HG3 -0.04 0.20 -0.09 -0.04 1.67 1.70 1ui0A1 ARG 85 HD2 -0.03 0.00 -0.38 -0.04 3.22 2.77 1ui0A1 ARG 85 HD3 -0.02 0.05 -0.12 -0.04 3.22 3.09 1ui0A1 PRO 86 HA -0.01 0.07 0.43 -0.51 4.44 4.42 1ui0A1 PRO 86 HB2 -0.02 0.13 -0.13 -0.04 2.28 2.22 1ui0A1 PRO 86 HB3 -0.01 -0.05 -0.07 -0.04 2.02 1.84 1ui0A1 PRO 86 HG2 -0.02 0.05 -0.08 -0.04 2.03 1.93 1ui0A1 PRO 86 HG3 -0.02 -0.02 0.01 -0.04 2.03 1.96 1ui0A1 PRO 86 HD2 -0.03 0.08 0.10 -0.04 3.68 3.79 1ui0A1 PRO 86 HD3 -0.03 0.15 0.19 -0.04 3.65 3.91 1ui0A1 PRO 87 HA -0.01 0.03 0.42 -0.51 4.44 4.37 1ui0A1 PRO 87 HB2 -0.01 -0.01 0.10 -0.04 2.28 2.32 1ui0A1 PRO 87 HB3 -0.01 0.06 0.06 -0.04 2.02 2.09 1ui0A1 PRO 87 HG2 -0.00 0.02 0.06 -0.04 2.03 2.07 1ui0A1 PRO 87 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 1ui0A1 PRO 87 HD2 -0.01 0.07 0.14 -0.04 3.68 3.83 1ui0A1 PRO 87 HD3 -0.01 0.14 0.18 -0.04 3.65 3.92 1ui0A1 GLN 88 H -0.01 0.16 0.18 -0.55 8.47 8.25 1ui0A1 GLN 88 HA -0.01 -0.00 0.34 -0.75 4.36 3.92 1ui0A1 GLN 88 HB2 -0.01 0.12 -0.10 -0.04 2.15 2.12 1ui0A1 GLN 88 HB3 -0.01 -0.01 0.17 -0.04 2.02 2.13 1ui0A1 GLN 88 HG2 -0.01 -0.05 -0.13 -0.04 2.40 2.17 1ui0A1 GLN 88 HG3 -0.01 0.02 -0.03 -0.04 2.39 2.34 1ui0A1 GLN 88 HE21 -0.01 0.02 0.03 -0.04 6.97 6.97 1ui0A1 GLN 88 HE22 -0.01 0.01 0.02 -0.04 7.69 7.66 1ui0A1 ASN 89 H -0.02 0.40 -0.23 -0.55 8.53 8.13 1ui0A1 ASN 89 HA -0.03 0.11 0.23 -0.75 4.76 4.32 1ui0A1 ASN 89 HB2 -0.03 0.20 0.02 -0.04 2.88 3.03 1ui0A1 ASN 89 HB3 -0.04 -0.08 0.18 -0.04 2.79 2.81 1ui0A1 ASN 89 HD21 -0.02 -0.14 0.01 -0.04 7.03 6.84 1ui0A1 ASN 89 HD22 -0.02 0.09 -0.06 -0.04 7.74 7.71 1ui0A1 ARG 90 H -0.02 0.35 -0.52 -0.55 8.46 7.71 1ui0A1 ARG 90 HA -0.02 0.02 0.43 -0.75 4.34 4.01 1ui0A1 ARG 90 HB2 -0.02 -0.08 0.09 -0.04 1.90 1.85 1ui0A1 ARG 90 HB3 -0.01 0.09 0.03 -0.04 1.80 1.86 1ui0A1 ARG 90 HG2 -0.01 0.08 -0.09 -0.04 1.67 1.60 1ui0A1 ARG 90 HG3 -0.02 0.00 -0.36 -0.04 1.67 1.25 1ui0A1 ARG 90 HD2 -0.01 0.07 -0.04 -0.04 3.22 3.20 1ui0A1 ARG 90 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1ui0A1 ALA 91 H -0.02 0.05 0.12 -0.55 8.40 7.99 1ui0A1 ALA 91 HA -0.03 0.08 0.49 -0.75 4.34 4.13 1ui0A1 ALA 91 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.43 1ui0A1 PRO 92 HA -0.01 0.04 0.52 -0.51 4.44 4.48 1ui0A1 PRO 92 HB2 -0.01 0.00 -0.04 -0.04 2.28 2.19 1ui0A1 PRO 92 HB3 -0.02 0.06 0.06 -0.04 2.02 2.08 1ui0A1 PRO 92 HG2 -0.02 -0.00 0.03 -0.04 2.03 2.00 1ui0A1 PRO 92 HG3 -0.03 0.12 0.02 -0.04 2.03 2.11 1ui0A1 PRO 92 HD2 -0.02 -0.03 0.19 -0.04 3.68 3.78 1ui0A1 PRO 92 HD3 -0.02 0.19 0.06 -0.04 3.65 3.83 1ui0A1 LEU 93 H -0.00 0.04 0.16 -0.55 8.37 8.03 1ui0A1 LEU 93 HA -0.00 0.23 0.59 -0.75 4.35 4.42 1ui0A1 LEU 93 HB2 0.00 -0.17 0.12 -0.04 1.64 1.56 1ui0A1 LEU 93 HB3 0.00 0.04 0.15 -0.04 1.64 1.79 1ui0A1 LEU 93 HG -0.00 0.02 0.07 -0.04 1.64 1.69 1ui0A1 LEU 93 HD13 0.00 0.00 0.04 -0.04 0.93 0.93 1ui0A1 LEU 93 HD23 -0.00 0.04 -0.02 -0.04 0.89 0.87 1ui0A1 PRO 94 HA 0.01 0.12 0.39 -0.51 4.44 4.45 1ui0A1 PRO 94 HB2 0.01 0.08 -0.01 -0.04 2.28 2.32 1ui0A1 PRO 94 HB3 0.01 0.09 0.11 -0.04 2.02 2.18 1ui0A1 PRO 94 HG2 0.01 -0.07 0.12 -0.04 2.03 2.05 1ui0A1 PRO 94 HG3 0.00 0.12 0.09 -0.04 2.03 2.20 1ui0A1 PRO 94 HD2 0.00 0.08 0.25 -0.04 3.68 3.97 1ui0A1 PRO 94 HD3 0.00 0.20 0.18 -0.04 3.65 4.00 1ui0A1 ASP 95 H 0.01 0.12 -0.15 -0.55 8.40 7.83 1ui0A1 ASP 95 HA 0.01 0.15 0.47 -0.75 4.63 4.51 1ui0A1 ASP 95 HB2 0.01 0.07 0.06 -0.04 2.71 2.81 1ui0A1 ASP 95 HB3 0.01 0.06 0.09 -0.04 2.70 2.81 1ui0A1 GLU 96 H 0.01 0.09 -0.24 -0.55 8.60 7.91 1ui0A1 GLU 96 HA 0.02 0.04 0.42 -0.75 4.29 4.02 1ui0A1 GLU 96 HB2 0.00 0.10 0.15 -0.04 2.09 2.30 1ui0A1 GLU 96 HB3 0.01 0.02 0.04 -0.04 1.99 2.03 1ui0A1 GLU 96 HG2 0.01 -0.09 0.06 -0.04 2.34 2.28 1ui0A1 GLU 96 HG3 0.01 -0.05 0.06 -0.04 2.34 2.32 1ui0A1 ALA 97 H 0.00 0.53 -0.15 -0.55 8.40 8.24 1ui0A1 ALA 97 HA -0.03 0.06 0.30 -0.75 4.34 3.92 1ui0A1 ALA 97 HB3 -0.01 0.03 -0.02 -0.04 1.41 1.37 1ui0A1 LYS 98 H 0.02 0.46 -0.20 -0.55 8.42 8.15 1ui0A1 LYS 98 HA 0.08 0.06 0.41 -0.75 4.32 4.11 1ui0A1 LYS 98 HB2 0.04 0.03 0.11 -0.04 1.87 2.01 1ui0A1 LYS 98 HB3 0.02 0.02 0.17 -0.04 1.79 1.97 1ui0A1 LYS 98 HG2 0.03 0.00 -0.27 -0.04 1.46 1.18 1ui0A1 LYS 98 HG3 0.05 0.01 0.01 -0.04 1.46 1.49 1ui0A1 LYS 98 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.66 1ui0A1 LYS 98 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.61 1ui0A1 LYS 98 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 1ui0A1 LYS 98 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 1ui0A1 ILE 99 H 0.02 0.51 -0.07 -0.55 