============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 18 0.900 -42.677 39.353 27.350 -99.200 -91.000 PHE 19 1.000 -32.530 38.890 24.228 -99.200 -91.000 TYR 24 0.840 -30.799 44.168 36.868 -99.200 -91.000 PHE 25 1.000 -29.471 39.794 28.766 -99.200 -91.000 PHE 27 1.000 -23.194 38.254 29.886 -99.200 -91.000 PHE 45 1.000 -35.155 53.645 29.090 -99.200 -91.000 HIS 48 0.900 -36.964 47.197 21.276 -99.200 -91.000 PHE 54 1.000 -25.186 43.831 27.886 -99.200 -91.000 HIS 58 0.900 -20.887 42.392 28.873 -99.200 -91.000 TYR 66 0.840 -41.384 31.451 28.591 -99.200 -91.000 TYR 75 0.840 -29.927 42.669 14.225 -99.200 -91.000 PHE 76 1.000 -28.548 36.986 20.847 -99.200 -91.000 TYR 88 0.840 -40.399 26.294 32.357 -99.200 -91.000 PHE 98 1.000 -26.275 24.847 28.332 -99.200 -91.000 TYR 107 0.840 -41.395 20.722 24.342 -99.200 -91.000 TRP 109 1.040 -41.111 29.673 23.243 -99.200 -91.000 TRP6 109 1.020 -40.976 31.775 22.108 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yx6C1 MET 1 HA 0.04 -0.08 0.28 -0.75 4.52 4.00 2yx6C1 MET 1 HB2 0.07 -0.02 0.02 -0.04 2.15 2.18 2yx6C1 MET 1 HB3 0.06 -0.02 0.10 -0.04 2.03 2.14 2yx6C1 MET 1 HG2 0.11 0.07 0.17 -0.04 2.63 2.93 2yx6C1 MET 1 HG3 0.13 -0.04 -0.36 -0.04 2.56 2.25 2yx6C1 MET 1 HE3 0.04 0.01 -0.00 -0.04 2.10 2.11 2yx6C1 ARG 2 H 0.04 0.14 0.21 -0.55 8.46 8.30 2yx6C1 ARG 2 HA 0.06 0.42 1.06 -0.75 4.34 5.13 2yx6C1 ARG 2 HB2 0.03 -0.02 0.04 -0.04 1.90 1.91 2yx6C1 ARG 2 HB3 0.04 0.07 0.15 -0.04 1.80 2.02 2yx6C1 ARG 2 HG2 0.17 -0.10 -0.32 -0.04 1.67 1.38 2yx6C1 ARG 2 HG3 0.11 -0.01 -0.14 -0.04 1.67 1.59 2yx6C1 ARG 2 HD2 -0.03 -0.03 -0.12 -0.04 3.22 3.01 2yx6C1 ARG 2 HD3 -0.05 0.01 -0.46 -0.04 3.22 2.68 2yx6C1 VAL 3 H 0.06 0.59 0.43 -0.55 8.24 8.78 2yx6C1 VAL 3 HA -0.03 0.19 1.02 -0.75 4.13 4.56 2yx6C1 VAL 3 HB -0.11 -0.05 0.06 -0.04 2.12 1.97 2yx6C1 VAL 3 HG13 -0.38 0.00 -0.16 -0.04 0.97 0.40 2yx6C1 VAL 3 HG23 -0.08 0.02 -0.25 -0.04 0.95 0.61 2yx6C1 ALA 4 H -0.04 0.69 0.46 -0.55 8.40 8.96 2yx6C1 ALA 4 HA -0.21 0.30 1.05 -0.75 4.34 4.73 2yx6C1 ALA 4 HB3 -0.02 -0.02 -0.01 -0.04 1.41 1.31 2yx6C1 ILE 5 H -0.11 0.38 0.24 -0.55 8.25 8.21 2yx6C1 ILE 5 HA -0.01 0.31 0.97 -0.75 4.18 4.69 2yx6C1 ILE 5 HB -0.09 -0.12 0.08 -0.04 1.89 1.72 2yx6C1 ILE 5 HG12 -0.13 0.09 -0.39 -0.04 1.49 1.03 2yx6C1 ILE 5 HG13 -0.10 0.11 -0.32 -0.04 1.21 0.86 2yx6C1 ILE 5 HG23 -0.09 0.06 -0.11 -0.04 0.93 0.75 2yx6C1 ILE 5 HD13 -0.10 -0.02 -0.15 -0.04 0.88 0.57 2yx6C1 PRO 6 HA -1.24 0.17 0.61 -0.51 4.44 3.48 2yx6C1 PRO 6 HB2 -0.33 -0.03 0.07 -0.04 2.28 1.95 2yx6C1 PRO 6 HB3 -0.54 0.00 0.13 -0.04 2.02 1.57 2yx6C1 PRO 6 HG2 -0.02 -0.01 0.21 -0.04 2.03 2.16 2yx6C1 PRO 6 HG3 0.27 -0.01 0.10 -0.04 2.03 2.34 2yx6C1 PRO 6 HD2 0.01 0.51 0.40 -0.04 3.68 4.56 2yx6C1 PRO 6 HD3 0.27 0.08 0.08 -0.04 3.65 4.04 2yx6C1 ALA 7 H -0.44 0.78 0.36 -0.55 8.40 8.56 2yx6C1 ALA 7 HA -0.14 0.21 0.96 -0.75 4.34 4.62 2yx6C1 ALA 7 HB3 -0.11 -0.01 -0.12 -0.04 1.41 1.13 2yx6C1 GLU 8 H -0.10 0.59 0.22 -0.55 8.60 8.76 2yx6C1 GLU 8 HA -0.05 -0.01 0.44 -0.75 4.29 3.92 2yx6C1 GLU 8 HB2 -0.07 0.14 0.15 -0.04 2.09 2.26 2yx6C1 GLU 8 HB3 -0.07 -0.05 0.09 -0.04 1.99 1.92 2yx6C1 GLU 8 HG2 -0.03 0.02 0.03 -0.04 2.34 2.32 2yx6C1 GLU 8 HG3 -0.05 -0.06 0.06 -0.04 2.34 2.26 2yx6C1 ASP 9 H -0.13 0.04 -0.02 -0.55 8.40 7.74 2yx6C1 ASP 9 HA -0.24 0.21 0.81 -0.75 4.63 4.65 2yx6C1 ASP 9 HB2 -0.20 -0.07 0.10 -0.04 2.71 2.50 2yx6C1 ASP 9 HB3 -0.11 0.03 -0.04 -0.04 2.70 2.54 2yx6C1 ASP 10 H -0.54 0.10 0.02 -0.55 8.40 7.43 2yx6C1 ASP 10 HA -0.76 0.16 0.20 -0.75 4.63 3.47 2yx6C1 ASP 10 HB2 -0.19 0.06 0.04 -0.04 2.71 2.58 2yx6C1 ASP 10 HB3 -0.56 0.04 0.02 -0.04 2.70 2.16 2yx6C1 ILE 13 HA -0.04 -0.03 0.13 -0.75 4.18 3.48 2yx6C1 ILE 13 HB -0.01 0.03 -0.01 -0.04 1.89 1.85 2yx6C1 ILE 13 HG12 -0.02 0.01 -0.09 -0.04 1.49 1.35 2yx6C1 ILE 13 HG13 -0.01 0.00 -0.01 -0.04 1.21 1.15 2yx6C1 ILE 13 HG23 -0.02 -0.00 -0.11 -0.04 0.93 0.76 2yx6C1 ILE 13 HD13 0.00 0.03 -0.05 -0.04 0.88 0.82 2yx6C1 LYS 14 H -0.04 0.29 0.27 -0.55 8.42 8.38 2yx6C1 LYS 14 HA -0.03 0.09 0.68 -0.75 4.32 4.30 2yx6C1 LYS 14 HB2 -0.04 0.04 0.07 -0.04 1.87 1.90 2yx6C1 LYS 14 HB3 -0.03 -0.02 0.19 -0.04 1.79 1.89 2yx6C1 LYS 14 HG2 -0.02 -0.00 0.01 -0.04 1.46 1.40 2yx6C1 LYS 14 HG3 -0.02 -0.02 -0.05 -0.04 1.46 1.33 2yx6C1 LYS 14 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.61 2yx6C1 LYS 