============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 12 1.000 -6.894 -11.794 -13.484 -99.200 -91.000 TYR 19 0.840 3.149 -3.062 -7.075 -99.200 -91.000 TRP 26 1.040 -5.913 -4.638 -14.474 -99.200 -91.000 TRP6 26 1.020 -7.426 -2.975 -15.197 -99.200 -91.000 HIS 46 0.900 -11.251 6.318 -5.717 -99.200 -91.000 TRP 47 1.040 -14.002 1.753 -11.047 -99.200 -91.000 TRP6 47 1.020 -13.015 -0.364 -11.366 -99.200 -91.000 PHE 52 1.000 -4.074 9.549 -18.124 -99.200 -91.000 TYR 56 0.840 1.929 8.530 -19.652 -99.200 -91.000 TYR 57 0.840 4.154 0.163 -18.012 -99.200 -91.000 TYR 60 0.840 2.897 8.238 -23.934 -99.200 -91.000 TYR 86 0.840 -9.647 14.743 -7.074 -99.200 -91.000 TYR 88 0.840 -0.148 12.521 -1.297 -99.200 -91.000 PHE 91 1.000 -5.980 5.995 -6.294 -99.200 -91.000 TYR 93 0.840 -3.189 2.734 2.872 -99.200 -91.000 PHE 102 1.000 -5.883 0.063 -5.827 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yx3A17 MET 1 H 0.02 0.00 -0.06 -0.55 8.47 7.88 1yx3A17 MET 1 HA 0.02 -0.03 0.19 -0.75 4.52 3.95 1yx3A17 MET 1 HB2 0.03 0.02 0.03 -0.04 2.15 2.19 1yx3A17 MET 1 HB3 0.04 -0.05 -0.08 -0.04 2.03 1.90 1yx3A17 MET 1 HG2 0.02 0.00 0.02 -0.04 2.63 2.63 1yx3A17 MET 1 HG3 0.03 0.03 -0.02 -0.04 2.56 2.56 1yx3A17 MET 1 HE3 0.05 -0.02 -0.20 -0.04 2.10 1.89 1yx3A17 ALA 2 H 0.03 0.19 0.00 -0.55 8.40 8.08 1yx3A17 ALA 2 HA 0.02 0.13 0.71 -0.75 4.34 4.45 1yx3A17 ALA 2 HB3 0.03 0.09 0.12 -0.04 1.41 1.61 1yx3A17 ASP 3 H 0.04 0.64 0.32 -0.55 8.40 8.84 1yx3A17 ASP 3 HA 0.02 0.22 0.86 -0.75 4.63 4.98 1yx3A17 ASP 3 HB2 0.02 -0.02 -0.15 -0.04 2.71 2.52 1yx3A17 ASP 3 HB3 0.03 0.02 -0.08 -0.04 2.70 2.63 1yx3A17 THR 4 H 0.03 0.24 0.12 -0.55 8.28 8.12 1yx3A17 THR 4 HA 0.07 0.33 0.91 -0.75 4.39 4.94 1yx3A17 THR 4 HB 0.03 -0.04 -0.26 -0.04 4.32 4.01 1yx3A17 THR 4 HG23 0.03 -0.00 -0.37 -0.04 1.22 0.84 1yx3A17 ILE 5 H 0.12 0.61 0.24 -0.55 8.25 8.67 1yx3A17 ILE 5 HA 0.06 0.18 0.97 -0.75 4.18 4.64 1yx3A17 ILE 5 HB 0.06 0.03 -0.04 -0.04 1.89 1.90 1yx3A17 ILE 5 HG12 0.15 0.13 0.13 -0.04 1.49 1.86 1yx3A17 ILE 5 HG13 0.26 -0.15 0.13 -0.04 1.21 1.41 1yx3A17 ILE 5 HG23 0.04 0.02 -0.09 -0.04 0.93 0.86 1yx3A17 ILE 5 HD13 -0.04 0.01 -0.03 -0.04 0.88 0.78 1yx3A17 GLU 6 H 0.05 0.23 0.09 -0.55 8.60 8.42 1yx3A17 GLU 6 HA 0.07 0.19 0.74 -0.75 4.29 4.53 1yx3A17 GLU 6 HB2 0.02 0.02 -0.06 -0.04 2.09 2.03 1yx3A17 GLU 6 HB3 0.03 0.02 0.12 -0.04 1.99 2.11 1yx3A17 GLU 6 HG2 0.01 -0.01 -0.34 -0.04 2.34 1.96 1yx3A17 GLU 6 HG3 0.01 0.03 -0.16 -0.04 2.34 2.17 1yx3A17 VAL 7 H 0.15 0.73 0.22 -0.55 8.24 8.80 1yx3A17 VAL 7 HA 0.06 0.20 0.95 -0.75 4.13 4.59 1yx3A17 VAL 7 HB 0.39 -0.01 0.20 -0.04 2.12 2.67 1yx3A17 VAL 7 HG13 0.01 -0.03 -0.09 -0.04 0.97 0.83 1yx3A17 VAL 7 HG23 0.05 0.02 -0.26 -0.04 0.95 0.73 1yx3A17 ASP 8 H 0.03 0.29 -0.03 -0.55 8.40 8.13 1yx3A17 ASP 8 HA 0.01 0.07 0.37 -0.75 4.63 4.33 1yx3A17 ASP 8 HB2 0.03 0.10 -0.14 -0.04 2.71 2.67 1yx3A17 ASP 8 HB3 0.01 0.05 0.00 -0.04 2.70 2.72 1yx3A17 GLY 9 H 0.02 0.56 0.46 -0.55 8.43 8.93 1yx3A17 GLY 9 HA2 -0.01 0.18 0.74 -0.51 4.01 4.41 1yx3A17 GLY 9 HA3 -0.01 0.02 0.27 -0.51 4.01 3.78 1yx3A17 LYS 10 H -0.01 0.28 0.10 -0.55 8.42 8.24 1yx3A17 LYS 10 HA -0.15 0.22 0.97 -0.75 4.32 4.61 1yx3A17 LYS 10 HB2 -0.18 0.04 -0.09 -0.04 1.87 1.60 1yx3A17 LYS 10 HB3 -0.37 -0.03 0.09 -0.04 1.79 1.43 1yx3A17 LYS 10 HG2 -0.96 0.01 -0.36 -0.04 1.46 0.12 1yx3A17 LYS 10 HG3 -0.33 0.04 0.04 -0.04 1.46 1.17 1yx3A17 LYS 10 HD2 -0.54 -0.07 -0.03 -0.04 1.69 1.00 1yx3A17 LYS 10 HD3 -0.51 0.00 -0.04 -0.04 1.68 1.10 1yx3A17 LYS 10 HE2 -0.07 -0.01 -0.01 -0.04 2.99 2.86 1yx3A17 LYS 10 HE3 -0.14 0.05 -0.00 -0.04 2.99 2.85 1yx3A17 GLN 11 H -0.17 0.21 0.09 -0.55 8.47 8.06 1yx3A17 GLN 11 HA -0.01 0.25 0.81 -0.75 4.36 4.65 1yx3A17 GLN 11 HB2 -0.06 0.01 0.10 -0.04 2.15 2.16 1yx3A17 GLN 11 HB3 -0.01 0.01 -0.15 -0.04 2.02 1.83 1yx3A17 GLN 11 HG2 -0.00 0.01 -0.20 -0.04 2.40 2.16 1yx3A17 GLN 11 HG3 -0.04 -0.04 -0.18 -0.04 2.39 2.09 1yx3A17 GLN 11 HE21 -0.01 0.02 -0.06 -0.04 6.97 6.87 1yx3A17 GLN 11 HE22 -0.01 0.00 -0.10 -0.04 7.69 7.53 1yx3A17 PHE 12 H 0.21 0.78 0.28 -0.55 8.34 9.05 1yx3A17 PHE 12 HA 0.04 0.10 0.77 -0.75 4.62 4.78 1yx3A17 PHE 12 HB2 0.03 0.00 0.19 -0.04 3.15 3.33 1yx3A17 PHE 12 HB3 0.06 0.05 -0.01 -0.04 3.06 3.12 1yx3A17 PHE 12 HD2 0.04 0.12 0.07 -0.04 7.28 7.47 1yx3A17 PHE 12 HE2 0.01 -0.07 0.09 -0.04 7.38 7.37 1yx3A17 PHE 12 HZ -0.03 -0.00 0.03 -0.04 7.32 7.28 1yx3A17 ALA 13 H 0.10 0.18 0.17 -0.55 8.40 8.30 1yx3A17 ALA 13 HA 0.07 0.24 0.69 -0.75 4.34 4.59 