============================================================================= 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. HIS 35 0.900 15.463 -8.330 -92.491 -99.200 -91.000 PHE 40 1.000 16.139 -2.434-103.801 -99.200 -91.000 HIS 53 0.900 18.053 -16.826-101.865 -99.200 -91.000 HIS 59 0.900 13.783 -12.721 -94.387 -99.200 -91.000 TYR 81 0.840 6.037 11.879-100.879 -99.200 -91.000 TYR 83 0.840 5.279 14.152 -95.889 -99.200 -91.000 TYR 87 0.840 3.919 27.697 -86.916 -99.200 -91.000 TYR 89 0.840 -3.091 33.135 -82.769 -99.200 -91.000 HIS 91 0.900 -5.303 37.532 -75.934 -99.200 -91.000 PHE 92 1.000 -0.877 36.075 -74.171 -99.200 -91.000 PHE 106 1.000 18.408 29.873 -86.589 -99.200 -91.000 PHE 112 1.000 3.912 26.314 -77.751 -99.200 -91.000 PHE 131 1.000 4.595 30.541 -91.433 -99.200 -91.000 PHE 170 1.000 -3.606 27.561 -70.523 -99.200 -91.000 TYR 175 0.840 -2.390 21.261 -81.285 -99.200 -91.000 HIS 178 0.900 -5.346 17.066 -93.286 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3jywH1 THR 6 HA -0.01 -0.01 0.16 -0.75 4.39 3.78 3jywH1 THR 6 HB 0.00 -0.04 0.05 -0.04 4.32 4.29 3jywH1 THR 6 HG23 -0.02 -0.02 -0.12 -0.04 1.22 1.02 3jywH1 GLU 7 H -0.02 0.20 0.18 -0.55 8.60 8.42 3jywH1 GLU 7 HA -0.04 0.15 0.71 -0.75 4.29 4.35 3jywH1 GLU 7 HB2 -0.01 0.26 0.24 -0.04 2.09 2.54 3jywH1 GLU 7 HB3 -0.03 -0.06 0.11 -0.04 1.99 1.97 3jywH1 GLU 7 HG2 -0.01 -0.07 0.01 -0.04 2.34 2.23 3jywH1 GLU 7 HG3 -0.01 -0.03 -0.10 -0.04 2.34 2.16 3jywH1 GLN 8 H -0.04 0.38 0.27 -0.55 8.47 8.53 3jywH1 GLN 8 HA -0.01 0.16 0.89 -0.75 4.36 4.64 3jywH1 GLN 8 HB2 -0.06 -0.02 0.02 -0.04 2.15 2.04 3jywH1 GLN 8 HB3 -0.03 -0.01 0.14 -0.04 2.02 2.09 3jywH1 GLN 8 HG2 -0.03 0.08 -0.10 -0.04 2.40 2.32 3jywH1 GLN 8 HG3 -0.05 -0.03 -0.35 -0.04 2.39 1.93 3jywH1 GLN 8 HE21 -0.05 -0.07 -0.06 -0.04 6.97 6.75 3jywH1 GLN 8 HE22 -0.06 0.01 -0.21 -0.04 7.69 7.39 3jywH1 GLN 9 H 0.00 0.21 0.22 -0.55 8.47 8.36 3jywH1 GLN 9 HA 0.04 0.27 1.01 -0.75 4.36 4.93 3jywH1 GLN 9 HB2 0.02 -0.05 0.03 -0.04 2.15 2.11 3jywH1 GLN 9 HB3 0.03 0.01 -0.04 -0.04 2.02 1.98 3jywH1 GLN 9 HG2 0.02 0.12 -0.23 -0.04 2.40 2.28 3jywH1 GLN 9 HG3 0.01 -0.05 -0.18 -0.04 2.39 2.13 3jywH1 GLN 9 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 3jywH1 GLN 9 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 3jywH1 ILE 10 H 0.07 0.60 0.29 -0.55 8.25 8.66 3jywH1 ILE 10 HA 0.04 0.08 0.88 -0.75 4.18 4.42 3jywH1 ILE 10 HB 0.13 0.03 0.17 -0.04 1.89 2.19 3jywH1 ILE 10 HG12 0.08 0.11 0.07 -0.04 1.49 1.70 3jywH1 ILE 10 HG13 0.04 0.07 -0.23 -0.04 1.21 1.04 3jywH1 ILE 10 HG23 0.06 0.04 0.01 -0.04 0.93 1.00 3jywH1 ILE 10 HD13 0.12 -0.02 -0.10 -0.04 0.88 0.84 3jywH1 GLU 11 H 0.03 0.07 0.10 -0.55 8.60 8.25 3jywH1 GLU 11 HA 0.02 0.15 0.52 -0.75 4.29 4.22 3jywH1 GLU 11 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 3jywH1 GLU 11 HB3 0.02 -0.02 0.01 -0.04 1.99 1.95 3jywH1 GLU 11 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.29 3jywH1 GLU 11 HG3 0.02 -0.04 -0.03 -0.04 2.34 2.25 3jywH1 VAL 12 H 0.01 0.23 0.14 -0.55 8.24 8.07 3jywH1 VAL 12 HA 0.01 0.10 0.57 -0.75 4.13 4.06 3jywH1 VAL 12 HB 0.01 0.07 -0.03 -0.04 2.12 2.13 3jywH1 VAL 12 HG13 0.00 0.00 0.11 -0.04 0.97 1.05 3jywH1 VAL 12 HG23 0.00 0.01 -0.07 -0.04 0.95 0.86 3jywH1 PRO 13 HA 0.00 0.11 0.60 -0.51 4.44 4.63 3jywH1 PRO 13 HB2 0.00 -0.07 0.10 -0.04 2.28 2.27 3jywH1 PRO 13 HB3 0.00 0.03 0.08 -0.04 2.02 2.10 3jywH1 PRO 13 HG2 0.00 0.03 -0.07 -0.04 2.03 1.95 3jywH1 PRO 13 HG3 0.00 0.06 0.01 -0.04 2.03 2.06 3jywH1 PRO 13 HD2 0.01 0.13 0.16 -0.04 3.68 3.94 3jywH1 PRO 13 HD3 0.01 0.11 0.04 -0.04 3.65 3.77 3jywH1 GLU 14 H 0.00 0.08 0.16 -0.55 8.60 8.29 3jywH1 GLU 14 HA 0.00 0.09 0.35 -0.75 4.29 3.98 3jywH1 GLU 14 HB2 0.00 -0.01 0.17 -0.04 2.09 2.21 3jywH1 GLU 14 HB3 -0.00 -0.07 0.18 -0.04 1.99 2.06 3jywH1 GLU 14 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.29 3jywH1 GLU 14 HG3 -0.00 0.05 -0.21 -0.04 2.34 2.14 3jywH1 GLY 15 H 0.00 0.04 -0.07 -0.55 8.43 7.86 3jywH1 GLY 15 HA2 0.00 0.15 0.44 -0.51 4.01 4.08 3jywH1 GLY 15 HA3 0.00 -0.02 0.33 -0.51 4.01 3.80 3jywH1 VAL 16 H 0.00 0.51 -0.51 -0.55 8.24 7.69 3jywH1 VAL 16 HA 0.00 0.31 0.83 -0.75 4.13 4.53 3jywH1 VAL 16 HB 0.01 -0.00 -0.00 -0.04 2.12 2.08 3jywH1 VAL 16 HG13 0.01 0.02 -0.05 -0.04 0.97 0.91 3jywH1 VAL 16 HG23 0.01 -0.02 -0.15 -0.04 0.95 0.74 3jywH1 THR 17 H 0.00 0.24 0.19 -0.55 8.28 8.16 3jywH1 THR 17 HA -0.00 0.22 0.91 -0.75 4.39 4.76 3jywH1 THR 17 HB -0.00 -0.08 0.08 -0.04 4.32 4.28 3jywH1 THR 17 HG23 -0.01 0.02 -0.14 -0.04 1.22 1.05 3jywH1 VAL 18 H -0.01 0.22 0.14 -0.55 8.24 8.04 3jywH1 VAL 18 HA -0.02 0.19 1.00 -0.75 4.13 4.55 3jywH1 VAL 18 HB -0.05 -0.04 0.08 -0.04 2.12 2.07 3jywH1 VAL 18 HG13 0.00 -0.01 0.03 -0.04 0.97 0.96 3jywH1 VAL 18 HG23 -0.02 0.01 0.04 -0.04 0.95 0.94 3jywH1 SER 19 H -0.05 0.50 0.17 -0.55 8.46 8.54 3jywH1 SER 19 HA -0.06 0.09 0.57 -0.75 4.49 4.33 3jywH1 SER 19 HB2 -0.03 -0.00 -0.03 -0.04 3.95 3.85 3jywH1 SER 19 HB3 -0.03 0.10 -0.06 -0.04 3.93 3.91 3jywH1 ILE 20 H -0.13 0.16 0.11 -0.55 8.25 7.83 3jywH1 ILE 20 HA -0.10 0.25 0.90 -0.75 4.18 4.47 3jywH1 ILE 20 HB -0.34 -0.06 0.00 -0.04 1.89 1.45 3jywH1 ILE 20 HG12 -0.14 0.04 -0.22 -0.04 1.49 1.13 3jywH1 ILE 20 HG13 -0.11 0.08 -0.32 -0.04 1.21 0.82 3jywH1 ILE 20 HG23 -0.36 0.03 0.03 -0.04 0.93 0.58 3jywH1 ILE 20 HD13 -0.35 0.02 -0.12 -0.04 0.88 0.38 3jywH1 LYS 21 H -0.05 0.47 -0.16 -0.55 8.42 8.12 3jywH1 LYS 21 HA -0.03 0.04 0.73 -0.75 4.32 4.30 3jywH1 LYS 21 HB2 -0.02 -0.06 0.04 -0.04 1.87 1.79 3jywH1 LYS 21 HB3 -0.03 0.05 -0.17 -0.04 1.79 1.59 3jywH1 LYS 21 HG2 -0.04 0.07 -0.31 -0.04 1.46 1.14 3jywH1 LYS 21 HG3 -0.02 0.07 0.08 -0.04 1.46 1.54 3jywH1 LYS 21 HD2 -0.01 -0.07 -0.06 -0.04 1.69 1.51 3jywH1 LYS 21 HD3 -0.02 -0.02 -0.12 -0.04 1.68 1.48 3jywH1 LYS 21 HE2 -0.01 -0.06 -0.11 -0.04 2.99 2.77 3jywH1 LYS 21 HE3 -0.02 0.11 -0.10 -0.04 2.99 2.93 3jywH1 SER 22 H -0.02 0.15 0.11 -0.55 8.46 8.16 3jywH1 SER 22 HA 0.01 0.05 0.35 -0.75 4.49 4.14 3jywH1 SER 22 HB2 0.00 0.04 0.05 -0.04 3.95 4.00 3jywH1 SER 22 HB3 0.00 0.04 0.47 -0.04 3.93 4.41 3jywH1 ARG 23 H 0.01 0.13 0.16 -0.55 8.46 8.22 3jywH1 ARG 23 HA 0.04 0.31 0.65 -0.75 4.34 4.58 3jywH1 ARG 23 HB2 0.05 -0.14 -0.25 -0.04 1.90 1.52 3jywH1 ARG 23 HB3 0.03 0.05 0.03 -0.04 1.80 1.87 3jywH1 ARG 23 HG2 0.02 0.03 0.04 -0.04 1.67 1.71 3jywH1 ARG 23 HG3 0.02 -0.06 -0.15 -0.04 1.67 1.44 3jywH1 ARG 23 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.17 3jywH1 ARG 23 HD3 0.02 0.06 0.01 -0.04 3.22 3.26 3jywH1 ILE 24 H 0.00 0.14 -0.12 -0.55 8.25 7.72 3jywH1 ILE 24 HA 0.01 0.08 0.48 -0.75 4.18 3.99 3jywH1 ILE 24 HB -0.01 0.11 0.12 -0.04 1.89 2.07 3jywH1 ILE 24 HG12 0.00 -0.03 0.19 -0.04 1.49 1.62 3jywH1 ILE 24 HG13 -0.00 0.02 0.07 -0.04 1.21 1.26 3jywH1 ILE 24 HG23 -0.00 0.03 -0.01 -0.04 0.93 0.90 3jywH1 ILE 24 HD13 0.01 -0.03 -0.00 -0.04 0.88 0.81 3jywH1 VAL 25 H 0.00 0.39 0.35 -0.55 8.24 8.43 3jywH1 VAL 25 HA -0.06 0.15 0.85 -0.75 4.13 4.33 3jywH1 VAL 25 HB -0.02 0.05 -0.12 -0.04 2.12 1.98 3jywH1 VAL 25 HG13 0.03 -0.00 -0.16 -0.04 0.97 0.80 3jywH1 VAL 25 HG23 -0.04 -0.01 -0.13 -0.04 