14 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 2yx6C1 LYS 14 HE2 -0.04 0.01 -0.07 -0.04 2.99 2.85 2yx6C1 LYS 14 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 2yx6C1 SER 15 H -0.06 0.07 -0.43 -0.55 8.46 7.50 2yx6C1 SER 15 HA -0.06 0.20 0.81 -0.75 4.49 4.69 2yx6C1 SER 15 HB2 -0.09 -0.23 0.16 -0.04 3.95 3.74 2yx6C1 SER 15 HB3 -0.11 0.14 -0.08 -0.04 3.93 3.85 2yx6C1 ASN 16 H -0.07 0.10 0.16 -0.55 8.53 8.17 2yx6C1 ASN 16 HA -0.06 0.23 0.99 -0.75 4.76 5.18 2yx6C1 ASN 16 HB2 -0.06 -0.07 0.05 -0.04 2.88 2.76 2yx6C1 ASN 16 HB3 -0.06 0.12 -0.01 -0.04 2.79 2.80 2yx6C1 ASN 16 HD21 -0.04 0.02 -0.06 -0.04 7.03 6.91 2yx6C1 ASN 16 HD22 -0.05 0.01 -0.03 -0.04 7.74 7.63 2yx6C1 VAL 17 H -0.06 0.57 0.19 -0.55 8.24 8.39 2yx6C1 VAL 17 HA -0.09 0.29 0.54 -0.75 4.13 4.12 2yx6C1 VAL 17 HB -0.04 -0.16 0.05 -0.04 2.12 1.92 2yx6C1 VAL 17 HG13 -0.02 0.08 -0.21 -0.04 0.97 0.79 2yx6C1 VAL 17 HG23 -0.06 0.03 -0.24 -0.04 0.95 0.63 2yx6C1 SER 18 H -0.12 0.58 0.09 -0.55 8.46 8.47 2yx6C1 SER 18 HA -0.08 0.03 0.54 -0.75 4.49 4.23 2yx6C1 SER 18 HB2 -0.08 0.00 -0.08 -0.04 3.95 3.75 2yx6C1 SER 18 HB3 -0.15 0.02 -0.40 -0.04 3.93 3.35 2yx6C1 LYS 19 H -0.08 0.13 0.14 -0.55 8.42 8.06 2yx6C1 LYS 19 HA -0.04 0.06 0.20 -0.75 4.32 3.79 2yx6C1 LYS 19 HB2 -0.40 0.01 0.05 -0.04 1.87 1.49 2yx6C1 LYS 19 HB3 -0.22 0.03 0.08 -0.04 1.79 1.63 2yx6C1 LYS 19 HG2 -0.22 0.02 0.05 -0.04 1.46 1.27 2yx6C1 LYS 19 HG3 -0.14 -0.01 0.14 -0.04 1.46 1.42 2yx6C1 LYS 19 HD2 -0.03 -0.01 0.05 -0.04 1.69 1.66 2yx6C1 LYS 19 HD3 -0.07 0.02 0.03 -0.04 1.68 1.62 2yx6C1 LYS 19 HE2 -0.08 -0.00 0.02 -0.04 2.99 2.89 2yx6C1 LYS 19 HE3 -0.05 -0.01 0.04 -0.04 2.99 2.93 2yx6C1 HIS 20 H 0.02 0.11 -0.27 -0.55 8.41 7.72 2yx6C1 HIS 20 HA 0.10 0.21 0.83 -0.75 4.63 5.02 2yx6C1 HIS 20 HB2 0.03 -0.07 0.08 -0.04 3.26 3.26 2yx6C1 HIS 20 HB3 0.07 0.07 -0.08 -0.04 3.20 3.21 2yx6C1 HIS 20 HD2 0.04 -0.02 -0.02 -0.04 6.97 6.93 2yx6C1 HIS 20 HE1 0.12 0.07 -0.04 -0.04 7.75 7.86 2yx6C1 PHE 21 H 0.22 0.71 0.26 -0.55 8.34 8.98 2yx6C1 PHE 21 HA 0.03 0.02 0.71 -0.75 4.62 4.61 2yx6C1 PHE 21 HB2 0.04 0.03 0.14 -0.04 3.15 3.32 2yx6C1 PHE 21 HB3 0.05 0.00 0.31 -0.04 3.06 3.38 2yx6C1 PHE 21 HD2 0.17 -0.03 -0.23 -0.04 7.28 7.16 2yx6C1 PHE 21 HE2 0.22 0.01 -0.14 -0.04 7.38 7.44 2yx6C1 PHE 21 HZ 0.22 0.02 -0.25 -0.04 7.32 7.27 2yx6C1 GLY 22 H -0.35 0.09 0.07 -0.55 8.43 7.69 2yx6C1 GLY 22 HA2 -0.20 0.05 0.34 -0.51 4.01 3.69 2yx6C1 GLY 22 HA3 -0.01 0.18 0.80 -0.51 4.01 4.48 2yx6C1 ARG 23 H -0.03 0.26 -0.23 -0.55 8.46 7.91 2yx6C1 ARG 23 HA -0.13 0.20 0.62 -0.75 4.34 4.28 2yx6C1 ARG 23 HB2 0.04 0.01 0.08 -0.04 1.90 1.98 2yx6C1 ARG 23 HB3 -0.02 0.00 0.12 -0.04 1.80 1.87 2yx6C1 ARG 23 HG2 -0.05 0.06 -0.04 -0.04 1.67 1.60 2yx6C1 ARG 23 HG3 -0.03 -0.05 -0.12 -0.04 1.67 1.42 2yx6C1 ARG 23 HD2 -0.19 0.00 -0.03 -0.04 3.22 2.96 2yx6C1 ARG 23 HD3 -0.08 -0.04 -0.01 -0.04 3.22 3.04 2yx6C1 SER 24 H -0.21 -0.22 -0.11 -0.55 8.46 7.37 2yx6C1 SER 24 HA -0.14 0.06 0.27 -0.75 4.49 3.92 2yx6C1 SER 24 HB2 -0.58 0.03 -0.02 -0.04 3.95 3.34 2yx6C1 SER 24 HB3 -0.40 0.11 0.11 -0.04 3.93 3.72 2yx6C1 ARG 25 H -0.10 0.16 0.28 -0.55 8.46 8.24 2yx6C1 ARG 25 HA -0.26 0.27 0.83 -0.75 4.34 4.43 2yx6C1 ARG 25 HB2 -0.09 0.02 0.14 -0.04 1.90 1.93 2yx6C1 ARG 25 HB3 -0.50 -0.04 0.01 -0.04 1.80 1.23 2yx6C1 ARG 25 HG2 -0.28 0.17 0.16 -0.04 1.67 1.69 2yx6C1 ARG 25 HG3 -0.11 0.03 0.03 -0.04 1.67 1.58 2yx6C1 ARG 25 HD2 -0.04 -0.03 0.03 -0.04 3.22 3.14 2yx6C1 ARG 25 HD3 -0.38 -0.06 0.01 -0.04 3.22 2.74 2yx6C1 TYR 26 H -0.09 0.14 0.16 -0.55 8.29 7.96 2yx6C1 TYR 26 HA -0.02 0.33 0.98 -0.75 4.56 5.09 2yx6C1 TYR 26 HB2 -0.14 0.12 -0.11 -0.04 3.06 2.89 2yx6C1 TYR 26 HB3 -0.06 -0.00 -0.11 -0.04 2.98 2.77 2yx6C1 TYR 26 HD2 -0.04 0.06 -0.24 -0.04 7.15 6.89 2yx6C1 TYR 26 HE2 -0.01 0.02 -0.06 -0.04 6.85 6.75 2yx6C1 PHE 27 H 0.23 0.74 0.31 -0.55 8.34 9.06 2yx6C1 PHE 27 HA -0.12 0.12 0.76 -0.75 4.62 4.63 2yx6C1 PHE 27 HB2 -0.06 0.05 0.00 -0.04 3.15 3.10 2yx6C1 PHE 27 HB3 -0.68 0.02 -0.14 -0.04 3.06 2.22 2yx6C1 PHE 27 HD2 -0.14 -0.02 -0.38 -0.04 7.28 6.71 2yx6C1 PHE 27 HE2 -0.07 0.05 -0.16 -0.04 7.38 7.16 2yx6C1 PHE 27 HZ -0.80 -0.10 -0.07 -0.04 7.32 6.31 2yx6C1 VAL 28 H -0.12 0.63 0.26 -0.55 8.24 8.46 2yx6C1 VAL 28 HA -0.01 0.23 0.99 -0.75 4.13 4.59 2yx6C1 VAL 28 HB -0.08 0.01 0.16 -0.04 2.12 2.17 2yx6C1 VAL 28 HG13 -0.01 -0.00 -0.17 -0.04 0.97 0.75 2yx6C1 VAL 28 HG23 -0.05 -0.03 -0.09 -0.04 0.95 0.75 2yx6C1 PHE 29 H 0.17 0.59 0.35 -0.55 8.34 8.89 2yx6C1 PHE 29 HA 0.03 0.32 1.07 -0.75 4.62 5.28 2yx6C1 PHE 29 HB2 0.04 -0.05 0.11 -0.04 3.15 3.20 2yx6C1 PHE 29 HB3 0.03 0.06 -0.05 -0.04 3.06 3.05 2yx6C1 PHE 29 HD2 0.00 0.02 -0.15 -0.04 7.28 7.12 2yx6C1 PHE 29 HE2 -0.22 -0.02 -0.10 -0.04 7.38 7.00 2yx6C1 PHE 29 HZ -0.41 0.00 -0.14 -0.04 7.32 6.73 2yx6C1 VAL 30 H 0.13 0.56 0.37 -0.55 8.24 8.75 2yx6C1 VAL 30 HA 0.07 0.26 1.11 -0.75 4.13 4.82 2yx6C1 VAL 30 HB 0.04 0.05 0.08 -0.04 2.12 2.24 2yx6C1 VAL 30 HG13 0.01 0.01 -0.29 -0.04 0.97 0.66 2yx6C1 VAL 30 HG23 -0.00 0.02 -0.03 -0.04 0.95 0.90 2yx6C1 ASP 31 H 0.06 0.42 0.23 -0.55 8.40 8.56 2yx6C1 ASP 31 HA 0.05 0.32 1.06 -0.75 4.63 5.31 2yx6C1 ASP 31 HB2 0.04 -0.14 0.10 -0.04 2.71 2.67 2yx6C1 ASP 31 HB3 0.03 0.04 -0.07 -0.04 2.70 2.66 2yx6C1 ILE 32 H 0.06 0.90 0.21 -0.55 8.25 8.87 2yx6C1 ILE 32 HA 0.05 0.26 1.12 -0.75 4.18 4.86 2yx6C1 ILE 32 HB 0.13 0.06 0.05 -0.04 1.89 2.09 2yx6C1 ILE 32 HG12 0.09 -0.01 -0.19 -0.04 1.49 1.34 2yx6C1 ILE 32 HG13 0.07 -0.06 -0.71 -0.04 1.21 0.47 2yx6C1 ILE 32 HG23 0.08 -0.00 -0.27 -0.04 0.93 0.69 2yx6C1 ILE 32 HD13 0.16 -0.02 -0.14 -0.04 0.88 0.84 2yx6C1 GLU 33 H 0.03 0.33 0.15 -0.55 8.60 8.57 2yx6C1 GLU 33 HA 0.02 0.21 0.81 -0.75 4.29 4.58 2yx6C1 GLU 33 HB2 0.02 -0.08 0.12 -0.04 2.09 2.11 2yx6C1 GLU 33 HB3 0.01 -0.01 0.05 -0.04 1.99 2.00 2yx6C1 GLU 33 HG2 0.02 -0.08 -0.28 -0.04 2.34 1.96 2yx6C1 GLU 33 HG3 0.02 -0.04 -0.05 -0.04 2.34 2.22 2yx6C1 GLY 34 H 0.01 0.21 0.09 -0.55 8.43 8.20 2yx6C1 GLY 34 HA2 -0.00 0.05 0.36 -0.51 4.01 3.91 2yx6C1 GLY 34 HA3 0.00 -0.01 0.70 -0.51 4.01 4.19 2yx6C1 GLU 35 H 0.00 0.12 0.22 -0.55 8.60 8.40 2yx6C1 GLU 35 HA -0.00 0.21 0.63 -0.75 4.29 4.38 2yx6C1 GLU 35 HB2 -0.01 -0.05 -0.05 -0.04 2.09 1.94 2yx6C1 GLU 35 HB3 -0.00 -0.03 0.01 -0.04 1.99 1.93 2yx6C1 GLU 35 HG2 -0.01 -0.02 0.08 -0.04 2.34 2.35 2yx6C1 GLU 35 HG3 -0.02 0.14 0.02 -0.04 2.34 2.44 2yx6C1 ASP 36 H 0.01 0.31 0.04 -0.55 8.40 8.22 2yx6C1 ASP 36 HA 0.02 0.15 0.88 -0.75 4.63 4.93 2yx6C1 ASP 36 HB2 0.01 0.16 0.17 -0.04 2.71 3.02 2yx6C1 ASP 36 HB3 0.01 0.02 -0.06 -0.04 2.70 2.63 2yx6C1 VAL 37 H 0.02 0.16 0.09 -0.55 8.24 7.97 2yx6C1 VAL 37 HA 0.04 0.36 0.91 -0.75 4.13 4.68 2yx6C1 VAL 37 HB 0.04 0.03 0.04 -0.04 2.12 2.18 2yx6C1 VAL 37 HG13 0.02 -0.01 0.11 -0.04 0.97 1.05 2yx6C1 VAL 37 HG23 0.03 -0.01 -0.02 -0.04 0.95 0.91 2yx6C1 LYS 38 H 0.03 0.43 0.06 -0.55 8.42 8.38 2yx6C1 LYS 38 HA 0.02 -0.00 0.27 -0.75 4.32 3.85 2yx6C1 LYS 38 HB2 0.02 0.02 -0.02 -0.04 1.87 1.86 2yx6C1 LYS 38 HB3 0.02 0.00 -0.10 -0.04 1.79 1.67 2yx6C1 LYS 38 HG2 0.01 -0.03 0.03 -0.04 1.46 1.43 2yx6C1 LYS 38 HG3 0.01 0.00 -0.03 -0.04 1.46 1.41 2yx6C1 LYS 38 HD2 0.01 0.00 -0.05 -0.04 1.69 1.61 2yx6C1 LYS 38 HD3 0.01 0.01 0.07 -0.04 1.68 1.74 2yx6C1 LYS 38 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 2yx6C1 LYS 38 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 2yx6C1 ASN 39 H 0.03 0.26 -0.23 -0.55 8.53 8.05 2yx6C1 ASN 39 HA 0.03 0.10 0.61 -0.75 4.76 4.75 2yx6C1 ASN 39 HB2 0.02 0.13 -0.26 -0.04 2.88 2.73 2yx6C1 ASN 39 HB3 0.03 -0.06 -0.15 -0.04 2.79 2.56 2yx6C1 ASN 39 HD21 0.03 0.04 0.02 -0.04 7.03 7.09 2yx6C1 ASN 39 HD22 0.02 0.05 0.14 -0.04 7.74 7.92 2yx6C1 VAL 40 H 0.04 0.29 0.20 -0.55 8.24 8.22 2yx6C1 VAL 40 HA 0.07 0.39 0.78 -0.75 4.13 4.62 2yx6C1 VAL 40 HB 0.04 0.02 0.08 -0.04 2.12 2.22 2yx6C1 VAL 40 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.76 2yx6C1 VAL 40 HG23 0.02 -0.02 -0.07 -0.04 0.95 0.84 2yx6C1 GLU 41 H 0.12 0.52 0.35 -0.55 8.60 9.05 2yx6C1 GLU 41 HA 0.08 0.09 0.70 -0.75 4.29 4.40 2yx6C1 GLU 41 HB2 0.11 0.02 0.08 -0.04 2.09 2.26 2yx6C1 GLU 41 HB3 0.08 0.05 -0.09 -0.04 1.99 1.99 2yx6C1 GLU 41 HG2 0.16 0.01 -0.02 -0.04 2.34 2.45 2yx6C1 GLU 41 HG3 0.25 -0.03 -0.17 -0.04 2.34 2.35 2yx6C1 VAL 42 H 0.09 0.17 0.21 -0.55 8.24 8.16 2yx6C1 VAL 42 HA 0.12 0.35 1.17 -0.75 4.13 5.02 2yx6C1 VAL 42 HB 0.10 0.01 0.03 -0.04 2.12 2.22 2yx6C1 VAL 42 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.90 2yx6C1 VAL 42 HG23 0.06 -0.02 0.10 -0.04 0.95 1.05 2yx6C1 VAL 43 H 0.23 0.65 0.34 -0.55 8.24 8.91 2yx6C1 VAL 43 HA 0.20 0.15 0.90 -0.75 4.13 4.62 2yx6C1 VAL 43 HB 0.19 0.03 0.01 -0.04 2.12 2.31 2yx6C1 VAL 43 HG13 0.31 -0.01 -0.04 -0.04 0.97 1.20 2yx6C1 VAL 43 HG23 