1yx3A17 ALA 13 HB3 0.06 0.01 0.11 -0.04 1.41 1.54 1yx3A17 VAL 14 H 0.08 0.66 0.37 -0.55 8.24 8.79 1yx3A17 VAL 14 HA 0.10 0.22 1.06 -0.75 4.13 4.75 1yx3A17 VAL 14 HB 0.05 0.02 -0.12 -0.04 2.12 2.03 1yx3A17 VAL 14 HG13 0.10 0.03 -0.30 -0.04 0.97 0.76 1yx3A17 VAL 14 HG23 0.05 -0.01 -0.24 -0.04 0.95 0.72 1yx3A17 ASP 15 H 0.09 0.74 0.28 -0.55 8.40 8.97 1yx3A17 ASP 15 HA 0.06 0.16 0.69 -0.75 4.63 4.78 1yx3A17 ASP 15 HB2 0.11 0.17 0.07 -0.04 2.71 3.02 1yx3A17 ASP 15 HB3 0.19 -0.24 0.10 -0.04 2.70 2.70 1yx3A17 GLU 16 H 0.04 0.21 0.16 -0.55 8.60 8.46 1yx3A17 GLU 16 HA 0.01 0.15 0.38 -0.75 4.29 4.08 1yx3A17 GLU 16 HB2 0.02 -0.01 0.07 -0.04 2.09 2.13 1yx3A17 GLU 16 HB3 0.01 0.07 0.08 -0.04 1.99 2.11 1yx3A17 GLU 16 HG2 0.02 0.04 -0.00 -0.04 2.34 2.35 1yx3A17 GLU 16 HG3 0.02 -0.04 0.10 -0.04 2.34 2.37 1yx3A17 GLU 17 H 0.07 -0.02 -0.26 -0.55 8.60 7.84 1yx3A17 GLU 17 HA -0.04 0.23 0.70 -0.75 4.29 4.43 1yx3A17 GLU 17 HB2 0.28 -0.07 -0.02 -0.04 2.09 2.24 1yx3A17 GLU 17 HB3 0.06 0.08 0.07 -0.04 1.99 2.15 1yx3A17 GLU 17 HG2 0.04 0.07 -0.02 -0.04 2.34 2.39 1yx3A17 GLU 17 HG3 0.07 -0.09 -0.05 -0.04 2.34 2.23 1yx3A17 GLY 18 H -0.02 0.24 -0.62 -0.55 8.43 7.48 1yx3A17 GLY 18 HA2 -0.05 0.06 0.17 -0.51 4.01 3.68 1yx3A17 GLY 18 HA3 -0.17 0.16 0.41 -0.51 4.01 3.89 1yx3A17 TYR 19 H 0.06 -0.13 -0.08 -0.55 8.29 7.60 1yx3A17 TYR 19 HA -0.02 0.34 0.87 -0.75 4.56 5.00 1yx3A17 TYR 19 HB2 -0.02 -0.18 -0.04 -0.04 3.06 2.78 1yx3A17 TYR 19 HB3 -0.04 0.18 -0.22 -0.04 2.98 2.87 1yx3A17 TYR 19 HD2 -0.07 -0.03 -0.18 -0.04 7.15 6.83 1yx3A17 TYR 19 HE2 -0.11 -0.02 -0.16 -0.04 6.85 6.53 1yx3A17 LEU 20 H 0.15 0.24 0.13 -0.55 8.37 8.33 1yx3A17 LEU 20 HA 0.14 0.07 0.58 -0.75 4.35 4.39 1yx3A17 LEU 20 HB2 0.20 0.04 0.05 -0.04 1.64 1.89 1yx3A17 LEU 20 HB3 0.15 0.11 0.20 -0.04 1.64 2.05 1yx3A17 LEU 20 HG 0.19 -0.23 -0.25 -0.04 1.64 1.31 1yx3A17 LEU 20 HD13 0.28 0.03 -0.02 -0.04 0.93 1.18 1yx3A17 LEU 20 HD23 0.35 0.00 0.00 -0.04 0.89 1.21 1yx3A17 SER 21 H 0.12 0.73 0.36 -0.55 8.46 9.12 1yx3A17 SER 21 HA 0.06 0.14 0.47 -0.75 4.49 4.41 1yx3A17 SER 21 HB2 0.07 -0.06 -0.08 -0.04 3.95 3.83 1yx3A17 SER 21 HB3 0.07 0.03 0.02 -0.04 3.93 4.01 1yx3A17 ASN 22 H 0.12 0.21 -0.91 -0.55 8.53 7.40 1yx3A17 ASN 22 HA 0.08 0.13 0.53 -0.75 4.76 4.74 1yx3A17 ASN 22 HB2 0.09 0.10 -0.20 -0.04 2.88 2.84 1yx3A17 ASN 22 HB3 0.16 -0.11 0.11 -0.04 2.79 2.91 1yx3A17 ASN 22 HD21 0.05 -0.01 0.03 -0.04 7.03 7.05 1yx3A17 ASN 22 HD22 0.04 0.01 -0.00 -0.04 7.74 7.75 1yx3A17 LEU 23 H 0.08 0.20 -0.01 -0.55 8.37 8.09 1yx3A17 LEU 23 HA 0.11 0.09 0.64 -0.75 4.35 4.44 1yx3A17 LEU 23 HB2 0.08 -0.03 0.18 -0.04 1.64 1.83 1yx3A17 LEU 23 HB3 0.09 0.05 0.03 -0.04 1.64 1.77 1yx3A17 LEU 23 HG 0.04 0.00 0.01 -0.04 1.64 1.65 1yx3A17 LEU 23 HD13 0.07 -0.00 0.00 -0.04 0.93 0.95 1yx3A17 LEU 23 HD23 -0.03 0.05 -0.10 -0.04 0.89 0.77 1yx3A17 ASN 24 H 0.17 0.17 0.04 -0.55 8.53 8.37 1yx3A17 ASN 24 HA 0.09 0.14 0.43 -0.75 4.76 4.66 1yx3A17 ASN 24 HB2 0.07 0.15 -0.12 -0.04 2.88 2.94 1yx3A17 ASN 24 HB3 0.10 -0.14 -0.08 -0.04 2.79 2.64 1yx3A17 ASN 24 HD21 0.08 -0.08 -0.17 -0.04 7.03 6.83 1yx3A17 ASN 24 HD22 0.06 -0.02 -0.10 -0.04 7.74 7.64 1yx3A17 ASP 25 H 0.20 0.09 0.08 -0.55 8.40 8.23 1yx3A17 ASP 25 HA 0.18 0.20 0.62 -0.75 4.63 4.88 1yx3A17 ASP 25 HB2 0.15 0.03 0.08 -0.04 2.71 2.93 1yx3A17 ASP 25 HB3 0.35 -0.16 0.23 -0.04 2.70 3.08 1yx3A17 TRP 26 H 0.49 0.02 0.11 -0.55 7.97 8.04 1yx3A17 TRP 26 HA -0.08 -0.09 0.43 -0.75 4.62 4.13 1yx3A17 TRP 26 HB2 0.06 -0.02 -0.05 -0.04 3.23 3.17 1yx3A17 TRP 26 HB3 0.07 0.23 0.15 -0.04 3.23 3.63 1yx3A17 TRP 26 HD1 -0.05 -0.07 -0.09 -0.04 7.22 6.97 1yx3A17 TRP 26 HE1 0.02 0.57 0.16 -0.04 10.20 10.90 1yx3A17 TRP 26 HE3 0.07 0.08 0.00 -0.04 7.59 7.70 1yx3A17 TRP 26 HZ2 0.14 -0.01 -0.09 -0.04 7.44 7.44 1yx3A17 TRP 26 HZ3 0.12 -0.03 -0.06 -0.04 7.13 7.12 1yx3A17 TRP 26 HH2 0.28 -0.05 -0.08 -0.04 7.19 7.29 1yx3A17 VAL 27 H -0.46 0.01 0.14 -0.55 8.24 7.38 1yx3A17 VAL 27 HA -0.21 0.36 0.89 -0.75 4.13 4.41 1yx3A17 VAL 27 HB -0.14 0.00 0.15 -0.04 2.12 2.09 1yx3A17 VAL 27 HG13 0.09 0.03 -0.04 -0.04 0.97 1.01 1yx3A17 VAL 27 HG23 -0.19 -0.07 0.03 -0.04 0.95 0.68 1yx3A17 PRO 28 HA -0.40 0.14 0.41 -0.51 4.44 4.08 1yx3A17 PRO 28 HB2 -0.30 0.03 -0.03 -0.04 2.28 1.94 1yx3A17 PRO 28 HB3 -0.33 0.09 0.12 -0.04 2.02 1.86 1yx3A17 PRO 28 HG2 -0.18 -0.02 0.11 -0.04 2.03 1.89 1yx3A17 PRO 28 HG3 -0.19 0.11 0.09 -0.04 2.03 2.01 1yx3A17 PRO 28 HD2 -0.17 0.09 0.27 -0.04 3.68 3.82 1yx3A17 PRO 28 HD3 -0.18 0.26 0.19 -0.04 3.65 