============================================================================= 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 -6.375 -12.150 -14.158 -99.200 -91.000 TYR 19 0.840 1.892 -2.821 -5.866 -99.200 -91.000 TRP 26 1.040 -5.874 -4.406 -14.849 -99.200 -91.000 TRP6 26 1.020 -7.577 -2.903 -15.499 -99.200 -91.000 HIS 46 0.900 -11.095 6.477 -6.063 -99.200 -91.000 TRP 47 1.040 -13.957 1.889 -11.351 -99.200 -91.000 TRP6 47 1.020 -12.977 -0.133 -12.073 -99.200 -91.000 PHE 52 1.000 -3.875 9.713 -17.862 -99.200 -91.000 TYR 56 0.840 2.055 7.990 -19.209 -99.200 -91.000 TYR 57 0.840 3.238 -0.813 -18.159 -99.200 -91.000 TYR 60 0.840 1.817 7.945 -24.091 -99.200 -91.000 TYR 86 0.840 -10.124 15.624 -6.655 -99.200 -91.000 TYR 88 0.840 -0.169 12.858 -1.371 -99.200 -91.000 PHE 91 1.000 -6.028 6.332 -6.244 -99.200 -91.000 TYR 93 0.840 -1.576 1.770 2.293 -99.200 -91.000 PHE 102 1.000 -6.787 0.346 -6.023 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yx3A7 MET 1 H 0.01 0.00 0.07 -0.55 8.47 8.01 1yx3A7 MET 1 HA 0.01 -0.03 0.23 -0.75 4.52 3.98 1yx3A7 MET 1 HB2 0.01 -0.11 0.05 -0.04 2.15 2.06 1yx3A7 MET 1 HB3 0.01 0.07 -0.03 -0.04 2.03 2.04 1yx3A7 MET 1 HG2 0.01 -0.00 0.04 -0.04 2.63 2.64 1yx3A7 MET 1 HG3 0.01 -0.03 0.04 -0.04 2.56 2.54 1yx3A7 MET 1 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.05 1yx3A7 ALA 2 H 0.02 0.04 0.06 -0.55 8.40 7.97 1yx3A7 ALA 2 HA 0.03 -0.06 0.37 -0.75 4.34 3.92 1yx3A7 ALA 2 HB3 0.03 0.08 0.17 -0.04 1.41 1.65 1yx3A7 ASP 3 H 0.03 0.31 0.14 -0.55 8.40 8.34 1yx3A7 ASP 3 HA 0.02 0.22 0.79 -0.75 4.63 4.91 1yx3A7 ASP 3 HB2 0.02 -0.03 -0.26 -0.04 2.71 2.41 1yx3A7 ASP 3 HB3 0.02 0.04 -0.05 -0.04 2.70 2.67 1yx3A7 THR 4 H 0.02 0.22 0.12 -0.55 8.28 8.09 1yx3A7 THR 4 HA 0.06 0.25 0.92 -0.75 4.39 4.86 1yx3A7 THR 4 HB 0.01 -0.04 -0.43 -0.04 4.32 3.83 1yx3A7 THR 4 HG23 0.02 -0.01 -0.38 -0.04 1.22 0.81 1yx3A7 ILE 5 H 0.10 0.69 0.21 -0.55 8.25 8.70 1yx3A7 ILE 5 HA 0.05 0.15 0.87 -0.75 4.18 4.49 1yx3A7 ILE 5 HB 0.08 0.01 -0.05 -0.04 1.89 1.89 1yx3A7 ILE 5 HG12 0.16 0.17 0.10 -0.04 1.49 1.88 1yx3A7 ILE 5 HG13 0.28 -0.14 0.15 -0.04 1.21 1.46 1yx3A7 ILE 5 HG23 0.04 0.02 -0.10 -0.04 0.93 0.85 1yx3A7 ILE 5 HD13 0.07 -0.00 -0.02 -0.04 0.88 0.89 1yx3A7 GLU 6 H 0.03 0.22 0.06 -0.55 8.60 8.37 1yx3A7 GLU 6 HA -0.01 0.18 0.54 -0.75 4.29 4.25 1yx3A7 GLU 6 HB2 -0.01 0.04 -0.12 -0.04 2.09 1.96 1yx3A7 GLU 6 HB3 0.00 0.02 0.10 -0.04 1.99 2.07 1yx3A7 GLU 6 HG2 -0.01 -0.07 -0.53 -0.04 2.34 1.70 1yx3A7 GLU 6 HG3 -0.04 -0.04 -0.42 -0.04 2.34 1.80 1yx3A7 VAL 7 H 0.05 0.86 0.15 -0.55 8.24 8.75 1yx3A7 VAL 7 HA 0.05 0.17 0.80 -0.75 4.13 4.39 1yx3A7 VAL 7 HB 0.19 -0.02 0.26 -0.04 2.12 2.51 1yx3A7 VAL 7 HG13 0.05 -0.03 -0.05 -0.04 0.97 0.90 1yx3A7 VAL 7 HG23 0.18 0.03 -0.13 -0.04 0.95 1.00 1yx3A7 ASP 8 H 0.01 0.38 -0.06 -0.55 8.40 8.19 1yx3A7 ASP 8 HA -0.00 0.07 0.35 -0.75 4.63 4.30 1yx3A7 ASP 8 HB2 0.00 0.00 -0.05 -0.04 2.71 2.62 1yx3A7 ASP 8 HB3 0.00 0.13 0.08 -0.04 2.70 2.88 1yx3A7 GLY 9 H -0.02 0.54 0.29 -0.55 8.43 8.69 1yx3A7 GLY 9 HA2 -0.04 0.18 0.59 -0.51 4.01 4.23 1yx3A7 GLY 9 HA3 -0.03 0.03 0.29 -0.51 4.01 3.78 1yx3A7 LYS 10 H -0.06 0.25 -0.19 -0.55 8.42 7.86 1yx3A7 LYS 10 HA -0.25 0.22 0.94 -0.75 4.32 4.47 1yx3A7 LYS 10 HB2 -0.09 -0.02 0.24 -0.04 1.87 1.96 1yx3A7 LYS 10 HB3 -0.71 0.02 0.02 -0.04 1.79 1.08 1yx3A7 LYS 10 HG2 -0.05 -0.08 -0.19 -0.04 1.46 1.10 1yx3A7 LYS 10 HG3 0.01 -0.03 0.00 -0.04 1.46 1.41 1yx3A7 LYS 10 HD2 -0.13 -0.01 -0.01 -0.04 1.69 1.50 1yx3A7 LYS 10 HD3 -0.13 0.18 -0.04 -0.04 1.68 1.65 1yx3A7 LYS 10 HE2 -0.03 -0.01 -0.08 -0.04 2.99 2.83 1yx3A7 LYS 10 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.88 1yx3A7 GLN 11 H -0.24 0.24 -0.01 -0.55 8.47 7.90 1yx3A7 GLN 11 HA -0.10 0.35 0.72 -0.75 4.36 4.57 1yx3A7 GLN 11 HB2 -0.10 0.01 0.06 -0.04 2.15 2.09 1yx3A7 GLN 11 HB3 -0.05 0.01 -0.22 -0.04 2.02 1.72 1yx3A7 GLN 11 HG2 -0.05 -0.03 -0.28 -0.04 2.40 2.00 1yx3A7 GLN 11 HG3 -0.08 -0.01 -0.20 -0.04 2.39 2.06 1yx3A7 GLN 11 HE21 -0.02 0.01 -0.07 -0.04 6.97 6.85 1yx3A7 GLN 11 HE22 -0.04 0.01 -0.11 -0.04 7.69 7.51 1yx3A7 PHE 12 H 0.07 0.71 0.29 -0.55 8.34 8.85 1yx3A7 PHE 12 HA 0.03 0.13 0.79 -0.75 4.62 4.80 1yx3A7 PHE 12 HB2 0.03 -0.02 0.13 -0.04 3.15 3.25 1yx3A7 PHE 12 HB3 0.05 0.04 0.01 -0.04 3.06 3.12 1yx3A7 PHE 12 HD2 0.01 0.07 0.03 -0.04 7.28 7.36 1yx3A7 PHE 12 HE2 -0.02 -0.01 0.02 -0.04 7.38 7.33 1yx3A7 PHE 12 HZ -0.04 -0.01 0.00 -0.04 7.32 7.24 1yx3A7 ALA 13 H 0.14 0.14 0.14 -0.55 8.40 8.29 1yx3A7 ALA 13 HA 0.07 0.14 0.58 -0.75 4.34 4.38 1yx3A7 ALA 13 HB3 0.07 0.04 0.12 -0.04 1.41 1.60 1yx3A7 VAL 14 H 0.06 0.77 0.44 -0.55 8.24 8.96 1yx3A7 VAL 14 HA 0.08 -0.09 1.03 -0.75 4.13 4.40 1yx3A7 VAL 14 HB 0.05 -0.03 -0.08 -0.04 2.12 2.01 1yx3A7 VAL 14 HG13 0.09 0.01 -0.33 -0.04 0.97 0.69 1yx3A7 VAL 14 HG23 0.05 -0.00 -0.23 -0.04 0.95 0.72 1yx3A7 ASP 15 H 0.09 0.83 0.35 -0.55 8.40 9.12 1yx3A7 ASP 15 HA 0.05 0.15 0.62 -0.75 4.63 4.70 1yx3A7 ASP 15 HB2 0.07 0.15 0.12 -0.04 2.71 3.02 1yx3A7 ASP 15 HB3 0.17 -0.12 0.13 -0.04 2.70 2.83 1yx3A7 GLU 16 H 0.05 0.21 0.20 -0.55 8.60 8.52 1yx3A7 GLU 16 HA 0.04 0.12 0.33 -0.75 4.29 4.02 1yx3A7 GLU 16 HB2 0.03 0.00 0.17 -0.04 2.09 2.26 1yx3A7 GLU 16 HB3 0.03 0.04 0.05 -0.04 1.99 2.08 1yx3A7 GLU 16 HG2 0.03 0.05 0.04 -0.04 2.34 2.41 1yx3A7 GLU 16 HG3 0.02 0.01 0.12 -0.04 2.34 2.46 1yx3A7 GLU 17 H 0.10 -0.02 -0.32 -0.55 8.60 7.81 1yx3A7 GLU 17 HA 0.08 0.18 0.63 -0.75 4.29 4.43 1yx3A7 GLU 17 HB2 0.20 -0.07 -0.04 -0.04 2.09 2.13 1yx3A7 GLU 17 HB3 0.35 0.08 -0.06 -0.04 1.99 2.32 1yx3A7 GLU 17 HG2 0.06 0.02 -0.03 -0.04 2.34 2.34 1yx3A7 GLU 17 HG3 0.08 0.06 0.00 -0.04 2.34 2.44 1yx3A7 GLY 18 H 0.09 0.19 -0.50 -0.55 8.43 7.66 1yx3A7 GLY 18 HA2 -0.04 0.04 0.20 -0.51 4.01 3.69 1yx3A7 GLY 18 HA3 -0.15 0.20 0.72 -0.51 4.01 4.28 1yx3A7 TYR 19 H 0.12 0.07 0.11 -0.55 8.29 8.03 1yx3A7 TYR 19 HA -0.03 0.28 0.79 -0.75 4.56 4.85 1yx3A7 TYR 19 HB2 -0.03 -0.14 -0.08 -0.04 3.06 2.77 1yx3A7 TYR 19 HB3 -0.05 0.12 -0.21 -0.04 2.98 2.80 1yx3A7 TYR 19 HD2 -0.07 -0.00 -0.25 -0.04 7.15 6.78 1yx3A7 TYR 19 HE2 -0.09 0.06 -0.09 -0.04 6.85 6.69 1yx3A7 LEU 20 H 0.09 0.25 0.02 -0.55 8.37 8.18 1yx3A7 LEU 20 HA 0.09 0.08 0.38 -0.75 4.35 4.15 1yx3A7 LEU 20 HB2 0.12 0.05 0.11 -0.04 1.64 1.88 1yx3A7 LEU 20 HB3 0.09 0.05 0.11 -0.04 1.64 1.85 1yx3A7 LEU 20 HG 0.10 -0.33 -0.12 -0.04 1.64 1.26 1yx3A7 LEU 20 HD13 0.08 0.06 -0.03 -0.04 0.93 1.01 1yx3A7 LEU 20 HD23 0.21 0.07 0.08 -0.04 0.89 1.22 1yx3A7 SER 21 H 0.09 0.41 0.38 -0.55 8.46 8.79 1yx3A7 SER 21 HA 0.06 0.18 0.89 -0.75 4.49 4.86 1yx3A7 SER 21 HB2 0.06 -0.02 -0.07 -0.04 3.95 3.88 1yx3A7 SER 21 HB3 0.05 0.03 0.05 -0.04 3.93 4.01 1yx3A7 ASN 22 H 0.08 0.16 -0.19 -0.55 8.53 8.04 1yx3A7 ASN 22 HA 0.09 0.10 0.47 -0.75 4.76 4.66 1yx3A7 ASN 22 HB2 0.13 0.14 -0.06 -0.04 2.88 3.05 1yx3A7 ASN 22 HB3 0.17 -0.05 -0.07 -0.04 2.79 2.80 1yx3A7 ASN 22 HD21 0.38 -0.06 -0.01 -0.04 7.03 7.29 1yx3A7 ASN 22 HD22 0.21 -0.00 -0.03 -0.04 7.74 7.88 1yx3A7 LEU 23 H 0.10 0.04 0.01 -0.55 8.37 7.98 1yx3A7 LEU 23 HA 0.11 0.14 0.30 -0.75 4.35 4.15 1yx3A7 LEU 23 HB2 0.11 0.13 0.02 -0.04 1.64 1.86 1yx3A7 LEU 23 HB3 0.14 0.09 0.11 -0.04 1.64 1.95 1yx3A7 LEU 23 HG 0.07 -0.20 -0.17 -0.04 1.64 1.30 1yx3A7 LEU 23 HD13 0.17 0.02 -0.04 -0.04 0.93 1.03 1yx3A7 LEU 23 HD23 -0.02 0.01 0.09 -0.04 0.89 0.93 1yx3A7 ASN 24 H 0.11 0.16 0.17 -0.55 8.53 8.43 1yx3A7 ASN 24 HA 0.09 0.04 0.43 -0.75 4.76 4.56 1yx3A7 ASN 24 HB2 0.10 0.09 -0.05 -0.04 2.88 2.97 1yx3A7 ASN 24 HB3 0.14 -0.01 0.09 -0.04 2.79 2.96 1yx3A7 ASN 24 HD21 0.12 -0.03 -0.00 -0.04 7.03 7.07 1yx3A7 ASN 24 HD22 0.08 -0.02 -0.03 -0.04 7.74 7.73 1yx3A7 ASP 25 H 0.15 0.44 0.37 -0.55 8.40 8.82 1yx3A7 ASP 25 HA 0.14 0.23 0.90 -0.75 4.63 5.14 1yx3A7 ASP 25 HB2 0.12 -0.00 -0.05 -0.04 2.71 2.74 1yx3A7 ASP 25 HB3 0.15 -0.13 0.13 -0.04 2.70 2.81 1yx3A7 TRP 26 H 0.12 0.03 0.12 -0.55 7.97 7.69 1yx3A7 TRP 26 HA -0.25 -0.11 0.43 -0.75 4.62 3.93 1yx3A7 TRP 26 HB2 -0.04 -0.02 -0.06 -0.04 3.23 3.06 1yx3A7 TRP 26 HB3 0.00 0.30 0.32 -0.04 3.23 3.81 1yx3A7 TRP 26 HD1 -0.10 -0.10 -0.06 -0.04 7.22 6.92 1yx3A7 TRP 26 HE1 -0.01 0.22 -0.12 -0.04 10.20 10.25 1yx3A7 TRP 26 HE3 0.05 0.08 -0.06 -0.04 7.59 7.63 1yx3A7 TRP 26 HZ2 0.09 0.04 -0.04 -0.04 7.44 7.49 1yx3A7 TRP 26 HZ3 0.14 -0.03 -0.08 -0.04 7.13 7.11 1yx3A7 TRP 26 HH2 0.35 -0.07 -0.09 -0.04 7.19 7.34 1yx3A7 VAL 27 H -0.72 0.05 0.16 -0.55 8.24 7.18 1yx3A7 VAL 27 HA -0.33 0.35 0.90 -0.75 4.13 4.29 1yx3A7 VAL 27 HB -0.17 -0.00 0.14 -0.04 2.12 2.04 1yx3A7 VAL 27 HG13 0.01 0.02 -0.05 -0.04 0.97 0.91 1yx3A7 VAL 27 HG23 -0.24 -0.07 0.03 -0.04 0.95 0.63 1yx3A7 PRO 28 HA -0.42 0.15 0.41 -0.51 4.44 4.07 1yx3A7 PRO 28 HB2 -0.11 0.00 0.04 -0.04 2.28 2.16 1yx3A7 PRO 28 HB3 -0.08 0.07 0.10 -0.04 2.02 2.06 1yx3A7 PRO 28 HG2 -0.11 0.06 0.10 -0.04 2.03 2.03 1yx3A7 PRO 28 HG3 -0.06 