0.29 -0.01 -0.14 -0.04 0.95 1.05 2yx6C1 GLU 44 H 0.14 0.13 0.14 -0.55 8.60 8.46 2yx6C1 GLU 44 HA -0.26 0.21 0.87 -0.75 4.29 4.35 2yx6C1 GLU 44 HB2 0.02 -0.09 0.06 -0.04 2.09 2.03 2yx6C1 GLU 44 HB3 -0.03 -0.04 0.04 -0.04 1.99 1.92 2yx6C1 GLU 44 HG2 -0.28 0.17 -0.17 -0.04 2.34 2.03 2yx6C1 GLU 44 HG3 -0.97 0.08 0.06 -0.04 2.34 1.47 2yx6C1 VAL 45 H -0.30 0.92 0.29 -0.55 8.24 8.60 2yx6C1 VAL 45 HA -0.33 0.13 0.87 -0.75 4.13 4.06 2yx6C1 VAL 45 HB -0.56 -0.02 0.01 -0.04 2.12 1.52 2yx6C1 VAL 45 HG13 -0.54 -0.02 -0.24 -0.04 0.97 0.13 2yx6C1 VAL 45 HG23 -0.26 0.03 0.06 -0.04 0.95 0.73 2yx6C1 PRO 46 HA -0.01 0.01 0.46 -0.51 4.44 4.39 2yx6C1 PRO 46 HB2 -0.02 -0.02 -0.15 -0.04 2.28 2.06 2yx6C1 PRO 46 HB3 0.02 0.00 0.08 -0.04 2.02 2.08 2yx6C1 PRO 46 HG2 -0.03 0.03 0.01 -0.04 2.03 1.99 2yx6C1 PRO 46 HG3 0.05 0.04 0.05 -0.04 2.03 2.13 2yx6C1 PRO 46 HD2 -0.16 0.09 0.25 -0.04 3.68 3.83 2yx6C1 PRO 46 HD3 0.03 0.20 0.11 -0.04 3.65 3.95 2yx6C1 PHE 47 H 0.14 0.06 0.11 -0.55 8.34 8.10 2yx6C1 PHE 47 HA -0.09 0.17 0.15 -0.75 4.62 4.10 2yx6C1 PHE 47 HB2 -0.05 0.01 0.11 -0.04 3.15 3.19 2yx6C1 PHE 47 HB3 -0.04 -0.06 0.13 -0.04 3.06 3.05 2yx6C1 PHE 47 HD2 -0.03 -0.00 -0.05 -0.04 7.28 7.15 2yx6C1 PHE 47 HE2 -0.02 -0.01 -0.03 -0.04 7.38 7.28 2yx6C1 PHE 47 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.23 2yx6C1 GLU 48 H 0.04 0.04 -0.13 -0.55 8.60 8.01 2yx6C1 GLU 48 HA -0.48 0.26 1.02 -0.75 4.29 4.34 2yx6C1 GLU 48 HB2 0.08 -0.04 0.03 -0.04 2.09 2.13 2yx6C1 GLU 48 HB3 -0.02 -0.02 0.11 -0.04 1.99 2.03 2yx6C1 GLU 48 HG2 -0.18 0.06 -0.05 -0.04 2.34 2.12 2yx6C1 GLU 48 HG3 0.01 -0.01 -0.04 -0.04 2.34 2.26 2yx6C1 GLU 49 H -0.30 0.44 0.05 -0.55 8.60 8.24 2yx6C1 GLU 49 HA -0.12 0.06 0.75 -0.75 4.29 4.22 2yx6C1 GLU 49 HB2 -0.26 0.08 0.12 -0.04 2.09 1.99 2yx6C1 GLU 49 HB3 -0.19 -0.14 -0.02 -0.04 1.99 1.60 2yx6C1 GLU 49 HG2 -0.24 0.24 -0.27 -0.04 2.34 2.02 2yx6C1 GLU 49 HG3 -0.30 -0.02 -0.13 -0.04 2.34 1.85 2yx6C1 HIS 50 H -0.02 0.13 -0.04 -0.55 8.41 7.93 2yx6C1 HIS 50 HA -0.07 0.11 0.14 -0.75 4.63 4.06 2yx6C1 HIS 50 HB2 -0.11 0.02 -0.29 -0.04 3.26 2.84 2yx6C1 HIS 50 HB3 -0.06 -0.01 0.05 -0.04 3.20 3.13 2yx6C1 HIS 50 HD2 -0.08 -0.00 0.01 -0.04 6.97 6.85 2yx6C1 HIS 50 HE1 0.02 -0.07 0.00 -0.04 7.75 7.66 2yx6C1 GLY 53 HA2 -1.37 -0.02 0.28 -0.51 4.01 2.39 2yx6C1 GLY 53 HA3 -0.66 0.00 0.14 -0.51 4.01 2.99 2yx6C1 ASP 54 H -0.15 0.20 0.04 -0.55 8.40 7.94 2yx6C1 ASP 54 HA -0.10 -0.01 0.20 -0.75 4.63 3.97 2yx6C1 ASP 54 HB2 -0.11 -0.06 0.09 -0.04 2.71 2.58 2yx6C1 ASP 54 HB3 -0.08 0.07 0.04 -0.04 2.70 2.69 2yx6C1 LEU 55 H -0.11 0.11 -0.06 -0.55 8.37 7.76 2yx6C1 LEU 55 HA -0.09 0.05 0.47 -0.75 4.35 4.02 2yx6C1 LEU 55 HB2 0.03 0.02 0.05 -0.04 1.64 1.70 2yx6C1 LEU 55 HB3 0.02 -0.02 -0.10 -0.04 1.64 1.50 2yx6C1 LEU 55 HG -0.24 0.04 -0.01 -0.04 1.64 1.39 2yx6C1 LEU 55 HD13 -0.64 0.00 -0.04 -0.04 0.93 0.21 2yx6C1 LEU 55 HD23 -0.30 0.03 -0.06 -0.04 0.89 0.52 2yx6C1 PRO 56 HA -0.32 0.03 0.50 -0.51 4.44 4.14 2yx6C1 PRO 56 HB2 -0.34 0.04 0.01 -0.04 2.28 1.94 2yx6C1 PRO 56 HB3 -0.66 0.03 -0.11 -0.04 2.02 1.25 2yx6C1 PRO 56 HG2 -0.41 0.00 0.07 -0.04 2.03 1.66 2yx6C1 PRO 56 HG3 -1.18 -0.01 0.01 -0.04 2.03 0.80 2yx6C1 PRO 56 HD2 -0.26 1.16 0.22 -0.04 3.68 4.76 2yx6C1 PRO 56 HD3 -0.05 -0.10 0.05 -0.04 3.65 3.51 2yx6C1 ASN 57 H -0.11 0.28 -0.33 -0.55 8.53 7.82 2yx6C1 ASN 57 HA 0.01 0.07 0.44 -0.75 4.76 4.53 2yx6C1 ASN 57 HB2 -0.03 0.05 -0.04 -0.04 2.88 2.82 2yx6C1 ASN 57 HB3 -0.00 -0.00 -0.06 -0.04 2.79 2.68 2yx6C1 ASN 57 HD21 -0.00 0.02 -0.06 -0.04 7.03 6.95 2yx6C1 ASN 57 HD22 -0.00 0.01 -0.02 -0.04 7.74 7.69 2yx6C1 PHE 58 H 0.16 0.56 -0.14 -0.55 8.34 8.37 2yx6C1 PHE 58 HA 0.06 0.01 0.47 -0.75 4.62 4.40 2yx6C1 PHE 58 HB2 -0.03 -0.03 0.07 -0.04 3.15 3.12 2yx6C1 PHE 58 HB3 -0.08 0.15 0.16 -0.04 3.06 3.25 2yx6C1 PHE 58 HD2 -0.12 0.01 -0.14 -0.04 7.28 6.99 2yx6C1 PHE 58 HE2 -0.06 -0.01 -0.13 -0.04 7.38 7.13 2yx6C1 PHE 58 HZ -0.04 -0.03 -0.28 -0.04 7.32 6.93 2yx6C1 ILE 59 H 0.21 0.47 -0.28 -0.55 8.25 8.10 2yx6C1 ILE 59 HA 0.15 -0.00 0.44 -0.75 4.18 4.01 2yx6C1 ILE 59 HB 0.41 0.14 0.12 -0.04 1.89 2.52 2yx6C1 ILE 59 HG12 0.02 -0.07 -0.11 -0.04 1.49 1.29 2yx6C1 ILE 59 HG13 0.04 -0.03 -0.13 -0.04 1.21 1.05 2yx6C1 ILE 59 HG23 0.20 0.00 -0.25 -0.04 0.93 0.84 2yx6C1 ILE 59 HD13 0.01 0.06 -0.15 -0.04 0.88 0.76 2yx6C1 LYS 60 H 0.13 0.58 -0.01 -0.55 8.42 