3.88 1yx3A17 GLY 29 H -0.22 0.15 -0.27 -0.55 8.43 7.54 1yx3A17 GLY 29 HA2 -0.03 0.07 0.39 -0.51 4.01 3.93 1yx3A17 GLY 29 HA3 -0.11 0.07 0.24 -0.51 4.01 3.70 1yx3A17 VAL 30 H -0.54 0.37 -0.39 -0.55 8.24 7.13 1yx3A17 VAL 30 HA -0.32 0.02 0.37 -0.75 4.13 3.45 1yx3A17 VAL 30 HB -1.01 0.19 0.15 -0.04 2.12 1.41 1yx3A17 VAL 30 HG13 -0.11 0.03 -0.08 -0.04 0.97 0.76 1yx3A17 VAL 30 HG23 -1.24 -0.05 0.12 -0.04 0.95 -0.26 1yx3A17 ALA 31 H -0.35 0.23 -0.09 -0.55 8.40 7.64 1yx3A17 ALA 31 HA 0.07 0.15 0.50 -0.75 4.34 4.30 1yx3A17 ALA 31 HB3 0.19 0.04 0.06 -0.04 1.41 1.66 1yx3A17 ASP 32 H 0.01 0.48 -0.12 -0.55 8.40 8.23 1yx3A17 ASP 32 HA -0.24 0.02 0.39 -0.75 4.63 4.05 1yx3A17 ASP 32 HB2 0.49 0.01 0.07 -0.04 2.71 3.24 1yx3A17 ASP 32 HB3 0.08 -0.00 0.15 -0.04 2.70 2.89 1yx3A17 VAL 33 H -0.08 0.72 -0.05 -0.55 8.24 8.28 1yx3A17 VAL 33 HA -0.06 0.02 0.45 -0.75 4.13 3.79 1yx3A17 VAL 33 HB -0.07 0.09 0.12 -0.04 2.12 2.22 1yx3A17 VAL 33 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.80 1yx3A17 VAL 33 HG23 -0.03 0.01 0.05 -0.04 0.95 0.93 1yx3A17 MET 34 H -0.10 0.52 -0.22 -0.55 8.47 8.13 1yx3A17 MET 34 HA -0.01 -0.00 0.38 -0.75 4.52 4.14 1yx3A17 MET 34 HB2 0.05 0.16 0.17 -0.04 2.15 2.49 1yx3A17 MET 34 HB3 0.06 0.02 0.20 -0.04 2.03 2.26 1yx3A17 MET 34 HG2 0.31 0.06 -0.15 -0.04 2.63 2.81 1yx3A17 MET 34 HG3 0.26 -0.07 -0.14 -0.04 2.56 2.58 1yx3A17 MET 34 HE3 0.05 0.01 -0.07 -0.04 2.10 2.05 1yx3A17 ALA 35 H -0.40 0.68 -0.06 -0.55 8.40 8.07 1yx3A17 ALA 35 HA -0.29 0.01 0.46 -0.75 4.34 3.76 1yx3A17 ALA 35 HB3 -0.89 0.00 0.06 -0.04 1.41 0.53 1yx3A17 LYS 36 H -0.18 0.41 -0.32 -0.55 8.42 7.78 1yx3A17 LYS 36 HA -0.09 0.03 0.37 -0.75 4.32 3.87 1yx3A17 LYS 36 HB2 -0.08 0.26 0.21 -0.04 1.87 2.22 1yx3A17 LYS 36 HB3 -0.06 0.07 0.09 -0.04 1.79 1.86 1yx3A17 LYS 36 HG2 -0.04 -0.02 0.02 -0.04 1.46 1.38 1yx3A17 LYS 36 HG3 -0.05 -0.02 0.03 -0.04 1.46 1.37 1yx3A17 LYS 36 HD2 -0.03 -0.00 -0.02 -0.04 1.69 1.60 1yx3A17 LYS 36 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.56 1yx3A17 LYS 36 HE2 -0.04 0.03 -0.13 -0.04 2.99 2.82 1yx3A17 LYS 36 HE3 -0.01 -0.06 -0.05 -0.04 2.99 2.82 1yx3A17 GLN 37 H -0.06 0.48 -0.32 -0.55 8.47 8.02 1yx3A17 GLN 37 HA -0.03 0.00 0.46 -0.75 4.36 4.04 1yx3A17 GLN 37 HB2 -0.02 0.26 0.14 -0.04 2.15 2.49 1yx3A17 GLN 37 HB3 -0.03 -0.08 0.05 -0.04 2.02 1.93 1yx3A17 GLN 37 HG2 -0.02 -0.10 0.04 -0.04 2.40 2.28 1yx3A17 GLN 37 HG3 -0.03 0.40 0.15 -0.04 2.39 2.86 1yx3A17 GLN 37 HE21 -0.01 -0.06 -0.04 -0.04 6.97 6.82 1yx3A17 GLN 37 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 1yx3A17 ASP 38 H -0.04 0.31 -0.35 -0.55 8.40 7.77 1yx3A17 ASP 38 HA -0.05 0.11 0.66 -0.75 4.63 4.60 1yx3A17 ASP 38 HB2 0.03 0.08 0.16 -0.04 2.71 2.94 1yx3A17 ASP 38 HB3 -0.01 -0.07 0.14 -0.04 2.70 2.72 1yx3A17 ASN 39 H -0.04 0.28 -0.69 -0.55 8.53 7.53 1yx3A17 ASN 39 HA -0.04 0.06 0.29 -0.75 4.76 4.32 1yx3A17 ASN 39 HB2 0.01 0.22 0.07 -0.04 2.88 3.13 1yx3A17 ASN 39 HB3 -0.01 -0.11 0.19 -0.04 2.79 2.83 1yx3A17 ASN 39 HD21 -0.00 -0.04 -0.05 -0.04 7.03 6.90 1yx3A17 ASN 39 HD22 0.01 -0.01 -0.09 -0.04 7.74 7.60 1yx3A17 LEU 40 H -0.07 0.46 -0.28 -0.55 8.37 7.94 1yx3A17 LEU 40 HA -0.08 0.09 0.68 -0.75 4.35 4.29 1yx3A17 LEU 40 HB2 0.03 0.04 -0.02 -0.04 1.64 1.65 1yx3A17 LEU 40 HB3 -0.13 -0.03 0.06 -0.04 1.64 1.49 1yx3A17 LEU 40 HG -0.38 -0.03 -0.31 -0.04 1.64 0.88 1yx3A17 LEU 40 HD13 -0.10 0.02 0.07 -0.04 0.93 0.87 1yx3A17 LEU 40 HD23 0.09 -0.01 -0.04 -0.04 0.89 0.89 1yx3A17 GLU 41 H -0.16 0.19 0.13 -0.55 8.60 8.21 1yx3A17 GLU 41 HA -0.16 0.16 0.81 -0.75 4.29 4.35 1yx3A17 GLU 41 HB2 -0.07 0.07 0.01 -0.04 2.09 2.07 1yx3A17 GLU 41 HB3 -0.07 -0.05 0.03 -0.04 1.99 1.86 1yx3A17 GLU 41 HG2 -0.01 -0.02 -0.05 -0.04 2.34 2.21 1yx3A17 GLU 41 HG3 -0.01 0.02 -0.12 -0.04 2.34 2.19 1yx3A17 LEU 42 H -0.23 0.20 0.09 -0.55 8.37 7.88 1yx3A17 LEU 42 HA -0.60 0.07 0.60 -0.75 4.35 3.67 1yx3A17 LEU 42 HB2 -0.76 -0.01 0.12 -0.04 1.64 0.96 1yx3A17 LEU 42 HB3 -1.29 -0.04 -0.05 -0.04 1.64 0.21 1yx3A17 LEU 42 HG -0.63 0.09 -0.06 -0.04 1.64 0.99 1yx3A17 LEU 42 HD13 -1.24 0.02 -0.21 -0.04 0.93 -0.54 1yx3A17 LEU 42 HD23 -0.63 0.01 -0.19 -0.04 0.89 0.04 1yx3A17 THR 43 H 0.41 0.13 0.21 -0.55 8.28 8.48 1yx3A17 THR 43 HA 0.23 0.30 0.81 -0.75 4.39 4.98 1yx3A17 THR 43 HB 0.12 -0.15 0.22 -0.04 4.32 4.47 1yx3A17 THR 43 HG23 0.10 0.08 -0.05 -0.04 1.22 1.30 1yx3A17 GLU 44 H 0.16 0.22 0.15 -0.55 8.60 8.58 1yx3A17 GLU 44 HA 0.25 0.13 0.34 -0.75 4.29 4.25 1yx3A17 GLU 44 HB2 0.09 -0.04 0.13 -0.04 2.09 2.23 