8.25 8.15 1ui0A1 ILE 99 HA -0.01 0.05 0.43 -0.75 4.18 3.89 1ui0A1 ILE 99 HB 0.02 -0.01 0.16 -0.04 1.89 2.02 1ui0A1 ILE 99 HG12 0.00 -0.01 0.06 -0.04 1.49 1.50 1ui0A1 ILE 99 HG13 0.01 0.12 0.16 -0.04 1.21 1.46 1ui0A1 ILE 99 HG23 0.01 0.02 -0.16 -0.04 0.93 0.76 1ui0A1 ILE 99 HD13 0.01 -0.00 0.01 -0.04 0.88 0.86 1ui0A1 CYS 100 H 0.03 0.60 -0.06 -0.55 8.50 8.52 1ui0A1 CYS 100 HA 0.15 -0.00 0.44 -0.75 4.58 4.41 1ui0A1 CYS 100 HB2 0.09 -0.04 0.19 -0.04 2.97 3.16 1ui0A1 CYS 100 HB3 0.03 0.27 0.23 -0.04 2.97 3.45 1ui0A1 THR 101 H -0.03 0.58 -0.07 -0.55 8.28 8.21 1ui0A1 THR 101 HA -0.08 -0.10 0.60 -0.75 4.39 4.07 1ui0A1 THR 101 HB -0.28 -0.06 0.05 -0.04 4.32 3.99 1ui0A1 THR 101 HG23 -0.63 0.02 0.12 -0.04 1.22 0.70 1ui0A1 ASP 102 H 0.00 0.55 -0.13 -0.55 8.40 8.27 1ui0A1 ASP 102 HA 0.05 0.02 0.41 -0.75 4.63 4.35 1ui0A1 ASP 102 HB2 -0.03 0.10 0.21 -0.04 2.71 2.95 1ui0A1 ASP 102 HB3 -0.03 -0.04 -0.02 -0.04 2.70 2.57 1ui0A1 LYS 103 H -0.17 0.41 -0.17 -0.55 8.42 7.94 1ui0A1 LYS 103 HA -0.41 0.09 0.55 -0.75 4.32 3.81 1ui0A1 LYS 103 HB2 -0.37 0.07 0.14 -0.04 1.87 1.66 1ui0A1 LYS 103 HB3 -0.95 -0.02 0.12 -0.04 1.79 0.90 1ui0A1 LYS 103 HG2 -2.16 0.02 -0.05 -0.04 1.46 -0.78 1ui0A1 LYS 103 HG3 -0.66 0.00 0.06 -0.04 1.46 0.82 1ui0A1 LYS 103 HD2 -0.22 -0.01 0.01 -0.04 1.69 1.43 1ui0A1 LYS 103 HD3 -0.18 -0.07 -0.01 -0.04 1.68 1.38 1ui0A1 LYS 103 HE2 0.05 -0.12 0.01 -0.04 2.99 2.89 1ui0A1 LYS 103 HE3 -0.18 0.05 -0.03 -0.04 2.99 2.79 1ui0A1 TRP 104 H -0.06 0.51 0.00 -0.55 7.97 7.88 1ui0A1 TRP 104 HA 0.12 0.23 1.10 -0.75 4.62 5.32 1ui0A1 TRP 104 HB2 0.02 0.04 0.15 -0.04 3.23 3.40 1ui0A1 TRP 104 HB3 0.15 0.01 -0.00 -0.04 3.23 3.35 1ui0A1 TRP 104 HD1 0.04 -0.02 0.09 -0.04 7.22 7.29 1ui0A1 TRP 104 HE1 0.05 -0.11 -0.01 -0.04 10.20 10.09 1ui0A1 TRP 104 HE3 0.25 -0.01 0.01 -0.04 7.59 7.80 1ui0A1 TRP 104 HZ2 0.04 -0.07 -0.06 -0.04 7.44 7.30 1ui0A1 TRP 104 HZ3 0.05 -0.01 0.03 -0.04 7.13 7.16 1ui0A1 TRP 104 HH2 0.02 -0.01 -0.24 -0.04 7.19 6.91 1ui0A1 LEU 105 H 0.14 0.25 0.23 -0.55 8.37 8.44 1ui0A1 LEU 105 HA 0.04 0.04 0.32 -0.75 4.35 3.99 1ui0A1 LEU 105 HB2 -0.10 0.08 0.14 -0.04 1.64 1.72 1ui0A1 LEU 105 HB3 -0.14 0.00 0.19 -0.04 1.64 1.65 1ui0A1 LEU 105 HG -0.03 0.01 -0.21 -0.04 1.64 1.37 1ui0A1 LEU 105 HD13 -0.01 0.02 -0.08 -0.04 0.93 0.82 1ui0A1 LEU 105 HD23 -0.53 0.00 -0.09 -0.04 0.89 0.23 1ui0A1 LEU 106 H 0.10 0.66 -0.02 -0.55 8.37 8.56 1ui0A1 LEU 106 HA 0.27 0.04 0.38 -0.75 4.35 4.28 1ui0A1 LEU 106 HB2 0.12 0.11 0.06 -0.04 1.64 1.89 1ui0A1 LEU 106 HB3 0.20 -0.02 -0.01 -0.04 1.64 1.77 1ui0A1 LEU 106 HG 0.23 0.09 -0.07 -0.04 1.64 1.86 1ui0A1 LEU 106 HD13 0.18 -0.00 -0.02 -0.04 0.93 1.04 1ui0A1 LEU 106 HD23 0.52 -0.01 -0.05 -0.04 0.89 1.31 1ui0A1 LYS 107 H 0.12 0.23 -0.37 -0.55 8.42 7.84 1ui0A1 LYS 107 HA 0.11 0.04 0.43 -0.75 4.32 4.14 1ui0A1 LYS 107 HB2 0.18 0.16 0.09 -0.04 1.87 2.26 1ui0A1 LYS 107 HB3 0.14 -0.05 0.01 -0.04 1.79 1.85 1ui0A1 LYS 107 HG2 0.06 -0.05 -0.00 -0.04 1.46 1.43 1ui0A1 LYS 107 HG3 0.04 0.01 -0.05 -0.04 1.46 1.43 1ui0A1 LYS 107 HD2 -0.01 0.25 0.10 -0.04 1.69 1.99 1ui0A1 LYS 107 HD3 0.06 -0.07 0.03 -0.04 1.68 1.65 1ui0A1 LYS 107 HE2 -0.08 -0.06 0.04 -0.04 2.99 2.86 1ui0A1 LYS 107 HE3 -0.01 -0.07 0.01 -0.04 2.99 2.88 1ui0A1 GLN 108 H 0.13 0.51 -0.12 -0.55 8.47 8.44 1ui0A1 GLN 108 HA 0.06 -0.01 0.40 -0.75 4.36 4.05 1ui0A1 GLN 108 HB2 0.01 0.12 0.11 -0.04 2.15 2.34 1ui0A1 GLN 108 HB3 -0.14 -0.03 -0.09 -0.04 2.02 1.72 1ui0A1 GLN 108 HG2 -0.03 -0.05 -0.06 -0.04 2.40 2.22 1ui0A1 GLN 108 HG3 0.13 0.13 -0.06 -0.04 2.39 2.54 1ui0A1 GLN 108 HE21 -0.67 0.33 -0.00 -0.04 6.97 6.59 1ui0A1 GLN 108 HE22 -0.69 -0.07 -0.15 -0.04 7.69 6.74 1ui0A1 ILE 109 H 0.10 0.58 -0.15 -0.55 8.25 8.23 1ui0A1 ILE 109 HA 0.06 0.02 0.34 -0.75 4.18 3.85 1ui0A1 ILE 109 HB 0.28 0.09 0.10 -0.04 1.89 2.32 1ui0A1 ILE 109 HG12 0.12 -0.04 -0.08 -0.04 1.49 1.45 1ui0A1 ILE 109 HG13 0.12 0.14 0.01 -0.04 1.21 1.43 1ui0A1 ILE 109 HG23 0.37 0.00 -0.12 -0.04 0.93 1.14 1ui0A1 ILE 109 HD13 0.20 -0.03 -0.14 -0.04 0.88 0.87 1ui0A1 GLU 110 H 0.13 0.38 -0.25 -0.55 8.60 8.30 1ui0A1 GLU 110 HA 0.10 0.04 0.38 -0.75 4.29 4.06 1ui0A1 GLU 110 HB2 0.11 0.03 0.12 -0.04 2.09 2.31 1ui0A1 GLU 110 HB3 0.09 0.06 0.16 -0.04 1.99 2.26 1ui0A1 GLU 110 HG2 0.06 0.02 -0.16 -0.04 2.34 2.22 1ui0A1 GLU 110 HG3 0.07 -0.02 0.03 -0.04 2.34 2.38 1ui0A1 LEU 111 H 0.06 0.48 -0.15 -0.55 8.37 8.22 1ui0A1 LEU 111 HA 0.04 0.02 0.47 -0.75 4.35 4.12 1ui0A1 LEU 111 HB2 0.03 0.06 0.15 -0.04 1.64 1.85 1ui0A1 LEU 111 HB3 0.03 -0.11 0.01 -0.04 1.64 1.53 1ui0A1 LEU 111 HG 