0.95 0.73 3jywH1 LYS 26 H -0.04 0.38 0.19 -0.55 8.42 8.39 3jywH1 LYS 26 HA -0.00 0.31 0.69 -0.75 4.32 4.56 3jywH1 LYS 26 HB2 -0.02 0.08 0.07 -0.04 1.87 1.96 3jywH1 LYS 26 HB3 -0.01 -0.01 -0.13 -0.04 1.79 1.60 3jywH1 LYS 26 HG2 -0.01 0.03 -0.11 -0.04 1.46 1.34 3jywH1 LYS 26 HG3 -0.01 -0.04 -0.08 -0.04 1.46 1.30 3jywH1 LYS 26 HD2 0.00 -0.03 -0.15 -0.04 1.69 1.48 3jywH1 LYS 26 HD3 0.00 0.12 -0.24 -0.04 1.68 1.53 3jywH1 LYS 26 HE2 0.00 -0.02 -0.09 -0.04 2.99 2.83 3jywH1 LYS 26 HE3 0.00 -0.01 -0.10 -0.04 2.99 2.84 3jywH1 VAL 27 H 0.01 0.35 0.26 -0.55 8.24 8.32 3jywH1 VAL 27 HA 0.00 0.21 0.84 -0.75 4.13 4.43 3jywH1 VAL 27 HB 0.03 -0.04 0.02 -0.04 2.12 2.08 3jywH1 VAL 27 HG13 0.02 0.02 -0.14 -0.04 0.97 0.83 3jywH1 VAL 27 HG23 0.02 -0.01 -0.11 -0.04 0.95 0.80 3jywH1 VAL 28 H 0.01 0.30 0.22 -0.55 8.24 8.22 3jywH1 VAL 28 HA 0.01 0.10 0.95 -0.75 4.13 4.44 3jywH1 VAL 28 HB 0.00 -0.18 0.22 -0.04 2.12 2.13 3jywH1 VAL 28 HG13 0.00 0.02 -0.10 -0.04 0.97 0.85 3jywH1 VAL 28 HG23 -0.00 0.01 -0.12 -0.04 0.95 0.80 3jywH1 GLY 29 H 0.01 0.47 0.35 -0.55 8.43 8.71 3jywH1 GLY 29 HA2 0.01 0.18 0.58 -0.51 4.01 4.27 3jywH1 GLY 29 HA3 0.01 0.03 0.31 -0.51 4.01 3.86 3jywH1 PRO 30 HA 0.01 0.05 0.38 -0.51 4.44 4.37 3jywH1 PRO 30 HB2 0.01 0.02 0.09 -0.04 2.28 2.36 3jywH1 PRO 30 HB3 0.00 -0.04 0.14 -0.04 2.02 2.08 3jywH1 PRO 30 HG2 0.01 0.21 0.18 -0.04 2.03 2.39 3jywH1 PRO 30 HG3 0.00 -0.03 0.14 -0.04 2.03 2.10 3jywH1 PRO 30 HD2 0.01 0.17 0.28 -0.04 3.68 4.10 3jywH1 PRO 30 HD3 0.01 0.13 0.24 -0.04 3.65 3.99 3jywH1 ARG 31 H 0.02 0.37 -0.08 -0.55 8.46 8.21 3jywH1 ARG 31 HA 0.02 0.10 0.74 -0.75 4.34 4.44 3jywH1 ARG 31 HB2 0.03 0.01 0.13 -0.04 1.90 2.03 3jywH1 ARG 31 HB3 0.03 -0.14 -0.07 -0.04 1.80 1.58 3jywH1 ARG 31 HG2 0.02 -0.08 -0.06 -0.04 1.67 1.50 3jywH1 ARG 31 HG3 0.02 0.06 -0.08 -0.04 1.67 1.63 3jywH1 ARG 31 HD2 0.02 0.22 -0.46 -0.04 3.22 2.96 3jywH1 ARG 31 HD3 0.03 0.05 -0.50 -0.04 3.22 2.75 3jywH1 GLY 32 H 0.02 0.32 0.14 -0.55 8.43 8.36 3jywH1 GLY 32 HA2 0.01 0.11 0.35 -0.51 4.01 3.97 3jywH1 GLY 32 HA3 0.02 -0.05 0.39 -0.51 4.01 3.85 3jywH1 THR 33 H 0.01 0.23 0.19 -0.55 8.28 8.16 3jywH1 THR 33 HA 0.01 0.31 1.10 -0.75 4.39 5.06 3jywH1 THR 33 HB 0.01 0.07 0.08 -0.04 4.32 4.43 3jywH1 THR 33 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.12 3jywH1 LEU 34 H 0.02 0.44 0.28 -0.55 8.37 8.56 3jywH1 LEU 34 HA 0.01 0.09 0.77 -0.75 4.35 4.47 3jywH1 LEU 34 HB2 0.03 0.08 -0.17 -0.04 1.64 1.53 3jywH1 LEU 34 HB3 0.03 0.01 0.05 -0.04 1.64 1.69 3jywH1 LEU 34 HG 0.03 -0.16 -0.06 -0.04 1.64 1.40 3jywH1 LEU 34 HD13 0.02 -0.01 -0.31 -0.04 0.93 0.59 3jywH1 LEU 34 HD23 0.01 -0.05 0.05 -0.04 0.89 0.87 3jywH1 THR 35 H 0.01 0.15 0.23 -0.55 8.28 8.13 3jywH1 THR 35 HA 0.01 0.44 1.02 -0.75 4.39 5.10 3jywH1 THR 35 HB 0.01 -0.10 0.14 -0.04 4.32 4.32 3jywH1 THR 35 HG23 0.00 0.02 -0.02 -0.04 1.22 1.19 3jywH1 LYS 36 H 0.01 0.28 0.15 -0.55 8.42 8.32 3jywH1 LYS 36 HA 0.01 0.11 0.25 -0.75 4.32 3.94 3jywH1 LYS 36 HB2 0.01 -0.07 0.25 -0.04 1.87 2.02 3jywH1 LYS 36 HB3 0.01 -0.04 0.16 -0.04 1.79 1.88 3jywH1 LYS 36 HG2 0.03 -0.06 -0.10 -0.04 1.46 1.28 3jywH1 LYS 36 HG3 0.04 0.09 -0.20 -0.04 1.46 1.35 3jywH1 LYS 36 HD2 0.04 -0.02 -0.05 -0.04 1.69 1.62 3jywH1 LYS 36 HD3 0.02 0.15 0.08 -0.04 1.68 1.89 3jywH1 LYS 36 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 3jywH1 LYS 36 HE3 0.00 -0.04 0.03 -0.04 2.99 2.94 3jywH1 ASN 37 H 0.02 0.13 0.18 -0.55 8.53 8.32 3jywH1 ASN 37 HA 0.03 0.26 0.75 -0.75 4.76 5.05 3jywH1 ASN 37 HB2 0.02 -0.03 0.04 -0.04 2.88 2.87 3jywH1 ASN 37 HB3 0.03 -0.02 0.01 -0.04 2.79 2.77 3jywH1 ASN 37 HD21 0.01 0.04 -0.08 -0.04 7.03 6.96 3jywH1 ASN 37 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.64 3jywH1 LEU 38 H 0.06 0.33 0.05 -0.55 8.37 8.26 3jywH1 LEU 38 HA 0.07 0.02 0.48 -0.75 4.35 4.16 3jywH1 LEU 38 HB2 0.20 0.08 0.08 -0.04 1.64 1.96 3jywH1 LEU 38 HB3 0.20 -0.04 0.04 -0.04 1.64 1.80 3jywH1 LEU 38 HG 0.09 0.04 -0.41 -0.04 1.64 1.32 3jywH1 LEU 38 HD13 0.25 0.00 -0.07 -0.04 0.93 1.07 3jywH1 LEU 38 HD23 0.05 -0.03 0.05 -0.04 0.89 0.92 3jywH1 LYS 39 H 0.06 0.18 0.01 -0.55 8.42 8.12 3jywH1 LYS 39 HA 0.09 0.06 0.19 -0.75 4.32 3.90 3jywH1 LYS 39 HB2 0.08 0.12 0.27 -0.04 1.87 2.30 3jywH1 LYS 39 HB3 0.05 -0.14 0.06 -0.04 1.79 1.72 3jywH1 LYS 39 HG2 0.04 0.02 -0.27 -0.04 1.46 1.21 3jywH1 LYS 39 HG3 0.06 0.17 -0.01 -0.04 1.46 1.65 3jywH1 LYS 39 HD2 0.06 -0.00 0.05 -0.04 1.69 1.75 3jywH1 LYS 39 HD3 0.04 -0.15 -0.02 -0.04 1.68 1.51 3jywH1 LYS 39 HE2 0.03 -0.06 -0.02 -0.04 2.99 2.90 3jywH1 LYS 39 HE3 0.02 -0.11 -0.04 -0.04 2.99 2.82 3jywH1 HIS 40 H 0.12 0.16 0.02 -0.55 8.41 8.17 3jywH1 HIS 40 HA 0.00 0.11 0.61 -0.75 4.63 4.60 3jywH1 HIS 40 HB2 -0.04 -0.03 0.06 -0.04 3.26 3.21 3jywH1 HIS 40 HB3 -0.07 0.10 0.07 -0.04 3.20 3.26 3jywH1 HIS 40 HD2 -0.01 0.04 0.06 -0.04 6.97 7.02 3jywH1 HIS 40 HE1 0.12 -0.04 0.01 -0.04 7.75 7.79 3jywH1 ILE 41 H -1.61 0.09 0.12 -0.55 8.25 6.31 3jywH1 ILE 41 HA -0.14 0.08 0.45 -0.75 4.18 3.82 3jywH1 ILE 41 HB -0.63 -0.03 0.16 -0.04 1.89 1.35 3jywH1 ILE 41 HG12 -0.14 0.02 0.03 -0.04 1.49 1.35 3jywH1 ILE 41 HG13 -0.14 0.05 0.03 -0.04 1.21 1.11 3jywH1 ILE 41 HG23 -0.01 -0.00 -0.10 -0.04 0.93 0.78 3jywH1 ILE 41 HD13 -0.30 -0.01 0.00 -0.04 0.88 0.53 3jywH1 ASP 42 H 0.00 0.16 0.13 -0.55 8.40 8.15 3jywH1 ASP 42 HA 0.06 0.03 0.40 -0.75 4.63 4.36 3jywH1 ASP 42 HB2 0.09 -0.04 -0.02 -0.04 2.71 2.70 3jywH1 ASP 42 HB3 0.20 0.04 0.17 -0.04 2.70 3.06 3jywH1 VAL 43 H 0.12 0.49 0.02 -0.55 8.24 8.32 3jywH1 VAL 43 HA 0.05 0.08 0.36 -0.75 4.13 3.87 3jywH1 VAL 43 HB 0.02 0.02 0.03 -0.04 2.12 2.15 3jywH1 VAL 43 HG13 0.06 0.02 -0.17 -0.04 0.97 0.83 3jywH1 VAL 43 HG23 -0.03 0.02 -0.25 -0.04 0.95 0.65 3jywH1 THR 44 H 0.04 0.52 0.29 -0.55 8.28 8.58 3jywH1 THR 44 HA 0.08 0.09 0.97 -0.75 4.39 4.78 3jywH1 THR 44 HB 0.06 0.09 0.09 -0.04 4.32 4.52 3jywH1 THR 44 HG23 0.05 0.01 0.10 -0.04 1.22 1.34 3jywH1 PHE 45 H 0.19 0.23 0.13 -0.55 8.34 8.34 3jywH1 PHE 45 HA -0.00 0.23 0.80 -0.75 4.62 4.90 3jywH1 PHE 45 HB2 0.00 -0.05 -0.04 -0.04 3.15 3.02 3jywH1 PHE 45 HB3 0.00 0.11 0.04 -0.04 3.06 3.17 3jywH1 PHE 45 HD2 -0.00 0.12 -0.21 -0.04 7.28 7.15 3jywH1 PHE 45 HE2 0.00 0.01 -0.23 -0.04 7.38 7.12 3jywH1 PHE 45 HZ 0.00 -0.01 -0.06 -0.04 7.32 7.21 3jywH1 THR 46 H 0.08 0.03 -0.12 -0.55 8.28 7.72 3jywH1 THR 46 HA -0.07 0.14 0.59 -0.75 4.39 4.29 3jywH1 THR 46 HB 0.02 -0.00 0.22 -0.04 4.32 4.51 3jywH1 THR 46 HG23 -0.02 0.02 0.01 -0.04 1.22 1.19 3jywH1 LYS 47 H -0.01 0.47 -0.31 -0.55 8.42 8.01 3jywH1 LYS 47 HA 0.01 0.09 0.61 -0.75 4.32 4.28 3jywH1 LYS 47 HB2 0.05 0.01 -0.20 -0.04 1.87 1.68 3jywH1 LYS 47 HB3 0.07 0.22 0.11 -0.04 1.79 2.16 3jywH1 LYS 47 HG2 0.03 -0.04 -0.12 -0.04 1.46 1.30 3jywH1 LYS 47 HG3 0.02 -0.01 -0.04 -0.04 1.46 1.40 3jywH1 LYS 47 HD2 0.03 -0.04 -0.06 -0.04 1.69 1.57 3jywH1 LYS 47 HD3 0.03 -0.01 -0.06 -0.04 1.68 1.61 3jywH1 LYS 47 HE2 0.04 0.12 -0.16 -0.04 2.99 2.95 3jywH1 LYS 47 HE3 0.03 -0.03 -0.08 -0.04 2.99 2.87 3jywH1 VAL 48 H -0.01 0.19 0.01 -0.55 8.24 7.87 3jywH1 VAL 48 HA -0.02 0.16 0.73 -0.75 4.13 4.24 3jywH1 VAL 48 HB -0.02 -0.03 0.17 -0.04 2.12 2.20 3jywH1 