============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 4 1.000 47.862 27.900 102.378 -99.200 -91.000 TYR 32 0.840 36.670 41.906 93.352 -99.200 -91.000 PHE 35 1.000 30.356 42.279 100.789 -99.200 -91.000 HIS 42 0.900 23.542 38.864 106.128 -99.200 -91.000 HIS 45 0.900 26.302 41.665 104.091 -99.200 -91.000 TYR 46 0.840 32.173 41.170 112.343 -99.200 -91.000 PHE 60 1.000 46.842 39.133 99.437 -99.200 -91.000 HIS 70 0.900 27.954 43.270 88.935 -99.200 -91.000 TYR 72 0.840 19.217 49.726 87.193 -99.200 -91.000 TYR 88 0.840 23.581 51.104 106.988 -99.200 -91.000 PHE 93 1.000 30.636 46.255 104.001 -99.200 -91.000 TYR 102 0.840 35.316 50.628 102.236 -99.200 -91.000 TYR 104 0.840 29.228 53.936 95.687 -99.200 -91.000 PHE 108 1.000 35.094 49.093 88.093 -99.200 -91.000 TYR 114 0.840 33.259 46.634 83.242 -99.200 -91.000 TYR 119 0.840 28.501 45.244 74.600 -99.200 -91.000 TYR 151 0.840 24.909 39.860 89.495 -99.200 -91.000 HIS 160 0.900 40.870 41.922 81.810 -99.200 -91.000 TYR 161 0.840 38.413 48.648 84.462 -99.200 -91.000 HIS 177 0.900 34.856 34.300 92.851 -99.200 -91.000 HIS 192 0.900 35.103 30.356 95.989 -99.200 -91.000 PHE 205 1.000 18.764 39.553 108.306 -99.200 -91.000 TYR 223 0.840 17.141 23.029 113.149 -99.200 -91.000 TYR 240 0.840 32.230 29.585 110.176 -99.200 -91.000 PHE 241 1.000 30.535 35.681 112.753 -99.200 -91.000 TYR 244 0.840 35.936 29.176 120.966 -99.200 -91.000 PHE 254 1.000 19.713 22.592 133.883 -99.200 -91.000 TYR 263 0.840 33.307 25.234 116.530 -99.200 -91.000 PHE 270 1.000 25.153 21.553 120.422 -99.200 -91.000 HIS 276 0.900 19.451 22.073 126.922 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j1uA1 MET 1 HA 0.02 -0.03 0.19 -0.75 4.52 3.94 1j1uA1 MET 1 HB2 0.02 0.04 -0.11 -0.04 2.15 2.06 1j1uA1 MET 1 HB3 0.02 0.01 0.02 -0.04 2.03 2.03 1j1uA1 MET 1 HG2 0.02 -0.06 0.02 -0.04 2.63 2.57 1j1uA1 MET 1 HG3 0.02 -0.03 -0.18 -0.04 2.56 2.33 1j1uA1 MET 1 HE3 0.02 -0.00 0.00 -0.04 2.10 2.07 1j1uA1 ASP 2 H 0.03 0.18 -0.01 -0.55 8.40 8.05 1j1uA1 ASP 2 HA 0.05 -0.02 0.40 -0.75 4.63 4.30 1j1uA1 ASP 2 HB2 0.04 0.04 0.01 -0.04 2.71 2.76 1j1uA1 ASP 2 HB3 0.06 0.29 0.62 -0.04 2.70 3.64 1j1uA1 GLU 3 H 0.06 0.19 0.14 -0.55 8.60 8.45 1j1uA1 GLU 3 HA 0.05 0.15 0.38 -0.75 4.29 4.11 1j1uA1 GLU 3 HB2 0.07 -0.05 0.17 -0.04 2.09 2.24 1j1uA1 GLU 3 HB3 0.09 0.09 -0.02 -0.04 1.99 2.11 1j1uA1 GLU 3 HG2 0.05 0.08 0.06 -0.04 2.34 2.49 1j1uA1 GLU 3 HG3 0.04 -0.09 0.08 -0.04 2.34 2.32 1j1uA1 PHE 4 H 0.21 0.09 -0.09 -0.55 8.34 7.99 1j1uA1 PHE 4 HA 0.02 0.11 0.33 -0.75 4.62 4.33 1j1uA1 PHE 4 HB2 0.01 0.05 0.06 -0.04 3.15 3.24 1j1uA1 PHE 4 HB3 0.01 -0.05 0.05 -0.04 3.06 3.03 1j1uA1 PHE 4 HD2 0.01 0.03 -0.14 -0.04 7.28 7.13 1j1uA1 PHE 4 HE2 -0.00 -0.02 -0.03 -0.04 7.38 7.29 1j1uA1 PHE 4 HZ -0.01 -0.06 -0.02 -0.04 7.32 7.19 1j1uA1 GLU 5 H 0.18 0.12 -0.28 -0.55 8.60 8.06 1j1uA1 GLU 5 HA -0.10 0.00 0.33 -0.75 4.29 3.76 1j1uA1 GLU 5 HB2 0.07 0.20 0.05 -0.04 2.09 2.36 1j1uA1 GLU 5 HB3 0.03 0.00 -0.00 -0.04 1.99 1.98 1j1uA1 GLU 5 HG2 0.28 -0.10 -0.01 -0.04 2.34 2.47 1j1uA1 GLU 5 HG3 0.11 0.04 0.01 -0.04 2.34 2.46 1j1uA1 MET 6 H 0.01 0.42 -0.33 -0.55 8.47 8.02 1j1uA1 MET 6 HA -0.03 0.03 0.36 -0.75 4.52 4.13 1j1uA1 MET 6 HB2 0.00 -0.03 -0.03 -0.04 2.15 2.05 1j1uA1 MET 6 HB3 0.00 0.05 0.07 -0.04 2.03 2.12 1j1uA1 MET 6 HG2 -0.03 0.04 -0.42 -0.04 2.63 2.18 1j1uA1 MET 6 HG3 -0.02 -0.04 -0.02 -0.04 2.56 2.45 1j1uA1 MET 6 HE3 0.03 0.01 -0.17 -0.04 2.10 1.92 1j1uA1 ILE 7 H -0.08 0.53 -0.13 -0.55 8.25 8.02 1j1uA1 ILE 7 HA -0.11 0.04 0.38 -0.75 4.18 3.74 1j1uA1 ILE 7 HB -0.17 0.04 0.09 -0.04 1.89 1.81 1j1uA1 ILE 7 HG12 -0.06 -0.01 -0.17 -0.04 1.49 1.20 1j1uA1 ILE 7 HG13 -0.01 0.09 -0.03 -0.04 1.21 1.23 1j1uA1 ILE 7 HG23 -0.18 -0.03 -0.22 -0.04 0.93 0.45 1j1uA1 ILE 7 HD13 0.13 -0.03 -0.12 -0.04 0.88 0.82 1j1uA1 LYS 8 H -0.31 0.61 -0.13 -0.55 8.42 8.02 1j1uA1 LYS 8 HA -0.25 -0.00 0.26 -0.75 4.32 3.57 1j1uA1 LYS 8 HB2 -0.77 -0.07 0.00 -0.04 1.87 0.98 1j1uA1 LYS 8 HB3 -0.35 0.01 0.04 -0.04 1.79 1.45 1j1uA1 LYS 8 HG2 -0.11 -0.00 -0.21 -0.04 1.46 1.10 1j1uA1 LYS 8 HG3 -0.17 -0.04 -0.01 -0.04 1.46 1.20 1j1uA1 LYS 8 HD2 -0.11 -0.07 -0.05 -0.04 1.69 1.41 1j1uA1 LYS 8 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.53 1j1uA1 LYS 8 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 1j1uA1 LYS 8 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.90 1j1uA1 ARG 9 H -0.11 0.39 -0.49 -0.55 8.46 7.70 1j1uA1 ARG 9 HA -0.05 -0.15 0.33 -0.75 4.34 3.71 1j1uA1 ARG 9 HB2 -0.05 0.11 0.15 -0.04 1.90 2.06 1j1uA1 ARG 9 HB3 -0.06 0.15 0.10 -0.04 1.80 1.95 1j1uA1 ARG 9 HG2 -0.04 0.02 -0.21 -0.04 1.67 1.40 1j1uA1 ARG 9 HG3 -0.03 -0.12 0.02 -0.04 1.67 1.50 1j1uA1 ARG 9 HD2 -0.02 0.02 0.01 -0.04 3.22 3.18 1j1uA1 ARG 9 HD3 -0.03 0.05 -0.04 -0.04 3.22 3.15 1j1uA1 ASN 10 H -0.02 0.03 0.20 -0.55 8.53 8.20 1j1uA1 ASN 10 HA 0.08 -0.07 0.34 -0.75 4.76 4.35 1j1uA1 ASN 10 HB2 -0.03 0.30 -0.08 -0.04 2.88 3.03 1j1uA1 ASN 10 HB3 0.10 -0.08 0.19 -0.04 2.79 2.95 1j1uA1 ASN 10 HD21 -0.08 0.08 -0.00 -0.04 7.03 6.99 1j1uA1 ASN 10 HD22 -0.03 0.08 -0.03 -0.04 7.74 7.72 1j1uA1 THR 11 H -0.06 0.44 -0.25 -0.55 8.28 7.86 1j1uA1 THR 11 HA -0.09 0.07 0.81 -0.75 4.39 4.43 1j1uA1 THR 11 HB -0.08 -0.03 0.05 -0.04 4.32 4.22 1j1uA1 THR 11 HG23 -0.12 0.03 -0.18 -0.04 1.22 0.91 1j1uA1 SER 12 H -0.02 0.59 0.39 -0.55 8.46 8.86 1j1uA1 SER 12 HA 0.01 0.12 0.73 -0.75 4.49 4.60 1j1uA1 SER 12 HB2 0.03 0.03 -0.15 -0.04 3.95 3.83 1j1uA1 SER 12 HB3 0.02 -0.06 -0.05 -0.04 3.93 3.81 1j1uA1 GLU 13 H -0.00 0.42 0.17 -0.55 8.60 8.64 1j1uA1 GLU 13 HA -0.00 0.08 0.37 -0.75 4.29 3.98 1j1uA1 GLU 13 HB2 0.03 -0.03 0.02 -0.04 2.09 2.07 1j1uA1 GLU 13 HB3 0.04 0.19 -0.06 -0.04 1.99 2.12 1j1uA1 GLU 13 HG2 0.15 -0.08 -0.22 -0.04 2.34 2.15 1j1uA1 GLU 13 HG3 0.05 -0.01 -0.33 -0.04 2.34 2.01 1j1uA1 ILE 14 H -0.02 0.24 0.12 -0.55 8.25 8.04 1j1uA1 ILE 14 HA -0.13 0.37 0.97 -0.75 4.18 4.64 1j1uA1 ILE 14 HB -0.00 -0.11 0.07 -0.04 1.89 1.80 1j1uA1 ILE 14 HG12 -0.14 0.10 -0.10 -0.04 1.49 1.32 1j1uA1 ILE 14 HG13 -0.11 -0.09 -0.43 -0.04 1.21 0.54 1j1uA1 ILE 14 HG23 -0.02 -0.02 -0.41 -0.04 0.93 0.44 1j1uA1 ILE 14 HD13 -0.28 0.01 -0.13 -0.04 0.88 0.44 1j1uA1 ILE 15 H -0.13 0.85 0.20 -0.55 8.25 8.61 1j1uA1 ILE 15 HA -0.00 0.09 1.03 -0.75 4.18 4.54 1j1uA1 ILE 15 HB -0.06 -0.01 0.25 -0.04 1.89 2.02 1j1uA1 ILE 15 HG12 -0.05 -0.03 -0.26 -0.04 1.49 1.10 1j1uA1 ILE 15 HG13 0.05 0.01 -0.07 -0.04 1.21 1.16 1j1uA1 ILE 15 HG23 0.01 0.01 -0.05 -0.04 0.93 0.86 1j1uA1 ILE 15 HD13 0.03 0.02 -0.08 -0.04 0.88 0.82 1j1uA1 SER 16 H 0.01 0.15 0.15 -0.55 8.46 8.22 1j1uA1 SER 16 HA 0.02 0.24 0.44 -0.75 4.49 4.44 1j1uA1 SER 16 HB2 0.02 0.01 0.14 -0.04 3.95 4.08 1j1uA1 SER 16 HB3 0.01 0.13 0.09 -0.04 3.93 4.13 1j1uA1 GLU 17 H 0.07 0.26 0.12 -0.55 8.60 8.51 1j1uA1 GLU 17 HA 0.29 0.13 0.42 -0.75 4.29 4.38 1j1uA1 GLU 17 HB2 0.08 -0.02 0.10 -0.04 2.09 2.20 1j1uA1 GLU 17 HB3 0.25 0.05 0.03 -0.04 1.99 2.29 1j1uA1 GLU 17 HG2 0.26 0.04 0.04 -0.04 2.34 2.63 1j1uA1 GLU 17 HG3 0.13 0.03 0.15 -0.04 2.34 2.61 1j1uA1 GLU 18 H 0.02 0.10 -0.12 -0.55 8.60 8.06 1j1uA1 GLU 18 HA -0.05 0.10 0.36 -0.75 4.29 3.95 1j1uA1 GLU 18 HB2 -0.02 -0.00 0.11 -0.04 2.09 2.14 1j1uA1 GLU 18 HB3 -0.00 -0.01 0.07 -0.04 1.99 2.01 1j1uA1 GLU 18 HG2 -0.02 0.03 0.01 -0.04 2.34 2.31 1j1uA1 GLU 18 HG3 -0.01 0.04 -0.07 -0.04 2.34 2.26 1j1uA1 GLU 19 H 0.02 -0.00 -0.30 -0.55 8.60 7.78 1j1uA1 GLU 19 HA 0.02 0.07 0.27 -0.75 4.29 3.90 1j1uA1 GLU 19 HB2 0.02 0.01 0.16 -0.04 2.09 2.24 1j1uA1 GLU 19 HB3 0.02 0.11 0.06 -0.04 1.99 2.14 1j1uA1 GLU 19 HG2 0.01 0.06 0.02 -0.04 2.34 2.39 1j1uA1 GLU 19 HG3 0.01 -0.16 0.04 -0.04 2.34 2.19 1j1uA1 LEU 20 H 0.09 0.37 -0.23 -0.55 8.37 8.05 1j1uA1 LEU 20 HA 0.10 0.06 0.30 -0.75 4.35 4.06 1j1uA1 LEU 20 HB2 0.15 -0.01 0.05 -0.04 1.64 1.79 1j1uA1 LEU 20 HB3 0.31 0.04 -0.06 -0.04 1.64 1.88 1j1uA1 LEU 20 HG 0.03 -0.00 -0.12 -0.04 1.64 1.51 1j1uA1 LEU 20 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.76 1j1uA1 LEU 20 HD23 0.18 0.00 -0.09 -0.04 0.89 0.94 1j1uA1 ARG 21 H 0.08 0.64 -0.16 -0.55 8.46 8.48 1j1uA1 ARG 21 HA 0.07 -0.02 0.42 -0.75 4.34 4.06 1j1uA1 ARG 21 HB2 -0.06 0.09 0.18 -0.04 1.90 2.06 1j1uA1 ARG 21 HB3 -0.07 -0.04 0.06 -0.04 1.80 1.71 1j1uA1 ARG 21 HG2 -0.29 -0.07 0.02 -0.04 1.67 1.30 1j1uA1 ARG 21 HG3 -0.27 0.16 0.02 -0.04 1.67 1.54 1j1uA1 ARG 21 HD2 -0.22 -0.03 -0.05 -0.04 3.22 2.88 1j1uA1 ARG 21 HD3 -0.26 -0.00 -0.01 -0.04 3.22 2.91 1j1uA1 GLU 22 H 0.02 0.43 -0.22 -0.55 8.60 8.28 1j1uA1 GLU 22 HA -0.01 -0.01 0.36 -0.75 4.29 3.88 1j1uA1 GLU 22 HB2 0.01 0.09 0.13 -0.04 2.09 2.28 1j1uA1 GLU 22 HB3 -0.00 -0.05 0.05 -0.04 1.99 1.95 1j1uA1 GLU 22 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.24 1j1uA1 GLU 22 HG3 -0.01 0.12 0.04 -0.04 2.34 2.46 1j1uA1 VAL 23 H 0.04 0.51 -0.02 -0.55 8.24 8.22 1j1uA1 VAL 23 HA -0.01 -0.01 0.41 -0.75 4.13 3.77 1j1uA1 VAL 23 HB 0.13 0.06 0.10 -0.04 2.12 2.37 1j1uA1 VAL 23 HG13 0.08 -0.01 -0.15 -0.04 0.97 0.85 1j1uA1 VAL 23 HG23 0.06 0.04 0.06 -0.04 0.95 1.06 1j1uA1 LEU 24 H 0.05 0.54 -0.24 -0.55 8.37 8.18 1j1uA1 LEU 24 HA -0.08 0.10 0.49 -0.75 4.35 4.10 1j1uA1 LEU 24 HB2 0.05 0.06 0.10 -0.04 1.64 1.80 1j1uA1 LEU 24 HB3 0.03 -0.06 0.07 -0.04 1.64 1.65 1j1uA1 LEU 24 HG 0.17 0.14 -0.03 -0.04 1.64 1.88 1j1uA1 LEU 24 HD13 0.20 -0.07 -0.09 -0.04 0.93 0.93 1j1uA1 LEU 24 HD23 0.17 0.00 -0.05 -0.04 0.89 0.98 1j1uA1 LYS 25 H -0.02 0.36 -0.34 -0.55 8.42 7.87 1j1uA1 LYS 25 HA -0.03 0.01 0.40 -0.75 4.32 3.95 1j1uA1 LYS 25 HB2 -0.02 0.11 0.12 -0.04 1.87 2.03 1j1uA1 LYS 25 HB3 -0.02 -0.11 0.10 -0.04 1.79 1.72 1j1uA1 LYS 25 HG2 -0.02 -0.08 0.03 -0.04 1.46 1.36 1j1uA1 LYS 25 HG3 -0.01 0.16 0.10 -0.04 1.46 1.66 1j1uA1 LYS 25 HD2 -0.02 0.03 0.08 -0.04 1.69 1.74 1j1uA1 LYS 25 HD3 -0.02 -0.07 0.03 -0.04 1.68 1.59 1j1uA1 LYS 25 HE2 -0.02 -0.05 -0.00 -0.04 2.99 2.88 1j1uA1 LYS 25 HE3 -0.02 0.07 -0.06 -0.04 2.99 2.94 1j1uA1 LYS 26 H -0.07 0.42 -0.36 -0.55 8.42 7.85 1j1uA1 LYS 26 HA -0.05 -0.04 0.50 -0.75 4.32 3.97 1j1uA1 LYS 26 HB2 -0.11 0.15 0.03 -0.04 1.87 1.90 1j1uA1 LYS 26 HB3 -0.07 -0.13 0.15 -0.04 1.79 1.70 1j1uA1 LYS 26 HG2 -0.04 -0.09 0.01 -0.04 1.46 1.30 1j1uA1 LYS 26 HG3 -0.05 0.14 0.14 -0.04 1.46 1.65 1j1uA1 LYS 26 HD2 -0.04 -0.05 0.08 -0.04 1.69 1.63 1j1uA1 LYS 26 HD3 -0.03 -0.07 0.04 -0.04 1.68 1.57 1j1uA1 LYS 26 HE2 -0.03 -0.07 0.10 -0.04 2.99 2.95 1j1uA1 LYS 26 HE3 -0.08 0.17 0.16 -0.04 2.99 3.19 1j1uA1 ASP 27 H -0.06 0.04 0.21 -0.55 8.40 8.04 1j1uA1 ASP 27 HA -0.07 0.22 0.59 -0.75 4.63 4.61 1j1uA1 ASP 27 HB2 -0.04 -0.07 0.02 -0.04 2.71 2.58 1j1uA1 ASP 27 HB3 -0.04 -0.01 0.10 -0.04 2.70 2.71 1j1uA1 GLU 28 H -0.08 0.05 -0.07 -0.55 8.60 7.95 1j1uA1 GLU 28 HA -0.08 0.22 0.80 -0.75 4.29 4.47 1j1uA1 GLU 28 HB2 -0.05 -0.10 0.09 -0.04 2.09 1.99 1j1uA1 GLU 28 HB3 -0.05 0.00 -0.01 -0.04 1.99 1.88 1j1uA1 GLU 28 HG2 -0.04 0.00 0.05 -0.04 2.34 2.31 1j1uA1 GLU 28 HG3 -0.05 0.15 0.01 -0.04 2.34 2.42 1j1uA1 LYS 29 H -0.14 0.40 0.19 -0.55 8.42 8.33 1j1uA1 LYS 29 HA -0.08 0.05 0.57 -0.75 4.32 4.11 1j1uA1 LYS 29 HB2 -0.28 -0.08 0.07 -0.04 1.87 1.55 1j1uA1 LYS 29 HB3 -0.25 0.16 -0.13 -0.04 1.79 1.53 1j1uA1 LYS 29 HG2 -0.53 0.02 -0.19 -0.04 1.46 0.71 1j1uA1 LYS 29 HG3 -2.05 -0.08 -0.26 -0.04 1.46 -0.97 1j1uA1 LYS 29 HD2 -0.57 0.01 -0.17 -0.04 1.69 0.92 1j1uA1 LYS 29 HD3 -0.33 0.13 -0.25 -0.04 1.68 1.18 1j1uA1 LYS 29 HE2 -0.77 -0.08 -0.24 -0.04 2.99 1.85 1j1uA1 LYS 29 HE3 -0.38 -0.10 -0.00 -0.04 2.99 2.47 1j1uA1 SER 30 H 0.11 0.12 0.26 -0.55 8.46 8.40 1j1uA1 SER 30 HA 0.20 0.32 0.99 -0.75 4.49 5.25 1j1uA1 SER 30 HB2 0.04 0.06 0.05 -0.04 3.95 4.06 1j1uA1 SER 30 HB3 0.02 0.01 -0.08 -0.04 3.93 3.84 1j1uA1 ALA 31 H 0.09 0.63 0.37 -0.55 8.40 8.95 1j1uA1 ALA 31 HA 0.02 0.25 0.94 -0.75 4.34 4.78 1j1uA1 ALA 31 HB3 -0.30 0.01 -0.09 -0.04 1.41 0.98 1j1uA1 TYR 32 H 0.15 0.48 0.40 -0.55 8.29 8.77 1j1uA1 TYR 32 HA -0.11 0.30 0.88 -0.75 4.56 4.88 1j1uA1 TYR 32 HB2 -0.07 0.05 0.14 -0.04 3.06 3.14 1j1uA1 TYR 32 HB3 -0.06 -0.03 -0.17 -0.04 2.98 2.69 1j1uA1 TYR 32 HD2 -0.05 0.05 -0.08 -0.04 7.15 7.03 1j1uA1 TYR 32 HE2 -0.01 -0.04 -0.14 -0.04 6.85 6.61 1j1uA1 ILE 33 H -0.24 0.50 0.40 -0.55 8.25 8.36 1j1uA1 ILE 33 HA -0.83 0.21 0.65 -0.75 4.18 3.46 1j1uA1 ILE 33 HB -0.36 0.07 -0.01 -0.04 1.89 1.54 1j1uA1 ILE 33 HG12 -1.11 -0.02 -0.12 -0.04 1.49 0.19 1j1uA1 ILE 33 HG13 -0.53 0.16 0.24 -0.04 1.21 1.03 1j1uA1 ILE 33 HG23 -0.33 -0.01 -0.10 -0.04 0.93 0.45 1j1uA1 ILE 33 HD13 -0.32 -0.04 -0.14 -0.04 0.88 0.34 1j1uA1 GLY 34 H -0.58 0.25 0.22 -0.55 8.43 7.76 1j1uA1 GLY 34 HA2 -0.16 0.23 1.10 -0.51 4.01 4.68 1j1uA1 GLY 34 HA3 -0.14 -0.05 0.35 -0.51 4.01 3.66 1j1uA1 PHE 35 H 0.09 0.67 0.32 -0.55 8.34 8.87 1j1uA1 PHE 35 HA 0.03 0.22 0.98 -0.75 4.62 5.10 1j1uA1 PHE 35 HB2 0.18 -0.04 -0.01 -0.04 3.15 3.24 1j1uA1 PHE 35 HB3 0.19 0.14 -0.11 -0.04 3.06 3.24 1j1uA1 PHE 35 HD2 0.02 -0.01 -0.07 -0.04 7.28 7.19 1j1uA1 PHE 35 HE2 -0.35 0.01 -0.10 -0.04 7.38 6.90 1j1uA1 PHE 35 HZ -0.19 0.04 -0.08 -0.04 7.32 7.05 1j1uA1 GLU 36 H 0.22 0.18 0.08 -0.55 8.60 8.53 1j1uA1 GLU 36 HA 0.17 0.06 0.65 -0.75 4.29 4.42 1j1uA1 GLU 36 HB2 0.18 0.01 0.08 -0.04 2.09 2.32 1j1uA1 GLU 36 HB3 0.17 0.10 -0.02 -0.04 1.99 2.19 1j1uA1 GLU 36 HG2 0.25 -0.09 -0.12 -0.04 2.34 2.34 1j1uA1 GLU 36 HG3 0.23 -0.04 -0.02 -0.04 2.34 2.47 1j1uA1 PRO 37 HA 0.09 0.03 0.24 -0.51 4.44 4.28 1j1uA1 PRO 37 HB2 0.10 0.01 -0.04 -0.04 2.28 2.31 1j1uA1 PRO 37 HB3 0.09 0.02 -0.20 -0.04 2.02 1.88 1j1uA1 PRO 37 HG2 0.16 0.00 -0.11 -0.04 2.03 2.04 1j1uA1 PRO 37 HG3 0.12 0.01 -0.04 -0.04 2.03 2.09 1j1uA1 PRO 37 HD2 0.14 0.06 0.05 -0.04 3.68 3.89 1j1uA1 PRO 37 HD3 0.15 0.05 0.04 -0.04 3.65 3.85 1j1uA1 SER 38 H -0.02 0.20 0.04 -0.55 8.46 8.13 1j1uA1 SER 38 HA 0.05 0.21 1.00 -0.75 4.49 4.99 1j1uA1 SER 38 HB2 0.10 0.12 -0.14 -0.04 3.95 3.98 1j1uA1 SER 38 HB3 -0.13 -0.04 -0.00 -0.04 3.93 3.72 1j1uA1 GLY 39 H 0.02 0.17 0.10 -0.55 8.43 8.18 1j1uA1 GLY 39 HA2 -0.02 0.06 0.34 -0.51 4.01 3.88 1j1uA1 GLY 39 HA3 -0.00 0.03 0.32 -0.51 4.01 3.85 1j1uA1 LYS 40 H -0.00 0.08 -0.17 -0.55 8.42 7.77 1j1uA1 LYS 40 HA 0.08 0.22 0.90 -0.75 4.32 4.77 1j1uA1 LYS 40 HB2 0.06 -0.03 -0.02 -0.04 1.87 1.83 1j1uA1 LYS 40 HB3 0.04 -0.03 -0.19 -0.04 1.79 1.57 1j1uA1 LYS 40 HG2 0.32 -0.04 -0.07 -0.04 1.46 1.63 1j1uA1 LYS 40 HG3 0.12 0.09 -0.01 -0.04 1.46 1.62 1j1uA1 LYS 40 HD2 0.09 -0.03 -0.22 -0.04 1.69 1.49 1j1uA1 LYS 40 HD3 0.27 -0.00 -0.08 -0.04 1.68 1.82 1j1uA1 LYS 40 HE2 0.06 0.01 -0.05 -0.04 2.99 2.97 1j1uA1 LYS 40 HE3 0.11 -0.01 -0.04 -0.04 2.99 3.02 1j1uA1 ILE 41 H -0.01 0.20 0.08 -0.55 8.25 7.98 1j1uA1 ILE 41 HA -0.66 0.09 0.71 -0.75 4.18 3.57 1j1uA1 ILE 41 HB -0.20 -0.02 0.17 -0.04 1.89 1.80 1j1uA1 ILE 41 HG12 -0.29 0.06 -0.14 -0.04 1.49 1.08 1j1uA1 ILE 41 HG13 -0.62 0.06 -0.00 -0.04 1.21 0.60 1j1uA1 ILE 41 HG23 -0.17 0.01 -0.11 -0.04 0.93 0.63 1j1uA1 ILE 41 HD13 -0.74 0.00 -0.06 -0.04 0.88 0.05 1j1uA1 HIS 42 H -0.02 0.10 0.11 -0.55 8.41 8.06 1j1uA1 HIS 42 HA 0.09 0.27 1.29 -0.75 4.63 5.53 1j1uA1 HIS 42 HB2 0.16 -0.04 0.17 -0.04 3.26 3.52 1j1uA1 HIS 42 HB3 -0.02 0.03 -0.29 -0.04 3.20 2.88 1j1uA1 HIS 42 HD2 -0.61 0.08 -0.12 -0.04 6.97 6.28 1j1uA1 HIS 42 HE1 -0.18 0.05 0.00 -0.04 7.75 7.58 1j1uA1 LEU 43 H 0.28 0.34 0.23 -0.55 8.37 8.67 1j1uA1 LEU 43 HA 0.09 0.13 0.32 -0.75 4.35 4.14 1j1uA1 LEU 43 HB2 0.10 -0.04 0.13 -0.04 1.64 1.79 1j1uA1 LEU 43 HB3 -0.21 0.08 0.05 -0.04 1.64 1.52 1j1uA1 LEU 43 HG -0.00 0.10 0.08 -0.04 1.64 1.78 1j1uA1 LEU 43 HD13 -0.16 0.01 -0.00 -0.04 0.93 0.73 1j1uA1 LEU 43 HD23 -0.44 0.02 -0.07 -0.04 0.89 0.36 1j1uA1 GLY 44 H 0.60 0.04 -0.22 -0.55 8.43 8.31 1j1uA1 GLY 44 HA2 0.16 0.15 0.37 -0.51 4.01 4.18 1j1uA1 GLY 44 HA3 0.17 0.03 0.28 -0.51 4.01 3.99 1j1uA1 HIS 45 H -0.09 0.04 -0.22 -0.55 8.41 7.60 1j1uA1 HIS 45 HA -0.05 0.06 0.41 -0.75 4.63 4.28 1j1uA1 HIS 45 HB2 -0.11 0.14 0.08 -0.04 3.26 3.33 1j1uA1 HIS 45 HB3 -0.19 0.05 -0.04 -0.04 3.20 2.98 1j1uA1 HIS 45 HD2 -1.28 0.03 -0.02 -0.04 6.97 5.66 1j1uA1 HIS 45 HE1 -0.53 0.10 0.08 -0.04 7.75 7.35 1j1uA1 TYR 46 H 0.30 0.39 -0.18 -0.55 8.29 8.25 1j1uA1 TYR 46 HA 0.11 0.03 0.30 -0.75 4.56 4.25 1j1uA1 TYR 46 HB2 0.07 -0.04 0.01 -0.04 3.06 3.06 1j1uA1 TYR 46 HB3 0.17 0.06 0.09 -0.04 2.98 3.26 1j1uA1 TYR 46 HD2 -0.01 -0.08 -0.00 -0.04 7.15 7.01 1j1uA1 TYR 46 HE2 0.10 0.07 -0.03 -0.04 6.85 6.95 1j1uA1 LEU 47 H 0.36 0.63 -0.15 -0.55 8.37 8.67 1j1uA1 LEU 47 HA -0.09 0.11 0.42 -0.75 4.35 4.03 1j1uA1 LEU 47 HB2 0.17 -0.01 0.12 -0.04 1.64 1.88 1j1uA1 LEU 47 HB3 0.03 0.08 0.16 -0.04 1.64 1.87 1j1uA1 LEU 47 HG -0.21 -0.03 -0.16 -0.04 1.64 1.20 1j1uA1 LEU 47 HD13 -0.45 0.02 0.07 -0.04 0.93 0.52 1j1uA1 LEU 47 HD23 -0.46 -0.01 0.01 -0.04 0.89 0.39 1j1uA1 GLN 48 H 0.06 0.34 -0.28 -0.55 8.47 8.04 1j1uA1 GLN 48 HA -0.06 0.07 0.41 -0.75 4.36 4.03 1j1uA1 GLN 48 HB2 0.16 0.05 0.09 -0.04 2.15 2.41 1j1uA1 GLN 48 HB3 -0.02 -0.06 -0.02 -0.04 2.02 1.89 1j1uA1 GLN 48 HG2 -0.04 0.01 -0.07 -0.04 2.40 2.26 1j1uA1 GLN 48 HG3 0.04 0.21 0.06 -0.04 2.39 2.66 1j1uA1 GLN 48 HE21 -0.04 -0.21 0.02 -0.04 6.97 6.69 1j1uA1 GLN 48 HE22 0.08 0.03 -0.05 -0.04 7.69 7.70 1j1uA1 ILE 49 H 0.07 0.67 -0.01 -0.55 8.25 8.43 1j1uA1 ILE 49 HA -0.04 -0.03 0.34 -0.75 4.18 3.70 1j1uA1 ILE 49 HB 0.19 0.07 0.09 -0.04 1.89 2.20 1j1uA1 ILE 49 HG12 -0.22 0.07 -0.05 -0.04 1.49 1.25 1j1uA1 ILE 49 HG13 -0.15 -0.04 -0.07 -0.04 1.21 0.91 1j1uA1 ILE 49 HG23 0.12 0.01 -0.14 -0.04 0.93 0.88 1j1uA1 ILE 49 HD13 -0.43 -0.02 -0.11 -0.04 0.88 0.28 1j1uA1 LYS 50 H -0.04 0.68 -0.23 -0.55 8.42 8.27 1j1uA1 LYS 50 HA -0.04 0.02 0.39 -0.75 4.32 3.94 1j1uA1 LYS 50 HB2 -0.19 0.15 0.18 -0.04 1.87 1.97 1j1uA1 LYS 50 HB3 -0.14 -0.00 0.01 -0.04 1.79 1.61 1j1uA1 LYS 50 HG2 -0.16 -0.02 0.04 -0.04 1.46 1.28 1j1uA1 LYS 50 HG3 -0.30 -0.04 0.02 -0.04 1.46 1.10 1j1uA1 LYS 50 HD2 -0.51 -0.02 -0.01 -0.04 1.69 1.11 1j1uA1 LYS 50 HD3 -0.91 -0.07 -0.13 -0.04 1.68 0.52 1j1uA1 LYS 50 HE2 -0.46 -0.06 0.01 -0.04 2.99 2.45 1j1uA1 LYS 50 HE3 -0.25 0.01 0.05 -0.04 2.99 2.75 1j1uA1 LYS 51 H -0.08 0.32 -0.34 -0.55 8.42 7.76 1j1uA1 LYS 51 HA -0.10 0.11 0.42 -0.75 4.32 3.99 1j1uA1 LYS 51 HB2 -0.11 0.07 0.09 -0.04 1.87 1.87 1j1uA1 LYS 51 HB3 -0.10 0.04 0.12 -0.04 1.79 1.80 1j1uA1 LYS 51 HG2 -0.13 -0.08 -0.08 -0.04 1.46 1.13 1j1uA1 LYS 51 HG3 -0.14 -0.09 -0.20 -0.04 1.46 0.99 1j1uA1 LYS 51 HD2 -0.14 0.05 0.01 -0.04 1.69 1.57 1j1uA1 LYS 51 HD3 -0.12 -0.12 0.13 -0.04 1.68 1.53 1j1uA1 LYS 51 HE2 -0.11 -0.07 -0.03 -0.04 2.99 2.74 1j1uA1 LYS 51 HE3 -0.12 -0.07 -0.11 -0.04 2.99 2.65 1j1uA1 MET 52 H -0.07 0.50 -0.15 -0.55 8.47 8.20 1j1uA1 MET 52 HA -0.13 -0.01 0.29 -0.75 4.52 3.93 1j1uA1 MET 52 HB2 -0.06 0.15 -0.01 -0.04 2.15 2.19 1j1uA1 MET 52 HB3 -0.08 -0.06 -0.13 -0.04 2.03 1.72 1j1uA1 MET 52 HG2 -0.10 0.12 -0.10 -0.04 2.63 2.51 1j1uA1 MET 52 HG3 -0.13 -0.08 -0.14 -0.04 2.56 2.17 1j1uA1 MET 52 HE3 -0.15 0.00 -0.28 -0.04 2.10 1.63 1j1uA1 ILE 53 H -0.03 0.52 -0.27 -0.55 8.25 7.91 1j1uA1 ILE 53 HA 0.00 0.01 0.58 -0.75 4.18 4.02 1j1uA1 ILE 53 HB -0.00 0.16 0.14 -0.04 1.89 2.15 1j1uA1 ILE 53 HG12 0.04 0.00 -0.04 -0.04 1.49 1.45 1j1uA1 ILE 53 HG13 0.03 -0.03 -0.06 -0.04 1.21 1.11 1j1uA1 ILE 53 HG23 0.02 -0.01 -0.06 -0.04 0.93 0.84 1j1uA1 ILE 53 HD13 0.08 -0.02 -0.23 -0.04 0.88 0.67 1j1uA1 ASP 54 H -0.05 0.55 -0.15 -0.55 8.40 8.21 1j1uA1 ASP 54 HA -0.01 -0.01 0.31 -0.75 4.63 4.16 1j1uA1 ASP 54 HB2 -0.08 0.17 0.15 -0.04 2.71 2.91 1j1uA1 ASP 54 HB3 -0.05 -0.07 -0.13 -0.04 2.70 2.40 1j1uA1 LEU 55 H -0.09 0.45 -0.26 -0.55 8.37 7.93 1j1uA1 LEU 55 HA -0.04 0.01 0.30 -0.75 4.35 3.87 1j1uA1 LEU 55 HB2 -0.19 0.10 0.04 -0.04 1.64 1.55 1j1uA1 LEU 55 HB3 -0.52 -0.08 -0.14 -0.04 1.64 0.87 1j1uA1 LEU 55 HG -0.22 0.13 -0.02 -0.04 1.64 1.48 1j1uA1 LEU 55 HD13 -0.31 -0.04 -0.15 -0.04 0.93 0.39 1j1uA1 LEU 55 HD23 -0.71 -0.02 -0.11 -0.04 0.89 0.00 1j1uA1 GLN 56 H -0.00 0.55 -0.21 -0.55 8.47 8.25 1j1uA1 GLN 56 HA 0.10 0.26 0.46 -0.75 4.36 4.43 1j1uA1 GLN 56 HB2 0.02 0.04 0.18 -0.04 2.15 2.35 1j1uA1 GLN 56 HB3 0.03 0.07 0.18 -0.04 2.02 2.25 1j1uA1 GLN 56 HG2 0.04 -0.06 0.00 -0.04 2.40 2.34 1j1uA1 GLN 56 HG3 0.04 0.07 0.15 -0.04 2.39 2.61 1j1uA1 GLN 56 HE21 0.03 0.51 0.26 -0.04 6.97 7.73 1j1uA1 GLN 56 HE22 0.02 -0.16 0.16 -0.04 7.69 7.67 1j1uA1 ASN 57 H 0.03 0.82 -0.16 -0.55 8.53 8.68 1j1uA1 ASN 57 HA 0.03 -0.03 0.39 -0.75 4.76 4.40 1j1uA1 ASN 57 HB2 0.02 0.13 0.10 -0.04 2.88 3.09 1j1uA1 ASN 57 HB3 0.02 -0.11 0.08 -0.04 2.79 2.74 1j1uA1 ASN 57 HD21 0.02 -0.05 -0.06 -0.04 7.03 6.91 1j1uA1 ASN 57 HD22 0.01 -0.03 -0.08 -0.04 7.74 7.61 1j1uA1 ALA 58 H 0.11 0.33 -0.65 -0.55 8.40 7.64 1j1uA1 ALA 58 HA 0.06 0.11 0.92 -0.75 4.34 4.67 1j1uA1 ALA 58 HB3 0.17 -0.04 0.10 -0.04 1.41 1.60 1j1uA1 GLY 59 H 0.07 0.58 -0.28 -0.55 8.43 8.25 1j1uA1 GLY 59 HA2 -0.00 -0.05 0.30 -0.51 4.01 3.75 1j1uA1 GLY 59 HA3 -0.06 0.15 0.76 -0.51 4.01 4.36 1j1uA1 PHE 60 H 0.30 0.45 -0.07 -0.55 8.34 8.47 1j1uA1 PHE 60 HA -0.02 0.17 0.51 -0.75 4.62 4.53 1j1uA1 PHE 60 HB2 -0.02 0.05 -0.35 -0.04 3.15 2.79 1j1uA1 PHE 60 HB3 -0.02 -0.03 -0.30 -0.04 3.06 2.66 1j1uA1 PHE 60 HD2 -0.02 0.03 -0.37 -0.04 7.28 6.88 1j1uA1 PHE 60 HE2 -0.01 -0.03 -0.15 -0.04 7.38 7.15 1j1uA1 PHE 60 HZ -0.01 -0.05 -0.17 -0.04 7.32 7.05 1j1uA1 ASP 61 H 0.09 0.60 0.46 -0.55 8.40 9.00 1j1uA1 ASP 61 HA 0.04 0.08 0.70 -0.75 4.63 4.69 1j1uA1 ASP 61 HB2 0.03 -0.04 0.20 -0.04 2.71 2.86 1j1uA1 ASP 61 HB3 0.01 -0.05 0.04 -0.04 2.70 2.66 1j1uA1 ILE 62 H 0.01 0.15 0.24 -0.55 8.25 8.09 1j1uA1 ILE 62 HA 0.00 0.29 0.90 -0.75 4.18 4.62 1j1uA1 ILE 62 HB -0.05 -0.05 0.06 -0.04 1.89 1.81 1j1uA1 ILE 62 HG12 0.02 0.10 -0.07 -0.04 1.49 1.50 1j1uA1 ILE 62 HG13 -0.02 0.05 -0.07 -0.04 1.21 1.13 1j1uA1 ILE 62 HG23 -0.09 -0.02 -0.28 -0.04 0.93 0.49 1j1uA1 ILE 62 HD13 -0.02 -0.02 -0.29 -0.04 0.88 0.51 1j1uA1 ILE 63 H -0.00 0.59 0.43 -0.55 8.25 8.72 1j1uA1 ILE 63 HA -0.07 0.22 1.02 -0.75 4.18 4.60 1j1uA1 ILE 63 HB 0.07 0.01 0.12 -0.04 1.89 2.05 1j1uA1 ILE 63 HG12 -0.02 -0.01 -0.04 -0.04 1.49 1.38 1j1uA1 ILE 63 HG13 -0.01 -0.01 -0.37 -0.04 1.21 0.78 1j1uA1 ILE 63 HG23 0.04 -0.02 -0.21 -0.04 0.93 0.70 1j1uA1 ILE 63 HD13 -0.06 -0.01 -0.10 -0.04 0.88 0.68 1j1uA1 ILE 64 H -0.19 0.64 0.23 -0.55 8.25 8.38 1j1uA1 ILE 64 HA -0.09 0.20 0.94 -0.75 4.18 4.48 1j1uA1 ILE 64 HB -0.42 -0.06 0.06 -0.04 1.89 1.43 1j1uA1 ILE 64 HG12 -0.43 -0.02 -0.38 -0.04 1.49 0.63 1j1uA1 ILE 64 HG13 -0.39 0.03 -0.20 -0.04 1.21 0.62 1j1uA1 ILE 64 HG23 0.23 -0.01 -0.19 -0.04 0.93 0.91 1j1uA1 ILE 64 HD13 -0.14 0.04 -0.14 -0.04 0.88 0.60 1j1uA1 LEU 65 H 0.03 0.75 0.38 -0.55 8.37 8.98 1j1uA1 LEU 65 HA 0.11 0.26 1.02 -0.75 4.35 4.99 1j1uA1 LEU 65 HB2 0.30 0.08 -0.06 -0.04 1.64 1.92 1j1uA1 LEU 65 HB3 0.18 -0.06 0.16 -0.04 1.64 1.87 1j1uA1 LEU 65 HG 0.10 -0.14 -0.47 -0.04 1.64 1.09 1j1uA1 LEU 65 HD13 0.24 0.05 -0.17 -0.04 0.93 1.00 1j1uA1 LEU 65 HD23 0.22 -0.00 -0.10 -0.04 0.89 0.96 1j1uA1 LEU 66 H -0.02 0.84 0.34 -0.55 8.37 8.98 1j1uA1 LEU 66 HA 0.12 0.18 0.64 -0.75 4.35 4.53 1j1uA1 LEU 66 HB2 -0.64 -0.15 0.17 -0.04 1.64 0.98 1j1uA1 LEU 66 HB3 -0.17 -0.01 0.05 -0.04 1.64 1.48 1j1uA1 LEU 66 HG -0.04 0.07 -0.09 -0.04 1.64 1.54 1j1uA1 LEU 66 HD13 -0.48 0.01 -0.15 -0.04 0.93 0.26 1j1uA1 LEU 66 HD23 0.21 0.03 -0.12 -0.04 0.89 0.97 1j1uA1 ALA 67 H 0.12 0.93 0.24 -0.55 8.40 9.14 1j1uA1 ALA 67 HA 0.08 -0.07 0.42 -0.75 4.34 4.02 1j1uA1 ALA 67 HB3 0.03 0.02 -0.10 -0.04 1.41 1.32 1j1uA1 ASP 68 H 0.13 0.24 0.32 -0.55 8.40 8.54 1j1uA1 ASP 68 HA 0.14 0.17 0.24 -0.75 4.63 4.42 1j1uA1 ASP 68 HB2 0.08 0.05 0.00 -0.04 2.71 2.80 1j1uA1 ASP 68 HB3 0.27 0.11 0.02 -0.04 2.70 3.05 1j1uA1 LEU 69 H 0.02 0.03 -0.02 -0.55 8.37 7.85 1j1uA1 LEU 69 HA 0.06 0.13 0.41 -0.75 4.35 4.19 1j1uA1 LEU 69 HB2 -0.10 -0.01 -0.01 -0.04 1.64 1.47 1j1uA1 LEU 69 HB3 -0.06 0.11 -0.04 -0.04 1.64 1.61 1j1uA1 LEU 69 HG -0.10 -0.18 -0.02 -0.04 1.64 1.30 1j1uA1 LEU 69 HD13 -0.16 0.04 -0.14 -0.04 0.93 0.63 1j1uA1 LEU 69 HD23 -0.11 0.03 -0.05 -0.04 0.89 0.72 1j1uA1 HIS 70 H 0.13 0.01 -0.34 -0.55 8.41 7.67 1j1uA1 HIS 70 HA -0.09 0.10 0.41 -0.75 4.63 4.30 1j1uA1 HIS 70 HB2 -0.08 0.00 0.02 -0.04 3.26 3.16 1j1uA1 HIS 70 HB3 -0.27 0.08 -0.11 -0.04 3.20 2.86 1j1uA1 HIS 70 HD2 -2.30 0.03 -0.06 -0.04 6.97 4.60 1j1uA1 HIS 70 HE1 -0.02 0.08 -0.28 -0.04 7.75 7.48 1j1uA1 ALA 71 H 0.19 0.48 -0.14 -0.55 8.40 8.39 1j1uA1 ALA 71 HA 0.21 0.10 0.36 -0.75 4.34 4.26 1j1uA1 ALA 71 HB3 0.16 0.01 0.04 -0.04 1.41 1.58 1j1uA1 TYR 72 H 0.25 0.46 -0.27 -0.55 8.29 8.18 1j1uA1 TYR 72 HA 0.04 0.05 0.41 -0.75 4.56 4.31 1j1uA1 TYR 72 HB2 0.02 -0.00 0.10 -0.04 3.06 3.14 1j1uA1 TYR 72 HB3 0.01 0.13 0.21 -0.04 2.98 3.29 1j1uA1 TYR 72 HD2 0.01 0.13 0.05 -0.04 7.15 7.29 1j1uA1 TYR 72 HE2 0.00 -0.02 0.03 -0.04 6.85 6.82 1j1uA1 LEU 73 H 0.15 0.65 -0.08 -0.55 