0.12 0.10 -0.04 2.03 2.15 1yx3A7 PRO 28 HD2 -0.18 0.07 0.23 -0.04 3.68 3.76 1yx3A7 PRO 28 HD3 -0.21 0.30 0.24 -0.04 3.65 3.93 1yx3A7 GLY 29 H -0.20 0.16 -0.27 -0.55 8.43 7.57 1yx3A7 GLY 29 HA2 -0.00 0.07 0.38 -0.51 4.01 3.94 1yx3A7 GLY 29 HA3 -0.05 0.09 0.26 -0.51 4.01 3.79 1yx3A7 VAL 30 H -0.45 0.42 -0.40 -0.55 8.24 7.27 1yx3A7 VAL 30 HA -0.10 0.02 0.47 -0.75 4.13 3.77 1yx3A7 VAL 30 HB -0.77 0.22 0.13 -0.04 2.12 1.66 1yx3A7 VAL 30 HG13 0.04 0.01 -0.04 -0.04 0.97 0.94 1yx3A7 VAL 30 HG23 -0.76 -0.04 0.11 -0.04 0.95 0.22 1yx3A7 ALA 31 H -0.14 0.27 -0.13 -0.55 8.40 7.85 1yx3A7 ALA 31 HA 0.18 0.12 0.56 -0.75 4.34 4.44 1yx3A7 ALA 31 HB3 0.08 0.06 0.11 -0.04 1.41 1.62 1yx3A7 ASP 32 H 0.08 0.40 -0.10 -0.55 8.40 8.24 1yx3A7 ASP 32 HA 0.01 0.04 0.42 -0.75 4.63 4.35 1yx3A7 ASP 32 HB2 0.06 0.05 0.20 -0.04 2.71 2.97 1yx3A7 ASP 32 HB3 0.06 0.00 -0.00 -0.04 2.70 2.72 1yx3A7 VAL 33 H 0.01 0.66 -0.05 -0.55 8.24 8.31 1yx3A7 VAL 33 HA 0.01 0.03 0.42 -0.75 4.13 3.83 1yx3A7 VAL 33 HB 0.03 0.08 0.11 -0.04 2.12 2.29 1yx3A7 VAL 33 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.83 1yx3A7 VAL 33 HG23 0.03 0.04 0.04 -0.04 0.95 1.01 1yx3A7 MET 34 H 0.04 0.51 -0.22 -0.55 8.47 8.26 1yx3A7 MET 34 HA 0.05 0.01 0.39 -0.75 4.52 4.22 1yx3A7 MET 34 HB2 0.13 0.22 0.22 -0.04 2.15 2.68 1yx3A7 MET 34 HB3 0.39 0.01 0.16 -0.04 2.03 2.54 1yx3A7 MET 34 HG2 0.04 0.15 -0.20 -0.04 2.63 2.58 1yx3A7 MET 34 HG3 0.06 -0.08 -0.08 -0.04 2.56 2.42 1yx3A7 MET 34 HE3 0.03 0.02 -0.00 -0.04 2.10 2.11 1yx3A7 ALA 35 H -0.05 0.67 -0.13 -0.55 8.40 8.35 1yx3A7 ALA 35 HA -0.02 -0.01 0.45 -0.75 4.34 4.01 1yx3A7 ALA 35 HB3 -0.49 0.11 0.15 -0.04 1.41 1.14 1yx3A7 LYS 36 H -0.04 0.50 -0.25 -0.55 8.42 8.08 1yx3A7 LYS 36 HA -0.04 -0.02 0.41 -0.75 4.32 3.93 1yx3A7 LYS 36 HB2 -0.01 0.02 0.12 -0.04 1.87 1.95 1yx3A7 LYS 36 HB3 -0.01 0.19 0.21 -0.04 1.79 2.14 1yx3A7 LYS 36 HG2 -0.01 0.03 -0.16 -0.04 1.46 1.28 1yx3A7 LYS 36 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.40 1yx3A7 LYS 36 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.59 1yx3A7 LYS 36 HD3 0.00 0.00 0.00 -0.04 1.68 1.65 1yx3A7 LYS 36 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1yx3A7 LYS 36 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 1yx3A7 GLN 37 H 0.00 0.49 -0.24 -0.55 8.47 8.17 1yx3A7 GLN 37 HA -0.02 0.01 0.44 -0.75 4.36 4.04 1yx3A7 GLN 37 HB2 -0.01 0.20 0.20 -0.04 2.15 2.50 1yx3A7 GLN 37 HB3 -0.03 -0.05 0.04 -0.04 2.02 1.93 1yx3A7 GLN 37 HG2 -0.01 -0.08 0.02 -0.04 2.40 2.30 1yx3A7 GLN 37 HG3 0.00 0.30 0.11 -0.04 2.39 2.76 1yx3A7 GLN 37 HE21 0.00 -0.06 -0.07 -0.04 6.97 6.80 1yx3A7 GLN 37 HE22 0.00 -0.03 -0.04 -0.04 7.69 7.58 1yx3A7 ASP 38 H 0.02 0.43 -0.08 -0.55 8.40 8.23 1yx3A7 ASP 38 HA -0.10 0.06 0.41 -0.75 4.63 4.24 1yx3A7 ASP 38 HB2 0.16 0.04 0.15 -0.04 2.71 3.02 1yx3A7 ASP 38 HB3 0.01 -0.07 0.05 -0.04 2.70 2.65 1yx3A7 ASN 39 H -0.03 0.32 -0.54 -0.55 8.53 7.74 1yx3A7 ASN 39 HA -0.04 0.02 0.24 -0.75 4.76 4.22 1yx3A7 ASN 39 HB2 -0.04 0.24 -0.08 -0.04 2.88 2.96 1yx3A7 ASN 39 HB3 -0.03 -0.12 0.23 -0.04 2.79 2.82 1yx3A7 ASN 39 HD21 -0.02 -0.04 0.01 -0.04 7.03 6.94 1yx3A7 ASN 39 HD22 -0.02 -0.07 0.02 -0.04 7.74 7.63 1yx3A7 LEU 40 H -0.06 0.30 -0.23 -0.55 8.37 7.83 1yx3A7 LEU 40 HA -0.09 0.13 0.79 -0.75 4.35 4.43 1yx3A7 LEU 40 HB2 0.02 0.09 -0.12 -0.04 1.64 1.59 1yx3A7 LEU 40 HB3 -0.03 -0.07 0.05 -0.04 1.64 1.56 1yx3A7 LEU 40 HG -0.13 0.03 0.02 -0.04 1.64 1.53 1yx3A7 LEU 40 HD13 0.18 0.03 0.01 -0.04 0.93 1.10 1yx3A7 LEU 40 HD23 -0.49 0.01 -0.30 -0.04 0.89 0.07 1yx3A7 GLU 41 H -0.13 0.19 0.12 -0.55 8.60 8.23 1yx3A7 GLU 41 HA -0.15 0.04 0.46 -0.75 4.29 3.90 1yx3A7 GLU 41 HB2 -0.08 -0.00 0.13 -0.04 2.09 2.10 1yx3A7 GLU 41 HB3 -0.05 -0.02 -0.09 -0.04 1.99 1.79 1yx3A7 GLU 41 HG2 -0.05 0.02 -0.04 -0.04 2.34 2.23 1yx3A7 GLU 41 HG3 -0.05 0.08 0.01 -0.04 2.34 2.33 1yx3A7 LEU 42 H -0.21 0.18 0.16 -0.55 8.37 7.96 1yx3A7 LEU 42 HA -0.56 0.07 0.75 -0.75 4.35 3.85 1yx3A7 LEU 42 HB2 -0.39 -0.01 0.16 -0.04 1.64 1.36 1yx3A7 LEU 42 HB3 -1.00 -0.06 -0.00 -0.04 1.64 0.54 1yx3A7 LEU 42 HG -0.66 0.14 0.04 -0.04 1.64 1.12 1yx3A7 LEU 42 HD13 -1.06 0.01 -0.09 -0.04 0.93 -0.25 1yx3A7 LEU 42 HD23 -1.04 0.00 -0.12 -0.04 0.89 -0.31 1yx3A7 THR 43 H 0.63 0.15 0.19 -0.55 8.28 8.70 1yx3A7 THR 43 HA 0.22 0.29 0.79 -0.75 4.39 4.95 1yx3A7 THR 43 HB 0.10 -0.07 0.22 -0.04 4.32 4.53 1yx3A7 THR 43 HG23 0.10 0.08 -0.05 -0.04 1.22 1.31 1yx3A7 