============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 9 0.900 19.724 -1.900 12.948 -99.200 -91.000 TYR 10 0.840 20.894 8.648 13.789 -99.200 -91.000 TRP 15 1.040 21.147 5.469 25.350 -99.200 -91.000 TRP6 15 1.020 20.539 7.706 25.819 -99.200 -91.000 HIS 20 0.900 23.904 6.571 27.792 -99.200 -91.000 PHE 32 1.000 14.045 22.717 33.164 -99.200 -91.000 TYR 35 0.840 10.364 25.585 23.348 -99.200 -91.000 TRP 37 1.040 5.410 26.567 27.946 -99.200 -91.000 TRP6 37 1.020 6.234 28.108 26.356 -99.200 -91.000 PHE 42 1.000 11.262 19.952 36.470 -99.200 -91.000 PHE 49 1.000 15.174 27.489 36.046 -99.200 -91.000 HIS 59 0.900 13.503 15.513 35.863 -99.200 -91.000 PHE 81 1.000 9.165 4.827 28.370 -99.200 -91.000 HIS 88 0.900 6.433 11.589 33.417 -99.200 -91.000 PHE 98 1.000 5.652 13.942 28.597 -99.200 -91.000 PHE 105 1.000 17.813 14.336 24.642 -99.200 -91.000 HIS 112 0.900 28.269 14.393 20.240 -99.200 -91.000 TYR 113 0.840 26.154 12.468 16.616 -99.200 -91.000 PHE 117 1.000 20.699 15.760 14.045 -99.200 -91.000 HIS 122 0.900 16.209 17.402 12.253 -99.200 -91.000 TYR 126 0.840 9.504 15.221 14.035 -99.200 -91.000 PHE 128 1.000 14.307 7.554 21.002 -99.200 -91.000 PHE 129 1.000 14.546 12.647 21.642 -99.200 -91.000 TYR 140 0.840 -0.623 12.443 30.949 -99.200 -91.000 HIS 141 0.900 -6.340 6.292 30.827 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cg5B1 VAL 1 HA -0.04 -0.09 0.19 -0.75 4.13 3.44 1cg5B1 VAL 1 HB -0.09 -0.03 -0.02 -0.04 2.12 1.93 1cg5B1 VAL 1 HG13 -0.08 0.01 -0.15 -0.04 0.97 0.72 1cg5B1 VAL 1 HG23 -0.08 -0.01 -0.11 -0.04 0.95 0.71 1cg5B1 LYS 2 H -0.03 0.17 0.09 -0.55 8.42 8.10 1cg5B1 LYS 2 HA -0.04 0.18 0.89 -0.75 4.32 4.60 1cg5B1 LYS 2 HB2 -0.03 0.02 0.01 -0.04 1.87 1.84 1cg5B1 LYS 2 HB3 -0.03 0.07 -0.14 -0.04 1.79 1.66 1cg5B1 LYS 2 HG2 -0.02 -0.06 0.03 -0.04 1.46 1.38 1cg5B1 LYS 2 HG3 -0.02 -0.02 -0.09 -0.04 1.46 1.29 1cg5B1 LYS 2 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.60 1cg5B1 LYS 2 HD3 -0.02 0.05 -0.05 -0.04 1.68 1.62 1cg5B1 LYS 2 HE2 -0.01 0.04 -0.00 -0.04 2.99 2.98 1cg5B1 LYS 2 HE3 -0.02 -0.07 -0.02 -0.04 2.99 2.84 1cg5B1 LEU 3 H -0.04 0.22 0.12 -0.55 8.37 8.13 1cg5B1 LEU 3 HA -0.01 0.12 0.86 -0.75 4.35 4.57 1cg5B1 LEU 3 HB2 -0.04 0.02 0.06 -0.04 1.64 1.65 1cg5B1 LEU 3 HB3 -0.02 -0.04 -0.03 -0.04 1.64 1.52 1cg5B1 LEU 3 HG -0.02 0.05 -0.14 -0.04 1.64 1.50 1cg5B1 LEU 3 HD13 0.04 -0.00 -0.09 -0.04 0.93 0.83 1cg5B1 LEU 3 HD23 0.03 0.00 -0.17 -0.04 0.89 0.70 1cg5B1 SER 4 H -0.01 0.10 0.15 -0.55 8.46 8.16 1cg5B1 SER 4 HA -0.01 0.21 0.60 -0.75 4.49 4.54 1cg5B1 SER 4 HB2 0.00 -0.03 0.16 -0.04 3.95 4.05 1cg5B1 SER 4 HB3 -0.00 0.14 0.11 -0.04 3.93 4.13 1cg5B1 GLU 5 H 0.01 0.21 0.17 -0.55 8.60 8.44 1cg5B1 GLU 5 HA -0.06 0.14 0.38 -0.75 4.29 4.00 1cg5B1 GLU 5 HB2 0.03 0.07 0.16 -0.04 2.09 2.30 1cg5B1 GLU 5 HB3 0.07 -0.03 0.13 -0.04 1.99 2.12 1cg5B1 GLU 5 HG2 0.33 -0.00 -0.13 -0.04 2.34 2.49 1cg5B1 GLU 5 HG3 0.05 0.02 0.06 -0.04 2.34 2.44 1cg5B1 ASP 6 H 0.06 0.11 -0.10 -0.55 8.40 7.92 1cg5B1 ASP 6 HA 0.22 0.13 0.46 -0.75 4.63 4.69 1cg5B1 ASP 6 HB2 0.06 0.06 0.03 -0.04 2.71 2.81 1cg5B1 ASP 6 HB3 0.06 0.05 0.08 -0.04 2.70 2.85 1cg5B1 GLN 7 H 0.02 0.10 -0.39 -0.55 8.47 7.65 1cg5B1 GLN 7 HA 0.08 0.08 0.49 -0.75 4.36 4.25 1cg5B1 GLN 7 HB2 0.00 0.06 0.16 -0.04 2.15 2.33 1cg5B1 GLN 7 HB3 0.03 0.08 0.08 -0.04 2.02 2.16 1cg5B1 GLN 7 HG2 -0.00 0.05 0.05 -0.04 2.40 2.46 1cg5B1 GLN 7 HG3 0.00 -0.09 0.03 -0.04 2.39 2.29 1cg5B1 GLN 7 HE21 0.01 0.08 -0.02 -0.04 6.97 6.99 1cg5B1 GLN 7 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.60 1cg5B1 GLU 8 H -0.06 0.46 -0.15 -0.55 8.60 8.30 1cg5B1 GLU 8 HA -0.12 0.05 0.42 -0.75 4.29 3.88 1cg5B1 GLU 8 HB2 -0.30 0.13 0.14 -0.04 2.09 2.02 1cg5B1 GLU 8 HB3 -0.22 0.01 0.02 -0.04 1.99 1.75 1cg5B1 GLU 8 HG2 -0.10 -0.03 -0.03 -0.04 2.34 2.14 1cg5B1 GLU 8 HG3 -0.09 0.17 -0.16 -0.04 2.34 2.22 1cg5B1 HIS 9 H -0.10 0.40 -0.21 -0.55 8.41 7.96 1cg5B1 HIS 9 HA -0.01 0.06 0.42 -0.75 4.63 4.33 1cg5B1 HIS 9 HB2 0.03 0.05 0.15 -0.04 3.26 3.45 1cg5B1 HIS 9 HB3 0.02 -0.01 0.03 -0.04 3.20 3.20 1cg5B1 HIS 9 HD2 -0.00 0.01 0.00 -0.04 6.97 6.94 1cg5B1 HIS 9 HE1 -0.00 -0.06 -0.03 -0.04 7.75 7.61 1cg5B1 TYR 10 H 0.17 0.34 -0.31 -0.55 8.29 7.94 1cg5B1 TYR 10 HA 0.02 0.04 0.44 -0.75 4.56 4.31 1cg5B1 TYR 10 HB2 0.01 0.01 0.13 -0.04 3.06 3.16 1cg5B1 TYR 10 HB3 -0.02 0.10 0.21 -0.04 2.98 3.24 1cg5B1 TYR 10 HD2 -0.01 0.01 -0.03 -0.04 7.15 7.08 1cg5B1 TYR 10 HE2 0.03 0.02 -0.03 -0.04 6.85 6.83 1cg5B1 ILE 11 H -0.04 0.52 -0.07 -0.55 8.25 8.11 1cg5B1 ILE 11 HA -0.38 -0.00 0.36 -0.75 4.18 3.40 1cg5B1 ILE 11 HB -0.27 0.04 0.10 -0.04 1.89 1.72 1cg5B1 ILE 11 HG12 -1.91 0.00 -0.02 -0.04 1.49 -0.47 1cg5B1 ILE 11 HG13 -0.87 -0.01 -0.01 -0.04 1.21 0.28 1cg5B1 ILE 11 HG23 -0.37 0.07 0.02 -0.04 0.93 0.61 1cg5B1 ILE 11 HD13 -0.46 -0.01 -0.01 -0.04 0.88 0.36 1cg5B1 LYS 12 H -0.13 0.48 -0.20 -0.55 8.42 8.01 1cg5B1 LYS 12 HA -0.07 0.04 0.42 -0.75 4.32 3.96 1cg5B1 LYS 12 HB2 -0.01 0.06 0.13 -0.04 1.87 2.01 1cg5B1 LYS 12 HB3 0.01 -0.03 0.00 -0.04 1.79 1.74 1cg5B1 LYS 12 HG2 -0.09 0.04 0.02 -0.04 1.46 1.39 1cg5B1 LYS 12 HG3 -0.14 0.09 0.08 -0.04 1.46 1.45 1cg5B1 LYS 12 HD2 -0.12 -0.07 -0.10 -0.04 1.69 1.36 1cg5B1 LYS 12 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.59 1cg5B1 LYS 12 HE2 -0.06 -0.07 -0.01 -0.04 2.99 2.82 1cg5B1 LYS 12 HE3 -0.05 0.07 0.01 -0.04 2.99 2.98 1cg5B1 GLY 13 H -0.06 0.45 -0.24 -0.55 8.43 8.03 1cg5B1 GLY 13 HA2 0.03 0.03 0.40 -0.51 4.01 3.96 1cg5B1 GLY 13 HA3 -0.02 0.07 0.32 -0.51 4.01 3.87 1cg5B1 VAL 14 H -0.20 0.47 -0.12 -0.55 8.24 7.84 1cg5B1 VAL 14 HA 0.12 0.02 0.45 -0.75 4.13 3.96 1cg5B1 VAL 14 HB -0.14 0.14 0.14 -0.04 2.12 2.22 1cg5B1 VAL 14 HG13 0.26 -0.02 -0.12 -0.04 0.97 1.05 1cg5B1 VAL 14 HG23 -0.56 0.05 0.01 -0.04 0.95 0.41 1cg5B1 