0.07 0.10 0.04 -0.04 1.64 1.81 1ui0A1 LEU 111 HD13 0.11 -0.06 -0.20 -0.04 0.93 0.74 1ui0A1 LEU 111 HD23 0.05 -0.03 -0.02 -0.04 0.89 0.85 1ui0A1 ILE 112 H -0.03 0.54 -0.03 -0.55 8.25 8.19 1ui0A1 ILE 112 HA -0.03 0.28 0.56 -0.75 4.18 4.23 1ui0A1 ILE 112 HB -0.11 0.01 0.01 -0.04 1.89 1.77 1ui0A1 ILE 112 HG12 -0.29 -0.03 -0.02 -0.04 1.49 1.11 1ui0A1 ILE 112 HG13 -0.20 -0.08 0.04 -0.04 1.21 0.92 1ui0A1 ILE 112 HG23 -0.06 -0.04 -0.31 -0.04 0.93 0.48 1ui0A1 ILE 112 HD13 -0.98 -0.05 -0.16 -0.04 0.88 -0.34 1ui0A1 ALA 113 H 0.04 0.43 -0.21 -0.55 8.40 8.11 1ui0A1 ALA 113 HA 0.08 0.06 0.31 -0.75 4.34 4.04 1ui0A1 ALA 113 HB3 0.04 0.02 -0.02 -0.04 1.41 1.41 1ui0A1 PRO 114 HA 0.04 0.27 0.45 -0.51 4.44 4.69 1ui0A1 PRO 114 HB2 0.05 0.04 -0.17 -0.04 2.28 2.17 1ui0A1 PRO 114 HB3 0.04 -0.03 -0.27 -0.04 2.02 1.73 1ui0A1 PRO 114 HG2 0.10 0.01 -0.14 -0.04 2.03 1.95 1ui0A1 PRO 114 HG3 0.06 -0.09 -0.11 -0.04 2.03 1.84 1ui0A1 PRO 114 HD2 0.10 0.15 0.14 -0.04 3.68 4.04 1ui0A1 PRO 114 HD3 0.03 0.01 -0.08 -0.04 3.65 3.57 1ui0A1 GLN 115 H 0.05 0.47 0.40 -0.55 8.47 8.84 1ui0A1 GLN 115 HA 0.06 0.16 0.88 -0.75 4.36 4.70 1ui0A1 GLN 115 HB2 0.02 0.01 0.20 -0.04 2.15 2.34 1ui0A1 GLN 115 HB3 0.01 -0.07 0.14 -0.04 2.02 2.07 1ui0A1 GLN 115 HG2 0.02 -0.02 0.05 -0.04 2.40 2.41 1ui0A1 GLN 115 HG3 0.03 0.10 -0.01 -0.04 2.39 2.46 1ui0A1 GLN 115 HE21 -0.00 0.52 -0.17 -0.04 6.97 7.28 1ui0A1 GLN 115 HE22 -0.00 -0.10 -0.05 -0.04 7.69 7.51 1ui0A1 ILE 116 H 0.06 0.49 0.27 -0.55 8.25 8.53 1ui0A1 ILE 116 HA 0.16 0.28 0.88 -0.75 4.18 4.75 1ui0A1 ILE 116 HB 0.09 -0.07 0.05 -0.04 1.89 1.92 1ui0A1 ILE 116 HG12 0.14 0.02 -0.09 -0.04 1.49 1.53 1ui0A1 ILE 116 HG13 0.05 -0.03 -0.48 -0.04 1.21 0.71 1ui0A1 ILE 116 HG23 0.26 -0.03 -0.25 -0.04 0.93 0.87 1ui0A1 ILE 116 HD13 0.09 0.00 -0.21 -0.04 0.88 0.72 1ui0A1 ILE 117 H 0.07 0.79 0.27 -0.55 8.25 8.84 1ui0A1 ILE 117 HA -0.08 0.27 1.00 -0.75 4.18 4.61 1ui0A1 ILE 117 HB -0.34 0.03 0.01 -0.04 1.89 1.56 1ui0A1 ILE 117 HG12 -0.12 -0.02 -0.11 -0.04 1.49 1.20 1ui0A1 ILE 117 HG13 -0.03 0.02 -0.46 -0.04 1.21 0.70 1ui0A1 ILE 117 HG23 -0.94 -0.04 -0.29 -0.04 0.93 -0.38 1ui0A1 ILE 117 HD13 -0.17 0.00 -0.16 -0.04 0.88 0.51 1ui0A1 VAL 118 H -0.08 0.70 0.24 -0.55 8.24 8.56 1ui0A1 VAL 118 HA -0.06 0.27 0.93 -0.75 4.13 4.52 1ui0A1 VAL 118 HB -0.03 -0.06 0.12 -0.04 2.12 2.10 1ui0A1 VAL 118 HG13 -0.03 0.02 -0.16 -0.04 0.97 0.76 1ui0A1 VAL 118 HG23 0.02 0.03 -0.14 -0.04 0.95 0.82 1ui0A1 PRO 119 HA 0.03 0.25 0.79 -0.51 4.44 5.00 1ui0A1 PRO 119 HB2 0.10 -0.14 -0.44 -0.04 2.28 1.76 1ui0A1 PRO 119 HB3 0.18 0.11 -0.18 -0.04 2.02 2.08 1ui0A1 PRO 119 HG2 -0.06 -0.13 0.04 -0.04 2.03 1.84 1ui0A1 PRO 119 HG3 -0.02 0.10 -0.12 -0.04 2.03 1.95 1ui0A1 PRO 119 HD2 -0.10 0.16 -0.30 -0.04 3.68 3.40 1ui0A1 PRO 119 HD3 -0.23 0.23 -0.32 -0.04 3.65 3.28 1ui0A1 LEU 120 H 0.05 0.71 0.27 -0.55 8.37 8.86 1ui0A1 LEU 120 HA 0.01 0.29 0.77 -0.75 4.35 4.67 1ui0A1 LEU 120 HB2 0.01 -0.12 0.17 -0.04 1.64 1.66 1ui0A1 LEU 120 HB3 -0.12 -0.14 0.01 -0.04 1.64 1.35 1ui0A1 LEU 120 HG -0.09 0.13 -0.17 -0.04 1.64 1.47 1ui0A1 LEU 120 HD13 -0.42 -0.03 -0.04 -0.04 0.93 0.40 1ui0A1 LEU 120 HD23 -0.08 0.06 -0.14 -0.04 0.89 0.69 1ui0A1 GLY 121 H 0.08 0.67 0.17 -0.55 8.43 8.80 1ui0A1 GLY 121 HA2 0.13 -0.08 0.45 -0.51 4.01 4.01 1ui0A1 GLY 121 HA3 0.19 0.10 0.80 -0.51 4.01 4.59 1ui0A1 ALA 122 H 0.02 0.13 0.19 -0.55 8.40 8.19 1ui0A1 ALA 122 HA -0.01 0.14 0.36 -0.75 4.34 4.07 1ui0A1 ALA 122 HB3 -0.02 0.02 0.16 -0.04 1.41 1.53 1ui0A1 VAL 123 H 0.02 0.04 -0.07 -0.55 8.24 7.68 1ui0A1 VAL 123 HA 0.01 0.13 0.43 -0.75 4.13 3.94 1ui0A1 VAL 123 HB 0.02 -0.07 0.11 -0.04 2.12 2.14 1ui0A1 VAL 123 HG13 -0.01 0.04 -0.09 -0.04 0.97 0.87 1ui0A1 VAL 123 HG23 -0.01 -0.00 0.06 -0.04 0.95 0.96 1ui0A1 ALA 124 H 0.06 0.08 -0.29 -0.55 8.40 7.71 1ui0A1 ALA 124 HA 0.03 0.10 0.35 -0.75 4.34 4.06 1ui0A1 ALA 124 HB3 0.12 0.04 -0.12 -0.04 1.41 1.41 1ui0A1 ALA 125 H 0.04 0.36 -0.35 -0.55 8.40 7.91 1ui0A1 ALA 125 HA 0.05 0.09 0.30 -0.75 4.34 4.03 1ui0A1 ALA 125 HB3 -0.06 0.01 -0.04 -0.04 1.41 1.28 1ui0A1 GLU 126 H 0.00 0.46 -0.29 -0.55 8.60 8.23 1ui0A1 GLU 126 HA -0.04 0.18 0.35 -0.75 4.29 4.02 1ui0A1 GLU 126 HB2 -0.01 -0.10 0.13 -0.04 2.09 2.07 1ui0A1 GLU 126 HB3 0.01 0.12 0.12 -0.04 1.99 2.19 1ui0A1 GLU 126 HG2 -0.01 0.03 -0.41 -0.04 2.34 1.91 1ui0A1 GLU 126 HG3 -0.02 0.09 -0.63 -0.04 2.34 1.74 1ui0A1 PHE 127 H 0.05 0.32 -0.31 -0.55 8.34 7.85 1ui0A1 PHE 127 HA -0.19 0.00 0.33 -0.75 4.62 4.00 1ui0A1 PHE 127 HB2 -0.27 -0.05 0.07 -0.04 3.15 2.87 1ui0A1 PHE 127 HB3 -0.58 0.16 