8.37 8.54 1j1uA1 LEU 73 HA -0.12 -0.02 0.47 -0.75 4.35 3.93 1j1uA1 LEU 73 HB2 0.17 0.08 0.12 -0.04 1.64 1.96 1j1uA1 LEU 73 HB3 0.11 -0.01 0.03 -0.04 1.64 1.73 1j1uA1 LEU 73 HG 0.08 0.08 0.06 -0.04 1.64 1.82 1j1uA1 LEU 73 HD13 -0.11 -0.03 -0.12 -0.04 0.93 0.63 1j1uA1 LEU 73 HD23 0.03 -0.02 0.03 -0.04 0.89 0.90 1j1uA1 ASN 74 H 0.16 0.37 -0.54 -0.55 8.53 7.97 1j1uA1 ASN 74 HA 0.01 0.10 0.73 -0.75 4.76 4.85 1j1uA1 ASN 74 HB2 0.30 0.01 0.02 -0.04 2.88 3.17 1j1uA1 ASN 74 HB3 0.17 -0.01 0.11 -0.04 2.79 3.02 1j1uA1 ASN 74 HD21 -0.09 0.41 0.07 -0.04 7.03 7.38 1j1uA1 ASN 74 HD22 0.06 -0.07 0.00 -0.04 7.74 7.69 1j1uA1 GLN 75 H -0.06 0.32 -0.60 -0.55 8.47 7.58 1j1uA1 GLN 75 HA -0.07 -0.02 0.34 -0.75 4.36 3.85 1j1uA1 GLN 75 HB2 -0.01 0.17 -0.19 -0.04 2.15 2.08 1j1uA1 GLN 75 HB3 -0.02 -0.05 0.18 -0.04 2.02 2.08 1j1uA1 GLN 75 HG2 -0.07 -0.02 0.02 -0.04 2.40 2.29 1j1uA1 GLN 75 HG3 -0.05 0.04 -0.17 -0.04 2.39 2.17 1j1uA1 GLN 75 HE21 -0.03 -0.02 -0.04 -0.04 6.97 6.84 1j1uA1 GLN 75 HE22 -0.04 -0.03 -0.00 -0.04 7.69 7.58 1j1uA1 LYS 76 H 0.05 0.46 -0.06 -0.55 8.42 8.32 1j1uA1 LYS 76 HA 0.04 0.24 0.80 -0.75 4.32 4.65 1j1uA1 LYS 76 HB2 0.11 -0.10 -0.16 -0.04 1.87 1.68 1j1uA1 LYS 76 HB3 0.08 -0.05 0.08 -0.04 1.79 1.85 1j1uA1 LYS 76 HG2 0.10 0.11 -0.11 -0.04 1.46 1.52 1j1uA1 LYS 76 HG3 0.11 -0.06 -0.02 -0.04 1.46 1.44 1j1uA1 LYS 76 HD2 0.06 -0.08 0.01 -0.04 1.69 1.64 1j1uA1 LYS 76 HD3 0.05 0.17 -0.21 -0.04 1.68 1.64 1j1uA1 LYS 76 HE2 0.08 -0.07 -0.01 -0.04 2.99 2.95 1j1uA1 LYS 76 HE3 0.05 -0.04 0.01 -0.04 2.99 2.97 1j1uA1 GLY 77 H 0.05 0.15 -0.14 -0.55 8.43 7.94 1j1uA1 GLY 77 HA2 0.06 0.05 0.18 -0.51 4.01 3.79 1j1uA1 GLY 77 HA3 0.07 0.15 0.82 -0.51 4.01 4.54 1j1uA1 GLU 78 H 0.08 0.15 0.16 -0.55 8.60 8.45 1j1uA1 GLU 78 HA 0.22 0.19 0.68 -0.75 4.29 4.63 1j1uA1 GLU 78 HB2 0.04 -0.05 0.12 -0.04 2.09 2.15 1j1uA1 GLU 78 HB3 0.03 -0.05 0.07 -0.04 1.99 2.00 1j1uA1 GLU 78 HG2 0.07 -0.00 -0.01 -0.04 2.34 2.36 1j1uA1 GLU 78 HG3 0.04 0.06 0.03 -0.04 2.34 2.44 1j1uA1 LEU 79 H -0.10 0.23 0.17 -0.55 8.37 8.12 1j1uA1 LEU 79 HA -0.02 0.10 0.19 -0.75 4.35 3.86 1j1uA1 LEU 79 HB2 -0.20 0.03 0.10 -0.04 1.64 1.52 1j1uA1 LEU 79 HB3 -0.15 0.02 -0.08 -0.04 1.64 1.39 1j1uA1 LEU 79 HG -0.78 0.05 0.06 -0.04 1.64 0.92 1j1uA1 LEU 79 HD13 -0.36 0.02 -0.01 -0.04 0.93 0.54 1j1uA1 LEU 79 HD23 -0.11 -0.01 -0.10 -0.04 0.89 0.63 1j1uA1 ASP 80 H -0.04 0.10 -0.18 -0.55 8.40 7.73 1j1uA1 ASP 80 HA -0.05 0.11 0.53 -0.75 4.63 4.47 1j1uA1 ASP 80 HB2 -0.03 0.08 0.01 -0.04 2.71 2.72 1j1uA1 ASP 80 HB3 -0.04 0.04 0.07 -0.04 2.70 2.73 1j1uA1 GLU 81 H 0.01 0.11 -0.15 -0.55 8.60 8.03 1j1uA1 GLU 81 HA 0.00 0.10 0.48 -0.75 4.29 4.12 1j1uA1 GLU 81 HB2 0.01 0.06 0.04 -0.04 2.09 2.17 1j1uA1 GLU 81 HB3 0.01 0.01 0.08 -0.04 1.99 2.05 1j1uA1 GLU 81 HG2 0.04 0.20 0.18 -0.04 2.34 2.72 1j1uA1 GLU 81 HG3 0.04 0.14 0.00 -0.04 2.34 2.48 1j1uA1 ILE 82 H 0.04 0.50 -0.23 -0.55 8.25 8.01 1j1uA1 ILE 82 HA 0.07 0.09 0.26 -0.75 4.18 3.85 1j1uA1 ILE 82 HB 0.07 0.02 0.02 -0.04 1.89 1.95 1j1uA1 ILE 82 HG12 0.11 0.06 -0.22 -0.04 1.49 1.39 1j1uA1 ILE 82 HG13 0.09 0.01 -0.28 -0.04 1.21 1.00 1j1uA1 ILE 82 HG23 0.13 0.01 -0.13 -0.04 0.93 0.89 1j1uA1 ILE 82 HD13 0.20 -0.03 -0.50 -0.04 0.88 0.50 1j1uA1 ARG 83 H 0.01 0.62 -0.16 -0.55 8.46 8.38 1j1uA1 ARG 83 HA 0.17 -0.02 0.36 -0.75 4.34 4.09 1j1uA1 ARG 83 HB2 -0.09 0.12 0.15 -0.04 1.90 2.03 1j1uA1 ARG 83 HB3 -0.22 -0.00 -0.00 -0.04 1.80 1.54 1j1uA1 ARG 83 HG2 -0.45 -0.05 0.03 -0.04 1.67 1.16 1j1uA1 ARG 83 HG3 -0.03 -0.10 0.02 -0.04 1.67 1.52 1j1uA1 ARG 83 HD2 -0.11 0.14 -0.09 -0.04 3.22 3.12 1j1uA1 ARG 83 HD3 -0.20 0.03 -0.02 -0.04 3.22 2.99 1j1uA1 LYS 84 H 0.01 0.46 -0.19 -0.55 8.42 8.15 1j1uA1 LYS 84 HA 0.02 0.04 0.48 -0.75 4.32 4.10 1j1uA1 LYS 84 HB2 -0.01 0.03 0.13 -0.04 1.87 1.98 1j1uA1 LYS 84 HB3 0.01 0.11 0.14 -0.04 1.79 2.01 1j1uA1 LYS 84 HG2 0.00 -0.01 -0.20 -0.04 1.46 1.21 1j1uA1 LYS 84 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.44 1j1uA1 LYS 84 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.61 1j1uA1 LYS 84 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 1j1uA1 LYS 84 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 1j1uA1 LYS 84 HE3 -0.04 0.01 -0.07 -0.04 2.99 2.85 1j1uA1 ILE 85 H 0.05 0.64 -0.14 -0.55 8.25 8.25 1j1uA1 ILE 85 HA 0.07 0.06 0.47 -0.75 4.18 4.03 1j1uA1 ILE 85 HB 0.06 0.10 0.03 -0.04 1.89 2.03 1j1uA1 ILE 85 HG12 -0.02 -0.01 -0.02 -0.04 1.49 1.40 1j1uA1 ILE 85 HG13 0.01 0.12 0.04 -0.04 1.21 1.34 1j1uA1 ILE 85 HG23 0.07 -0.03 -0.45 -0.04 0.93 0.47 1j1uA1 ILE 85 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.71 1j1uA1 GLY 86 H 0.12 0.44 -0.32 -0.55 8.43 8.13 1j1uA1 GLY 86 HA2 0.06 -0.06 0.31 -0.51 4.01 3.81 1j1uA1 GLY 86 HA3 0.23 0.02 0.28 -0.51 4.01 4.03 1j1uA1 ASP 87 H 0.14 0.51 -0.17 -0.55 8.40 8.33 1j1uA1 ASP 87 HA 0.06 0.02 0.46 -0.75 4.63 4.41 1j1uA1 ASP 87 HB2 0.13 -0.02 0.13 -0.04 2.71 2.90 1j1uA1 ASP 87 HB3 0.07 0.12 0.19 -0.04 2.70 3.04 1j1uA1 TYR 88 H 0.12 0.43 -0.18 -0.55 8.29 8.11 1j1uA1 TYR 88 HA -0.11 0.03 0.37 -0.75 4.56 4.09 1j1uA1 TYR 88 HB2 -0.07 -0.01 0.13 -0.04 3.06 3.06 1j1uA1 TYR 88 HB3 -0.09 0.18 0.22 -0.04 2.98 3.25 1j1uA1 TYR 88 HD2 -0.12 0.04 0.02 -0.04 7.15 7.05 1j1uA1 TYR 88 HE2 -0.11 0.01 -0.01 -0.04 6.85 6.69 1j1uA1 ASN 89 H -0.14 0.55 -0.17 -0.55 8.53 8.21 1j1uA1 ASN 89 HA -0.85 -0.02 0.30 -0.75 4.76 3.44 1j1uA1 ASN 89 HB2 -0.24 0.14 0.17 -0.04 2.88 2.91 1j1uA1 ASN 89 HB3 -0.73 -0.06 -0.01 -0.04 2.79 1.95 1j1uA1 ASN 89 HD21 0.02 0.52 0.02 -0.04 7.03 7.55 1j1uA1 ASN 89 HD22 -0.24 -0.12 -0.08 -0.04 7.74 7.27 1j1uA1 LYS 90 H -0.29 0.56 -0.16 -0.55 8.42 7.97 1j1uA1 LYS 90 HA -0.35 -0.04 0.27 -0.75 4.32 3.46 1j1uA1 LYS 90 HB2 -0.23 -0.07 0.09 -0.04 1.87 1.62 1j1uA1 LYS 90 HB3 -0.24 0.21 0.16 -0.04 1.79 1.87 1j1uA1 LYS 90 HG2 -0.54 0.04 -0.29 -0.04 1.46 0.62 1j1uA1 LYS 90 HG3 -1.41 -0.04 0.01 -0.04 1.46 -0.02 1j1uA1 LYS 90 HD2 -0.13 -0.07 -0.00 -0.04 1.69 1.45 1j1uA1 LYS 90 HD3 -0.14 0.02 0.00 -0.04 1.68 1.52 1j1uA1 LYS 90 HE2 -0.19 0.03 -0.01 -0.04 2.99 2.79 1j1uA1 LYS 90 HE3 -0.29 0.00 0.04 -0.04 2.99 2.70 1j1uA1 LYS 91 H -0.34 0.42 -0.28 -0.55 8.42 7.67 1j1uA1 LYS 91 HA -0.22 0.02 0.49 -0.75 4.32 3.86 1j1uA1 LYS 91 HB2 -0.23 0.09 0.22 -0.04 1.87 1.91 1j1uA1 LYS 91 HB3 -0.17 0.01 0.05 -0.04 1.79 1.64 1j1uA1 LYS 91 HG2 -0.07 -0.03 0.04 -0.04 1.46 1.36 1j1uA1 LYS 91 HG3 -0.11 0.00 0.07 -0.04 1.46 1.38 1j1uA1 LYS 91 HD2 -0.17 -0.06 -0.01 -0.04 1.69 1.41 1j1uA1 LYS 91 HD3 -0.08 0.02 -0.03 -0.04 1.68 1.55 1j1uA1 LYS 91 HE2 -0.05 -0.06 -0.00 -0.04 2.99 2.84 1j1uA1 LYS 91 HE3 -0.05 -0.00 0.00 -0.04 2.99 2.90 1j1uA1 VAL 92 H -0.60 0.53 -0.07 -0.55 8.24 7.54 1j1uA1 VAL 92 HA -0.27 0.07 0.28 -0.75 4.13 3.46 1j1uA1 VAL 92 HB -0.76 0.11 0.18 -0.04 2.12 1.61 1j1uA1 VAL 92 HG13 -0.22 -0.03 -0.14 -0.04 0.97 0.54 1j1uA1 VAL 92 HG23 -0.78 0.04 -0.00 -0.04 0.95 0.16 1j1uA1 PHE 93 H -0.53 0.54 -0.07 -0.55 8.34 7.73 1j1uA1 PHE 93 HA -0.00 -0.02 0.27 -0.75 4.62 4.11 1j1uA1 PHE 93 HB2 0.10 0.12 0.06 -0.04 3.15 3.38 1j1uA1 PHE 93 HB3 0.23 -0.01 -0.05 -0.04 3.06 3.18 1j1uA1 PHE 93 HD2 0.12 -0.00 -0.15 -0.04 7.28 7.21 1j1uA1 PHE 93 HE2 -0.17 -0.08 -0.13 -0.04 7.38 6.96 1j1uA1 PHE 93 HZ -0.73 -0.07 -0.08 -0.04 7.32 6.41 1j1uA1 GLU 94 H -0.09 0.53 -0.22 -0.55 8.60 8.28 1j1uA1 GLU 94 HA 0.12 0.22 0.58 -0.75 4.29 4.45 1j1uA1 GLU 94 HB2 -0.11 0.08 0.20 -0.04 2.09 2.21 1j1uA1 GLU 94 HB3 -0.02 -0.06 0.04 -0.04 1.99 1.91 1j1uA1 GLU 94 HG2 0.06 0.08 0.13 -0.04 2.34 2.56 1j1uA1 GLU 94 HG3 -0.31 0.09 0.12 -0.04 2.34 2.19 1j1uA1 ALA 95 H -0.06 0.51 -0.15 -0.55 8.40 8.15 1j1uA1 ALA 95 HA -0.02 0.02 0.38 -0.75 4.34 3.97 1j1uA1 ALA 95 HB3 -0.08 0.03 0.09 -0.04 1.41 1.41 1j1uA1 MET 96 H 0.05 0.32 -0.39 -0.55 8.47 7.91 1j1uA1 MET 96 HA 0.03 0.05 0.50 -0.75 4.52 4.35 1j1uA1 MET 96 HB2 0.19 0.09 0.03 -0.04 2.15 2.41 1j1uA1 MET 96 HB3 0.29 -0.04 0.07 -0.04 2.03 2.31 1j1uA1 MET 96 HG2 -0.22 -0.04 -0.04 -0.04 2.63 2.29 1j1uA1 MET 96 HG3 -0.01 0.27 -0.05 -0.04 2.56 2.73 1j1uA1 MET 96 HE3 -0.03 -0.04 -0.15 -0.04 2.10 1.83 1j1uA1 GLY 97 H 0.07 0.48 -0.66 -0.55 8.43 7.78 1j1uA1 GLY 97 HA2 0.06 0.01 0.23 -0.51 4.01 3.80 1j1uA1 GLY 97 HA3 0.08 0.10 0.64 -0.51 4.01 4.32 1j1uA1 LEU 98 H 0.14 0.40 0.03 -0.55 8.37 8.40 1j1uA1 LEU 98 HA 0.09 0.21 0.92 -0.75 4.35 4.81 1j1uA1 LEU 98 HB2 0.11 0.02 -0.12 -0.04 1.64 1.60 1j1uA1 LEU 98 HB3 0.23 0.01 -0.05 -0.04 1.64 1.80 1j1uA1 LEU 98 HG 0.08 -0.08 -0.60 -0.04 1.64 1.00 1j1uA1 LEU 98 HD13 0.01 0.01 -0.16 -0.04 0.93 0.75 1j1uA1 LEU 98 HD23 -0.02 -0.03 -0.20 -0.04 0.89 0.59 1j1uA1 LYS 99 H 0.08 0.27 0.12 -0.55 8.42 8.33 1j1uA1 LYS 99 HA 0.19 0.12 0.85 -0.75 4.32 4.73 1j1uA1 LYS 99 HB2 0.08 0.03 0.03 -0.04 1.87 1.96 1j1uA1 LYS 99 HB3 0.06 0.01 0.13 -0.04 1.79 1.95 1j1uA1 LYS 99 HG2 0.09 0.01 -0.10 -0.04 1.46 1.42 1j1uA1 LYS 99 HG3 0.09 -0.01 0.06 -0.04 1.46 1.56 1j1uA1 LYS 99 HD2 0.05 0.01 -0.00 -0.04 1.69 1.70 1j1uA1 LYS 99 HD3 0.05 0.00 -0.02 -0.04 1.68 1.66 1j1uA1 LYS 99 HE2 0.05 -0.01 -0.00 -0.04 2.99 2.99 1j1uA1 LYS 99 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.95 1j1uA1 ALA 100 H 0.25 0.30 0.15 -0.55 8.40 8.56 1j1uA1 ALA 100 HA -0.02 0.14 0.58 -0.75 4.34 4.28 1j1uA1 ALA 100 HB3 -0.27 0.05 -0.31 -0.04 1.41 0.84 1j1uA1 LYS 101 H -0.09 0.61 0.29 -0.55 8.42 8.68 1j1uA1 LYS 101 HA 0.05 0.07 0.65 -0.75 4.32 4.33 1j1uA1 LYS 101 HB2 -0.00 0.03 0.14 -0.04 1.87 1.99 1j1uA1 LYS 101 HB3 -0.04 0.04 0.30 -0.04 1.79 2.05 1j1uA1 LYS 101 HG2 0.03 -0.04 -0.21 -0.04 1.46 1.19 1j1uA1 LYS 101 HG3 0.03 0.00 -0.01 -0.04 1.46 1.45 1j1uA1 LYS 101 HD2 -0.01 0.04 -0.02 -0.04 1.69 1.65 1j1uA1 LYS 101 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.57 1j1uA1 LYS 101 HE2 0.02 -0.05 -0.08 -0.04 2.99 2.84 1j1uA1 LYS 101 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 1j1uA1 TYR 102 H 0.26 0.21 0.21 -0.55 8.29 8.42 1j1uA1 TYR 102 HA 0.04 0.20 0.82 -0.75 4.56 4.87 1j1uA1 TYR 102 HB2 0.02 -0.01 0.18 -0.04 3.06 3.22 1j1uA1 TYR 102 HB3 -0.02 -0.06 0.01 -0.04 2.98 2.87 1j1uA1 TYR 102 HD2 0.09 0.01 0.01 -0.04 7.15 7.22 1j1uA1 TYR 102 HE2 0.24 -0.05 -0.03 -0.04 6.85 6.97 1j1uA1 VAL 103 H 0.07 0.68 0.40 -0.55 8.24 8.83 1j1uA1 VAL 103 HA 0.13 0.17 0.95 -0.75 4.13 4.63 1j1uA1 VAL 103 HB 0.18 -0.06 -0.01 -0.04 2.12 2.18 1j1uA1 VAL 103 HG13 0.27 0.03 -0.11 -0.04 0.97 1.12 1j1uA1 VAL 103 HG23 0.08 0.05 -0.27 -0.04 0.95 0.77 1j1uA1 TYR 104 H 0.25 0.20 0.18 -0.55 8.29 8.37 1j1uA1 TYR 104 HA 0.07 0.26 0.87 -0.75 4.56 5.01 1j1uA1 TYR 104 HB2 0.01 0.04 0.17 -0.04 3.06 3.24 1j1uA1 TYR 104 HB3 -0.02 -0.19 0.10 -0.04 2.98 2.82 1j1uA1 TYR 104 HD2 0.03 -0.05 0.06 -0.04 7.15 7.16 1j1uA1 TYR 104 HE2 0.03 0.03 -0.00 -0.04 6.85 6.87 1j1uA1 GLY 105 H 0.03 0.49 0.33 -0.55 8.43 8.74 1j1uA1 GLY 105 HA2 -0.56 0.18 0.38 -0.51 4.01 3.50 1j1uA1 GLY 105 HA3 -0.22 -0.04 0.37 -0.51 4.01 3.60 1j1uA1 SER 106 H -0.06 0.05 -0.14 -0.55 8.46 7.76 1j1uA1 SER 106 HA -0.27 0.03 0.25 -0.75 4.49 3.75 1j1uA1 SER 106 HB2 -0.12 0.10 0.03 -0.04 3.95 3.92 1j1uA1 SER 106 HB3 -0.12 -0.05 0.05 -0.04 3.93 3.76 1j1uA1 GLU 107 H -0.05 0.42 -0.48 -0.55 8.60 7.94 1j1uA1 GLU 107 HA -0.01 0.05 0.43 -0.75 4.29 4.01 1j1uA1 GLU 107 HB2 0.20 0.11 0.09 -0.04 2.09 2.44 1j1uA1 GLU 107 HB3 0.13 0.03 0.05 -0.04 1.99 2.17 1j1uA1 GLU 107 HG2 0.08 0.02 0.07 -0.04 2.34 2.47 1j1uA1 GLU 107 HG3 0.14 -0.14 0.11 -0.04 2.34 2.41 1j1uA1 PHE 108 H -0.58 0.35 -0.10 -0.55 8.34 7.46 1j1uA1 PHE 108 HA -0.15 0.20 0.95 -0.75 4.62 4.86 1j1uA1 PHE 108 HB2 -0.45 -0.02 0.05 -0.04 3.15 2.69 1j1uA1 PHE 108 HB3 -0.04 0.06 -0.14 -0.04 3.06 2.90 1j1uA1 PHE 108 HD2 -0.59 -0.04 -0.21 -0.04 7.28 6.40 1j1uA1 PHE 108 HE2 -0.06 -0.01 -0.14 -0.04 7.38 7.13 1j1uA1 PHE 108 HZ -0.03 -0.02 -0.09 -0.04 7.32 7.14 1j1uA1 GLN 109 H -0.86 0.51 0.16 -0.55 8.47 7.73 1j1uA1 GLN 109 HA -1.71 0.13 0.43 -0.75 4.36 2.46 1j1uA1 GLN 109 HB2 -0.55 -0.09 -0.18 -0.04 2.15 1.29 1j1uA1 GLN 109 HB3 -0.47 0.00 0.02 -0.04 2.02 1.52 1j1uA1 GLN 109 HG2 -0.97 0.09 -0.05 -0.04 2.40 1.43 1j1uA1 GLN 109 HG3 -1.71 0.06 0.02 -0.04 2.39 0.71 1j1uA1 GLN 109 HE21 0.17 -0.12 -0.08 -0.04 6.97 6.90 1j1uA1 GLN 109 HE22 0.05 0.16 -0.08 -0.04 7.69 7.78 1j1uA1 LEU 110 H -0.25 0.14 -0.59 -0.55 8.37 7.12 1j1uA1 LEU 110 HA -0.08 0.28 1.02 -0.75 4.35 4.81 1j1uA1 LEU 110 HB2 -0.08 0.06 -0.05 -0.04 1.64 1.52 1j1uA1 LEU 110 HB3 -0.05 -0.00 0.12 -0.04 1.64 1.67 1j1uA1 LEU 110 HG -0.16 -0.12 -0.25 -0.04 1.64 1.07 1j1uA1 LEU 110 HD13 -0.08 0.00 -0.03 -0.04 0.93 0.78 1j1uA1 LEU 110 HD23 -0.06 0.05 -0.05 -0.04 0.89 0.78 1j1uA1 ASP 111 H -0.11 0.43 -0.17 -0.55 8.40 7.99 1j1uA1 ASP 111 HA 0.02 0.10 0.54 -0.75 4.63 4.54 1j1uA1 ASP 111 HB2 0.08 0.04 0.10 -0.04 2.71 2.90 1j1uA1 ASP 111 HB3 0.12 -0.14 0.01 -0.04 2.70 2.65 1j1uA1 LYS 112 H 0.05 0.17 0.19 -0.55 8.42 8.28 1j1uA1 LYS 112 HA 0.04 0.11 0.12 -0.75 4.32 3.84 1j1uA1 LYS 112 HB2 0.05 -0.03 0.14 -0.04 1.87 2.00 1j1uA1 LYS 112 HB3 0.04 0.04 0.01 -0.04 1.79 1.84 1j1uA1 LYS 112 HG2 0.03 0.04 0.06 -0.04 1.46 1.55 1j1uA1 LYS 112 HG3 0.03 0.00 0.11 -0.04 1.46 1.57 1j1uA1 LYS 112 HD2 0.03 0.01 0.03 -0.04 1.69 1.72 1j1uA1 LYS 112 HD3 0.04 0.01 0.01 -0.04 1.68 1.69 1j1uA1 LYS 112 HE2 0.03 0.02 0.01 -0.04 2.99 3.00 1j1uA1 LYS 112 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 1j1uA1 ASP 113 H 0.11 0.09 -0.08 -0.55 8.40 7.98 1j1uA1 ASP 113 HA 0.07 0.11 0.47 -0.75 4.63 4.53 1j1uA1 ASP 113 HB2 0.13 0.08 -0.01 -0.04 2.71 2.86 1j1uA1 ASP 113 HB3 0.09 0.02 0.07 -0.04 2.70 2.84 1j1uA1 TYR 114 H 0.25 0.05 -0.30 -0.55 8.29 7.74 1j1uA1 TYR 114 HA 0.12 0.10 0.41 -0.75 4.56 4.44 1j1uA1 TYR 114 HB2 -0.20 0.01 0.07 -0.04 3.06 2.90 1j1uA1 TYR 114 HB3 -0.08 0.09 0.05 -0.04 2.98 3.00 1j1uA1 TYR 114 HD2 -0.23 0.05 -0.20 -0.04 7.15 6.72 1j1uA1 TYR 114 HE2 0.06 -0.00 -0.17 -0.04 6.85 6.71 1j1uA1 THR 115 H 0.13 0.65 -0.19 -0.55 8.28 8.33 1j1uA1 THR 115 HA -0.14 -0.00 0.34 -0.75 4.39 3.83 1j1uA1 THR 115 HB -0.04 0.06 0.01 -0.04 4.32 4.31 1j1uA1 THR 115 HG23 -0.30 -0.02 -0.11 -0.04 1.22 0.75 1j1uA1 LEU 116 H -0.04 0.59 -0.13 -0.55 8.37 8.24 1j1uA1 LEU 116 HA -0.07 -0.01 0.47 -0.75 4.35 3.99 1j1uA1 LEU 116 HB2 0.02 0.02 0.14 -0.04 1.64 1.79 1j1uA1 LEU 116 HB3 0.01 0.10 0.10 -0.04 1.64 1.80 1j1uA1 LEU 116 HG 0.03 -0.00 -0.12 -0.04 1.64 1.51 1j1uA1 LEU 116 HD13 0.11 -0.02 0.07 -0.04 0.93 1.05 1j1uA1 LEU 116 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.88 1j1uA1 ASN 117 H -0.08 0.50 -0.39 -0.55 8.53 8.01 1j1uA1 ASN 117 HA -0.06 0.01 0.35 -0.75 4.76 4.31 1j1uA1 ASN 117 HB2 -0.01 0.09 0.13 -0.04 2.88 3.04 1j1uA1 ASN 117 HB3 -0.16 0.05 0.06 -0.04 2.79 2.70 1j1uA1 ASN 117 HD21 -0.33 0.04 -0.01 -0.04 7.03 6.69 1j1uA1 ASN 117 HD22 -0.14 -0.01 -0.02 -0.04 7.74 7.53 1j1uA1 VAL 118 H -0.30 0.39 -0.19 -0.55 8.24 7.59 1j1uA1 VAL 118 HA -0.15 0.03 0.39 -0.75 4.13 3.65 1j1uA1 VAL 118 HB -0.43 0.14 0.15 -0.04 2.12 1.94 1j1uA1 VAL 118 HG13 0.03 -0.03 -0.14 -0.04 0.97 0.79 1j1uA1 VAL 118 HG23 -0.26 0.03 -0.06 -0.04 0.95 0.62 1j1uA1 TYR 119 H -0.34 0.51 -0.13 -0.55 8.29 7.79 1j1uA1 TYR 119 HA -0.01 -0.01 0.42 -0.75 4.56 4.20 1j1uA1 TYR 119 HB2 -0.00 0.18 0.17 -0.04 3.06 3.37 1j1uA1 TYR 119 HB3 0.00 -0.05 0.05 -0.04 2.98 2.94 1j1uA1 TYR 119 HD2 0.01 -0.02 -0.09 -0.04 7.15 7.01 1j1uA1 TYR 119 HE2 0.02 -0.04 -0.06 -0.04 6.85 6.73 1j1uA1 ARG 120 H 0.02 0.44 -0.14 -0.55 8.46 8.23 1j1uA1 ARG 120 HA 0.04 0.02 0.45 -0.75 4.34 4.09 1j1uA1 ARG 120 HB2 -0.04 0.09 0.07 -0.04 1.90 1.99 1j1uA1 ARG 120 HB3 -0.01 -0.02 0.01 -0.04 1.80 1.74 1j1uA1 ARG 120 HG2 0.03 -0.04 0.04 -0.04 1.67 1.66 1j1uA1 ARG 120 HG3 -0.01 0.02 -0.01 -0.04 1.67 1.62 1j1uA1 ARG 120 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.17 1j1uA1 ARG 120 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1j1uA1 LEU 121 H -0.02 0.54 -0.14 -0.55 8.37 8.20 1j1uA1 LEU 121 HA -0.01 0.05 0.45 -0.75 4.35 4.08 1j1uA1 LEU 121 HB2 -0.02 0.07 0.15 -0.04 1.64 1.79 1j1uA1 LEU 121 HB3 -0.01 -0.08 0.03 -0.04 1.64 1.54 1j1uA1 LEU 121 HG -0.08 0.12 0.09 -0.04 1.64 1.72 1j1uA1 LEU 121 HD13 -0.08 -0.03 -0.06 -0.04 0.93 0.72 1j1uA1 LEU 121 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 1j1uA1 ALA 122 H 0.06 0.57 -0.24 -0.55 8.40 8.24 1j1uA1 ALA 122 HA 0.04 -0.02 0.36 -0.75 4.34 3.98 1j1uA1 ALA 122 HB3 0.10 0.01 0.06 -0.04 1.41 1.53 1j1uA1 LEU 123 H 0.04 0.45 -0.23 -0.55 8.37 8.09 1j1uA1 LEU 123 HA 0.01 -0.02 0.59 -0.75 4.35 4.18 1j1uA1 LEU 123 HB2 0.03 0.15 0.20 -0.04 1.64 1.98 1j1uA1 LEU 123 HB3 0.01 0.05 -0.02 -0.04 1.64 1.64 1j1uA1 LEU 123 HG 0.01 -0.04 0.02 -0.04 1.64 1.59 1j1uA1 LEU 123 HD13 0.01 -0.02 0.05 -0.04 0.93 0.92 1j1uA1 LEU 123 HD23 0.02 -0.00 0.01 -0.04 0.89 0.88 1j1uA1 LYS 124 H 0.01 0.36 -0.34 -0.55 8.42 7.90 1j1uA1 LYS 124 HA 0.01 0.11 0.75 -0.75 4.32 4.44 1j1uA1 LYS 124 HB2 0.00 0.07 0.04 -0.04 1.87 1.94 1j1uA1 LYS 124 HB3 0.00 -0.06 0.09 -0.04 1.79 1.78 1j1uA1 LYS 124 HG2 0.00 -0.05 -0.08 -0.04 1.46 1.29 1j1uA1 LYS 124 HG3 0.00 0.15 -0.01 -0.04 1.46 1.56 1j1uA1 LYS 124 HD2 -0.01 0.04 -0.00 -0.04 1.69 1.68 1j1uA1 LYS 124 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 1j1uA1 LYS 124 HE2 -0.01 0.03 -0.07 -0.04 2.99 2.90 1j1uA1 LYS 124 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.93 1j1uA1 THR 125 H 0.02 0.33 -0.21 -0.55 8.28 7.86 1j1uA1 THR 125 HA 0.02 0.11 0.96 -0.75 4.39 4.72 1j1uA1 THR 125 HB 0.03 0.01 0.09 -0.04 4.32 4.41 1j1uA1 THR 125 HG23 0.03 0.00 -0.14 -0.04 1.22 1.08 1j1uA1 THR 126 H 0.02 0.11 0.14 -0.55 8.28 7.99 1j1uA1 THR 126 HA 0.01 0.24 0.50 -0.75 4.39 4.39 1j1uA1 THR 126 HB 0.01 -0.05 0.14 -0.04 4.32 4.38 1j1uA1 THR 126 HG23 0.01 0.07 0.02 -0.04 1.22 1.27 1j1uA1 LEU 127 H 0.01 0.21 0.19 -0.55 8.37 8.23 1j1uA1 LEU 127 HA 0.01 0.13 0.47 -0.75 4.35 4.21 1j1uA1 LEU 127 HB2 0.01 -0.05 0.16 -0.04 1.64 1.72 1j1uA1 LEU 127 HB3 0.01 0.03 0.01 -0.04 1.64 1.65 1j1uA1 LEU 127 HG 0.01 0.07 0.10 -0.04 1.64 1.78 1j1uA1 LEU 127 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 1j1uA1 LEU 127 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 1j1uA1 LYS 128 H 0.01 0.11 -0.08 -0.55 8.42 7.90 1j1uA1 LYS 128 HA 0.00 0.10 0.43 -0.75 4.32 4.10 1j1uA1 LYS 128 HB2 0.01 -0.02 0.06 -0.04 1.87 1.88 1j1uA1 LYS 128 HB3 0.00 0.05 -0.00 -0.04 1.79 1.80 1j1uA1 LYS 128 HG2 0.00 0.04 0.02 -0.04 1.46 1.48 1j1uA1 LYS 128 HG3 0.00 -0.06 0.05 -0.04 1.46 1.42 1j1uA1 LYS 128 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1j1uA1 LYS 128 HD3 0.00 0.03 0.00 -0.04 1.68 1.67 1j1uA1 LYS 128 HE2 0.00 0.02 -0.00 -0.04 2.99 2.96 1j1uA1 LYS 128 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1j1uA1 ARG 129 H 0.01 0.08 -0.37 -0.55 8.46 7.63 1j1uA1 ARG 129 HA 0.01 0.07 0.33 -0.75 4.34 3.99 1j1uA1 ARG 129 HB2 0.01 -0.05 0.09 -0.04 1.90 1.92 1j1uA1 ARG 129 HB3 0.02 0.11 0.07 -0.04 1.80 1.95 1j1uA1 ARG 129 HG2 0.02 0.06 -0.00 -0.04 1.67 1.70 1j1uA1 ARG 129 HG3 0.02 0.01 -0.16 -0.04 1.67 1.50 1j1uA1 ARG 129 HD2 0.01 -0.00 0.00 -0.04 3.22 3.19 1j1uA1 ARG 129 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 1j1uA1 ALA 130 H 0.02 0.55 -0.15 -0.55 8.40 8.28 1j1uA1 ALA 130 HA 0.04 0.01 0.42 -0.75 4.34 4.06 1j1uA1 ALA 130 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 1j1uA1 ARG 131 H 0.01 0.65 -0.10 -0.55 8.46 8.47 1j1uA1 ARG 131 HA -0.01 0.04 0.51 -0.75 4.34 4.13 1j1uA1 ARG 131 HB2 -0.00 0.03 0.07 -0.04 1.90 1.95 1j1uA1 ARG 131 HB3 -0.01 -0.03 -0.07 -0.04 1.80 1.65 1j1uA1 ARG 131 HG2 -0.00 -0.04 -0.04 -0.04 1.67 1.55 1j1uA1 ARG 131 HG3 0.00 0.16 0.07 -0.04 1.67 1.87 1j1uA1 ARG 131 HD2 -0.00 -0.04 -0.07 -0.04 3.22 3.07 1j1uA1 ARG 131 HD3 -0.00 -0.03 -0.08 -0.04 3.22 3.06 1j1uA1 ARG 132 H 0.00 0.69 -0.11 -0.55 8.46 8.49 1j1uA1 ARG 132 HA -0.01 -0.01 0.53 -0.75 4.34 4.09 1j1uA1 ARG 132 HB2 -0.00 -0.07 0.12 -0.04 1.90 1.91 1j1uA1 ARG 132 HB3 0.00 0.23 0.26 -0.04 1.80 2.24 1j1uA1 ARG 132 HG2 0.00 0.08 -0.15 -0.04 1.67 1.56 1j1uA1 ARG 132 HG3 -0.00 -0.08 -0.16 -0.04 1.67 1.39 1j1uA1 ARG 132 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.14 1j1uA1 ARG 132 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.14 1j1uA1 SER 133 H 0.01 0.55 -0.33 -0.55 8.46 8.14 1j1uA1 SER 133 HA -0.01 -0.04 0.32 -0.75 4.49 4.01 1j1uA1 SER 133 HB2 0.02 -0.17 -0.17 -0.04 3.95 3.58 1j1uA1 SER 133 HB3 0.02 0.13 0.04 -0.04 3.93 4.08 1j1uA1 MET 134 H -0.02 0.44 -0.45 -0.55 8.47 7.89 1j1uA1 MET 134 HA -0.07 0.08 0.71 -0.75 4.52 4.48 1j1uA1 MET 134 HB2 -0.05 0.13 0.12 -0.04 2.15 2.31 1j1uA1 MET 134 HB3 -0.12 -0.16 0.17 -0.04 2.03 1.88 1j1uA1 MET 134 HG2 0.00 0.04 -0.04 -0.04 2.63 2.59 1j1uA1 MET 134 HG3 -0.03 0.30 0.10 -0.04 2.56 2.88 1j1uA1 MET 134 HE3 -0.60 -0.01 0.03 -0.04 2.10 1.47 1j1uA1 GLU 135 H -0.03 0.42 -0.29 -0.55 8.60 8.15 1j1uA1 GLU 135 HA -0.04 0.05 0.27 -0.75 4.29 3.82 1j1uA1 GLU 135 HB2 -0.03 0.09 0.15 -0.04 2.09 2.26 1j1uA1 GLU 135 HB3 -0.03 -0.04 -0.01 -0.04 1.99 1.87 1j1uA1 GLU 135 HG2 -0.02 -0.05 0.05 -0.04 2.34 2.28 1j1uA1 GLU 135 HG3 -0.02 0.09 0.10 -0.04 2.34 2.47 1j1uA1 LEU 136 H -0.05 0.15 -0.26 -0.55 8.37 7.67 1j1uA1 LEU 136 HA -0.03 0.22 0.83 -0.75 4.35 4.61 1j1uA1 LEU 136 HB2 -0.05 0.04 0.09 -0.04 1.64 1.68 1j1uA1 LEU 136 HB3 -0.04 -0.05 0.17 -0.04 1.64 1.69 1j1uA1 LEU 136 HG -0.04 -0.02 -0.05 -0.04 1.64 1.49 1j1uA1 LEU 136 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.83 1j1uA1 LEU 136 HD23 -0.03 0.04 -0.09 -0.04 0.89 0.77 1j1uA1 ILE 137 H -0.07 0.45 -0.27 -0.55 8.25 7.80 1j1uA1 ILE 137 HA -0.05 0.14 0.92 -0.75 4.18 4.43 1j1uA1 ILE 137 HB -0.15 0.02 0.08 -0.04 1.89 1.80 1j1uA1 ILE 137 HG12 -0.02 -0.06 -0.13 -0.04 1.49 1.23 1j1uA1 ILE 137 HG13 -0.06 -0.05 -0.49 -0.04 1.21 0.57 1j1uA1 ILE 137 HG23 -0.23 -0.03 -0.19 -0.04 0.93 0.44 1j1uA1 ILE 137 HD13 -0.01 0.02 -0.07 -0.04 0.88 0.77 1j1uA1 ALA 138 H -0.12 0.57 0.20 -0.55 8.40 8.50 1j1uA1 ALA 138 HA -0.18 -0.07 0.46 -0.75 4.34 3.79 1j1uA1 ALA 138 HB3 -0.09 0.00 0.04 -0.04 1.41 1.32 1j1uA1 ARG 139 H -0.07 0.06 0.18 -0.55 8.46 8.07 1j1uA1 ARG 139 HA -0.02 0.01 0.39 -0.75 4.34 3.97 1j1uA1 ARG 139 HB2 -0.01 0.16 0.16 -0.04 1.90 2.16 1j1uA1 ARG 139 HB3 -0.02 -0.09 0.01 -0.04 1.80 1.66 1j1uA1 ARG 139 HG2 -0.00 0.07 0.04 -0.04 1.67 1.73 1j1uA1 ARG 139 HG3 -0.01 0.07 -0.03 -0.04 1.67 1.67 1j1uA1 ARG 139 HD2 0.01 0.02 0.05 -0.04 3.22 3.27 1j1uA1 ARG 139 HD3 0.01 -0.05 0.05 -0.04 3.22 3.19 1j1uA1 GLU 140 H -0.01 0.04 0.15 -0.55 8.60 8.23 1j1uA1 GLU 140 HA -0.02 0.06 0.33 -0.75 4.29 3.90 1j1uA1 GLU 140 HB2 -0.01 -0.04 0.05 -0.04 2.09 2.05 1j1uA1 GLU 140 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.97 1j1uA1 GLU 140 HG2 -0.01 0.10 0.11 -0.04 2.34 2.50 1j1uA1 GLU 140 HG3 -0.01 -0.03 0.11 -0.04 2.34 2.37 1j1uA1 ASP 141 H -0.02 0.25 0.10 -0.55 8.40 8.18 1j1uA1 ASP 141 HA -0.01 0.06 0.59 -0.75 4.63 4.51 1j1uA1 ASP 141 HB2 -0.02 0.22 -0.34 -0.04 2.71 2.52 1j1uA1 ASP 141 HB3 -0.02 -0.04 -0.08 -0.04 2.70 2.51 1j1uA1 GLU 142 H -0.01 0.15 0.08 -0.55 8.60 8.28 1j1uA1 GLU 142 HA -0.01 0.12 0.48 -0.75 4.29 4.13 1j1uA1 GLU 142 HB2 -0.01 0.03 0.11 -0.04 2.09 2.18 1j1uA1 GLU 142 HB3 -0.01 0.00 0.08 -0.04 1.99 2.03 1j1uA1 GLU 142 HG2 -0.01 -0.09 0.09 -0.04 2.34 2.29 1j1uA1 GLU 142 HG3 -0.01 0.03 -0.12 -0.04 2.34 2.21 1j1uA1 ASN 143 H -0.01 0.05 -0.38 -0.55 8.53 7.64 1j1uA1 ASN 143 HA -0.01 0.24 0.89 -0.75 4.76 5.13 1j1uA1 ASN 143 HB2 -0.01 -0.08 0.10 -0.04 2.88 2.86 1j1uA1 ASN 143 HB3 -0.01 0.02 0.06 -0.04 2.79 2.82 1j1uA1 ASN 143 HD21 -0.01 0.02 -0.10 -0.04 7.03 6.90 1j1uA1 ASN 143 HD22 -0.01 -0.05 -0.08 -0.04 7.74 7.56 1j1uA1 PRO 144 HA -0.02 -0.03 0.32 -0.51 4.44 4.20 1j1uA1 PRO 144 HB2 -0.01 -0.02 -0.02 -0.04 2.28 2.18 1j1uA1 PRO 144 HB3 -0.02 0.03 0.03 -0.04 2.02 2.02 1j1uA1 PRO 144 HG2 -0.01 0.00 0.02 -0.04 2.03 2.00 1j1uA1 PRO 144 HG3 -0.02 0.13 0.03 -0.04 2.03 2.14 1j1uA1 PRO 144 HD2 -0.01 0.07 0.06 -0.04 3.68 3.76 1j1uA1 PRO 144 HD3 -0.01 0.24 -0.45 -0.04 3.65 3.39 1j1uA1 LYS 145 H -0.02 0.09 0.19 -0.55 8.42 8.13 1j1uA1 LYS 145 HA -0.01 0.21 0.73 -0.75 4.32 4.50 1j1uA1 LYS 145 HB2 -0.02 -0.03 0.12 -0.04 1.87 1.90 1j1uA1 LYS 145 HB3 -0.02 -0.11 0.16 -0.04 1.79 1.77 1j1uA1 LYS 145 HG2 -0.02 0.07 0.07 -0.04 1.46 1.54 1j1uA1 LYS 145 HG3 -0.03 0.01 0.06 -0.04 1.46 1.46 1j1uA1 LYS 145 HD2 -0.02 -0.09 0.06 -0.04 1.69 1.60 1j1uA1 LYS 145 HD3 -0.01 0.15 -0.10 -0.04 1.68 1.68 1j1uA1 LYS 145 HE2 -0.02 -0.04 0.02 -0.04 2.99 2.91 1j1uA1 LYS 145 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.92 1j1uA1 VAL 146 H -0.00 0.22 0.18 -0.55 8.24 8.08 1j1uA1 VAL 146 HA 0.01 0.11 0.47 -0.75 4.13 3.96 1j1uA1 VAL 146 HB 0.01 -0.01 0.15 -0.04 2.12 2.22 1j1uA1 VAL 146 HG13 0.02 0.01 -0.06 -0.04 0.97 0.90 1j1uA1 VAL 146 HG23 0.00 0.03 0.08 -0.04 0.95 1.02 1j1uA1 ALA 147 H -0.00 0.08 -0.22 -0.55 8.40 7.72 1j1uA1 ALA 147 HA 0.03 0.01 0.22 -0.75 4.34 3.85 1j1uA1 ALA 147 HB3 -0.01 0.02 0.14 -0.04 1.41 1.52 1j1uA1 GLU 148 H 0.00 0.36 -0.47 -0.55 8.60 7.96 1j1uA1 GLU 148 HA -0.02 0.04 0.26 -0.75 4.29 3.82 1j1uA1 GLU 148 HB2 -0.03 -0.05 0.09 -0.04 2.09 2.05 1j1uA1 GLU 148 HB3 -0.01 0.18 0.04 -0.04 1.99 2.17 1j1uA1 GLU 148 HG2 -0.03 0.01 -0.25 -0.04 2.34 2.03 1j1uA1 GLU 148 HG3 -0.09 -0.03 0.05 -0.04 2.34 2.23 1j1uA1 VAL 149 H 0.03 0.37 -0.14 -0.55 8.24 7.96 1j1uA1 VAL 149 HA 0.05 0.18 0.80 -0.75 4.13 4.41 1j1uA1 VAL 149 HB 0.04 -0.01 0.05 -0.04 2.12 2.16 1j1uA1 VAL 149 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 1j1uA1 VAL 149 HG23 0.03 0.03 -0.03 -0.04 0.95 0.94 1j1uA1 ILE 150 H 0.07 0.31 -0.15 -0.55 8.25 7.93 1j1uA1 ILE 150 HA 0.08 0.10 0.53 -0.75 4.18 4.13 1j1uA1 ILE 150 HB 0.07 0.07 0.12 -0.04 1.89 2.10 1j1uA1 ILE 150 HG12 0.09 0.02 -0.03 -0.04 1.49 1.53 1j1uA1 ILE 150 HG13 0.06 0.06 -0.07 -0.04 1.21 1.22 1j1uA1 ILE 150 HG23 0.05 -0.02 -0.14 -0.04 0.93 0.78 1j1uA1 ILE 150 HD13 0.07 -0.02 -0.08 -0.04 0.88 0.80 1j1uA1 TYR 151 H 0.19 0.47 -0.11 -0.55 8.29 8.29 1j1uA1 TYR 151 HA -0.05 -0.08 0.19 -0.75 4.56 3.87 1j1uA1 TYR 151 HB2 0.03 0.09 0.08 -0.04 3.06 3.22 1j1uA1 TYR 151 HB3 0.06 0.23 0.06 -0.04 2.98 3.30 1j1uA1 TYR 151 HD2 0.11 0.04 -0.31 -0.04 7.15 6.95 1j1uA1 TYR 151 HE2 0.11 0.03 -0.14 -0.04 6.85 6.81 1j1uA1 PRO 152 HA 0.29 -0.01 0.53 -0.51 4.44 4.74 1j1uA1 PRO 152 HB2 0.11 0.03 -0.06 -0.04 2.28 2.32 1j1uA1 PRO 152 HB3 0.16 0.02 0.02 -0.04 2.02 2.18 1j1uA1 PRO 152 HG2 0.10 0.12 -0.02 -0.04 2.03 2.19 1j1uA1 PRO 152 HG3 0.08 0.14 0.06 -0.04 2.03 2.27 1j1uA1 PRO 152 HD2 0.18 -0.05 -0.48 -0.04 3.68 3.28 1j1uA1 PRO 152 HD3 0.20 0.17 0.06 -0.04 3.65 4.03 1j1uA1 ILE 153 H 0.12 0.37 -0.34 -0.55 8.25 7.84 1j1uA1 ILE 153 HA 0.07 0.09 0.51 -0.75 4.18 4.10 1j1uA1 ILE 153 HB 0.02 -0.02 0.03 -0.04 1.89 1.87 1j1uA1 ILE 153 HG12 0.07 0.14 0.16 -0.04 1.49 1.82 1j1uA1 ILE 153 HG13 0.05 -0.05 -0.04 -0.04 1.21 1.12 1j1uA1 ILE 153 HG23 0.05 0.03 -0.07 -0.04 0.93 0.90 1j1uA1 ILE 153 HD13 0.06 0.02 -0.02 -0.04 0.88 0.90 1j1uA1 MET 154 H 0.10 0.53 -0.19 -0.55 8.47 8.36 1j1uA1 MET 154 HA 0.06 0.08 0.61 -0.75 4.52 4.52 1j1uA1 MET 154 HB2 -0.04 0.09 0.00 -0.04 2.15 2.16 1j1uA1 MET 154 HB3 0.21 -0.11 -0.12 -0.04 2.03 1.97 1j1uA1 MET 154 HG2 0.13 -0.00 -0.04 -0.04 2.63 2.67 1j1uA1 MET 154 HG3 0.03 0.12 -0.05 -0.04 2.56 2.62 1j1uA1 MET 154 HE3 -0.07 -0.02 -0.10 -0.04 2.10 1.87 1j1uA1 GLN 155 H 0.28 0.48 -0.15 -0.55 8.47 8.54 1j1uA1 GLN 155 HA 0.06 -0.03 0.40 -0.75 4.36 4.03 1j1uA1 GLN 155 HB2 -0.07 -0.02 0.05 -0.04 2.15 2.06 1j1uA1 GLN 155 HB3 0.13 0.14 0.10 -0.04 2.02 2.35 1j1uA1 GLN 155 HG2 0.14 0.06 -0.25 -0.04 2.40 2.31 1j1uA1 GLN 155 HG3 0.05 -0.07 -0.02 -0.04 2.39 2.31 1j1uA1 GLN 155 HE21 -0.10 -0.02 -0.03 -0.04 6.97 6.78 1j1uA1 GLN 155 HE22 0.02 0.03 -0.09 -0.04 7.69 7.61 1j1uA1 VAL 156 H 0.13 0.67 -0.14 -0.55 8.24 8.34 1j1uA1 VAL 156 HA 0.13 0.02 0.45 -0.75 4.13 3.98 1j1uA1 VAL 156 HB 0.06 0.13 0.14 -0.04 2.12 2.41 1j1uA1 VAL 156 HG13 0.04 -0.01 -0.14 -0.04 0.97 0.81 1j1uA1 VAL 156 HG23 0.09 0.04 0.00 -0.04 0.95 1.04 1j1uA1 ASN 157 H 0.06 0.51 -0.27 -0.55 8.53 8.28 1j1uA1 ASN 157 HA 0.02 0.04 0.31 -0.75 4.76 4.38 1j1uA1 ASN 157 HB2 -0.18 0.20 0.13 -0.04 2.88 2.99 1j1uA1 ASN 157 HB3 -0.28 0.03 0.01 -0.04 2.79 2.50 1j1uA1 ASN 157 HD21 -0.89 0.16 0.05 -0.04 7.03 6.31 1j1uA1 ASN 157 HD22 -1.87 -0.06 -0.10 -0.04 7.74 5.67 1j1uA1 ASP 158 H 0.22 0.43 -0.48 -0.55 8.40 8.02 1j1uA1 ASP 158 HA 0.47 -0.02 0.41 -0.75 4.63 4.74 1j1uA1 ASP 158 HB2 0.20 0.21 0.09 -0.04 2.71 3.16 1j1uA1 ASP 158 HB3 0.14 -0.07 -0.14 -0.04 2.70 2.58 1j1uA1 ILE 159 H 0.11 0.46 -0.18 -0.55 8.25 8.09 1j1uA1 ILE 159 HA -0.16 -0.03 0.37 -0.75 4.18 3.59 1j1uA1 ILE 159 HB 0.09 0.24 0.16 -0.04 1.89 2.34 1j1uA1 ILE 159 HG12 0.23 -0.05 -0.05 -0.04 1.49 1.58 1j1uA1 ILE 159 HG13 0.23 0.01 0.01 -0.04 1.21 1.42 1j1uA1 ILE 159 HG23 0.03 0.00 -0.20 -0.04 0.93 0.73 1j1uA1 ILE 159 HD13 0.18 -0.01 -0.07 -0.04 0.88 0.93 1j1uA1 HIS 160 H 0.16 0.37 -0.28 -0.55 8.41 8.11 1j1uA1 HIS 160 HA -0.02 0.08 0.34 -0.75 4.63 4.28 1j1uA1 HIS 160 HB2 0.00 0.02 0.07 -0.04 3.26 3.31 1j1uA1 HIS 160 HB3 0.03 0.07 0.16 -0.04 3.20 3.41 1j1uA1 HIS 160 HD2 0.05 -0.03 -0.09 -0.04 6.97 6.86 1j1uA1 HIS 160 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.65 1j1uA1 TYR 161 H 0.22 0.65 -0.08 -0.55 8.29 8.53 1j1uA1 TYR 161 HA -0.24 0.02 0.29 -0.75 4.56 3.88 1j1uA1 TYR 161 HB2 0.21 0.06 0.11 -0.04 3.06 3.40 1j1uA1 TYR 161 HB3 0.07 -0.01 0.11 -0.04 2.98 3.11 1j1uA1 TYR 161 HD2 -0.24 0.03 -0.20 -0.04 7.15 6.70 1j1uA1 TYR 161 HE2 -0.14 -0.08 -0.06 -0.04 6.85 6.53 1j1uA1 LEU 162 H -0.09 0.58 -0.24 -0.55 8.37 8.08 1j1uA1 LEU 162 HA -0.25 0.02 0.47 -0.75 4.35 3.83 1j1uA1 LEU 162 HB2 -0.35 0.10 -0.01 -0.04 1.64 1.34 1j1uA1 LEU 162 HB3 -0.28 -0.06 -0.07 -0.04 1.64 1.20 1j1uA1 LEU 162 HG -0.27 0.02 -0.03 -0.04 1.64 1.32 1j1uA1 LEU 162 HD13 -0.38 -0.04 -0.15 -0.04 0.93 0.33 1j1uA1 LEU 162 HD23 -0.39 -0.01 -0.08 -0.04 0.89 0.36 1j1uA1 GLY 163 H -0.19 0.31 -0.50 -0.55 8.43 7.51 1j1uA1 GLY 163 HA2 -0.15 0.09 0.21 -0.51 4.01 3.66 1j1uA1 GLY 163 HA3 -0.16 -0.01 0.18 -0.51 4.01 3.51 1j1uA1 VAL 164 H -0.14 0.08 -0.27 -0.55 8.24 7.36 1j1uA1 VAL 164 HA -0.03 0.06 0.29 -0.75 4.13 3.70 1j1uA1 VAL 164 HB 0.04 0.01 -0.12 -0.04 2.12 2.01 1j1uA1 VAL 164 HG13 -0.11 -0.02 -0.25 -0.04 0.97 0.56 1j1uA1 VAL 164 HG23 -0.05 0.00 -0.18 -0.04 0.95 0.68 1j1uA1 ASP 165 H 0.06 0.21 0.28 -0.55 8.40 8.40 1j1uA1 ASP 165 HA 0.02 0.14 0.75 -0.75 4.63 4.79 1j1uA1 ASP 165 HB2 0.20 0.15 0.24 -0.04 2.71 3.26 1j1uA1 ASP 165 HB3 0.10 -0.04 0.11 -0.04 2.70 2.83 1j1uA1 VAL 166 H 0.06 0.26 0.17 -0.55 8.24 8.19 1j1uA1 VAL 166 HA -0.04 0.34 1.08 -0.75 4.13 4.76 1j1uA1 VAL 166 HB -0.14 -0.00 0.10 -0.04 2.12 2.04 1j1uA1 VAL 166 HG13 -0.21 -0.01 -0.28 -0.04 0.97 0.42 1j1uA1 VAL 166 HG23 0.03 -0.02 -0.21 -0.04 0.95 0.72 1j1uA1 ALA 167 H -0.13 0.78 0.34 -0.55 8.40 8.84 1j1uA1 ALA 167 HA 0.04 0.10 0.86 -0.75 4.34 4.59 1j1uA1 ALA 167 HB3 -0.22 -0.02 -0.04 -0.04 1.41 1.09 1j1uA1 VAL 168 H -0.26 0.58 0.42 -0.55 8.24 8.43 1j1uA1 VAL 168 HA -0.09 0.30 1.13 -0.75 4.13 4.72 1j1uA1 VAL 168 HB -0.22 -0.04 0.06 -0.04 2.12 1.87 1j1uA1 VAL 168 HG13 -0.13 0.00 -0.07 -0.04 0.97 0.73 1j1uA1 VAL 168 HG23 -0.19 0.00 -0.17 -0.04 0.95 0.55 1j1uA1 GLY 169 H 0.08 0.68 0.45 -0.55 8.43 9.09 1j1uA1 GLY 169 HA2 -0.13 0.04 0.38 -0.51 4.01 3.79 1j1uA1 GLY 169 HA3 -0.04 0.01 0.50 -0.51 4.01 3.97 1j1uA1 GLY 170 H -0.09 0.09 0.18 -0.55 8.43 8.07 1j1uA1 GLY 170 HA2 -0.05 0.27 0.73 -0.51 4.01 4.45 1j1uA1 GLY 170 HA3 -0.07 0.00 0.36 -0.51 4.01 3.79 1j1uA1 MET 171 H -0.08 0.32 0.19 -0.55 8.47 8.36 1j1uA1 MET 171 HA -0.29 0.09 0.24 -0.75 4.52 3.80 1j1uA1 MET 171 HB2 -0.06 -0.03 0.10 -0.04 2.15 2.12 1j1uA1 MET 171 HB3 -0.09 0.01 0.06 -0.04 2.03 1.98 1j1uA1 MET 171 HG2 -0.02 0.18 -0.14 -0.04 2.63 2.60 1j1uA1 MET 171 HG3 -0.02 -0.00 -0.03 -0.04 2.56 2.46 1j1uA1 MET 171 HE3 -0.01 0.00 -0.03 -0.04 2.10 2.02 1j1uA1 GLU 172 H -0.10 0.05 -0.40 -0.55 8.60 7.60 1j1uA1 GLU 172 HA -0.09 0.09 0.42 -0.75 4.29 3.96 1j1uA1 GLU 172 HB2 -0.07 -0.03 -0.08 -0.04 2.09 1.87 1j1uA1 GLU 172 HB3 -0.06 0.09 -0.06 -0.04 1.99 1.92 1j1uA1 GLU 172 HG2 -0.04 0.18 0.06 -0.04 2.34 2.50 1j1uA1 GLU 172 HG3 -0.05 -0.03 0.03 -0.04 2.34 2.25 1j1uA1 GLN 173 H -0.21 0.42 -0.34 -0.55 8.47 7.80 1j1uA1 GLN 173 HA -0.19 0.15 0.62 -0.75 4.36 4.19 1j1uA1 GLN 173 HB2 -0.50 0.11 -0.13 -0.04 2.15 1.59 1j1uA1 GLN 173 HB3 -0.53 -0.03 0.05 -0.04 2.02 1.48 1j1uA1 GLN 173 HG2 -0.16 -0.06 0.07 -0.04 2.40 2.21 1j1uA1 GLN 173 HG3 -0.19 0.01 0.10 -0.04 2.39 2.26 1j1uA1 GLN 173 HE21 -0.01 0.05 -0.06 -0.04 6.97 6.90 1j1uA1 GLN 173 HE22 -0.06 -0.09 -0.04 -0.04 7.69 7.46 1j1uA1 ARG 174 H -0.31 0.45 -0.51 -0.55 8.46 7.53 1j1uA1 ARG 174 HA -0.34 0.04 0.19 -0.75 4.34 3.47 1j1uA1 ARG 174 HB2 -0.39 0.05 0.12 -0.04 1.90 1.64 1j1uA1 ARG 174 HB3 -0.15 0.02 0.10 -0.04 1.80 1.73 1j1uA1 ARG 174 HG2 0.00 -0.02 -0.18 -0.04 1.67 1.43 1j1uA1 ARG 174 HG3 0.05 -0.01 -0.04 -0.04 1.67 1.62 1j1uA1 ARG 174 HD2 -0.07 -0.00 -0.01 -0.04 3.22 3.09 1j1uA1 ARG 174 HD3 -0.03 0.01 -0.03 -0.04 3.22 3.13 1j1uA1 LYS 175 H -0.08 0.24 -0.13 -0.55 8.42 7.89 1j1uA1 LYS 175 HA 0.01 0.03 0.46 -0.75 4.32 4.07 1j1uA1 LYS 175 HB2 -0.03 0.13 0.11 -0.04 1.87 2.04 1j1uA1 LYS 175 HB3 -0.00 -0.00 -0.02 -0.04 1.79 1.73 1j1uA1 LYS 175 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.38 1j1uA1 LYS 175 HG3 -0.03 -0.01 0.04 -0.04 1.46 1.41 1j1uA1 LYS 175 HD2 -0.02 0.07 -0.00 -0.04 1.69 1.69 1j1uA1 LYS 175 HD3 -0.01 -0.01 -0.18 -0.04 1.68 1.45 1j1uA1 LYS 175 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 1j1uA1 LYS 175 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.89 1j1uA1 ILE 176 H -0.06 0.25 -0.28 -0.55 8.25 7.61 1j1uA1 ILE 176 HA 0.05 0.06 0.46 -0.75 4.18 3.99 1j1uA1 ILE 176 HB -0.08 0.14 0.09 -0.04 1.89 1.99 1j1uA1 ILE 176 HG12 0.08 -0.04 -0.01 -0.04 1.49 1.48 1j1uA1 ILE 176 HG13 0.01 0.13 0.01 -0.04 1.21 1.32 1j1uA1 ILE 176 HG23 0.11 -0.01 -0.13 -0.04 0.93 0.86 1j1uA1 ILE 176 HD13 0.14 -0.02 -0.04 -0.04 0.88 0.91 1j1uA1 HIS 177 H 0.01 0.49 -0.18 -0.55 8.41 8.18 1j1uA1 HIS 177 HA 0.08 0.04 0.41 -0.75 4.63 4.41 1j1uA1 HIS 177 HB2 0.18 0.07 0.04 -0.04 3.26 3.52 1j1uA1 HIS 177 HB3 0.12 0.01 -0.06 -0.04 3.20 3.23 1j1uA1 HIS 177 HD2 0.08 -0.03 -0.19 -0.04 6.97 6.79 1j1uA1 HIS 177 HE1 0.04 0.00 -0.51 -0.04 7.75 7.24 1j1uA1 MET 178 H 0.12 0.54 -0.12 -0.55 8.47 8.46 1j1uA1 MET 178 HA 0.09 0.05 0.37 -0.75 4.52 4.28 1j1uA1 MET 178 HB2 0.05 0.06 0.13 -0.04 2.15 2.35 1j1uA1 MET 178 HB3 0.05 -0.02 0.04 -0.04 2.03 2.06 1j1uA1 MET 178 HG2 0.09 0.16 -0.05 -0.04 2.63 2.78 1j1uA1 MET 178 HG3 0.05 -0.04 -0.04 -0.04 2.56 2.49 1j1uA1 MET 178 HE3 0.18 0.01 -0.21 -0.04 2.10 2.03 1j1uA1 LEU 179 H 0.07 0.46 -0.26 -0.55 8.37 8.09 1j1uA1 LEU 179 HA 0.04 0.02 0.35 -0.75 4.35 4.00 1j1uA1 LEU 179 HB2 0.06 0.15 0.20 -0.04 1.64 2.01 1j1uA1 LEU 179 HB3 0.06 0.04 -0.08 -0.04 1.64 1.63 1j1uA1 LEU 179 HG 0.04 -0.02 -0.04 -0.04 1.64 1.57 1j1uA1 LEU 179 HD13 0.05 -0.02 -0.11 -0.04 0.93 0.82 1j1uA1 LEU 179 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 1j1uA1 ALA 180 H 0.10 0.45 -0.26 -0.55 8.40 8.14 1j1uA1 ALA 180 HA 0.06 -0.01 0.44 -0.75 4.34 4.07 1j1uA1 ALA 180 HB3 0.10 0.02 0.09 -0.04 1.41 1.59 1j1uA1 ARG 181 H 0.06 0.45 -0.22 -0.55 8.46 8.21 1j1uA1 ARG 181 HA 0.03 0.01 0.41 -0.75 4.34 4.03 1j1uA1 ARG 181 HB2 0.04 0.02 0.14 -0.04 1.90 2.07 1j1uA1 ARG 181 HB3 0.03 -0.06 0.02 -0.04 1.80 1.75 1j1uA1 ARG 181 HG2 0.01 0.01 0.02 -0.04 1.67 1.67 1j1uA1 ARG 181 HG3 0.03 0.08 0.02 -0.04 1.67 1.77 1j1uA1 ARG 181 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 1j1uA1 ARG 181 HD3 0.05 -0.08 -0.06 -0.04 3.22 3.10 1j1uA1 GLU 182 H 0.04 0.38 -0.26 -0.55 8.60 8.21 1j1uA1 GLU 182 HA 0.02 0.05 0.62 -0.75 4.29 4.22 1j1uA1 GLU 182 HB2 0.02 -0.07 0.09 -0.04 2.09 2.09 1j1uA1 GLU 182 HB3 0.02 0.05 0.17 -0.04 1.99 2.20 1j1uA1 GLU 182 HG2 0.01 0.05 -0.18 -0.04 2.34 2.18 1j1uA1 GLU 182 HG3 0.01 -0.04 0.05 -0.04 2.34 2.33 1j1uA1 LEU 183 H 0.02 0.50 -0.06 -0.55 8.37 8.28 1j1uA1 LEU 183 HA -0.00 0.11 0.29 -0.75 4.35 4.00 1j1uA1 LEU 183 HB2 0.01 -0.01 0.01 -0.04 1.64 1.61 1j1uA1 LEU 183 HB3 -0.01 -0.08 -0.01 -0.04 1.64 1.50 1j1uA1 LEU 183 HG 0.02 0.07 0.02 -0.04 1.64 1.70 1j1uA1 LEU 183 HD13 0.02 -0.04 -0.08 -0.04 0.93 0.78 1j1uA1 LEU 183 HD23 0.00 0.01 -0.09 -0.04 0.89 0.78 1j1uA1 LEU 184 H 0.01 0.48 -0.14 -0.55 8.37 8.18 1j1uA1 LEU 184 HA -0.05 0.12 0.71 -0.75 4.35 4.37 1j1uA1 LEU 184 HB2 0.03 0.19 0.00 -0.04 1.64 1.82 1j1uA1 LEU 184 HB3 0.04 -0.11 0.00 -0.04 1.64 1.54 1j1uA1 LEU 184 HG 0.02 -0.05 -0.02 -0.04 1.64 1.55 1j1uA1 LEU 184 HD13 0.08 0.02 -0.03 -0.04 0.93 0.97 1j1uA1 LEU 184 HD23 -0.09 -0.01 -0.11 -0.04 0.89 0.64 1j1uA1 PRO 185 HA 0.00 0.09 0.31 -0.51 4.44 4.33 1j1uA1 PRO 185 HB2 0.04 0.01 -0.01 -0.04 2.28 2.27 1j1uA1 PRO 185 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 1j1uA1 PRO 185 HG2 0.03 -0.00 0.07 -0.04 2.03 2.08 1j1uA1 PRO 185 HG3 -0.03 0.04 0.07 -0.04 2.03 2.07 1j1uA1 PRO 185 HD2 0.02 0.05 0.18 -0.04 3.68 3.90 1j1uA1 PRO 185 HD3 -0.10 0.17 0.24 -0.04 3.65 3.93 1j1uA1 LYS 186 H 0.05 0.11 -0.16 -0.55 8.42 7.87 1j1uA1 LYS 186 HA 0.01 0.09 0.73 -0.75 4.32 4.40 1j1uA1 LYS 186 HB2 0.02 -0.03 -0.04 -0.04 1.87 1.78 1j1uA1 LYS 186 