TRP 15 H 0.18 0.50 -0.20 -0.55 7.97 7.90 1cg5B1 TRP 15 HA 0.01 -0.01 0.37 -0.75 4.62 4.23 1cg5B1 TRP 15 HB2 -0.17 0.09 0.12 -0.04 3.23 3.22 1cg5B1 TRP 15 HB3 -0.07 0.10 0.01 -0.04 3.23 3.23 1cg5B1 TRP 15 HD1 -0.11 0.03 -0.03 -0.04 7.22 7.07 1cg5B1 TRP 15 HE1 -0.34 -0.03 0.02 -0.04 10.20 9.81 1cg5B1 TRP 15 HE3 -0.08 -0.00 -0.11 -0.04 7.59 7.36 1cg5B1 TRP 15 HZ2 -0.23 0.18 0.04 -0.04 7.44 7.39 1cg5B1 TRP 15 HZ3 0.12 -0.02 -0.08 -0.04 7.13 7.11 1cg5B1 TRP 15 HH2 0.05 -0.03 -0.00 -0.04 7.19 7.17 1cg5B1 LYS 16 H 0.14 0.25 -0.53 -0.55 8.42 7.72 1cg5B1 LYS 16 HA 0.05 0.06 0.60 -0.75 4.32 4.28 1cg5B1 LYS 16 HB2 0.06 0.15 0.13 -0.04 1.87 2.17 1cg5B1 LYS 16 HB3 0.04 -0.08 0.05 -0.04 1.79 1.77 1cg5B1 LYS 16 HG2 0.08 -0.06 0.00 -0.04 1.46 1.44 1cg5B1 LYS 16 HG3 0.11 0.29 0.06 -0.04 1.46 1.87 1cg5B1 LYS 16 HD2 0.05 -0.02 -0.02 -0.04 1.69 1.66 1cg5B1 LYS 16 HD3 0.04 -0.05 -0.01 -0.04 1.68 1.63 1cg5B1 LYS 16 HE2 0.06 0.03 -0.13 -0.04 2.99 2.91 1cg5B1 LYS 16 HE3 0.05 -0.06 -0.06 -0.04 2.99 2.88 1cg5B1 ASP 17 H 0.08 0.23 -0.22 -0.55 8.40 7.94 1cg5B1 ASP 17 HA 0.03 0.09 0.69 -0.75 4.63 4.69 1cg5B1 ASP 17 HB2 0.14 0.03 0.08 -0.04 2.71 2.92 1cg5B1 ASP 17 HB3 0.21 0.01 0.16 -0.04 2.70 3.05 1cg5B1 VAL 18 H -0.00 0.51 0.07 -0.55 8.24 8.27 1cg5B1 VAL 18 HA -0.24 0.13 0.66 -0.75 4.13 3.92 1cg5B1 VAL 18 HB -0.23 -0.08 -0.00 -0.04 2.12 1.77 1cg5B1 VAL 18 HG13 -0.34 0.02 -0.02 -0.04 0.97 0.58 1cg5B1 VAL 18 HG23 0.04 0.04 -0.20 -0.04 0.95 0.79 1cg5B1 ASP 19 H -0.20 0.13 0.11 -0.55 8.40 7.89 1cg5B1 ASP 19 HA -0.27 0.15 0.60 -0.75 4.63 4.35 1cg5B1 ASP 19 HB2 -0.13 0.13 0.13 -0.04 2.71 2.80 1cg5B1 ASP 19 HB3 -0.12 -0.10 0.19 -0.04 2.70 2.63 1cg5B1 HIS 20 H -0.51 0.30 0.15 -0.55 8.41 7.81 1cg5B1 HIS 20 HA -0.52 0.10 0.27 -0.75 4.63 3.72 1cg5B1 HIS 20 HB2 -0.25 -0.10 0.14 -0.04 3.26 3.01 1cg5B1 HIS 20 HB3 -0.29 0.01 -0.03 -0.04 3.20 2.85 1cg5B1 HIS 20 HD2 -1.15 -0.03 -0.07 -0.04 6.97 5.66 1cg5B1 HIS 20 HE1 -0.36 -0.03 0.02 -0.04 7.75 7.35 1cg5B1 LYS 21 H -0.02 0.13 -0.03 -0.55 8.42 7.94 1cg5B1 LYS 21 HA 0.07 0.15 0.40 -0.75 4.32 4.19 1cg5B1 LYS 21 HB2 0.03 0.05 0.05 -0.04 1.87 1.96 1cg5B1 LYS 21 HB3 -0.01 -0.03 0.07 -0.04 1.79 1.77 1cg5B1 LYS 21 HG2 0.02 -0.03 -0.26 -0.04 1.46 1.15 1cg5B1 LYS 21 HG3 0.04 0.04 -0.06 -0.04 1.46 1.44 1cg5B1 LYS 21 HD2 -0.00 -0.03 -0.05 -0.04 1.69 1.57 1cg5B1 LYS 21 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 1cg5B1 LYS 21 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1cg5B1 LYS 21 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 1cg5B1 GLN 22 H -0.04 0.08 -0.24 -0.55 8.47 7.71 1cg5B1 GLN 22 HA -0.03 0.11 0.41 -0.75 4.36 4.10 1cg5B1 GLN 22 HB2 -0.05 -0.02 0.06 -0.04 2.15 2.10 1cg5B1 GLN 22 HB3 -0.07 0.06 0.01 -0.04 2.02 1.99 1cg5B1 GLN 22 HG2 -0.04 0.04 -0.02 -0.04 2.40 2.34 1cg5B1 GLN 22 HG3 -0.04 -0.01 -0.04 -0.04 2.39 2.25 1cg5B1 GLN 22 HE21 -0.01 0.07 -0.14 -0.04 6.97 6.84 1cg5B1 GLN 22 HE22 -0.03 -0.04 -0.07 -0.04 7.69 7.51 1cg5B1 ILE 23 H -0.05 0.61 -0.06 -0.55 8.25 8.19 1cg5B1 ILE 23 HA -0.12 0.05 0.50 -0.75 4.18 3.87 1cg5B1 ILE 23 HB -0.10 -0.01 0.08 -0.04 1.89 1.82 1cg5B1 ILE 23 HG12 -0.14 -0.01 -0.07 -0.04 1.49 1.23 1cg5B1 ILE 23 HG13 -0.13 -0.03 0.05 -0.04 1.21 1.06 1cg5B1 ILE 23 HG23 0.16 0.06 -0.11 -0.04 0.93 1.00 1cg5B1 ILE 23 HD13 -0.06 0.01 -0.14 -0.04 0.88 0.65 1cg5B1 THR 24 H 0.03 0.36 -0.31 -0.55 8.28 7.81 1cg5B1 THR 24 HA -0.28 0.04 0.44 -0.75 4.39 3.84 1cg5B1 THR 24 HB 0.13 0.12 0.17 -0.04 4.32 4.70 1cg5B1 THR 24 HG23 0.21 -0.02 -0.03 -0.04 1.22 1.34 1cg5B1 ALA 25 H -0.03 0.48 -0.12 -0.55 8.40 8.18 1cg5B1 ALA 25 HA -0.02 0.05 0.42 -0.75 4.34 4.03 1cg5B1 ALA 25 HB3 -0.01 0.06 0.11 -0.04 1.41 1.53 1cg5B1 LYS 26 H -0.11 0.48 -0.22 -0.55 8.42 8.01 1cg5B1 LYS 26 HA -0.09 -0.05 0.48 -0.75 4.32 3.91 1cg5B1 LYS 26 HB2 -0.15 0.14 0.16 -0.04 1.87 1.98 1cg5B1 LYS 26 HB3 -0.11 -0.03 0.02 -0.04 1.79 1.63 1cg5B1 LYS 26 HG2 -0.06 -0.09 0.04 -0.04 1.46 1.31 1cg5B1 LYS 26 HG3 -0.07 0.17 0.09 -0.04 1.46 1.60 1cg5B1 LYS 26 HD2 -0.09 -0.00 -0.03 -0.04 1.69 1.53 1cg5B1 LYS 26 HD3 -0.07 0.00 -0.00 -0.04 1.68 1.57 1cg5B1 LYS 26 HE2 -0.05 -0.02 -0.08 -0.04 2.99 2.80 1cg5B1 LYS 26 HE3 -0.04 0.02 -0.05 -0.04 2.99 2.88 1cg5B1 ALA 27 H -0.32 0.48 -0.23 -0.55 8.40 7.78 1cg5B1 ALA 27 HA -0.27 0.03 0.33 -0.75 4.34 3.68 1cg5B1 ALA 27 HB3 -0.68 0.04 0.05 -0.04 1.41 0.78 1cg5B1 LEU 28 H -0.21 0.48 -0.28 -0.55 8.37 7.81 1cg5B1 LEU 28 HA -0.48 0.01 0.44 -0.75 4.35 3.56 1cg5B1 LEU 28 HB2 -0.14 0.13 0.17 -0.04 1.64 1.76 1cg5B1 LEU 28 HB3 -0.43 -0.04 -0.03 -0.04 1.64 1.10 1cg5B1 LEU 28 HG -0.07 0.14 0.01 -0.04 1.64 1.68 1cg5B1 LEU 28 HD13 0.10 -0.02 -0.11 -0.04 0.93 0.86 1cg5B1 LEU 28 HD23 -0.14 -0.02 -0.04 -0.04 0.89 0.64 1cg5B1 GLU 29 H -0.15 0.53 -0.06 -0.55 8.60 8.38 1cg5B1 GLU 29 HA 0.07 0.16 0.43 -0.75 4.29 4.19 1cg5B1 GLU 29 HB2 0.02 -0.05 0.16 -0.04 2.09 2.17 1cg5B1 GLU 29 HB3 -0.05 0.09 0.20 -0.04 1.99 2.18 1cg5B1 GLU 29 HG2 0.01 -0.00 -0.25 -0.04 2.34 2.06 1cg5B1 GLU 29 HG3 0.09 0.15 -0.00 -0.04 2.34 2.54 1cg5B1 ARG 30 H -0.15 0.52 -0.26 -0.55 8.46 8.01 1cg5B1 ARG 30 HA -0.10 -0.01 0.39 -0.75 4.34 3.87 1cg5B1 ARG 30 HB2 -0.11 0.06 0.12 -0.04 1.90 1.93 1cg5B1 ARG 30 HB3 -0.13 0.10 0.12 -0.04 1.80 1.85 1cg5B1 ARG 30 HG2 -0.09 -0.03 -0.06 -0.04 1.67 1.44 1cg5B1 ARG 30 HG3 -0.09 -0.04 0.06 -0.04 1.67 1.56 1cg5B1 ARG 30 HD2 -0.08 0.07 0.07 -0.04 3.22 3.25 1cg5B1 ARG 30 HD3 -0.06 -0.02 0.01 -0.04 3.22 3.11 1cg5B1 VAL 31 H -0.26 0.49 -0.20 -0.55 8.24 7.71 1cg5B1 VAL 31 HA -0.02 -0.00 0.42 -0.75 4.13 3.77 1cg5B1 VAL 31 HB -0.18 0.08 0.11 -0.04 2.12 2.10 1cg5B1 VAL 31 HG13 -0.55 0.06 -0.01 -0.04 0.97 0.42 1cg5B1 VAL 31 HG23 -0.05 -0.01 -0.10 -0.04 0.95 0.75 1cg5B1 PHE 32 H -0.36 0.56 -0.18 -0.55 8.34 7.80 1cg5B1 PHE 32 HA -0.32 0.00 0.18 -0.75 4.62 