1yx3A17 GLU 44 HB3 0.10 0.08 0.04 -0.04 1.99 2.17 1yx3A17 GLU 44 HG2 0.10 -0.04 0.14 -0.04 2.34 2.50 1yx3A17 GLU 44 HG3 0.07 0.07 0.06 -0.04 2.34 2.49 1yx3A17 GLU 45 H 0.06 0.11 -0.09 -0.55 8.60 8.13 1yx3A17 GLU 45 HA 0.08 0.13 0.37 -0.75 4.29 4.12 1yx3A17 GLU 45 HB2 -0.17 0.00 0.03 -0.04 2.09 1.91 1yx3A17 GLU 45 HB3 0.02 0.05 0.00 -0.04 1.99 2.02 1yx3A17 GLU 45 HG2 0.17 0.07 -0.00 -0.04 2.34 2.53 1yx3A17 GLU 45 HG3 0.07 0.02 -0.01 -0.04 2.34 2.39 1yx3A17 HIS 46 H -0.02 0.00 -0.38 -0.55 8.41 7.47 1yx3A17 HIS 46 HA 0.02 0.09 0.40 -0.75 4.63 4.39 1yx3A17 HIS 46 HB2 -0.19 -0.03 0.20 -0.04 3.26 3.21 1yx3A17 HIS 46 HB3 -0.22 0.09 -0.02 -0.04 3.20 3.00 1yx3A17 HIS 46 HD2 -1.14 -0.02 -0.06 -0.04 6.97 5.70 1yx3A17 HIS 46 HE1 -0.19 0.05 0.11 -0.04 7.75 7.68 1yx3A17 TRP 47 H 0.27 0.67 -0.11 -0.55 7.97 8.25 1yx3A17 TRP 47 HA 0.20 0.03 0.34 -0.75 4.62 4.44 1yx3A17 TRP 47 HB2 0.10 0.10 0.07 -0.04 3.23 3.46 1yx3A17 TRP 47 HB3 0.13 -0.01 -0.03 -0.04 3.23 3.27 1yx3A17 TRP 47 HD1 0.06 0.02 -0.40 -0.04 7.22 6.87 1yx3A17 TRP 47 HE1 -0.00 0.14 -0.03 -0.04 10.20 10.27 1yx3A17 TRP 47 HE3 0.19 -0.01 0.02 -0.04 7.59 7.75 1yx3A17 TRP 47 HZ2 -0.06 0.00 -0.01 -0.04 7.44 7.33 1yx3A17 TRP 47 HZ3 -0.04 -0.01 0.09 -0.04 7.13 7.12 1yx3A17 TRP 47 HH2 -0.13 0.15 0.04 -0.04 7.19 7.21 1yx3A17 ASP 48 H 0.30 0.40 -0.37 -0.55 8.40 8.19 1yx3A17 ASP 48 HA 0.24 0.04 0.37 -0.75 4.63 4.52 1yx3A17 ASP 48 HB2 0.16 0.11 0.11 -0.04 2.71 3.05 1yx3A17 ASP 48 HB3 0.13 0.06 0.13 -0.04 2.70 2.98 1yx3A17 ILE 49 H 0.21 0.56 -0.10 -0.55 8.25 8.37 1yx3A17 ILE 49 HA 0.19 0.01 0.36 -0.75 4.18 3.99 1yx3A17 ILE 49 HB 0.35 0.10 0.13 -0.04 1.89 2.43 1yx3A17 ILE 49 HG12 0.13 0.41 0.14 -0.04 1.49 2.13 1yx3A17 ILE 49 HG13 0.19 -0.07 -0.02 -0.04 1.21 1.26 1yx3A17 ILE 49 HG23 0.18 -0.02 -0.12 -0.04 0.93 0.93 1yx3A17 ILE 49 HD13 0.07 -0.03 -0.04 -0.04 0.88 0.84 1yx3A17 ILE 50 H 0.27 0.56 -0.13 -0.55 8.25 8.40 1yx3A17 ILE 50 HA 0.08 0.05 0.37 -0.75 4.18 3.92 1yx3A17 ILE 50 HB 0.30 0.04 0.10 -0.04 1.89 2.29 1yx3A17 ILE 50 HG12 0.22 -0.00 0.04 -0.04 1.49 1.71 1yx3A17 ILE 50 HG13 0.32 0.18 0.08 -0.04 1.21 1.75 1yx3A17 ILE 50 HG23 0.25 0.01 -0.19 -0.04 0.93 0.97 1yx3A17 ILE 50 HD13 0.02 -0.03 -0.13 -0.04 0.88 0.70 1yx3A17 ASN 51 H 0.30 0.60 -0.15 -0.55 8.53 8.73 1yx3A17 ASN 51 HA 0.11 0.04 0.43 -0.75 4.76 4.57 1yx3A17 ASN 51 HB2 0.36 0.04 0.14 -0.04 2.88 3.38 1yx3A17 ASN 51 HB3 0.26 0.06 0.15 -0.04 2.79 3.23 1yx3A17 ASN 51 HD21 0.19 0.00 -0.03 -0.04 7.03 7.15 1yx3A17 ASN 51 HD22 0.15 -0.01 -0.03 -0.04 7.74 7.81 1yx3A17 PHE 52 H 0.30 0.67 -0.12 -0.55 8.34 8.63 1yx3A17 PHE 52 HA 0.10 -0.01 0.39 -0.75 4.62 4.34 1yx3A17 PHE 52 HB2 0.09 0.05 0.11 -0.04 3.15 3.36 1yx3A17 PHE 52 HB3 0.07 0.10 0.15 -0.04 3.06 3.34 1yx3A17 PHE 52 HD2 0.04 0.02 -0.05 -0.04 7.28 7.25 1yx3A17 PHE 52 HE2 -0.00 -0.00 -0.02 -0.04 7.38 7.31 1yx3A17 PHE 52 HZ 0.08 0.00 -0.01 -0.04 7.32 7.35 1yx3A17 LEU 53 H 0.14 0.54 -0.29 -0.55 8.37 8.21 1yx3A17 LEU 53 HA -0.07 -0.02 0.45 -0.75 4.35 3.95 1yx3A17 LEU 53 HB2 -0.03 0.22 0.14 -0.04 1.64 1.93 1yx3A17 LEU 53 HB3 -0.08 -0.03 -0.03 -0.04 1.64 1.46 1yx3A17 LEU 53 HG 0.07 0.14 0.01 -0.04 1.64 1.82 1yx3A17 LEU 53 HD13 -0.11 -0.02 -0.15 -0.04 0.93 0.60 1yx3A17 LEU 53 HD23 -0.04 -0.03 0.02 -0.04 0.89 0.80 1yx3A17 ARG 54 H -0.09 0.45 -0.14 -0.55 8.46 8.13 1yx3A17 ARG 54 HA -0.09 0.04 0.48 -0.75 4.34 4.02 1yx3A17 ARG 54 HB2 -0.49 0.04 0.13 -0.04 1.90 1.54 1yx3A17 ARG 54 HB3 -0.20 0.08 0.18 -0.04 1.80 1.83 1yx3A17 ARG 54 HG2 -0.08 -0.04 -0.26 -0.04 1.67 1.25 1yx3A17 ARG 54 HG3 -0.18 -0.00 0.01 -0.04 1.67 1.46 1yx3A17 ARG 54 HD2 -0.57 0.03 0.01 -0.04 3.22 2.65 1yx3A17 ARG 54 HD3 -0.14 -0.04 -0.01 -0.04 3.22 3.00 1yx3A17 GLU 55 H -0.04 0.64 -0.06 -0.55 8.60 8.60 1yx3A17 GLU 55 HA -0.01 0.01 0.36 -0.75 4.29 3.90 1yx3A17 GLU 55 HB2 -0.12 0.14 0.21 -0.04 2.09 2.27 1yx3A17 GLU 55 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.91 1yx3A17 GLU 55 HG2 0.05 0.31 0.05 -0.04 2.34 2.72 1yx3A17 GLU 55 HG3 0.11 -0.08 -0.04 -0.04 2.34 2.29 1yx3A17 TYR 56 H -0.12 0.65 -0.14 -0.55 8.29 8.14 1yx3A17 TYR 56 HA 0.03 -0.01 0.40 -0.75 4.56 4.23 1yx3A17 TYR 56 HB2 -0.64 0.05 0.15 -0.04 3.06 2.59 1yx3A17 TYR 56 HB3 -0.18 0.11 0.19 -0.04 2.98 3.06 1yx3A17 TYR 56 HD2 -0.16 0.16 -0.03 -0.04 7.15 7.08 1yx3A17 TYR 56 HE2 -0.24 -0.03 -0.09 -0.04 6.85 6.46 1yx3A17 TYR 57 H 0.18 0.61 -0.09 -0.55 8.29 8.44 1yx3A17 TYR 57 HA 0.07 -0.02 0.39 -0.75 4.56 4.24 1yx3A17 TYR 57 HB2 0.02 0.02 0.05 -0.04 3.06 3.11 1yx3A17 