GLU 44 H 0.15 0.24 0.15 -0.55 8.60 8.59 1yx3A7 GLU 44 HA 0.25 0.12 0.41 -0.75 4.29 4.32 1yx3A7 GLU 44 HB2 0.08 -0.00 0.08 -0.04 2.09 2.21 1yx3A7 GLU 44 HB3 0.09 0.07 0.05 -0.04 1.99 2.17 1yx3A7 GLU 44 HG2 0.05 0.07 0.04 -0.04 2.34 2.47 1yx3A7 GLU 44 HG3 0.07 0.03 0.06 -0.04 2.34 2.46 1yx3A7 GLU 45 H 0.05 0.06 -0.25 -0.55 8.60 7.91 1yx3A7 GLU 45 HA 0.03 0.14 0.39 -0.75 4.29 4.09 1yx3A7 GLU 45 HB2 -0.37 -0.04 0.08 -0.04 2.09 1.72 1yx3A7 GLU 45 HB3 -0.13 0.06 0.01 -0.04 1.99 1.88 1yx3A7 GLU 45 HG2 0.05 0.07 0.02 -0.04 2.34 2.44 1yx3A7 GLU 45 HG3 0.00 -0.11 0.06 -0.04 2.34 2.26 1yx3A7 HIS 46 H -0.10 0.03 -0.17 -0.55 8.41 7.62 1yx3A7 HIS 46 HA 0.05 0.08 0.38 -0.75 4.63 4.39 1yx3A7 HIS 46 HB2 -0.22 -0.02 0.18 -0.04 3.26 3.17 1yx3A7 HIS 46 HB3 -0.15 0.08 0.01 -0.04 3.20 3.10 1yx3A7 HIS 46 HD2 -1.48 -0.03 -0.09 -0.04 6.97 5.33 1yx3A7 HIS 46 HE1 -0.20 0.04 0.12 -0.04 7.75 7.67 1yx3A7 TRP 47 H 0.28 0.69 -0.12 -0.55 7.97 8.27 1yx3A7 TRP 47 HA 0.17 0.03 0.31 -0.75 4.62 4.38 1yx3A7 TRP 47 HB2 0.09 0.04 0.05 -0.04 3.23 3.36 1yx3A7 TRP 47 HB3 0.11 0.00 -0.04 -0.04 3.23 3.26 1yx3A7 TRP 47 HD1 0.05 0.02 -0.44 -0.04 7.22 6.81 1yx3A7 TRP 47 HE1 -0.01 0.09 -0.02 -0.04 10.20 10.22 1yx3A7 TRP 47 HE3 0.21 -0.03 0.03 -0.04 7.59 7.76 1yx3A7 TRP 47 HZ2 -0.03 -0.00 -0.04 -0.04 7.44 7.33 1yx3A7 TRP 47 HZ3 0.24 -0.00 0.04 -0.04 7.13 7.36 1yx3A7 TRP 47 HH2 -0.03 0.10 0.04 -0.04 7.19 7.27 1yx3A7 ASP 48 H 0.26 0.43 -0.41 -0.55 8.40 8.13 1yx3A7 ASP 48 HA 0.23 0.05 0.46 -0.75 4.63 4.61 1yx3A7 ASP 48 HB2 0.14 0.08 0.13 -0.04 2.71 3.02 1yx3A7 ASP 48 HB3 0.11 0.09 0.14 -0.04 2.70 3.00 1yx3A7 ILE 49 H 0.17 0.45 -0.13 -0.55 8.25 8.18 1yx3A7 ILE 49 HA 0.14 0.02 0.47 -0.75 4.18 4.05 1yx3A7 ILE 49 HB 0.28 0.12 0.16 -0.04 1.89 2.42 1yx3A7 ILE 49 HG12 0.02 -0.06 0.01 -0.04 1.49 1.42 1yx3A7 ILE 49 HG13 0.09 0.29 0.13 -0.04 1.21 1.67 1yx3A7 ILE 49 HG23 0.12 -0.02 -0.08 -0.04 0.93 0.91 1yx3A7 ILE 49 HD13 0.17 -0.04 -0.05 -0.04 0.88 0.92 1yx3A7 ILE 50 H 0.21 0.68 -0.07 -0.55 8.25 8.52 1yx3A7 ILE 50 HA 0.05 0.06 0.44 -0.75 4.18 3.98 1yx3A7 ILE 50 HB 0.23 0.06 0.12 -0.04 1.89 2.27 1yx3A7 ILE 50 HG12 0.16 0.02 -0.01 -0.04 1.49 1.62 1yx3A7 ILE 50 HG13 0.15 0.23 0.01 -0.04 1.21 1.56 1yx3A7 ILE 50 HG23 0.13 -0.01 -0.23 -0.04 0.93 0.78 1yx3A7 ILE 50 HD13 -0.46 -0.03 -0.14 -0.04 0.88 0.21 1yx3A7 ASN 51 H 0.26 0.64 -0.13 -0.55 8.53 8.76 1yx3A7 ASN 51 HA 0.10 0.04 0.44 -0.75 4.76 4.60 1yx3A7 ASN 51 HB2 0.29 0.02 0.14 -0.04 2.88 3.29 1yx3A7 ASN 51 HB3 0.23 0.09 0.18 -0.04 2.79 3.25 1yx3A7 ASN 51 HD21 0.16 0.01 -0.01 -0.04 7.03 7.15 1yx3A7 ASN 51 HD22 0.12 -0.02 -0.03 -0.04 7.74 7.77 1yx3A7 PHE 52 H 0.27 0.55 -0.25 -0.55 8.34 8.36 1yx3A7 PHE 52 HA 0.09 0.00 0.38 -0.75 4.62 4.34 1yx3A7 PHE 52 HB2 0.07 0.12 0.13 -0.04 3.15 3.43 1yx3A7 PHE 52 HB3 0.04 0.08 0.19 -0.04 3.06 3.33 1yx3A7 PHE 52 HD2 0.01 0.03 -0.11 -0.04 7.28 7.17 1yx3A7 PHE 52 HE2 -0.08 -0.01 -0.06 -0.04 7.38 7.19 1yx3A7 PHE 52 HZ 0.00 -0.00 -0.03 -0.04 7.32 7.24 1yx3A7 LEU 53 H 0.18 0.67 -0.12 -0.55 8.37 8.56 1yx3A7 LEU 53 HA 0.07 -0.02 0.47 -0.75 4.35 4.11 1yx3A7 LEU 53 HB2 -0.03 0.15 0.10 -0.04 1.64 1.82 1yx3A7 LEU 53 HB3 -0.04 -0.03 -0.02 -0.04 1.64 1.52 1yx3A7 LEU 53 HG 0.10 0.14 0.03 -0.04 1.64 1.88 1yx3A7 LEU 53 HD13 -0.08 -0.01 -0.19 -0.04 0.93 0.60 1yx3A7 LEU 53 HD23 0.04 -0.03 -0.01 -0.04 0.89 0.85 1yx3A7 ARG 54 H -0.08 0.46 -0.28 -0.55 8.46 8.01 1yx3A7 ARG 54 HA -0.16 0.08 0.48 -0.75 4.34 3.99 1yx3A7 ARG 54 HB2 -0.47 0.05 0.15 -0.04 1.90 1.59 1yx3A7 ARG 54 HB3 -0.08 0.15 0.25 -0.04 1.80 2.08 1yx3A7 ARG 54 HG2 0.01 -0.05 -0.01 -0.04 1.67 1.58 1yx3A7 ARG 54 HG3 -0.04 -0.05 -0.18 -0.04 1.67 1.36 1yx3A7 ARG 54 HD2 -0.28 -0.05 0.02 -0.04 3.22 2.87 1yx3A7 ARG 54 HD3 0.06 0.07 0.03 -0.04 3.22 3.34 1yx3A7 GLU 55 H -0.02 0.65 -0.03 -0.55 8.60 8.65 1yx3A7 GLU 55 HA -0.03 0.03 0.37 -0.75 4.29 3.91 1yx3A7 GLU 55 HB2 -0.12 0.10 0.18 -0.04 2.09 2.21 1yx3A7 GLU 55 HB3 -0.05 -0.06 0.02 -0.04 1.99 1.87 1yx3A7 GLU 55 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 1yx3A7 GLU 55 HG3 0.02 0.26 0.09 -0.04 2.34 2.67 1yx3A7 TYR 56 H -0.03 0.67 -0.10 -0.55 8.29 8.28 1yx3A7 TYR 56 HA 0.22 -0.02 0.36 -0.75 4.56 4.36 1yx3A7 TYR 56 HB2 -0.42 0.06 0.12 -0.04 3.06 2.78 1yx3A7 TYR 56 HB3 -0.05 0.07 0.17 -0.04 2.98 3.13 1yx3A7 TYR 56 HD2 -0.14 0.18 -0.05 -0.04 7.15 7.10 1yx3A7 TYR 56 HE2 -0.20 -0.05 -0.17 -0.04 6.85 6.39 1yx3A7 TYR 57 H 0.21 0.70 -0.11 -0.55 8.29 8.53 1yx3A7 TYR 57 HA 0.03 -0.03 0.49 -0.75 4.56 4.30 1yx3A7 TYR 57 HB2 0.04 -0.02 0.05 -0.04 3.06 3.09 1yx3A7 TYR 57 HB3 -0.04 0.15 0.11 -0.04 2.98 3.16 1yx3A7 TYR 57 HD2 -0.01 0.03 -0.34 -0.04 7.15 6.79 1yx3A7 TYR 57 HE2 -0.01 -0.02 -0.12 -0.04 6.85 6.66 1yx3A7 GLU 58 H 0.04 0.63 -0.09 -0.55 8.60 8.63 1yx3A7 GLU 58 HA -0.13 0.05 0.39 -0.75 4.29 3.84 1yx3A7 GLU 58 HB2 0.04 0.11 0.13 -0.04 2.09 2.33 1yx3A7 GLU 58 HB3 -0.03 -0.03 0.03 -0.04 1.99 1.93 1yx3A7 GLU 58 HG2 -0.03 -0.04 0.10 -0.04 2.34 2.34 1yx3A7 GLU 58 HG3 0.02 -0.03 0.07 -0.04 2.34 2.37 1yx3A7 GLU 59 H -0.14 0.23 -0.41 -0.55 8.60 7.74 1yx3A7 GLU 59 HA -0.23 0.17 0.97 -0.75 4.29 4.45 1yx3A7 GLU 59 HB2 -0.23 -0.03 0.03 -0.04 2.09 1.81 1yx3A7 GLU 59 HB3 -0.48 0.05 0.13 -0.04 1.99 1.65 1yx3A7 GLU 59 HG2 -0.79 -0.01 -0.19 -0.04 2.34 1.31 1yx3A7 GLU 59 HG3 -0.32 -0.02 0.05 -0.04 2.34 2.01 1yx3A7 TYR 60 H -0.21 0.48 0.16 -0.55 8.29 8.18 1yx3A7 TYR 60 HA -0.21 0.11 0.59 -0.75 4.56 4.29 1yx3A7 TYR 60 HB2 -0.74 0.19 0.19 -0.04 3.06 2.66 1yx3A7 TYR 60 HB3 -0.40 -0.08 0.10 -0.04 2.98 2.57 1yx3A7 TYR 60 HD2 -0.41 0.06 0.12 -0.04 7.15 6.88 1yx3A7 TYR 60 HE2 -0.12 -0.02 -0.03 -0.04 6.85 6.63 1yx3A7 GLN 61 H -0.23 0.21 -0.14 -0.55 8.47 7.76 1yx3A7 GLN 61 HA -0.57 0.25 0.35 -0.75 4.36 3.63 1yx3A7 GLN 61 HB2 -0.13 0.18 -0.17 -0.04 2.15 1.98 1yx3A7 GLN 61 HB3 -0.16 -0.10 0.24 -0.04 2.02 1.96 1yx3A7 GLN 61 HG2 -0.15 -0.08 -0.04 -0.04 2.40 2.09 1yx3A7 GLN 61 HG3 -0.31 -0.00 0.01 -0.04 2.39 2.05 1yx3A7 GLN 61 HE21 -0.35 0.25 -0.05 -0.04 6.97 6.78 1yx3A7 GLN 61 HE22 -0.20 0.16 -0.64 -0.04 7.69 6.96 1yx3A7 ILE 62 H -0.06 0.17 -0.20 -0.55 8.25 7.61 1yx3A7 ILE 62 HA 0.10 0.18 0.89 -0.75 4.18 4.60 1yx3A7 ILE 62 HB 0.05 -0.05 -0.11 -0.04 1.89 1.75 1yx3A7 ILE 62 HG12 0.01 0.04 -0.18 -0.04 1.49 1.32 1yx3A7 ILE 62 HG13 -0.04 0.29 -0.45 -0.04 1.21 0.97 1yx3A7 ILE 62 HG23 0.15 -0.03 -0.21 -0.04 0.93 0.81 1yx3A7 ILE 62 HD13 -0.02 -0.03 -0.06 -0.04 0.88 0.72 1yx3A7 ALA 63 H 0.16 0.19 0.04 -0.55 8.40 8.25 1yx3A7 ALA 63 HA 0.19 0.24 0.88 -0.75 4.34 4.90 1yx3A7 ALA 63 HB3 0.03 0.00 -0.03 -0.04 1.41 1.37 1yx3A7 PRO 64 HA -0.01 0.05 0.41 -0.51 4.44 4.38 1yx3A7 PRO 64 HB2 -0.19 -0.06 -0.05 -0.04 2.28 1.94 1yx3A7 PRO 64 HB3 -0.35 0.07 -0.04 -0.04 2.02 1.66 1yx3A7 PRO 64 HG2 -0.16 -0.03 0.04 -0.04 2.03 1.84 1yx3A7 PRO 64 HG3 -0.70 0.08 -0.01 -0.04 2.03 1.37 1yx3A7 PRO 64 HD2 -0.01 0.07 0.16 -0.04 3.68 3.86 1yx3A7 PRO 64 HD3 0.17 0.39 0.12 -0.04 3.65 4.29 1yx3A7 ALA 65 H -0.03 0.12 0.17 -0.55 8.40 8.11 1yx3A7 ALA 65 HA -0.05 0.24 0.68 -0.75 4.34 4.45 1yx3A7 ALA 65 HB3 -0.03 0.02 0.15 -0.04 1.41 1.51 1yx3A7 VAL 66 H -0.04 0.24 0.18 -0.55 8.24 8.07 1yx3A7 VAL 66 HA -0.06 0.07 0.40 -0.75 4.13 3.79 1yx3A7 VAL 66 HB -0.00 0.06 0.12 -0.04 2.12 2.25 1yx3A7 VAL 66 HG13 -0.02 0.03 -0.02 -0.04 0.97 0.92 1yx3A7 VAL 66 HG23 -0.08 -0.00 0.13 -0.04 0.95 0.95 1yx3A7 ARG 67 H -0.01 0.09 -0.14 -0.55 8.46 7.84 1yx3A7 ARG 67 HA 0.00 0.12 0.35 -0.75 4.34 4.05 1yx3A7 ARG 67 HB2 -0.00 0.02 0.09 -0.04 1.90 1.97 1yx3A7 ARG 67 HB3 -0.01 -0.04 0.01 -0.04 1.80 1.72 1yx3A7 ARG 67 HG2 -0.01 0.04 -0.17 -0.04 1.67 1.49 1yx3A7 ARG 67 HG3 0.00 0.03 0.05 -0.04 1.67 1.70 1yx3A7 ARG 67 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 1yx3A7 ARG 67 HD3 -0.00 -0.00 -0.03 -0.04 3.22 3.14 1yx3A7 VAL 68 H -0.04 0.12 -0.53 -0.55 8.24 7.23 1yx3A7 VAL 68 HA -0.03 0.20 0.66 -0.75 4.13 4.20 1yx3A7 VAL 68 HB -0.08 -0.00 0.08 -0.04 2.12 2.07 1yx3A7 VAL 68 HG13 -0.09 0.02 -0.10 -0.04 0.97 0.77 1yx3A7 VAL 68 HG23 -0.01 0.00 -0.05 -0.04 0.95 0.85 1yx3A7 LEU 69 H -0.07 0.69 0.05 -0.55 8.37 8.48 1yx3A7 LEU 69 HA -0.10 0.07 0.28 -0.75 4.35 3.84 1yx3A7 LEU 69 HB2 -0.08 0.13 -0.05 -0.04 1.64 1.60 1yx3A7 LEU 69 HB3 -0.07 -0.07 0.05 -0.04 1.64 1.51 1yx3A7 LEU 69 HG -0.07 -0.05 -0.21 -0.04 1.64 1.27 1yx3A7 LEU 69 HD13 -0.06 0.01 -0.02 -0.04 0.93 0.83 1yx3A7 LEU 69 HD23 -0.06 -0.00 -0.14 -0.04 0.89 0.65 1yx3A7 THR 70 H -0.04 0.57 -0.23 -0.55 8.28 8.03 1yx3A7 THR 70 HA -0.03 -0.04 0.26 -0.75 4.39 3.82 1yx3A7 THR 70 HB -0.01 0.11 0.01 -0.04 4.32 4.38 1yx3A7 THR 70 HG23 0.01 0.02 -0.16 -0.04 1.22 1.04 1yx3A7 LYS 71 H -0.04 0.30 -0.36 -0.55 8.42 7.76 1yx3A7 LYS 71 HA -0.04 0.10 0.52 -0.75 4.32 4.14 1yx3A7 LYS 71 HB2 -0.02 0.12 0.12 -0.04 1.87 2.04 1yx3A7 LYS 71 HB3 -0.02 0.00 0.05 -0.04 1.79 1.79 1yx3A7 LYS 71 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.40 