HB3 0.04 -0.03 0.03 -0.04 1.79 1.79 1j1uA1 LYS 186 HG2 0.01 -0.01 -0.61 -0.04 1.46 0.81 1j1uA1 LYS 186 HG3 0.01 -0.01 -0.15 -0.04 1.46 1.27 1j1uA1 LYS 186 HD2 -0.01 -0.06 -0.09 -0.04 1.69 1.49 1j1uA1 LYS 186 HD3 -0.01 0.03 -0.15 -0.04 1.68 1.51 1j1uA1 LYS 186 HE2 -0.00 0.11 -0.06 -0.04 2.99 3.00 1j1uA1 LYS 186 HE3 -0.00 -0.04 -0.07 -0.04 2.99 2.84 1j1uA1 LYS 187 H 0.01 0.11 0.07 -0.55 8.42 8.06 1j1uA1 LYS 187 HA 0.01 0.12 0.59 -0.75 4.32 4.29 1j1uA1 LYS 187 HB2 0.01 -0.09 0.15 -0.04 1.87 1.90 1j1uA1 LYS 187 HB3 0.01 -0.00 0.00 -0.04 1.79 1.76 1j1uA1 LYS 187 HG2 0.01 0.24 0.04 -0.04 1.46 1.71 1j1uA1 LYS 187 HG3 0.01 0.03 -0.03 -0.04 1.46 1.43 1j1uA1 LYS 187 HD2 0.01 -0.09 0.01 -0.04 1.69 1.58 1j1uA1 LYS 187 HD3 0.01 -0.09 -0.01 -0.04 1.68 1.55 1j1uA1 LYS 187 HE2 0.02 0.24 -0.05 -0.04 2.99 3.16 1j1uA1 LYS 187 HE3 0.01 0.05 0.01 -0.04 2.99 3.02 1j1uA1 VAL 188 H 0.00 0.12 0.07 -0.55 8.24 7.88 1j1uA1 VAL 188 HA -0.01 0.15 0.29 -0.75 4.13 3.81 1j1uA1 VAL 188 HB -0.08 0.00 -0.49 -0.04 2.12 1.51 1j1uA1 VAL 188 HG13 -0.01 0.01 -0.34 -0.04 0.97 0.58 1j1uA1 VAL 188 HG23 -0.04 -0.02 -0.08 -0.04 0.95 0.77 1j1uA1 VAL 189 H -0.01 0.68 0.34 -0.55 8.24 8.69 1j1uA1 VAL 189 HA -0.04 0.21 0.80 -0.75 4.13 4.35 1j1uA1 VAL 189 HB -0.00 0.11 0.19 -0.04 2.12 2.38 1j1uA1 VAL 189 HG13 -0.03 -0.04 -0.32 -0.04 0.97 0.53 1j1uA1 VAL 189 HG23 0.02 -0.02 -0.07 -0.04 0.95 0.84 1j1uA1 CYS 190 H -0.12 0.56 0.30 -0.55 8.50 8.70 1j1uA1 CYS 190 HA -0.27 0.35 0.97 -0.75 4.58 4.88 1j1uA1 CYS 190 HB2 -0.24 -0.11 0.12 -0.04 2.97 2.69 1j1uA1 CYS 190 HB3 -0.31 -0.03 -0.08 -0.04 2.97 2.52 1j1uA1 ILE 191 H -0.22 0.68 0.35 -0.55 8.25 8.51 1j1uA1 ILE 191 HA -0.23 0.20 1.11 -0.75 4.18 4.51 1j1uA1 ILE 191 HB -0.16 -0.03 0.12 -0.04 1.89 1.77 1j1uA1 ILE 191 HG12 -0.15 -0.03 -0.18 -0.04 1.49 1.09 1j1uA1 ILE 191 HG13 -0.17 -0.04 -0.36 -0.04 1.21 0.60 1j1uA1 ILE 191 HG23 -0.14 0.01 -0.14 -0.04 0.93 0.63 1j1uA1 ILE 191 HD13 -0.20 0.02 -0.15 -0.04 0.88 0.51 1j1uA1 HIS 192 H -0.12 0.68 0.29 -0.55 8.41 8.72 1j1uA1 HIS 192 HA -0.04 0.43 1.03 -0.75 4.63 5.30 1j1uA1 HIS 192 HB2 -0.02 -0.05 0.01 -0.04 3.26 3.16 1j1uA1 HIS 192 HB3 -0.03 -0.05 -0.21 -0.04 3.20 2.87 1j1uA1 HIS 192 HD2 0.10 0.11 -0.32 -0.04 6.97 6.81 1j1uA1 HIS 192 HE1 0.10 0.01 -0.12 -0.04 7.75 7.70 1j1uA1 ASN 193 H 0.01 0.42 0.42 -0.55 8.53 8.84 1j1uA1 ASN 193 HA -0.09 0.17 0.67 -0.75 4.76 4.76 1j1uA1 ASN 193 HB2 -0.08 -0.14 0.01 -0.04 2.88 2.64 1j1uA1 ASN 193 HB3 -0.15 0.14 0.04 -0.04 2.79 2.77 1j1uA1 ASN 193 HD21 -0.10 0.05 -0.07 -0.04 7.03 6.87 1j1uA1 ASN 193 HD22 -0.07 -0.13 -0.12 -0.04 7.74 7.38 1j1uA1 PRO 194 HA -0.06 -0.03 0.45 -0.51 4.44 4.29 1j1uA1 PRO 194 HB2 -0.11 0.04 -0.12 -0.04 2.28 2.05 1j1uA1 PRO 194 HB3 -0.03 0.04 0.04 -0.04 2.02 2.02 1j1uA1 PRO 194 HG2 -0.68 -0.02 0.04 -0.04 2.03 1.33 1j1uA1 PRO 194 HG3 -0.44 0.14 0.02 -0.04 2.03 1.70 1j1uA1 PRO 194 HD2 -0.27 0.20 0.31 -0.04 3.68 3.88 1j1uA1 PRO 194 HD3 -0.13 0.13 0.14 -0.04 3.65 3.75 1j1uA1 VAL 195 H -0.03 0.14 0.17 -0.55 8.24 7.97 1j1uA1 VAL 195 HA -0.03 0.06 0.68 -0.75 4.13 4.08 1j1uA1 VAL 195 HB -0.01 0.01 0.15 -0.04 2.12 2.23 1j1uA1 VAL 195 HG13 -0.01 0.05 -0.08 -0.04 0.97 0.90 1j1uA1 VAL 195 HG23 -0.04 -0.02 0.07 -0.04 0.95 0.92 1j1uA1 LEU 196 H 0.01 0.07 0.13 -0.55 8.37 8.03 1j1uA1 LEU 196 HA 0.07 0.06 0.47 -0.75 4.35 4.20 1j1uA1 LEU 196 HB2 0.08 -0.10 0.04 -0.04 1.64 1.62 1j1uA1 LEU 196 HB3 0.12 0.10 0.04 -0.04 1.64 1.87 1j1uA1 LEU 196 HG 0.04 0.02 0.01 -0.04 1.64 1.67 1j1uA1 LEU 196 HD13 0.30 -0.01 -0.15 -0.04 0.93 1.02 1j1uA1 LEU 196 HD23 0.09 0.02 -0.13 -0.04 0.89 0.83 1j1uA1 THR 197 H 0.08 0.07 0.13 -0.55 8.28 8.02 1j1uA1 THR 197 HA 0.04 0.10 0.55 -0.75 4.39 4.33 1j1uA1 THR 197 HB 0.08 -0.03 -0.05 -0.04 4.32 4.28 1j1uA1 THR 197 HG23 0.05 0.07 -0.05 -0.04 1.22 1.25 1j1uA1 GLY 198 H 0.02 0.70 0.14 -0.55 8.43 8.75 1j1uA1 GLY 198 HA2 0.04 0.15 0.66 -0.51 4.01 4.35 1j1uA1 GLY 198 HA3 0.03 -0.06 0.49 -0.51 4.01 3.95 1j1uA1 LEU 199 H 0.02 0.67 0.35 -0.55 8.37 8.86 1j1uA1 LEU 199 HA 0.05 0.10 0.31 -0.75 4.35 4.06 1j1uA1 LEU 199 HB2 -0.02 -0.04 0.01 -0.04 1.64 1.56 1j1uA1 LEU 199 HB3 0.01 0.10 0.01 -0.04 1.64 1.72 1j1uA1 LEU 199 HG 0.01 -0.00 -0.06 -0.04 1.64 1.54 1j1uA1 LEU 199 HD13 -0.06 0.04 -0.19 -0.04 0.93 0.67 1j1uA1 LEU 199 HD23 0.03 0.01 -0.10 -0.04 0.89 0.79 1j1uA1 ASP 200 H 0.01 0.00 -0.32 -0.55 8.40 7.55 1j1uA1 ASP 200 HA 0.05 0.21 0.52 -0.75 4.63 4.66 1j1uA1 ASP 200 HB2 -0.03 0.05 0.12 -0.04 2.71 2.82 1j1uA1 ASP 200 HB3 -0.01 0.02 -0.03 -0.04 2.70 2.65 1j1uA1 GLY 201 H 0.04 0.53 -0.42 -0.55 8.43 8.03 1j1uA1 GLY 201 HA2 0.05 0.17 0.36 -0.51 4.01 4.08 1j1uA1 GLY 201 HA3 -0.40 0.16 0.69 -0.51 4.01 3.95 1j1uA1 GLU 202 H -0.04 -0.06 -0.24 -0.55 8.60 7.71 1j1uA1 GLU 202 HA -0.05 0.32 0.71 -0.75 4.29 4.52 1j1uA1 GLU 202 HB2 -0.04 -0.04 0.02 -0.04 2.09 1.99 1j1uA1 GLU 202 HB3 -0.03 0.01 0.08 -0.04 1.99 2.01 1j1uA1 GLU 202 HG2 -0.05 -0.01 -0.00 -0.04 2.34 2.23 1j1uA1 GLU 202 HG3 -0.09 0.16 -0.05 -0.04 2.34 2.31 1j1uA1 GLY 210 HA2 -0.36 -0.06 0.19 -0.51 4.01 3.27 1j1uA1 GLY 210 HA3 -0.26 0.02 0.25 -0.51 4.01 3.50 1j1uA1 ASN 211 H -0.09 0.16 0.25 -0.55 8.53 8.31 1j1uA1 ASN 211 HA -0.08 0.12 0.44 -0.75 4.76 4.49 1j1uA1 ASN 211 HB2 0.01 0.09 2.32 -0.04 2.88 5.25 1j1uA1 ASN 211 HB3 0.07 0.01 -2.73 -0.04 2.79 0.10 1j1uA1 ASN 211 HD21 0.01 -0.13 0.19 -0.04 7.03 7.05 1j1uA1 ASN 211 HD22 0.03 0.11 0.37 -0.04 7.74 8.20 1j1uA1 PHE 212 H -0.82 0.40 -0.50 -0.55 8.34 6.86 1j1uA1 PHE 212 HA -0.05 0.16 0.90 -0.75 4.62 4.87 1j1uA1 PHE 212 HB2 -0.22 -0.09 -0.00 -0.04 3.15 2.79 1j1uA1 PHE 212 HB3 -0.22 0.05 -0.22 -0.04 3.06 2.63 1j1uA1 PHE 212 HD2 -0.01 -0.01 -0.58 -0.04 7.28 6.64 1j1uA1 PHE 212 HE2 0.05 -0.00 -0.15 -0.04 7.38 7.23 1j1uA1 PHE 212 HZ 0.05 0.02 -0.09 -0.04 7.32 7.27 1j1uA1 ILE 213 H 0.18 0.12 0.15 -0.55 8.25 8.15 1j1uA1 ILE 213 HA -0.01 0.20 0.82 -0.75 4.18 4.44 1j1uA1 ILE 213 HB 0.04 -0.06 0.12 -0.04 1.89 1.95 1j1uA1 ILE 213 HG12 -0.02 0.06 -0.05 -0.04 1.49 1.43 1j1uA1 ILE 213 HG13 -0.01 -0.04 -0.20 -0.04 1.21 0.91 1j1uA1 ILE 213 HG23 0.01 0.00 -0.23 -0.04 0.93 0.67 1j1uA1 ILE 213 HD13 -0.00 0.02 -0.08 -0.04 0.88 0.78 1j1uA1 ALA 214 H 0.14 0.19 0.14 -0.55 8.40 8.32 1j1uA1 ALA 214 HA 0.27 0.14 0.69 -0.75 4.34 4.68 1j1uA1 ALA 214 HB3 0.27 0.01 0.01 -0.04 1.41 1.65 1j1uA1 VAL 215 H 0.04 0.70 0.31 -0.55 8.24 8.74 1j1uA1 VAL 215 HA -0.05 0.08 0.14 -0.75 4.13 3.55 1j1uA1 VAL 215 HB -0.21 0.08 0.07 -0.04 2.12 2.03 1j1uA1 VAL 215 HG13 -0.12 -0.00 -0.16 -0.04 0.97 0.64 1j1uA1 VAL 215 HG23 -0.11 0.03 -0.11 -0.04 0.95 0.71 1j1uA1 ASP 216 H 0.03 -0.05 -0.48 -0.55 8.40 7.35 1j1uA1 ASP 216 HA -0.02 0.35 1.04 -0.75 4.63 5.25 1j1uA1 ASP 216 HB2 0.01 0.05 0.17 -0.04 2.71 2.89 1j1uA1 ASP 216 HB3 -0.01 0.04 -0.10 -0.04 2.70 2.59 1j1uA1 ASP 217 H 0.02 0.51 -0.24 -0.55 8.40 8.14 1j1uA1 ASP 217 HA 0.01 -0.01 0.48 -0.75 4.63 4.36 1j1uA1 ASP 217 HB2 0.01 0.25 0.11 -0.04 2.71 3.04 1j1uA1 ASP 217 HB3 -0.01 -0.03 -0.02 -0.04 2.70 2.60 1j1uA1 SER 218 H -0.00 0.04 0.16 -0.55 8.46 8.11 1j1uA1 SER 218 HA -0.01 0.36 0.74 -0.75 4.49 4.83 1j1uA1 SER 218 HB2 -0.01 0.03 0.14 -0.04 3.95 4.07 1j1uA1 SER 218 HB3 -0.01 0.13 0.14 -0.04 3.93 4.15 1j1uA1 PRO 219 HA -0.01 0.10 0.38 -0.51 4.44 4.41 1j1uA1 PRO 219 HB2 -0.00 -0.02 0.11 -0.04 2.28 2.32 1j1uA1 PRO 219 HB3 -0.00 0.07 0.09 -0.04 2.02 2.14 1j1uA1 PRO 219 HG2 -0.00 0.08 0.09 -0.04 2.03 2.15 1j1uA1 PRO 219 HG3 -0.00 0.13 0.09 -0.04 2.03 2.20 1j1uA1 PRO 219 HD2 -0.00 0.07 0.22 -0.04 3.68 3.93 1j1uA1 PRO 219 HD3 -0.01 0.29 0.23 -0.04 3.65 4.12 1j1uA1 GLU 220 H -0.01 0.14 -0.22 -0.55 8.60 7.97 1j1uA1 GLU 220 HA -0.00 0.09 0.31 -0.75 4.29 3.93 1j1uA1 GLU 220 HB2 -0.01 -0.03 -0.02 -0.04 2.09 1.99 1j1uA1 GLU 220 HB3 -0.01 0.04 -0.06 -0.04 1.99 1.92 1j1uA1 GLU 220 HG2 -0.00 0.04 -0.00 -0.04 2.34 2.33 1j1uA1 GLU 220 HG3 -0.00 0.03 0.01 -0.04 2.34 2.33 1j1uA1 GLU 221 H -0.01 0.09 -0.35 -0.55 8.60 7.78 1j1uA1 GLU 221 HA -0.02 0.09 0.59 -0.75 4.29 4.20 1j1uA1 GLU 221 HB2 -0.01 -0.01 0.17 -0.04 2.09 2.20 1j1uA1 GLU 221 HB3 -0.03 0.03 0.02 -0.04 1.99 1.96 1j1uA1 GLU 221 HG2 -0.02 0.06 0.05 -0.04 2.34 2.38 1j1uA1 GLU 221 HG3 -0.01 -0.05 0.02 -0.04 2.34 2.26 1j1uA1 ILE 222 H -0.01 0.71 -0.10 -0.55 8.25 8.30 1j1uA1 ILE 222 HA -0.02 0.01 0.46 -0.75 4.18 3.87 1j1uA1 ILE 222 HB -0.01 0.08 0.10 -0.04 1.89 2.03 1j1uA1 ILE 222 HG12 -0.01 -0.05 -0.07 -0.04 1.49 1.31 1j1uA1 ILE 222 HG13 -0.01 -0.06 -0.17 -0.04 1.21 0.92 1j1uA1 ILE 222 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.76 1j1uA1 ILE 222 HD13 -0.01 0.02 -0.23 -0.04 0.88 0.62 1j1uA1 ARG 223 H -0.01 0.63 -0.07 -0.55 8.46 8.46 1j1uA1 ARG 223 HA 0.00 -0.01 0.25 -0.75 4.34 3.83 1j1uA1 ARG 223 HB2 -0.00 0.08 0.10 -0.04 1.90 2.04 1j1uA1 ARG 223 HB3 0.00 -0.03 -0.11 -0.04 1.80 1.63 1j1uA1 ARG 223 HG2 0.00 -0.05 0.02 -0.04 1.67 1.61 1j1uA1 ARG 223 HG3 0.00 0.13 0.05 -0.04 1.67 1.80 1j1uA1 ARG 223 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.14 1j1uA1 ARG 223 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 1j1uA1 ALA 224 H -0.01 0.42 -0.31 -0.55 8.40 7.95 1j1uA1 ALA 224 HA -0.01 0.02 0.46 -0.75 4.34 4.06 1j1uA1 ALA 224 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1j1uA1 LYS 225 H -0.02 0.50 -0.22 -0.55 8.42 8.12 1j1uA1 LYS 225 HA -0.04 0.04 0.47 -0.75 4.32 4.04 1j1uA1 LYS 225 HB2 -0.04 0.09 0.21 -0.04 1.87 2.09 1j1uA1 LYS 225 HB3 -0.04 -0.08 -0.06 -0.04 1.79 1.56 1j1uA1 LYS 225 HG2 -0.11 0.07 0.05 -0.04 1.46 1.43 1j1uA1 LYS 225 HG3 -0.07 -0.01 0.04 -0.04 1.46 1.38 1j1uA1 LYS 225 HD2 -0.07 -0.06 -0.08 -0.04 1.69 1.44 1j1uA1 LYS 225 HD3 -0.12 -0.05 -0.04 -0.04 1.68 1.43 1j1uA1 LYS 225 HE2 -0.25 0.18 0.13 -0.04 2.99 3.01 1j1uA1 LYS 225 HE3 -0.13 -0.07 0.05 -0.04 2.99 2.80 1j1uA1 ILE 226 H -0.01 0.66 -0.10 -0.55 8.25 8.26 1j1uA1 ILE 226 HA 0.01 0.01 0.31 -0.75 4.18 3.76 1j1uA1 ILE 226 HB 0.00 0.07 0.12 -0.04 1.89 2.05 1j1uA1 ILE 226 HG12 -0.00 0.15 -0.02 -0.04 1.49 1.57 1j1uA1 ILE 226 HG13 0.01 -0.07 -0.09 -0.04 1.21 1.02 1j1uA1 ILE 226 HG23 0.01 0.00 -0.04 -0.04 0.93 0.86 1j1uA1 ILE 226 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.74 1j1uA1 LYS 227 H 0.00 0.55 -0.15 -0.55 8.42 8.27 1j1uA1 LYS 227 HA 0.02 -0.03 0.20 -0.75 4.32 3.75 1j1uA1 LYS 227 HB2 0.01 -0.05 0.09 -0.04 1.87 1.89 1j1uA1 LYS 227 HB3 0.00 0.07 0.18 -0.04 1.79 2.00 1j1uA1 LYS 227 HG2 0.01 0.04 -0.20 -0.04 1.46 1.27 1j1uA1 LYS 227 HG3 0.01 -0.07 0.00 -0.04 1.46 1.37 1j1uA1 LYS 227 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 1j1uA1 LYS 227 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.56 1j1uA1 LYS 227 HE2 0.01 -0.05 -0.04 -0.04 2.99 2.87 1j1uA1 LYS 227 HE3 0.01 0.07 -0.05 -0.04 2.99 2.97 1j1uA1 LYS 228 H 0.00 0.32 -0.41 -0.55 8.42 7.77 1j1uA1 LYS 228 HA 0.02 0.01 0.39 -0.75 4.32 3.97 1j1uA1 LYS 228 HB2 0.00 -0.08 0.06 -0.04 1.87 1.81 1j1uA1 LYS 228 HB3 -0.00 0.15 0.12 -0.04 1.79 2.02 1j1uA1 LYS 228 HG2 0.01 0.00 -0.23 -0.04 1.46 1.20 1j1uA1 LYS 228 HG3 0.01 -0.08 0.00 -0.04 1.46 1.35 1j1uA1 LYS 228 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.56 1j1uA1 LYS 228 HD3 -0.02 0.05 -0.06 -0.04 1.68 1.60 1j1uA1 LYS 228 HE2 -0.04 -0.00 -0.11 -0.04 2.99 2.80 1j1uA1 LYS 228 HE3 -0.01 -0.04 -0.13 -0.04 2.99 2.76 1j1uA1 ALA 229 H 0.02 0.27 -0.43 -0.55 8.40 7.71 1j1uA1 ALA 229 HA 0.06 -0.01 0.29 -0.75 4.34 3.93 1j1uA1 ALA 229 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 1j1uA1 TYR 230 H 0.18 0.58 0.37 -0.55 8.29 8.86 1j1uA1 TYR 230 HA 0.02 -0.01 0.45 -0.75 4.56 4.26 1j1uA1 TYR 230 HB2 0.01 0.04 0.03 -0.04 3.06 3.10 1j1uA1 TYR 230 HB3 0.02 -0.01 -0.02 -0.04 2.98 2.92 1j1uA1 TYR 230 HD2 0.02 0.03 0.03 -0.04 7.15 7.18 1j1uA1 TYR 230 HE2 0.02 0.00 -0.01 -0.04 6.85 6.82 1j1uA1 CYS 231 H -0.37 0.09 0.01 -0.55 8.50 7.69 1j1uA1 CYS 231 HA -0.18 0.04 0.52 -0.75 4.58 4.21 1j1uA1 CYS 231 HB2 -0.04 0.18 -0.40 -0.04 2.97 2.67 1j1uA1 CYS 231 HB3 -0.05 -0.03 0.11 -0.04 2.97 2.96 1j1uA1 PRO 232 HA -0.17 0.01 0.61 -0.51 4.44 4.38 1j1uA1 PRO 232 HB2 -0.09 0.08 0.06 -0.04 2.28 2.29 1j1uA1 PRO 232 HB3 -0.22 0.00 0.10 -0.04 2.02 1.86 1j1uA1 PRO 232 HG2 -0.07 0.03 0.04 -0.04 2.03 1.98 1j1uA1 PRO 232 HG3 -0.18 0.06 0.01 -0.04 2.03 1.88 1j1uA1 PRO 232 HD2 -0.31 0.12 0.06 -0.04 3.68 3.51 1j1uA1 PRO 232 HD3 -1.64 0.09 0.02 -0.04 3.65 2.08 1j1uA1 ALA 233 H -0.15 0.07 0.24 -0.55 8.40 8.02 1j1uA1 