3.73 1cg5B1 PHE 32 HB2 -0.26 0.15 0.09 -0.04 3.15 3.08 1cg5B1 PHE 32 HB3 -0.76 -0.07 -0.06 -0.04 3.06 2.13 1cg5B1 PHE 32 HD2 -0.23 -0.00 -0.19 -0.04 7.28 6.82 1cg5B1 PHE 32 HE2 -0.33 0.02 -0.13 -0.04 7.38 6.90 1cg5B1 PHE 32 HZ -1.30 -0.03 -0.07 -0.04 7.32 5.88 1cg5B1 VAL 33 H -0.07 0.36 -0.31 -0.55 8.24 7.67 1cg5B1 VAL 33 HA -0.05 0.09 0.64 -0.75 4.13 4.06 1cg5B1 VAL 33 HB -0.06 0.04 0.10 -0.04 2.12 2.15 1cg5B1 VAL 33 HG13 -0.03 -0.02 -0.12 -0.04 0.97 0.76 1cg5B1 VAL 33 HG23 0.05 0.02 -0.03 -0.04 0.95 0.95 1cg5B1 VAL 34 H -0.21 0.58 0.04 -0.55 8.24 8.11 1cg5B1 VAL 34 HA -0.28 0.04 0.50 -0.75 4.13 3.64 1cg5B1 VAL 34 HB -0.54 0.06 0.12 -0.04 2.12 1.72 1cg5B1 VAL 34 HG13 -0.86 -0.03 -0.04 -0.04 0.97 0.01 1cg5B1 VAL 34 HG23 -0.19 -0.01 0.06 -0.04 0.95 0.77 1cg5B1 TYR 35 H -0.31 0.49 -0.25 -0.55 8.29 7.66 1cg5B1 TYR 35 HA -1.02 0.14 0.80 -0.75 4.56 3.73 1cg5B1 TYR 35 HB2 -0.63 0.08 0.20 -0.04 3.06 2.68 1cg5B1 TYR 35 HB3 -1.62 -0.11 0.09 -0.04 2.98 1.31 1cg5B1 TYR 35 HD2 -0.18 0.02 -0.00 -0.04 7.15 6.95 1cg5B1 TYR 35 HE2 0.03 0.00 -0.03 -0.04 6.85 6.80 1cg5B1 PRO 36 HA -0.15 0.32 0.39 -0.51 4.44 4.50 1cg5B1 PRO 36 HB2 0.16 -0.06 0.02 -0.04 2.28 2.35 1cg5B1 PRO 36 HB3 0.03 0.01 0.08 -0.04 2.02 2.09 1cg5B1 PRO 36 HG2 0.05 -0.02 0.04 -0.04 2.03 2.06 1cg5B1 PRO 36 HG3 -0.05 0.21 0.04 -0.04 2.03 2.19 1cg5B1 PRO 36 HD2 -0.05 0.01 0.06 -0.04 3.68 3.66 1cg5B1 PRO 36 HD3 -0.22 0.33 -0.73 -0.04 3.65 2.99 1cg5B1 TRP 37 H 0.05 0.13 -0.30 -0.55 7.97 7.30 1cg5B1 TRP 37 HA 0.03 0.08 0.44 -0.75 4.62 4.41 1cg5B1 TRP 37 HB2 0.03 -0.01 0.10 -0.04 3.23 3.31 1cg5B1 TRP 37 HB3 0.03 0.02 0.07 -0.04 3.23 3.32 1cg5B1 TRP 37 HD1 0.01 -0.04 -0.18 -0.04 7.22 6.97 1cg5B1 TRP 37 HE1 -0.04 -0.04 -0.08 -0.04 10.20 10.00 1cg5B1 TRP 37 HE3 0.06 -0.02 -0.01 -0.04 7.59 7.58 1cg5B1 TRP 37 HZ2 0.04 -0.01 -0.02 -0.04 7.44 7.41 1cg5B1 TRP 37 HZ3 0.09 0.06 0.04 -0.04 7.13 7.27 1cg5B1 TRP 37 HH2 0.24 0.03 0.02 -0.04 7.19 7.45 1cg5B1 THR 38 H -0.35 0.64 -0.28 -0.55 8.28 7.75 1cg5B1 THR 38 HA 0.08 0.02 0.51 -0.75 4.39 4.24 1cg5B1 THR 38 HB 0.09 -0.07 0.06 -0.04 4.32 4.36 1cg5B1 THR 38 HG23 -0.30 -0.02 0.03 -0.04 1.22 0.89 1cg5B1 THR 39 H -0.03 0.52 -0.34 -0.55 8.28 7.88 1cg5B1 THR 39 HA -0.10 0.10 0.55 -0.75 4.39 4.18 1cg5B1 THR 39 HB -0.33 -0.09 0.06 -0.04 4.32 3.91 1cg5B1 THR 39 HG23 -0.85 0.01 0.01 -0.04 1.22 0.35 1cg5B1 ARG 40 H 0.10 0.34 -0.44 -0.55 8.46 7.91 1cg5B1 ARG 40 HA 0.05 0.03 0.29 -0.75 4.34 3.96 1cg5B1 ARG 40 HB2 0.11 0.18 0.17 -0.04 1.90 2.32 1cg5B1 ARG 40 HB3 0.07 -0.03 0.08 -0.04 1.80 1.87 1cg5B1 ARG 40 HG2 0.03 0.01 -0.13 -0.04 1.67 1.53 1cg5B1 ARG 40 HG3 0.05 -0.03 0.06 -0.04 1.67 1.70 1cg5B1 ARG 40 HD2 0.04 -0.02 0.02 -0.04 3.22 3.21 1cg5B1 ARG 40 HD3 0.07 -0.00 0.05 -0.04 3.22 3.30 1cg5B1 LEU 41 H 0.00 0.16 -0.21 -0.55 8.37 7.78 1cg5B1 LEU 41 HA -0.10 0.17 0.70 -0.75 4.35 4.37 1cg5B1 LEU 41 HB2 -0.33 -0.01 -0.00 -0.04 1.64 1.26 1cg5B1 LEU 41 HB3 -0.26 0.03 0.14 -0.04 1.64 1.51 1cg5B1 LEU 41 HG -0.03 -0.10 -0.08 -0.04 1.64 1.39 1cg5B1 LEU 41 HD13 -0.05 0.06 -0.33 -0.04 0.93 0.57 1cg5B1 LEU 41 HD23 -0.05 0.04 -0.04 -0.04 0.89 0.80 1cg5B1 PHE 42 H 0.06 0.60 -0.55 -0.55 8.34 7.89 1cg5B1 PHE 42 HA -0.06 0.18 0.89 -0.75 4.62 4.88 1cg5B1 PHE 42 HB2 -0.28 0.11 0.08 -0.04 3.15 3.03 1cg5B1 PHE 42 HB3 -0.18 -0.11 0.16 -0.04 3.06 2.89 1cg5B1 PHE 42 HD2 -0.08 0.02 -0.03 -0.04 7.28 7.14 1cg5B1 PHE 42 HE2 -0.25 0.01 -0.05 -0.04 7.38 7.06 1cg5B1 PHE 42 HZ -0.37 -0.01 -0.06 -0.04 7.32 6.84 1cg5B1 SER 43 H 0.01 0.28 -0.18 -0.55 8.46 8.02 1cg5B1 SER 43 HA 0.07 0.07 0.39 -0.75 4.49 4.26 1cg5B1 SER 43 HB2 0.02 -0.01 0.09 -0.04 3.95 4.01 1cg5B1 SER 43 HB3 0.02 0.12 0.11 -0.04 3.93 4.14 1cg5B1 LYS 44 H 0.03 0.14 -0.36 -0.55 8.42 7.68 1cg5B1 LYS 44 HA 0.02 0.09 0.36 -0.75 4.32 4.04 1cg5B1 LYS 44 HB2 0.03 0.01 0.07 -0.04 1.87 1.94 1cg5B1 LYS 44 HB3 0.01 0.03 0.06 -0.04 1.79 1.84 1cg5B1 LYS 44 HG2 0.07 -0.04 -0.06 -0.04 1.46 1.39 1cg5B1 LYS 44 HG3 0.10 0.01 -0.31 -0.04 1.46 1.23 1cg5B1 LYS 44 HD2 0.05 -0.02 -0.04 -0.04 1.69 1.64 1cg5B1 LYS 44 HD3 0.00 0.04 0.00 -0.04 1.68 1.68 1cg5B1 LYS 44 HE2 0.07 0.01 -0.02 -0.04 2.99 3.01 1cg5B1 LYS 44 HE3 0.07 0.05 -0.02 -0.04 2.99 3.06 1cg5B1 LEU 45 H 0.10 0.50 -0.48 -0.55 8.37 7.94 1cg5B1 LEU 45 HA 0.03 0.04 0.51 -0.75 4.35 4.18 1cg5B1 LEU 45 HB2 0.17 0.12 0.03 -0.04 1.64 1.91 1cg5B1 LEU 45 HB3 0.01 0.04 -0.00 -0.04 1.64 1.65 1cg5B1 LEU 45 HG 0.19 0.02 0.01 -0.04 1.64 1.82 1cg5B1 LEU 45 HD13 -0.19 0.02 -0.07 -0.04 0.93 0.65 1cg5B1 LEU 45 HD23 0.10 -0.00 -0.14 -0.04 0.89 0.81 1cg5B1 GLN 46 H -0.00 0.48 -0.29 -0.55 8.47 8.12 1cg5B1 GLN 46 HA -0.05 0.10 0.30 -0.75 4.36 3.97 1cg5B1 GLN 46 HB2 -0.07 0.11 0.03 -0.04 2.15 2.18 1cg5B1 GLN 46 HB3 -0.06 -0.03 0.20 -0.04 2.02 2.09 1cg5B1 GLN 46 HG2 -0.02 0.01 -0.01 -0.04 2.40 2.33 1cg5B1 GLN 46 HG3 -0.02 0.17 -0.34 -0.04 2.39 2.17 1cg5B1 GLN 46 HE21 -0.01 -0.05 -0.00 -0.04 6.97 6.87 1cg5B1 GLN 46 HE22 -0.01 0.07 -0.00 -0.04 7.69 7.71 1cg5B1 GLY 47 H -0.25 0.10 -0.29 -0.55 8.43 7.45 1cg5B1 GLY 47 HA2 -0.77 0.02 0.24 -0.51 4.01 2.98 1cg5B1 GLY 47 HA3 -0.31 0.13 0.50 -0.51 4.01 3.82 1cg5B1 LEU 48 H -0.39 0.48 -0.51 -0.55 8.37 7.40 1cg5B1 LEU 48 HA -0.28 0.06 0.74 -0.75 4.35 4.12 1cg5B1 LEU 48 HB2 -0.14 0.34 0.22 -0.04 1.64 2.01 1cg5B1 LEU 48 HB3 -0.09 -0.18 0.11 -0.04 1.64 1.45 1cg5B1 LEU 48 HG -0.08 -0.09 0.03 -0.04 1.64 1.47 1cg5B1 LEU 48 HD13 -0.14 0.05 -0.13 -0.04 0.93 0.68 1cg5B1 LEU 48 HD23 -0.06 0.01 0.04 -0.04 0.89 0.83 1cg5B1 PHE 49 H -0.22 0.26 0.05 -0.55 8.34 7.87 1cg5B1 PHE 49 HA 0.01 0.21 0.78 -0.75 4.62 4.87 1cg5B1 PHE 49 HB2 0.02 0.03 -0.04 -0.04 3.15 3.12 1cg5B1 PHE 49 HB3 0.16 0.02 0.07 -0.04 3.06 3.26 1cg5B1 PHE 49 HD2 -0.17 0.05 -0.19 -0.04 7.28 6.92 1cg5B1 PHE 49 HE2 -0.16 0.04 -0.09 -0.04 7.38 7.13 1cg5B1 PHE 