8.56 2yx6C1 LYS 60 HA 0.06 0.14 0.43 -0.75 4.32 4.20 2yx6C1 LYS 60 HB2 0.10 0.06 0.10 -0.04 1.87 2.09 2yx6C1 LYS 60 HB3 0.03 0.01 0.11 -0.04 1.79 1.90 2yx6C1 LYS 60 HG2 0.05 0.08 0.03 -0.04 1.46 1.57 2yx6C1 LYS 60 HG3 0.05 -0.03 0.00 -0.04 1.46 1.44 2yx6C1 LYS 60 HD2 -0.01 0.02 -0.47 -0.04 1.69 1.18 2yx6C1 LYS 60 HD3 0.00 -0.00 -0.07 -0.04 1.68 1.57 2yx6C1 LYS 60 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2yx6C1 LYS 60 HE3 0.00 -0.00 -0.07 -0.04 2.99 2.88 2yx6C1 ASP 61 H -0.02 0.68 -0.20 -0.55 8.40 8.31 2yx6C1 ASP 61 HA -0.11 -0.04 0.38 -0.75 4.63 4.10 2yx6C1 ASP 61 HB2 -0.05 0.10 0.15 -0.04 2.71 2.87 2yx6C1 ASP 61 HB3 -0.12 0.26 0.12 -0.04 2.70 2.92 2yx6C1 HIS 62 H -0.13 0.30 -0.60 -0.55 8.41 7.42 2yx6C1 HIS 62 HA -0.39 0.07 0.61 -0.75 4.63 4.17 2yx6C1 HIS 62 HB2 -0.75 0.10 0.09 -0.04 3.26 2.66 2yx6C1 HIS 62 HB3 -1.50 -0.10 0.09 -0.04 3.20 1.65 2yx6C1 HIS 62 HD2 -0.49 -0.04 -0.03 -0.04 6.97 6.36 2yx6C1 HIS 62 HE1 -0.39 -0.04 -0.06 -0.04 7.75 7.21 2yx6C1 GLY 63 H -0.11 0.64 -0.37 -0.55 8.43 8.05 2yx6C1 GLY 63 HA2 -0.06 0.05 0.26 -0.51 4.01 3.75 2yx6C1 GLY 63 HA3 -0.10 -0.02 0.24 -0.51 4.01 3.63 2yx6C1 ALA 64 H 0.02 0.35 -0.23 -0.55 8.40 7.99 2yx6C1 ALA 64 HA 0.07 0.06 0.33 -0.75 4.34 4.05 2yx6C1 ALA 64 HB3 0.27 -0.03 -0.15 -0.04 1.41 1.46 2yx6C1 LYS 65 H 0.03 0.59 0.40 -0.55 8.42 8.89 2yx6C1 LYS 65 HA 0.02 0.23 0.92 -0.75 4.32 4.73 2yx6C1 LYS 65 HB2 0.03 -0.02 0.17 -0.04 1.87 2.01 2yx6C1 LYS 65 HB3 0.02 -0.02 0.17 -0.04 1.79 1.91 2yx6C1 LYS 65 HG2 0.02 0.09 -0.04 -0.04 1.46 1.49 2yx6C1 LYS 65 HG3 0.02 -0.06 0.06 -0.04 1.46 1.43 2yx6C1 LYS 65 HD2 0.02 0.07 0.06 -0.04 1.69 1.80 2yx6C1 LYS 65 HD3 0.02 0.10 -0.15 -0.04 1.68 1.61 2yx6C1 LYS 65 HE2 0.02 -0.06 0.03 -0.04 2.99 2.93 2yx6C1 LYS 65 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 2yx6C1 ILE 66 H -0.02 0.25 0.31 -0.55 8.25 8.24 2yx6C1 ILE 66 HA -0.11 0.34 0.96 -0.75 4.18 4.61 2yx6C1 ILE 66 HB -0.04 -0.01 0.01 -0.04 1.89 1.81 2yx6C1 ILE 66 HG12 0.05 -0.05 -0.07 -0.04 1.49 1.38 2yx6C1 ILE 66 HG13 -0.01 0.12 0.12 -0.04 1.21 1.39 2yx6C1 ILE 66 HG23 -0.12 -0.02 -0.24 -0.04 0.93 0.51 2yx6C1 ILE 66 HD13 0.05 -0.04 -0.22 -0.04 0.88 0.64 2yx6C1 VAL 67 H -0.23 0.54 0.30 -0.55 8.24 8.31 2yx6C1 VAL 67 HA -0.14 0.29 1.07 -0.75 4.13 4.60 2yx6C1 VAL 67 HB -0.47 -0.07 0.02 -0.04 2.12 1.56 2yx6C1 VAL 67 HG13 0.05 -0.02 -0.24 -0.04 0.97 0.72 2yx6C1 VAL 67 HG23 -0.65 0.02 -0.28 -0.04 0.95 -0.00 2yx6C1 LEU 68 H -0.13 0.63 0.32 -0.55 8.37 8.65 2yx6C1 LEU 68 HA -0.14 0.13 0.98 -0.75 4.35 4.56 2yx6C1 LEU 68 HB2 -0.15 -0.02 0.14 -0.04 1.64 1.57 2yx6C1 LEU 68 HB3 -0.13 -0.01 -0.01 -0.04 1.64 1.44 2yx6C1 LEU 68 HG -0.34 0.01 -0.16 -0.04 1.64 1.10 2yx6C1 LEU 68 HD13 -0.48 -0.00 -0.13 -0.04 0.93 0.28 2yx6C1 LEU 68 HD23 -0.28 0.01 -0.17 -0.04 0.89 0.41 2yx6C1 THR 69 H -0.13 0.86 0.35 -0.55 8.28 8.81 2yx6C1 THR 69 HA -0.02 0.18 0.93 -0.75 4.39 4.72 2yx6C1 THR 69 HB -0.04 -0.03 -0.05 -0.04 4.32 4.17 2yx6C1 THR 69 HG23 0.02 -0.01 -0.25 -0.04 1.22 0.95 2yx6C1 TYR 70 H -0.01 0.21 0.09 -0.55 8.29 8.03 2yx6C1 TYR 70 HA -0.28 0.03 0.87 -0.75 4.56 4.43 2yx6C1 TYR 70 HB2 -0.09 0.24 0.05 -0.04 3.06 3.22 2yx6C1 TYR 70 HB3 -0.15 0.02 0.17 -0.04 2.98 2.98 2yx6C1 TYR 70 HD2 -0.05 0.12 -0.20 -0.04 7.15 6.99 2yx6C1 TYR 70 HE2 0.05 -0.00 -0.04 -0.04 6.85 6.82 2yx6C1 GLY 71 H -0.11 0.42 0.26 -0.55 8.43 8.46 2yx6C1 GLY 71 HA2 -1.62 0.14 0.99 -0.51 4.01 3.00 2yx6C1 GLY 71 HA3 -0.23 0.11 0.39 -0.51 4.01 3.77 2yx6C1 ILE 72 H -0.30 0.32 0.19 -0.55 8.25 7.91 2yx6C1 ILE 72 HA 0.12 0.12 0.61 -0.75 4.18 4.29 2yx6C1 ILE 72 HB -0.13 0.09 -0.19 -0.04 1.89 1.62 2yx6C1 ILE 72 HG12 -0.03 0.08 -0.06 -0.04 1.49 1.45 2yx6C1 ILE 72 HG13 -0.00 0.02 0.09 -0.04 1.21 1.27 2yx6C1 ILE 72 HG23 -0.16 0.00 -0.21 -0.04 0.93 0.52 2yx6C1 ILE 72 HD13 -0.64 0.00 -0.17 -0.04 0.88 0.04 2yx6C1 GLY 73 H 0.17 0.19 0.17 -0.55 8.43 8.41 2yx6C1 GLY 73 HA2 0.18 0.16 0.66 -0.51 4.01 4.50 2yx6C1 GLY 73 HA3 0.15 0.03 0.38 -0.51 4.01 4.06 2yx6C1 ARG 74 H 0.11 0.21 0.20 -0.55 8.46 8.43 2yx6C1 ARG 74 HA 0.10 0.12 0.34 -0.75 4.34 4.14 2yx6C1 ARG 74 HB2 0.05 0.05 0.09 -0.04 1.90 2.05 2yx6C1 ARG 74 HB3 0.07 0.06 0.15 -0.04 1.80 2.04 2yx6C1 ARG 74 HG2 0.06 -0.09 0.11 -0.04 1.67 1.71 2yx6C1 ARG 74 HG3 0.04 0.04 -0.26 -0.04 1.67 1.44 2yx6C1 ARG 74 HD2 0.03 0.02 0.03 -0.04 3.22 3.27 2yx6C1 ARG 74 HD3 0.02 0.02 -0.01 -0.04 3.22 3.21 2yx6C1 ARG 75 H 0.09 0.07 -0.20 -0.55 8.46 7.86 2yx6C1 ARG 75 HA 0.02 0.11 0.49 -0.75 4.34 4.20 2yx6C1 ARG 75 HB2 0.15 0.11 -0.06 -0.04 1.90 2.06 2yx6C1 ARG 75 HB3 0.06 0.05 0.07 -0.04 1.80 1.94 2yx6C1 ARG 75 HG2 0.13 -0.12 -0.01 -0.04 1.67 1.63 2yx6C1 ARG 75 HG3 0.11 0.11 -0.00 -0.04 1.67 1.84 2yx6C1 ARG 75 HD2 0.06 0.10 0.04 -0.04 3.22 3.38 2yx6C1 ARG 75 HD3 0.07 -0.15 0.08 -0.04 3.22 3.18 2yx6C1 ALA 76 H 0.12 0.09 -0.24 -0.55 8.40 7.81 2yx6C1 ALA 76 HA 0.12 0.12 0.47 -0.75 4.34 4.29 2yx6C1 ALA 76 HB3 0.04 0.04 0.02 -0.04 1.41 1.47 2yx6C1 ILE 77 H 0.08 0.33 -0.16 -0.55 8.25 7.95 2yx6C1 ILE 77 HA 0.19 0.05 0.43 -0.75 4.18 4.10 2yx6C1 ILE 77 HB 0.08 0.08 0.11 -0.04 1.89 2.12 2yx6C1 ILE 77 HG12 0.05 0.01 -0.08 -0.04 1.49 1.43 2yx6C1 ILE 77 HG13 0.07 0.04 -0.10 -0.04 1.21 1.18 2yx6C1 ILE 77 HG23 0.07 0.00 -0.13 -0.04 0.93 0.83 2yx6C1 ILE 77 HD13 0.13 -0.02 -0.10 -0.04 0.88 0.85 2yx6C1 GLU 78 H 0.04 0.48 -0.18 -0.55 8.60 8.40 2yx6C1 GLU 78 HA 0.02 0.03 0.40 -0.75 4.29 3.98 2yx6C1 GLU 78 HB2 -0.09 0.11 0.18 -0.04 2.09 2.25 2yx6C1 GLU 78 HB3 -0.11 -0.02 -0.01 -0.04 1.99 1.81 2yx6C1 GLU 78 HG2 -0.02 -0.02 0.04 -0.04 2.34 2.29 2yx6C1 GLU 78 HG3 0.01 0.09 0.10 -0.04 2.34 2.49 2yx6C1 TYR 79 H 0.05 0.49 -0.08 -0.55 8.29 8.20 2yx6C1 TYR 79 HA -0.02 0.01 0.45 -0.75 4.56 4.25 2yx6C1 TYR 79 HB2 -0.15 0.09 0.23 -0.04 3.06 3.19 2yx6C1 TYR 79 HB3 -0.18 -0.02 -0.04 -0.04 2.98 2.69 2yx6C1 TYR 79 HD2 -0.04 0.01 -0.02 -0.04 7.15 7.07 2yx6C1 TYR 79 HE2 -0.01 -0.03 0.01 -0.04 6.85 6.78 2yx6C1 PHE 80 H 0.11 0.46 -0.23 -0.55 8.34 8.12 2yx6C1 PHE 80 HA 0.07 -0.01 0.35 -0.75 4.62 4.28 2yx6C1 PHE 80 HB2 0.00 0.08 0.15 -0.04 3.15 3.34 2yx6C1 PHE 80 HB3 0.00 0.21 -0.20 -0.04 3.06 3.04 2yx6C1 PHE 80 HD2 -0.07 -0.00 -0.13 -0.04 7.28 7.04 2yx6C1 PHE 80 HE2 -0.34 -0.02 -0.11 -0.04 7.38 6.87 2yx6C1 PHE 80 HZ 0.21 -0.03 -0.19 -0.04 7.32 7.27 2yx6C1 ASN 81 H 0.17 0.52 -0.04 -0.55 8.53 8.64 2yx6C1 ASN 81 HA 0.09 0.14 0.52 -0.75 4.76 4.76 2yx6C1 ASN 81 HB2 0.06 0.04 0.17 -0.04 2.88 3.11 2yx6C1 ASN 81 HB3 0.05 -0.07 0.00 -0.04 2.79 2.73 2yx6C1 ASN 81 HD21 0.05 -0.06 -0.00 -0.04 7.03 6.97 2yx6C1 ASN 81 HD22 0.04 -0.05 -0.03 -0.04 7.74 7.66 2yx6C1 SER 82 H 0.07 0.61 -0.14 -0.55 8.46 8.45 2yx6C1 SER 82 HA 0.03 0.01 0.53 -0.75 4.49 4.31 2yx6C1 SER 82 HB2 0.02 -0.09 0.08 -0.04 3.95 3.92 2yx6C1 SER 82 HB3 -0.00 0.00 0.11 -0.04 3.93 4.00 2yx6C1 LEU 83 H 0.12 0.36 -0.41 -0.55 8.37 7.89 2yx6C1 LEU 83 HA 0.07 0.08 0.72 -0.75 4.35 4.46 2yx6C1 LEU 83 HB2 0.17 0.12 0.12 -0.04 1.64 2.01 2yx6C1 LEU 83 HB3 0.10 -0.05 0.14 -0.04 1.64 1.78 2yx6C1 LEU 83 HG 0.12 0.20 0.01 -0.04 1.64 1.93 2yx6C1 LEU 83 HD13 0.06 -0.05 -0.17 -0.04 0.93 0.73 2yx6C1 LEU 83 HD23 0.07 -0.02 -0.05 -0.04 0.89 0.85 2yx6C1 GLY 84 H 0.07 0.42 -0.50 -0.55 8.43 7.87 2yx6C1 GLY 84 HA2 0.04 -0.01 0.29 -0.51 4.01 3.83 2yx6C1 GLY 84 HA3 0.04 0.02 0.56 -0.51 4.01 4.12 2yx6C1 ILE 85 H 0.12 0.59 -0.01 -0.55 8.25 8.39 2yx6C1 ILE 85 HA 0.02 0.29 0.86 -0.75 4.18 4.59 2yx6C1 ILE 85 HB 0.26 -0.07 -0.02 -0.04 1.89 2.02 2yx6C1 ILE 85 HG12 0.05 0.16 -0.03 -0.04 1.49 1.63 2yx6C1 ILE 85 HG13 0.08 0.06 -0.40 -0.04 1.21 0.91 2yx6C1 ILE 85 HG23 -0.22 -0.00 -0.44 -0.04 0.93 0.23 2yx6C1 ILE 85 HD13 0.21 -0.06 -0.08 -0.04 0.88 0.92 2yx6C1 SER 86 H -0.04 0.59 0.34 -0.55 8.46 8.80 2yx6C1 SER 86 HA -0.01 0.10 0.61 -0.75 4.49 4.43 2yx6C1 SER 86 HB2 -0.01 -0.00 0.08 -0.04 3.95 3.98 2yx6C1 SER 86 HB3 -0.00 -0.04 0.02 -0.04 3.93 3.87 2yx6C1 VAL 87 H -0.04 0.21 0.18 -0.55 8.24 8.04 2yx6C1 VAL 87 HA -0.20 0.22 0.98 -0.75 4.13 4.38 2yx6C1 VAL 87 HB -0.04 -0.05 0.06 -0.04 2.12 2.05 2yx6C1 VAL 87 HG13 -0.15 -0.02 -0.26 -0.04 0.97 0.50 2yx6C1 VAL 87 HG23 -0.21 0.02 -0.25 -0.04 0.95 0.48 2yx6C1 VAL 88 H -0.12 0.68 0.36 -0.55 8.24 8.61 2yx6C1 VAL 88 HA -0.01 0.13 0.93 -0.75 4.13 4.42 2yx6C1 VAL 88 HB -0.07 -0.05 0.18 -0.04 2.12 2.14 2yx6C1 VAL 88 HG13 0.01 0.03 -0.02 -0.04 0.97 0.95 2yx6C1 VAL 88 HG23 0.04 0.01 -0.13 -0.04 0.95 0.82 2yx6C1 THR 89 H -0.02 0.15 0.14 -0.55 8.28 8.01 2yx6C1 THR 89 HA -0.36 0.20 0.72 -0.75 4.39 4.20 2yx6C1 THR 89 HB -0.78 0.06 0.11 -0.04 4.32 3.67 2yx6C1 THR 89 HG23 -0.04 -0.01 -0.19 -0.04 1.22 0.94 2yx6C1 GLY 90 H -1.17 0.81 0.36 -0.55 8.43 7.88 2yx6C1 GLY 90 HA2 -0.64 -0.02 0.43 -0.51 4.01 3.27 2yx6C1 GLY 90 HA3 -0.01 0.05 0.42 -0.51 4.01 3.96 2yx6C1 VAL 