1yx3A7 LYS 71 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.40 1yx3A7 LYS 71 HD2 -0.01 0.07 0.07 -0.04 1.69 1.78 1yx3A7 LYS 71 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.65 1yx3A7 LYS 71 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.94 1yx3A7 LYS 71 HE3 -0.00 0.00 0.03 -0.04 2.99 2.98 1yx3A7 ALA 72 H -0.08 0.40 -0.15 -0.55 8.40 8.02 1yx3A7 ALA 72 HA -0.02 0.10 0.54 -0.75 4.34 4.21 1yx3A7 ALA 72 HB3 -0.04 0.02 0.06 -0.04 1.41 1.41 1yx3A7 VAL 73 H -0.20 0.74 -0.05 -0.55 8.24 8.18 1yx3A7 VAL 73 HA -0.32 0.02 0.44 -0.75 4.13 3.52 1yx3A7 VAL 73 HB -0.10 0.15 0.07 -0.04 2.12 2.20 1yx3A7 VAL 73 HG13 -0.07 -0.02 -0.09 -0.04 0.97 0.75 1yx3A7 VAL 73 HG23 -0.15 0.07 -0.01 -0.04 0.95 0.82 1yx3A7 GLY 74 H -0.10 0.21 -0.73 -0.55 8.43 7.26 1yx3A7 GLY 74 HA2 -0.08 0.22 0.37 -0.51 4.01 4.02 1yx3A7 GLY 74 HA3 -0.05 0.09 0.26 -0.51 4.01 3.79 1yx3A7 LYS 75 H -0.08 0.42 -0.48 -0.55 8.42 7.73 1yx3A7 LYS 75 HA -0.01 0.11 0.67 -0.75 4.32 4.33 1yx3A7 LYS 75 HB2 0.03 0.10 0.07 -0.04 1.87 2.03 1yx3A7 LYS 75 HB3 0.04 -0.03 0.07 -0.04 1.79 1.83 1yx3A7 LYS 75 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.38 1yx3A7 LYS 75 HG3 0.00 0.10 0.07 -0.04 1.46 1.59 1yx3A7 LYS 75 HD2 0.11 0.01 0.03 -0.04 1.69 1.79 1yx3A7 LYS 75 HD3 0.06 -0.02 0.01 -0.04 1.68 1.68 1yx3A7 LYS 75 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 1yx3A7 LYS 75 HE3 0.05 0.02 -0.01 -0.04 2.99 3.00 1yx3A7 LYS 76 H -0.10 0.16 -0.27 -0.55 8.42 7.66 1yx3A7 LYS 76 HA -0.00 0.14 0.63 -0.75 4.32 4.33 1yx3A7 LYS 76 HB2 -0.17 -0.03 0.22 -0.04 1.87 1.86 1yx3A7 LYS 76 HB3 -0.04 -0.03 -0.01 -0.04 1.79 1.66 1yx3A7 LYS 76 HG2 -0.07 0.03 -0.07 -0.04 1.46 1.31 1yx3A7 LYS 76 HG3 -0.17 -0.03 -0.04 -0.04 1.46 1.18 1yx3A7 LYS 76 HD2 0.07 -0.03 -0.01 -0.04 1.69 1.67 1yx3A7 LYS 76 HD3 0.08 0.06 -0.02 -0.04 1.68 1.76 1yx3A7 LYS 76 HE2 0.32 0.00 -0.03 -0.04 2.99 3.25 1yx3A7 LYS 76 HE3 0.18 -0.01 -0.02 -0.04 2.99 3.10 1yx3A7 LEU 77 H -0.09 0.65 0.21 -0.55 8.37 8.59 1yx3A7 LEU 77 HA -0.05 0.09 0.45 -0.75 4.35 4.09 1yx3A7 LEU 77 HB2 -0.13 0.09 0.02 -0.04 1.64 1.58 1yx3A7 LEU 77 HB3 -0.19 -0.07 -0.04 -0.04 1.64 1.31 1yx3A7 LEU 77 HG -0.03 -0.08 -0.03 -0.04 1.64 1.46 1yx3A7 LEU 77 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 1yx3A7 LEU 77 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1yx3A7 GLY 78 H -0.07 0.15 -0.29 -0.55 8.43 7.67 1yx3A7 GLY 78 HA2 -0.04 0.17 0.21 -0.51 4.01 3.84 1yx3A7 GLY 78 HA3 -0.06 0.14 0.83 -0.51 4.01 4.42 1yx3A7 LYS 79 H -0.04 0.18 0.15 -0.55 8.42 8.15 1yx3A7 LYS 79 HA -0.05 0.17 0.50 -0.75 4.32 4.19 1yx3A7 LYS 79 HB2 -0.03 -0.00 0.08 -0.04 1.87 1.88 1yx3A7 LYS 79 HB3 -0.03 0.01 0.19 -0.04 1.79 1.92 1yx3A7 LYS 79 HG2 -0.02 0.05 0.02 -0.04 1.46 1.47 1yx3A7 LYS 79 HG3 -0.02 -0.01 0.08 -0.04 1.46 1.46 1yx3A7 LYS 79 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 1yx3A7 LYS 79 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.65 1yx3A7 LYS 79 HE2 -0.01 0.02 0.01 -0.04 2.99 2.96 1yx3A7 LYS 79 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 1yx3A7 GLU 80 H -0.08 0.08 -0.65 -0.55 8.60 7.40 1yx3A7 GLU 80 HA -0.06 0.22 0.85 -0.75 4.29 4.55 1yx3A7 GLU 80 HB2 -0.06 -0.01 0.11 -0.04 2.09 2.09 1yx3A7 GLU 80 HB3 -0.04 0.02 -0.06 -0.04 1.99 1.86 1yx3A7 GLU 80 HG2 -0.06 -0.09 -0.04 -0.04 2.34 2.11 1yx3A7 GLU 80 HG3 -0.10 0.06 -0.19 -0.04 2.34 2.07 1yx3A7 LYS 81 H -0.14 0.32 -0.22 -0.55 8.42 7.83 1yx3A7 LYS 81 HA -0.38 0.17 0.76 -0.75 4.32 4.12 1yx3A7 LYS 81 HB2 -0.31 0.06 -0.20 -0.04 1.87 1.38 1yx3A7 LYS 81 HB3 -0.74 -0.08 -0.05 -0.04 1.79 0.89 1yx3A7 LYS 81 HG2 -0.77 -0.03 -0.04 -0.04 1.46 0.58 1yx3A7 LYS 81 HG3 -0.72 0.06 -0.01 -0.04 1.46 0.75 1yx3A7 LYS 81 HD2 -0.19 -0.17 -0.61 -0.04 1.69 0.68 1yx3A7 LYS 81 HD3 -0.18 0.20 -0.12 -0.04 1.68 1.54 1yx3A7 LYS 81 HE2 -0.10 -0.04 -0.04 -0.04 2.99 2.76 1yx3A7 LYS 81 HE3 -0.11 0.04 -0.08 -0.04 2.99 2.79 1yx3A7 GLY 82 H -0.34 0.13 0.04 -0.55 8.43 7.71 1yx3A7 GLY 82 HA2 0.05 -0.02 0.25 -0.51 4.01 3.78 1yx3A7 GLY 82 HA3 -0.04 0.31 0.85 -0.51 4.01 4.62 1yx3A7 ASN 83 H -0.01 0.35 -0.00 -0.55 8.53 8.32 1yx3A7 ASN 83 HA 0.01 0.12 0.33 -0.75 4.76 4.48 1yx3A7 ASN 83 HB2 0.05 -0.07 0.09 -0.04 2.88 2.91 1yx3A7 ASN 83 HB3 0.03 0.04 0.01 -0.04 2.79 2.82 1yx3A7 ASN 83 HD21 0.00 -0.01 -0.04 -0.04 7.03 6.94 1yx3A7 ASN 83 HD22 -0.01 0.09 -0.10 -0.04 7.74 7.68 1yx3A7 SER 84 H 0.10 0.40 0.36 -0.55 8.46 