============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 7 1.000 -20.132 161.720 3.038 -99.200 -91.000 HIS 8 0.900 -13.728 160.362 3.947 -99.200 -91.000 HIS 47 0.900 -13.816 151.146 6.760 -99.200 -91.000 PHE 50 1.000 -9.109 158.740 7.811 -99.200 -91.000 TRP 53 1.040 -8.155 148.842 17.762 -99.200 -91.000 TRP6 53 1.020 -7.912 146.854 19.024 -99.200 -91.000 PHE 89 1.000 -11.994 165.574 18.387 -99.200 -91.000 HIS 101 0.900 15.685 173.620 26.359 -99.200 -91.000 HIS 122 0.900 -8.490 174.360 3.168 -99.200 -91.000 PHE 123 1.000 -11.168 172.980 9.614 -99.200 -91.000 PHE 128 1.000 -8.982 181.065 16.197 -99.200 -91.000 PHE 134 1.000 -5.869 176.693 32.041 -99.200 -91.000 HIS 152 0.900 12.064 170.042 28.142 -99.200 -91.000 PHE 162 1.000 10.361 163.285 8.567 -99.200 -91.000 TYR 163 0.840 12.068 163.731 3.946 -99.200 -91.000 TYR 169 0.840 18.966 172.692 3.650 -99.200 -91.000 TYR 172 0.840 15.553 163.414 -7.146 -99.200 -91.000 HIS 179 0.900 7.511 181.239 3.780 -99.200 -91.000 PHE 180 1.000 8.432 176.329 4.994 -99.200 -91.000 TRP 187 1.040 10.269 177.754 12.372 -99.200 -91.000 TRP6 187 1.020 8.880 179.665 12.187 -99.200 -91.000 TYR 195 0.840 10.808 171.936 12.298 -99.200 -91.000 HIS 240 0.900 8.255 158.005 30.101 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u1dA1 MET 1 HA -0.00 -0.04 0.19 -0.75 4.52 3.91 1u1dA1 MET 1 HB2 -0.01 -0.02 -0.08 -0.04 2.15 2.01 1u1dA1 MET 1 HB3 -0.00 -0.01 0.04 -0.04 2.03 2.01 1u1dA1 MET 1 HG2 -0.01 0.01 0.02 -0.04 2.63 2.62 1u1dA1 MET 1 HG3 -0.01 -0.00 0.09 -0.04 2.56 2.60 1u1dA1 MET 1 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.05 1u1dA1 SER 2 H -0.01 0.18 0.09 -0.55 8.46 8.18 1u1dA1 SER 2 HA -0.01 0.12 0.85 -0.75 4.49 4.69 1u1dA1 SER 2 HB2 -0.01 -0.00 0.02 -0.04 3.95 3.92 1u1dA1 SER 2 HB3 -0.01 -0.03 -0.08 -0.04 3.93 3.78 1u1dA1 LYS 3 H -0.01 0.06 0.10 -0.55 8.42 8.01 1u1dA1 LYS 3 HA 0.00 0.28 0.88 -0.75 4.32 4.72 1u1dA1 LYS 3 HB2 -0.00 -0.03 0.08 -0.04 1.87 1.87 1u1dA1 LYS 3 HB3 0.00 0.01 -0.09 -0.04 1.79 1.67 1u1dA1 LYS 3 HG2 0.01 0.07 -0.27 -0.04 1.46 1.22 1u1dA1 LYS 3 HG3 0.01 -0.01 -0.08 -0.04 1.46 1.34 1u1dA1 LYS 3 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 1u1dA1 LYS 3 HD3 0.02 0.06 -0.01 -0.04 1.68 1.71 1u1dA1 LYS 3 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1u1dA1 LYS 3 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 1u1dA1 SER 4 H -0.01 0.16 0.09 -0.55 8.46 8.15 1u1dA1 SER 4 HA -0.02 0.13 0.38 -0.75 4.49 4.23 1u1dA1 SER 4 HB2 -0.03 0.08 -0.35 -0.04 3.95 3.60 1u1dA1 SER 4 HB3 -0.03 0.06 -0.04 -0.04 3.93 3.87 1u1dA1 ASP 5 H -0.03 0.72 0.26 -0.55 8.40 8.80 1u1dA1 ASP 5 HA -0.06 0.17 0.85 -0.75 4.63 4.83 1u1dA1 ASP 5 HB2 -0.04 0.07 0.14 -0.04 2.71 2.84 1u1dA1 ASP 5 HB3 -0.06 0.07 0.13 -0.04 2.70 2.80 1u1dA1 VAL 6 H -0.06 0.04 0.04 -0.55 8.24 7.71 1u1dA1 VAL 6 HA -0.23 0.30 0.91 -0.75 4.13 4.35 1u1dA1 VAL 6 HB -0.05 -0.16 0.11 -0.04 2.12 1.99 1u1dA1 VAL 6 HG13 -0.06 0.07 -0.13 -0.04 0.97 0.81 1u1dA1 VAL 6 HG23 -0.02 0.00 -0.03 -0.04 0.95 0.86 1u1dA1 PHE 7 H -0.07 0.17 0.13 -0.55 8.34 8.02 1u1dA1 PHE 7 HA -0.16 0.17 0.33 -0.75 4.62 4.21 1u1dA1 PHE 7 HB2 -0.05 -0.03 0.13 -0.04 3.15 3.15 1u1dA1 PHE 7 HB3 -0.50 0.03 -0.01 -0.04 3.06 2.54 1u1dA1 PHE 7 HD2 -0.05 0.02 -0.02 -0.04 7.28 7.19 1u1dA1 PHE 7 HE2 -0.02 0.02 -0.02 -0.04 7.38 7.31 1u1dA1 PHE 7 HZ -0.02 0.01 -0.02 -0.04 7.32 7.26 1u1dA1 HIS 8 H 0.08 -0.09 -0.08 -0.55 8.41 7.78 1u1dA1 HIS 8 HA 0.03 0.30 0.93 -0.75 4.63 5.14 1u1dA1 HIS 8 HB2 -0.24 -0.02 -0.01 -0.04 3.26 2.95 1u1dA1 HIS 8 HB3 -0.02 0.04 -0.08 -0.04 3.20 3.10 1u1dA1 HIS 8 HD2 0.14 -0.00 -0.06 -0.04 6.97 7.01 1u1dA1 HIS 8 HE1 0.06 0.03 -0.05 -0.04 7.75 7.75 1u1dA1 LEU 9 H -0.00 -0.05 -0.01 -0.55 8.37 7.76 1u1dA1 LEU 9 HA 0.10 0.16 0.19 -0.75 4.35 4.04 1u1dA1 LEU 9 HB2 0.00 -0.07 -0.06 -0.04 1.64 1.47 1u1dA1 LEU 9 HB3 0.04 0.09 -0.09 -0.04 1.64 1.65 1u1dA1 LEU 9 HG -0.13 -0.12 -0.03 -0.04 1.64 1.32 1u1dA1 LEU 9 HD13 -0.01 0.06 -0.14 -0.04 0.93 0.80 1u1dA1 LEU 9 HD23 -0.31 0.00 -0.11 -0.04 0.89 0.43 1u1dA1 GLY 10 H -0.01 -0.01 -0.44 -0.55 8.43 7.42 1u1dA1 GLY 10 HA2 -0.05 0.01 0.15 -0.51 4.01 3.61 1u1dA1 GLY 10 HA3 0.08 0.11 0.34 -0.51 4.01 4.02 1u1dA1 LEU 11 H 0.01 -0.05 -0.02 -0.55 8.37 7.76 1u1dA1 LEU 11 HA 0.02 0.30 0.87 -0.75 4.35 4.79 1u1dA1 LEU 11 HB2 0.01 -0.11 -0.15 -0.04 1.64 1.35 1u1dA1 LEU 11 HB3 0.01 0.11 -0.07 -0.04 1.64 1.65 1u1dA1 LEU 11 HG 0.07 0.13 -0.66 -0.04 1.64 1.14 1u1dA1 LEU 11 HD13 0.04 -0.02 -0.19 -0.04 0.93 0.72 1u1dA1 LEU 11 HD23 0.03 0.03 -0.14 -0.04 0.89 0.77 1u1dA1 THR 12 H -0.00 0.23 0.12 -0.55 8.28 8.08 1u1dA1 THR 12 HA -0.02 0.10 0.83 -0.75 4.39 4.55 1u1dA1 THR 12 HB -0.01 -0.06 0.07 -0.04 4.32 4.27 1u1dA1 THR 12 HG23 -0.01 0.08 -0.45 -0.04 1.22 0.80 1u1dA1 LYS 13 H -0.02 0.18 0.12 -0.55 8.42 8.16 1u1dA1 LYS 13 HA -0.01 0.23 0.50 -0.75 4.32 4.28 1u1dA1 LYS 13 HB2 -0.02 -0.08 0.17 -0.04 1.87 1.90 1u1dA1 LYS 13 HB3 -0.01 0.03 -0.03 -0.04 1.79 1.74 1u1dA1 LYS 13 HG2 -0.01 0.35 0.16 -0.04 1.46 1.92 1u1dA1 LYS 13 HG3 -0.02 -0.02 0.08 -0.04 1.46 1.46 1u1dA1 LYS 13 HD2 -0.01 -0.10 0.01 -0.04 1.69 1.55 1u1dA1 LYS 13 HD3 -0.01 0.06 -0.01 -0.04 