TYR 57 HB3 -0.04 0.09 0.09 -0.04 2.98 3.07 1yx3A17 TYR 57 HD2 -0.01 0.02 -0.49 -0.04 7.15 6.63 1yx3A17 TYR 57 HE2 -0.02 0.01 -0.15 -0.04 6.85 6.64 1yx3A17 GLU 58 H 0.04 0.67 -0.17 -0.55 8.60 8.60 1yx3A17 GLU 58 HA -0.06 0.04 0.42 -0.75 4.29 3.93 1yx3A17 GLU 58 HB2 0.01 0.05 0.07 -0.04 2.09 2.19 1yx3A17 GLU 58 HB3 -0.03 0.03 0.07 -0.04 1.99 2.02 1yx3A17 GLU 58 HG2 -0.03 -0.02 -0.05 -0.04 2.34 2.20 1yx3A17 GLU 58 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.33 1yx3A17 GLU 59 H -0.10 0.32 -0.29 -0.55 8.60 7.98 1yx3A17 GLU 59 HA -0.19 0.11 0.72 -0.75 4.29 4.17 1yx3A17 GLU 59 HB2 -0.18 -0.01 0.09 -0.04 2.09 1.95 1yx3A17 GLU 59 HB3 -0.31 0.04 0.19 -0.04 1.99 1.87 1yx3A17 GLU 59 HG2 -0.45 -0.06 -0.01 -0.04 2.34 1.78 1yx3A17 GLU 59 HG3 -0.73 0.00 -0.20 -0.04 2.34 1.36 1yx3A17 TYR 60 H -0.12 0.64 0.17 -0.55 8.29 8.43 1yx3A17 TYR 60 HA -0.21 0.11 0.54 -0.75 4.56 4.25 1yx3A17 TYR 60 HB2 -0.47 0.13 0.18 -0.04 3.06 2.85 1yx3A17 TYR 60 HB3 -0.26 -0.06 0.06 -0.04 2.98 2.67 1yx3A17 TYR 60 HD2 -0.51 0.15 0.13 -0.04 7.15 6.88 1yx3A17 TYR 60 HE2 -0.24 -0.03 0.00 -0.04 6.85 6.55 1yx3A17 GLN 61 H -0.26 0.31 -0.14 -0.55 8.47 7.83 1yx3A17 GLN 61 HA -1.00 0.21 0.34 -0.75 4.36 3.15 1yx3A17 GLN 61 HB2 -0.18 0.19 0.02 -0.04 2.15 2.14 1yx3A17 GLN 61 HB3 -0.23 -0.11 0.25 -0.04 2.02 1.89 1yx3A17 GLN 61 HG2 -0.17 -0.08 -0.01 -0.04 2.40 2.09 1yx3A17 GLN 61 HG3 -0.40 -0.02 0.04 -0.04 2.39 1.97 1yx3A17 GLN 61 HE21 -0.19 -0.12 0.01 -0.04 6.97 6.63 1yx3A17 GLN 61 HE22 -0.15 0.35 -0.01 -0.04 7.69 7.84 1yx3A17 ILE 62 H -0.04 0.09 -0.29 -0.55 8.25 7.45 1yx3A17 ILE 62 HA 0.11 0.17 0.84 -0.75 4.18 4.54 1yx3A17 ILE 62 HB 0.11 -0.04 -0.04 -0.04 1.89 1.88 1yx3A17 ILE 62 HG12 0.03 0.03 -0.13 -0.04 1.49 1.38 1yx3A17 ILE 62 HG13 0.02 0.23 -0.39 -0.04 1.21 1.03 1yx3A17 ILE 62 HG23 0.11 -0.02 -0.20 -0.04 0.93 0.78 1yx3A17 ILE 62 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.80 1yx3A17 ALA 63 H 0.19 0.19 0.03 -0.55 8.40 8.26 1yx3A17 ALA 63 HA 0.19 0.21 0.73 -0.75 4.34 4.73 1yx3A17 ALA 63 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.35 1yx3A17 PRO 64 HA -0.10 -0.03 0.38 -0.51 4.44 4.18 1yx3A17 PRO 64 HB2 -0.15 -0.02 0.02 -0.04 2.28 2.08 1yx3A17 PRO 64 HB3 -0.30 -0.03 -0.10 -0.04 2.02 1.54 1yx3A17 PRO 64 HG2 -0.36 0.03 0.05 -0.04 2.03 1.72 1yx3A17 PRO 64 HG3 -1.02 0.08 -0.00 -0.04 2.03 1.04 1yx3A17 PRO 64 HD2 -0.05 0.07 0.20 -0.04 3.68 3.86 1yx3A17 PRO 64 HD3 0.14 0.45 0.32 -0.04 3.65 4.52 1yx3A17 ALA 65 H -0.05 0.11 0.17 -0.55 8.40 8.09 1yx3A17 ALA 65 HA -0.05 0.22 0.55 -0.75 4.34 4.31 1yx3A17 ALA 65 HB3 -0.02 0.01 0.11 -0.04 1.41 1.46 1yx3A17 VAL 66 H -0.03 0.22 0.13 -0.55 8.24 8.01 1yx3A17 VAL 66 HA -0.05 0.05 0.31 -0.75 4.13 3.69 1yx3A17 VAL 66 HB 0.01 0.00 0.15 -0.04 2.12 2.24 1yx3A17 VAL 66 HG13 0.01 0.02 -0.04 -0.04 0.97 0.91 1yx3A17 VAL 66 HG23 -0.04 -0.00 0.10 -0.04 0.95 0.97 1yx3A17 ARG 67 H -0.01 0.11 -0.09 -0.55 8.46 7.92 1yx3A17 ARG 67 HA 0.01 0.10 0.40 -0.75 4.34 4.10 1yx3A17 ARG 67 HB2 -0.00 -0.03 0.06 -0.04 1.90 1.89 1yx3A17 ARG 67 HB3 0.00 0.09 -0.02 -0.04 1.80 1.83 1yx3A17 ARG 67 HG2 0.02 0.04 0.02 -0.04 1.67 1.70 1yx3A17 ARG 67 HG3 0.01 -0.08 0.05 -0.04 1.67 1.61 1yx3A17 ARG 67 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 1yx3A17 ARG 67 HD3 0.01 0.05 -0.01 -0.04 3.22 3.23 1yx3A17 VAL 68 H -0.03 0.00 -0.34 -0.55 8.24 7.33 1yx3A17 VAL 68 HA -0.04 0.11 0.26 -0.75 4.13 3.71 1yx3A17 VAL 68 HB -0.09 -0.04 0.08 -0.04 2.12 2.03 1yx3A17 VAL 68 HG13 -0.14 0.04 -0.08 -0.04 0.97 0.75 1yx3A17 VAL 68 HG23 -0.03 0.01 0.03 -0.04 0.95 0.92 1yx3A17 LEU 69 H -0.05 0.64 -0.25 -0.55 8.37 8.16 1yx3A17 LEU 69 HA -0.03 0.09 0.39 -0.75 4.35 4.05 1yx3A17 LEU 69 HB2 -0.05 0.12 -0.04 -0.04 1.64 1.62 1yx3A17 LEU 69 HB3 -0.03 -0.01 0.05 -0.04 1.64 1.60 1yx3A17 LEU 69 HG 0.02 -0.05 -0.28 -0.04 1.64 1.29 1yx3A17 LEU 69 HD13 0.09 0.01 -0.01 -0.04 0.93 0.98 1yx3A17 LEU 69 HD23 -0.03 -0.01 -0.15 -0.04 0.89 0.66 1yx3A17 THR 70 H -0.01 0.50 -0.14 -0.55 8.28 8.08 1yx3A17 THR 70 HA 0.02 -0.01 0.27 -0.75 4.39 3.92 1yx3A17 THR 70 HB 0.02 0.10 0.08 -0.04 4.32 4.47 1yx3A17 THR 70 HG23 0.05 -0.01 -0.26 -0.04 1.22 0.95 1yx3A17 LYS 71 H -0.01 0.53 -0.33 -0.55 8.42 8.05 1yx3A17 LYS 71 HA -0.01 0.02 0.35 -0.75 4.32 3.94 1yx3A17 LYS 71 HB2 -0.00 0.02 0.07 -0.04 1.87 1.91 1yx3A17 LYS 71 HB3 -0.01 0.12 0.09 -0.04 1.79 1.95 1yx3A17 LYS 71 HG2 0.00 0.03 -0.18 -0.04 1.46 1.27 1yx3A17 LYS 71 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.42 1yx3A17 LYS 71 HD2 