ALA 233 HA -0.41 0.03 0.51 -0.75 4.34 3.72 1j1uA1 ALA 233 HB3 -0.28 0.01 0.19 -0.04 1.41 1.29 1j1uA1 GLY 234 H -1.26 0.17 0.18 -0.55 8.43 6.98 1j1uA1 GLY 234 HA2 -0.40 0.24 0.45 -0.51 4.01 3.78 1j1uA1 GLY 234 HA3 -0.22 0.07 0.32 -0.51 4.01 3.67 1j1uA1 VAL 235 H 0.05 0.51 -0.53 -0.55 8.24 7.72 1j1uA1 VAL 235 HA 0.07 0.07 0.90 -0.75 4.13 4.42 1j1uA1 VAL 235 HB 0.04 0.09 0.03 -0.04 2.12 2.24 1j1uA1 VAL 235 HG13 0.08 -0.01 -0.14 -0.04 0.97 0.85 1j1uA1 VAL 235 HG23 0.00 0.05 -0.15 -0.04 0.95 0.82 1j1uA1 VAL 236 H 0.10 0.06 0.18 -0.55 8.24 8.03 1j1uA1 VAL 236 HA 0.07 0.16 0.74 -0.75 4.13 4.35 1j1uA1 VAL 236 HB 0.08 -0.01 0.12 -0.04 2.12 2.27 1j1uA1 VAL 236 HG13 0.08 -0.01 -0.11 -0.04 0.97 0.88 1j1uA1 VAL 236 HG23 0.14 0.02 -0.16 -0.04 0.95 0.92 1j1uA1 GLU 237 H 0.07 0.02 0.13 -0.55 8.60 8.28 1j1uA1 GLU 237 HA 0.07 0.04 0.36 -0.75 4.29 4.00 1j1uA1 GLU 237 HB2 0.06 0.06 0.02 -0.04 2.09 2.19 1j1uA1 GLU 237 HB3 0.05 0.03 0.10 -0.04 1.99 2.13 1j1uA1 GLU 237 HG2 0.07 0.02 0.12 -0.04 2.34 2.51 1j1uA1 GLU 237 HG3 0.05 0.06 0.06 -0.04 2.34 2.47 1j1uA1 GLY 238 H 0.08 0.11 0.17 -0.55 8.43 8.23 1j1uA1 GLY 238 HA2 0.09 -0.04 0.32 -0.51 4.01 3.87 1j1uA1 GLY 238 HA3 0.12 0.12 0.50 -0.51 4.01 4.24 1j1uA1 ASN 239 H 0.09 0.41 -0.42 -0.55 8.53 8.06 1j1uA1 ASN 239 HA 0.11 0.25 0.70 -0.75 4.76 5.06 1j1uA1 ASN 239 HB2 0.05 0.17 -0.15 -0.04 2.88 2.90 1j1uA1 ASN 239 HB3 0.00 -0.02 0.24 -0.04 2.79 2.97 1j1uA1 ASN 239 HD21 -0.02 -0.11 -0.06 -0.04 7.03 6.81 1j1uA1 ASN 239 HD22 0.12 0.60 0.10 -0.04 7.74 8.52 1j1uA1 PRO 240 HA 0.09 -0.04 0.45 -0.51 4.44 4.43 1j1uA1 PRO 240 HB2 0.07 -0.05 -0.13 -0.04 2.28 2.14 1j1uA1 PRO 240 HB3 0.09 0.14 -0.16 -0.04 2.02 2.04 1j1uA1 PRO 240 HG2 0.08 0.07 0.11 -0.04 2.03 2.25 1j1uA1 PRO 240 HG3 0.12 0.10 0.11 -0.04 2.03 2.32 1j1uA1 PRO 240 HD2 0.19 0.22 0.25 -0.04 3.68 4.30 1j1uA1 PRO 240 HD3 0.19 0.20 0.12 -0.04 3.65 4.13 1j1uA1 ILE 241 H 0.01 0.30 -0.18 -0.55 8.25 7.82 1j1uA1 ILE 241 HA 0.02 0.08 0.52 -0.75 4.18 4.05 1j1uA1 ILE 241 HB -0.09 -0.00 -0.01 -0.04 1.89 1.75 1j1uA1 ILE 241 HG12 -0.00 0.19 -0.01 -0.04 1.49 1.62 1j1uA1 ILE 241 HG13 -0.01 0.07 -0.05 -0.04 1.21 1.18 1j1uA1 ILE 241 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.71 1j1uA1 ILE 241 HD13 0.02 -0.02 -0.08 -0.04 0.88 0.76 1j1uA1 MET 242 H -0.09 0.19 -0.17 -0.55 8.47 7.84 1j1uA1 MET 242 HA -0.06 0.04 0.49 -0.75 4.52 4.24 1j1uA1 MET 242 HB2 -0.07 0.18 0.16 -0.04 2.15 2.38 1j1uA1 MET 242 HB3 0.02 -0.04 -0.02 -0.04 2.03 1.95 1j1uA1 MET 242 HG2 -0.62 -0.00 -0.02 -0.04 2.63 1.95 1j1uA1 MET 242 HG3 -0.44 0.05 -0.03 -0.04 2.56 2.09 1j1uA1 MET 242 HE3 -0.10 -0.01 -0.12 -0.04 2.10 1.82 1j1uA1 GLU 243 H 0.02 0.50 -0.19 -0.55 8.60 8.39 1j1uA1 GLU 243 HA -0.17 0.04 0.43 -0.75 4.29 3.83 1j1uA1 GLU 243 HB2 0.14 0.14 0.12 -0.04 2.09 2.45 1j1uA1 GLU 243 HB3 0.28 -0.03 -0.01 -0.04 1.99 2.18 1j1uA1 GLU 243 HG2 0.13 -0.02 -0.00 -0.04 2.34 2.41 1j1uA1 GLU 243 HG3 0.07 0.21 0.01 -0.04 2.34 2.59 1j1uA1 ILE 244 H 0.10 0.48 -0.28 -0.55 8.25 8.00 1j1uA1 ILE 244 HA 0.49 0.01 0.41 -0.75 4.18 4.34 1j1uA1 ILE 244 HB 0.10 0.11 0.16 -0.04 1.89 2.22 1j1uA1 ILE 244 HG12 0.17 -0.09 0.01 -0.04 1.49 1.55 1j1uA1 ILE 244 HG13 0.16 0.19 0.10 -0.04 1.21 1.62 1j1uA1 ILE 244 HG23 0.15 -0.01 -0.09 -0.04 0.93 0.93 1j1uA1 ILE 244 HD13 0.05 -0.03 -0.05 -0.04 0.88 0.81 1j1uA1 ALA 245 H 0.05 0.47 -0.23 -0.55 8.40 8.13 1j1uA1 ALA 245 HA 0.12 -0.02 0.27 -0.75 4.34 3.96 1j1uA1 ALA 245 HB3 0.20 0.00 0.04 -0.04 1.41 1.62 1j1uA1 LYS 246 H -0.31 0.42 -0.34 -0.55 8.42 7.64 1j1uA1 LYS 246 HA -0.87 -0.02 0.49 -0.75 4.32 3.17 1j1uA1 LYS 246 HB2 -1.69 -0.05 0.06 -0.04 1.87 0.15 1j1uA1 LYS 246 HB3 -1.12 0.08 0.15 -0.04 1.79 0.86 1j1uA1 LYS 246 HG2 -0.98 0.08 -0.18 -0.04 1.46 0.34 1j1uA1 LYS 246 HG3 -1.30 -0.11 0.00 -0.04 1.46 0.01 1j1uA1 LYS 246 HD2 -0.59 -0.06 -0.05 -0.04 1.69 0.96 1j1uA1 LYS 246 HD3 -1.28 0.03 -0.05 -0.04 1.68 0.34 1j1uA1 LYS 246 HE2 -0.28 0.04 -0.03 -0.04 2.99 2.67 1j1uA1 LYS 246 HE3 -0.18 -0.06 -0.03 -0.04 2.99 2.67 1j1uA1 TYR 247 H -0.28 0.55 -0.00 -0.55 8.29 8.01 1j1uA1 TYR 247 HA -0.36 0.17 0.55 -0.75 4.56 4.16 1j1uA1 TYR 247 HB2 -0.60 -0.02 0.06 -0.04 3.06 2.46 1j1uA1 TYR 247 HB3 -0.83 -0.01 0.07 -0.04 2.98 2.16 1j1uA1 TYR 247 HD2 -0.17 0.03 -0.03 -0.04 7.15 6.93 1j1uA1 TYR 247 HE2 -0.10 -0.05 -0.02 -0.04 6.85 6.64 1j1uA1 PHE 248 H 0.02 0.37 -0.09 -0.55 8.34 8.09 1j1uA1 PHE 248 HA 0.00 0.25 1.05 -0.75 4.62 5.17 1j1uA1 PHE 248 HB2 0.06 0.04 0.04 -0.04 3.15 3.25 1j1uA1 PHE 248 HB3 0.08 -0.04 -0.01 -0.04 3.06 3.05 1j1uA1 PHE 248 HD2 -0.01 0.04 0.00 -0.04 7.28 7.28 1j1uA1 PHE 248 HE2 -0.00 -0.06 -0.14 -0.04 7.38 7.13 1j1uA1 PHE 248 HZ 0.06 0.05 -0.02 -0.04 7.32 7.37 1j1uA1 LEU 249 H 0.11 0.20 0.02 -0.55 8.37 8.16 1j1uA1 LEU 249 HA 0.01 0.06 0.46 -0.75 4.35 4.13 1j1uA1 LEU 249 HB2 0.03 0.14 0.15 -0.04 1.64 1.93 1j1uA1 LEU 249 HB3 -0.33 0.03 -0.04 -0.04 1.64 1.26 1j1uA1 LEU 249 HG -0.04 -0.01 -0.01 -0.04 1.64 1.54 1j1uA1 LEU 249 HD13 0.10 0.02 -0.21 -0.04 0.93 0.80 1j1uA1 LEU 249 HD23 -0.00 -0.03 -0.08 -0.04 0.89 0.74 1j1uA1 GLU 250 H -0.14 0.08 0.15 -0.55 8.60 8.15 1j1uA1 GLU 250 HA 0.01 0.19 0.82 -0.75 4.29 4.55 1j1uA1 GLU 250 HB2 -0.02 0.01 0.06 -0.04 2.09 2.10 1j1uA1 GLU 250 HB3 -0.06 -0.02 -0.03 -0.04 1.99 1.84 1j1uA1 GLU 250 HG2 0.02 0.09 -0.01 -0.04 2.34 2.40 1j1uA1 GLU 250 HG3 0.03 0.02 0.08 -0.04 2.34 2.43 1j1uA1 TYR 251 H 0.16 0.25 0.15 -0.55 8.29 8.29 1j1uA1 TYR 251 HA 0.03 0.07 0.35 -0.75 4.56 4.26 1j1uA1 TYR 251 HB2 0.03 0.01 0.01 -0.04 3.06 3.07 1j1uA1 TYR 251 HB3 0.03 0.07 -0.26 -0.04 2.98 2.77 1j1uA1 TYR 251 HD2 0.03 0.06 -0.24 -0.04 7.15 6.96 1j1uA1 TYR 251 HE2 0.05 0.14 -0.17 -0.04 6.85 6.82 1j1uA1 PRO 252 HA 0.18 0.13 0.44 -0.51 4.44 4.68 1j1uA1 PRO 252 HB2 0.04 -0.00 -0.03 -0.04 2.28 2.24 1j1uA1 PRO 252 HB3 0.06 -0.02 -0.06 -0.04 2.02 1.96 1j1uA1 PRO 252 HG2 0.05 -0.00 0.07 -0.04 2.03 2.10 1j1uA1 PRO 252 HG3 0.07 0.02 0.12 -0.04 2.03 2.20 1j1uA1 PRO 252 HD2 0.05 0.06 0.37 -0.04 3.68 4.12 1j1uA1 PRO 252 HD3 0.08 0.14 0.06 -0.04 3.65 3.88 1j1uA1 LEU 253 H 0.12 0.59 0.31 -0.55 8.37 8.85 1j1uA1 LEU 253 HA -0.06 0.22 0.94 -0.75 4.35 4.69 1j1uA1 LEU 253 HB2 -0.42 0.28 -0.04 -0.04 1.64 1.42 1j1uA1 LEU 253 HB3 0.03 -0.11 0.09 -0.04 1.64 1.61 1j1uA1 LEU 253 HG -0.03 0.01 -0.33 -0.04 1.64 1.25 1j1uA1 LEU 253 HD13 -0.17 0.02 -0.04 -0.04 0.93 0.69 1j1uA1 LEU 253 HD23 0.04 -0.03 -0.13 -0.04 0.89 0.73 1j1uA1 THR 254 H -0.01 0.23 0.15 -0.55 8.28 8.11 1j1uA1 THR 254 HA 0.03 0.23 1.10 -0.75 4.39 4.99 1j1uA1 THR 254 HB 0.01 0.00 0.13 -0.04 4.32 4.42 1j1uA1 THR 254 HG23 0.02 -0.01 -0.28 -0.04 1.22 0.91 1j1uA1 ILE 255 H 0.03 0.86 0.34 -0.55 8.25 8.94 1j1uA1 ILE 255 HA 0.03 0.12 0.81 -0.75 4.18 4.38 1j1uA1 ILE 255 HB 0.05 0.01 0.09 -0.04 1.89 2.00 1j1uA1 ILE 255 HG12 0.04 0.02 -0.15 -0.04 1.49 1.36 1j1uA1 ILE 255 HG13 0.05 -0.03 -0.26 -0.04 1.21 0.93 1j1uA1 ILE 255 HG23 0.05 0.01 -0.26 -0.04 0.93 0.69 1j1uA1 ILE 255 HD13 0.07 -0.01 -0.13 -0.04 0.88 0.77 1j1uA1 LYS 256 H 0.03 0.16 0.14 -0.55 8.42 8.19 1j1uA1 LYS 256 HA 0.03 0.01 0.46 -0.75 4.32 4.07 1j1uA1 LYS 256 HB2 0.03 0.01 0.10 -0.04 1.87 1.96 1j1uA1 LYS 256 HB3 0.03 -0.02 -0.02 -0.04 1.79 1.73 1j1uA1 LYS 256 HG2 0.02 -0.02 -0.03 -0.04 1.46 1.39 1j1uA1 LYS 256 HG3 0.02 0.05 -0.05 -0.04 1.46 1.44 1j1uA1 LYS 256 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 1j1uA1 LYS 256 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1j1uA1 LYS 256 HE2 0.02 -0.02 0.01 -0.04 2.99 2.95 1j1uA1 LYS 256 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.95 1j1uA1 ARG 257 H 0.04 0.21 0.04 -0.55 8.46 8.21 1j1uA1 ARG 257 HA 0.07 0.14 0.53 -0.75 4.34 4.34 1j1uA1 ARG 257 HB2 0.10 0.02 -0.37 -0.04 1.90 1.61 1j1uA1 ARG 257 HB3 0.10 -0.06 0.02 -0.04 1.80 1.82 1j1uA1 ARG 257 HG2 0.06 -0.07 -0.27 -0.04 1.67 1.35 1j1uA1 ARG 257 HG3 0.06 -0.08 -0.73 -0.04 1.67 0.87 1j1uA1 ARG 257 HD2 0.06 -0.08 -0.15 -0.04 3.22 3.01 1j1uA1 ARG 257 HD3 0.07 0.21 -0.25 -0.04 3.22 3.20 1j1uA1 PRO 258 HA 0.02 0.07 0.40 -0.51 4.44 4.42 1j1uA1 PRO 258 HB2 -0.00 -0.05 0.03 -0.04 2.28 2.22 1j1uA1 PRO 258 HB3 -0.02 0.05 0.09 -0.04 2.02 2.10 1j1uA1 PRO 258 HG2 0.22 0.08 0.04 -0.04 2.03 2.33 1j1uA1 PRO 258 HG3 0.09 0.07 0.02 -0.04 2.03 2.17 1j1uA1 PRO 258 HD2 0.36 0.11 0.13 -0.04 3.68 4.25 1j1uA1 PRO 258 HD3 0.13 0.19 0.15 -0.04 3.65 4.08 1j1uA1 GLU 259 H -0.02 0.18 0.22 -0.55 8.60 8.43 1j1uA1 GLU 259 HA -0.00 0.12 0.38 -0.75 4.29 4.03 1j1uA1 GLU 259 HB2 -0.05 -0.04 0.15 -0.04 2.09 2.12 1j1uA1 GLU 259 HB3 -0.03 0.08 0.06 -0.04 1.99 2.07 1j1uA1 GLU 259 HG2 -0.01 -0.05 0.18 -0.04 2.34 2.42 1j1uA1 GLU 259 HG3 -0.02 0.04 0.08 -0.04 2.34 2.41 1j1uA1 LYS 260 H -0.15 0.03 -0.22 -0.55 8.42 7.52 1j1uA1 LYS 260 HA -0.18 0.07 0.30 -0.75 4.32 3.76 1j1uA1 LYS 260 HB2 -0.29 -0.03 0.07 -0.04 1.87 1.59 1j1uA1 LYS 260 HB3 -0.61 -0.05 -0.05 -0.04 1.79 1.04 1j1uA1 LYS 260 HG2 -0.97 0.07 -0.21 -0.04 1.46 0.31 1j1uA1 LYS 260 HG3 -0.35 0.01 0.03 -0.04 1.46 1.11 1j1uA1 LYS 260 HD2 -0.36 -0.04 -0.01 -0.04 1.69 1.24 1j1uA1 LYS 260 HD3 -1.06 0.00 -0.06 -0.04 1.68 0.52 1j1uA1 LYS 260 HE2 -0.26 0.02 -0.02 -0.04 2.99 2.69 1j1uA1 LYS 260 HE3 -0.19 0.00 -0.00 -0.04 2.99 2.75 1j1uA1 PHE 261 H -0.05 0.47 -0.44 -0.55 8.34 7.77 1j1uA1 PHE 261 HA -0.01 0.23 1.01 -0.75 4.62 5.10 1j1uA1 PHE 261 HB2 -0.02 0.01 0.06 -0.04 3.15 3.16 1j1uA1 PHE 261 HB3 -0.02 0.01 0.19 -0.04 3.06 3.21 1j1uA1 PHE 261 HD2 -0.04 0.05 0.02 -0.04 7.28 7.26 1j1uA1 PHE 261 HE2 -0.06 0.00 -0.02 -0.04 7.38 7.26 1j1uA1 PHE 261 HZ -0.07 -0.00 -0.02 -0.04 7.32 7.18 1j1uA1 GLY 262 H 0.03 0.62 -0.11 -0.55 8.43 8.42 1j1uA1 GLY 262 HA2 0.04 -0.07 0.29 -0.51 4.01 3.77 1j1uA1 GLY 262 HA3 0.07 0.23 0.92 -0.51 4.01 4.71 1j1uA1 GLY 263 H 0.06 0.28 -0.27 -0.55 8.43 7.96 1j1uA1 GLY 263 HA2 0.03 -0.02 0.05 -0.51 4.01 3.56 1j1uA1 GLY 263 HA3 0.02 0.05 0.52 -0.51 4.01 4.08 1j1uA1 ASP 264 H 0.02 -0.01 0.15 -0.55 8.40 8.01 1j1uA1 ASP 264 HA 0.04 0.13 0.28 -0.75 4.63 4.32 1j1uA1 ASP 264 HB2 0.02 -0.03 0.05 -0.04 2.71 2.71 1j1uA1 ASP 264 HB3 0.02 0.04 -0.07 -0.04 2.70 2.65 1j1uA1 LEU 265 H 0.04 0.52 0.29 -0.55 8.37 8.67 1j1uA1 LEU 265 HA 0.03 0.14 0.72 -0.75 4.35 4.49 1j1uA1 LEU 265 HB2 0.03 -0.03 0.07 -0.04 1.64 1.67 1j1uA1 LEU 265 HB3 0.04 0.19 -0.27 -0.04 1.64 1.56 1j1uA1 LEU 265 HG 0.05 -0.12 -0.27 -0.04 1.64 1.25 1j1uA1 LEU 265 HD13 0.04 0.00 -0.15 -0.04 0.93 0.78 1j1uA1 LEU 265 HD23 0.05 0.04 -0.08 -0.04 0.89 0.87 1j1uA1 THR 266 H 0.03 0.22 0.15 -0.55 8.28 8.13 1j1uA1 THR 266 HA 0.04 0.32 1.06 -0.75 4.39 5.06 1j1uA1 THR 266 HB 0.03 -0.02 0.08 -0.04 4.32 4.37 1j1uA1 THR 266 HG23 0.04 -0.01 -0.26 -0.04 1.22 0.95 1j1uA1 VAL 267 H 0.08 0.77 0.35 -0.55 8.24 8.89 1j1uA1 VAL 267 HA 0.05 0.19 0.98 -0.75 4.13 4.59 1j1uA1 VAL 267 HB 0.05 -0.13 0.01 -0.04 2.12 2.02 1j1uA1 VAL 267 HG13 0.05 0.02 -0.19 -0.04 0.97 0.81 1j1uA1 VAL 267 HG23 0.24 0.02 -0.00 -0.04 0.95 1.17 1j1uA1 ASN 268 H 0.03 0.15 0.13 -0.55 8.53 8.29 1j1uA1 ASN 268 HA 0.10 0.20 0.88 -0.75 4.76 5.19 1j1uA1 ASN 268 HB2 0.02 -0.03 0.09 -0.04 2.88 2.92 1j1uA1 ASN 268 HB3 0.03 0.06 0.11 -0.04 2.79 2.95 1j1uA1 ASN 268 HD21 0.02 0.05 -0.05 -0.04 7.03 7.01 1j1uA1 ASN 268 HD22 0.02 -0.02 0.01 -0.04 7.74 7.71 1j1uA1 SER 269 H -0.04 0.15 -0.02 -0.55 8.46 8.00 1j1uA1 SER 269 HA -0.20 0.31 0.70 -0.75 4.49 4.54 1j1uA1 SER 269 HB2 -0.15 0.02 0.11 -0.04 3.95 3.88 1j1uA1 SER 269 HB3 -0.06 0.20 -0.24 -0.04 3.93 3.79 1j1uA1 TYR 270 H -0.63 0.32 0.13 -0.55 8.29 7.56 1j1uA1 TYR 270 HA -0.75 0.12 0.33 -0.75 4.56 3.52 1j1uA1 TYR 270 HB2 -0.49 0.24 0.07 -0.04 3.06 2.84 1j1uA1 TYR 270 HB3 -0.33 -0.01 0.07 -0.04 2.98 2.67 1j1uA1 TYR 270 HD2 -0.10 0.04 -0.19 -0.04 7.15 6.85 1j1uA1 TYR 270 HE2 -0.11 0.02 -0.07 -0.04 6.85 6.64 1j1uA1 GLU 271 H -0.19 0.12 -0.16 -0.55 8.60 7.82 1j1uA1 GLU 271 HA -0.31 0.12 0.42 -0.75 4.29 3.77 1j1uA1 GLU 271 HB2 -0.10 -0.03 0.01 -0.04 2.09 1.93 1j1uA1 GLU 271 HB3 -0.09 0.04 -0.05 -0.04 1.99 1.85 1j1uA1 GLU 271 HG2 -0.04 0.06 0.00 -0.04 2.34 2.33 1j1uA1 GLU 271 HG3 -0.04 0.04 0.01 -0.04 2.34 2.31 1j1uA1 GLU 272 H -0.17 0.08 -0.34 -0.55 8.60 7.62 1j1uA1 GLU 272 HA -0.08 0.12 0.55 -0.75 4.29 4.12 1j1uA1 GLU 272 HB2 -0.06 0.00 0.09 -0.04 2.09 2.09 1j1uA1 GLU 272 HB3 -0.06 -0.02 0.10 -0.04 1.99 1.96 1j1uA1 GLU 272 HG2 -0.02 0.04 -0.17 -0.04 2.34 2.15 1j1uA1 GLU 272 HG3 -0.03 0.04 0.07 -0.04 2.34 2.38 1j1uA1 LEU 273 H -0.19 0.47 -0.09 -0.55 8.37 8.00 1j1uA1 LEU 273 HA -0.02 0.03 0.45 -0.75 4.35 4.06 1j1uA1 LEU 273 HB2 0.07 0.01 0.05 -0.04 1.64 1.73 1j1uA1 LEU 273 HB3 -0.26 0.13 0.12 -0.04 1.64 1.58 1j1uA1 LEU 273 HG -0.04 -0.04 -0.25 -0.04 1.64 1.27 1j1uA1 LEU 273 HD13 0.09 -0.00 -0.06 -0.04 0.93 0.92 1j1uA1 LEU 273 HD23 0.13 0.02 -0.11 -0.04 0.89 0.89 1j1uA1 GLU 274 H -0.49 0.53 -0.28 -0.55 8.60 7.81 1j1uA1 GLU 274 HA -0.17 0.02 0.28 -0.75 4.29 3.67 1j1uA1 GLU 274 HB2 -0.94 0.03 0.05 -0.04 2.09 1.19 1j1uA1 GLU 274 HB3 -0.43 0.10 0.14 -0.04 1.99 1.77 1j1uA1 GLU 274 HG2 -0.10 0.02 -0.24 -0.04 2.34 1.98 1j1uA1 GLU 274 HG3 -0.08 -0.05 0.01 -0.04 2.34 2.19 1j1uA1 SER 275 H -0.13 0.36 -0.28 -0.55 8.46 7.87 1j1uA1 SER 275 HA -0.03 0.04 0.44 -0.75 4.49 4.18 1j1uA1 SER 275 HB2 -0.06 0.07 0.15 -0.04 3.95 4.07 1j1uA1 SER 275 HB3 -0.05 0.04 0.17 -0.04 3.93 4.05 1j1uA1 LEU 276 H -0.02 0.57 -0.10 -0.55 8.37 8.27 1j1uA1 LEU 276 HA -0.00 0.01 0.34 -0.75 4.35 3.94 1j1uA1 LEU 276 HB2 0.03 0.12 0.09 -0.04 1.64 1.84 1j1uA1 LEU 276 HB3 0.03 -0.05 -0.07 -0.04 1.64 1.51 1j1uA1 LEU 276 HG -0.01 0.13 0.07 -0.04 1.64 1.78 1j1uA1 LEU 276 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.81 1j1uA1 LEU 276 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.82 1j1uA1 PHE 277 H 0.11 0.54 -0.34 -0.55 8.34 8.11 1j1uA1 PHE 277 HA -0.04 0.07 0.54 -0.75 4.62 4.44 1j1uA1 PHE 277 HB2 -0.05 0.06 0.02 -0.04 3.15 3.13 1j1uA1 PHE 277 HB3 -0.06 0.06 0.00 -0.04 3.06 3.02 1j1uA1 PHE 277 HD2 -0.04 0.02 -0.26 -0.04 7.28 6.96 1j1uA1 PHE 277 HE2 -0.07 0.16 -0.16 -0.04 7.38 7.26 1j1uA1 PHE 277 HZ -0.10 0.08 -0.18 -0.04 7.32 7.07 1j1uA1 LYS 278 H 0.08 0.63 -0.03 -0.55 8.42 8.55 1j1uA1 LYS 278 HA -0.06 0.11 0.62 -0.75 4.32 4.24 1j1uA1 LYS 278 HB2 0.00 0.07 0.22 -0.04 1.87 2.12 1j1uA1 LYS 278 HB3 -0.01 -0.05 0.03 -0.04 1.79 1.71 1j1uA1 LYS 278 HG2 0.03 0.08 0.14 -0.04 1.46 1.67 1j1uA1 LYS 278 HG3 0.09 -0.04 0.06 -0.04 1.46 1.53 1j1uA1 LYS 278 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 1j1uA1 LYS 278 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1j1uA1 LYS 278 HE2 0.05 -0.04 0.06 -0.04 2.99 3.01 1j1uA1 LYS 278 HE3 0.03 -0.04 -0.00 -0.04 2.99 2.94 1j1uA1 ASN 279 H -0.04 0.54 -0.21 -0.55 8.53 8.27 1j1uA1 ASN 279 HA -0.05 0.13 0.62 -0.75 4.76 4.70 1j1uA1 ASN 279 HB2 -0.03 0.01 0.08 -0.04 2.88 2.89 1j1uA1 ASN 279 HB3 -0.03 -0.04 0.12 -0.04 2.79 2.80 1j1uA1 ASN 279 HD21 -0.02 -0.08 0.00 -0.04 7.03 6.89 1j1uA1 ASN 279 HD22 -0.02 0.11 -0.02 -0.04 7.74 7.76 1j1uA1 LYS 280 H -0.17 0.30 -0.81 -0.55 8.42 7.19 1j1uA1 LYS 280 HA -0.25 0.07 0.29 -0.75 4.32 3.68 1j1uA1 LYS 280 HB2 -0.09 0.22 -0.13 -0.04 1.87 1.83 1j1uA1 LYS 280 HB3 -0.12 -0.10 0.17 -0.04 1.79 1.70 1j1uA1 LYS 280 HG2 -0.28 -0.08 -0.05 -0.04 1.46 1.01 1j1uA1 LYS 280 HG3 -0.17 0.16 -0.25 -0.04 1.46 1.15 1j1uA1 LYS 280 HD2 -0.09 0.00 -0.08 -0.04 1.69 1.49 1j1uA1 LYS 280 HD3 -0.12 -0.08 -0.04 -0.04 1.68 1.40 1j1uA1 LYS 280 HE2 -0.16 0.05 -0.24 -0.04 2.99 2.60 1j1uA1 LYS 280 HE3 -0.09 0.03 -0.06 -0.04 2.99 2.83 1j1uA1 GLU 281 H -0.05 0.31 -0.17 -0.55 8.60 8.14 1j1uA1 GLU 281 HA -0.01 0.12 0.62 -0.75 4.29 4.27 1j1uA1 GLU 281 HB2 -0.00 -0.01 0.04 -0.04 2.09 2.08 1j1uA1 GLU 281 HB3 -0.00 -0.01 0.12 -0.04 1.99 2.06 1j1uA1 GLU 281 HG2 0.02 -0.07 -0.05 -0.04 2.34 2.20 1j1uA1 GLU 281 HG3 0.03 -0.00 -0.41 -0.04 2.34 1.91 1j1uA1 LEU 282 H -0.02 0.32 -0.16 -0.55 8.37 7.96 1j1uA1 LEU 282 HA 0.07 0.14 0.75 -0.75 4.35 4.56 1j1uA1 LEU 282 HB2 0.08 -0.00 -0.20 -0.04 1.64 1.48 1j1uA1 LEU 282 HB3 0.18 -0.04 -0.17 -0.04 1.64 1.57 1j1uA1 LEU 282 HG 0.20 0.04 -0.35 -0.04 1.64 1.49 1j1uA1 LEU 282 HD13 0.09 -0.00 -0.13 -0.04 0.93 0.84 1j1uA1 LEU 282 HD23 0.14 -0.02 -0.13 -0.04 0.89 0.84 1j1uA1 HIS 283 H 0.11 0.16 0.04 -0.55 8.41 8.18 1j1uA1 HIS 283 HA -0.09 0.19 0.50 -0.75 4.63 4.48 1j1uA1 HIS 283 HB2 -0.15 0.16 0.08 -0.04 3.26 3.32 1j1uA1 HIS 283 HB3 -0.14 -0.13 0.14 -0.04 3.20 3.02 1j1uA1 HIS 283 HD2 -0.15 0.08 0.05 -0.04 6.97 6.91 1j1uA1 HIS 283 HE1 -0.08 0.06 0.05 -0.04 7.75 7.74 1j1uA1 PRO 284 HA 0.22 0.07 0.40 -0.51 4.44 4.61 1j1uA1 PRO 284 HB2 -0.08 -0.02 0.10 -0.04 2.28 2.25 1j1uA1 PRO 284 HB3 0.02 0.15 0.09 -0.04 2.02 2.23 1j1uA1 PRO 284 HG2 -0.25 0.04 0.14 -0.04 2.03 1.92 1j1uA1 PRO 284 HG3 0.02 0.08 -0.01 -0.04 2.03 2.08 1j1uA1 PRO 284 HD2 -1.43 0.08 0.26 -0.04 3.68 2.55 1j1uA1 PRO 284 HD3 -0.46 0.20 0.28 -0.04 3.65 3.63 1j1uA1 MET 285 H 0.61 0.11 -0.23 -0.55 8.47 8.42 1j1uA1 MET 285 HA 0.08 0.12 0.30 -0.75 4.52 4.26 1j1uA1 MET 285 HB2 0.12 0.04 0.09 -0.04 2.15 2.35 1j1uA1 MET 285 HB3 -0.05 -0.02 0.04 -0.04 2.03 1.97 1j1uA1 MET 285 HG2 0.02 -0.03 -0.07 -0.04 2.63 2.51 1j1uA1 MET 285 HG3 0.03 0.05 0.03 -0.04 2.56 2.63 1j1uA1 MET 285 HE3 -0.03 0.01 0.00 -0.04 2.10 2.04 1j1uA1 ASP 286 H 0.10 0.12 -0.14 -0.55 8.40 7.94 1j1uA1 ASP 286 HA 0.04 0.07 0.54 -0.75 4.63 4.53 1j1uA1 ASP 286 HB2 0.07 0.04 0.03 -0.04 2.71 2.81 1j1uA1 ASP 286 HB3 0.06 0.12 0.01 -0.04 2.70 2.84 1j1uA1 LEU 287 H 0.11 0.49 -0.26 -0.55 8.37 8.16 1j1uA1 LEU 287 HA 0.05 0.02 0.37 -0.75 4.35 4.04 1j1uA1 LEU 287 HB2 0.12 0.09 -0.05 -0.04 1.64 1.76 1j1uA1 LEU 287 HB3 0.02 0.13 -0.01 -0.04 1.64 1.74 1j1uA1 LEU 287 HG -0.13 0.01 -0.13 -0.04 1.64 1.35 1j1uA1 LEU 287 HD13 -0.33 -0.01 -0.19 -0.04 0.93 0.36 1j1uA1 LEU 287 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.72 1j1uA1 LYS 288 H 0.05 0.71 -0.08 -0.55 8.42 8.54 1j1uA1 LYS 288 HA 0.02 -0.02 0.35 -0.75 4.32 3.91 1j1uA1 LYS 288 HB2 0.04 0.08 0.15 -0.04 1.87 2.09 1j1uA1 LYS 288 HB3 0.02 -0.05 -0.08 -0.04 1.79 1.64 1j1uA1 LYS 288 HG2 0.01 -0.05 -0.03 -0.04 1.46 1.35 1j1uA1 LYS 288 HG3 0.02 0.01 -0.00 -0.04 1.46 1.44 1j1uA1 LYS 288 HD2 0.03 -0.12 -0.15 -0.04 1.69 1.41 1j1uA1 LYS 288 HD3 0.02 -0.02 -0.15 -0.04 1.68 1.49 1j1uA1 LYS 288 HE2 0.01 0.04 -0.05 -0.04 2.99 2.96 1j1uA1 LYS 288 HE3 0.00 -0.14 -0.10 -0.04 2.99 2.71 1j1uA1 ASN 289 H 0.04 0.61 -0.12 -0.55 8.53 8.51 1j1uA1 ASN 289 HA 0.02 -0.02 0.31 -0.75 4.76 4.32 1j1uA1 ASN 289 HB2 0.03 0.13 0.13 -0.04 2.88 3.13 1j1uA1 ASN 289 HB3 0.03 -0.06 -0.02 -0.04 2.79 2.69 1j1uA1 ASN 289 HD21 0.03 -0.06 -0.06 -0.04 7.03 6.89 1j1uA1 ASN 289 HD22 0.03 0.02 -0.03 -0.04 7.74 7.72 1j1uA1 ALA 290 H 0.03 0.55 -0.26 -0.55 8.40 8.17 1j1uA1 ALA 290 HA 0.02 0.00 0.58 -0.75 4.34 4.19 1j1uA1 ALA 290 HB3 0.03 0.02 0.10 -0.04 1.41 1.51 1j1uA1 VAL 291 H 0.02 0.80 -0.05 -0.55 8.24 8.46 1j1uA1 VAL 291 HA 0.02 0.03 0.39 -0.75 4.13 3.82 1j1uA1 VAL 291 HB 0.02 0.06 0.13 -0.04 2.12 2.29 1j1uA1 VAL 291 HG13 0.04 -0.02 -0.14 -0.04 0.97 0.80 1j1uA1 VAL 291 HG23 0.03 0.04 -0.03 -0.04 0.95 0.94 1j1uA1 ALA 292 H 0.02 0.84 -0.06 -0.55 8.40 8.65 1j1uA1 ALA 292 HA 0.01 -0.02 0.27 -0.75 4.34 3.84 1j1uA1 ALA 292 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 1j1uA1 GLU 293 H 0.01 0.52 -0.19 -0.55 8.60 8.40 1j1uA1 GLU 293 HA 0.01 -0.01 0.35 -0.75 4.29 3.87 1j1uA1 GLU 293 HB2 0.01 0.11 0.15 -0.04 2.09 2.31 1j1uA1 GLU 293 HB3 0.01 -0.05 0.06 -0.04 1.99 1.97 1j1uA1 GLU 293 HG2 0.01 0.19 0.15 -0.04 2.34 2.65 1j1uA1 GLU 293 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 1j1uA1 GLU 294 H 0.01 0.64 -0.14 -0.55 8.60 8.56 1j1uA1 GLU 294 HA 0.00 0.02 0.55 -0.75 4.29 4.10 1j1uA1 GLU 294 HB2 0.01 0.05 0.13 -0.04 2.09 2.24 1j1uA1 GLU 294 HB3 -0.00 -0.05 0.03 -0.04 1.99 1.92 1j1uA1 GLU 294 HG2 -0.01 0.16 0.14 -0.04 2.34 2.60 1j1uA1 GLU 294 HG3 -0.04 -0.06 0.02 -0.04 2.34 2.22 1j1uA1 LEU 295 H 0.02 0.79 -0.11 -0.55 8.37 8.52 1j1uA1 LEU 295 HA 0.03 0.03 0.32 -0.75 4.35 3.98 1j1uA1 LEU 295 HB2 0.01 0.30 0.13 -0.04 1.64 2.04 1j1uA1 LEU 295 HB3 -0.01 -0.04 -0.09 -0.04 1.64 1.47 1j1uA1 LEU 295 HG -0.00 0.00 -0.04 -0.04 1.64 1.56 1j1uA1 LEU 295 HD13 -0.04 -0.03 -0.09 -0.04 0.93 0.73 1j1uA1 LEU 295 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.73 1j1uA1 ILE 296 H 0.00 0.72 -0.08 -0.55 8.25 8.35 1j1uA1 ILE 296 HA -0.01 -0.02 0.41 -0.75 4.18 3.81 1j1uA1 ILE 296 HB 0.00 0.14 0.18 -0.04 1.89 2.18 1j1uA1 ILE 296 HG12 -0.00 -0.11 0.04 -0.04 1.49 1.38 1j1uA1 ILE 296 HG13 -0.00 0.11 0.09 -0.04 1.21 1.37 1j1uA1 ILE 296 HG23 -0.00 -0.02 -0.05 -0.04 0.93 0.81 1j1uA1 ILE 296 HD13 0.00 -0.03 -0.03 -0.04 0.88 0.78 1j1uA1 LYS 297 H 0.01 0.43 -0.26 -0.55 8.42 8.05 1j1uA1 LYS 297 HA 0.01 0.00 0.33 -0.75 4.32 3.90 1j1uA1 LYS 297 HB2 0.01 0.14 0.16 -0.04 1.87 2.14 1j1uA1 LYS 297 HB3 0.01 -0.03 0.04 -0.04 1.79 1.77 1j1uA1 LYS 297 HG2 0.01 -0.07 0.04 -0.04 1.46 1.40 1j1uA1 LYS 297 HG3 0.01 0.10 0.10 -0.04 1.46 1.63 1j1uA1 LYS 297 HD2 0.01 0.04 0.04 -0.04 1.69 1.73 1j1uA1 LYS 297 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 1j1uA1 LYS 297 HE2 0.01 0.05 -0.02 -0.04 2.99 2.98 1j1uA1 LYS 297 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.92 1j1uA1 ILE 298 H 0.03 0.41 -0.19 -0.55 8.25 7.95 1j1uA1 ILE 298 HA 0.06 0.05 0.51 -0.75 4.18 4.04 1j1uA1 ILE 298 HB 0.08 0.02 0.16 -0.04 1.89 2.10 1j1uA1 ILE 298 HG12 0.10 0.01 0.03 -0.04 1.49 1.59 1j1uA1 ILE 298 HG13 0.05 -0.03 0.03 -0.04 1.21 1.22 1j1uA1 ILE 298 HG23 0.24 -0.01 -0.10 -0.04 0.93 1.02 1j1uA1 ILE 298 HD13 0.10 -0.03 -0.21 -0.04 0.88 0.70 1j1uA1 LEU 299 H 0.00 0.57 -0.07 -0.55 8.37 8.32 1j1uA1 LEU 299 HA -0.08 0.12 0.73 -0.75 4.35 4.37 1j1uA1 LEU 299 HB2 -0.04 0.04 0.04 -0.04 1.64 1.65 1j1uA1 LEU 299 HB3 -0.08 0.10 0.18 -0.04 1.64 1.80 1j1uA1 LEU 299 HG -0.03 0.10 0.03 -0.04 1.64 1.70 1j1uA1 LEU 299 HD13 -0.06 -0.04 -0.10 -0.04 0.93 0.69 1j1uA1 LEU 299 HD23 -0.19 -0.01 -0.04 -0.04 0.89 0.61 1j1uA1 GLU 300 H -0.00 0.33 -0.38 -0.55 8.60 8.00 1j1uA1 GLU 300 HA -0.02 -0.02 0.45 -0.75 4.29 3.95 1j1uA1 GLU 300 HB2 -0.00 0.14 0.16 -0.04 2.09 2.35 1j1uA1 GLU 300 HB3 0.00 0.13 0.12 -0.04 1.99 2.20 1j1uA1 GLU 300 HG2 -0.01 -0.07 -0.05 -0.04 2.34 2.17 1j1uA1 GLU 300 HG3 -0.00 -0.07 0.02 -0.04 2.34 2.25 1j1uA1 PRO 301 HA -0.00 0.01 0.48 -0.51 4.44 4.42 1j1uA1 PRO 301 HB2 0.01 0.09 -0.02 -0.04 2.28 2.31 1j1uA1 PRO 301 HB3 0.01 -0.03 0.10 -0.04 2.02 2.06 1j1uA1 PRO 301 HG2 0.02 0.15 0.04 -0.04 2.03 2.19 1j1uA1 PRO 301 HG3 0.03 0.02 0.08 -0.04 2.03 2.12 1j1uA1 PRO 301 HD2 0.01 0.15 -0.15 -0.04 3.68 3.65 1j1uA1 PRO 301 HD3 0.01 0.06 0.10 -0.04 3.65 3.78 1j1uA1 ILE 302 H -0.04 0.24 -0.54 -0.55 8.25 7.37 1j1uA1 ILE 302 HA -0.05 0.19 0.44 -0.75 4.18 4.01 1j1uA1 ILE 302 HB -0.12 0.14 0.17 -0.04 1.89 2.04 1j1uA1 ILE 302 HG12 -0.10 0.09 -0.17 -0.04 1.49 1.27 1j1uA1 ILE 302 HG13 -0.07 0.03 0.00 -0.04 1.21 1.13 1j1uA1 ILE 302 HG23 -0.13 -0.05 -0.28 -0.04 0.93 0.43 1j1uA1 ILE 302 HD13 -0.47 -0.03 0.01 -0.04 0.88 0.35 1j1uA1 ARG 303 H -0.05 0.68 0.15 -0.55 8.46 8.69 1j1uA1 ARG 303 HA -0.03 -0.07 0.44 -0.75 4.34 3.92 1j1uA1 ARG 303 HB2 -0.03 0.10 0.20 -0.04 1.90 2.13 1j1uA1 ARG 303 HB3 -0.02 0.08 0.13 -0.04 1.80 1.95 1j1uA1 ARG 303 HG2 -0.01 -0.02 -0.12 -0.04 1.67 1.48 1j1uA1 ARG 303 HG3 -0.01 -0.08 0.10 -0.04 1.67 1.65 1j1uA1 ARG 303 HD2 -0.01 -0.08 -0.12 -0.04 3.22 2.97 1j1uA1 ARG 303 HD3 -0.01 0.11 -0.13 -0.04 3.22 3.14 1j1uA1 LYS 304 H -0.02 0.42 -0.58 -0.55 8.42 7.69 1j1uA1 LYS 304 HA -0.01 -0.06 0.37 -0.75 4.32 3.87 1j1uA1 LYS 304 HB2 -0.01 0.23 0.21 -0.04 1.87 2.26 1j1uA1 LYS 304 HB3 -0.01 0.10 -0.03 -0.04 1.79 1.81 1j1uA1 LYS 304 HG2 -0.00 -0.05 -0.00 -0.04 1.46 1.36 1j1uA1 LYS 304 HG3 -0.00 -0.07 0.01 -0.04 1.46 1.36 1j1uA1 LYS 304 HD2 -0.00 -0.00 -0.05 -0.04 1.69 1.59 1j1uA1 LYS 304 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 1j1uA1 LYS 304 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.88 1j1uA1 LYS 304 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1j1uA1 ARG 305 H -0.02 0.44 -0.23 -0.55 8.46 8.09 1j1uA1 ARG 305 HA -0.02 0.06 0.64 -0.75 4.34 4.27 1j1uA1 ARG 305 HB2 -0.03 0.10 0.14 -0.04 1.90 2.07 1j1uA1 ARG 305 HB3 -0.03 -0.11 0.19 -0.04 1.80 1.81 1j1uA1 ARG 305 HG2 -0.01 -0.11 0.04 -0.04 1.67 1.55 1j1uA1 ARG 305 HG3 -0.01 0.27 0.16 -0.04 1.67 2.05 1j1uA1 ARG 305 HD2 -0.01 0.14 0.14 -0.04 3.22 3.45 1j1uA1 ARG 305 HD3 -0.01 -0.10 0.06 -0.04 3.22 3.13 1j1uA1 LEU 306 H -0.02 0.31 -0.60 -0.55 8.37 7.51 1j1uA1 LEU 306 HA -0.02 0.18 0.69 -0.75 4.35 4.44 1j1uA1 LEU 306 HB2 -0.00 0.10 0.07 -0.04 1.64 1.77 1j1uA1 LEU 306 HB3 0.03 -0.10 0.03 -0.04 1.64 1.56 1j1uA1 LEU 306 HG -0.06 0.31 -0.14 -0.04 1.64 1.71 1j1uA1 LEU 306 HD13 -0.08 -0.04 -0.09 -0.04 0.93 0.68 1j1uA1 LEU 306 HD23 -0.12 0.01 -0.33 -0.04 0.89 0.42