1.68 1.68 1u1dA1 LYS 13 HE2 -0.02 -0.04 0.04 -0.04 2.99 2.93 1u1dA1 LYS 13 HE3 -0.01 -0.07 0.01 -0.04 2.99 2.87 1u1dA1 ASN 14 H -0.01 0.02 -0.20 -0.55 8.53 7.80 1u1dA1 ASN 14 HA -0.01 0.12 0.46 -0.75 4.76 4.58 1u1dA1 ASN 14 HB2 -0.01 -0.03 0.06 -0.04 2.88 2.86 1u1dA1 ASN 14 HB3 -0.01 0.03 -0.05 -0.04 2.79 2.72 1u1dA1 ASN 14 HD21 -0.01 0.03 0.01 -0.04 7.03 7.02 1u1dA1 ASN 14 HD22 -0.01 -0.02 0.00 -0.04 7.74 7.67 1u1dA1 ASP 15 H -0.01 0.07 -0.32 -0.55 8.40 7.59 1u1dA1 ASP 15 HA -0.02 0.08 0.40 -0.75 4.63 4.34 1u1dA1 ASP 15 HB2 -0.01 0.19 0.10 -0.04 2.71 2.95 1u1dA1 ASP 15 HB3 -0.01 0.04 -0.02 -0.04 2.70 2.67 1u1dA1 LEU 16 H -0.01 0.25 -0.50 -0.55 8.37 7.57 1u1dA1 LEU 16 HA -0.00 0.08 0.39 -0.75 4.35 4.06 1u1dA1 LEU 16 HB2 -0.01 0.24 0.14 -0.04 1.64 1.97 1u1dA1 LEU 16 HB3 -0.02 -0.08 -0.01 -0.04 1.64 1.50 1u1dA1 LEU 16 HG -0.01 -0.05 -0.08 -0.04 1.64 1.46 1u1dA1 LEU 16 HD13 0.00 -0.03 -0.14 -0.04 0.93 0.72 1u1dA1 LEU 16 HD23 -0.02 0.11 -0.16 -0.04 0.89 0.78 1u1dA1 GLN 17 H -0.01 0.24 -0.26 -0.55 8.47 7.89 1u1dA1 GLN 17 HA -0.01 0.00 0.31 -0.75 4.36 3.90 1u1dA1 GLN 17 HB2 -0.01 0.12 -0.24 -0.04 2.15 1.99 1u1dA1 GLN 17 HB3 -0.01 -0.04 0.21 -0.04 2.02 2.14 1u1dA1 GLN 17 HG2 -0.01 0.00 0.05 -0.04 2.40 2.40 1u1dA1 GLN 17 HG3 -0.01 0.09 -0.14 -0.04 2.39 2.29 1u1dA1 GLN 17 HE21 -0.01 -0.04 -0.00 -0.04 6.97 6.87 1u1dA1 GLN 17 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.64 1u1dA1 GLY 18 H -0.01 0.10 -0.23 -0.55 8.43 7.74 1u1dA1 GLY 18 HA2 -0.01 -0.00 0.24 -0.51 4.01 3.72 1u1dA1 GLY 18 HA3 -0.01 0.10 0.55 -0.51 4.01 4.13 1u1dA1 ALA 19 H -0.02 0.20 -0.37 -0.55 8.40 7.67 1u1dA1 ALA 19 HA -0.03 0.11 0.51 -0.75 4.34 4.18 1u1dA1 ALA 19 HB3 -0.02 -0.02 -0.04 -0.04 1.41 1.28 1u1dA1 THR 20 H -0.05 0.13 0.27 -0.55 8.28 8.09 1u1dA1 THR 20 HA -0.08 0.34 0.86 -0.75 4.39 4.76 1u1dA1 THR 20 HB -0.05 -0.11 0.24 -0.04 4.32 4.35 1u1dA1 THR 20 HG23 -0.03 0.08 -0.05 -0.04 1.22 1.18 1u1dA1 LEU 21 H -0.08 0.13 0.20 -0.55 8.37 8.08 1u1dA1 LEU 21 HA -0.19 0.26 1.12 -0.75 4.35 4.78 1u1dA1 LEU 21 HB2 -0.07 0.04 -0.01 -0.04 1.64 1.57 1u1dA1 LEU 21 HB3 -0.06 0.01 0.09 -0.04 1.64 1.64 1u1dA1 LEU 21 HG -0.08 0.04 -0.06 -0.04 1.64 1.49 1u1dA1 LEU 21 HD13 -0.04 0.02 -0.14 -0.04 0.93 0.74 1u1dA1 LEU 21 HD23 -0.04 -0.02 -0.29 -0.04 0.89 0.50 1u1dA1 ALA 22 H -0.26 0.70 0.35 -0.55 8.40 8.64 1u1dA1 ALA 22 HA -0.05 0.33 0.98 -0.75 4.34 4.84 1u1dA1 ALA 22 HB3 -0.13 -0.01 -0.10 -0.04 1.41 1.13 1u1dA1 ILE 23 H 0.01 0.69 0.34 -0.55 8.25 8.73 1u1dA1 ILE 23 HA 0.03 0.18 0.96 -0.75 4.18 4.59 1u1dA1 ILE 23 HB 0.02 -0.01 0.16 -0.04 1.89 2.01 1u1dA1 ILE 23 HG12 0.00 0.02 -0.09 -0.04 1.49 1.38 1u1dA1 ILE 23 HG13 -0.00 -0.04 -0.14 -0.04 1.21 0.99 1u1dA1 ILE 23 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.75 1u1dA1 ILE 23 HD13 -0.00 0.01 -0.15 -0.04 0.88 0.69 1u1dA1 VAL 24 H 0.07 0.67 0.18 -0.55 8.24 8.61 1u1dA1 VAL 24 HA 0.09 0.44 1.04 -0.75 4.13 4.94 1u1dA1 VAL 24 HB 0.10 -0.06 -0.02 -0.04 2.12 2.11 1u1dA1 VAL 24 HG13 0.21 0.04 -0.27 -0.04 0.97 0.90 1u1dA1 VAL 24 HG23 0.13 -0.04 -0.15 -0.04 0.95 0.86 1u1dA1 PRO 25 HA 0.02 0.30 0.77 -0.51 4.44 5.02 1u1dA1 PRO 25 HB2 0.00 -0.16 0.01 -0.04 2.28 2.10 1u1dA1 PRO 25 HB3 0.00 0.08 0.06 -0.04 2.02 2.13 1u1dA1 PRO 25 HG2 0.03 -0.02 -0.19 -0.04 2.03 1.80 1u1dA1 PRO 25 HG3 -0.00 0.04 -0.18 -0.04 2.03 1.86 1u1dA1 PRO 25 HD2 0.06 0.31 -0.01 -0.04 3.68 4.00 1u1dA1 PRO 25 HD3 0.03 0.15 -0.24 -0.04 3.65 3.55 1u1dA1 GLY 26 H 0.01 0.19 0.24 -0.55 8.43 8.32 1u1dA1 GLY 26 HA2 0.02 0.17 0.59 -0.51 4.01 4.28 1u1dA1 GLY 26 HA3 0.01 -0.03 0.29 -0.51 4.01 3.77 1u1dA1 ASP 27 H -0.00 0.09 -0.00 -0.55 8.40 7.94 1u1dA1 ASP 27 HA -0.02 0.21 0.60 -0.75 4.63 4.66 1u1dA1 ASP 27 HB2 -0.02 0.01 0.08 -0.04 2.71 2.74 1u1dA1 ASP 27 HB3 -0.02 -0.03 0.13 -0.04 2.70 2.74 1u1dA1 PRO 28 HA 0.03 0.12 0.56 -0.51 4.44 4.64 1u1dA1 PRO 28 HB2 0.01 0.06 -0.05 -0.04 2.28 2.26 1u1dA1 PRO 28 HB3 0.01 0.15 0.07 -0.04 2.02 2.21 1u1dA1 PRO 28 HG2 -0.02 -0.03 0.11 -0.04 2.03 2.05 1u1dA1 PRO 28 HG3 -0.04 0.10 0.12 -0.04 2.03 2.17 1u1dA1 PRO 28 HD2 -0.03 0.01 0.34 -0.04 3.68 3.96 1u1dA1 PRO 28 HD3 -0.03 0.30 0.30 -0.04 3.65 4.17 1u1dA1 ASP 29 H -0.02 0.09 -0.24 -0.55 8.40 7.67 1u1dA1 ASP 29 HA -0.03 0.16 0.47 -0.75 4.63 4.48 1u1dA1 ASP 29 HB2 -0.03 -0.03 -0.04 -0.04 2.71 2.58 1u1dA1 ASP 29 HB3 -0.03 0.06 0.06 -0.04 2.70 2.75 1u1dA1 ARG 30 H -0.04 0.31 -0.44 -0.55 8.46 7.74 1u1dA1 ARG 30 HA -0.08 0.13 0.56 -0.75 4.34 4.20 1u1dA1 ARG 30 HB2 -0.03 -0.12 0.05 -0.04 1.90 1.76 1u1dA1 ARG 30 HB3 -0.03 0.12 -0.00 -0.04 1.80 1.84 1u1dA1 ARG 30 HG2 -0.05 0.01 0.01 -0.04 1.67 1.60 1u1dA1 ARG 30 HG3 -0.04 0.02 -0.00 -0.04 1.67 1.61 1u1dA1 ARG 30 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.15 1u1dA1 ARG 30 HD3 -0.02 0.07 -0.07 -0.04 3.22 3.17 1u1dA1 VAL 31 H -0.07 0.27 -0.35 -0.55 8.24 7.54 1u1dA1 VAL 31 HA -0.09 0.05 0.22 -0.75 4.13 3.56 1u1dA1 VAL 31 HB -0.06 0.07 0.04 -0.04 2.12 2.13 1u1dA1 VAL 31 HG13 0.07 0.01 -0.24 -0.04 0.97 0.77 1u1dA1 VAL 31 HG23 0.05 0.02 0.04 -0.04 0.95 1.01 1u1dA1 GLU 32 H -0.41 0.18 -0.22 -0.55 8.60 7.60 1u1dA1 GLU 32 HA -1.55 0.10 0.36 -0.75 4.29 2.44 1u1dA1 GLU 32 HB2 -0.72 0.01 0.02 -0.04 2.09 1.36 1u1dA1 GLU 32 HB3 -0.38 0.02 -0.01 -0.04 1.99 1.58 1u1dA1 GLU 32 HG2 -0.45 0.02 -0.21 -0.04 2.34 1.66 1u1dA1 GLU 32 HG3 -1.38 0.02 -0.04 -0.04 2.34 0.90 1u1dA1 LYS 33 H -0.25 0.11 -0.38 -0.55 8.42 7.36 1u1dA1 LYS 33 HA -0.16 0.06 0.32 -0.75 4.32 3.79 1u1dA1 LYS 33 HB2 -0.11 0.11 0.11 -0.04 1.87 1.94 1u1dA1 LYS 33 HB3 -0.09 0.01 -0.06 -0.04 1.79 1.61 1u1dA1 LYS 33 HG2 -0.09 0.02 0.00 -0.04 1.46 1.35 1u1dA1 LYS 33 HG3 -0.11 0.02 0.03 -0.04 1.46 1.36 1u1dA1 LYS 33 HD2 -0.06 -0.03 -0.02 -0.04 1.69 1.54 1u1dA1 LYS 33 HD3 -0.05 0.00 -0.03 -0.04 1.68 1.56 1u1dA1 LYS 33 HE2 -0.06 0.17 -0.02 -0.04 2.99 3.04 1u1dA1 LYS 33 HE3 -0.04 -0.08 -0.06 -0.04 2.99 2.76 1u1dA1 ILE 34 H -0.15 0.42 -0.20 -0.55 8.25 7.77 1u1dA1 ILE 34 HA -0.07 0.06 0.44 -0.75 4.18 3.86 1u1dA1 ILE 34 HB -0.08 0.09 0.07 -0.04 1.89 1.93 1u1dA1 ILE 34 HG12 -0.04 -0.02 -0.03 -0.04 1.49 1.36 1u1dA1 ILE 34 HG13 -0.06 -0.03 -0.03 -0.04 1.21 1.05 1u1dA1 ILE 34 HG23 -0.03 0.00 -0.17 -0.04 0.93 0.69 1u1dA1 ILE 34 HD13 -0.03 -0.03 -0.15 -0.04 0.88 0.63 1u1dA1 ALA 35 H -0.21 0.48 -0.11 -0.55 8.40 8.02 1u1dA1 ALA 35 HA -0.01 0.03 0.30 -0.75 4.34 3.91 1u1dA1 ALA 35 HB3 -0.08 -0.00 -0.02 -0.04 1.41 1.27 1u1dA1 ALA 36 H -0.20 0.47 -0.32 -0.55 8.40 7.81 1u1dA1 ALA 36 HA -0.03 0.06 0.37 -0.75 4.34 3.98 1u1dA1 ALA 36 HB3 -0.11 -0.01 0.04 -0.04 1.41 1.29 1u1dA1 LEU 37 H -0.06 0.28 -0.53 -0.55 8.37 7.52 1u1dA1 LEU 37 HA -0.03 0.02 0.56 -0.75 4.35 4.16 1u1dA1 LEU 37 HB2 -0.05 0.09 0.11 -0.04 1.64 1.75 1u1dA1 LEU 37 HB3 -0.03 -0.02 -0.06 -0.04 1.64 1.48 1u1dA1 LEU 37 HG -0.03 -0.02 0.07 -0.04 1.64 1.62 1u1dA1 LEU 37 HD13 -0.04 -0.00 -0.03 -0.04 0.93 0.82 1u1dA1 LEU 37 HD23 -0.04 -0.03 -0.09 -0.04 0.89 0.70 1u1dA1 MET 38 H -0.01 0.32 -0.34 -0.55 8.47 7.89 1u1dA1 MET 38 HA -0.00 0.07 0.81 -0.75 4.52 4.65 1u1dA1 MET 38 HB2 0.02 0.08 -0.02 -0.04 2.15 2.19 1u1dA1 MET 38 HB3 0.02 0.12 -0.04 -0.04 2.03 2.08 1u1dA1 MET 38 HG2 -0.00 -0.04 -0.09 -0.04 2.63 2.45 1u1dA1 MET 38 HG3 -0.01 -0.02 -0.20 -0.04 2.56 2.29 1u1dA1 MET 38 HE3 0.01 0.01 -0.22 -0.04 2.10 1.86 1u1dA1 ASP 39 H 0.01 0.53 0.32 -0.55 8.40 8.71 1u1dA1 ASP 39 HA 0.02 0.08 0.56 -0.75 4.63 4.54 1u1dA1 ASP 39 HB2 0.01 -0.03 0.10 -0.04 2.71 2.74 1u1dA1 ASP 39 HB3 0.01 -0.04 0.07 -0.04 2.70 2.71 1u1dA1 LYS 40 H 0.03 0.08 0.18 -0.55 8.42 8.16 1u1dA1 LYS 40 HA 0.05 0.03 0.38 -0.75 4.32 4.03 1u1dA1 LYS 40 HB2 0.03 0.02 -0.14 -0.04 1.87 1.73 1u1dA1 LYS 40 HB3 0.03 0.03 0.10 -0.04 1.79 1.91 1u1dA1 LYS 40 HG2 0.02 0.01 0.02 -0.04 1.46 1.47 1u1dA1 LYS 40 HG3 0.02 -0.04 0.06 -0.04 1.46 1.46 1u1dA1 LYS 40 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 1u1dA1 LYS 40 HD3 0.01 0.01 -0.12 -0.04 1.68 1.55 1u1dA1 LYS 40 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 1u1dA1 LYS 40 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 1u1dA1 PRO 41 HA 0.20 0.31 0.77 -0.51 4.44 5.22 1u1dA1 PRO 41 HB2 0.60 -0.11 -0.19 -0.04 2.28 2.54 1u1dA1 PRO 41 HB3 0.19 0.17 -0.19 -0.04 2.02 2.15 1u1dA1 PRO 41 HG2 0.24 -0.08 0.01 -0.04 2.03 2.16 1u1dA1 PRO 41 HG3 0.09 0.11 -0.10 -0.04 2.03 2.09 1u1dA1 PRO 41 HD2 0.10 -0.03 0.17 -0.04 3.68 3.87 1u1dA1 PRO 41 HD3 0.07 0.26 -0.12 -0.04 3.65 3.82 1u1dA1 VAL 42 H 0.15 0.68 0.40 -0.55 8.24 8.92 1u1dA1 VAL 42 HA -0.30 0.07 0.77 -0.75 4.13 3.92 1u1dA1 VAL 42 HB -0.20 0.04 -0.06 -0.04 2.12 1.86 1u1dA1 VAL 42 HG13 -0.06 0.00 -0.09 -0.04 0.97 0.78 1u1dA1 VAL 42 HG23 -0.04 0.02 0.01 -0.04 0.95 0.90 1u1dA1 LYS 43 H -1.07 0.13 0.13 -0.55 8.42 7.06 1u1dA1 LYS 43 HA -1.74 0.07 0.78 -0.75 4.32 2.67 1u1dA1 LYS 43 HB2 -1.47 -0.04 0.10 -0.04 1.87 0.41 1u1dA1 LYS 43 HB3 -0.58 0.01 0.12 -0.04 1.79 1.30 1u1dA1 LYS 43 HG2 -0.33 0.03 -0.24 -0.04 1.46 0.88 1u1dA1 LYS 43 HG3 -0.54 0.02 -0.00 -0.04 1.46 0.89 1u1dA1 LYS 43 HD2 0.11 -0.04 -0.04 -0.04 1.69 1.68 1u1dA1 LYS 43 HD3 -0.11 0.01 -0.07 -0.04 1.68 1.47 1u1dA1 LYS 43 HE2 -0.01 0.04 -0.20 -0.04 2.99 2.78 1u1dA1 LYS 43 HE3 0.20 -0.04 -0.07 -0.04 2.99 3.03 1u1dA1 LEU 44 H -0.34 0.51 0.45 -0.55 8.37 8.44 1u1dA1 LEU 44 HA -0.15 0.14 0.78 -0.75 4.35 4.36 1u1dA1 LEU 44 HB2 -0.05 0.00 0.03 -0.04 1.64 1.58 1u1dA1 LEU 44 HB3 -0.04 -0.02 -0.03 -0.04 1.64 1.52 1u1dA1 LEU 44 HG -0.08 -0.00 -0.07 -0.04 1.64 1.44 1u1dA1 LEU 44 HD13 -0.00 0.02 -0.17 -0.04 0.93 0.74 1u1dA1 LEU 44 HD23 -0.06 0.01 0.01 -0.04 0.89 0.81 1u1dA1 ALA 45 H -0.08 0.37 0.34 -0.55 8.40 8.49 1u1dA1 ALA 45 HA -0.08 0.10 0.71 -0.75 4.34 4.33 1u1dA1 ALA 45 HB3 0.09 0.04 -0.02 -0.04 1.41 1.49 1u1dA1 SER 46 H -0.30 0.25 0.11 -0.55 8.46 7.97 1u1dA1 SER 46 HA 0.02 0.22 0.69 -0.75 4.49 4.67 1u1dA1 SER 46 HB2 0.00 0.01 -0.04 -0.04 3.95 3.87 1u1dA1 SER 46 HB3 -0.08 -0.02 0.13 -0.04 3.93 3.91 1u1dA1 HIS 47 H 0.16 0.73 0.13 -0.55 8.41 8.88 1u1dA1 HIS 47 HA 0.09 0.07 0.78 -0.75 4.63 4.81 1u1dA1 HIS 47 HB2 0.19 0.13 0.06 -0.04 3.26 3.60 1u1dA1 HIS 47 HB3 0.15 -0.06 0.02 -0.04 3.20 3.28 1u1dA1 HIS 47 HD2 0.05 -0.07 0.07 -0.04 6.97 6.98 1u1dA1 HIS 47 HE1 0.03 0.10 0.02 -0.04 7.75 7.86 1u1dA1 ARG 48 H 0.14 0.14 0.10 -0.55 8.46 8.28 1u1dA1 ARG 48 HA 0.03 0.04 0.32 -0.75 4.34 3.97 1u1dA1 ARG 48 HB2 0.16 0.20 0.04 -0.04 1.90 2.25 1u1dA1 ARG 