8.78 1yx3A7 SER 84 HA 0.18 0.05 0.36 -0.75 4.49 4.32 1yx3A7 SER 84 HB2 0.09 0.28 0.02 -0.04 3.95 4.30 1yx3A7 SER 84 HB3 0.07 -0.07 -0.00 -0.04 3.93 3.89 1yx3A7 LYS 85 H 0.10 0.22 0.18 -0.55 8.42 8.37 1yx3A7 LYS 85 HA 0.14 0.12 0.32 -0.75 4.32 4.15 1yx3A7 LYS 85 HB2 0.08 -0.01 0.17 -0.04 1.87 2.06 1yx3A7 LYS 85 HB3 0.07 0.08 -0.02 -0.04 1.79 1.88 1yx3A7 LYS 85 HG2 0.03 0.06 0.03 -0.04 1.46 1.53 1yx3A7 LYS 85 HG3 0.02 0.05 0.04 -0.04 1.46 1.53 1yx3A7 LYS 85 HD2 0.02 -0.11 -0.02 -0.04 1.69 1.54 1yx3A7 LYS 85 HD3 0.02 0.01 0.04 -0.04 1.68 1.72 1yx3A7 LYS 85 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 1yx3A7 LYS 85 HE3 -0.01 0.04 -0.00 -0.04 2.99 2.97 1yx3A7 TYR 86 H 0.20 0.20 -0.07 -0.55 8.29 8.07 1yx3A7 TYR 86 HA 0.01 0.14 0.36 -0.75 4.56 4.31 1yx3A7 TYR 86 HB2 0.00 0.07 0.16 -0.04 3.06 3.25 1yx3A7 TYR 86 HB3 -0.00 -0.00 0.16 -0.04 2.98 3.09 1yx3A7 TYR 86 HD2 -0.03 0.02 -0.05 -0.04 7.15 7.05 1yx3A7 TYR 86 HE2 -0.06 0.03 -0.01 -0.04 6.85 6.78 1yx3A7 LEU 87 H 0.16 0.22 -0.34 -0.55 8.37 7.86 1yx3A7 LEU 87 HA 0.03 0.12 0.62 -0.75 4.35 4.36 1yx3A7 LEU 87 HB2 0.00 0.13 0.06 -0.04 1.64 1.80 1yx3A7 LEU 87 HB3 0.00 -0.05 0.04 -0.04 1.64 1.59 1yx3A7 LEU 87 HG 0.10 -0.06 -0.11 -0.04 1.64 1.53 1yx3A7 LEU 87 HD13 0.00 0.01 -0.12 -0.04 0.93 0.79 1yx3A7 LEU 87 HD23 0.12 0.02 -0.11 -0.04 0.89 0.89 1yx3A7 TYR 88 H 0.21 0.42 -0.06 -0.55 8.29 8.30 1yx3A7 TYR 88 HA 0.07 0.15 0.48 -0.75 4.56 4.51 1yx3A7 TYR 88 HB2 0.03 0.00 0.06 -0.04 3.06 3.11 1yx3A7 TYR 88 HB3 0.02 0.04 0.06 -0.04 2.98 3.06 1yx3A7 TYR 88 HD2 0.03 0.16 -0.00 -0.04 7.15 7.29 1yx3A7 TYR 88 HE2 0.01 -0.00 0.01 -0.04 6.85 6.82 1yx3A7 SER 89 H 0.03 0.10 -0.58 -0.55 8.46 7.46 1yx3A7 SER 89 HA 0.02 0.20 0.82 -0.75 4.49 4.78 1yx3A7 SER 89 HB2 -0.09 -0.02 -0.01 -0.04 3.95 3.79 1yx3A7 SER 89 HB3 -0.01 -0.01 0.02 -0.04 3.93 3.88 1yx3A7 LEU 90 H -0.17 0.20 -0.14 -0.55 8.37 7.72 1yx3A7 LEU 90 HA -0.25 0.05 0.58 -0.75 4.35 3.97 1yx3A7 LEU 90 HB2 -0.24 -0.01 0.25 -0.04 1.64 1.59 1yx3A7 LEU 90 HB3 -0.82 -0.06 -0.01 -0.04 1.64 0.71 1yx3A7 LEU 90 HG -0.59 0.35 0.18 -0.04 1.64 1.54 1yx3A7 LEU 90 HD13 -0.13 -0.05 -0.06 -0.04 0.93 0.66 1yx3A7 LEU 90 HD23 -0.64 -0.03 0.03 -0.04 0.89 0.21 1yx3A7 PHE 91 H 0.02 0.59 -0.12 -0.55 8.34 8.28 1yx3A7 PHE 91 HA 0.10 0.28 0.79 -0.75 4.62 5.05 1yx3A7 PHE 91 HB2 -0.02 -0.11 -0.01 -0.04 3.15 2.97 1yx3A7 PHE 91 HB3 0.05 -0.01 -0.14 -0.04 3.06 2.93 1yx3A7 PHE 91 HD2 0.12 0.01 -0.04 -0.04 7.28 7.33 1yx3A7 PHE 91 HE2 0.23 -0.00 -0.10 -0.04 7.38 7.47 1yx3A7 PHE 91 HZ 0.21 -0.01 -0.02 -0.04 7.32 7.45 1yx3A7 PRO 92 HA 0.16 0.30 0.42 -0.51 4.44 4.80 1yx3A7 PRO 92 HB2 0.12 -0.01 0.07 -0.04 2.28 2.42 1yx3A7 PRO 92 HB3 0.09 0.08 0.11 -0.04 2.02 2.26 1yx3A7 PRO 92 HG2 0.13 0.02 -0.06 -0.04 2.03 2.08 1yx3A7 PRO 92 HG3 0.06 0.07 0.00 -0.04 2.03 2.12 1yx3A7 PRO 92 HD2 0.14 0.08 0.05 -0.04 3.68 3.91 1yx3A7 PRO 92 HD3 0.05 0.35 -0.41 -0.04 3.65 3.59 1yx3A7 TYR 93 H 0.27 0.02 -0.85 -0.55 8.29 7.18 1yx3A7 TYR 93 HA 0.06 0.23 0.80 -0.75 4.56 4.89 1yx3A7 TYR 93 HB2 0.06 0.02 -0.07 -0.04 3.06 3.04 1yx3A7 TYR 93 HB3 0.03 -0.01 -0.05 -0.04 2.98 2.91 1yx3A7 TYR 93 HD2 0.01 -0.01 -0.01 -0.04 7.15 7.10 1yx3A7 TYR 93 HE2 0.01 -0.00 0.01 -0.04 6.85 6.83 1yx3A7 GLY 94 H 0.11 0.36 -0.32 -0.55 8.43 8.04 1yx3A7 GLY 94 HA2 -0.05 0.04 0.34 -0.51 4.01 3.83 1yx3A7 GLY 94 HA3 -0.03 0.18 0.89 -0.51 4.01 4.54 1yx3A7 PRO 95 HA 0.09 0.16 0.33 -0.51 4.44 4.51 1yx3A7 PRO 95 HB2 -0.20 -0.17 0.17 -0.04 2.28 2.03 1yx3A7 PRO 95 HB3 -0.09 0.04 0.04 -0.04 2.02 1.96 1yx3A7 PRO 95 HG2 -0.96 0.01 0.03 -0.04 2.03 1.08 1yx3A7 PRO 95 HG3 -0.63 0.15 -0.26 -0.04 2.03 1.25 1yx3A7 PRO 95 HD2 -0.39 0.06 0.17 -0.04 3.68 3.47 1yx3A7 PRO 95 HD3 -0.50 0.26 0.20 -0.04 3.65 3.58 1yx3A7 ALA 96 H -0.16 0.11 -0.00 -0.55 8.40 7.80 1yx3A7 ALA 96 HA -0.18 0.12 0.33 -0.75 4.34 3.85 1yx3A7 ALA 96 HB3 -0.10 0.04 0.04 -0.04 1.41 1.35 1yx3A7 LYS 97 H -0.13 0.03 -0.34 -0.55 8.42 7.42 1yx3A7 LYS 97 HA -0.09 0.06 0.28 -0.75 4.32 3.82 1yx3A7 LYS 97 HB2 -0.06 -0.09 0.05 -0.04 1.87 1.73 1yx3A7 LYS 97 HB3 -0.03 0.17 0.03 -0.04 1.79 1.92 1yx3A7 LYS 97 HG2 0.14 0.07 -0.10 -0.04 1.46 1.54 1yx3A7 LYS 97 HG3 -0.05 -0.05 0.01 -0.04 1.46 1.33 1yx3A7 LYS 97 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.61 1yx3A7 LYS 97 HD3 -0.03 -0.06 -0.01 -0.04 1.68 1.55 1yx3A7 LYS 97 HE2 0.16 0.03 -0.04 -0.04 2.99 3.10 1yx3A7 LYS 97 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 