VAL 48 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.75 3jywH1 VAL 48 HG23 -0.07 -0.01 0.01 -0.04 0.95 0.84 3jywH1 ASN 49 H 0.01 0.82 0.12 -0.55 8.53 8.93 3jywH1 ASN 49 HA 0.01 0.09 0.71 -0.75 4.76 4.81 3jywH1 ASN 49 HB2 0.02 0.01 -0.03 -0.04 2.88 2.84 3jywH1 ASN 49 HB3 0.02 0.06 0.22 -0.04 2.79 3.04 3jywH1 ASN 49 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 3jywH1 ASN 49 HD22 0.01 -0.02 0.08 -0.04 7.74 7.77 3jywH1 ASN 50 H -0.00 0.27 -0.29 -0.55 8.53 7.97 3jywH1 ASN 50 HA -0.00 0.05 0.30 -0.75 4.76 4.35 3jywH1 ASN 50 HB2 0.00 -0.01 -0.09 -0.04 2.88 2.74 3jywH1 ASN 50 HB3 0.00 -0.06 0.25 -0.04 2.79 2.95 3jywH1 ASN 50 HD21 0.00 0.02 0.00 -0.04 7.03 7.01 3jywH1 ASN 50 HD22 0.00 -0.06 0.07 -0.04 7.74 7.71 3jywH1 GLN 51 H 0.00 0.13 0.29 -0.55 8.47 8.34 3jywH1 GLN 51 HA 0.00 0.16 0.62 -0.75 4.36 4.39 3jywH1 GLN 51 HB2 0.01 -0.03 0.16 -0.04 2.15 2.25 3jywH1 GLN 51 HB3 0.01 -0.06 0.13 -0.04 2.02 2.06 3jywH1 GLN 51 HG2 0.00 -0.05 0.11 -0.04 2.40 2.42 3jywH1 GLN 51 HG3 0.00 -0.01 0.08 -0.04 2.39 2.42 3jywH1 GLN 51 HE21 0.00 0.06 -0.00 -0.04 6.97 6.99 3jywH1 GLN 51 HE22 0.00 0.10 0.13 -0.04 7.69 7.89 3jywH1 LEU 52 H 0.01 0.23 0.06 -0.55 8.37 8.13 3jywH1 LEU 52 HA 0.03 0.22 0.39 -0.75 4.35 4.23 3jywH1 LEU 52 HB2 0.02 0.03 0.16 -0.04 1.64 1.81 3jywH1 LEU 52 HB3 0.03 0.02 -0.09 -0.04 1.64 1.56 3jywH1 LEU 52 HG 0.02 -0.01 -0.01 -0.04 1.64 1.60 3jywH1 LEU 52 HD13 0.02 -0.03 -0.18 -0.04 0.93 0.70 3jywH1 LEU 52 HD23 0.01 -0.03 0.09 -0.04 0.89 0.93 3jywH1 ILE 53 H 0.04 0.49 0.38 -0.55 8.25 8.62 3jywH1 ILE 53 HA 0.01 0.11 0.91 -0.75 4.18 4.46 3jywH1 ILE 53 HB -0.16 0.02 0.04 -0.04 1.89 1.75 3jywH1 ILE 53 HG12 0.05 0.18 0.16 -0.04 1.49 1.83 3jywH1 ILE 53 HG13 0.21 -0.09 0.09 -0.04 1.21 1.38 3jywH1 ILE 53 HG23 -0.08 -0.00 -0.05 -0.04 0.93 0.75 3jywH1 ILE 53 HD13 -0.06 -0.03 -0.01 -0.04 0.88 0.75 3jywH1 LYS 54 H 0.12 0.55 0.26 -0.55 8.42 8.80 3jywH1 LYS 54 HA 0.14 0.16 1.12 -0.75 4.32 4.99 3jywH1 LYS 54 HB2 0.07 -0.01 0.09 -0.04 1.87 1.98 3jywH1 LYS 54 HB3 0.05 0.10 -0.00 -0.04 1.79 1.90 3jywH1 LYS 54 HG2 0.05 0.00 -0.02 -0.04 1.46 1.45 3jywH1 LYS 54 HG3 0.05 -0.00 -0.31 -0.04 1.46 1.16 3jywH1 LYS 54 HD2 0.02 -0.07 -0.07 -0.04 1.69 1.53 3jywH1 LYS 54 HD3 0.03 -0.02 -0.06 -0.04 1.68 1.58 3jywH1 LYS 54 HE2 0.02 0.02 -0.08 -0.04 2.99 2.91 3jywH1 LYS 54 HE3 0.02 0.09 -0.16 -0.04 2.99 2.89 3jywH1 VAL 55 H 0.02 0.14 0.18 -0.55 8.24 8.03 3jywH1 VAL 55 HA 0.09 0.13 0.76 -0.75 4.13 4.36 3jywH1 VAL 55 HB -0.82 -0.02 -0.01 -0.04 2.12 1.22 3jywH1 VAL 55 HG13 -0.18 0.02 0.02 -0.04 0.97 0.79 3jywH1 VAL 55 HG23 -0.21 0.01 -0.09 -0.04 0.95 0.62 3jywH1 ALA 56 H -0.00 0.36 0.18 -0.55 8.40 8.39 3jywH1 ALA 56 HA -0.05 0.20 0.72 -0.75 4.34 4.45 3jywH1 ALA 56 HB3 -0.05 0.01 -0.04 -0.04 1.41 1.30 3jywH1 VAL 57 H -0.09 0.77 0.29 -0.55 8.24 8.66 3jywH1 VAL 57 HA -0.15 0.01 0.61 -0.75 4.13 3.85 3jywH1 VAL 57 HB 0.02 -0.05 -0.12 -0.04 2.12 1.93 3jywH1 VAL 57 HG13 0.08 0.09 -0.13 -0.04 0.97 0.97 3jywH1 VAL 57 HG23 0.26 -0.10 0.13 -0.04 0.95 1.20 3jywH1 HIS 58 H 0.05 -0.03 0.17 -0.55 8.41 8.06 3jywH1 HIS 58 HA 0.03 0.20 0.73 -0.75 4.63 4.83 3jywH1 HIS 58 HB2 0.01 -0.06 0.07 -0.04 3.26 3.24 3jywH1 HIS 58 HB3 0.01 0.02 0.03 -0.04 3.20 3.21 3jywH1 HIS 58 HD2 0.02 0.03 -0.05 -0.04 6.97 6.92 3jywH1 HIS 58 HE1 0.03 0.03 -0.05 -0.04 7.75 7.71 3jywH1 ASN 59 H 0.12 -0.12 0.12 -0.55 8.53 8.11 3jywH1 ASN 59 HA -0.01 0.08 0.41 -0.75 4.76 4.47 3jywH1 ASN 59 HB2 -0.09 -0.03 0.09 -0.04 2.88 2.82 3jywH1 ASN 59 HB3 -0.37 -0.02 0.07 -0.04 2.79 2.44 3jywH1 ASN 59 HD21 -0.12 0.01 0.06 -0.04 7.03 6.95 3jywH1 ASN 59 HD22 -0.08 0.02 0.09 -0.04 7.74 7.72 3jywH1 GLY 60 H -0.07 0.15 0.15 -0.55 8.43 8.12 3jywH1 GLY 60 HA2 0.18 0.19 0.52 -0.51 4.01 4.38 3jywH1 GLY 60 HA3 0.05 0.04 0.33 -0.51 4.01 3.92 3jywH1 GLY 61 H 0.05 0.20 0.13 -0.55 8.43 8.26 3jywH1 GLY 61 HA2 0.03 0.08 0.37 -0.51 4.01 3.98 3jywH1 GLY 61 HA3 0.05 0.18 0.80 -0.51 4.01 4.53 3jywH1 ARG 62 H 0.03 0.19 0.15 -0.55 8.46 8.29 3jywH1 ARG 62 HA 0.02 0.14 0.33 -0.75 4.34 4.07 3jywH1 ARG 62 HB2 0.02 -0.08 0.24 -0.04 1.90 2.03 3jywH1 ARG 62 HB3 0.01 0.09 0.08 -0.04 1.80 1.94 3jywH1 ARG 62 HG2 0.02 -0.08 0.13 -0.04 1.67 1.70 3jywH1 ARG 62 HG3 0.01 0.07 0.09 -0.04 1.67 1.79 3jywH1 ARG 62 HD2 0.01 -0.00 0.02 -0.04 3.22 3.21 3jywH1 ARG 62 HD3 0.01 0.04 0.03 -0.04 3.22 3.26 3jywH1 LYS 63 H 0.04 0.15 0.09 -0.55 8.42 8.14 3jywH1 LYS 63 HA -0.02 0.10 0.35 -0.75 4.32 4.01 3jywH1 LYS 63 HB2 0.07 0.01 0.01 -0.04 1.87 1.92 3jywH1 LYS 63 HB3 0.03 0.04 0.07 -0.04 1.79 1.89 3jywH1 LYS 63 HG2 0.03 -0.05 0.09 -0.04 1.46 1.48 3jywH1 LYS 63 HG3 0.03 0.06 0.04 -0.04 1.46 1.55 3jywH1 LYS 63 HD2 -0.00 0.01 0.04 -0.04 1.69 1.70 3jywH1 LYS 63 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 3jywH1 LYS 63 HE2 0.01 0.02 0.01 -0.04 2.99 3.00 3jywH1 LYS 63 HE3 0.00 0.03 0.00 -0.04 2.99 2.98 3jywH1 HIS 64 H 0.13 0.03 -0.81 -0.55 8.41 7.22 3jywH1 HIS 64 HA 0.07 0.08 0.39 -0.75 4.63 4.41 3jywH1 HIS 64 HB2 0.08 -0.05 -0.13 -0.04 3.26 3.12 3jywH1 HIS 64 HB3 0.04 0.06 -0.48 -0.04 3.20 2.77 3jywH1 HIS 64 HD2 0.04 0.13 -0.56 -0.04 6.97 6.53 3jywH1 HIS 64 HE1 0.08 0.16 -0.01 -0.04 7.75 7.94 3jywH1 VAL 65 H 0.04 0.48 -0.10 -0.55 8.24 8.11 3jywH1 VAL 65 HA -0.05 0.12 0.40 -0.75 4.13 3.85 3jywH1 VAL 65 HB -0.00 0.12 0.18 -0.04 2.12 2.38 3jywH1 VAL 65 HG13 -0.02 -0.01 -0.04 -0.04 0.97 0.86 3jywH1 VAL 65 HG23 0.05 0.01 0.06 -0.04 0.95 1.04 3jywH1 ALA 66 H -0.10 0.23 -0.41 -0.55 8.40 7.58 3jywH1 ALA 66 HA -0.09 0.04 0.37 -0.75 4.34 3.91 3jywH1 ALA 66 HB3 -0.12 0.06 0.07 -0.04 1.41 1.38 3jywH1 ALA 67 H -0.38 0.34 -0.25 -0.55 8.40 7.57 3jywH1 ALA 67 HA -0.18 0.01 0.43 -0.75 4.34 3.84 3jywH1 ALA 67 HB3 -0.45 0.02 0.09 -0.04 1.41 1.03 3jywH1 LEU 68 H -0.17 0.36 -0.71 -0.55 8.37 7.30 3jywH1 LEU 68 HA -0.15 0.11 0.65 -0.75 4.35 4.20 3jywH1 LEU 68 HB2 -0.12 0.03 0.00 -0.04 1.64 1.50 3jywH1 LEU 68 HB3 -0.09 0.10 0.09 -0.04 1.64 1.70 3jywH1 LEU 68 HG -0.04 0.15 -0.09 -0.04 1.64 1.61 3jywH1 LEU 68 HD13 -0.07 -0.03 -0.32 -0.04 0.93 0.46 3jywH1 LEU 68 HD23 -0.09 0.01 -0.12 -0.04 0.89 0.66 3jywH1 ARG 69 H -0.11 0.37 0.06 -0.55 8.46 8.23 3jywH1 ARG 69 HA -0.09 0.12 0.43 -0.75 4.34 4.04 3jywH1 ARG 69 HB2 -0.06 0.05 0.10 -0.04 1.90 1.95 3jywH1 ARG 69 HB3 -0.07 0.05 0.16 -0.04 1.80 1.91 3jywH1 ARG 69 HG2 -0.04 -0.08 -0.22 -0.04 1.67 1.28 3jywH1 ARG 69 HG3 -0.04 0.02 0.01 -0.04 1.67 1.61 3jywH1 ARG 69 HD2 -0.03 0.03 -0.01 -0.04 3.22 3.16 3jywH1 ARG 69 HD3 -0.04 -0.00 -0.02 -0.04 3.22 3.13 3jywH1 THR 70 H -0.10 0.47 0.06 -0.55 8.28 8.16 3jywH1 THR 70 HA -0.05 0.03 0.21 -0.75 4.39 3.82 3jywH1 THR 70 HB -0.05 -0.02 0.02 -0.04 4.32 4.23 3jywH1 THR 70 HG23 -0.06 0.05 0.06 -0.04 1.22 1.23 3jywH1 VAL 71 H -0.15 0.22 -0.45 -0.55 8.24 7.31 3jywH1 VAL 71 HA -0.05 0.04 0.40 -0.75 4.13 3.77 3jywH1 VAL 71 HB -0.22 0.04 -0.01 -0.04 2.12 1.89 3jywH1 VAL 71 HG13 -0.05 -0.02 -0.07 -0.04 0.97 0.78 3jywH1 VAL 71 HG23 -0.46 0.03 -0.18 -0.04 0.95 0.31 3jywH1 LYS 72 H -0.22 0.29 -0.41 -0.55 8.42 7.53 3jywH1 LYS 72 HA -0.17 0.08 0.51 -0.75 4.32 3.99 3jywH1 LYS 72 HB2 -0.16 -0.03 0.03 -0.04 1.87 