48 HB3 -0.10 -0.15 0.24 -0.04 1.80 1.75 1u1dA1 ARG 48 HG2 0.08 0.00 0.05 -0.04 1.67 1.77 1u1dA1 ARG 48 HG3 0.18 0.02 -0.05 -0.04 1.67 1.78 1u1dA1 ARG 48 HD2 0.41 0.05 -0.05 -0.04 3.22 3.59 1u1dA1 ARG 48 HD3 0.18 -0.04 0.01 -0.04 3.22 3.32 1u1dA1 GLU 49 H -0.44 0.13 0.15 -0.55 8.60 7.90 1u1dA1 GLU 49 HA -0.15 0.12 0.62 -0.75 4.29 4.14 1u1dA1 GLU 49 HB2 -0.24 -0.06 0.15 -0.04 2.09 1.89 1u1dA1 GLU 49 HB3 -0.22 -0.03 0.09 -0.04 1.99 1.79 1u1dA1 GLU 49 HG2 -1.45 0.10 -0.13 -0.04 2.34 0.82 1u1dA1 GLU 49 HG3 -0.48 0.05 -0.06 -0.04 2.34 1.81 1u1dA1 PHE 50 H -0.11 0.49 -0.30 -0.55 8.34 7.86 1u1dA1 PHE 50 HA 0.06 0.22 0.73 -0.75 4.62 4.89 1u1dA1 PHE 50 HB2 0.12 0.09 0.13 -0.04 3.15 3.44 1u1dA1 PHE 50 HB3 0.09 0.02 -0.04 -0.04 3.06 3.10 1u1dA1 PHE 50 HD2 0.09 0.28 -0.06 -0.04 7.28 7.55 1u1dA1 PHE 50 HE2 -0.00 0.12 -0.02 -0.04 7.38 7.44 1u1dA1 PHE 50 HZ -0.09 -0.06 0.03 -0.04 7.32 7.15 1u1dA1 THR 51 H 0.14 0.14 0.18 -0.55 8.28 8.20 1u1dA1 THR 51 HA 0.14 0.26 1.04 -0.75 4.39 5.08 1u1dA1 THR 51 HB 0.12 -0.11 0.22 -0.04 4.32 4.51 1u1dA1 THR 51 HG23 0.26 0.02 -0.04 -0.04 1.22 1.42 1u1dA1 THR 52 H 0.14 0.84 0.40 -0.55 8.28 9.12 1u1dA1 THR 52 HA 0.20 0.35 1.28 -0.75 4.39 5.48 1u1dA1 THR 52 HB 0.07 -0.09 0.12 -0.04 4.32 4.38 1u1dA1 THR 52 HG23 0.09 0.01 -0.10 -0.04 1.22 1.18 1u1dA1 TRP 53 H 0.32 0.83 0.48 -0.55 7.97 9.04 1u1dA1 TRP 53 HA 0.01 0.12 1.05 -0.75 4.62 5.05 1u1dA1 TRP 53 HB2 0.01 -0.03 0.03 -0.04 3.23 3.20 1u1dA1 TRP 53 HB3 0.00 0.08 -0.06 -0.04 3.23 3.21 1u1dA1 TRP 53 HD1 0.01 -0.06 -0.52 -0.04 7.22 6.61 1u1dA1 TRP 53 HE1 0.00 -0.02 -0.10 -0.04 10.20 10.04 1u1dA1 TRP 53 HE3 0.00 0.07 -0.27 -0.04 7.59 7.35 1u1dA1 TRP 53 HZ2 -0.00 -0.02 -0.05 -0.04 7.44 7.33 1u1dA1 TRP 53 HZ3 -0.00 0.16 -0.32 -0.04 7.13 6.93 1u1dA1 TRP 53 HH2 -0.00 0.02 -0.07 -0.04 7.19 7.10 1u1dA1 ARG 54 H 0.07 0.62 0.40 -0.55 8.46 8.99 1u1dA1 ARG 54 HA 0.09 0.24 1.09 -0.75 4.34 5.00 1u1dA1 ARG 54 HB2 0.02 -0.06 0.02 -0.04 1.90 1.85 1u1dA1 ARG 54 HB3 0.01 -0.02 0.13 -0.04 1.80 1.88 1u1dA1 ARG 54 HG2 0.03 0.05 0.02 -0.04 1.67 1.73 1u1dA1 ARG 54 HG3 0.02 -0.03 -0.01 -0.04 1.67 1.61 1u1dA1 ARG 54 HD2 0.00 0.04 -0.12 -0.04 3.22 3.10 1u1dA1 ARG 54 HD3 -0.00 0.29 0.03 -0.04 3.22 3.50 1u1dA1 ALA 55 H 0.07 0.65 0.39 -0.55 8.40 8.96 1u1dA1 ALA 55 HA 0.08 0.32 0.64 -0.75 4.34 4.63 1u1dA1 ALA 55 HB3 0.09 -0.02 -0.12 -0.04 1.41 1.32 1u1dA1 GLU 56 H 0.04 0.97 0.19 -0.55 8.60 9.25 1u1dA1 GLU 56 HA 0.01 0.23 0.81 -0.75 4.29 4.59 1u1dA1 GLU 56 HB2 0.02 0.13 -0.09 -0.04 2.09 2.11 1u1dA1 GLU 56 HB3 0.01 -0.17 -0.06 -0.04 1.99 1.73 1u1dA1 GLU 56 HG2 0.01 -0.17 -0.34 -0.04 2.34 1.79 1u1dA1 GLU 56 HG3 0.01 0.10 -0.31 -0.04 2.34 2.10 1u1dA1 LEU 57 H 0.00 0.94 0.21 -0.55 8.37 8.98 1u1dA1 LEU 57 HA 0.00 0.06 0.92 -0.75 4.35 4.58 1u1dA1 LEU 57 HB2 -0.00 -0.00 -0.13 -0.04 1.64 1.47 1u1dA1 LEU 57 HB3 -0.00 0.11 0.08 -0.04 1.64 1.78 1u1dA1 LEU 57 HG -0.01 -0.00 -0.16 -0.04 1.64 1.43 1u1dA1 LEU 57 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.85 1u1dA1 LEU 57 HD23 -0.01 0.02 -0.19 -0.04 0.89 0.67 1u1dA1 ASP 58 H -0.00 0.17 0.11 -0.55 8.40 8.13 1u1dA1 ASP 58 HA -0.00 0.02 0.31 -0.75 4.63 4.20 1u1dA1 ASP 58 HB2 -0.01 0.15 -0.10 -0.04 2.71 2.71 1u1dA1 ASP 58 HB3 -0.01 0.02 0.24 -0.04 2.70 2.91 1u1dA1 GLY 59 H 0.00 0.02 -0.38 -0.55 8.43 7.52 1u1dA1 GLY 59 HA2 0.00 -0.03 0.19 -0.51 4.01 3.66 1u1dA1 GLY 59 HA3 -0.00 0.10 0.48 -0.51 4.01 4.08 1u1dA1 LYS 60 H -0.00 0.40 -0.42 -0.55 8.42 7.84 1u1dA1 LYS 60 HA -0.00 0.23 0.93 -0.75 4.32 4.72 1u1dA1 LYS 60 HB2 -0.01 0.06 0.09 -0.04 1.87 1.97 1u1dA1 LYS 60 HB3 -0.01 0.05 0.03 -0.04 1.79 1.82 1u1dA1 LYS 60 HG2 -0.01 -0.03 -0.42 -0.04 1.46 0.96 1u1dA1 LYS 60 HG3 -0.01 -0.02 -0.04 -0.04 1.46 1.35 1u1dA1 LYS 60 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.64 1u1dA1 LYS 60 HD3 -0.01 0.05 0.03 -0.04 1.68 1.71 1u1dA1 LYS 60 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1u1dA1 LYS 60 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.91 1u1dA1 PRO 61 HA 0.01 0.19 0.59 -0.51 4.44 4.72 1u1dA1 PRO 61 HB2 -0.00 0.09 -0.00 -0.04 2.28 2.32 1u1dA1 PRO 61 HB3 -0.00 -0.00 0.07 -0.04 2.02 2.05 1u1dA1 PRO 61 HG2 -0.01 -0.06 -0.05 -0.04 2.03 1.86 1u1dA1 PRO 61 HG3 -0.01 0.30 0.07 -0.04 2.03 2.35 1u1dA1 PRO 61 HD2 -0.01 0.08 0.24 -0.04 3.68 3.95 1u1dA1 PRO 61 HD3 -0.00 0.15 0.17 -0.04 3.65 3.92 1u1dA1 VAL 62 H 0.01 0.75 0.45 -0.55 8.24 8.91 1u1dA1 VAL 62 HA -0.01 0.15 0.91 -0.75 4.13 4.43 1u1dA1 VAL 62 HB 0.01 -0.05 -0.04 -0.04 2.12 2.00 1u1dA1 VAL 62 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.72 1u1dA1 VAL 62 HG23 -0.01 0.03 -0.20 -0.04 0.95 0.73 1u1dA1 ILE 63 H -0.02 0.54 0.34 -0.55 8.25 8.56 1u1dA1 ILE 63 HA 0.05 0.23 1.02 -0.75 4.18 4.72 1u1dA1 ILE 63 HB -0.02 0.04 0.12 -0.04 1.89 1.99 1u1dA1 ILE 63 HG12 -0.01 -0.00 -0.12 -0.04 1.49 1.32 1u1dA1 ILE 63 HG13 -0.01 -0.02 -0.10 -0.04 1.21 1.04 1u1dA1 ILE 63 HG23 0.05 -0.02 -0.23 -0.04 0.93 0.68 1u1dA1 ILE 63 HD13 0.02 0.01 -0.08 -0.04 0.88 0.80 1u1dA1 VAL 64 H 0.12 0.85 0.42 -0.55 8.24 9.07 1u1dA1 VAL 64 HA 0.06 0.32 1.00 -0.75 4.13 4.74 1u1dA1 VAL 64 HB 0.11 -0.09 0.16 -0.04 2.12 2.26 1u1dA1 VAL 64 HG13 0.01 -0.02 -0.01 -0.04 0.97 0.92 1u1dA1 VAL 64 HG23 0.04 0.01 -0.20 -0.04 0.95 0.77 1u1dA1 CYS 65 H 0.09 0.62 0.25 -0.55 8.50 8.91 1u1dA1 CYS 65 HA 0.15 0.30 1.01 -0.75 4.58 5.28 1u1dA1 CYS 65 HB2 0.11 0.01 -0.25 -0.04 2.97 2.80 1u1dA1 CYS 65 HB3 0.12 -0.03 -0.09 -0.04 2.97 2.94 1u1dA1 SER 66 H 0.15 0.40 0.26 -0.55 8.46 8.72 1u1dA1 SER 66 HA 0.08 0.31 0.58 -0.75 4.49 4.70 1u1dA1 SER 66 HB2 0.04 -0.03 -0.18 -0.04 3.95 3.73 1u1dA1 SER 66 HB3 0.05 -0.04 -0.15 -0.04 3.93 3.75 1u1dA1 THR 67 H 0.08 0.46 0.27 -0.55 8.28 8.54 1u1dA1 THR 67 HA 0.26 0.13 0.61 -0.75 4.39 4.63 1u1dA1 THR 67 HB 0.08 -0.14 -0.02 -0.04 4.32 4.20 1u1dA1 THR 67 HG23 0.08 0.02 -0.11 -0.04 1.22 1.16 1u1dA1 GLY 68 H 0.00 0.16 0.07 -0.55 8.43 8.12 1u1dA1 GLY 68 HA2 -0.07 0.07 0.45 -0.51 4.01 3.95 1u1dA1 GLY 68 HA3 -0.12 0.07 0.67 -0.51 4.01 4.13 1u1dA1 ILE 69 H -0.05 0.10 0.15 -0.55 8.25 7.90 1u1dA1 ILE 69 HA -0.01 -0.01 0.62 -0.75 4.18 4.04 1u1dA1 ILE 69 HB -0.03 0.02 0.16 -0.04 1.89 1.99 1u1dA1 ILE 69 HG12 -0.02 -0.03 0.01 -0.04 1.49 1.41 1u1dA1 ILE 69 HG13 -0.03 -0.01 -0.01 -0.04 1.21 1.11 1u1dA1 ILE 69 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.76 1u1dA1 ILE 69 HD13 -0.07 0.01 0.02 -0.04 0.88 0.80 1u1dA1 GLY 70 H 0.01 0.04 0.04 -0.55 8.43 7.98 1u1dA1 GLY 70 HA2 0.01 0.23 0.43 -0.51 4.01 4.16 1u1dA1 GLY 70 HA3 0.00 0.14 0.49 -0.51 4.01 4.13 1u1dA1 GLY 71 H 0.00 0.13 0.22 -0.55 8.43 8.25 1u1dA1 GLY 71 HA2 0.00 0.06 0.42 -0.51 4.01 3.98 1u1dA1 GLY 71 HA3 0.00 -0.09 0.37 -0.51 4.01 3.78 1u1dA1 PRO 72 HA -0.01 0.10 0.45 -0.51 4.44 4.47 1u1dA1 PRO 72 HB2 0.00 0.05 0.06 -0.04 2.28 2.36 1u1dA1 PRO 72 HB3 -0.01 0.10 0.06 -0.04 2.02 2.12 1u1dA1 PRO 72 HG2 -0.01 0.10 0.09 -0.04 2.03 2.17 1u1dA1 PRO 72 HG3 -0.04 0.03 0.09 -0.04 2.03 2.08 1u1dA1 PRO 72 HD2 -0.00 0.13 0.00 -0.04 3.68 3.77 1u1dA1 PRO 72 HD3 -0.01 -0.08 0.22 -0.04 3.65 3.74 1u1dA1 SER 73 H 0.03 0.21 -0.18 -0.55 8.46 7.97 1u1dA1 SER 73 HA 0.17 0.05 0.54 -0.75 4.49 4.50 1u1dA1 SER 73 HB2 0.08 0.12 0.07 -0.04 3.95 4.18 1u1dA1 SER 73 HB3 0.01 -0.10 0.07 -0.04 3.93 3.87 1u1dA1 THR 74 H 0.05 0.28 -0.24 -0.55 8.28 7.83 1u1dA1 THR 74 HA 0.08 0.06 0.50 -0.75 4.39 4.27 1u1dA1 THR 74 HB 0.00 0.03 0.14 -0.04 4.32 4.46 1u1dA1 THR 74 HG23 -0.04 -0.01 -0.13 -0.04 1.22 1.00 1u1dA1 SER 75 H 0.03 0.67 -0.11 -0.55 8.46 8.50 1u1dA1 SER 75 HA -0.04 0.02 0.26 -0.75 4.49 3.98 1u1dA1 SER 75 HB2 0.33 0.03 0.00 -0.04 3.95 4.27 1u1dA1 SER 75 HB3 0.12 -0.06 0.03 -0.04 3.93 3.99 1u1dA1 ILE 76 H 0.03 0.27 -0.36 -0.55 8.25 7.64 1u1dA1 ILE 76 HA -0.02 0.05 0.50 -0.75 4.18 3.95 1u1dA1 ILE 76 HB -0.02 0.14 0.17 -0.04 1.89 2.15 1u1dA1 ILE 76 HG12 -0.09 -0.03 0.01 -0.04 1.49 1.35 1u1dA1 ILE 76 HG13 -0.01 0.13 0.06 -0.04 1.21 1.34 1u1dA1 ILE 76 HG23 -0.49 -0.02 -0.14 -0.04 0.93 0.24 1u1dA1 ILE 76 HD13 -0.20 -0.03 -0.03 -0.04 0.88 0.59 1u1dA1 ALA 77 H -0.01 0.59 -0.05 -0.55 8.40 8.39 1u1dA1 ALA 77 HA -0.22 -0.05 0.31 -0.75 4.34 3.62 1u1dA1 ALA 77 HB3 0.11 0.03 0.04 -0.04 1.41 1.55 1u1dA1 VAL 78 H -0.06 0.67 -0.10 -0.55 8.24 8.20 1u1dA1 VAL 78 HA -0.08 0.04 0.28 -0.75 4.13 3.62 1u1dA1 VAL 78 HB -0.26 0.03 -0.02 -0.04 2.12 1.83 1u1dA1 VAL 78 HG13 -1.01 0.01 -0.23 -0.04 0.97 -0.29 1u1dA1 VAL 78 HG23 -0.27 0.01 -0.08 -0.04 0.95 0.57 1u1dA1 GLU 79 H -0.06 0.40 -0.26 -0.55 8.60 8.15 1u1dA1 GLU 79 HA -0.00 0.08 0.37 -0.75 4.29 3.98 1u1dA1 GLU 79 HB2 0.07 0.02 0.11 -0.04 2.09 2.25 1u1dA1 GLU 79 HB3 0.03 0.13 0.21 -0.04 1.99 2.31 1u1dA1 GLU 79 HG2 0.08 -0.04 -0.02 -0.04 2.34 2.32 1u1dA1 GLU 79 HG3 0.04 -0.05 -0.29 -0.04 2.34 2.00 1u1dA1 GLU 80 H -0.01 0.54 -0.16 -0.55 8.60 8.42 1u1dA1 GLU 80 HA -0.00 0.05 0.45 -0.75 4.29 4.03 1u1dA1 GLU 80 HB2 -0.06 0.16 0.11 -0.04 2.09 2.27 1u1dA1 GLU 80 HB3 -0.02 -0.12 0.02 -0.04 1.99 1.82 1u1dA1 GLU 80 HG2 0.00 -0.01 0.07 -0.04 2.34 2.36 1u1dA1 GLU 80 HG3 0.03 0.17 0.07 -0.04 2.34 2.57 1u1dA1 LEU 81 H 0.07 0.60 -0.14 -0.55 8.37 8.35 1u1dA1 LEU 81 HA 0.06 -0.00 0.45 -0.75 4.35 4.10 1u1dA1 LEU 81 HB2 0.36 0.14 0.07 -0.04 1.64 2.17 1u1dA1 LEU 81 HB3 0.15 -0.03 -0.13 -0.04 1.64 1.60 1u1dA1 LEU 81 HG 0.09 -0.02 -0.05 -0.04 1.64 1.62 1u1dA1 LEU 81 HD13 0.22 -0.02 -0.24 -0.04 0.93 0.85 1u1dA1 LEU 81 HD23 0.04 -0.01 -0.14 -0.04 0.89 0.74 1u1dA1 ALA 82 H 0.18 0.53 -0.24 -0.55 8.40 8.32 1u1dA1 ALA 82 HA 0.16 0.32 0.50 -0.75 4.34 4.56 1u1dA1 ALA 82 HB3 0.13 0.02 0.08 -0.04 1.41 1.60 1u1dA1 GLN 83 H 0.04 0.42 -0.16 -0.55 8.47 8.22 1u1dA1 GLN 83 HA 0.01 0.05 0.47 -0.75 4.36 4.13 1u1dA1 GLN 83 HB2 -0.01 0.09 0.17 -0.04 2.15 2.35 1u1dA1 GLN 83 HB3 -0.03 -0.06 0.01 -0.04 2.02 1.90 1u1dA1 GLN 83 HG2 -0.01 -0.02 0.05 -0.04 2.40 2.38 1u1dA1 GLN 83 HG3 0.01 0.19 0.07 -0.04 2.39 2.61 1u1dA1 GLN 83 HE21 -0.03 -0.09 -0.02 -0.04 6.97 6.79 1u1dA1 GLN 83 HE22 0.01 0.06 -0.07 -0.04 7.69 7.65 1u1dA1 LEU 84 H 0.02 0.27 -0.46 -0.55 8.37 7.65 1u1dA1 LEU 84 HA -0.01 -0.00 0.50 -0.75 4.35 4.08 1u1dA1 LEU 84 HB2 0.01 0.10 0.06 -0.04 1.64 1.77 1u1dA1 LEU 84 HB3 -0.01 -0.05 -0.00 -0.04 1.64 1.53 1u1dA1 LEU 84 HG -0.01 0.12 -0.09 -0.04 1.64 1.62 1u1dA1 LEU 84 HD13 0.00 -0.04 -0.22 -0.04 0.93 0.63 1u1dA1 LEU 84 HD23 -0.02 -0.00 -0.37 -0.04 0.89 0.46 1u1dA1 GLY 85 H 0.01 0.27 -0.44 -0.55 8.43 7.72 1u1dA1 GLY 85 HA2 -0.00 0.02 0.18 -0.51 4.01 3.69 1u1dA1 GLY 85 HA3 -0.01 0.13 0.78 -0.51 4.01 4.39 1u1dA1 ILE 86 H -0.02 0.46 0.03 -0.55 8.25 8.17 1u1dA1 ILE 86 HA -0.16 0.04 0.45 -0.75 4.18 3.76 1u1dA1 ILE 86 HB -0.17 -0.09 -0.34 -0.04 1.89 1.25 1u1dA1 ILE 86 HG12 -0.06 0.08 -0.17 -0.04 1.49 1.31 1u1dA1 ILE 86 HG13 -0.09 -0.12 -0.20 -0.04 1.21 0.75 1u1dA1 ILE 86 HG23 -0.93 -0.04 -0.34 -0.04 0.93 -0.43 1u1dA1 ILE 86 HD13 -0.12 0.01 -0.53 -0.04 0.88 0.21 1u1dA1 ARG 87 H -0.17 0.66 0.47 -0.55 8.46 8.86 1u1dA1 ARG 87 HA 0.06 0.17 0.94 -0.75 4.34 4.76 1u1dA1 ARG 87 HB2 -0.03 0.00 0.14 -0.04 1.90 1.97 1u1dA1 ARG 87 HB3 0.02 -0.06 0.17 -0.04 1.80 1.88 1u1dA1 ARG 87 HG2 -0.02 0.22 -0.24 -0.04 1.67 1.58 1u1dA1 ARG 87 HG3 -0.00 -0.05 0.03 -0.04 1.67 1.60 1u1dA1 ARG 87 HD2 0.03 -0.04 0.04 -0.04 3.22 3.20 1u1dA1 ARG 87 HD3 0.05 0.07 -0.03 -0.04 3.22 3.26 1u1dA1 THR 88 H -0.24 0.51 0.40 -0.55 8.28 8.40 1u1dA1 THR 88 HA 0.02 0.24 1.06 -0.75 4.39 4.96 1u1dA1 THR 88 HB -0.09 -0.03 0.15 -0.04 4.32 4.30 1u1dA1 THR 88 HG23 -0.01 -0.03 -0.15 -0.04 1.22 1.00 1u1dA1 PHE 89 H 0.20 0.77 0.33 -0.55 8.34 9.09 1u1dA1 PHE 89 HA 0.00 0.30 1.04 -0.75 4.62 5.20 1u1dA1 PHE 89 HB2 -0.01 -0.02 0.10 -0.04 3.15 3.17 1u1dA1 PHE 89 HB3 -0.01 -0.07 -0.07 -0.04 3.06 2.88 1u1dA1 PHE 89 HD2 -0.01 0.05 -0.22 -0.04 7.28 7.06 1u1dA1 PHE 89 HE2 -0.01 0.05 -0.22 -0.04 7.38 7.16 1u1dA1 PHE 89 HZ -0.01 0.08 -0.19 -0.04 7.32 7.16 1u1dA1 LEU 90 H 0.07 0.75 0.33 -0.55 8.37 8.97 1u1dA1 LEU 90 HA 0.06 0.12 1.04 -0.75 4.35 4.81 1u1dA1 LEU 90 HB2 0.02 0.03 0.10 -0.04 1.64 1.75 1u1dA1 LEU 90 HB3 0.02 -0.01 -0.09 -0.04 1.64 1.52 1u1dA1 LEU 90 HG 0.01 -0.01 -0.35 -0.04 1.64 1.25 1u1dA1 LEU 90 HD13 -0.01 0.02 -0.20 -0.04 0.93 0.71 1u1dA1 LEU 90 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 1u1dA1 ARG 91 H 0.05 0.70 0.28 -0.55 8.46 8.93 1u1dA1 ARG 91 HA 0.05 0.21 0.82 -0.75 4.34 4.66 1u1dA1 ARG 91 HB2 0.04 0.01 0.04 -0.04 1.90 1.95 1u1dA1 ARG 91 HB3 0.02 -0.10 0.18 -0.04 1.80 1.86 1u1dA1 ARG 91 HG2 0.02 -0.06 -0.30 -0.04 1.67 1.29 1u1dA1 ARG 91 HG3 0.03 0.39 0.07 -0.04 1.67 2.12 1u1dA1 ARG 91 HD2 0.01 0.03 -0.13 -0.04 3.22 3.09 1u1dA1 ARG 91 HD3 0.01 -0.03 -0.16 -0.04 3.22 3.00 1u1dA1 ILE 92 H 0.02 0.25 -0.00 -0.55 8.25 7.97 1u1dA1 ILE 92 HA 0.01 0.36 0.88 -0.75 4.18 4.67 1u1dA1 ILE 92 HB 0.01 0.04 -0.09 -0.04 1.89 1.81 1u1dA1 ILE 92 HG12 0.01 0.03 -0.08 -0.04 1.49 1.40 1u1dA1 ILE 92 HG13 0.00 0.11 -0.31 -0.04 1.21 0.97 1u1dA1 ILE 92 HG23 0.00 -0.02 -0.04 -0.04 0.93 0.84 1u1dA1 ILE 92 HD13 0.00 -0.02 -0.25 -0.04 0.88 0.56 1u1dA1 GLY 93 H 0.01 0.59 0.37 -0.55 8.43 8.86 1u1dA1 GLY 93 HA2 0.01 0.06 0.97 -0.51 4.01 4.55 1u1dA1 GLY 93 HA3 0.01 -0.02 0.35 -0.51 4.01 3.84 1u1dA1 THR 94 H 0.02 0.07 0.25 -0.55 8.28 8.07 1u1dA1 THR 94 HA 0.02 0.28 0.97 -0.75 4.39 4.91 1u1dA1 THR 94 HB 0.03 0.05 0.14 -0.04 4.32 4.49 1u1dA1 THR 94 HG23 0.01 0.01 -0.00 -0.04 1.22 1.19 1u1dA1 THR 95 H 0.02 0.40 0.32 -0.55 8.28 8.47 1u1dA1 THR 95 HA 0.03 0.16 0.76 -0.75 4.39 4.59 1u1dA1 THR 95 HB 0.01 -0.02 -0.48 -0.04 4.32 3.80 1u1dA1 THR 95 HG23 -0.00 0.01 -0.49 -0.04 1.22 0.71 1u1dA1 GLY 96 H 0.03 0.45 0.30 -0.55 8.43 8.66 1u1dA1 GLY 96 HA2 0.00 0.25 1.07 -0.51 4.01 4.83 1u1dA1 GLY 96 HA3 0.01 0.03 0.42 -0.51 4.01 3.96 1u1dA1 ALA 97 H -0.02 0.56 0.35 -0.55 8.40 8.75 1u1dA1 ALA 97 HA -0.07 0.10 0.72 -0.75 4.34 4.34 1u1dA1 ALA 97 HB3 -0.09 0.00 0.09 -0.04 1.41 1.37 1u1dA1 ILE 98 H -0.10 0.71 0.39 -0.55 8.25 8.70 1u1dA1 ILE 98 HA -0.02 0.05 0.90 -0.75 4.18 4.35 1u1dA1 ILE 98 HB -0.01 -0.00 0.06 -0.04 1.89 1.89 1u1dA1 ILE 98 HG12 -0.19 -0.11 -0.45 -0.04 1.49 0.69 1u1dA1 ILE 98 HG13 -0.08 0.23 -0.29 -0.04 1.21 1.02 1u1dA1 ILE 98 HG23 -0.05 -0.01 -0.17 -0.04 0.93 0.66 1u1dA1 ILE 98 HD13 -0.15 -0.02 -0.24 -0.04 0.88 0.42 1u1dA1 GLN 99 H -0.14 0.11 0.16 -0.55 8.47 8.06 1u1dA1 GLN 99 HA -0.04 0.27 0.92 -0.75 4.36 4.77 1u1dA1 GLN 99 HB2 -0.39 -0.08 0.12 -0.04 2.15 1.76 1u1dA1 GLN 99 HB3 -0.12 -0.05 0.05 -0.04 2.02 1.87 1u1dA1 GLN 99 HG2 -0.07 0.06 -0.04 -0.04 2.40 2.31 1u1dA1 GLN 99 HG3 -0.01 -0.01 -0.11 -0.04 2.39 2.21 1u1dA1 GLN 99 HE21 0.04 0.41 0.16 -0.04 6.97 7.54 1u1dA1 GLN 99 HE22 0.02 0.39 -0.19 -0.04 7.69 7.87 1u1dA1 PRO 100 HA -0.03 0.08 0.31 -0.51 4.44 4.29 1u1dA1 PRO 100 HB2 0.05 0.03 -0.03 -0.04 2.28 2.28 1u1dA1 PRO 100 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 1u1dA1 PRO 100 HG2 0.03 0.06 0.07 -0.04 2.03 2.15 1u1dA1 PRO 100 HG3 0.01 0.06 0.06 -0.04 2.03 2.13 1u1dA1 PRO 100 HD2 0.09 0.09 0.19 -0.04 3.68 4.00 1u1dA1 PRO 100 HD3 0.01 0.25 0.28 -0.04 3.65 4.16 1u1dA1 HIS 101 H 0.01 0.07 -0.25 -0.55 8.41 7.69 1u1dA1 HIS 101 HA -0.01 0.14 0.42 -0.75 4.63 4.42 1u1dA1 HIS 101 HB2 0.00 0.02 0.06 -0.04 3.26 3.31 1u1dA1 HIS 101 HB3 -0.02 -0.01 0.03 -0.04 3.20 3.16 1u1dA1 HIS 101 HD2 -0.01 0.00 -0.19 -0.04 6.97 6.72 1u1dA1 HIS 101 HE1 -0.06 0.06 -0.03 -0.04 7.75 7.67 1u1dA1 ILE 102 H -0.48 0.21 -0.40 -0.55 8.25 7.03 1u1dA1 ILE 102 HA -0.30 0.10 0.71 -0.75 4.18 3.93 1u1dA1 ILE 102 HB -0.35 0.02 0.09 -0.04 1.89 1.62 1u1dA1 ILE 102 HG12 -1.46 0.05 -0.09 -0.04 1.49 -0.06 1u1dA1 ILE 102 HG13 -1.36 -0.09 -0.14 -0.04 1.21 -0.42 1u1dA1 ILE 102 HG23 -0.15 -0.00 -0.17 -0.04 0.93 0.57 1u1dA1 ILE 102 HD13 -0.35 -0.01 -0.00 -0.04 0.88 0.48 1u1dA1 ASN 103 H 0.02 0.13 0.10 -0.55 8.53 8.24 1u1dA1 ASN 103 HA -0.03 0.17 0.70 -0.75 4.76 4.85 1u1dA1 ASN 103 HB2 0.02 -0.00 -0.00 -0.04 2.88 2.85 1u1dA1 ASN 103 HB3 -0.00 0.01 0.07 -0.04 2.79 2.82 1u1dA1 ASN 103 HD21 0.01 0.05 -0.14 -0.04 7.03 6.91 1u1dA1 ASN 103 HD22 -0.01 -0.01 -0.15 -0.04 7.74 7.53 1u1dA1 VAL 104 H -0.01 0.12 0.08 -0.55 8.24 7.87 1u1dA1 VAL 104 HA -0.01 0.03 0.38 -0.75 4.13 3.77 1u1dA1 VAL 104 HB -0.01 -0.00 0.08 -0.04 2.12 2.14 1u1dA1 VAL 104 HG13 -0.01 -0.00 -0.14 -0.04 0.97 0.78 1u1dA1 VAL 104 HG23 -0.01 -0.02 -0.14 -0.04 0.95 0.74 1u1dA1 GLY 105 H -0.02 0.72 0.35 -0.55 8.43 8.93 1u1dA1 GLY 105 HA2 -0.06 -0.03 0.40 -0.51 4.01 3.81 1u1dA1 GLY 105 HA3 -0.07 0.13 0.76 -0.51 4.01 4.33 1u1dA1 ASP 106 H -0.01 0.31 -0.18 -0.55 8.40 7.98 1u1dA1 ASP 106 HA -0.02 0.12 0.61 -0.75 4.63 4.58 1u1dA1 ASP 106 HB2 0.06 0.06 0.09 -0.04 2.71 2.88 1u1dA1 ASP 106 HB3 0.19 0.05 0.03 -0.04 2.70 2.93 1u1dA1 VAL 107 H 0.01 0.72 0.36 -0.55 8.24 8.78 1u1dA1 VAL 107 HA 0.03 0.20 1.01 -0.75 4.13 4.62 1u1dA1 VAL 107 HB 0.03 -0.01 -0.01 -0.04 2.12 2.09 1u1dA1 VAL 107 HG13 0.04 -0.02 -0.19 -0.04 0.97 0.75 1u1dA1 VAL 107 HG23 0.09 0.02 -0.15 -0.04 0.95 0.87 1u1dA1 LEU 108 H 0.03 0.69 0.32 -0.55 8.37 8.86 1u1dA1 LEU 108 HA 0.06 0.31 1.13 -0.75 4.35 5.10 1u1dA1 LEU 108 HB2 0.01 -0.11 -0.04 -0.04 1.64 1.46 1u1dA1 LEU 108 HB3 0.03 0.04 -0.11 -0.04 1.64 1.55 1u1dA1 LEU 108 HG 0.03 0.03 -0.28 -0.04 1.64 1.37 1u1dA1 LEU 108 HD13 -0.03 -0.03 -0.26 -0.04 0.93 0.57 1u1dA1 LEU 108 HD23 0.09 0.04 -0.27 -0.04 0.89 0.71 1u1dA1 VAL 109 H 0.03 0.59 0.30 -0.55 8.24 8.61 1u1dA1 VAL 109 HA 0.01 0.25 1.05 -0.75 4.13 4.69 1u1dA1 VAL 109 HB 0.01 -0.04 0.10 -0.04 2.12 2.15 1u1dA1 VAL 109 HG13 -0.01 0.03 -0.08 -0.04 0.97 0.87 1u1dA1 VAL 109 HG23 0.00 -0.00 -0.22 -0.04 0.95 0.69 1u1dA1 THR 110 H 0.01 0.56 0.21 -0.55 8.28 8.51 1u1dA1 THR 110 HA 0.00 0.28 0.75 -0.75 4.39 4.67 1u1dA1 THR 110 HB -0.00 -0.03 0.06 -0.04 4.32 4.31 1u1dA1 THR 110 HG23 -0.02 -0.03 -0.22 -0.04 1.22 0.91 1u1dA1 THR 111 H 0.01 0.49 0.33 -0.55 8.28 8.56 1u1dA1 THR 111 HA 0.02 0.11 0.69 -0.75 4.39 4.46 1u1dA1 THR 111 HB 0.03 0.02 0.01 -0.04 4.32 4.34 1u1dA1 THR 111 HG23 0.03 0.01 -0.02 -0.04 1.22 1.20 1u1dA1 ALA 112 H -0.01 0.25 0.14 -0.55 8.40 8.24 1u1dA1 ALA 112 HA -0.00 0.26 0.58 -0.75 4.34 4.42 1u1dA1 ALA 112 HB3 -0.01 0.02 -0.16 -0.04 1.41 1.22 1u1dA1 SER 113 H -0.02 0.57 0.21 -0.55 8.46 8.68 1u1dA1 SER 113 HA -0.07 0.17 1.17 -0.75 4.49 5.01 1u1dA1 SER 113 HB2 -0.02 0.01 -0.07 -0.04 3.95 3.83 1u1dA1 SER 113 HB3 -0.05 -0.02 -0.06 -0.04 3.93 3.75 1u1dA1 VAL 114 H -0.18 0.61 0.36 -0.55 8.24 8.48 1u1dA1 VAL 114 HA -0.14 0.15 0.72 -0.75 4.13 4.10 1u1dA1 VAL 114 HB -0.54 -0.18 0.21 -0.04 2.12 1.58 1u1dA1 VAL 114 HG13 -0.77 0.03 -0.09 -0.04 0.97 0.09 1u1dA1 VAL 114 HG23 -0.40 0.04 -0.06 -0.04 0.95 0.48 1u1dA1 ARG 115 H -0.03 0.27 0.14 -0.55 8.46 8.29 1u1dA1 ARG 115 HA 0.00 -0.02 0.53 -0.75 4.34 4.10 1u1dA1 ARG 115 HB2 0.05 0.10 0.25 -0.04 1.90 2.26 1u1dA1 ARG 115 HB3 0.06 -0.06 0.10 -0.04 1.80 1.85 1u1dA1 ARG 115 HG2 0.04 -0.13 -0.03 -0.04 1.67 1.52 1u1dA1 ARG 115 HG3 0.02 0.10 0.06 -0.04 1.67 1.81 1u1dA1 ARG 115 HD2 0.10 0.03 0.01 -0.04 3.22 3.31 1u1dA1 ARG 115 HD3 0.08 0.20 0.09 -0.04 3.22 3.55 1u1dA1 LEU 116 H 0.01 0.53 0.26 -0.55 8.37 8.63 1u1dA1 LEU 116 HA 0.20 0.22 0.82 -0.75 4.35 4.84 1u1dA1 LEU 116 HB2 0.10 -0.01 -0.01 -0.04 1.64 1.67 1u1dA1 LEU 116 HB3 0.36 -0.06 0.18 -0.04 1.64 2.08 1u1dA1 LEU 116 HG -0.10 -0.02 -0.23 -0.04 1.64 1.25 1u1dA1 LEU 116 HD13 0.23 0.00 -0.09 -0.04 0.93 1.03 1u1dA1 LEU 116 HD23 0.28 0.03 -0.19 -0.04 0.89 0.97 1u1dA1 ASP 117 H 0.07 0.17 -0.43 -0.55 8.40 7.67 1u1dA1 ASP 117 HA 0.06 0.12 0.87 -0.75 4.63 4.93 1u1dA1 ASP 117 HB2 0.03 -0.15 0.09 -0.04 2.71 2.64 1u1dA1 ASP 117 HB3 0.03 0.10 -0.21 -0.04 2.70 2.58 1u1dA1 GLY 118 H 0.03 0.03 0.19 -0.55 8.43 8.14 1u1dA1 GLY 118 HA2 0.08 0.30 0.86 -0.51 4.01 4.73 1u1dA1 GLY 118 HA3 0.04 0.10 0.31 -0.51 4.01 3.95 1u1dA1 ALA 119 H -0.02 -0.06 0.11 -0.55 8.40 7.89 1u1dA1 ALA 119 HA -0.38 0.19 0.27 -0.75 4.34 3.67 1u1dA1 ALA 119 HB3 -0.00 0.01 -0.04 -0.04 1.41 1.34 1u1dA1 SER 120 H 0.08 -0.06 -0.34 -0.55 8.46 7.59 1u1dA1 SER 120 HA 0.21 0.14 0.35 -0.75 4.49 4.43 1u1dA1 SER 120 HB2 0.09 0.17 -0.07 -0.04 3.95 4.10 1u1dA1 SER 120 HB3 0.06 -0.16 -0.28 -0.04 3.93 3.51 1u1dA1 LEU 121 H 0.14 0.12 -0.42 -0.55 8.37 7.66 1u1dA1 LEU 121 HA 0.10 0.40 0.43 -0.75 4.35 4.52 1u1dA1 LEU 121 HB2 0.19 0.18 0.07 -0.04 1.64 2.04 1u1dA1 LEU 121 HB3 0.07 -0.03 0.05 -0.04 1.64 1.69 1u1dA1 LEU 121 HG 0.10 -0.08 0.00 -0.04 1.64 1.62 1u1dA1 LEU 121 HD13 0.08 -0.01 0.08 -0.04 0.93 1.03 1u1dA1 LEU 121 HD23 0.07 0.03 0.05 -0.04 0.89 1.00 1u1dA1 HIS 122 H 0.26 0.30 -0.49 -0.55 8.41 7.93 1u1dA1 HIS 122 HA -0.14 0.08 0.49 -0.75 4.63 4.30 1u1dA1 HIS 122 HB2 -0.31 0.15 0.07 -0.04 3.26 3.14 1u1dA1 HIS 122 HB3 -0.39 -0.01 0.10 -0.04 3.20 2.86 1u1dA1 HIS 122 HD2 -0.02 0.05 -0.10 -0.04 6.97 6.85 1u1dA1 HIS 122 HE1 -0.03 -0.02 -0.04 -0.04 7.75 7.61 1u1dA1 PHE 