1yx3A7 GLN 98 H -0.23 0.62 -0.17 -0.55 8.47 8.14 1yx3A7 GLN 98 HA -0.42 0.13 0.52 -0.75 4.36 3.84 1yx3A7 GLN 98 HB2 -0.34 0.05 0.01 -0.04 2.15 1.83 1yx3A7 GLN 98 HB3 -0.15 -0.01 -0.04 -0.04 2.02 1.78 1yx3A7 GLN 98 HG2 0.06 0.14 -0.32 -0.04 2.40 2.24 1yx3A7 GLN 98 HG3 0.21 -0.12 -0.16 -0.04 2.39 2.28 1yx3A7 GLN 98 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.85 1yx3A7 GLN 98 HE22 -0.20 0.06 -0.02 -0.04 7.69 7.48 1yx3A7 ALA 99 H -0.73 0.47 -0.11 -0.55 8.40 7.48 1yx3A7 ALA 99 HA -0.40 0.02 0.38 -0.75 4.34 3.58 1yx3A7 ALA 99 HB3 -0.40 0.02 0.06 -0.04 1.41 1.05 1yx3A7 CYS 100 H -0.23 0.59 -0.16 -0.55 8.50 8.16 1yx3A7 CYS 100 HA -0.14 0.05 0.40 -0.75 4.58 4.14 1yx3A7 CYS 100 HB2 -0.13 -0.08 0.01 -0.04 2.97 2.74 1yx3A7 CYS 100 HB3 -0.13 0.04 0.07 -0.04 2.97 2.91 1yx3A7 ARG 101 H -0.23 0.23 -0.52 -0.55 8.46 7.38 1yx3A7 ARG 101 HA -0.08 0.03 0.48 -0.75 4.34 4.02 1yx3A7 ARG 101 HB2 -0.24 0.14 0.21 -0.04 1.90 1.96 1yx3A7 ARG 101 HB3 -0.78 0.13 0.25 -0.04 1.80 1.36 1yx3A7 ARG 101 HG2 -0.61 -0.06 -0.11 -0.04 1.67 0.84 1yx3A7 ARG 101 HG3 -0.79 0.12 0.15 -0.04 1.67 1.11 1yx3A7 ARG 101 HD2 -0.58 -0.00 0.00 -0.04 3.22 2.59 1yx3A7 ARG 101 HD3 -0.46 -0.07 0.00 -0.04 3.22 2.66 1yx3A7 PHE 102 H -0.39 0.46 -0.20 -0.55 8.34 7.66 1yx3A7 PHE 102 HA 0.01 0.10 0.62 -0.75 4.62 4.60 1yx3A7 PHE 102 HB2 -0.07 0.07 0.09 -0.04 3.15 3.20 1yx3A7 PHE 102 HB3 -0.08 -0.10 0.08 -0.04 3.06 2.91 1yx3A7 PHE 102 HD2 -0.01 -0.05 -0.08 -0.04 7.28 7.10 1yx3A7 PHE 102 HE2 0.11 -0.00 -0.26 -0.04 7.38 7.19 1yx3A7 PHE 102 HZ -0.04 -0.00 -0.05 -0.04 7.32 7.18 1yx3A7 ALA 103 H -0.04 0.40 -0.15 -0.55 8.40 8.06 1yx3A7 ALA 103 HA -0.47 0.04 0.40 -0.75 4.34 3.55 1yx3A7 ALA 103 HB3 -0.24 -0.02 0.08 -0.04 1.41 1.19 1yx3A7 GLY 104 H -0.02 0.16 -0.77 -0.55 8.43 7.26 1yx3A7 GLY 104 HA2 0.08 -0.09 0.27 -0.51 4.01 3.75 1yx3A7 GLY 104 HA3 -0.04 0.03 0.42 -0.51 4.01 3.91 1yx3A7 LEU 105 H -0.08 0.75 0.12 -0.55 8.37 8.61 1yx3A7 LEU 105 HA -0.29 0.27 0.88 -0.75 4.35 4.46 1yx3A7 LEU 105 HB2 -0.17 -0.15 0.02 -0.04 1.64 1.30 1yx3A7 LEU 105 HB3 -0.31 0.00 -0.10 -0.04 1.64 1.19 1yx3A7 LEU 105 HG -0.27 -0.01 -0.40 -0.04 1.64 0.92 1yx3A7 LEU 105 HD13 -0.15 -0.02 -0.09 -0.04 0.93 0.63 1yx3A7 LEU 105 HD23 -0.70 0.08 -0.22 -0.04 0.89 0.01 1yx3A7 PRO 106 HA -0.09 0.01 0.25 -0.51 4.44 4.10 1yx3A7 PRO 106 HB2 -0.08 -0.00 0.18 -0.04 2.28 2.34 1yx3A7 PRO 106 HB3 -0.02 0.04 -0.03 -0.04 2.02 1.97 1yx3A7 PRO 106 HG2 -0.09 0.07 -0.01 -0.04 2.03 1.97 1yx3A7 PRO 106 HG3 -0.04 0.02 0.04 -0.04 2.03 2.01 1yx3A7 PRO 106 HD2 -0.27 0.09 0.03 -0.04 3.68 3.49 1yx3A7 PRO 106 HD3 -0.17 0.24 0.15 -0.04 3.65 3.83 1yx3A7 LYS 107 H -0.25 0.41 -0.64 -0.55 8.42 7.39 1yx3A7 LYS 107 HA -0.27 0.04 0.25 -0.75 4.32 3.59 1yx3A7 LYS 107 HB2 -0.32 0.25 0.02 -0.04 1.87 1.78 1yx3A7 LYS 107 HB3 -0.25 -0.06 -0.10 -0.04 1.79 1.35 1yx3A7 LYS 107 HG2 -0.56 0.00 -0.06 -0.04 1.46 0.79 1yx3A7 LYS 107 HG3 -1.51 -0.01 -0.25 -0.04 1.46 -0.35 1yx3A7 LYS 107 HD2 -0.56 0.02 -0.12 -0.04 1.69 0.99 1yx3A7 LYS 107 HD3 -0.41 -0.00 -0.15 -0.04 1.68 1.08 1yx3A7 LYS 107 HE2 -0.18 -0.01 -0.08 -0.04 2.99 2.68 1yx3A7 LYS 107 HE3 -0.12 -0.00 -0.07 -0.04 2.99 2.76 1yx3A7 PRO 108 HA -0.05 0.16 0.43 -0.51 4.44 4.48 1yx3A7 PRO 108 HB2 -0.05 -0.10 0.07 -0.04 2.28 2.16 1yx3A7 PRO 108 HB3 -0.03 0.19 -0.15 -0.04 2.02 1.99 1yx3A7 PRO 108 HG2 -0.08 -0.06 -0.12 -0.04 2.03 1.73 1yx3A7 PRO 108 HG3 -0.08 0.07 -0.13 -0.04 2.03 1.85 1yx3A7 PRO 108 HD2 -0.12 0.05 -0.02 -0.04 3.68 3.55 1yx3A7 PRO 108 HD3 -0.14 0.11 0.03 -0.04 3.65 3.61 1yx3A7 THR 109 H -0.07 0.68 -0.01 -0.55 8.28 8.33 1yx3A7 THR 109 HA -0.05 0.04 0.58 -0.75 4.39 4.20 1yx3A7 THR 109 HB -0.05 0.07 -0.00 -0.04 4.32 4.30 1yx3A7 THR 109 HG23 -0.05 -0.02 0.01 -0.04 1.22 1.12 1yx3A7 GLY 110 H -0.03 0.11 0.09 -0.55 8.43 8.06 1yx3A7 GLY 110 HA2 -0.01 0.06 0.36 -0.51 4.01 3.91 1yx3A7 GLY 110 HA3 -0.01 0.28 0.87 -0.51 4.01 4.64 1yx3A7 CYS 111 H -0.01 0.23 -0.15 -0.55 8.50 8.02 1yx3A7 CYS 111 HA -0.01 0.22 0.69 -0.75 4.58 4.73 1yx3A7 CYS 111 HB2 -0.01 0.01 0.04 -0.04 2.97 2.97 1yx3A7 CYS 111 HB3 -0.00 -0.01 0.17 -0.04 2.97 3.09 1yx3A7 VAL 112 H -0.02 0.04 -0.57 -0.55 8.24 7.15 1yx3A7 VAL 112 HA -0.01 0.27 0.69 -0.75 4.13 4.33 1yx3A7 VAL 112 HB -0.02 0.05 0.04 -0.04 2.12 2.15 1yx3A7 VAL 112 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.78 1yx3A7 VAL 112 HG23 -0.03 -0.02 0.01 -0.04 0.95 0.87