0.00 -0.04 -0.05 -0.04 1.69 1.56 1yx3A17 LYS 71 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.58 1yx3A17 LYS 71 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1yx3A17 LYS 71 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 1yx3A17 ALA 72 H -0.02 0.42 -0.26 -0.55 8.40 7.99 1yx3A17 ALA 72 HA -0.01 0.08 0.51 -0.75 4.34 4.16 1yx3A17 ALA 72 HB3 0.04 0.03 0.11 -0.04 1.41 1.55 1yx3A17 VAL 73 H -0.06 0.65 -0.04 -0.55 8.24 8.25 1yx3A17 VAL 73 HA -0.16 0.01 0.41 -0.75 4.13 3.64 1yx3A17 VAL 73 HB 0.01 0.08 0.08 -0.04 2.12 2.25 1yx3A17 VAL 73 HG13 0.05 -0.03 -0.09 -0.04 0.97 0.86 1yx3A17 VAL 73 HG23 -0.01 0.10 -0.04 -0.04 0.95 0.96 1yx3A17 GLY 74 H -0.04 0.52 -0.40 -0.55 8.43 7.96 1yx3A17 GLY 74 HA2 -0.06 -0.04 0.28 -0.51 4.01 3.68 1yx3A17 GLY 74 HA3 -0.03 0.08 0.21 -0.51 4.01 3.76 1yx3A17 LYS 75 H -0.06 0.25 -0.65 -0.55 8.42 7.41 1yx3A17 LYS 75 HA -0.03 0.34 0.97 -0.75 4.32 4.85 1yx3A17 LYS 75 HB2 -0.02 0.06 0.14 -0.04 1.87 2.01 1yx3A17 LYS 75 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.74 1yx3A17 LYS 75 HG2 -0.01 0.00 -0.22 -0.04 1.46 1.19 1yx3A17 LYS 75 HG3 0.00 -0.03 -0.00 -0.04 1.46 1.39 1yx3A17 LYS 75 HD2 0.00 -0.05 -0.00 -0.04 1.69 1.59 1yx3A17 LYS 75 HD3 0.00 -0.05 0.03 -0.04 1.68 1.63 1yx3A17 LYS 75 HE2 -0.01 -0.09 0.06 -0.04 2.99 2.92 1yx3A17 LYS 75 HE3 -0.01 0.05 0.21 -0.04 2.99 3.20 1yx3A17 LYS 76 H -0.10 0.53 0.16 -0.55 8.42 8.45 1yx3A17 LYS 76 HA -0.07 0.06 0.48 -0.75 4.32 4.05 1yx3A17 LYS 76 HB2 -0.32 0.09 0.09 -0.04 1.87 1.70 1yx3A17 LYS 76 HB3 -0.19 -0.03 0.08 -0.04 1.79 1.61 1yx3A17 LYS 76 HG2 -0.12 0.01 0.07 -0.04 1.46 1.38 1yx3A17 LYS 76 HG3 -0.40 -0.02 -0.02 -0.04 1.46 0.98 1yx3A17 LYS 76 HD2 -0.08 -0.05 -0.13 -0.04 1.69 1.39 1yx3A17 LYS 76 HD3 -0.05 0.03 -0.10 -0.04 1.68 1.52 1yx3A17 LYS 76 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 1yx3A17 LYS 76 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1yx3A17 LEU 77 H -0.08 0.52 -0.14 -0.55 8.37 8.13 1yx3A17 LEU 77 HA -0.05 0.08 0.57 -0.75 4.35 4.20 1yx3A17 LEU 77 HB2 -0.11 0.16 0.13 -0.04 1.64 1.78 1yx3A17 LEU 77 HB3 -0.11 0.06 0.22 -0.04 1.64 1.77 1yx3A17 LEU 77 HG -0.12 -0.10 0.00 -0.04 1.64 1.38 1yx3A17 LEU 77 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 1yx3A17 LEU 77 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.74 1yx3A17 GLY 78 H -0.04 0.32 -1.06 -0.55 8.43 7.11 1yx3A17 GLY 78 HA2 -0.02 0.10 0.31 -0.51 4.01 3.89 1yx3A17 GLY 78 HA3 -0.03 -0.04 0.49 -0.51 4.01 3.92 1yx3A17 LYS 79 H -0.04 0.16 0.29 -0.55 8.42 8.28 1yx3A17 LYS 79 HA -0.04 0.29 0.87 -0.75 4.32 4.69 1yx3A17 LYS 79 HB2 -0.03 -0.04 0.05 -0.04 1.87 1.82 1yx3A17 LYS 79 HB3 -0.02 -0.02 0.18 -0.04 1.79 1.88 1yx3A17 LYS 79 HG2 -0.02 0.12 -0.08 -0.04 1.46 1.44 1yx3A17 LYS 79 HG3 -0.02 -0.08 -0.30 -0.04 1.46 1.02 1yx3A17 LYS 79 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.59 1yx3A17 LYS 79 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.62 1yx3A17 LYS 79 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 1yx3A17 LYS 79 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1yx3A17 GLU 80 H -0.07 0.38 0.07 -0.55 8.60 8.43 1yx3A17 GLU 80 HA -0.08 0.19 0.82 -0.75 4.29 4.47 1yx3A17 GLU 80 HB2 -0.05 0.02 -0.11 -0.04 2.09 1.90 1yx3A17 GLU 80 HB3 -0.08 0.05 0.03 -0.04 1.99 1.95 1yx3A17 GLU 80 HG2 -0.10 -0.19 0.13 -0.04 2.34 2.14 1yx3A17 GLU 80 HG3 -0.05 0.05 0.08 -0.04 2.34 2.37 1yx3A17 LYS 81 H -0.16 0.16 0.03 -0.55 8.42 7.90 1yx3A17 LYS 81 HA -0.47 -0.00 0.34 -0.75 4.32 3.44 1yx3A17 LYS 81 HB2 -0.32 0.29 -0.03 -0.04 1.87 1.77 1yx3A17 LYS 81 HB3 -1.01 -0.05 -0.02 -0.04 1.79 0.67 1yx3A17 LYS 81 HG2 -0.23 -0.01 -0.01 -0.04 1.46 1.16 1yx3A17 LYS 81 HG3 -0.16 -0.05 -0.20 -0.04 1.46 1.00 1yx3A17 LYS 81 HD2 -0.09 0.08 -0.07 -0.04 1.69 1.58 1yx3A17 LYS 81 HD3 -0.07 -0.04 -0.04 -0.04 1.68 1.49 1yx3A17 LYS 81 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1yx3A17 LYS 81 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1yx3A17 GLY 82 H -0.23 0.78 -0.08 -0.55 8.43 8.36 1yx3A17 GLY 82 HA2 -0.11 -0.08 0.15 -0.51 4.01 3.45 1yx3A17 GLY 82 HA3 -0.10 0.11 0.02 -0.51 4.01 3.53 1yx3A17 ASN 83 H 0.07 0.20 0.28 -0.55 8.53 8.54 1yx3A17 ASN 83 HA 0.03 0.18 0.56 -0.75 4.76 4.78 1yx3A17 ASN 83 HB2 -0.01 0.22 -0.29 -0.04 2.88 2.75 1yx3A17 ASN 83 HB3 0.07 -0.10 -0.01 -0.04 2.79 2.71 1yx3A17 ASN 83 HD21 0.00 0.18 0.05 -0.04 7.03 7.23 1yx3A17 ASN 83 HD22 0.01 0.01 0.05 -0.04 7.74 7.78 1yx3A17 SER 84 H 0.07 0.26 0.15 -0.55 8.46 8.38 1yx3A17 SER 84 