49 HZ -0.11 0.02 -0.07 -0.04 7.32 7.12 1cg5B1 SER 50 H 0.04 0.04 -0.08 -0.55 8.46 7.92 1cg5B1 SER 50 HA 0.07 0.15 0.53 -0.75 4.49 4.49 1cg5B1 SER 50 HB2 0.01 -0.03 0.03 -0.04 3.95 3.93 1cg5B1 SER 50 HB3 0.02 -0.05 0.05 -0.04 3.93 3.90 1cg5B1 ALA 51 H 0.02 0.17 0.15 -0.55 8.40 8.19 1cg5B1 ALA 51 HA 0.02 0.17 0.24 -0.75 4.34 4.01 1cg5B1 ALA 51 HB3 -0.02 0.01 -0.04 -0.04 1.41 1.32 1cg5B1 ASN 52 H 0.01 0.01 -0.33 -0.55 8.53 7.67 1cg5B1 ASN 52 HA 0.01 0.20 0.62 -0.75 4.76 4.83 1cg5B1 ASN 52 HB2 -0.00 -0.03 -0.02 -0.04 2.88 2.79 1cg5B1 ASN 52 HB3 -0.00 0.03 0.07 -0.04 2.79 2.84 1cg5B1 ASN 52 HD21 -0.01 0.01 -0.08 -0.04 7.03 6.90 1cg5B1 ASN 52 HD22 -0.00 0.06 -0.05 -0.04 7.74 7.70 1cg5B1 ASP 53 H 0.03 0.46 -0.42 -0.55 8.40 7.92 1cg5B1 ASP 53 HA 0.01 0.06 0.53 -0.75 4.63 4.48 1cg5B1 ASP 53 HB2 0.04 0.24 0.02 -0.04 2.71 2.96 1cg5B1 ASP 53 HB3 0.01 -0.01 0.02 -0.04 2.70 2.68 1cg5B1 ILE 54 H 0.01 0.18 0.18 -0.55 8.25 8.07 1cg5B1 ILE 54 HA 0.03 0.09 0.36 -0.75 4.18 3.91 1cg5B1 ILE 54 HB 0.01 0.05 0.16 -0.04 1.89 2.07 1cg5B1 ILE 54 HG12 0.02 0.04 -0.01 -0.04 1.49 1.50 1cg5B1 ILE 54 HG13 0.04 -0.01 -0.20 -0.04 1.21 1.00 1cg5B1 ILE 54 HG23 0.01 0.01 0.07 -0.04 0.93 0.99 1cg5B1 ILE 54 HD13 0.02 0.00 0.04 -0.04 0.88 0.90 1cg5B1 GLY 55 H 0.04 0.14 -0.14 -0.55 8.43 7.91 1cg5B1 GLY 55 HA2 0.08 0.07 0.37 -0.51 4.01 4.02 1cg5B1 GLY 55 HA3 0.07 0.12 0.26 -0.51 4.01 3.96 1cg5B1 VAL 56 H 0.08 0.19 -0.25 -0.55 8.24 7.72 1cg5B1 VAL 56 HA 0.16 0.04 0.46 -0.75 4.13 4.04 1cg5B1 VAL 56 HB 0.09 0.20 0.01 -0.04 2.12 2.37 1cg5B1 VAL 56 HG13 0.09 -0.03 -0.12 -0.04 0.97 0.87 1cg5B1 VAL 56 HG23 0.20 -0.01 -0.14 -0.04 0.95 0.96 1cg5B1 GLN 57 H 0.07 0.56 -0.17 -0.55 8.47 8.39 1cg5B1 GLN 57 HA 0.05 0.01 0.38 -0.75 4.36 4.04 1cg5B1 GLN 57 HB2 0.04 0.10 0.08 -0.04 2.15 2.33 1cg5B1 GLN 57 HB3 0.03 -0.08 -0.03 -0.04 2.02 1.90 1cg5B1 GLN 57 HG2 0.03 0.21 -0.10 -0.04 2.40 2.50 1cg5B1 GLN 57 HG3 0.02 -0.02 -0.16 -0.04 2.39 2.19 1cg5B1 GLN 57 HE21 -0.00 -0.16 -0.07 -0.04 6.97 6.69 1cg5B1 GLN 57 HE22 0.01 0.74 0.11 -0.04 7.69 8.52 1cg5B1 GLN 58 H 0.09 0.52 -0.20 -0.55 8.47 8.33 1cg5B1 GLN 58 HA 0.07 0.02 0.42 -0.75 4.36 4.12 1cg5B1 GLN 58 HB2 0.12 0.11 0.14 -0.04 2.15 2.47 1cg5B1 GLN 58 HB3 0.10 -0.04 0.01 -0.04 2.02 2.05 1cg5B1 GLN 58 HG2 0.06 -0.05 0.01 -0.04 2.40 2.37 1cg5B1 GLN 58 HG3 0.06 0.27 0.08 -0.04 2.39 2.76 1cg5B1 GLN 58 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.93 1cg5B1 GLN 58 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.65 1cg5B1 HIS 59 H 0.23 0.47 -0.15 -0.55 8.41 8.42 1cg5B1 HIS 59 HA 0.14 0.04 0.49 -0.75 4.63 4.56 1cg5B1 HIS 59 HB2 0.22 0.08 0.12 -0.04 3.26 3.63 1cg5B1 HIS 59 HB3 0.13 0.07 0.09 -0.04 3.20 3.44 1cg5B1 HIS 59 HD2 0.14 0.01 -0.09 -0.04 6.97 6.98 1cg5B1 HIS 59 HE1 0.24 0.02 -0.02 -0.04 7.75 7.95 1cg5B1 ALA 60 H 0.12 0.62 -0.18 -0.55 8.40 8.42 1cg5B1 ALA 60 HA 0.05 -0.02 0.34 -0.75 4.34 3.96 1cg5B1 ALA 60 HB3 0.05 0.04 0.08 -0.04 1.41 1.54 1cg5B1 ASP 61 H 0.06 0.44 -0.35 -0.55 8.40 8.00 1cg5B1 ASP 61 HA 0.07 -0.04 0.41 -0.75 4.63 4.31 1cg5B1 ASP 61 HB2 0.05 0.12 0.14 -0.04 2.71 2.99 1cg5B1 ASP 61 HB3 0.05 0.13 0.08 -0.04 2.70 2.92 1cg5B1 LYS 62 H 0.01 0.34 -0.25 -0.55 8.42 7.96 1cg5B1 LYS 62 HA 0.03 0.03 0.45 -0.75 4.32 4.08 1cg5B1 LYS 62 HB2 -0.15 0.15 0.18 -0.04 1.87 2.01 1cg5B1 LYS 62 HB3 -0.01 -0.04 0.01 -0.04 1.79 1.71 1cg5B1 LYS 62 HG2 0.05 -0.04 0.03 -0.04 1.46 1.45 1cg5B1 LYS 62 HG3 0.06 0.21 0.12 -0.04 1.46 1.81 1cg5B1 LYS 62 HD2 0.23 -0.01 0.02 -0.04 1.69 1.89 1cg5B1 LYS 62 HD3 0.09 -0.02 0.00 -0.04 1.68 1.72 1cg5B1 LYS 62 HE2 0.08 -0.02 -0.02 -0.04 2.99 2.99 1cg5B1 LYS 62 HE3 0.13 0.01 -0.07 -0.04 2.99 3.03 1cg5B1 VAL 63 H -0.09 0.54 -0.04 -0.55 8.24 8.10 1cg5B1 VAL 63 HA 0.01 0.04 0.45 -0.75 4.13 3.88 1cg5B1 VAL 63 HB 0.06 0.05 0.11 -0.04 2.12 2.30 1cg5B1 VAL 63 HG13 0.17 -0.01 -0.11 -0.04 0.97 0.97 1cg5B1 VAL 63 HG23 -0.16 0.05 -0.00 -0.04 0.95 0.80 1cg5B1 GLN 64 H 0.14 0.66 -0.10 -0.55 8.47 8.62 1cg5B1 GLN 64 HA 0.38 0.01 0.35 -0.75 4.36 4.35 1cg5B1 GLN 64 HB2 0.38 -0.08 -0.06 -0.04 2.15 2.35 1cg5B1 GLN 64 HB3 0.28 0.08 0.01 -0.04 2.02 2.35 1cg5B1 GLN 64 HG2 0.13 -0.14 -0.14 -0.04 2.40 2.21 1cg5B1 GLN 64 HG3 0.14 0.19 0.13 -0.04 2.39 2.81 1cg5B1 GLN 64 HE21 0.12 -0.03 -0.03 -0.04 6.97 6.99 1cg5B1 GLN 64 HE22 0.10 0.08 0.06 -0.04 7.69 7.89 1cg5B1 ARG 65 H 0.13 0.41 -0.34 -0.55 8.46 8.10 1cg5B1 ARG 65 HA 0.17 0.02 0.40 -0.75 4.34 4.17 1cg5B1 ARG 65 HB2 0.06 0.18 0.15 -0.04 1.90 2.26 1cg5B1 ARG 65 HB3 0.07 -0.04 -0.02 -0.04 1.80 1.77 1cg5B1 ARG 65 HG2 0.10 -0.08 0.05 -0.04 1.67 1.70 1cg5B1 ARG 65 HG3 0.09 0.27 0.12 -0.04 1.67 2.11 1cg5B1 ARG 65 HD2 0.05 0.02 0.01 -0.04 3.22 3.26 1cg5B1 ARG 65 HD3 0.06 -0.03 0.00 -0.04 3.22 3.21 1cg5B1 ALA 66 H 0.05 0.42 -0.17 -0.55 8.40 8.16 1cg5B1 ALA 66 HA 0.03 0.03 0.45 -0.75 4.34 4.10 1cg5B1 ALA 66 HB3 -0.12 0.05 0.09 -0.04 1.41 1.39 1cg5B1 LEU 67 H 0.06 0.51 -0.17 -0.55 8.37 8.22 1cg5B1 LEU 67 HA -0.07 0.01 0.40 -0.75 4.35 3.94 1cg5B1 LEU 67 HB2 -0.07 0.13 0.13 -0.04 1.64 1.80 1cg5B1 LEU 67 HB3 -0.68 -0.05 -0.03 -0.04 1.64 0.84 1cg5B1 LEU 67 HG 0.04 0.16 -0.03 -0.04 1.64 1.77 1cg5B1 LEU 67 HD13 0.05 -0.02 -0.08 -0.04 0.93 0.84 1cg5B1 LEU 67 HD23 -0.13 -0.02 -0.04 -0.04 0.89 0.66 1cg5B1 GLY 68 H 0.07 0.51 -0.26 -0.55 8.43 8.21 1cg5B1 GLY 68 HA2 -0.33 0.00 0.41 -0.51 4.01 3.59 1cg5B1 GLY 68 HA3 0.20 0.09 0.30 -0.51 4.01 4.09 1cg5B1 GLU 69 H 0.06 0.41 -0.24 -0.55 8.60 8.29 1cg5B1 GLU 69 HA 0.04 0.01 0.38 -0.75 4.29 3.96 1cg5B1 GLU 69 HB2 0.19 0.15 0.12 -0.04 2.09 2.52 1cg5B1 GLU 69 HB3 0.13 -0.04 -0.01 -0.04 1.99 2.04 1cg5B1 GLU 69 HG2 0.07 -0.05 0.02 -0.04 2.34 2.33 1cg5B1 GLU 69 HG3 0.08 0.17 0.07 -0.04 2.34 2.62 1cg5B1 ALA 70 H -0.00 0.37 -0.37 -0.55 8.40 7.85 1cg5B1 ALA 70 HA -0.27 0.04 0.42 -0.75 