1.67 3jywH1 LYS 72 HB3 -0.14 0.16 0.18 -0.04 1.79 1.95 3jywH1 LYS 72 HG2 -0.03 -0.05 -0.18 -0.04 1.46 1.16 3jywH1 LYS 72 HG3 -0.05 -0.03 -0.03 -0.04 1.46 1.31 3jywH1 LYS 72 HD2 -0.05 -0.05 0.04 -0.04 1.69 1.59 3jywH1 LYS 72 HD3 -0.04 0.08 -0.07 -0.04 1.68 1.61 3jywH1 LYS 72 HE2 -0.01 -0.03 -0.09 -0.04 2.99 2.82 3jywH1 LYS 72 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.91 3jywH1 SER 73 H -0.06 0.32 -0.13 -0.55 8.46 8.05 3jywH1 SER 73 HA 0.01 0.07 0.31 -0.75 4.49 4.13 3jywH1 SER 73 HB2 -0.01 0.05 0.14 -0.04 3.95 4.08 3jywH1 SER 73 HB3 0.01 -0.05 -0.00 -0.04 3.93 3.85 3jywH1 LEU 74 H 0.01 0.61 -0.03 -0.55 8.37 8.41 3jywH1 LEU 74 HA 0.04 -0.02 0.26 -0.75 4.35 3.88 3jywH1 LEU 74 HB2 0.04 0.15 0.08 -0.04 1.64 1.87 3jywH1 LEU 74 HB3 0.05 -0.03 -0.00 -0.04 1.64 1.62 3jywH1 LEU 74 HG 0.01 0.01 0.00 -0.04 1.64 1.62 3jywH1 LEU 74 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.85 3jywH1 LEU 74 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.85 3jywH1 VAL 75 H 0.10 0.33 -0.49 -0.55 8.24 7.63 3jywH1 VAL 75 HA 0.09 0.07 0.67 -0.75 4.13 4.21 3jywH1 VAL 75 HB 0.12 0.02 0.04 -0.04 2.12 2.25 3jywH1 VAL 75 HG13 0.21 0.01 -0.04 -0.04 0.97 1.11 3jywH1 VAL 75 HG23 0.23 0.04 0.02 -0.04 0.95 1.20 3jywH1 ASP 76 H 0.07 0.37 -0.10 -0.55 8.40 8.19 3jywH1 ASP 76 HA 0.05 0.10 0.59 -0.75 4.63 4.62 3jywH1 ASP 76 HB2 0.05 0.15 0.20 -0.04 2.71 3.07 3jywH1 ASP 76 HB3 0.04 -0.05 0.05 -0.04 2.70 2.71 3jywH1 ASN 77 H 0.08 0.34 -0.13 -0.55 8.53 8.27 3jywH1 ASN 77 HA 0.20 0.09 0.51 -0.75 4.76 4.81 3jywH1 ASN 77 HB2 0.07 0.01 0.05 -0.04 2.88 2.96 3jywH1 ASN 77 HB3 0.12 -0.07 0.02 -0.04 2.79 2.82 3jywH1 ASN 77 HD21 0.05 -0.02 -0.10 -0.04 7.03 6.92 3jywH1 ASN 77 HD22 0.04 -0.07 -0.22 -0.04 7.74 7.45 3jywH1 MET 78 H 0.08 0.42 -0.27 -0.55 8.47 8.15 3jywH1 MET 78 HA 0.09 -0.02 0.47 -0.75 4.52 4.31 3jywH1 MET 78 HB2 0.06 0.12 0.16 -0.04 2.15 2.45 3jywH1 MET 78 HB3 0.05 -0.01 -0.01 -0.04 2.03 2.01 3jywH1 MET 78 HG2 0.04 -0.15 -0.01 -0.04 2.63 2.47 3jywH1 MET 78 HG3 0.05 0.11 0.03 -0.04 2.56 2.71 3jywH1 MET 78 HE3 0.06 0.01 -0.20 -0.04 2.10 1.94 3jywH1 ILE 79 H 0.07 0.33 -0.35 -0.55 8.25 7.75 3jywH1 ILE 79 HA 0.04 0.09 0.47 -0.75 4.18 4.02 3jywH1 ILE 79 HB 0.03 0.05 0.10 -0.04 1.89 2.04 3jywH1 ILE 79 HG12 0.02 0.00 0.06 -0.04 1.49 1.53 3jywH1 ILE 79 HG13 0.02 0.01 0.02 -0.04 1.21 1.22 3jywH1 ILE 79 HG23 0.04 0.01 0.11 -0.04 0.93 1.05 3jywH1 ILE 79 HD13 0.01 -0.01 -0.16 -0.04 0.88 0.67 3jywH1 THR 80 H 0.07 0.34 -0.22 -0.55 8.28 7.92 3jywH1 THR 80 HA -0.03 0.04 0.44 -0.75 4.39 4.09 3jywH1 THR 80 HB -0.26 -0.04 0.02 -0.04 4.32 4.01 3jywH1 THR 80 HG23 -0.03 0.04 0.05 -0.04 1.22 1.23 3jywH1 GLY 81 H 0.18 0.32 -0.39 -0.55 8.43 8.00 3jywH1 GLY 81 HA2 0.28 -0.11 0.39 -0.51 4.01 4.06 3jywH1 GLY 81 HA3 0.21 0.04 0.13 -0.51 4.01 3.87 3jywH1 VAL 82 H 0.07 0.44 -0.07 -0.55 8.24 8.12 3jywH1 VAL 82 HA 0.05 0.07 0.41 -0.75 4.13 3.91 3jywH1 VAL 82 HB 0.03 -0.05 0.11 -0.04 2.12 2.16 3jywH1 VAL 82 HG13 0.04 -0.00 -0.02 -0.04 0.97 0.95 3jywH1 VAL 82 HG23 0.03 0.02 -0.21 -0.04 0.95 0.74 3jywH1 THR 83 H 0.02 0.18 -0.45 -0.55 8.28 7.49 3jywH1 THR 83 HA 0.01 0.07 0.77 -0.75 4.39 4.48 3jywH1 THR 83 HB -0.01 -0.02 0.16 -0.04 4.32 4.41 3jywH1 THR 83 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.08 3jywH1 LYS 84 H -0.02 0.24 0.08 -0.55 8.42 8.16 3jywH1 LYS 84 HA -0.03 0.06 0.52 -0.75 4.32 4.12 3jywH1 LYS 84 HB2 -0.12 0.03 0.19 -0.04 1.87 1.92 3jywH1 LYS 84 HB3 -0.09 0.02 0.03 -0.04 1.79 1.72 3jywH1 LYS 84 HG2 -0.07 -0.04 0.02 -0.04 1.46 1.33 3jywH1 LYS 84 HG3 -0.04 -0.01 -0.03 -0.04 1.46 1.34 3jywH1 LYS 84 HD2 -0.04 0.00 0.13 -0.04 1.69 1.74 3jywH1 LYS 84 HD3 -0.10 -0.04 0.10 -0.04 1.68 1.60 3jywH1 LYS 84 HE2 -0.05 -0.01 -0.00 -0.04 2.99 2.88 3jywH1 LYS 84 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 3jywH1 GLY 85 H -0.04 0.35 0.18 -0.55 8.43 8.37 3jywH1 GLY 85 HA2 0.10 0.11 0.53 -0.51 4.01 4.23 3jywH1 GLY 85 HA3 0.03 0.16 0.80 -0.51 4.01 4.49 3jywH1 TYR 86 H 0.32 0.08 0.16 -0.55 8.29 8.30 3jywH1 TYR 86 HA -0.12 0.11 0.50 -0.75 4.56 4.30 3jywH1 TYR 86 HB2 0.06 -0.06 0.03 -0.04 3.06 3.05 3jywH1 TYR 86 HB3 -0.63 -0.03 -0.02 -0.04 2.98 2.26 3jywH1 TYR 86 HD2 -0.10 0.05 0.00 -0.04 7.15 7.06 3jywH1 TYR 86 HE2 0.03 0.07 -0.03 -0.04 6.85 6.88 3jywH1 LYS 87 H -0.18 0.15 0.05 -0.55 8.42 7.88 3jywH1 LYS 87 HA 0.00 0.43 0.78 -0.75 4.32 4.77 3jywH1 LYS 87 HB2 -0.05 -0.08 0.07 -0.04 1.87 1.77 3jywH1 LYS 87 HB3 -0.01 -0.02 -0.03 -0.04 1.79 1.69 3jywH1 LYS 87 HG2 0.02 0.25 0.12 -0.04 1.46 1.81 3jywH1 LYS 87 HG3 -0.01 0.04 -0.29 -0.04 1.46 1.16 3jywH1 LYS 87 HD2 -0.00 -0.05 -0.06 -0.04 1.69 1.54 3jywH1 LYS 87 HD3 0.02 -0.06 -0.06 -0.04 1.68 1.54 3jywH1 LYS 87 HE2 0.02 0.03 -0.05 -0.04 2.99 2.94 3jywH1 LYS 87 HE3 0.02 -0.05 -0.05 -0.04 2.99 2.87 3jywH1 TYR 88 H 0.13 0.15 0.04 -0.55 8.29 8.06 3jywH1 TYR 88 HA 0.07 0.41 0.74 -0.75 4.56 5.02 3jywH1 TYR 88 HB2 0.02 -0.09 0.01 -0.04 3.06 2.95 3jywH1 TYR 88 HB3 0.02 0.03 0.06 -0.04 2.98 3.05 3jywH1 TYR 88 HD2 0.03 0.08 -0.10 -0.04 7.15 7.12 3jywH1 TYR 88 HE2 -0.09 -0.02 -0.05 -0.04 6.85 6.65 3jywH1 LYS 89 H 0.18 0.37 0.28 -0.55 8.42 8.69 3jywH1 LYS 89 HA 0.09 0.22 0.78 -0.75 4.32 4.66 3jywH1 LYS 89 HB2 0.18 -0.03 0.22 -0.04 1.87 2.20 3jywH1 LYS 89 HB3 0.13 0.02 0.00 -0.04 1.79 1.89 3jywH1 LYS 89 HG2 0.09 0.03 -0.15 -0.04 1.46 1.38 3jywH1 LYS 89 HG3 0.08 0.07 -0.27 -0.04 1.46 1.30 3jywH1 LYS 89 HD2 0.21 -0.04 -0.05 -0.04 1.69 1.77 3jywH1 LYS 89 HD3 0.05 0.03 -0.05 -0.04 1.68 1.67 3jywH1 LYS 89 HE2 0.29 -0.07 -0.09 -0.04 2.99 3.09 3jywH1 LYS 89 HE3 0.01 -0.05 -0.06 -0.04 2.99 2.85 3jywH1 MET 90 H 0.04 0.63 0.41 -0.55 8.47 9.00 3jywH1 MET 90 HA -0.01 -0.01 0.87 -0.75 4.52 4.61 3jywH1 MET 90 HB2 -0.10 -0.02 -0.04 -0.04 2.15 1.95 3jywH1 MET 90 HB3 -0.10 0.18 0.06 -0.04 2.03 2.12 3jywH1 MET 90 HG2 0.00 -0.00 -0.07 -0.04 2.63 2.52 3jywH1 MET 90 HG3 -0.01 -0.08 -0.28 -0.04 2.56 2.15 3jywH1 MET 90 HE3 -0.12 0.00 -0.11 -0.04 2.10 1.83 3jywH1 ARG 91 H -0.06 0.58 0.22 -0.55 8.46 8.65 3jywH1 ARG 91 HA 0.04 0.06 0.75 -0.75 4.34 4.43 3jywH1 ARG 91 HB2 0.05 -0.01 -0.08 -0.04 1.90 1.82 3jywH1 ARG 91 HB3 0.09 0.16 -0.24 -0.04 1.80 1.76 3jywH1 ARG 91 HG2 0.08 -0.09 -0.12 -0.04 1.67 1.50 3jywH1 ARG 91 HG3 0.04 -0.01 -0.34 -0.04 1.67 1.31 3jywH1 ARG 91 HD2 0.05 -0.04 -0.06 -0.04 3.22 3.12 3jywH1 ARG 91 HD3 0.03 0.01 -0.11 -0.04 3.22 3.12 3jywH1 TYR 92 H 0.20 0.55 0.21 -0.55 8.29 8.69 3jywH1 TYR 92 HA 0.03 0.04 0.80 -0.75 4.56 4.68 3jywH1 TYR 92 HB2 0.16 0.06 0.18 -0.04 3.06 3.41 3jywH1 TYR 92 HB3 0.12 0.03 -0.04 -0.04 2.98 3.05 3jywH1 TYR 92 HD2 0.06 0.09 -0.01 -0.04 7.15 7.25 3jywH1 TYR 92 HE2 -0.46 -0.02 -0.08 -0.04 6.85 6.25 3jywH1 VAL 93 H 0.10 0.34 0.29 -0.55 8.24 8.42 3jywH1 VAL 93 HA 0.11 0.10 0.87 -0.75 4.13 4.46 3jywH1 VAL 93 HB 0.10 0.11 0.18 -0.04 2.12 2.47 3jywH1 VAL 93 HG13 0.08 0.00 0.11 -0.04 0.97 1.12 3jywH1 VAL 93 HG23 0.17 -0.00 -0.08 -0.04 0.95 0.99 3jywH1 TYR 94 H -0.15 0.33 0.25 -0.55 8.29 8.17 3jywH1 TYR 94 HA 0.02 -0.02 0.56 -0.75 4.56 4.36 3jywH1 TYR 94 HB2 0.05 -0.00 0.06 -0.04 3.06 3.13 3jywH1 TYR 94 HB3 0.05 0.02 0.03 -0.04 