91 H -0.11 0.44 -0.32 -0.55 8.24 7.70 2yx6C1 VAL 91 HA -0.05 0.19 0.70 -0.75 4.13 4.21 2yx6C1 VAL 91 HB -0.06 0.02 -0.28 -0.04 2.12 1.77 2yx6C1 VAL 91 HG13 -0.10 -0.01 -0.21 -0.04 0.97 0.61 2yx6C1 VAL 91 HG23 -0.07 0.01 -0.20 -0.04 0.95 0.65 2yx6C1 TYR 92 H -0.41 0.34 0.18 -0.55 8.29 7.85 2yx6C1 TYR 92 HA -0.09 0.16 0.82 -0.75 4.56 4.70 2yx6C1 TYR 92 HB2 -0.24 -0.07 0.03 -0.04 3.06 2.74 2yx6C1 TYR 92 HB3 -0.17 0.06 -0.39 -0.04 2.98 2.44 2yx6C1 TYR 92 HD2 0.04 0.07 -0.22 -0.04 7.15 6.99 2yx6C1 TYR 92 HE2 -0.01 -0.03 -0.28 -0.04 6.85 6.49 2yx6C1 GLY 93 H 0.04 0.15 0.15 -0.55 8.43 8.23 2yx6C1 GLY 93 HA2 0.04 0.03 0.33 -0.51 4.01 3.90 2yx6C1 GLY 93 HA3 -0.04 0.24 0.88 -0.51 4.01 4.58 2yx6C1 ARG 94 H -0.03 0.14 0.17 -0.55 8.46 8.19 2yx6C1 ARG 94 HA -0.04 0.26 0.60 -0.75 4.34 4.40 2yx6C1 ARG 94 HB2 -0.03 0.03 0.08 -0.04 1.90 1.95 2yx6C1 ARG 94 HB3 -0.03 -0.08 0.18 -0.04 1.80 1.82 2yx6C1 ARG 94 HG2 -0.03 -0.22 -0.05 -0.04 1.67 1.33 2yx6C1 ARG 94 HG3 -0.04 0.28 0.04 -0.04 1.67 1.91 2yx6C1 ARG 94 HD2 -0.02 -0.03 0.02 -0.04 3.22 3.14 2yx6C1 ARG 94 HD3 -0.03 0.05 0.06 -0.04 3.22 3.27 2yx6C1 ILE 95 H -0.05 0.71 0.27 -0.55 8.25 8.63 2yx6C1 ILE 95 HA -0.06 -0.00 0.12 -0.75 4.18 3.48 2yx6C1 ILE 95 HB -0.05 0.01 0.01 -0.04 1.89 1.82 2yx6C1 ILE 95 HG12 -0.08 0.00 -0.17 -0.04 1.49 1.21 2yx6C1 ILE 95 HG13 -0.07 -0.02 -0.29 -0.04 1.21 0.79 2yx6C1 ILE 95 HG23 -0.06 0.01 -0.12 -0.04 0.93 0.72 2yx6C1 ILE 95 HD13 -0.09 0.03 -0.31 -0.04 0.88 0.47 2yx6C1 SER 96 H -0.03 0.45 -0.10 -0.55 8.46 8.23 2yx6C1 SER 96 HA -0.01 0.05 0.32 -0.75 4.49 4.09 2yx6C1 SER 96 HB2 -0.01 0.00 0.01 -0.04 3.95 3.91 2yx6C1 SER 96 HB3 -0.02 0.09 0.02 -0.04 3.93 3.98 2yx6C1 ASP 97 H -0.03 0.22 -0.19 -0.55 8.40 7.86 2yx6C1 ASP 97 HA -0.02 0.05 0.41 -0.75 4.63 4.31 2yx6C1 ASP 97 HB2 -0.04 0.15 0.19 -0.04 2.71 2.96 2yx6C1 ASP 97 HB3 -0.04 0.00 -0.00 -0.04 2.70 2.62 2yx6C1 VAL 98 H -0.05 0.45 -0.15 -0.55 8.24 7.94 2yx6C1 VAL 98 HA -0.05 -0.02 0.28 -0.75 4.13 3.58 2yx6C1 VAL 98 HB -0.06 0.10 -0.02 -0.04 2.12 2.09 2yx6C1 VAL 98 HG13 -0.08 -0.00 -0.21 -0.04 0.97 0.64 2yx6C1 VAL 98 HG23 -0.11 -0.01 -0.23 -0.04 0.95 0.56 2yx6C1 ILE 99 H -0.01 0.59 -0.31 -0.55 8.25 7.97 2yx6C1 ILE 99 HA 0.06 0.00 0.39 -0.75 4.18 3.88 2yx6C1 ILE 99 HB 0.01 0.16 0.13 -0.04 1.89 2.15 2yx6C1 ILE 99 HG12 -0.00 -0.01 -0.05 -0.04 1.49 1.39 2yx6C1 ILE 99 HG13 -0.03 -0.05 -0.06 -0.04 1.21 1.02 2yx6C1 ILE 99 HG23 0.05 -0.01 -0.15 -0.04 0.93 0.78 2yx6C1 ILE 99 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 2yx6C1 LYS 100 H 0.01 0.43 -0.11 -0.55 8.42 8.20 2yx6C1 LYS 100 HA 0.03 0.04 0.40 -0.75 4.32 4.03 2yx6C1 LYS 100 HB2 0.00 0.08 0.24 -0.04 1.87 2.15 2yx6C1 LYS 100 HB3 0.00 -0.03 -0.01 -0.04 1.79 1.71 2yx6C1 LYS 100 HG2 0.00 -0.05 0.02 -0.04 1.46 1.39 2yx6C1 LYS 100 HG3 0.01 -0.00 0.04 -0.04 1.46 1.47 2yx6C1 LYS 100 HD2 0.01 0.14 0.05 -0.04 1.69 1.85 2yx6C1 LYS 100 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.59 2yx6C1 LYS 100 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 2yx6C1 LYS 100 HE3 0.03 0.03 -0.15 -0.04 2.99 2.85 2yx6C1 ALA 101 H 0.02 0.56 -0.13 -0.55 8.40 8.30 2yx6C1 ALA 101 HA 0.00 0.05 0.27 -0.75 4.34 3.90 2yx6C1 ALA 101 HB3 -0.01 0.06 -0.07 -0.04 1.41 1.35 2yx6C1 PHE 102 H 0.16 0.56 -0.27 -0.55 8.34 8.24 2yx6C1 PHE 102 HA -0.03 -0.06 0.37 -0.75 4.62 4.15 2yx6C1 PHE 102 HB2 -0.03 -0.00 0.04 -0.04 3.15 3.11 2yx6C1 PHE 102 HB3 -0.02 0.11 0.14 -0.04 3.06 3.25 2yx6C1 PHE 102 HD2 -0.02 -0.01 -0.09 -0.04 7.28 7.12 2yx6C1 PHE 102 HE2 -0.01 0.01 -0.11 -0.04 7.38 7.23 2yx6C1 PHE 102 HZ -0.01 0.00 -0.10 -0.04 7.32 7.17 2yx6C1 ILE 103 H 0.13 0.59 -0.06 -0.55 8.25 8.36 2yx6C1 ILE 103 HA -0.23 0.05 0.39 -0.75 4.18 3.64 2yx6C1 ILE 103 HB 0.03 0.09 0.09 -0.04 1.89 2.05 2yx6C1 ILE 103 HG12 0.05 -0.01 -0.10 -0.04 1.49 1.39 2yx6C1 ILE 103 HG13 0.18 -0.07 -0.04 -0.04 1.21 1.24 2yx6C1 ILE 103 HG23 -0.02 0.01 -0.10 -0.04 0.93 0.78 2yx6C1 ILE 103 HD13 0.09 0.05 -0.15 -0.04 0.88 0.83 2yx6C1 GLY 104 H -0.03 0.30 -0.49 -0.55 8.43 7.66 2yx6C1 GLY 104 HA2 -0.05 0.07 0.52 -0.51 4.01 4.05 2yx6C1 GLY 104 HA3 -0.03 -0.02 0.24 -0.51 4.01 3.69 2yx6C1 GLY 105 H -0.13 0.31 -0.60 -0.55 8.43 7.47 2yx6C1 GLY 105 HA2 -0.12 0.02 0.29 -0.51 4.01 3.69 2yx6C1 GLY 105 HA3 -0.08 0.01 0.41 -0.51 4.01 3.84 2yx6C1 LYS 106 H -0.02 0.76 -0.03 -0.55 8.42 8.58 2yx6C1 LYS 106 HA 0.00 