0.10 -0.04 3.06 2.70 1ui0A1 PHE 127 HD2 -1.43 -0.01 -0.14 -0.04 7.28 5.66 1ui0A1 PHE 127 HE2 -0.58 0.00 -0.10 -0.04 7.38 6.67 1ui0A1 PHE 127 HZ -0.08 0.00 -0.09 -0.04 7.32 7.11 1ui0A1 PHE 128 H -0.05 0.34 -0.21 -0.55 8.34 7.87 1ui0A1 PHE 128 HA -0.73 0.12 0.58 -0.75 4.62 3.84 1ui0A1 PHE 128 HB2 -0.16 0.03 -0.01 -0.04 3.15 2.97 1ui0A1 PHE 128 HB3 -0.21 0.01 -0.06 -0.04 3.06 2.75 1ui0A1 PHE 128 HD2 -0.96 0.08 -0.08 -0.04 7.28 6.28 1ui0A1 PHE 128 HE2 -0.64 -0.02 -0.13 -0.04 7.38 6.55 1ui0A1 PHE 128 HZ -0.24 -0.01 -0.16 -0.04 7.32 6.87 1ui0A1 LEU 129 H -0.04 0.42 -0.16 -0.55 8.37 8.06 1ui0A1 LEU 129 HA 0.04 0.17 0.74 -0.75 4.35 4.55 1ui0A1 LEU 129 HB2 -0.13 0.14 0.04 -0.04 1.64 1.64 1ui0A1 LEU 129 HB3 -0.14 -0.07 0.02 -0.04 1.64 1.42 1ui0A1 LEU 129 HG -0.57 0.00 0.00 -0.04 1.64 1.04 1ui0A1 LEU 129 HD13 -0.23 0.04 -0.22 -0.04 0.93 0.48 1ui0A1 LEU 129 HD23 -0.74 -0.02 -0.09 -0.04 0.89 -0.01 1ui0A1 GLY 130 H -0.06 0.28 -0.37 -0.55 8.43 7.73 1ui0A1 GLY 130 HA2 -0.03 0.03 0.26 -0.51 4.01 3.76 1ui0A1 GLY 130 HA3 0.03 0.05 0.38 -0.51 4.01 3.96 1ui0A1 GLU 131 H -0.03 0.27 -0.24 -0.55 8.60 8.06 1ui0A1 GLU 131 HA -0.01 0.03 0.48 -0.75 4.29 4.04 1ui0A1 GLU 131 HB2 -0.00 -0.09 0.08 -0.04 2.09 2.03 1ui0A1 GLU 131 HB3 0.00 0.14 -0.17 -0.04 1.99 1.92 1ui0A1 GLU 131 HG2 -0.01 0.13 -0.26 -0.04 2.34 2.15 1ui0A1 GLU 131 HG3 -0.02 0.02 -0.41 -0.04 2.34 1.90 1ui0A1 LYS 132 H -0.01 0.11 0.10 -0.55 8.42 8.07 1ui0A1 LYS 132 HA -0.02 0.01 0.47 -0.75 4.32 4.03 1ui0A1 LYS 132 HB2 -0.01 -0.00 0.11 -0.04 1.87 1.93 1ui0A1 LYS 132 HB3 -0.01 0.01 0.11 -0.04 1.79 1.86 1ui0A1 LYS 132 HG2 -0.01 0.01 -0.19 -0.04 1.46 1.23 1ui0A1 LYS 132 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.42 1ui0A1 LYS 132 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 1ui0A1 LYS 132 HD3 -0.01 0.00 0.00 -0.04 1.68 1.64 1ui0A1 LYS 132 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.87 1ui0A1 LYS 132 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1ui0A1 VAL 133 H -0.03 0.15 0.20 -0.55 8.24 8.01 1ui0A1 VAL 133 HA -0.03 0.22 0.80 -0.75 4.13 4.37 1ui0A1 VAL 133 HB -0.07 -0.02 -0.08 -0.04 2.12 1.91 1ui0A1 VAL 133 HG13 -0.08 0.09 -0.33 -0.04 0.97 0.61 1ui0A1 VAL 133 HG23 -0.08 -0.01 -0.22 -0.04 0.95 0.60 1ui0A1 SER 134 H -0.02 0.27 0.08 -0.55 8.46 8.24 1ui0A1 SER 134 HA -0.02 0.11 0.75 -0.75 4.49 4.57 1ui0A1 SER 134 HB2 -0.01 0.11 0.07 -0.04 3.95 4.08 1ui0A1 SER 134 HB3 -0.01 0.08 0.18 -0.04 3.93 4.14 1ui0A1 ILE 135 H -0.03 0.18 0.13 -0.55 8.25 7.99 1ui0A1 ILE 135 HA -0.07 0.16 0.26 -0.75 4.18 3.78 1ui0A1 ILE 135 HB -0.01 -0.05 0.04 -0.04 1.89 1.83 1ui0A1 ILE 135 HG12 0.11 -0.17 -0.05 -0.04 1.49 1.33 1ui0A1 ILE 135 HG13 -0.02 0.06 -0.23 -0.04 1.21 0.98 1ui0A1 ILE 135 HG23 0.03 0.01 0.03 -0.04 0.93 0.96 1ui0A1 ILE 135 HD13 -0.08 0.07 -0.26 -0.04 0.88 0.57 1ui0A1 THR 136 H 0.04 0.04 -0.20 -0.55 8.28 7.62 1ui0A1 THR 136 HA 0.13 0.09 0.31 -0.75 4.39 4.17 1ui0A1 THR 136 HB 0.15 0.11 0.02 -0.04 4.32 4.56 1ui0A1 THR 136 HG23 0.18 -0.02 0.02 -0.04 1.22 1.36 1ui0A1 LYS 137 H -0.01 0.04 -0.40 -0.55 8.42 7.49 1ui0A1 LYS 137 HA -0.02 0.19 0.63 -0.75 4.32 4.37 1ui0A1 LYS 137 HB2 -0.01 -0.02 0.10 -0.04 1.87 1.90 1ui0A1 LYS 137 HB3 0.01 0.06 0.01 -0.04 1.79 1.83 1ui0A1 LYS 137 HG2 0.01 0.07 -0.04 -0.04 1.46 1.46 1ui0A1 LYS 137 HG3 0.01 -0.15 -0.05 -0.04 1.46 1.24 1ui0A1 LYS 137 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1ui0A1 LYS 137 HD3 0.01 -0.05 0.01 -0.04 1.68 1.61 1ui0A1 LYS 137 HE2 0.01 0.05 -0.01 -0.04 2.99 3.00 1ui0A1 LYS 137 HE3 0.01 0.02 -0.01 -0.04 2.99 2.98 1ui0A1 VAL 138 H -0.07 0.21 -0.09 -0.55 8.24 7.74 1ui0A1 VAL 138 HA 0.05 0.24 0.78 -0.75 4.13 4.45 1ui0A1 VAL 138 HB -0.16 0.06 0.01 -0.04 2.12 1.98 1ui0A1 VAL 138 HG13 -0.04 -0.00 -0.10 -0.04 0.97 0.78 1ui0A1 VAL 138 HG23 -0.14 0.00 -0.20 -0.04 0.95 0.57 1ui0A1 ARG 139 H -0.22 0.27 -0.19 -0.55 8.46 7.77 1ui0A1 ARG 139 HA -0.39 0.12 0.22 -0.75 4.34 3.53 1ui0A1 ARG 139 HB2 -0.59 -0.08 -0.03 -0.04 1.90 1.16 1ui0A1 ARG 139 HB3 -0.54 -0.09 -0.10 -0.04 1.80 1.02 1ui0A1 ARG 139 HG2 -0.64 -0.03 0.02 -0.04 1.67 0.98 1ui0A1 ARG 139 HG3 -0.36 0.10 -0.09 -0.04 1.67 1.28 1ui0A1 ARG 139 HD2 -1.51 -0.18 -0.08 -0.04 3.22 1.41 1ui0A1 ARG 139 HD3 -0.60 -0.01 -0.06 -0.04 3.22 2.51 1ui0A1 GLY 140 H -0.84 0.60 0.26 -0.55 8.43 7.90 1ui0A1 GLY 140 HA2 -0.95 -0.02 0.32 -0.51 4.01 2.84 1ui0A1 GLY 140 HA3 -0.34 0.01 0.39 -0.51 4.01 3.56 1ui0A1 LYS 141 H -0.60 0.30 -0.11 -0.55 8.42 7.46 1ui0A1 LYS 141 HA -0.13 0.10 0.90 -0.75 4.32 4.43 1ui0A1 LYS 141 HB2 -0.05 0.13 -0.02 -0.04 1.87 1.88 1ui0A1 LYS 141 HB3 -0.23 -0.03 0.01 -0.04 1.79 1.49 1ui0A1 LYS 141 HG2 -0.08 -0.05 -0.08 -0.04 1.46 1.20 1ui0A1 LYS 141 HG3 -0.15 0.06 -0.55 -0.04 1.46 0.78 1ui0A1 LYS 141 HD2 -0.01 0.06 -0.02 -0.04 1.69 1.67 1ui0A1 LYS 141 HD3 -0.04 -0.10 -0.02 -0.04 1.68 1.47 1ui0A1 LYS 141 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.94 1ui0A1 LYS 141 HE3 -0.04 -0.11 -0.03 -0.04 2.99 2.77 1ui0A1 TRP 142 H 0.14 0.09 0.16 -0.55 7.97 7.81 1ui0A1 TRP 142 HA 0.20 0.31 0.95 -0.75 4.62 5.32 1ui0A1 TRP 142 HB2 -0.00 -0.07 0.16 -0.04 3.23 3.27 1ui0A1 TRP 142 HB3 0.04 0.06 0.02 -0.04 3.23 3.31 1ui0A1 TRP 142 HD1 0.08 -0.03 0.01 -0.04 7.22 7.24 1ui0A1 TRP 142 HE1 -0.14 -0.01 -0.08 -0.04 10.20 9.94 1ui0A1 TRP 142 HE3 0.13 0.07 -0.08 -0.04 7.59 7.67 1ui0A1 TRP 142 HZ2 -0.50 0.05 -0.16 -0.04 7.44 6.80 1ui0A1 TRP 142 HZ3 0.02 -0.00 -0.27 -0.04 7.13 6.84 1ui0A1 TRP 142 HH2 -0.21 0.00 -0.11 -0.04 7.19 6.82 1ui0A1 TYR 143 H 0.45 0.76 0.47 -0.55 8.29 9.42 1ui0A1 TYR 143 HA 0.16 0.12 0.81 -0.75 4.56 4.89 1ui0A1 TYR 143 HB2 0.11 0.02 0.02 -0.04 3.06 3.17 1ui0A1 TYR 143 HB3 0.13 -0.04 0.16 -0.04 2.98 3.18 1ui0A1 TYR 143 HD2 0.01 0.10 -0.03 -0.04 7.15 7.19 1ui0A1 TYR 143 HE2 -0.06 0.09 -0.03 -0.04 6.85 6.81 1ui0A1 GLU 144 H 0.32 0.26 0.21 -0.55 8.60 8.84 1ui0A1 GLU 144 HA 0.27 0.34 0.87 -0.75 4.29 5.02 1ui0A1 GLU 144 HB2 0.15 0.03 -0.25 -0.04 2.09 1.99 1ui0A1 GLU 144 HB3 0.15 -0.05 -0.00 -0.04 1.99 2.05 1ui0A1 GLU 144 HG2 0.14 -0.22 -0.21 -0.04 2.34 2.01 1ui0A1 GLU 144 HG3 0.14 0.15 -0.30 -0.04 2.34 2.30 1ui0A1 TRP 145 H 0.36 0.74 0.17 -0.55 7.97 8.69 1ui0A1 TRP 145 HA 0.17 0.09 0.78 -0.75 4.62 4.90 1ui0A1 TRP 145 HB2 0.17 0.20 -0.06 -0.04 3.23 3.50 1ui0A1 TRP 145 HB3 0.16 0.01 0.05 -0.04 3.23 3.41 1ui0A1 TRP 145 HD1 -0.05 0.17 0.08 -0.04 7.22 7.38 1ui0A1 TRP 145 HE1 -0.51 -0.00 -0.01 -0.04 10.20 9.64 1ui0A1 TRP 145 HE3 0.11 0.02 -0.12 -0.04 7.59 7.56 1ui0A1 TRP 145 HZ2 -0.30 -0.04 -0.07 -0.04 7.44 6.99 1ui0A1 TRP 145 HZ3 0.12 0.06 -0.10 -0.04 7.13 7.16 1ui0A1 TRP 145 HH2 0.06 -0.02 -0.07 -0.04 7.19 7.12 1ui0A1 HIS 146 H 0.01 0.16 0.09 -0.55 8.41 8.13 1ui0A1 HIS 146 HA -0.30 0.00 0.32 -0.75 4.63 3.90 1ui0A1 HIS 146 HB2 -0.74 0.19 -0.13 -0.04 3.26 2.54 1ui0A1 HIS 146 HB3 -0.40 0.03 0.18 -0.04 3.20 2.97 1ui0A1 HIS 146 HD2 -0.58 0.03 -0.02 -0.04 6.97 6.35 1ui0A1 HIS 146 HE1 -0.51 0.01 0.00 -0.04 7.75 7.21 1ui0A1 GLY 147 H 0.05 0.00 -0.25 -0.55 8.43 7.69 1ui0A1 GLY 147 HA2 0.04 -0.05 0.23 -0.51 4.01 3.72 1ui0A1 GLY 147 HA3 0.03 0.11 0.44 -0.51 4.01 4.08 1ui0A1 ILE 148 H 0.21 0.27 -0.50 -0.55 8.25 7.69 1ui0A1 ILE 148 HA 0.13 0.25 0.90 -0.75 4.18 4.70 1ui0A1 ILE 148 HB 0.39 0.00 0.00 -0.04 1.89 2.25 1ui0A1 ILE 148 HG12 0.16 0.15 -0.11 -0.04 1.49 1.64 1ui0A1 ILE 148 HG13 0.21 0.04 -0.27 -0.04 1.21 1.14 1ui0A1 ILE 148 HG23 0.15 0.03 -0.37 -0.04 0.93 0.69 1ui0A1 ILE 148 HD13 0.36 -0.03 -0.10 -0.04 0.88 1.07 1ui0A1 LYS 149 H 0.12 0.49 0.22 -0.55 8.42 8.70 1ui0A1 LYS 149 HA 0.25 0.11 0.64 -0.75 4.32 4.57 1ui0A1 LYS 149 HB2 0.18 0.09 0.27 -0.04 1.87 2.37 1ui0A1 LYS 149 HB3 0.32 -0.05 0.05 -0.04 1.79 2.07 1ui0A1 LYS 149 HG2 -0.04 -0.05 0.04 -0.04 1.46 1.37 1ui0A1 LYS 149 HG3 0.00 0.06 0.13 -0.04 1.46 1.61 1ui0A1 LYS 149 HD2 -0.18 0.07 0.02 -0.04 1.69 1.56 1ui0A1 LYS 149 HD3 -0.61 -0.06 -0.01 -0.04 1.68 0.96 1ui0A1 LYS 149 HE2 -0.12 0.04 0.03 -0.04 2.99 2.89 1ui0A1 LYS 149 HE3 -0.26 0.01 -0.01 -0.04 2.99 2.69 1ui0A1 VAL 150 H 0.42 0.66 0.28 -0.55 8.24 9.04 1ui0A1 VAL 150 HA 0.10 0.32 1.00 -0.75 4.13 4.80 1ui0A1 VAL 150 HB 0.26 -0.13 -0.17 -0.04 2.12 2.05 1ui0A1 VAL 150 HG13 -0.03 -0.01 -0.22 -0.04 0.97 0.68 1ui0A1 VAL 150 HG23 0.12 0.05 -0.28 -0.04 0.95 0.79 1ui0A1 PHE 151 H 0.02 0.57 0.22 -0.55 8.34 8.60 1ui0A1 PHE 151 HA -0.40 0.39 0.96 -0.75 4.62 4.81 1ui0A1 PHE 151 HB2 -1.54 -0.01 -0.22 -0.04 3.15 1.35 1ui0A1 PHE 151 HB3 -0.50 -0.06 0.09 -0.04 3.06 2.55 1ui0A1 PHE 151 HD2 -1.42 -0.02 -0.24 -0.04 7.28 5.55 1ui0A1 PHE 151 HE2 -0.51 -0.01 -0.20 -0.04 7.38 6.62 1ui0A1 PHE 151 HZ -0.27 0.01 -0.02 -0.04 7.32 7.01 1ui0A1 PRO 152 HA -0.16 0.20 0.57 -0.51 4.44 4.54 1ui0A1 PRO 152 HB2 -0.25 -0.02 -0.25 -0.04 2.28 1.72 1ui0A1 PRO 152 HB3 -0.16 -0.08 -0.02 -0.04 2.02 1.71 1ui0A1 PRO 152 HG2 -0.28 0.04 -0.06 -0.04 2.03 1.70 1ui0A1 PRO 152 HG3 -0.16 -0.01 -0.05 -0.04 2.03 1.78 1ui0A1 PRO 152 HD2 -0.20 0.30 0.26 -0.04 3.68 4.00 1ui0A1 PRO 152 HD3 0.02 0.20 -0.09 -0.04 3.65 3.74 1ui0A1 MET 153 H -0.12 0.59 0.37 -0.55 8.47 8.76 1ui0A1 MET 153 HA -0.30 0.07 0.73 -0.75 4.52 4.26 1ui0A1 MET 153 HB2 -0.06 