2.98 3.04 3jywH1 TYR 94 HD2 0.03 -0.07 -0.56 -0.04 7.15 6.51 3jywH1 TYR 94 HE2 -0.03 0.04 -0.11 -0.04 6.85 6.71 3jywH1 ALA 95 H 0.19 -0.00 -0.06 -0.55 8.40 7.98 3jywH1 ALA 95 HA -0.01 0.20 0.67 -0.75 4.34 4.45 3jywH1 ALA 95 HB3 0.13 -0.09 0.16 -0.04 1.41 1.57 3jywH1 HIS 96 H 0.21 -0.02 0.15 -0.55 8.41 8.20 3jywH1 HIS 96 HA -0.03 0.21 0.70 -0.75 4.63 4.75 3jywH1 HIS 96 HB2 -0.18 -0.03 0.07 -0.04 3.26 3.08 3jywH1 HIS 96 HB3 -0.63 -0.05 0.14 -0.04 3.20 2.62 3jywH1 HIS 96 HD2 -1.26 -0.00 -0.23 -0.04 6.97 5.42 3jywH1 HIS 96 HE1 -0.11 -0.01 -0.01 -0.04 7.75 7.58 3jywH1 PHE 97 H 0.29 -0.07 0.12 -0.55 8.34 8.12 3jywH1 PHE 97 HA 0.11 0.11 0.13 -0.75 4.62 4.22 3jywH1 PHE 97 HB2 0.05 0.04 0.08 -0.04 3.15 3.29 3jywH1 PHE 97 HB3 0.03 0.08 -0.06 -0.04 3.06 3.07 3jywH1 PHE 97 HD2 0.11 0.00 0.06 -0.04 7.28 7.41 3jywH1 PHE 97 HE2 0.05 -0.02 -0.01 -0.04 7.38 7.35 3jywH1 PHE 97 HZ -0.04 -0.01 -0.01 -0.04 7.32 7.22 3jywH1 PRO 98 HA -0.71 0.07 0.38 -0.51 4.44 3.67 3jywH1 PRO 98 HB2 -0.14 0.04 0.04 -0.04 2.28 2.18 3jywH1 PRO 98 HB3 -0.18 0.02 0.07 -0.04 2.02 1.89 3jywH1 PRO 98 HG2 0.00 0.02 0.12 -0.04 2.03 2.13 3jywH1 PRO 98 HG3 -0.01 0.01 0.08 -0.04 2.03 2.06 3jywH1 PRO 98 HD2 0.23 0.05 0.14 -0.04 3.68 4.06 3jywH1 PRO 98 HD3 0.00 0.15 0.17 -0.04 3.65 3.94 3jywH1 ILE 99 H -0.48 0.13 0.23 -0.55 8.25 7.58 3jywH1 ILE 99 HA -0.04 0.23 0.48 -0.75 4.18 4.09 3jywH1 ILE 99 HB 0.04 -0.02 0.14 -0.04 1.89 2.01 3jywH1 ILE 99 HG12 -0.07 -0.00 -0.18 -0.04 1.49 1.20 3jywH1 ILE 99 HG13 0.10 0.06 -0.15 -0.04 1.21 1.18 3jywH1 ILE 99 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 3jywH1 ILE 99 HD13 0.33 -0.04 -0.03 -0.04 0.88 1.09 3jywH1 ASN 100 H -0.05 0.58 0.33 -0.55 8.53 8.83 3jywH1 ASN 100 HA -0.08 0.14 0.89 -0.75 4.76 4.96 3jywH1 ASN 100 HB2 -0.04 0.12 -0.06 -0.04 2.88 2.86 3jywH1 ASN 100 HB3 -0.03 -0.06 0.03 -0.04 2.79 2.69 3jywH1 ASN 100 HD21 -0.00 -0.02 0.01 -0.04 7.03 6.97 3jywH1 ASN 100 HD22 -0.03 0.08 0.03 -0.04 7.74 7.78 3jywH1 VAL 101 H -0.05 0.29 0.20 -0.55 8.24 8.12 3jywH1 VAL 101 HA -0.14 0.29 0.94 -0.75 4.13 4.46 3jywH1 VAL 101 HB -0.27 -0.03 0.03 -0.04 2.12 1.82 3jywH1 VAL 101 HG13 -0.46 0.01 -0.12 -0.04 0.97 0.36 3jywH1 VAL 101 HG23 -1.03 0.01 -0.25 -0.04 0.95 -0.36 3jywH1 ASN 102 H -0.03 0.28 0.25 -0.55 8.53 8.49 3jywH1 ASN 102 HA 0.04 0.18 0.80 -0.75 4.76 5.03 3jywH1 ASN 102 HB2 0.02 -0.03 0.06 -0.04 2.88 2.89 3jywH1 ASN 102 HB3 -0.00 0.01 0.15 -0.04 2.79 2.91 3jywH1 ASN 102 HD21 0.02 0.02 -0.13 -0.04 7.03 6.89 3jywH1 ASN 102 HD22 0.03 -0.02 -0.14 -0.04 7.74 7.56 3jywH1 ILE 103 H 0.02 0.15 0.20 -0.55 8.25 8.07 3jywH1 ILE 103 HA -0.01 0.13 0.68 -0.75 4.18 4.23 3jywH1 ILE 103 HB 0.16 0.02 -0.03 -0.04 1.89 1.99 3jywH1 ILE 103 HG12 0.15 0.09 0.04 -0.04 1.49 1.72 3jywH1 ILE 103 HG13 0.05 -0.15 0.13 -0.04 1.21 1.20 3jywH1 ILE 103 HG23 0.05 0.02 -0.09 -0.04 0.93 0.88 3jywH1 ILE 103 HD13 0.04 -0.00 -0.02 -0.04 0.88 0.86 3jywH1 VAL 104 H -0.02 0.14 0.13 -0.55 8.24 7.95 3jywH1 VAL 104 HA -0.17 0.16 0.63 -0.75 4.13 4.00 3jywH1 VAL 104 HB -0.03 0.01 0.29 -0.04 2.12 2.36 3jywH1 VAL 104 HG13 -0.08 -0.03 0.04 -0.04 0.97 0.86 3jywH1 VAL 104 HG23 -0.04 0.02 -0.06 -0.04 0.95 0.82 3jywH1 GLU 105 H -0.09 0.47 0.08 -0.55 8.60 8.52 3jywH1 GLU 105 HA -0.04 0.10 0.51 -0.75 4.29 4.11 3jywH1 GLU 105 HB2 -0.01 0.11 -0.13 -0.04 2.09 2.02 3jywH1 GLU 105 HB3 -0.01 -0.05 -0.03 -0.04 1.99 1.85 3jywH1 GLU 105 HG2 -0.01 -0.04 -0.04 -0.04 2.34 2.21 3jywH1 GLU 105 HG3 -0.01 0.04 0.08 -0.04 2.34 2.41 3jywH1 LYS 106 H -0.04 0.20 0.04 -0.55 8.42 8.06 3jywH1 LYS 106 HA -0.02 0.04 0.36 -0.75 4.32 3.94 3jywH1 LYS 106 HB2 -0.02 0.02 0.32 -0.04 1.87 2.15 3jywH1 LYS 106 HB3 -0.01 0.01 0.03 -0.04 1.79 1.78 3jywH1 LYS 106 HG2 -0.01 0.01 -0.02 -0.04 1.46 1.40 3jywH1 LYS 106 HG3 -0.01 -0.08 -0.35 -0.04 1.46 0.97 3jywH1 LYS 106 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 3jywH1 LYS 106 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.61 3jywH1 LYS 106 HE2 -0.00 -0.02 0.04 -0.04 2.99 2.97 3jywH1 LYS 106 HE3 0.00 0.01 0.01 -0.04 2.99 2.96 3jywH1 ASP 107 H -0.06 0.42 0.28 -0.55 8.40 8.48 3jywH1 ASP 107 HA -0.01 0.08 0.39 -0.75 4.63 4.34 3jywH1 ASP 107 HB2 -0.05 0.01 0.14 -0.04 2.71 2.78 3jywH1 ASP 107 HB3 0.03 -0.00 0.02 -0.04 2.70 2.70 3jywH1 GLY 108 H -0.23 0.21 0.02 -0.55 8.43 7.89 3jywH1 GLY 108 HA2 -1.82 0.03 0.39 -0.51 4.01 2.10 3jywH1 GLY 108 HA3 -0.59 0.24 0.32 -0.51 4.01 3.47 3jywH1 ALA 109 H -0.81 0.27 0.05 -0.55 8.40 7.36 3jywH1 ALA 109 HA -0.11 0.12 0.68 -0.75 4.34 4.27 3jywH1 ALA 109 HB3 0.06 0.02 0.06 -0.04 1.41 1.52 3jywH1 LYS 110 H -0.10 0.24 -0.09 -0.55 8.42 7.91 3jywH1 LYS 110 HA -0.01 0.02 0.26 -0.75 4.32 3.84 3jywH1 LYS 110 HB2 0.07 0.15 0.31 -0.04 1.87 2.36 3jywH1 LYS 110 HB3 0.05 0.02 0.29 -0.04 1.79 2.11 3jywH1 LYS 110 HG2 0.01 0.02 0.04 -0.04 1.46 1.49 3jywH1 LYS 110 HG3 0.01 -0.05 -0.12 -0.04 1.46 1.25 3jywH1 LYS 110 HD2 0.02 -0.05 0.01 -0.04 1.69 1.63 3jywH1 LYS 110 HD3 0.03 -0.02 0.05 -0.04 1.68 1.69 3jywH1 LYS 110 HE2 0.01 0.10 0.07 -0.04 2.99 3.13 3jywH1 LYS 110 HE3 0.01 -0.11 0.09 -0.04 2.99 2.95 3jywH1 PHE 111 H -0.29 0.21 -0.19 -0.55 8.34 7.52 3jywH1 PHE 111 HA -0.01 0.02 0.38 -0.75 4.62 4.25 3jywH1 PHE 111 HB2 -0.01 0.24 0.09 -0.04 3.15 3.43 3jywH1 PHE 111 HB3 -0.01 0.08 0.01 -0.04 3.06 3.10 3jywH1 PHE 111 HD2 -0.01 0.17 -0.42 -0.04 7.28 6.99 3jywH1 PHE 111 HE2 -0.01 0.03 -0.11 -0.04 7.38 7.25 3jywH1 PHE 111 HZ -0.00 0.08 -0.08 -0.04 7.32 7.28 3jywH1 ILE 112 H 0.15 0.45 0.16 -0.55 8.25 8.46 3jywH1 ILE 112 HA 0.01 0.18 0.71 -0.75 4.18 4.32 3jywH1 ILE 112 HB 0.02 0.06 0.10 -0.04 1.89 2.03 3jywH1 ILE 112 HG12 0.04 0.02 -0.10 -0.04 1.49 1.41 3jywH1 ILE 112 HG13 0.03 0.02 -0.18 -0.04 1.21 1.04 3jywH1 ILE 112 HG23 -0.01 -0.04 -0.08 -0.04 0.93 0.77 3jywH1 ILE 112 HD13 0.00 -0.02 -0.11 -0.04 0.88 0.71 3jywH1 GLU 113 H 0.03 0.44 0.29 -0.55 8.60 8.81 3jywH1 GLU 113 HA 0.06 0.17 0.90 -0.75 4.29 4.67 3jywH1 GLU 113 HB2 0.05 0.03 -0.06 -0.04 2.09 2.07 3jywH1 GLU 113 HB3 0.19 0.04 -0.21 -0.04 1.99 1.96 3jywH1 GLU 113 HG2 0.06 0.03 0.06 -0.04 2.34 2.44 3jywH1 GLU 113 HG3 0.02 -0.03 -0.11 -0.04 2.34 2.19 3jywH1 VAL 114 H -0.00 0.51 0.25 -0.55 8.24 8.44 3jywH1 VAL 114 HA -0.03 0.26 0.85 -0.75 4.13 4.45 3jywH1 VAL 114 HB -0.04 0.01 0.14 -0.04 2.12 2.18 3jywH1 VAL 114 HG13 0.13 -0.02 -0.14 -0.04 0.97 0.90 3jywH1 VAL 114 HG23 0.08 0.00 -0.14 -0.04 0.95 0.86 3jywH1 ARG 115 H -0.01 0.70 0.26 -0.55 8.46 8.86 3jywH1 ARG 115 HA 0.02 0.05 0.80 -0.75 4.34 4.46 3jywH1 ARG 115 HB2 0.00 0.09 0.06 -0.04 1.90 2.02 3jywH1 ARG 115 HB3 0.00 -0.02 -0.03 -0.04 1.80 1.72 3jywH1 ARG 115 HG2 -0.01 0.04 -0.09 -0.04 1.67 1.57 3jywH1 ARG 115 HG3 -0.01 0.01 -0.14 -0.04 1.67 1.49 3jywH1 ARG 115 HD2 -0.00 -0.02 -0.11 -0.04 3.22 3.05 3jywH1 ARG 115 HD3 0.00 0.05 -0.08 -0.04 3.22 3.15 3jywH1 ASN 116 H 0.02 0.21 0.02 -0.55 8.53 8.24 3jywH1 ASN 116 HA -0.00 0.11 0.17 -0.75 4.76 4.28 3jywH1 ASN 116 HB2 0.00 0.01 -0.11 -0.04 2.88 2.74 3jywH1 ASN 116 HB3 0.00 0.15 0.14 -0.04 2.79 3.05 3jywH1 ASN 116 HD21 0.16 -0.10 -0.08 -0.04 7.03 6.97 3jywH1 ASN 116 HD22 0.04 0.18 -0.05 -0.04 7.74 7.86 