HA 0.13 0.09 0.45 -0.75 4.49 4.41 1yx3A17 SER 84 HB2 0.16 0.06 0.02 -0.04 3.95 4.15 1yx3A17 SER 84 HB3 0.09 0.06 0.11 -0.04 3.93 4.15 1yx3A17 LYS 85 H 0.10 0.13 -0.06 -0.55 8.42 8.03 1yx3A17 LYS 85 HA 0.11 0.12 0.37 -0.75 4.32 4.17 1yx3A17 LYS 85 HB2 0.08 -0.01 0.03 -0.04 1.87 1.93 1yx3A17 LYS 85 HB3 0.05 0.09 -0.01 -0.04 1.79 1.88 1yx3A17 LYS 85 HG2 -0.00 0.06 0.03 -0.04 1.46 1.51 1yx3A17 LYS 85 HG3 0.03 -0.10 0.07 -0.04 1.46 1.42 1yx3A17 LYS 85 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 1yx3A17 LYS 85 HD3 0.01 0.05 -0.00 -0.04 1.68 1.70 1yx3A17 LYS 85 HE2 -0.01 0.03 0.00 -0.04 2.99 2.96 1yx3A17 LYS 85 HE3 0.00 -0.04 0.01 -0.04 2.99 2.93 1yx3A17 TYR 86 H 0.20 0.04 -0.48 -0.55 8.29 7.49 1yx3A17 TYR 86 HA 0.01 0.09 0.31 -0.75 4.56 4.21 1yx3A17 TYR 86 HB2 -0.00 0.06 0.12 -0.04 3.06 3.20 1yx3A17 TYR 86 HB3 0.01 0.07 0.18 -0.04 2.98 3.20 1yx3A17 TYR 86 HD2 -0.02 -0.02 -0.08 -0.04 7.15 6.98 1yx3A17 TYR 86 HE2 -0.05 0.00 -0.07 -0.04 6.85 6.69 1yx3A17 LEU 87 H 0.17 0.39 -0.16 -0.55 8.37 8.22 1yx3A17 LEU 87 HA -0.02 0.06 0.43 -0.75 4.35 4.06 1yx3A17 LEU 87 HB2 0.07 0.12 0.21 -0.04 1.64 2.00 1yx3A17 LEU 87 HB3 -0.05 -0.07 0.03 -0.04 1.64 1.51 1yx3A17 LEU 87 HG 0.04 -0.04 -0.01 -0.04 1.64 1.59 1yx3A17 LEU 87 HD13 0.13 -0.01 -0.04 -0.04 0.93 0.97 1yx3A17 LEU 87 HD23 0.16 0.04 -0.05 -0.04 0.89 1.00 1yx3A17 TYR 88 H 0.21 0.38 -0.22 -0.55 8.29 8.11 1yx3A17 TYR 88 HA 0.04 0.17 0.44 -0.75 4.56 4.45 1yx3A17 TYR 88 HB2 0.00 0.06 0.13 -0.04 3.06 3.21 1yx3A17 TYR 88 HB3 -0.01 0.02 0.01 -0.04 2.98 2.96 1yx3A17 TYR 88 HD2 0.01 0.21 0.06 -0.04 7.15 7.39 1yx3A17 TYR 88 HE2 0.01 -0.02 0.02 -0.04 6.85 6.82 1yx3A17 SER 89 H 0.02 0.26 -0.42 -0.55 8.46 7.77 1yx3A17 SER 89 HA -0.02 0.10 0.54 -0.75 4.49 4.36 1yx3A17 SER 89 HB2 -0.14 0.05 0.08 -0.04 3.95 3.90 1yx3A17 SER 89 HB3 -0.06 -0.04 0.06 -0.04 3.93 3.84 1yx3A17 LEU 90 H -0.21 0.19 -0.37 -0.55 8.37 7.43 1yx3A17 LEU 90 HA -0.32 0.07 0.70 -0.75 4.35 4.04 1yx3A17 LEU 90 HB2 -0.39 0.07 0.17 -0.04 1.64 1.45 1yx3A17 LEU 90 HB3 -1.07 -0.08 -0.02 -0.04 1.64 0.42 1yx3A17 LEU 90 HG -0.83 0.32 -0.00 -0.04 1.64 1.08 1yx3A17 LEU 90 HD13 -0.34 -0.04 -0.12 -0.04 0.93 0.40 1yx3A17 LEU 90 HD23 -0.85 -0.03 -0.07 -0.04 0.89 -0.09 1yx3A17 PHE 91 H -0.04 0.57 -0.06 -0.55 8.34 8.26 1yx3A17 PHE 91 HA 0.10 0.23 0.83 -0.75 4.62 5.02 1yx3A17 PHE 91 HB2 -0.06 -0.12 -0.01 -0.04 3.15 2.92 1yx3A17 PHE 91 HB3 0.02 -0.02 -0.06 -0.04 3.06 2.95 1yx3A17 PHE 91 HD2 0.12 0.01 -0.02 -0.04 7.28 7.35 1yx3A17 PHE 91 HE2 0.19 -0.02 -0.09 -0.04 7.38 7.42 1yx3A17 PHE 91 HZ 0.18 0.02 -0.00 -0.04 7.32 7.47 1yx3A17 PRO 92 HA 0.04 0.23 0.40 -0.51 4.44 4.60 1yx3A17 PRO 92 HB2 -0.44 0.01 -0.02 -0.04 2.28 1.78 1yx3A17 PRO 92 HB3 -0.13 0.02 0.10 -0.04 2.02 1.97 1yx3A17 PRO 92 HG2 -0.03 0.04 0.02 -0.04 2.03 2.02 1yx3A17 PRO 92 HG3 -0.03 0.12 -0.03 -0.04 2.03 2.05 1yx3A17 PRO 92 HD2 0.20 0.05 0.11 -0.04 3.68 4.00 1yx3A17 PRO 92 HD3 0.05 0.33 -0.17 -0.04 3.65 3.82 1yx3A17 TYR 93 H 0.21 0.14 -0.35 -0.55 8.29 7.75 1yx3A17 TYR 93 HA 0.04 0.16 0.55 -0.75 4.56 4.55 1yx3A17 TYR 93 HB2 0.00 0.00 0.04 -0.04 3.06 3.06 1yx3A17 TYR 93 HB3 -0.01 0.01 0.16 -0.04 2.98 3.10 1yx3A17 TYR 93 HD2 0.04 -0.02 0.01 -0.04 7.15 7.14 1yx3A17 TYR 93 HE2 0.02 0.03 -0.00 -0.04 6.85 6.86 1yx3A17 GLY 94 H 0.04 0.31 -0.88 -0.55 8.43 7.35 1yx3A17 GLY 94 HA2 -0.14 0.04 0.36 -0.51 4.01 3.77 1yx3A17 GLY 94 HA3 -0.03 0.14 0.88 -0.51 4.01 4.49 1yx3A17 PRO 95 HA 0.11 0.22 0.36 -0.51 4.44 4.62 1yx3A17 PRO 95 HB2 -0.10 0.02 0.05 -0.04 2.28 2.20 1yx3A17 PRO 95 HB3 -0.12 0.04 -0.01 -0.04 2.02 1.89 1yx3A17 PRO 95 HG2 -0.26 -0.13 0.14 -0.04 2.03 1.74 1yx3A17 PRO 95 HG3 -0.61 0.08 0.05 -0.04 2.03 1.52 1yx3A17 PRO 95 HD2 -0.47 0.08 0.21 -0.04 3.68 3.46 1yx3A17 PRO 95 HD3 -1.04 0.26 0.12 -0.04 3.65 2.96 1yx3A17 ALA 96 H -0.16 0.10 -0.02 -0.55 8.40 7.78 1yx3A17 ALA 96 HA -0.21 0.13 0.41 -0.75 4.34 3.92 1yx3A17 ALA 96 HB3 -0.10 0.04 -0.04 -0.04 1.41 1.26 1yx3A17 LYS 97 H -0.16 -0.05 -0.60 -0.55 8.42 7.06 1yx3A17 LYS 97 HA -0.09 0.06 0.26 -0.75 4.32 3.79 1yx3A17 LYS 97 HB2 -0.07 -0.18 0.09 -0.04 1.87 1.68 1yx3A17 LYS 97 HB3 -0.08 0.26 0.11 -0.04 1.79 2.05 1yx3A17 LYS 97 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.39 1yx3A17 LYS 97 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.44 1yx3A17 LYS 97 HD2 -0.02 0.25 0.02 -0.04 1.69 1.89 1yx3A17 LYS 97 HD3 -0.10 -0.02 -0.21 -0.04 1.68 1.31 1yx3A17 LYS 97 HE2 0.04 -0.05 -0.02 -0.04 2.99 2.93 1yx3A17 LYS 97 