0.02 -0.03 -0.04 2.15 2.04 1ui0A1 MET 153 HB3 -0.03 -0.02 0.08 -0.04 2.03 2.01 1ui0A1 MET 153 HG2 -0.12 -0.05 0.03 -0.04 2.63 2.44 1ui0A1 MET 153 HG3 -0.11 0.20 -0.47 -0.04 2.56 2.14 1ui0A1 MET 153 HE3 0.04 -0.02 -0.01 -0.04 2.10 2.07 1ui0A1 PHE 154 H -0.10 0.18 0.10 -0.55 8.34 7.97 1ui0A1 PHE 154 HA 0.01 -0.05 0.49 -0.75 4.62 4.32 1ui0A1 PHE 154 HB2 0.10 0.07 0.03 -0.04 3.15 3.31 1ui0A1 PHE 154 HB3 0.25 0.01 -0.06 -0.04 3.06 3.22 1ui0A1 PHE 154 HD2 0.01 -0.01 0.01 -0.04 7.28 7.25 1ui0A1 PHE 154 HE2 -0.01 -0.04 -0.12 -0.04 7.38 7.18 1ui0A1 PHE 154 HZ 0.07 0.06 -0.02 -0.04 7.32 7.40 1ui0A1 HIS 155 H 0.33 0.03 0.19 -0.55 8.41 8.42 1ui0A1 HIS 155 HA 0.13 0.24 0.50 -0.75 4.63 4.74 1ui0A1 HIS 155 HB2 0.10 0.00 0.03 -0.04 3.26 3.36 1ui0A1 HIS 155 HB3 0.13 -0.12 0.15 -0.04 3.20 3.32 1ui0A1 HIS 155 HD2 0.12 0.22 0.09 -0.04 6.97 7.36 1ui0A1 HIS 155 HE1 0.18 -0.03 0.04 -0.04 7.75 7.90 1ui0A1 PRO 156 HA 0.11 0.14 0.38 -0.51 4.44 4.55 1ui0A1 PRO 156 HB2 0.12 -0.12 0.07 -0.04 2.28 2.30 1ui0A1 PRO 156 HB3 0.03 0.10 0.08 -0.04 2.02 2.19 1ui0A1 PRO 156 HG2 -0.29 0.07 0.05 -0.04 2.03 1.82 1ui0A1 PRO 156 HG3 -0.09 0.16 0.03 -0.04 2.03 2.08 1ui0A1 PRO 156 HD2 -0.55 0.00 0.19 -0.04 3.68 3.28 1ui0A1 PRO 156 HD3 -0.22 0.30 0.24 -0.04 3.65 3.92 1ui0A1 ALA 157 H 0.83 0.10 -0.28 -0.55 8.40 8.51 1ui0A1 ALA 157 HA 0.14 0.07 0.42 -0.75 4.34 4.21 1ui0A1 ALA 157 HB3 0.08 0.01 0.05 -0.04 1.41 1.51 1ui0A1 TYR 158 H 0.30 0.23 -0.26 -0.55 8.29 8.01 1ui0A1 TYR 158 HA -0.04 0.08 0.45 -0.75 4.56 4.30 1ui0A1 TYR 158 HB2 -0.02 -0.10 0.14 -0.04 3.06 3.03 1ui0A1 TYR 158 HB3 -0.03 0.19 0.13 -0.04 2.98 3.23 1ui0A1 TYR 158 HD2 -0.45 -0.00 -0.00 -0.04 7.15 6.66 1ui0A1 TYR 158 HE2 -0.78 0.04 0.00 -0.04 6.85 6.07 1ui0A1 LEU 159 H 0.08 0.23 -0.30 -0.55 8.37 7.83 1ui0A1 LEU 159 HA -0.23 0.12 0.33 -0.75 4.35 3.82 1ui0A1 LEU 159 HB2 0.05 0.10 0.09 -0.04 1.64 1.83 1ui0A1 LEU 159 HB3 -0.00 0.04 -0.12 -0.04 1.64 1.51 1ui0A1 LEU 159 HG 0.03 -0.06 -0.28 -0.04 1.64 1.29 1ui0A1 LEU 159 HD13 0.15 0.02 -0.22 -0.04 0.93 0.84 1ui0A1 LEU 159 HD23 0.10 0.01 -0.10 -0.04 0.89 0.86 1ui0A1 LEU 160 H 0.01 0.29 -0.25 -0.55 8.37 7.88 1ui0A1 LEU 160 HA -0.03 0.09 0.39 -0.75 4.35 4.05 1ui0A1 LEU 160 HB2 0.02 0.03 0.11 -0.04 1.64 1.76 1ui0A1 LEU 160 HB3 0.00 -0.01 -0.00 -0.04 1.64 1.59 1ui0A1 LEU 160 HG 0.04 0.15 -0.02 -0.04 1.64 1.78 1ui0A1 LEU 160 HD13 0.05 -0.02 -0.23 -0.04 0.93 0.68 1ui0A1 LEU 160 HD23 0.01 0.02 -0.06 -0.04 0.89 0.81 1ui0A1 ARG 161 H -0.06 0.33 -0.26 -0.55 8.46 7.93 1ui0A1 ARG 161 HA -0.04 0.05 0.52 -0.75 4.34 4.11 1ui0A1 ARG 161 HB2 -0.06 0.04 0.12 -0.04 1.90 1.97 1ui0A1 ARG 161 HB3 -0.03 -0.04 0.08 -0.04 1.80 1.76 1ui0A1 ARG 161 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.61 1ui0A1 ARG 161 HG3 0.01 0.22 0.08 -0.04 1.67 1.94 1ui0A1 ARG 161 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 1ui0A1 ARG 161 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.12 1ui0A1 ASN 162 H -0.23 0.30 -0.45 -0.55 8.53 7.60 1ui0A1 ASN 162 HA -0.15 0.12 0.78 -0.75 4.76 4.76 1ui0A1 ASN 162 HB2 -0.66 0.04 0.23 -0.04 2.88 2.44 1ui0A1 ASN 162 HB3 -0.29 -0.09 0.18 -0.04 2.79 2.55 1ui0A1 ASN 162 HD21 -0.09 -0.06 -0.07 -0.04 7.03 6.76 1ui0A1 ASN 162 HD22 -0.55 0.32 0.03 -0.04 7.74 7.51 1ui0A1 PRO 163 HA -0.07 0.16 0.51 -0.51 4.44 4.52 1ui0A1 PRO 163 HB2 -0.04 -0.06 0.12 -0.04 2.28 2.27 1ui0A1 PRO 163 HB3 -0.05 0.07 0.10 -0.04 2.02 2.11 1ui0A1 PRO 163 HG2 -0.05 -0.06 -0.08 -0.04 2.03 1.81 1ui0A1 PRO 163 HG3 -0.04 0.04 0.01 -0.04 2.03 2.00 1ui0A1 PRO 163 HD2 -0.07 0.07 -0.01 -0.04 3.68 3.62 1ui0A1 PRO 163 HD3 -0.08 0.28 -0.52 -0.04 3.65 3.29 1ui0A1 SER 164 H -0.07 0.10 -0.45 -0.55 8.46 7.49 1ui0A1 SER 164 HA -0.03 0.01 0.36 -0.75 4.49 4.08 1ui0A1 SER 164 HB2 -0.04 0.05 0.09 -0.04 3.95 4.01 1ui0A1 SER 164 HB3 -0.03 0.02 0.09 -0.04 3.93 3.96 1ui0A1 ARG 165 H -0.02 0.10 0.21 -0.55 8.46 8.20 1ui0A1 ARG 165 HA -0.01 0.17 0.82 -0.75 4.34 4.56 1ui0A1 ARG 165 HB2 -0.03 -0.03 0.07 -0.04 1.90 1.87 1ui0A1 ARG 165 HB3 -0.04 0.01 0.14 -0.04 1.80 1.87 1ui0A1 ARG 165 HG2 -0.03 0.08 0.00 -0.04 1.67 1.68 1ui0A1 ARG 165 HG3 -0.03 -0.02 0.02 -0.04 1.67 1.60 1ui0A1 ARG 165 HD2 -0.02 0.05 -0.05 -0.04 3.22 3.15 1ui0A1 ARG 165 HD3 -0.04 0.02 -0.03 -0.04 3.22 3.14 1ui0A1 ALA 166 H -0.00 -0.07 -0.08 -0.55 8.40 7.70 1ui0A1 ALA 166 HA -0.01 0.12 0.39 -0.75 4.34 4.08 1ui0A1 ALA 166 HB3 0.01 0.01 0.05 -0.04 1.41 1.45 1ui0A1 PRO 167 HA 0.10 0.02 0.50 -0.51 4.44 4.54 1ui0A1 PRO 167 HB2 0.07 0.02 0.09 -0.04 2.28 2.42 1ui0A1 PRO 167 HB3 0.10 0.05 0.09 -0.04 