3jywH1 PHE 117 H 0.17 0.07 -0.13 -0.55 8.34 7.89 3jywH1 PHE 117 HA 0.04 0.17 0.58 -0.75 4.62 4.65 3jywH1 PHE 117 HB2 0.00 0.07 -0.13 -0.04 3.15 3.05 3jywH1 PHE 117 HB3 -0.01 -0.07 0.03 -0.04 3.06 2.96 3jywH1 PHE 117 HD2 0.01 -0.04 -0.14 -0.04 7.28 7.07 3jywH1 PHE 117 HE2 -0.01 -0.08 -0.18 -0.04 7.38 7.06 3jywH1 PHE 117 HZ -0.02 0.03 -0.29 -0.04 7.32 7.00 3jywH1 LEU 118 H -0.40 0.19 0.03 -0.55 8.37 7.65 3jywH1 LEU 118 HA -0.12 -0.02 0.35 -0.75 4.35 3.81 3jywH1 LEU 118 HB2 -0.09 0.06 0.19 -0.04 1.64 1.77 3jywH1 LEU 118 HB3 -0.18 0.01 0.08 -0.04 1.64 1.51 3jywH1 LEU 118 HG -0.63 0.01 -0.16 -0.04 1.64 0.82 3jywH1 LEU 118 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 3jywH1 LEU 118 HD23 -0.20 0.01 -0.02 -0.04 0.89 0.64 3jywH1 GLY 119 H -0.13 0.18 0.17 -0.55 8.43 8.11 3jywH1 GLY 119 HA2 -0.56 0.21 0.61 -0.51 4.01 3.76 3jywH1 GLY 119 HA3 -0.38 -0.01 0.28 -0.51 4.01 3.39 3jywH1 ASP 120 H -0.05 0.35 -0.12 -0.55 8.40 8.03 3jywH1 ASP 120 HA -0.05 -0.04 0.30 -0.75 4.63 4.09 3jywH1 ASP 120 HB2 0.02 -0.27 0.11 -0.04 2.71 2.53 3jywH1 ASP 120 HB3 -0.00 0.12 -0.26 -0.04 2.70 2.52 3jywH1 LYS 121 H -0.05 0.07 0.26 -0.55 8.42 8.15 3jywH1 LYS 121 HA -0.03 0.21 0.83 -0.75 4.32 4.57 3jywH1 LYS 121 HB2 -0.03 -0.02 0.03 -0.04 1.87 1.81 3jywH1 LYS 121 HB3 -0.03 0.03 0.16 -0.04 1.79 1.91 3jywH1 LYS 121 HG2 -0.05 -0.06 0.12 -0.04 1.46 1.43 3jywH1 LYS 121 HG3 -0.04 -0.01 0.05 -0.04 1.46 1.43 3jywH1 LYS 121 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.60 3jywH1 LYS 121 HD3 -0.08 0.10 -0.19 -0.04 1.68 1.47 3jywH1 LYS 121 HE2 -0.09 -0.00 0.04 -0.04 2.99 2.90 3jywH1 LYS 121 HE3 -0.06 -0.05 0.02 -0.04 2.99 2.86 3jywH1 LYS 122 H -0.02 -0.15 0.12 -0.55 8.42 7.81 3jywH1 LYS 122 HA -0.02 0.14 0.44 -0.75 4.32 4.12 3jywH1 LYS 122 HB2 -0.02 -0.06 0.16 -0.04 1.87 1.91 3jywH1 LYS 122 HB3 -0.01 0.01 0.09 -0.04 1.79 1.84 3jywH1 LYS 122 HG2 -0.02 0.01 0.20 -0.04 1.46 1.60 3jywH1 LYS 122 HG3 -0.02 0.03 0.10 -0.04 1.46 1.52 3jywH1 LYS 122 HD2 -0.02 -0.04 0.06 -0.04 1.69 1.64 3jywH1 LYS 122 HD3 -0.02 0.04 0.05 -0.04 1.68 1.71 3jywH1 LYS 122 HE2 -0.03 0.06 0.07 -0.04 2.99 3.05 3jywH1 LYS 122 HE3 -0.02 -0.01 0.05 -0.04 2.99 2.97 3jywH1 ILE 123 H -0.02 0.32 0.18 -0.55 8.25 8.18 3jywH1 ILE 123 HA -0.01 0.08 0.60 -0.75 4.18 4.10 3jywH1 ILE 123 HB -0.01 0.14 -0.13 -0.04 1.89 1.85 3jywH1 ILE 123 HG12 -0.02 0.00 -0.28 -0.04 1.49 1.15 3jywH1 ILE 123 HG13 -0.01 0.10 -0.03 -0.04 1.21 1.23 3jywH1 ILE 123 HG23 -0.04 -0.02 -0.10 -0.04 0.93 0.73 3jywH1 ILE 123 HD13 -0.00 -0.01 -0.12 -0.04 0.88 0.70 3jywH1 ARG 124 H -0.03 0.53 0.25 -0.55 8.46 8.65 3jywH1 ARG 124 HA -0.06 0.10 0.90 -0.75 4.34 4.53 3jywH1 ARG 124 HB2 -0.14 -0.03 0.14 -0.04 1.90 1.84 3jywH1 ARG 124 HB3 -0.13 0.17 0.03 -0.04 1.80 1.82 3jywH1 ARG 124 HG2 -0.07 0.04 0.08 -0.04 1.67 1.68 3jywH1 ARG 124 HG3 -0.05 -0.17 -0.19 -0.04 1.67 1.23 3jywH1 ARG 124 HD2 -0.14 -0.10 0.02 -0.04 3.22 2.95 3jywH1 ARG 124 HD3 -0.22 0.29 0.17 -0.04 3.22 3.43 3jywH1 ASN 125 H -0.06 0.22 0.16 -0.55 8.53 8.31 3jywH1 ASN 125 HA -0.02 0.17 0.97 -0.75 4.76 5.13 3jywH1 ASN 125 HB2 -0.09 -0.04 0.02 -0.04 2.88 2.73 3jywH1 ASN 125 HB3 -0.11 0.07 -0.09 -0.04 2.79 2.62 3jywH1 ASN 125 HD21 0.00 -0.05 -0.10 -0.04 7.03 6.84 3jywH1 ASN 125 HD22 0.03 0.23 0.13 -0.04 7.74 8.09 3jywH1 VAL 126 H 0.02 0.44 0.25 -0.55 8.24 8.40 3jywH1 VAL 126 HA -0.02 0.12 0.75 -0.75 4.13 4.23 3jywH1 VAL 126 HB -0.03 -0.01 -0.18 -0.04 2.12 1.86 3jywH1 VAL 126 HG13 0.00 0.01 -0.26 -0.04 0.97 0.68 3jywH1 VAL 126 HG23 -0.02 0.04 0.07 -0.04 0.95 1.00 3jywH1 PRO 127 HA 0.13 0.17 0.84 -0.51 4.44 5.07 3jywH1 PRO 127 HB2 0.04 0.16 0.16 -0.04 2.28 2.60 3jywH1 PRO 127 HB3 0.05 0.04 0.20 -0.04 2.02 2.27 3jywH1 PRO 127 HG2 0.01 -0.03 -0.02 -0.04 2.03 1.94 3jywH1 PRO 127 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 3jywH1 PRO 127 HD2 -0.01 0.07 0.24 -0.04 3.68 3.94 3jywH1 PRO 127 HD3 -0.01 0.14 0.10 -0.04 3.65 3.84 3jywH1 VAL 128 H 0.06 0.44 0.06 -0.55 8.24 8.24 3jywH1 VAL 128 HA 0.02 0.14 0.70 -0.75 4.13 4.23 3jywH1 VAL 128 HB 0.01 -0.15 0.04 -0.04 2.12 1.98 3jywH1 VAL 128 HG13 0.02 -0.01 -0.25 -0.04 0.97 0.69 3jywH1 VAL 128 HG23 0.01 0.02 -0.21 -0.04 0.95 0.73 3jywH1 ARG 129 H 0.01 0.03 0.01 -0.55 8.46 7.96 3jywH1 ARG 129 HA 0.00 0.14 0.30 -0.75 4.34 4.03 3jywH1 ARG 129 HB2 -0.01 0.01 0.01 -0.04 1.90 1.88 3jywH1 ARG 129 HB3 -0.00 -0.03 0.19 -0.04 1.80 1.92 3jywH1 ARG 129 HG2 -0.01 -0.11 0.06 -0.04 1.67 1.56 3jywH1 ARG 129 HG3 -0.00 -0.03 0.04 -0.04 1.67 1.63 3jywH1 ARG 129 HD2 -0.00 0.10 -0.05 -0.04 3.22 3.23 3jywH1 ARG 129 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.13 3jywH1 ASP 130 H 0.01 -0.02 0.02 -0.55 8.40 7.86 3jywH1 ASP 130 HA 0.01 0.25 0.52 -0.75 4.63 4.66 3jywH1 ASP 130 HB2 0.01 0.01 0.06 -0.04 2.71 2.75 3jywH1 ASP 130 HB3 0.01 -0.13 0.11 -0.04 2.70 2.65 3jywH1 GLY 131 H 0.02 0.08 0.04 -0.55 8.43 8.01 3jywH1 GLY 131 HA2 0.01 0.26 0.63 -0.51 4.01 4.39 3jywH1 GLY 131 HA3 0.02 0.06 0.37 -0.51 4.01 3.94 3jywH1 VAL 132 H 0.02 0.41 -0.23 -0.55 8.24 7.88 3jywH1 VAL 132 HA 0.04 0.05 0.78 -0.75 4.13 4.25 3jywH1 VAL 132 HB 0.02 0.02 0.01 -0.04 2.12 2.14 3jywH1 VAL 132 HG13 0.05 0.02 -0.20 -0.04 0.97 0.79 3jywH1 VAL 132 HG23 0.02 -0.03 -0.29 -0.04 0.95 0.61 3jywH1 THR 133 H 0.04 0.45 0.29 -0.55 8.28 8.50 3jywH1 THR 133 HA 0.02 0.12 0.79 -0.75 4.39 4.57 3jywH1 THR 133 HB 0.03 0.03 0.03 -0.04 4.32 4.37 3jywH1 THR 133 HG23 0.02 0.00 -0.06 -0.04 1.22 1.14 3jywH1 ILE 134 H 0.04 0.20 0.02 -0.55 8.25 7.96 3jywH1 ILE 134 HA 0.07 0.01 0.46 -0.75 4.18 3.96 3jywH1 ILE 134 HB 0.05 -0.06 0.11 -0.04 1.89 1.96 3jywH1 ILE 134 HG12 0.04 -0.05 -0.09 -0.04 1.49 1.35 3jywH1 ILE 134 HG13 0.03 0.09 -0.04 -0.04 1.21 1.24 3jywH1 ILE 134 HG23 0.08 -0.00 -0.24 -0.04 0.93 0.73 3jywH1 ILE 134 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.80 3jywH1 GLU 135 H 0.09 0.48 0.26 -0.55 8.60 8.88 3jywH1 GLU 135 HA 0.08 0.14 0.68 -0.75 4.29 4.43 3jywH1 GLU 135 HB2 0.07 0.05 0.20 -0.04 2.09 2.37 3jywH1 GLU 135 HB3 0.05 0.02 0.04 -0.04 1.99 2.06 3jywH1 GLU 135 HG2 0.04 -0.01 -0.08 -0.04 2.34 2.25 3jywH1 GLU 135 HG3 0.05 0.15 -0.06 -0.04 2.34 2.44 3jywH1 PHE 136 H 0.22 0.25 -0.02 -0.55 8.34 8.23 3jywH1 PHE 136 HA 0.08 0.02 0.80 -0.75 4.62 4.76 3jywH1 PHE 136 HB2 0.09 -0.08 -0.02 -0.04 3.15 3.10 3jywH1 PHE 136 HB3 0.05 0.00 0.06 -0.04 3.06 3.13 3jywH1 PHE 136 HD2 0.09 -0.01 -0.02 -0.04 7.28 7.29 3jywH1 PHE 136 HE2 0.10 0.08 -0.17 -0.04 7.38 7.34 3jywH1 PHE 136 HZ -0.07 0.05 -0.02 -0.04 7.32 7.24 3jywH1 SER 137 H -0.07 0.23 0.10 -0.55 8.46 8.17 3jywH1 SER 137 HA -0.23 -0.06 0.18 -0.75 4.49 3.63 3jywH1 SER 137 HB2 -0.44 0.24 -0.28 -0.04 3.95 3.42 3jywH1 SER 137 HB3 -0.30 -0.11 -0.44 -0.04 3.93 3.05 3jywH1 THR 138 H -0.11 -0.06 -0.19 -0.55 8.28 7.37 3jywH1 THR 138 HA -0.04 0.23 0.71 -0.75 4.39 4.54 3jywH1 THR 138 HB -0.03 -0.16 0.12 -0.04 4.32 4.21 3jywH1 THR 138 HG23 -0.02 0.01 -0.07 -0.04 1.22 1.10 3jywH1 ASN 139 H -0.06 0.05 0.08 -0.55 8.53 8.06 3jywH1 ASN 139 HA -0.05 0.20 0.76 -0.75 4.76 4.92 3jywH1 ASN 139 HB2 -0.03 0.01 0.08 -0.04 2.88 2.91 3jywH1 ASN 139 HB3 -0.03 -0.09 0.24 -0.04 