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 1yx3A17 GLN 98 H -0.25 0.70 -0.13 -0.55 8.47 8.24 1yx3A17 GLN 98 HA -0.60 0.10 0.40 -0.75 4.36 3.51 1yx3A17 GLN 98 HB2 -0.22 0.09 0.04 -0.04 2.15 2.02 1yx3A17 GLN 98 HB3 -0.37 -0.01 -0.07 -0.04 2.02 1.52 1yx3A17 GLN 98 HG2 0.02 0.07 -0.17 -0.04 2.40 2.28 1yx3A17 GLN 98 HG3 0.27 -0.11 -0.08 -0.04 2.39 2.43 1yx3A17 GLN 98 HE21 0.21 -0.08 -0.01 -0.04 6.97 7.05 1yx3A17 GLN 98 HE22 -0.20 0.05 -0.00 -0.04 7.69 7.49 1yx3A17 ALA 99 H -0.78 0.38 -0.24 -0.55 8.40 7.22 1yx3A17 ALA 99 HA -0.49 0.01 0.26 -0.75 4.34 3.37 1yx3A17 ALA 99 HB3 -0.63 0.00 0.02 -0.04 1.41 0.77 1yx3A17 CYS 100 H -0.29 0.65 -0.20 -0.55 8.50 8.12 1yx3A17 CYS 100 HA -0.16 0.00 0.44 -0.75 4.58 4.11 1yx3A17 CYS 100 HB2 -0.11 0.03 -0.04 -0.04 2.97 2.81 1yx3A17 CYS 100 HB3 -0.13 -0.02 0.08 -0.04 2.97 2.85 1yx3A17 ARG 101 H -0.31 0.38 -0.33 -0.55 8.46 7.65 1yx3A17 ARG 101 HA -0.27 0.00 0.37 -0.75 4.34 3.68 1yx3A17 ARG 101 HB2 -0.65 0.00 0.08 -0.04 1.90 1.29 1yx3A17 ARG 101 HB3 -0.73 0.15 0.22 -0.04 1.80 1.40 1yx3A17 ARG 101 HG2 -0.28 -0.05 -0.27 -0.04 1.67 1.03 1yx3A17 ARG 101 HG3 -0.60 0.09 -0.10 -0.04 1.67 1.01 1yx3A17 ARG 101 HD2 -0.44 0.09 0.02 -0.04 3.22 2.85 1yx3A17 ARG 101 HD3 -0.47 -0.08 -0.00 -0.04 3.22 2.63 1yx3A17 PHE 102 H -0.49 0.54 -0.14 -0.55 8.34 7.69 1yx3A17 PHE 102 HA 0.01 0.05 0.37 -0.75 4.62 4.31 1yx3A17 PHE 102 HB2 -0.03 0.08 0.08 -0.04 3.15 3.24 1yx3A17 PHE 102 HB3 0.02 -0.13 0.09 -0.04 3.06 2.99 1yx3A17 PHE 102 HD2 -0.05 -0.04 -0.11 -0.04 7.28 7.04 1yx3A17 PHE 102 HE2 0.12 0.01 -0.19 -0.04 7.38 7.29 1yx3A17 PHE 102 HZ 0.00 -0.01 -0.04 -0.04 7.32 7.24 1yx3A17 ALA 103 H -0.00 0.36 -0.37 -0.55 8.40 7.83 1yx3A17 ALA 103 HA -0.34 0.05 0.58 -0.75 4.34 3.87 1yx3A17 ALA 103 HB3 -0.29 -0.01 0.09 -0.04 1.41 1.16 1yx3A17 GLY 104 H 0.02 0.32 -0.40 -0.55 8.43 7.82 1yx3A17 GLY 104 HA2 0.10 -0.26 0.39 -0.51 4.01 3.73 1yx3A17 GLY 104 HA3 0.04 0.02 0.55 -0.51 4.01 4.10 1yx3A17 LEU 105 H -0.09 0.58 0.00 -0.55 8.37 8.32 1yx3A17 LEU 105 HA -0.34 0.12 0.47 -0.75 4.35 3.86 1yx3A17 LEU 105 HB2 -0.20 -0.11 0.04 -0.04 1.64 1.34 1yx3A17 LEU 105 HB3 -0.46 0.05 -0.02 -0.04 1.64 1.16 1yx3A17 LEU 105 HG -0.24 -0.04 -0.13 -0.04 1.64 1.19 1yx3A17 LEU 105 HD13 -0.17 -0.03 -0.17 -0.04 0.93 0.52 1yx3A17 LEU 105 HD23 -0.38 0.01 -0.18 -0.04 0.89 0.30 1yx3A17 PRO 106 HA -0.35 0.03 0.37 -0.51 4.44 3.98 1yx3A17 PRO 106 HB2 -0.15 0.05 -0.17 -0.04 2.28 1.96 1yx3A17 PRO 106 HB3 -0.15 -0.02 0.04 -0.04 2.02 1.85 1yx3A17 PRO 106 HG2 -0.08 0.05 -0.00 -0.04 2.03 1.96 1yx3A17 PRO 106 HG3 -0.11 0.05 0.03 -0.04 2.03 1.96 1yx3A17 PRO 106 HD2 -0.80 0.07 0.09 -0.04 3.68 3.00 1yx3A17 PRO 106 HD3 -0.36 0.24 0.20 -0.04 3.65 3.69 1yx3A17 LYS 107 H -0.32 0.07 0.01 -0.55 8.42 7.63 1yx3A17 LYS 107 HA -0.19 0.11 0.23 -0.75 4.32 3.72 1yx3A17 LYS 107 HB2 -0.15 -0.01 0.00 -0.04 1.87 1.67 1yx3A17 LYS 107 HB3 -0.11 0.04 -0.12 -0.04 1.79 1.57 1yx3A17 LYS 107 HG2 -0.24 0.04 -0.03 -0.04 1.46 1.19 1yx3A17 LYS 107 HG3 -0.53 -0.04 0.02 -0.04 1.46 0.88 1yx3A17 LYS 107 HD2 -0.14 -0.01 -0.00 -0.04 1.69 1.49 1yx3A17 LYS 107 HD3 -0.08 0.03 -0.01 -0.04 1.68 1.58 1yx3A17 LYS 107 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.95 1yx3A17 LYS 107 HE3 -0.24 -0.03 -0.03 -0.04 2.99 2.65 1yx3A17 PRO 108 HA -0.04 0.11 0.26 -0.51 4.44 4.26 1yx3A17 PRO 108 HB2 -0.05 -0.15 -0.24 -0.04 2.28 1.79 1yx3A17 PRO 108 HB3 -0.04 0.07 -0.33 -0.04 2.02 1.67 1yx3A17 PRO 108 HG2 -0.09 -0.03 -0.07 -0.04 2.03 1.80 1yx3A17 PRO 108 HG3 -0.11 0.15 -0.04 -0.04 2.03 1.98 1yx3A17 PRO 108 HD2 -0.07 -0.06 0.08 -0.04 3.68 3.59 1yx3A17 PRO 108 HD3 -0.11 0.30 0.12 -0.04 3.65 3.92 1yx3A17 THR 109 H -0.05 0.17 -0.23 -0.55 8.28 7.62 1yx3A17 THR 109 HA -0.02 0.14 0.89 -0.75 4.39 4.65 1yx3A17 THR 109 HB -0.02 0.03 0.13 -0.04 4.32 4.42 1yx3A17 THR 109 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.11 1yx3A17 GLY 110 H -0.02 0.15 0.07 -0.55 8.43 8.09 1yx3A17 GLY 110 HA2 -0.01 0.02 0.22 -0.51 4.01 3.73 1yx3A17 GLY 110 HA3 -0.02 0.20 0.81 -0.51 4.01 4.50 1yx3A17 CYS 111 H -0.02 0.04 -0.00 -0.55 8.50 7.97 1yx3A17 CYS 111 HA -0.03 0.12 0.56 -0.75 4.58 4.48 1yx3A17 CYS 111 HB2 -0.01 -0.03 0.21 -0.04 2.97 3.10 1yx3A17 CYS 111 HB3 -0.01 0.04 0.09 -0.04 2.97 3.05 1yx3A17 VAL 112 H -0.02 0.45 -0.00 -0.55 8.24 8.11 1yx3A17 VAL 112 HA -0.01 0.22 0.64 -0.75 4.13 4.22 1yx3A17 VAL 112 HB -0.01 0.04 0.05 -0.04 2.12 2.15 1yx3A17 VAL 112 HG13 -0.01 0.00 0.02 -0.04 0.97 0.94 1yx3A17 VAL 112 HG23 -0.01 0.00 -0.20 -0.04 0.95 0.70