4.34 3.77 1cg5B1 ALA 70 HB3 -0.26 0.03 0.06 -0.04 1.41 1.21 1cg5B1 ILE 71 H -0.24 0.55 -0.10 -0.55 8.25 7.91 1cg5B1 ILE 71 HA -0.22 -0.03 0.32 -0.75 4.18 3.49 1cg5B1 ILE 71 HB -0.51 0.10 0.11 -0.04 1.89 1.55 1cg5B1 ILE 71 HG12 -0.82 -0.09 -0.05 -0.04 1.49 0.49 1cg5B1 ILE 71 HG13 -0.47 0.11 0.03 -0.04 1.21 0.84 1cg5B1 ILE 71 HG23 -0.28 -0.02 -0.11 -0.04 0.93 0.49 1cg5B1 ILE 71 HD13 -1.44 -0.01 -0.09 -0.04 0.88 -0.69 1cg5B1 ASP 72 H -0.09 0.45 -0.35 -0.55 8.40 7.87 1cg5B1 ASP 72 HA -0.03 0.01 0.37 -0.75 4.63 4.23 1cg5B1 ASP 72 HB2 -0.01 0.11 0.04 -0.04 2.71 2.81 1cg5B1 ASP 72 HB3 -0.00 -0.07 0.02 -0.04 2.70 2.60 1cg5B1 ASP 73 H -0.09 0.39 -0.62 -0.55 8.40 7.54 1cg5B1 ASP 73 HA -0.06 0.06 0.60 -0.75 4.63 4.47 1cg5B1 ASP 73 HB2 -0.03 0.09 -0.18 -0.04 2.71 2.55 1cg5B1 ASP 73 HB3 -0.06 0.07 0.11 -0.04 2.70 2.78 1cg5B1 LEU 74 H -0.10 0.23 -0.01 -0.55 8.37 7.95 1cg5B1 LEU 74 HA -0.12 0.22 0.47 -0.75 4.35 4.17 1cg5B1 LEU 74 HB2 -0.10 -0.03 0.08 -0.04 1.64 1.55 1cg5B1 LEU 74 HB3 -0.08 -0.05 0.08 -0.04 1.64 1.55 1cg5B1 LEU 74 HG -0.14 0.18 0.07 -0.04 1.64 1.72 1cg5B1 LEU 74 HD13 -0.17 -0.03 0.05 -0.04 0.93 0.74 1cg5B1 LEU 74 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.75 1cg5B1 LYS 75 H -0.08 0.07 -0.34 -0.55 8.42 7.52 1cg5B1 LYS 75 HA -0.07 0.21 0.78 -0.75 4.32 4.48 1cg5B1 LYS 75 HB2 -0.05 0.01 0.05 -0.04 1.87 1.83 1cg5B1 LYS 75 HB3 -0.05 0.03 0.11 -0.04 1.79 1.84 1cg5B1 LYS 75 HG2 -0.06 0.05 -0.04 -0.04 1.46 1.37 1cg5B1 LYS 75 HG3 -0.06 -0.04 -0.03 -0.04 1.46 1.28 1cg5B1 LYS 75 HD2 -0.04 0.01 0.01 -0.04 1.69 1.63 1cg5B1 LYS 75 HD3 -0.04 0.02 0.03 -0.04 1.68 1.65 1cg5B1 LYS 75 HE2 -0.03 -0.00 0.01 -0.04 2.99 2.92 1cg5B1 LYS 75 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.92 1cg5B1 LYS 76 H -0.09 0.37 -0.21 -0.55 8.42 7.94 1cg5B1 LYS 76 HA -0.07 0.20 0.93 -0.75 4.32 4.63 1cg5B1 LYS 76 HB2 -0.05 0.08 0.07 -0.04 1.87 1.93 1cg5B1 LYS 76 HB3 -0.04 -0.06 0.19 -0.04 1.79 1.84 1cg5B1 LYS 76 HG2 -0.03 0.06 -0.05 -0.04 1.46 1.39 1cg5B1 LYS 76 HG3 -0.04 -0.09 -0.35 -0.04 1.46 0.94 1cg5B1 LYS 76 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.60 1cg5B1 LYS 76 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 1cg5B1 LYS 76 HE2 -0.02 0.00 0.00 -0.04 2.99 2.94 1cg5B1 LYS 76 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1cg5B1 VAL 77 H -0.16 0.26 -0.22 -0.55 8.24 7.56 1cg5B1 VAL 77 HA -0.35 0.12 0.32 -0.75 4.13 3.47 1cg5B1 VAL 77 HB -0.29 0.01 0.05 -0.04 2.12 1.85 1cg5B1 VAL 77 HG13 -0.82 -0.01 -0.14 -0.04 0.97 -0.04 1cg5B1 VAL 77 HG23 -0.26 0.03 0.06 -0.04 0.95 0.74 1cg5B1 GLU 78 H -0.14 0.16 -0.14 -0.55 8.60 7.93 1cg5B1 GLU 78 HA -0.09 0.10 0.38 -0.75 4.29 3.93 1cg5B1 GLU 78 HB2 -0.09 0.05 0.08 -0.04 2.09 2.09 1cg5B1 GLU 78 HB3 -0.05 -0.01 0.03 -0.04 1.99 1.91 1cg5B1 GLU 78 HG2 -0.01 -0.01 -0.13 -0.04 2.34 2.15 1cg5B1 GLU 78 HG3 -0.03 0.04 0.07 -0.04 2.34 2.38 1cg5B1 ILE 79 H -0.05 0.10 -0.27 -0.55 8.25 7.48 1cg5B1 ILE 79 HA 0.01 0.06 0.43 -0.75 4.18 3.93 1cg5B1 ILE 79 HB -0.02 0.12 0.13 -0.04 1.89 2.08 1cg5B1 ILE 79 HG12 -0.01 0.02 0.03 -0.04 1.49 1.49 1cg5B1 ILE 79 HG13 -0.02 -0.08 0.04 -0.04 1.21 1.11 1cg5B1 ILE 79 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.82 1cg5B1 ILE 79 HD13 -0.02 0.00 0.04 -0.04 0.88 0.87 1cg5B1 ASN 80 H -0.02 0.55 -0.08 -0.55 8.53 8.43 1cg5B1 ASN 80 HA 0.07 0.03 0.46 -0.75 4.76 4.56 1cg5B1 ASN 80 HB2 -0.02 0.09 0.06 -0.04 2.88 2.97 1cg5B1 ASN 80 HB3 0.13 -0.05 0.03 -0.04 2.79 2.86 1cg5B1 ASN 80 HD21 -0.02 -0.09 -0.01 -0.04 7.03 6.87 1cg5B1 ASN 80 HD22 -0.04 0.08 -0.07 -0.04 7.74 7.67 1cg5B1 PHE 81 H 0.15 0.39 -0.39 -0.55 8.34 7.94 1cg5B1 PHE 81 HA -0.03 0.10 0.85 -0.75 4.62 4.78 1cg5B1 PHE 81 HB2 -0.08 0.17 0.02 -0.04 3.15 3.22 1cg5B1 PHE 81 HB3 -0.08 -0.05 -0.02 -0.04 3.06 2.86 1cg5B1 PHE 81 HD2 -0.12 -0.01 -0.39 -0.04 7.28 6.71 1cg5B1 PHE 81 HE2 -0.14 -0.02 -0.11 -0.04 7.38 7.07 1cg5B1 PHE 81 HZ -0.13 0.16 -0.12 -0.04 7.32 7.20 1cg5B1 GLN 82 H 0.10 0.39 -0.23 -0.55 8.47 8.18 1cg5B1 GLN 82 HA 0.07 0.08 0.39 -0.75 4.36 4.15 1cg5B1 GLN 82 HB2 0.05 0.04 0.16 -0.04 2.15 2.36 1cg5B1 GLN 82 HB3 0.05 -0.03 0.02 -0.04 2.02 2.02 1cg5B1 GLN 82 HG2 0.05 0.22 0.21 -0.04 2.40 2.83 1cg5B1 GLN 82 HG3 0.04 -0.06 0.07 -0.04 2.39 2.40 1cg5B1 GLN 82 HE21 0.04 -0.08 -0.05 -0.04 6.97 6.84 1cg5B1 GLN 82 HE22 0.04 0.45 0.06 -0.04 7.69 8.21 1cg5B1 ASN 83 H 0.04 0.19 -0.14 -0.55 8.53 8.07 1cg5B1 ASN 83 HA 0.02 0.09 0.50 -0.75 4.76 4.62 1cg5B1 ASN 83 HB2 0.01 0.04 0.07 -0.04 2.88 2.96 1cg5B1 ASN 83 HB3 0.01 0.01 0.04 -0.04 2.79 2.80 1cg5B1 ASN 83 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 1cg5B1 ASN 83 HD22 0.02 0.03 0.03 -0.04 7.74 7.78 1cg5B1 LEU 84 H -0.02 0.14 -0.23 -0.55 8.37 7.71 1cg5B1 LEU 84 HA -0.01 0.03 0.40 -0.75 4.35 4.01 1cg5B1 LEU 84 HB2 -0.22 -0.01 0.10 -0.04 1.64 1.46 1cg5B1 LEU 84 HB3 -0.31 0.13 0.10 -0.04 1.64 1.52 1cg5B1 LEU 84 HG -0.09 0.02 -0.13 -0.04 1.64 1.40 1cg5B1 LEU 84 HD13 0.02 -0.01 0.04 -0.04 0.93 0.93 1cg5B1 LEU 84 HD23 -0.76 0.00 -0.02 -0.04 0.89 0.07 1cg5B1 SER 85 H 0.04 0.59 -0.20 -0.55 8.46 8.34 1cg5B1 SER 85 HA 0.15 0.09 0.55 -0.75 4.49 4.52 1cg5B1 SER 85 HB2 0.08 0.12 0.13 -0.04 3.95 4.23 1cg5B1 SER 85 HB3 0.07 0.11 0.19 -0.04 3.93 4.26 1cg5B1 GLY 86 H 0.03 0.48 -0.04 -0.55 8.43 8.35 1cg5B1 GLY 86 HA2 -0.11 0.14 0.42 -0.51 4.01 3.95 1cg5B1 GLY 86 HA3 -0.02 0.04 0.37 -0.51 4.01 3.88 1cg5B1 LYS 87 H 0.02 0.47 -0.26 -0.55 8.42 8.09 1cg5B1 LYS 87 HA -0.04 -0.00 0.42 -0.75 4.32 3.94 1cg5B1 LYS 87 HB2 -0.02 0.05 0.12 -0.04 1.87 1.97 1cg5B1 LYS 87 HB3 0.00 0.16 0.16 -0.04 1.79 2.07 1cg5B1 LYS 87 HG2 -0.06 -0.03 -0.01 -0.04 1.46 1.31 1cg5B1 LYS 87 HG3 -0.13 -0.03 -0.16 -0.04 1.46 1.11 1cg5B1 LYS 87 HD2 -0.05 -0.02 0.08 -0.04 1.69 1.66 1cg5B1 LYS 87 HD3 -0.03 -0.00 0.02 -0.04 1.68 1.62 1cg5B1 