2.79 2.86 3jywH1 ASN 139 HD21 -0.02 -0.00 -0.05 -0.04 7.03 6.91 3jywH1 ASN 139 HD22 -0.03 0.00 -0.19 -0.04 7.74 7.48 3jywH1 VAL 140 H -0.06 0.29 0.26 -0.55 8.24 8.18 3jywH1 VAL 140 HA -0.19 0.19 0.57 -0.75 4.13 3.95 3jywH1 VAL 140 HB -0.06 0.08 0.01 -0.04 2.12 2.11 3jywH1 VAL 140 HG13 -0.02 -0.02 -0.01 -0.04 0.97 0.88 3jywH1 VAL 140 HG23 -0.03 0.03 0.02 -0.04 0.95 0.93 3jywH1 LYS 141 H -0.21 0.40 0.19 -0.55 8.42 8.24 3jywH1 LYS 141 HA 0.01 0.16 0.68 -0.75 4.32 4.41 3jywH1 LYS 141 HB2 -0.04 0.14 0.01 -0.04 1.87 1.93 3jywH1 LYS 141 HB3 0.05 -0.18 0.19 -0.04 1.79 1.81 3jywH1 LYS 141 HG2 -0.01 0.09 0.10 -0.04 1.46 1.60 3jywH1 LYS 141 HG3 -0.07 -0.33 -0.28 -0.04 1.46 0.74 3jywH1 LYS 141 HD2 -0.01 0.02 -0.14 -0.04 1.69 1.52 3jywH1 LYS 141 HD3 0.00 0.09 -0.10 -0.04 1.68 1.63 3jywH1 LYS 141 HE2 0.05 -0.10 0.06 -0.04 2.99 2.95 3jywH1 LYS 141 HE3 0.02 0.00 0.01 -0.04 2.99 2.99 3jywH1 ASP 142 H 0.09 0.08 0.20 -0.55 8.40 8.23 3jywH1 ASP 142 HA 0.25 0.19 0.71 -0.75 4.63 5.03 3jywH1 ASP 142 HB2 0.11 -0.05 0.13 -0.04 2.71 2.86 3jywH1 ASP 142 HB3 0.15 0.18 0.14 -0.04 2.70 3.13 3jywH1 GLU 143 H 0.13 -0.05 0.14 -0.55 8.60 8.27 3jywH1 GLU 143 HA 0.13 0.16 0.57 -0.75 4.29 4.41 3jywH1 GLU 143 HB2 0.10 -0.09 0.06 -0.04 2.09 2.13 3jywH1 GLU 143 HB3 0.10 0.14 -0.06 -0.04 1.99 2.14 3jywH1 GLU 143 HG2 0.08 0.08 0.03 -0.04 2.34 2.48 3jywH1 GLU 143 HG3 0.08 -0.13 0.12 -0.04 2.34 2.37 3jywH1 ILE 144 H 0.10 0.32 0.18 -0.55 8.25 8.29 3jywH1 ILE 144 HA 0.40 0.12 0.74 -0.75 4.18 4.68 3jywH1 ILE 144 HB 0.17 0.05 -0.02 -0.04 1.89 2.04 3jywH1 ILE 144 HG12 0.07 -0.03 -0.28 -0.04 1.49 1.21 3jywH1 ILE 144 HG13 0.24 0.00 -0.11 -0.04 1.21 1.30 3jywH1 ILE 144 HG23 -0.20 -0.02 -0.15 -0.04 0.93 0.52 3jywH1 ILE 144 HD13 -0.09 0.00 -0.11 -0.04 0.88 0.64 3jywH1 VAL 145 H 0.15 0.41 0.00 -0.55 8.24 8.26 3jywH1 VAL 145 HA 0.09 0.20 0.97 -0.75 4.13 4.63 3jywH1 VAL 145 HB 0.08 -0.04 -0.18 -0.04 2.12 1.94 3jywH1 VAL 145 HG13 0.08 0.00 0.01 -0.04 0.97 1.02 3jywH1 VAL 145 HG23 0.06 0.06 -0.11 -0.04 0.95 0.92 3jywH1 LEU 146 H 0.11 0.42 0.20 -0.55 8.37 8.56 3jywH1 LEU 146 HA 0.08 0.02 0.46 -0.75 4.35 4.16 3jywH1 LEU 146 HB2 0.20 -0.14 -0.08 -0.04 1.64 1.57 3jywH1 LEU 146 HB3 0.11 0.01 -0.06 -0.04 1.64 1.66 3jywH1 LEU 146 HG 0.05 0.01 -0.16 -0.04 1.64 1.50 3jywH1 LEU 146 HD13 0.04 0.02 -0.26 -0.04 0.93 0.69 3jywH1 LEU 146 HD23 0.08 -0.01 -0.20 -0.04 0.89 0.72 3jywH1 SER 147 H 0.08 0.25 0.08 -0.55 8.46 8.32 3jywH1 SER 147 HA 0.11 0.17 0.31 -0.75 4.49 4.33 3jywH1 SER 147 HB2 0.06 0.05 0.12 -0.04 3.95 4.14 3jywH1 SER 147 HB3 0.05 0.14 0.15 -0.04 3.93 4.24 3jywH1 GLY 148 H 0.11 0.36 0.19 -0.55 8.43 8.54 3jywH1 GLY 148 HA2 0.05 0.17 0.61 -0.51 4.01 4.33 3jywH1 GLY 148 HA3 0.06 -0.17 0.35 -0.51 4.01 3.74 3jywH1 ASN 149 H 0.04 0.16 0.11 -0.55 8.53 8.30 3jywH1 ASN 149 HA 0.05 0.36 0.48 -0.75 4.76 4.90 3jywH1 ASN 149 HB2 0.03 -0.01 -0.13 -0.04 2.88 2.73 3jywH1 ASN 149 HB3 0.03 0.17 -0.17 -0.04 2.79 2.78 3jywH1 ASN 149 HD21 0.02 -0.13 -0.01 -0.04 7.03 6.87 3jywH1 ASN 149 HD22 0.03 0.16 0.08 -0.04 7.74 7.97 3jywH1 SER 150 H 0.05 -0.10 -0.22 -0.55 8.46 7.65 3jywH1 SER 150 HA 0.05 0.24 0.46 -0.75 4.49 4.48 3jywH1 SER 150 HB2 0.02 0.11 -0.01 -0.04 3.95 4.03 3jywH1 SER 150 HB3 0.02 -0.16 -0.11 -0.04 3.93 3.63 3jywH1 VAL 151 H -0.00 -0.10 0.11 -0.55 8.24 7.70 3jywH1 VAL 151 HA -0.08 0.25 0.66 -0.75 4.13 4.21 3jywH1 VAL 151 HB -0.09 -0.07 0.06 -0.04 2.12 1.99 3jywH1 VAL 151 HG13 -0.55 0.02 -0.04 -0.04 0.97 0.36 3jywH1 VAL 151 HG23 0.06 0.02 -0.25 -0.04 0.95 0.74 3jywH1 GLU 152 H -0.05 0.08 0.15 -0.55 8.60 8.23 3jywH1 GLU 152 HA -0.14 0.16 0.30 -0.75 4.29 3.86 3jywH1 GLU 152 HB2 -0.04 -0.01 0.12 -0.04 2.09 2.11 3jywH1 GLU 152 HB3 -0.06 0.10 0.03 -0.04 1.99 2.02 3jywH1 GLU 152 HG2 -0.03 0.11 0.04 -0.04 2.34 2.41 3jywH1 GLU 152 HG3 -0.06 0.02 0.05 -0.04 2.34 2.31 3jywH1 ASP 153 H -0.03 0.09 -0.01 -0.55 8.40 7.90 3jywH1 ASP 153 HA -0.03 0.15 0.24 -0.75 4.63 4.23 3jywH1 ASP 153 HB2 0.00 -0.03 -0.08 -0.04 2.71 2.57 3jywH1 ASP 153 HB3 -0.00 -0.10 0.05 -0.04 2.70 2.61 3jywH1 VAL 154 H -0.02 0.09 -0.81 -0.55 8.24 6.94 3jywH1 VAL 154 HA 0.04 0.09 0.23 -0.75 4.13 3.73 3jywH1 VAL 154 HB 0.13 0.19 -0.16 -0.04 2.12 2.25 3jywH1 VAL 154 HG13 0.22 0.03 -0.39 -0.04 0.97 0.78 3jywH1 VAL 154 HG23 0.09 -0.00 -0.39 -0.04 0.95 0.60 3jywH1 SER 155 H -0.23 0.40 -0.08 -0.55 8.46 8.01 3jywH1 SER 155 HA -0.13 0.13 0.44 -0.75 4.49 4.17 3jywH1 SER 155 HB2 -1.50 0.06 0.06 -0.04 3.95 2.53 3jywH1 SER 155 HB3 -0.52 0.05 0.01 -0.04 3.93 3.43 3jywH1 GLN 156 H -0.10 0.21 -0.52 -0.55 8.47 7.52 3jywH1 GLN 156 HA -0.08 0.06 0.51 -0.75 4.36 4.10 3jywH1 GLN 156 HB2 -0.06 0.10 0.03 -0.04 2.15 2.17 3jywH1 GLN 156 HB3 -0.04 0.09 0.00 -0.04 2.02 2.03 3jywH1 GLN 156 HG2 -0.03 0.01 -0.03 -0.04 2.40 2.31 3jywH1 GLN 156 HG3 -0.03 -0.01 0.02 -0.04 2.39 2.32 3jywH1 GLN 156 HE21 -0.05 0.01 -0.04 -0.04 6.97 6.86 3jywH1 GLN 156 HE22 -0.04 -0.04 -0.07 -0.04 7.69 7.49 3jywH1 ASN 157 H -0.03 0.37 -0.48 -0.55 8.53 7.84 3jywH1 ASN 157 HA -0.02 0.09 0.51 -0.75 4.76 4.59 3jywH1 ASN 157 HB2 0.01 0.17 0.01 -0.04 2.88 3.03 3jywH1 ASN 157 HB3 0.00 0.02 0.07 -0.04 2.79 2.84 3jywH1 ASN 157 HD21 0.01 -0.06 -0.02 -0.04 7.03 6.91 3jywH1 ASN 157 HD22 0.02 0.04 -0.03 -0.04 7.74 7.73 3jywH1 ALA 158 H -0.05 0.29 -0.62 -0.55 8.40 7.47 3jywH1 ALA 158 HA -0.04 0.16 0.63 -0.75 4.34 4.34 3jywH1 ALA 158 HB3 -0.03 0.04 -0.00 -0.04 1.41 1.38 3jywH1 ALA 159 H -0.06 0.25 -0.07 -0.55 8.40 7.97 3jywH1 ALA 159 HA -0.04 0.05 0.36 -0.75 4.34 3.95 3jywH1 ALA 159 HB3 -0.05 0.04 0.11 -0.04 1.41 1.47 3jywH1 ASP 160 H -0.04 0.60 0.01 -0.55 8.40 8.43 3jywH1 ASP 160 HA -0.03 0.02 0.29 -0.75 4.63 4.15 3jywH1 ASP 160 HB2 -0.02 -0.05 -0.00 -0.04 2.71 2.59 3jywH1 ASP 160 HB3 -0.01 0.13 -0.08 -0.04 2.70 2.69 3jywH1 LEU 161 H -0.04 0.15 -0.68 -0.55 8.37 7.26 3jywH1 LEU 161 HA -0.05 0.05 0.21 -0.75 4.35 3.81 3jywH1 LEU 161 HB2 -0.04 0.02 -0.03 -0.04 1.64 1.54 3jywH1 LEU 161 HB3 -0.08 0.10 -0.04 -0.04 1.64 1.59 3jywH1 LEU 161 HG -0.16 0.03 -0.21 -0.04 1.64 1.26 3jywH1 LEU 161 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 3jywH1 LEU 161 HD23 -0.16 -0.02 -0.10 -0.04 0.89 0.57 3jywH1 GLN 162 H -0.06 0.35 -0.23 -0.55 8.47 7.98 3jywH1 GLN 162 HA -0.09 0.18 0.48 -0.75 4.36 4.18 3jywH1 GLN 162 HB2 -0.05 0.03 0.03 -0.04 2.15 2.13 3jywH1 GLN 162 HB3 -0.03 -0.05 0.09 -0.04 2.02 1.99 3jywH1 GLN 162 HG2 0.00 -0.08 -0.18 -0.04 2.40 2.10 3jywH1 GLN 162 HG3 -0.02 0.20 0.09 -0.04 2.39 2.62 3jywH1 GLN 162 HE21 0.04 -0.06 -0.02 -0.04 6.97 6.88 3jywH1 GLN 162 HE22 0.03 0.00 -0.05 -0.04 7.69 7.63 3jywH1 GLN 163 H -0.05 0.52 -0.04 -0.55 8.47 8.36 3jywH1 GLN 163 HA -0.03 0.02 0.21 -0.75 4.36 3.80 3jywH1 GLN 163 HB2 -0.04 0.06 0.01 -0.04 2.15 2.14 3jywH1 GLN 163 HB3 -0.03 -0.04 -0.01 -0.04 2.02 1.89 3jywH1 GLN 163 HG2 -0.03 0.20 0.06 -0.04 2.40 2.59 3jywH1 GLN 163 HG3 -0.02 -0.06 -0.03 -0.04 2.39 2.24 3jywH1 GLN 163 HE21 -0.00 -0.01 -0.06 -0.04 6.97 6.85 3jywH1 GLN 163 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.61 3jywH1 ILE 164 H -0.08 0.32 -0.29 -0.55 8.25 7.65 3jywH1 ILE 164 HA -0.08 0.01 0.29 -0.75 4.18 3.64 3jywH1 ILE 164 HB -0.06 0.07 0.04 -0.04 1.89 1.89 3jywH1 ILE 164 HG12 -0.06 0.01 -0.48 -0.04 1.49 0.91 3jywH1 ILE 164 HG13 -0.10 -0.09 -0.11 -0.04 1.21 0.87 3jywH1 ILE 164 HG23 -0.10 0.00 -0.22 -0.04 0.93 0.58 3jywH1 ILE 164 HD13 -0.06 -0.02 0.06 -0.04 0.88 0.82 3jywH1 CYS 165 H -0.20 0.29 -0.60 -0.55 8.50 7.44 3jywH1 CYS 165 HA -0.48 0.12 0.66 -0.75 4.58 4.13 3jywH1 CYS 165 HB2 -2.24 -0.09 0.06 -0.04 2.97 0.65 3jywH1 CYS 165 HB3 -0.67 -0.00 -0.04 -0.04 2.97 2.21 3jywH1 ARG 166 H -0.11 0.26 -0.16 -0.55 8.46 7.90 3jywH1 ARG 166 HA 0.04 0.10 0.69 -0.75 4.34 4.41 3jywH1 ARG 166 HB2 -0.01 0.08 0.10 -0.04 1.90 2.02 3jywH1 ARG 166 HB3 0.01 -0.04 0.00 -0.04 1.80 1.72 3jywH1 ARG 166 HG2 0.07 0.03 -0.16 -0.04 1.67 1.57 3jywH1 ARG 166 HG3 0.08 -0.01 0.04 -0.04 1.67 1.74 3jywH1 ARG 166 HD2 0.05 -0.04 -0.03 -0.04 3.22 3.16 3jywH1 ARG 166 HD3 0.02 -0.00 -0.03 -0.04 3.22 3.17 3jywH1 VAL 167 H 0.18 0.15 0.07 -0.55 8.24 8.09 3jywH1 VAL 167 HA 0.29 0.03 0.56 -0.75 4.13 4.25 3jywH1 VAL 167 HB 0.18 -0.12 0.10 -0.04 2.12 2.24 3jywH1 VAL 167 HG13 0.13 0.07 -0.13 -0.04 0.97 1.00 3jywH1 VAL 167 HG23 0.30 0.03 0.10 -0.04 0.95 1.34 3jywH1 ARG 168 H 0.11 0.06 0.16 -0.55 8.46 8.24 3jywH1 ARG 168 HA 0.06 0.14 0.71 -0.75 4.34 4.49 3jywH1 ARG 168 HB2 0.03 -0.03 0.13 -0.04 1.90 1.99 3jywH1 ARG 168 HB3 0.02 -0.01 -0.03 -0.04 1.80 1.75 3jywH1 ARG 168 HG2 0.03 -0.01 -0.10 -0.04 1.67 1.55 3jywH1 ARG 168 HG3 0.04 -0.07 -0.49 -0.04 1.67 1.11 3jywH1 ARG 168 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.15 3jywH1 ARG 168 HD3 -0.01 0.10 -0.02 -0.04 3.22 3.25 3jywH1 ASN 169 H 0.04 0.09 0.17 -0.55 8.53 8.28 3jywH1 ASN 169 HA 0.01 0.08 0.25 -0.75 4.76 4.35 3jywH1 ASN 169 HB2 -0.00 -0.02 0.06 -0.04 2.88 2.88 3jywH1 ASN 169 HB3 -0.01 0.01 0.11 -0.04 2.79 2.85 3jywH1 ASN 169 HD21 -0.00 0.03 0.01 -0.04 7.03 7.03 3jywH1 ASN 169 HD22 -0.00 0.02 0.03 -0.04 7.74 7.74 3jywH1 LYS 170 H -0.00 0.09 -0.21 -0.55 8.42 7.75 3jywH1 LYS 170 HA -0.05 0.17 0.55 -0.75 4.32 4.24 3jywH1 LYS 170 HB2 -0.31 -0.02 -0.02 -0.04 1.87 1.48 3jywH1 LYS 170 HB3 -0.58 -0.04 0.08 -0.04 1.79 1.20 3jywH1 LYS 170 HG2 -0.19 0.07 -0.23 -0.04 1.46 1.06 3jywH1 LYS 170 HG3 -0.45 -0.05 -0.04 -0.04 1.46 0.88 3jywH1 LYS 170 HD2 -0.27 -0.01 0.01 -0.04 1.69 1.39 3jywH1 LYS 170 HD3 -0.66 -0.04 0.05 -0.04 1.68 0.98 3jywH1 LYS 170 HE2 -0.01 -0.03 0.06 -0.04 2.99 2.96 3jywH1 LYS 170 HE3 -0.04 -0.03 0.16 -0.04 2.99 3.03 3jywH1 ASP 171 H 0.19 0.07 0.09 -0.55 8.40 8.21 3jywH1 ASP 171 HA 0.11 0.17 0.26 -0.75 4.63 4.41 3jywH1 ASP 171 HB2 0.14 0.09 0.11 -0.04 2.71 3.01 3jywH1 ASP 171 HB3 0.23 -0.11 0.11 -0.04 2.70 2.89 3jywH1 ILE 172 H 0.11 0.18 0.20 -0.55 8.25 8.18 3jywH1 ILE 172 HA 0.19 0.26 0.55 -0.75 4.18 4.42 3jywH1 ILE 172 HB 0.15 0.15 0.20 -0.04 1.89 2.34 3jywH1 ILE 172 HG12 0.29 0.07 0.07 -0.04 1.49 1.89 3jywH1 ILE 172 HG13 0.22 -0.04 0.05 -0.04 1.21 1.39 3jywH1 ILE 172 HG23 0.06 -0.02 0.05 -0.04 0.93 0.98 3jywH1 ILE 172 HD13 -0.08 -0.00 -0.13 -0.04 0.88 0.63 3jywH1 ARG 173 H 0.08 -0.04 -0.10 -0.55 8.46 7.85 3jywH1 ARG 173 HA 0.01 0.10 0.24 -0.75 4.34 3.94 3jywH1 ARG 173 HB2 0.03 -0.04 0.09 -0.04 1.90 1.94 3jywH1 ARG 173 HB3 0.03 -0.06 0.02 -0.04 1.80 1.75 3jywH1 ARG 173 HG2 -0.01 0.05 -0.08 -0.04 1.67 1.59 3jywH1 ARG 173 HG3 -0.00 0.01 0.01 -0.04 1.67 1.65 3jywH1 ARG 173 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.16 3jywH1 ARG 173 HD3 0.00 -0.00 -0.04 -0.04 3.22 3.14 3jywH1 LYS 174 H 0.06 -0.07 -0.24 -0.55 8.42 7.62 3jywH1 LYS 174 HA -0.09 0.18 0.59 -0.75 4.32 4.24 3jywH1 LYS 174 HB2 -0.25 -0.07 0.07 -0.04 1.87 1.59 3jywH1 LYS 174 HB3 -0.36 0.02 -0.02 -0.04 1.79 1.38 3jywH1 LYS 174 HG2 -0.10 0.03 -0.02 -0.04 1.46 1.33 3jywH1 LYS 174 HG3 -0.05 0.03 -0.15 -0.04 1.46 1.25 3jywH1 LYS 174 HD2 0.05 -0.11 0.02 -0.04 1.69 1.61 3jywH1 LYS 174 HD3 0.03 0.02 0.01 -0.04 1.68 1.70 3jywH1 LYS 174 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.97 3jywH1 LYS 174 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.91 3jywH1 PHE 175 H 0.22 0.20 -0.04 -0.55 8.34 8.17 3jywH1 PHE 175 HA 0.03 0.01 0.47 -0.75 4.62 4.38 3jywH1 PHE 175 HB2 0.02 0.25 0.10 -0.04 3.15 3.48 3jywH1 PHE 175 HB3 0.00 -0.12 0.02 -0.04 3.06 2.92 3jywH1 PHE 175 HD2 0.04 -0.01 0.06 -0.04 7.28 7.33 3jywH1 PHE 175 HE2 0.04 0.00 0.01 -0.04 7.38 7.40 3jywH1 PHE 175 HZ 0.03 0.03 -0.00 -0.04 7.32 7.34 3jywH1 LEU 176 H 0.12 0.05 0.12 -0.55 8.37 8.11 3jywH1 LEU 176 HA 0.20 0.30 0.41 -0.75 4.35 4.50 3jywH1 LEU 176 HB2 0.05 -0.05 -0.05 -0.04 1.64 1.55 3jywH1 LEU 176 HB3 0.11 0.01 0.05 -0.04 1.64 1.77 3jywH1 LEU 176 HG 0.01 0.12 -0.04 -0.04 1.64 1.69 3jywH1 LEU 176 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.88 3jywH1 LEU 176 HD23 0.04 0.04 -0.25 -0.04 0.89 0.68 3jywH1 ASP 177 H 0.06 0.05 -0.36 -0.55 8.40 7.60 3jywH1 ASP 177 HA -0.02 0.28 0.80 -0.75 4.63 4.93 3jywH1 ASP 177 HB2 -0.37 -0.05 0.15 -0.04 2.71 2.41 3jywH1 ASP 177 HB3 -0.98 0.03 0.05 -0.04 2.70 1.75 3jywH1 GLY 178 H -0.05 0.52 0.08 -0.55 8.43 8.44 3jywH1 GLY 178 HA2 0.22 0.10 0.46 -0.51 4.01 4.28 3jywH1 GLY 178 HA3 -0.46 0.03 0.19 -0.51 4.01 3.26 3jywH1 ILE 179 H -0.08 0.34 0.15 -0.55 8.25 8.11 3jywH1 ILE 179 HA -0.23 0.26 1.13 -0.75 4.18 4.59 3jywH1 ILE 179 HB -0.19 -0.06 0.09 -0.04 1.89 1.69 3jywH1 ILE 179 HG12 -0.25 -0.07 -0.20 -0.04 1.49 0.94 3jywH1 ILE 179 HG13 -0.29 0.21 -0.17 -0.04 1.21 0.92 3jywH1 ILE 179 HG23 -0.09 -0.00 0.08 -0.04 0.93 0.88 3jywH1 ILE 179 HD13 -1.04 -0.03 -0.22 -0.04 0.88 -0.46 3jywH1 TYR 180 H -0.25 0.28 0.09 -0.55 8.29 7.87 3jywH1 TYR 180 HA -0.00 0.08 0.60 -0.75 4.56 4.49 3jywH1 TYR 180 HB2 -0.01 0.06 -0.07 -0.04 3.06 3.00 3jywH1 TYR 180 HB3 -0.00 -0.03 0.08 -0.04 2.98 2.98 3jywH1 TYR 180 HD2 0.03 -0.01 -0.05 -0.04 7.15 7.07 3jywH1 TYR 180 HE2 0.06 -0.00 -0.05 -0.04 6.85 6.81 3jywH1 VAL 181 H 0.11 0.08 0.13 -0.55 8.24 8.01 3jywH1 VAL 181 HA 0.01 0.09 0.68 -0.75 4.13 4.16 3jywH1 VAL 181 HB 0.03 -0.01 0.04 -0.04 2.12 2.14 3jywH1 VAL 181 HG13 0.03 -0.00 -0.06 -0.04 0.97 0.89 3jywH1 VAL 181 HG23 0.04 -0.01 -0.09 -0.04 0.95 0.85 3jywH1 SER 182 H -0.02 0.53 0.35 -0.55 8.46 8.77 3jywH1 SER 182 HA -0.19 0.12 0.65 -0.75 4.49 4.33 3jywH1 SER 182 HB2 -0.08 0.02 0.00 -0.04 3.95 3.85 3jywH1 SER 182 HB3 -0.47 -0.03 -0.08 -0.04 3.93 3.31 3jywH1 HIS 183 H 0.01 0.53 0.33 -0.55 8.41 8.74 3jywH1 HIS 183 HA 0.04 0.11 0.36 -0.75 4.63 4.39 3jywH1 HIS 183 HB2 0.04 -0.05 -0.07 -0.04 3.26 3.14 3jywH1 HIS 183 HB3 0.03 -0.01 0.15 -0.04 3.20 3.33 3jywH1 HIS 183 HD2 0.02 0.00 -0.01 -0.04 6.97 6.94 3jywH1 HIS 183 HE1 0.03 0.01 -0.09 -0.04 7.75 7.65 3jywH1 LYS 184 H 0.15 0.16 0.04 -0.55 8.42 8.22 3jywH1 LYS 184 HA 0.19 0.08 0.34 -0.75 4.32 4.18 3jywH1 LYS 184 HB2 0.12 0.04 0.09 -0.04 1.87 2.07 3jywH1 LYS 184 HB3 0.17 0.01 0.07 -0.04 1.79 2.01 3jywH1 LYS 184 HG2 0.08 -0.01 0.04 -0.04 1.46 1.53 3jywH1 LYS 184 HG3 0.07 0.03 0.02 -0.04 1.46 1.54 3jywH1 LYS 184 HD2 0.06 -0.01 -0.00 -0.04 1.69 1.69 3jywH1 LYS 184 HD3 0.06 -0.00 -0.05 -0.04 1.68 1.65 3jywH1 LYS 184 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 3jywH1 LYS 184 HE3 0.03 0.00 -0.02 -0.04 2.99 2.97