2.02 2.21 1ui0A1 PRO 167 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 1ui0A1 PRO 167 HG3 -0.03 0.08 0.10 -0.04 2.03 2.13 1ui0A1 PRO 167 HD2 0.02 0.09 0.20 -0.04 3.68 3.95 1ui0A1 PRO 167 HD3 -0.01 0.12 0.22 -0.04 3.65 3.93 1ui0A1 GLY 168 H 0.81 0.12 0.17 -0.55 8.43 8.99 1ui0A1 GLY 168 HA2 0.09 0.02 0.31 -0.51 4.01 3.92 1ui0A1 GLY 168 HA3 0.11 0.13 0.49 -0.51 4.01 4.22 1ui0A1 SER 169 H 0.19 0.32 -0.23 -0.55 8.46 8.19 1ui0A1 SER 169 HA 0.07 0.13 0.41 -0.75 4.49 4.35 1ui0A1 SER 169 HB2 0.02 0.05 0.06 -0.04 3.95 4.03 1ui0A1 SER 169 HB3 0.05 0.01 -0.14 -0.04 3.93 3.80 1ui0A1 PRO 170 HA 0.31 0.06 0.39 -0.51 4.44 4.69 1ui0A1 PRO 170 HB2 -0.21 0.13 0.10 -0.04 2.28 2.26 1ui0A1 PRO 170 HB3 -0.39 -0.07 0.03 -0.04 2.02 1.55 1ui0A1 PRO 170 HG2 -0.53 0.10 0.12 -0.04 2.03 1.68 1ui0A1 PRO 170 HG3 -0.19 0.01 0.09 -0.04 2.03 1.90 1ui0A1 PRO 170 HD2 -0.10 0.21 0.25 -0.04 3.68 4.01 1ui0A1 PRO 170 HD3 -0.03 0.13 0.22 -0.04 3.65 3.93 1ui0A1 LYS 171 H 0.04 0.28 -0.17 -0.55 8.42 8.02 1ui0A1 LYS 171 HA 0.12 0.03 0.37 -0.75 4.32 4.09 1ui0A1 LYS 171 HB2 0.05 0.16 0.07 -0.04 1.87 2.10 1ui0A1 LYS 171 HB3 0.06 0.01 -0.05 -0.04 1.79 1.76 1ui0A1 LYS 171 HG2 0.03 -0.07 -0.03 -0.04 1.46 1.34 1ui0A1 LYS 171 HG3 -0.01 0.03 0.01 -0.04 1.46 1.44 1ui0A1 LYS 171 HD2 -0.02 0.20 -0.11 -0.04 1.69 1.73 1ui0A1 LYS 171 HD3 -0.01 -0.04 -0.05 -0.04 1.68 1.54 1ui0A1 LYS 171 HE2 -0.01 -0.10 -0.10 -0.04 2.99 2.74 1ui0A1 LYS 171 HE3 -0.03 0.13 -0.08 -0.04 2.99 2.97 1ui0A1 HIS 172 H 0.22 0.13 -0.25 -0.55 8.41 7.96 1ui0A1 HIS 172 HA 0.18 0.08 0.39 -0.75 4.63 4.53 1ui0A1 HIS 172 HB2 0.08 0.13 0.07 -0.04 3.26 3.50 1ui0A1 HIS 172 HB3 0.10 0.02 0.11 -0.04 3.20 3.39 1ui0A1 HIS 172 HD2 0.25 -0.00 0.07 -0.04 6.97 7.25 1ui0A1 HIS 172 HE1 0.07 0.04 0.02 -0.04 7.75 7.83 1ui0A1 LEU 173 H 0.17 0.65 -0.18 -0.55 8.37 8.46 1ui0A1 LEU 173 HA -0.08 0.04 0.39 -0.75 4.35 3.94 1ui0A1 LEU 173 HB2 0.24 0.04 0.03 -0.04 1.64 1.90 1ui0A1 LEU 173 HB3 -0.00 0.00 -0.02 -0.04 1.64 1.58 1ui0A1 LEU 173 HG 0.09 0.07 -0.20 -0.04 1.64 1.56 1ui0A1 LEU 173 HD13 0.18 0.00 -0.07 -0.04 0.93 1.00 1ui0A1 LEU 173 HD23 -0.08 -0.01 -0.03 -0.04 0.89 0.73 1ui0A1 THR 174 H 0.21 0.47 -0.30 -0.55 8.28 8.11 1ui0A1 THR 174 HA 0.10 -0.02 0.45 -0.75 4.39 4.16 1ui0A1 THR 174 HB 0.20 0.14 0.13 -0.04 4.32 4.75 1ui0A1 THR 174 HG23 0.13 -0.02 -0.07 -0.04 1.22 1.22 1ui0A1 TRP 175 H 0.35 0.46 -0.21 -0.55 7.97 8.02 1ui0A1 TRP 175 HA 0.04 0.03 0.44 -0.75 4.62 4.38 1ui0A1 TRP 175 HB2 0.07 -0.01 0.10 -0.04 3.23 3.36 1ui0A1 TRP 175 HB3 0.13 0.15 0.19 -0.04 3.23 3.66 1ui0A1 TRP 175 HD1 0.14 -0.02 -0.03 -0.04 7.22 7.26 1ui0A1 TRP 175 HE1 0.05 -0.02 -0.04 -0.04 10.20 10.15 1ui0A1 TRP 175 HE3 0.03 -0.03 0.05 -0.04 7.59 7.60 1ui0A1 TRP 175 HZ2 0.02 -0.01 -0.02 -0.04 7.44 7.39 1ui0A1 TRP 175 HZ3 0.01 0.00 -0.32 -0.04 7.13 6.78 1ui0A1 TRP 175 HH2 0.01 0.30 -0.11 -0.04 7.19 7.34 1ui0A1 LEU 176 H 0.07 0.41 -0.14 -0.55 8.37 8.16 1ui0A1 LEU 176 HA -0.34 0.03 0.41 -0.75 4.35 3.70 1ui0A1 LEU 176 HB2 -0.09 0.13 0.16 -0.04 1.64 1.81 1ui0A1 LEU 176 HB3 -0.10 -0.01 0.05 -0.04 1.64 1.53 1ui0A1 LEU 176 HG -0.10 0.19 0.08 -0.04 1.64 1.76 1ui0A1 LEU 176 HD13 -0.23 -0.02 -0.02 -0.04 0.93 0.62 1ui0A1 LEU 176 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.78 1ui0A1 ASP 177 H -0.01 0.50 -0.16 -0.55 8.40 8.19 1ui0A1 ASP 177 HA 0.13 0.05 0.40 -0.75 4.63 4.46 1ui0A1 ASP 177 HB2 0.04 0.03 0.21 -0.04 2.71 2.95 1ui0A1 ASP 177 HB3 0.17 -0.02 0.01 -0.04 2.70 2.83 1ui0A1 ILE 178 H 0.01 0.65 -0.05 -0.55 8.25 8.31 1ui0A1 ILE 178 HA -0.02 0.00 0.36 -0.75 4.18 3.77 1ui0A1 ILE 178 HB 0.09 0.01 0.10 -0.04 1.89 2.04 1ui0A1 ILE 178 HG12 0.08 0.05 -0.16 -0.04 1.49 1.42 1ui0A1 ILE 178 HG13 0.02 -0.01 0.01 -0.04 1.21 1.19 1ui0A1 ILE 178 HG23 0.13 0.06 -0.01 -0.04 0.93 1.06 1ui0A1 ILE 178 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.78 1ui0A1 GLN 179 H -0.33 0.42 -0.35 -0.55 8.47 7.66 1ui0A1 GLN 179 HA -0.27 0.07 0.48 -0.75 4.36 3.89 1ui0A1 GLN 179 HB2 -0.43 0.16 0.16 -0.04 2.15 2.00 1ui0A1 GLN 179 HB3 -0.33 -0.06 0.04 -0.04 2.02 1.63 1ui0A1 GLN 179 HG2 -0.82 -0.00 0.04 -0.04 2.40 1.58 1ui0A1 GLN 179 HG3 -1.53 0.18 0.08 -0.04 2.39 1.08 1ui0A1 GLN 179 HE21 -0.20 -0.06 -0.01 -0.04 6.97 6.65 1ui0A1 GLN 179 HE22 -0.30 0.02 0.01 -0.04 7.69 7.38 1ui0A1 GLU 180 H -0.16 0.42 -0.18 -0.55 8.60 8.13 1ui0A1 GLU 180 HA -0.08 0.00 0.48 -0.75 4.29 3.94 1ui0A1 GLU 180 HB2 -0.04 -0.01 0.11 -0.04 2.09 2.12 1ui0A1 GLU 180 HB3 -0.19 0.19 0.19 -0.04 1.99 2.14 1ui0A1 GLU 180 HG2 0.01 0.03 -0.05 -0.04 2.34 2.29 1ui0A1 GLU 180 