LYS 87 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.88 1cg5B1 LYS 87 HE3 -0.07 -0.01 -0.01 -0.04 2.99 2.86 1cg5B1 HIS 88 H 0.20 0.49 -0.19 -0.55 8.41 8.36 1cg5B1 HIS 88 HA 0.09 -0.04 0.47 -0.75 4.63 4.40 1cg5B1 HIS 88 HB2 0.30 0.26 0.21 -0.04 3.26 3.99 1cg5B1 HIS 88 HB3 0.46 -0.07 -0.01 -0.04 3.20 3.54 1cg5B1 HIS 88 HD2 0.37 -0.07 -0.01 -0.04 6.97 7.21 1cg5B1 HIS 88 HE1 0.00 -0.05 -0.03 -0.04 7.75 7.63 1cg5B1 GLN 89 H -0.22 0.46 -0.20 -0.55 8.47 7.96 1cg5B1 GLN 89 HA -0.37 0.05 0.48 -0.75 4.36 3.77 1cg5B1 GLN 89 HB2 -1.56 0.01 0.13 -0.04 2.15 0.68 1cg5B1 GLN 89 HB3 -0.42 0.14 0.17 -0.04 2.02 1.87 1cg5B1 GLN 89 HG2 -0.21 0.01 -0.11 -0.04 2.40 2.05 1cg5B1 GLN 89 HG3 -0.33 -0.03 0.08 -0.04 2.39 2.07 1cg5B1 GLN 89 HE21 0.01 0.46 0.03 -0.04 6.97 7.42 1cg5B1 GLN 89 HE22 -0.01 -0.06 0.02 -0.04 7.69 7.60 1cg5B1 GLU 90 H -0.12 0.43 -0.13 -0.55 8.60 8.23 1cg5B1 GLU 90 HA -0.07 0.01 0.38 -0.75 4.29 3.86 1cg5B1 GLU 90 HB2 -0.06 0.15 0.21 -0.04 2.09 2.35 1cg5B1 GLU 90 HB3 -0.05 -0.06 -0.01 -0.04 1.99 1.83 1cg5B1 GLU 90 HG2 -0.05 -0.05 0.05 -0.04 2.34 2.25 1cg5B1 GLU 90 HG3 -0.06 0.16 0.07 -0.04 2.34 2.47 1cg5B1 ILE 91 H -0.07 0.48 -0.12 -0.55 8.25 7.99 1cg5B1 ILE 91 HA -0.06 -0.01 0.46 -0.75 4.18 3.82 1cg5B1 ILE 91 HB -0.08 0.04 0.18 -0.04 1.89 1.98 1cg5B1 ILE 91 HG12 -0.09 -0.06 0.04 -0.04 1.49 1.33 1cg5B1 ILE 91 HG13 -0.11 0.26 0.10 -0.04 1.21 1.42 1cg5B1 ILE 91 HG23 -0.11 -0.03 -0.05 -0.04 0.93 0.70 1cg5B1 ILE 91 HD13 -0.25 -0.04 -0.07 -0.04 0.88 0.48 1cg5B1 GLY 92 H -0.01 0.36 -0.30 -0.55 8.43 7.94 1cg5B1 GLY 92 HA2 0.01 0.11 0.25 -0.51 4.01 3.87 1cg5B1 GLY 92 HA3 -0.00 0.10 0.81 -0.51 4.01 4.41 1cg5B1 VAL 93 H 0.12 0.44 0.14 -0.55 8.24 8.38 1cg5B1 VAL 93 HA 0.05 0.01 0.44 -0.75 4.13 3.88 1cg5B1 VAL 93 HB 0.36 0.03 0.02 -0.04 2.12 2.49 1cg5B1 VAL 93 HG13 -0.08 -0.00 -0.17 -0.04 0.97 0.68 1cg5B1 VAL 93 HG23 0.20 0.00 -0.02 -0.04 0.95 1.09 1cg5B1 ASP 94 H -0.01 0.11 0.19 -0.55 8.40 8.14 1cg5B1 ASP 94 HA -0.01 0.16 0.66 -0.75 4.63 4.68 1cg5B1 ASP 94 HB2 0.02 0.14 0.15 -0.04 2.71 2.98 1cg5B1 ASP 94 HB3 -0.01 -0.10 0.17 -0.04 2.70 2.72 1cg5B1 THR 95 H -0.21 0.25 0.16 -0.55 8.28 7.94 1cg5B1 THR 95 HA -0.73 0.12 0.32 -0.75 4.39 3.34 1cg5B1 THR 95 HB -0.10 0.03 0.04 -0.04 4.32 4.26 1cg5B1 THR 95 HG23 -0.72 0.06 0.05 -0.04 1.22 0.58 1cg5B1 GLN 96 H -0.12 0.09 -0.30 -0.55 8.47 7.60 1cg5B1 GLN 96 HA -0.04 0.10 0.41 -0.75 4.36 4.07 1cg5B1 GLN 96 HB2 -0.03 0.04 0.07 -0.04 2.15 2.19 1cg5B1 GLN 96 HB3 0.00 0.01 0.02 -0.04 2.02 2.00 1cg5B1 GLN 96 HG2 0.03 0.04 -0.03 -0.04 2.40 2.40 1cg5B1 GLN 96 HG3 0.04 -0.03 -0.14 -0.04 2.39 2.22 1cg5B1 GLN 96 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 1cg5B1 GLN 96 HE22 0.02 0.01 -0.02 -0.04 7.69 7.65 1cg5B1 ASN 97 H -0.17 0.34 -0.28 -0.55 8.53 7.87 1cg5B1 ASN 97 HA -0.05 0.01 0.34 -0.75 4.76 4.30 1cg5B1 ASN 97 HB2 -0.27 0.23 0.08 -0.04 2.88 2.88 1cg5B1 ASN 97 HB3 -0.04 -0.01 0.02 -0.04 2.79 2.72 1cg5B1 ASN 97 HD21 0.12 0.04 0.06 -0.04 7.03 7.21 1cg5B1 ASN 97 HD22 0.07 0.05 0.07 -0.04 7.74 7.89 1cg5B1 PHE 98 H -0.37 0.37 -0.43 -0.55 8.34 7.36 1cg5B1 PHE 98 HA -0.00 0.03 0.38 -0.75 4.62 4.27 1cg5B1 PHE 98 HB2 -0.06 0.17 0.11 -0.04 3.15 3.32 1cg5B1 PHE 98 HB3 -0.05 -0.05 0.01 -0.04 3.06 2.94 1cg5B1 PHE 98 HD2 -0.07 0.02 -0.01 -0.04 7.28 7.18 1cg5B1 PHE 98 HE2 -0.14 0.04 -0.14 -0.04 7.38 7.10 1cg5B1 PHE 98 HZ -0.15 0.02 -0.09 -0.04 7.32 7.06 1cg5B1 LYS 99 H 0.05 0.36 -0.15 -0.55 8.42 8.12 1cg5B1 LYS 99 HA 0.03 0.07 0.48 -0.75 4.32 4.14 1cg5B1 LYS 99 HB2 -0.00 0.17 0.15 -0.04 1.87 2.15 1cg5B1 LYS 99 HB3 0.02 -0.04 0.01 -0.04 1.79 1.74 1cg5B1 LYS 99 HG2 0.01 -0.00 0.02 -0.04 1.46 1.45 1cg5B1 LYS 99 HG3 0.03 0.03 0.05 -0.04 1.46 1.54 1cg5B1 LYS 99 HD2 0.00 0.01 -0.02 -0.04 1.69 1.65 1cg5B1 LYS 99 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 1cg5B1 LYS 99 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 1cg5B1 LYS 99 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 1cg5B1 LEU 100 H -0.07 0.35 -0.18 -0.55 8.37 7.92 1cg5B1 LEU 100 HA -0.22 0.04 0.46 -0.75 4.35 3.88 1cg5B1 LEU 100 HB2 -0.21 0.13 0.14 -0.04 1.64 1.65 1cg5B1 LEU 100 HB3 -0.64 -0.01 0.04 -0.04 1.64 0.99 1cg5B1 LEU 100 HG -0.15 0.11 -0.01 -0.04 1.64 1.54 1cg5B1 LEU 100 HD13 -0.17 -0.01 -0.04 -0.04 0.93 0.67 1cg5B1 LEU 100 HD23 -0.72 -0.00 -0.04 -0.04 0.89 0.09 1cg5B1 LEU 101 H -0.01 0.49 -0.16 -0.55 8.37 8.15 1cg5B1 LEU 101 HA -0.03 0.03 0.44 -0.75 4.35 4.04 1cg5B1 LEU 101 HB2 0.04 0.04 0.08 -0.04 1.64 1.76 1cg5B1 LEU 101 HB3 0.10 0.15 0.10 -0.04 1.64 1.94 1cg5B1 LEU 101 HG 0.20 -0.03 -0.19 -0.04 1.64 1.57 1cg5B1 LEU 101 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.77 1cg5B1 LEU 101 HD23 0.19 0.00 -0.06 -0.04 0.89 0.98 1cg5B1 GLY 102 H -0.02 0.40 -0.30 -0.55 8.43 7.97 1cg5B1 GLY 102 HA2 -0.73 -0.00 0.41 -0.51 4.01 3.18 1cg5B1 GLY 102 HA3 -0.10 0.11 0.30 -0.51 4.01 3.80 1cg5B1 GLN 103 H 0.00 0.40 -0.29 -0.55 8.47 8.04 1cg5B1 GLN 103 HA 0.13 0.01 0.40 -0.75 4.36 4.14 1cg5B1 GLN 103 HB2 0.11 0.01 0.09 -0.04 2.15 2.32 1cg5B1 GLN 103 HB3 0.08 0.19 0.18 -0.04 2.02 2.42 1cg5B1 GLN 103 HG2 0.21 0.00 -0.03 -0.04 2.40 2.55 1cg5B1 GLN 103 HG3 0.15 -0.01 -0.27 -0.04 2.39 2.23 1cg5B1 GLN 103 HE21 0.13 -0.01 -0.02 -0.04 6.97 7.03 1cg5B1 GLN 103 HE22 0.12 0.01 -0.04 -0.04 7.69 7.74 1cg5B1 THR 104 H 0.02 0.46 -0.10 -0.55 8.28 8.12 1cg5B1 THR 104 HA 0.01 0.04 0.51 -0.75 4.39 4.20 1cg5B1 THR 104 HB -0.09 -0.07 0.09 -0.04 4.32 4.21 1cg5B1 THR 104 HG23 0.07 0.04 -0.11 -0.04 1.22 1.18 1cg5B1 PHE 105 H -0.01 0.60 -0.23 -0.55 8.34 8.13 1cg5B1 PHE 105 HA -0.09 -0.00 0.42 -0.75 4.62 4.19 1cg5B1 PHE 105 HB2 -0.62 0.26 0.17 -0.04 3.15 2.91 1cg5B1 PHE 105 HB3 -0.69 0.01 -0.02 -0.04 3.06 2.32 1cg5B1 PHE 105 HD2 0.03 0.01 -0.06 -0.04 7.28 7.22 1cg5B1 PHE 105 HE2 0.24 -0.01 -0.09 -0.04 7.38 7.48 1cg5B1 PHE 105 HZ 0.32 -0.01 -0.09 -0.04 7.32 7.51 1cg5B1 MET 106 H 0.06 0.51 -0.19 -0.55 8.47 8.29 1cg5B1 MET 106 HA 0.20 -0.00 0.46 -0.75 4.52 4.42 1cg5B1 MET 106 HB2 0.20 0.15 0.14 -0.04 2.15 2.60 1cg5B1 MET 106 HB3 0.28 -0.05 0.03 -0.04 2.03 2.25 1cg5B1 MET 106 HG2 0.51 -0.09 -0.05 -0.04 2.63 2.96 1cg5B1 MET 106 HG3 0.24 0.20 0.01 -0.04 2.56 2.96 1cg5B1 MET 106 HE3 0.36 0.05 -0.15 -0.04 2.10 2.31 1cg5B1 VAL 107 H 0.03 0.38 -0.31 -0.55 8.24 7.79 1cg5B1 VAL 107 HA -0.01 0.03 0.45 -0.75 4.13 3.85 1cg5B1 VAL 107 HB -0.02 0.16 0.18 -0.04 2.12 2.39 1cg5B1 VAL 107 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.80 1cg5B1 VAL 107 HG23 0.03 0.04 0.04 -0.04 0.95 1.03 1cg5B1 GLU 108 H -0.06 0.49 -0.14 -0.55 8.60 8.34 1cg5B1 GLU 108 HA -0.08 0.02 0.43 -0.75 4.29 3.91 1cg5B1 GLU 108 HB2 -0.17 0.14 0.17 -0.04 2.09 2.19 1cg5B1 GLU 108 HB3 -0.13 -0.07 0.03 -0.04 1.99 1.78 1cg5B1 GLU 108 HG2 -0.16 0.19 0.01 -0.04 2.34 2.33 1cg5B1 GLU 108 HG3 -0.25 -0.04 -0.12 -0.04 2.34 1.89 1cg5B1 LEU 109 H -0.03 0.53 -0.20 -0.55 8.37 8.12 1cg5B1 LEU 109 HA 0.02 0.01 0.46 -0.75 4.35 4.09 1cg5B1 LEU 109 HB2 -0.30 0.13 0.14 -0.04 1.64 1.57 1cg5B1 LEU 109 HB3 -0.21 -0.06 0.00 -0.04 1.64 1.33 1cg5B1 LEU 109 HG 0.34 0.20 0.01 -0.04 1.64 2.15 1cg5B1 LEU 109 HD13 0.47 -0.02 -0.07 -0.04 0.93 1.27 1cg5B1 LEU 109 HD23 0.33 -0.02 -0.04 -0.04 0.89 1.13 1cg5B1 ALA 110 H -0.32 0.49 -0.25 -0.55 8.40 7.77 1cg5B1 ALA 110 HA -0.31 0.01 0.43 -0.75 4.34 3.71 1cg5B1 ALA 110 HB3 -0.04 0.05 0.14 -0.04 1.41 1.52 1cg5B1 LEU 111 H -0.07 0.47 -0.18 -0.55 8.37 8.04 1cg5B1 LEU 111 HA -0.02 0.02 0.44 -0.75 4.35 4.04 1cg5B1 LEU 111 HB2 -0.04 0.09 0.15 -0.04 1.64 1.79 1cg5B1 LEU 111 HB3 -0.03 -0.05 0.03 -0.04 1.64 1.56 1cg5B1 LEU 111 HG -0.03 0.16 0.04 -0.04 1.64 1.77 1cg5B1 LEU 111 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.78 1cg5B1 LEU 111 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.82 1cg5B1 HIS 112 H -0.00 0.32 -0.35 -0.55 8.41 7.83 1cg5B1 HIS 112 HA -0.14 0.06 0.56 -0.75 4.63 4.35 1cg5B1 HIS 112 HB2 -0.18 -0.02 0.09 -0.04 3.26 3.12 1cg5B1 HIS 112 HB3 -0.29 0.07 0.19 -0.04 3.20 3.12 1cg5B1 HIS 112 HD2 -2.24 -0.01 -0.14 -0.04 6.97 4.54 1cg5B1 HIS 112 HE1 -0.16 0.00 -0.02 -0.04 7.75 7.53 1cg5B1 TYR 113 H 0.05 0.62 0.05 -0.55 8.29 8.46 1cg5B1 TYR 113 HA -0.09 0.13 0.65 -0.75 4.56 4.49 1cg5B1 TYR 113 HB2 0.08 0.13 0.01 -0.04 3.06 3.24 1cg5B1 TYR 113 HB3 0.16 -0.16 -0.14 -0.04 2.98 2.80 1cg5B1 TYR 113 HD2 0.08 0.05 -0.01 -0.04 7.15 7.23 1cg5B1 TYR 113 HE2 0.16 -0.01 -0.04 -0.04 6.85 6.92 1cg5B1 LYS 114 H 0.06 0.53 -0.11 -0.55 8.42 8.35 1cg5B1 LYS 114 HA 0.07 0.18 0.38 -0.75 4.32 4.19 1cg5B1 LYS 114 HB2 0.04 0.04 0.01 -0.04 1.87 1.92 1cg5B1 LYS 114 HB3 0.04 -0.06 0.16 -0.04 1.79 1.89 1cg5B1 LYS 114 HG2 -0.02 0.14 -0.33 -0.04 1.46 1.21 1cg5B1 LYS 114 HG3 -0.02 -0.00 -0.16 -0.04 1.46 1.24 1cg5B1 LYS 114 HD2 -0.02 0.02 0.01 -0.04 1.69 1.67 1cg5B1 LYS 114 HD3 0.00 -0.09 0.01 -0.04 1.68 1.57 1cg5B1 LYS 114 HE2 0.02 -0.03 0.04 -0.04 2.99 2.98 1cg5B1 LYS 114 HE3 -0.00 0.10 0.09 -0.04 2.99 3.14 1cg5B1 LYS 115 H 0.07 0.15 0.21 -0.55 8.42 8.29 1cg5B1 LYS 115 HA 0.08 0.08 0.28 -0.75 4.32 4.02 1cg5B1 LYS 115 HB2 0.05 0.03 0.11 -0.04 1.87 2.02 1cg5B1 LYS 115 HB3 0.05 -0.01 0.06 -0.04 1.79 1.85 1cg5B1 LYS 115 HG2 0.04 -0.01 0.09 -0.04 1.46 1.54 1cg5B1 LYS 115 HG3 0.03 0.01 0.04 -0.04 1.46 1.50 1cg5B1 LYS 115 HD2 0.04 -0.01 0.03 -0.04 1.69 1.71 1cg5B1 LYS 115 HD3 0.05 0.02 -0.05 -0.04 1.68 1.66 1cg5B1 LYS 115 HE2 0.03 0.00 -0.02 -0.04 2.99 2.97 1cg5B1 LYS 115 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 1cg5B1 THR 116 H 0.14 0.49 -0.27 -0.55 8.28 8.09 1cg5B1 THR 116 HA 0.07 0.07 0.58 -0.75 4.39 4.36 1cg5B1 THR 116 HB 0.09 -0.06 0.12 -0.04 4.32 4.43 1cg5B1 THR 116 HG23 0.09 -0.00 0.02 -0.04 1.22 1.29 1cg5B1 PHE 117 H 0.27 0.53 -0.56 -0.55 8.34 8.03 1cg5B1 PHE 117 HA 0.02 0.02 0.58 -0.75 4.62 4.49 1cg5B1 PHE 117 HB2 0.18 -0.04 -0.05 -0.04 3.15 3.20 1cg5B1 PHE 117 HB3 0.07 0.13 0.16 -0.04 3.06 3.37 1cg5B1 PHE 117 HD2 0.03 0.02 -0.04 -0.04 7.28 7.25 1cg5B1 PHE 117 HE2 -0.06 0.01 -0.09 -0.04 7.38 7.20 1cg5B1 PHE 117 HZ 0.17 -0.02 -0.01 -0.04 7.32 7.42 1cg5B1 ARG 118 H -0.04 0.33 -0.30 -0.55 8.46 7.89 1cg5B1 ARG 118 HA -0.03 0.21 0.46 -0.75 4.34 4.23 1cg5B1 ARG 118 HB2 -0.07 -0.13 0.07 -0.04 1.90 1.73 1cg5B1 ARG 118 HB3 -0.05 -0.01 0.14 -0.04 1.80 1.84 1cg5B1 ARG 118 HG2 0.00 0.07 0.04 -0.04 1.67 1.74 1cg5B1 ARG 118 HG3 0.01 0.08 -0.06 -0.04 1.67 1.66 1cg5B1 ARG 118 HD2 -0.02 -0.05 0.04 -0.04 3.22 3.15 1cg5B1 ARG 118 HD3 0.00 0.04 0.04 -0.04 3.22 3.26 1cg5B1 PRO 119 HA -0.07 0.09 0.41 -0.51 4.44 4.36 1cg5B1 PRO 119 HB2 -0.06 -0.01 0.09 -0.04 2.28 2.25 1cg5B1 PRO 119 HB3 -0.07 0.06 0.08 -0.04 2.02 2.06 1cg5B1 PRO 119 HG2 -0.03 0.07 0.09 -0.04 2.03 2.12 1cg5B1 PRO 119 HG3 -0.01 0.09 0.09 -0.04 2.03 2.16 1cg5B1 PRO 119 HD2 -0.04 0.09 0.21 -0.04 3.68 3.89 1cg5B1 PRO 119 HD3 -0.02 0.21 0.21 -0.04 3.65 4.01 1cg5B1 LYS 120 H -0.11 0.14 -0.21 -0.55 8.42 7.68 1cg5B1 LYS 120 HA -0.12 0.09 0.42 -0.75 4.32 3.95 1cg5B1 LYS 120 HB2 -0.13 -0.01 0.05 -0.04 1.87 1.74 1cg5B1 LYS 120 HB3 -0.13 0.02 -0.05 -0.04 1.79 1.59 1cg5B1 LYS 120 HG2 -0.07 -0.02 0.03 -0.04 1.46 1.35 1cg5B1 LYS 120 HG3 -0.06 0.05 0.01 -0.04 1.46 1.42 1cg5B1 LYS 120 HD2 -0.06 -0.01 0.00 -0.04 1.69 1.58 1cg5B1 LYS 120 HD3 -0.07 -0.00 -0.00 -0.04 1.68 1.56 1cg5B1 LYS 120 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 1cg5B1 LYS 120 HE3 -0.04 0.02 -0.00 -0.04 2.99 2.93 1cg5B1 GLU 121 H -0.27 0.16 -0.17 -0.55 8.60 7.77 1cg5B1 GLU 121 HA -0.88 0.03 0.44 -0.75 4.29 3.14 1cg5B1 GLU 121 HB2 -0.38 0.12 0.11 -0.04 2.09 1.90 1cg5B1 GLU 121 HB3 -0.30 0.02 -0.02 -0.04 1.99 1.66 1cg5B1 GLU 121 HG2 -0.07 0.23 0.14 -0.04 2.34 