0.10 0.63 -0.75 4.32 4.30 2yx6C1 LYS 106 HB2 -0.00 -0.08 0.05 -0.04 1.87 1.80 2yx6C1 LYS 106 HB3 -0.01 0.12 -0.18 -0.04 1.79 1.69 2yx6C1 LYS 106 HG2 -0.02 0.03 -0.31 -0.04 1.46 1.13 2yx6C1 LYS 106 HG3 -0.01 -0.11 0.03 -0.04 1.46 1.33 2yx6C1 LYS 106 HD2 -0.01 -0.08 -0.05 -0.04 1.69 1.51 2yx6C1 LYS 106 HD3 -0.01 0.03 -0.09 -0.04 1.68 1.57 2yx6C1 LYS 106 HE2 -0.02 0.06 -0.11 -0.04 2.99 2.89 2yx6C1 LYS 106 HE3 -0.01 -0.05 -0.08 -0.04 2.99 2.81 2yx6C1 LEU 107 H 0.02 0.15 -0.06 -0.55 8.37 7.93 2yx6C1 LEU 107 HA -0.02 0.01 0.41 -0.75 4.35 3.99 2yx6C1 LEU 107 HB2 0.03 -0.01 0.00 -0.04 1.64 1.62 2yx6C1 LEU 107 HB3 -0.02 0.07 -0.20 -0.04 1.64 1.45 2yx6C1 LEU 107 HG 0.14 0.02 -0.07 -0.04 1.64 1.68 2yx6C1 LEU 107 HD13 0.12 0.00 -0.08 -0.04 0.93 0.94 2yx6C1 LEU 107 HD23 0.09 -0.02 -0.14 -0.04 0.89 0.78 2yx6C1 LYS 108 H -0.12 0.12 0.14 -0.55 8.42 8.00 2yx6C1 LYS 108 HA -0.05 0.07 0.59 -0.75 4.32 4.17 2yx6C1 LYS 108 HB2 -0.15 -0.01 0.02 -0.04 1.87 1.68 2yx6C1 LYS 108 HB3 -0.08 0.04 0.09 -0.04 1.79 1.79 2yx6C1 LYS 108 HG2 -0.50 -0.04 0.22 -0.04 1.46 1.09 2yx6C1 LYS 108 HG3 -0.44 -0.01 0.06 -0.04 1.46 1.03 2yx6C1 LYS 108 HD2 -0.12 -0.02 0.02 -0.04 1.69 1.53 2yx6C1 LYS 108 HD3 -0.10 0.13 0.14 -0.04 1.68 1.81 2yx6C1 LYS 108 HE2 -0.15 -0.02 -0.03 -0.04 2.99 2.74 2yx6C1 LYS 108 HE3 -0.07 0.04 -0.00 -0.04 2.99 2.92 2yx6C1 ILE 109 H -0.12 0.19 0.12 -0.55 8.25 7.89 2yx6C1 ILE 109 HA -0.00 0.32 0.84 -0.75 4.18 4.59 2yx6C1 ILE 109 HB -0.27 -0.03 0.03 -0.04 1.89 1.57 2yx6C1 ILE 109 HG12 -0.05 0.07 -0.59 -0.04 1.49 0.88 2yx6C1 ILE 109 HG13 -0.01 0.09 -0.28 -0.04 1.21 0.96 2yx6C1 ILE 109 HG23 -0.06 -0.03 -0.25 -0.04 0.93 0.55 2yx6C1 ILE 109 HD13 0.03 0.06 -0.08 -0.04 0.88 0.85 2yx6C1 ASP 110 H 0.32 0.95 0.24 -0.55 8.40 9.36 2yx6C1 ASP 110 HA 0.07 0.05 0.72 -0.75 4.63 4.72 2yx6C1 ASP 110 HB2 0.22 0.05 0.08 -0.04 2.71 3.02 2yx6C1 ASP 110 HB3 0.40 -0.01 0.23 -0.04 2.70 3.29 2yx6C1 TYR 111 H -0.23 0.35 0.01 -0.55 8.29 7.87 2yx6C1 TYR 111 HA 0.15 0.10 0.36 -0.75 4.56 4.42 2yx6C1 TYR 111 HB2 0.05 -0.02 0.04 -0.04 3.06 3.09 2yx6C1 TYR 111 HB3 0.03 0.01 0.05 -0.04 2.98 3.04 2yx6C1 TYR 111 HD2 0.08 -0.02 0.04 -0.04 7.15 7.20 2yx6C1 TYR 111 HE2 0.06 0.00 0.03 -0.04 6.85 6.90 2yx6C1 ASP 112 H 0.14 0.07 -0.42 -0.55 8.40 7.64 2yx6C1 ASP 112 HA -0.07 0.18 0.72 -0.75 4.63 4.71 2yx6C1 ASP 112 HB2 0.06 -0.01 -0.00 -0.04 2.71 2.71 2yx6C1 ASP 112 HB3 0.01 0.10 0.15 -0.04 2.70 2.91 2yx6C1 TRP 113 H 0.12 0.45 -0.37 -0.55 7.97 7.62 2yx6C1 TRP 113 HA -0.01 0.02 0.33 -0.75 4.62 4.20 2yx6C1 TRP 113 HB2 -0.90 -0.04 -0.01 -0.04 3.23 2.24 2yx6C1 TRP 113 HB3 -0.36 0.09 0.13 -0.04 3.23 3.05 2yx6C1 TRP 113 HD1 -0.09 0.33 0.06 -0.04 7.22 7.48 2yx6C1 TRP 113 HE1 -0.04 -0.00 -0.07 -0.04 10.20 10.04 2yx6C1 TRP 113 HE3 -0.19 0.01 -0.33 -0.04 7.59 7.05 2yx6C1 TRP 113 HZ2 -0.03 0.00 0.02 -0.04 7.44 7.39 2yx6C1 TRP 113 HZ3 -0.01 0.01 0.03 -0.04 7.13 7.12 2yx6C1 TRP 113 HH2 -0.01 0.15 0.12 -0.04 7.19 7.41 2yx6C1 LYS 114 H -1.09 0.10 -0.30 -0.55 8.42 6.57 2yx6C1 LYS 114 HA -1.27 -0.01 0.19 -0.75 4.32 2.48 2yx6C1 LYS 114 HB2 -0.66 0.01 0.05 -0.04 1.87 1.23 2yx6C1 LYS 114 HB3 -0.41 0.02 -0.11 -0.04 1.79 1.25 2yx6C1 LYS 114 HG2 -1.76 -0.01 0.04 -0.04 1.46 -0.31 2yx6C1 LYS 114 HG3 -0.57 0.02 0.02 -0.04 1.46 0.89 2yx6C1 LYS 114 HD2 -0.39 0.02 0.03 -0.04 1.69 1.31 2yx6C1 LYS 114 HD3 -0.38 -0.02 0.04 -0.04 1.68 1.28 2yx6C1 LYS 114 HE2 -0.21 0.02 -0.03 -0.04 2.99 2.73 2yx6C1 LYS 114 HE3 -0.11 -0.03 0.00 -0.04 2.99 2.81 2yx6C1 GLU 115 H -0.18 0.15 -0.27 -0.55 8.60 7.75 2yx6C1 GLU 115 HA 0.00 0.20 0.75 -0.75 4.29 4.49 2yx6C1 GLU 115 HB2 -0.06 -0.05 0.02 -0.04 2.09 1.96 2yx6C1 GLU 115 HB3 -0.04 -0.03 0.17 -0.04 1.99 2.04 2yx6C1 GLU 115 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.27 2yx6C1 GLU 115 HG3 0.01 -0.01 -0.02 -0.04 2.34 2.27 2yx6C1 LYS 116 H 0.10 0.43 -0.17 -0.55 8.42 8.22 2yx6C1 LYS 116 HA 0.05 0.08 -0.05 -0.75 4.32 3.65 2yx6C1 LYS 116 HB2 0.16 0.12 0.04 -0.04 1.87 2.16 2yx6C1 LYS 116 HB3 0.14 -0.08 0.06 -0.04 1.79 1.87 2yx6C1 LYS 116 HG2 0.05 -0.07 0.07 -0.04 1.46 1.46 2yx6C1 LYS 116 HG3 0.05 0.24 0.15 -0.04 1.46 1.87 2yx6C1 LYS 116 HD2 0.05 -0.05 -0.06 -0.04 1.69 1.59 2yx6C1 LYS 116 HD3 0.14 -0.05 -0.16 -0.04 1.68 1.57 2yx6C1 LYS 116 HE2 0.06 -0.00 -0.01 -0.04 2.99 2.99 2yx6C1 LYS 116 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96