HG3 -0.32 -0.01 -0.25 -0.04 2.34 1.72 1ui0A1 VAL 181 H -0.22 0.42 -0.17 -0.55 8.24 7.72 1ui0A1 VAL 181 HA -0.14 0.03 0.35 -0.75 4.13 3.62 1ui0A1 VAL 181 HB -0.08 0.14 0.13 -0.04 2.12 2.26 1ui0A1 VAL 181 HG13 -0.02 -0.02 -0.18 -0.04 0.97 0.72 1ui0A1 VAL 181 HG23 -0.23 0.04 -0.06 -0.04 0.95 0.66 1ui0A1 LYS 182 H -0.08 0.51 -0.19 -0.55 8.42 8.11 1ui0A1 LYS 182 HA -0.02 -0.01 0.36 -0.75 4.32 3.89 1ui0A1 LYS 182 HB2 -0.03 0.01 0.10 -0.04 1.87 1.90 1ui0A1 LYS 182 HB3 -0.07 0.09 0.20 -0.04 1.79 1.97 1ui0A1 LYS 182 HG2 -0.01 0.20 0.07 -0.04 1.46 1.68 1ui0A1 LYS 182 HG3 -0.03 -0.08 -0.18 -0.04 1.46 1.14 1ui0A1 LYS 182 HD2 -0.01 -0.12 0.06 -0.04 1.69 1.58 1ui0A1 LYS 182 HD3 0.00 -0.01 -0.14 -0.04 1.68 1.50 1ui0A1 LYS 182 HE2 0.01 0.09 0.04 -0.04 2.99 3.10 1ui0A1 LYS 182 HE3 -0.00 -0.08 -0.00 -0.04 2.99 2.87 1ui0A1 ARG 183 H -0.07 0.49 -0.18 -0.55 8.46 8.15 1ui0A1 ARG 183 HA -0.04 0.00 0.38 -0.75 4.34 3.93 1ui0A1 ARG 183 HB2 -0.06 0.04 0.14 -0.04 1.90 1.99 1ui0A1 ARG 183 HB3 -0.04 0.10 0.17 -0.04 1.80 2.00 1ui0A1 ARG 183 HG2 -0.05 -0.00 -0.14 -0.04 1.67 1.44 1ui0A1 ARG 183 HG3 -0.04 -0.04 0.02 -0.04 1.67 1.56 1ui0A1 ARG 183 HD2 -0.04 -0.05 -0.03 -0.04 3.22 3.06 1ui0A1 ARG 183 HD3 -0.03 -0.03 -0.00 -0.04 3.22 3.12 1ui0A1 ALA 184 H -0.01 0.57 -0.15 -0.55 8.40 8.27 1ui0A1 ALA 184 HA -0.13 -0.00 0.35 -0.75 4.34 3.80 1ui0A1 ALA 184 HB3 -0.08 0.01 0.05 -0.04 1.41 1.35 1ui0A1 LEU 185 H -0.01 0.56 -0.21 -0.55 8.37 8.16 1ui0A1 LEU 185 HA -0.01 -0.00 0.39 -0.75 4.35 3.98 1ui0A1 LEU 185 HB2 0.01 0.01 0.06 -0.04 1.64 1.68 1ui0A1 LEU 185 HB3 -0.01 0.14 0.16 -0.04 1.64 1.89 1ui0A1 LEU 185 HG 0.00 0.03 -0.17 -0.04 1.64 1.46 1ui0A1 LEU 185 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 1ui0A1 LEU 185 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.78 1ui0A1 ASP 186 H -0.03 0.54 -0.14 -0.55 8.40 8.23 1ui0A1 ASP 186 HA -0.02 0.01 0.42 -0.75 4.63 4.28 1ui0A1 ASP 186 HB2 -0.03 0.12 0.14 -0.04 2.71 2.91 1ui0A1 ASP 186 HB3 -0.02 -0.09 0.06 -0.04 2.70 2.61 1ui0A1 ALA 187 H -0.05 0.30 -0.41 -0.55 8.40 7.69 1ui0A1 ALA 187 HA -0.04 0.07 0.68 -0.75 4.34 4.30 1ui0A1 ALA 187 HB3 -0.08 -0.04 0.08 -0.04 1.41 1.33 1ui0A1 LEU 188 H -0.05 0.30 -0.34 -0.55 8.37 7.74 1ui0A1 LEU 188 HA -0.06 -0.00 0.45 -0.75 4.35 3.98 1ui0A1 LEU 188 HB2 -0.02 0.09 0.15 -0.04 1.64 1.82 1ui0A1 LEU 188 HB3 -0.02 0.09 0.06 -0.04 1.64 1.72 1ui0A1 LEU 188 HG -0.05 0.23 0.08 -0.04 1.64 1.86 1ui0A1 LEU 188 HD13 0.00 -0.03 0.01 -0.04 0.93 0.87 1ui0A1 LEU 188 HD23 -0.06 -0.03 -0.00 -0.04 0.89 0.76 1ui0A1 PRO 189 HA -0.02 0.08 0.60 -0.51 4.44 4.59 1ui0A1 PRO 189 HB2 -0.02 0.05 0.11 -0.04 2.28 2.38 1ui0A1 PRO 189 HB3 -0.03 -0.04 0.13 -0.04 2.02 2.03 1ui0A1 PRO 189 HG2 -0.02 0.09 -0.04 -0.04 2.03 2.02 1ui0A1 PRO 189 HG3 -0.03 -0.04 0.07 -0.04 2.03 1.99 1ui0A1 PRO 189 HD2 -0.04 0.06 0.23 -0.04 3.68 3.88 1ui0A1 PRO 189 HD3 -0.05 0.13 0.20 -0.04 3.65 3.89 1ui0A1 PRO 190 HA -0.00 0.05 0.51 -0.51 4.44 4.49 1ui0A1 PRO 190 HB2 -0.00 0.08 0.04 -0.04 2.28 2.36 1ui0A1 PRO 190 HB3 -0.00 -0.02 0.13 -0.04 2.02 2.09 1ui0A1 PRO 190 HG2 -0.01 0.02 0.05 -0.04 2.03 2.06 1ui0A1 PRO 190 HG3 -0.01 -0.03 0.08 -0.04 2.03 2.04 1ui0A1 PRO 190 HD2 -0.01 0.04 0.23 -0.04 3.68 3.90 1ui0A1 PRO 190 HD3 -0.01 0.12 0.18 -0.04 3.65 3.89 1ui0A1 LYS 191 H 0.01 0.05 0.15 -0.55 8.42 8.07 1ui0A1 LYS 191 HA 0.01 0.10 0.45 -0.75 4.32 4.13 1ui0A1 LYS 191 HB2 0.01 -0.11 0.05 -0.04 1.87 1.78 1ui0A1 LYS 191 HB3 0.02 0.10 -0.06 -0.04 1.79 1.81 1ui0A1 LYS 191 HG2 0.02 0.05 0.07 -0.04 1.46 1.55 1ui0A1 LYS 191 HG3 0.01 -0.09 0.09 -0.04 1.46 1.43 1ui0A1 LYS 191 HD2 0.02 -0.13 0.01 -0.04 1.69 1.55 1ui0A1 LYS 191 HD3 0.02 0.11 0.04 -0.04 1.68 1.81 1ui0A1 LYS 191 HE2 0.03 -0.05 0.06 -0.04 2.99 2.99 1ui0A1 LYS 191 HE3 0.02 -0.16 -0.11 -0.04 2.99 2.70 1ui0A1 GLU 192 H 0.01 0.18 0.14 -0.55 8.60 8.38 1ui0A1 GLU 192 HA 0.00 0.01 0.56 -0.75 4.29 4.11 1ui0A1 GLU 192 HB2 0.01 0.03 0.20 -0.04 2.09 2.29 1ui0A1 GLU 192 HB3 0.00 -0.01 0.04 -0.04 1.99 1.99 1ui0A1 GLU 192 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.31 1ui0A1 GLU 192 HG3 0.00 0.06 0.08 -0.04 2.34 2.44 1ui0A1 ARG 193 H 0.01 0.10 0.09 -0.55 8.46 8.10 1ui0A1 ARG 193 HA 0.01 0.28 0.71 -0.75 4.34 4.59 1ui0A1 ARG 193 HB2 0.01 -0.03 0.05 -0.04 1.90 1.89 1ui0A1 ARG 193 HB3 0.01 -0.02 0.04 -0.04 1.80 1.79 1ui0A1 ARG 193 HG2 0.01 0.11 -0.27 -0.04 1.67 1.48 1ui0A1 ARG 193 HG3 0.01 0.18 -0.39 -0.04 1.67 1.42 1ui0A1 ARG 193 HD2 0.01 -0.06 -0.02 -0.04 3.22 3.11 1ui0A1 ARG 193 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14