2.59 1cg5B1 GLU 121 HG3 -0.57 -0.02 0.06 -0.04 2.34 1.76 1cg5B1 HIS 122 H -0.44 0.58 -0.21 -0.55 8.41 7.80 1cg5B1 HIS 122 HA -0.52 0.02 0.33 -0.75 4.63 3.71 1cg5B1 HIS 122 HB2 -0.74 0.14 -0.08 -0.04 3.26 2.54 1cg5B1 HIS 122 HB3 -0.28 0.09 0.08 -0.04 3.20 3.05 1cg5B1 HIS 122 HD2 -0.05 0.01 -0.05 -0.04 6.97 6.83 1cg5B1 HIS 122 HE1 0.17 -0.01 -0.04 -0.04 7.75 7.82 1cg5B1 ALA 123 H -0.13 0.53 -0.21 -0.55 8.40 8.05 1cg5B1 ALA 123 HA -0.04 0.01 0.39 -0.75 4.34 3.95 1cg5B1 ALA 123 HB3 -0.08 0.03 0.11 -0.04 1.41 1.43 1cg5B1 ALA 124 H -0.09 0.46 -0.22 -0.55 8.40 8.00 1cg5B1 ALA 124 HA 0.05 -0.03 0.48 -0.75 4.34 4.09 1cg5B1 ALA 124 HB3 -0.06 0.04 0.16 -0.04 1.41 1.51 1cg5B1 ALA 125 H 0.22 0.60 -0.08 -0.55 8.40 8.59 1cg5B1 ALA 125 HA 0.33 -0.01 0.40 -0.75 4.34 4.31 1cg5B1 ALA 125 HB3 0.61 0.03 0.06 -0.04 1.41 2.06 1cg5B1 TYR 126 H 0.39 0.64 -0.10 -0.55 8.29 8.67 1cg5B1 TYR 126 HA 0.27 0.01 0.38 -0.75 4.56 4.46 1cg5B1 TYR 126 HB2 0.10 0.03 0.08 -0.04 3.06 3.24 1cg5B1 TYR 126 HB3 0.03 0.09 0.17 -0.04 2.98 3.23 1cg5B1 TYR 126 HD2 0.06 0.02 -0.05 -0.04 7.15 7.13 1cg5B1 TYR 126 HE2 0.02 -0.00 -0.05 -0.04 6.85 6.78 1cg5B1 LYS 127 H 0.18 0.57 -0.16 -0.55 8.42 8.47 1cg5B1 LYS 127 HA -0.13 0.01 0.38 -0.75 4.32 3.83 1cg5B1 LYS 127 HB2 0.09 0.22 0.20 -0.04 1.87 2.34 1cg5B1 LYS 127 HB3 0.04 -0.01 0.01 -0.04 1.79 1.79 1cg5B1 LYS 127 HG2 -0.02 -0.05 -0.04 -0.04 1.46 1.30 1cg5B1 LYS 127 HG3 0.03 -0.02 0.04 -0.04 1.46 1.48 1cg5B1 LYS 127 HD2 0.03 -0.03 0.04 -0.04 1.69 1.70 1cg5B1 LYS 127 HD3 0.01 -0.03 0.07 -0.04 1.68 1.69 1cg5B1 LYS 127 HE2 0.01 -0.06 0.09 -0.04 2.99 2.99 1cg5B1 LYS 127 HE3 -0.00 -0.01 0.11 -0.04 2.99 3.05 1cg5B1 PHE 128 H 0.16 0.50 -0.19 -0.55 8.34 8.26 1cg5B1 PHE 128 HA -0.20 0.00 0.40 -0.75 4.62 4.07 1cg5B1 PHE 128 HB2 -0.17 0.00 0.10 -0.04 3.15 3.04 1cg5B1 PHE 128 HB3 -0.25 0.15 0.19 -0.04 3.06 3.11 1cg5B1 PHE 128 HD2 -0.84 0.01 -0.03 -0.04 7.28 6.38 1cg5B1 PHE 128 HE2 -0.74 0.01 -0.11 -0.04 7.38 6.50 1cg5B1 PHE 128 HZ -0.61 0.05 -0.04 -0.04 7.32 6.68 1cg5B1 PHE 129 H 0.05 0.61 -0.06 -0.55 8.34 8.38 1cg5B1 PHE 129 HA -0.51 0.00 0.49 -0.75 4.62 3.86 1cg5B1 PHE 129 HB2 -0.04 0.14 0.13 -0.04 3.15 3.34 1cg5B1 PHE 129 HB3 -0.11 -0.06 0.10 -0.04 3.06 2.94 1cg5B1 PHE 129 HD2 -0.04 0.08 0.00 -0.04 7.28 7.28 1cg5B1 PHE 129 HE2 -0.25 -0.02 -0.07 -0.04 7.38 7.00 1cg5B1 PHE 129 HZ -1.32 -0.01 -0.07 -0.04 7.32 5.88 1cg5B1 ARG 130 H -0.20 0.39 -0.43 -0.55 8.46 7.68 1cg5B1 ARG 130 HA -0.16 0.01 0.50 -0.75 4.34 3.94 1cg5B1 ARG 130 HB2 -0.21 0.15 0.12 -0.04 1.90 1.92 1cg5B1 ARG 130 HB3 -0.19 -0.05 0.02 -0.04 1.80 1.54 1cg5B1 ARG 130 HG2 -0.73 0.55 0.03 -0.04 1.67 1.48 1cg5B1 ARG 130 HG3 -0.61 -0.08 -0.05 -0.04 1.67 0.90 1cg5B1 ARG 130 HD2 -0.30 -0.05 -0.10 -0.04 3.22 2.73 1cg5B1 ARG 130 HD3 -0.92 -0.03 -0.04 -0.04 3.22 2.19 1cg5B1 LEU 131 H -0.24 0.53 -0.09 -0.55 8.37 8.03 1cg5B1 LEU 131 HA -0.17 0.07 0.42 -0.75 4.35 3.91 1cg5B1 LEU 131 HB2 -0.18 0.11 0.13 -0.04 1.64 1.66 1cg5B1 LEU 131 HB3 -0.35 0.07 0.11 -0.04 1.64 1.44 1cg5B1 LEU 131 HG -0.12 0.11 -0.05 -0.04 1.64 1.54 1cg5B1 LEU 131 HD13 -0.13 -0.00 0.01 -0.04 0.93 0.76 1cg5B1 LEU 131 HD23 -0.19 -0.03 -0.02 -0.04 0.89 0.61 1cg5B1 VAL 132 H -0.49 0.50 -0.15 -0.55 8.24 7.55 1cg5B1 VAL 132 HA -0.38 0.02 0.36 -0.75 4.13 3.38 1cg5B1 VAL 132 HB -0.43 0.07 0.12 -0.04 2.12 1.84 1cg5B1 VAL 132 HG13 -0.17 -0.01 -0.14 -0.04 0.97 0.60 1cg5B1 VAL 132 HG23 -1.07 0.05 -0.01 -0.04 0.95 -0.13 1cg5B1 ALA 133 H -0.17 0.50 -0.24 -0.55 8.40 7.95 1cg5B1 ALA 133 HA -0.18 -0.01 0.33 -0.75 4.34 3.72 1cg5B1 ALA 133 HB3 0.00 0.04 0.03 -0.04 1.41 1.43 1cg5B1 GLU 134 H -0.13 0.58 -0.24 -0.55 8.60 8.26 1cg5B1 GLU 134 HA -0.06 -0.00 0.40 -0.75 4.29 3.88 1cg5B1 GLU 134 HB2 -0.08 0.01 0.11 -0.04 2.09 2.09 1cg5B1 GLU 134 HB3 -0.11 0.13 0.19 -0.04 1.99 2.16 1cg5B1 GLU 134 HG2 -0.06 -0.04 -0.22 -0.04 2.34 1.97 1cg5B1 GLU 134 HG3 -0.05 -0.06 0.02 -0.04 2.34 2.21 1cg5B1 ALA 135 H -0.15 0.60 -0.15 -0.55 8.40 8.15 1cg5B1 ALA 135 HA -0.06 -0.01 0.42 -0.75 4.34 3.93 1cg5B1 ALA 135 HB3 -0.18 0.02 -0.02 -0.04 1.41 1.19 1cg5B1 LEU 136 H -0.16 0.59 -0.18 -0.55 8.37 8.07 1cg5B1 LEU 136 HA -0.08 0.02 0.43 -0.75 4.35 3.97 1cg5B1 LEU 136 HB2 -0.78 0.10 0.10 -0.04 1.64 1.02 1cg5B1 LEU 136 HB3 -1.08 -0.06 0.00 -0.04 1.64 0.47 1cg5B1 LEU 136 HG -0.16 0.07 -0.01 -0.04 1.64 1.49 1cg5B1 LEU 136 HD13 -0.92 -0.03 -0.09 -0.04 0.93 -0.15 1cg5B1 LEU 136 HD23 -0.46 -0.01 -0.08 -0.04 0.89 0.30 1cg5B1 SER 137 H -0.07 0.34 -0.41 -0.55 8.46 7.77 1cg5B1 SER 137 HA -0.17 0.11 0.76 -0.75 4.49 4.43 1cg5B1 SER 137 HB2 -0.05 0.09 0.07 -0.04 3.95 4.02 1cg5B1 SER 137 HB3 -0.15 -0.09 0.09 -0.04 3.93 3.74 1cg5B1 SER 138 H 0.01 0.32 -0.20 -0.55 8.46 8.04 1cg5B1 SER 138 HA 0.02 0.04 0.39 -0.75 4.49 4.19 1cg5B1 SER 138 HB2 0.03 -0.07 0.06 -0.04 3.95 3.92 1cg5B1 SER 138 HB3 -0.00 0.07 0.13 -0.04 3.93 4.09 1cg5B1 ASN 139 H 0.09 0.16 -0.32 -0.55 8.53 7.92 1cg5B1 ASN 139 HA -0.13 0.19 0.71 -0.75 4.76 4.78 1cg5B1 ASN 139 HB2 0.05 -0.02 0.09 -0.04 2.88 2.96 1cg5B1 ASN 139 HB3 0.01 -0.06 0.03 -0.04 2.79 2.73 1cg5B1 ASN 139 HD21 0.08 -0.06 0.01 -0.04 7.03 7.02 1cg5B1 ASN 139 HD22 0.03 0.19 0.14 -0.04 7.74 8.07 1cg5B1 TYR 140 H 0.08 0.38 -0.51 -0.55 8.29 7.69 1cg5B1 TYR 140 HA -0.16 0.07 0.72 -0.75 4.56 4.44 1cg5B1 TYR 140 HB2 -0.04 0.21 0.15 -0.04 3.06 3.34 1cg5B1 TYR 140 HB3 -0.03 -0.05 -0.01 -0.04 2.98 2.84 1cg5B1 TYR 140 HD2 0.01 -0.07 -0.11 -0.04 7.15 6.94 1cg5B1 TYR 140 HE2 0.11 0.14 0.05 -0.04 6.85 7.11 1cg5B1 HIS 141 H -0.08 0.22 0.04 -0.55 8.41 8.04 1cg5B1 HIS 141 HA 0.06 0.26 0.71 -0.75 4.63 4.91 1cg5B1 HIS 141 HB2 0.01 0.00 0.03 -0.04 3.26 3.26 1cg5B1 HIS 141 HB3 0.02 -0.01 0.03 -0.04 3.20 3.20 1cg5B1 HIS 141 HD2 0.01 -0.02 -0.07 -0.04 6.97 6.85 1cg5B1 HIS 141 HE1 0.04 0.05 -0.04 -0.04 7.75 7.75