123 H 0.16 0.27 -0.44 -0.55 8.34 7.78 1u1dA1 PHE 123 HA -0.03 0.17 0.87 -0.75 4.62 4.88 1u1dA1 PHE 123 HB2 -0.06 0.04 -0.03 -0.04 3.15 3.06 1u1dA1 PHE 123 HB3 -0.09 0.05 -0.06 -0.04 3.06 2.91 1u1dA1 PHE 123 HD2 -0.02 0.07 -0.03 -0.04 7.28 7.26 1u1dA1 PHE 123 HE2 -0.03 -0.07 -0.08 -0.04 7.38 7.16 1u1dA1 PHE 123 HZ -0.03 -0.04 -0.05 -0.04 7.32 7.16 1u1dA1 ALA 124 H 0.09 0.37 0.12 -0.55 8.40 8.43 1u1dA1 ALA 124 HA -0.07 0.12 0.60 -0.75 4.34 4.23 1u1dA1 ALA 124 HB3 -0.30 0.01 -0.07 -0.04 1.41 1.01 1u1dA1 PRO 125 HA 0.05 0.08 0.52 -0.51 4.44 4.58 1u1dA1 PRO 125 HB2 0.06 -0.10 0.05 -0.04 2.28 2.25 1u1dA1 PRO 125 HB3 0.03 0.07 0.13 -0.04 2.02 2.22 1u1dA1 PRO 125 HG2 0.11 -0.03 0.05 -0.04 2.03 2.12 1u1dA1 PRO 125 HG3 0.05 0.08 0.07 -0.04 2.03 2.19 1u1dA1 PRO 125 HD2 0.00 0.16 0.23 -0.04 3.68 4.03 1u1dA1 PRO 125 HD3 0.00 0.18 0.12 -0.04 3.65 3.92 1u1dA1 LEU 126 H 0.06 0.11 0.18 -0.55 8.37 8.17 1u1dA1 LEU 126 HA 0.09 0.10 0.25 -0.75 4.35 4.05 1u1dA1 LEU 126 HB2 0.06 -0.02 0.17 -0.04 1.64 1.82 1u1dA1 LEU 126 HB3 0.06 -0.02 0.08 -0.04 1.64 1.73 1u1dA1 LEU 126 HG 0.07 0.03 -0.03 -0.04 1.64 1.67 1u1dA1 LEU 126 HD13 0.08 0.01 0.11 -0.04 0.93 1.09 1u1dA1 LEU 126 HD23 0.07 -0.01 0.03 -0.04 0.89 0.94 1u1dA1 GLU 127 H 0.08 -0.01 -0.30 -0.55 8.60 7.83 1u1dA1 GLU 127 HA 0.06 0.05 0.36 -0.75 4.29 4.00 1u1dA1 GLU 127 HB2 0.05 0.02 0.04 -0.04 2.09 2.15 1u1dA1 GLU 127 HB3 0.05 -0.05 0.05 -0.04 1.99 2.00 1u1dA1 GLU 127 HG2 0.11 0.08 -0.16 -0.04 2.34 2.33 1u1dA1 GLU 127 HG3 0.07 0.02 -0.07 -0.04 2.34 2.31 1u1dA1 PHE 128 H 0.22 0.39 -0.35 -0.55 8.34 8.04 1u1dA1 PHE 128 HA 0.02 0.06 0.54 -0.75 4.62 4.49 1u1dA1 PHE 128 HB2 0.03 -0.08 0.04 -0.04 3.15 3.10 1u1dA1 PHE 128 HB3 0.04 0.04 -0.07 -0.04 3.06 3.03 1u1dA1 PHE 128 HD2 0.02 -0.08 -0.20 -0.04 7.28 6.98 1u1dA1 PHE 128 HE2 0.02 -0.02 -0.01 -0.04 7.38 7.31 1u1dA1 PHE 128 HZ 0.02 0.11 -0.16 -0.04 7.32 7.24 1u1dA1 PRO 129 HA -0.02 0.05 0.47 -0.51 4.44 4.43 1u1dA1 PRO 129 HB2 -0.12 -0.04 -0.06 -0.04 2.28 2.03 1u1dA1 PRO 129 HB3 -0.11 0.04 0.06 -0.04 2.02 1.97 1u1dA1 PRO 129 HG2 -0.50 0.02 0.14 -0.04 2.03 1.65 1u1dA1 PRO 129 HG3 -0.30 0.03 0.10 -0.04 2.03 1.82 1u1dA1 PRO 129 HD2 -1.51 0.08 0.21 -0.04 3.68 2.43 1u1dA1 PRO 129 HD3 -0.35 0.21 0.27 -0.04 3.65 3.74 1u1dA1 ALA 130 H 0.04 0.20 0.14 -0.55 8.40 8.23 1u1dA1 ALA 130 HA 0.12 0.17 0.49 -0.75 4.34 4.36 1u1dA1 ALA 130 HB3 0.03 0.02 0.19 -0.04 1.41 1.60 1u1dA1 VAL 131 H 0.05 0.58 -0.12 -0.55 8.24 8.20 1u1dA1 VAL 131 HA 0.01 0.05 0.79 -0.75 4.13 4.21 1u1dA1 VAL 131 HB -0.04 -0.11 -0.08 -0.04 2.12 1.84 1u1dA1 VAL 131 HG13 -0.03 0.05 0.01 -0.04 0.97 0.96 1u1dA1 VAL 131 HG23 0.01 0.08 0.02 -0.04 0.95 1.01 1u1dA1 ALA 132 H 0.02 0.67 0.29 -0.55 8.40 8.84 1u1dA1 ALA 132 HA 0.03 0.04 0.66 -0.75 4.34 4.32 1u1dA1 ALA 132 HB3 0.02 -0.02 0.15 -0.04 1.41 1.53 1u1dA1 ASP 133 H 0.05 0.50 0.41 -0.55 8.40 8.81 1u1dA1 ASP 133 HA 0.08 0.12 0.62 -0.75 4.63 4.70 1u1dA1 ASP 133 HB2 0.06 0.08 0.30 -0.04 2.71 3.11 1u1dA1 ASP 133 HB3 0.05 0.04 0.22 -0.04 2.70 2.97 1u1dA1 PHE 134 H 0.20 0.21 0.23 -0.55 8.34 8.43 1u1dA1 PHE 134 HA 0.01 0.11 0.36 -0.75 4.62 4.35 1u1dA1 PHE 134 HB2 0.00 0.09 0.15 -0.04 3.15 3.34 1u1dA1 PHE 134 HB3 0.01 -0.01 0.16 -0.04 3.06 3.17 1u1dA1 PHE 134 HD2 0.00 0.01 -0.03 -0.04 7.28 7.22 1u1dA1 PHE 134 HE2 0.00 0.02 -0.02 -0.04 7.38 7.34 1u1dA1 PHE 134 HZ 0.00 0.02 -0.02 -0.04 7.32 7.28 1u1dA1 GLU 135 H 0.08 0.11 -0.06 -0.55 8.60 8.19 1u1dA1 GLU 135 HA -0.22 0.12 0.46 -0.75 4.29 3.89 1u1dA1 GLU 135 HB2 0.02 -0.03 0.05 -0.04 2.09 2.09 1u1dA1 GLU 135 HB3 -0.02 0.11 -0.04 -0.04 1.99 2.00 1u1dA1 GLU 135 HG2 0.04 0.04 0.02 -0.04 2.34 2.40 1u1dA1 GLU 135 HG3 0.13 -0.08 0.04 -0.04 2.34 2.39 1u1dA1 CYS 136 H -0.02 0.06 -0.31 -0.55 8.50 7.69 1u1dA1 CYS 136 HA -0.03 0.13 0.34 -0.75 4.58 4.26 1u1dA1 CYS 136 HB2 0.01 0.17 -0.06 -0.04 2.97 3.05 1u1dA1 CYS 136 HB3 0.00 -0.07 -0.20 -0.04 2.97 2.67 1u1dA1 THR 137 H -0.06 0.60 -0.13 -0.55 8.28 8.14 1u1dA1 THR 137 HA -0.04 -0.02 0.43 -0.75 4.39 4.01 1u1dA1 THR 137 HB -0.09 0.08 0.09 -0.04 4.32 4.36 1u1dA1 THR 137 HG23 -0.01 -0.02 -0.12 -0.04 1.22 1.03 1u1dA1 THR 138 H -0.31 0.58 -0.17 -0.55 8.28 7.83 1u1dA1 THR 138 HA -0.19 -0.01 0.43 -0.75 4.39 3.86 1u1dA1 THR 138 HB -0.32 0.12 0.17 -0.04 4.32 4.25 1u1dA1 THR 138 HG23 -0.17 -0.01 -0.07 -0.04 1.22 0.93 1u1dA1 ALA 139 H -0.12 0.55 -0.22 -0.55 8.40 8.07 1u1dA1 ALA 139 HA -0.06 0.02 0.36 -0.75 4.34 3.91 1u1dA1 ALA 139 HB3 -0.05 0.05 0.05 -0.04 1.41 1.42 1u1dA1 LEU 140 H -0.05 0.47 -0.28 -0.55 8.37 7.96 1u1dA1 LEU 140 HA -0.02 0.05 0.41 -0.75 4.35 4.03 1u1dA1 LEU 140 HB2 -0.03 0.12 0.11 -0.04 1.64 1.80 1u1dA1 LEU 140 HB3 -0.01 -0.07 -0.10 -0.04 1.64 1.42 1u1dA1 LEU 140 HG -0.02 0.10 -0.07 -0.04 1.64 1.61 1u1dA1 LEU 140 HD13 -0.00 -0.00 -0.25 -0.04 0.93 0.64 1u1dA1 LEU 140 HD23 -0.00 -0.01 -0.18 -0.04 0.89 0.66 1u1dA1 VAL 141 H -0.05 0.59 -0.10 -0.55 8.24 8.13 1u1dA1 VAL 141 HA -0.02 -0.01 0.43 -0.75 4.13 3.77 1u1dA1 VAL 141 HB -0.05 0.14 0.16 -0.04 2.12 2.32 1u1dA1 VAL 141 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.77 1u1dA1 VAL 141 HG23 -0.02 0.01 -0.01 -0.04 0.95 0.89 1u1dA1 GLU 142 H -0.05 0.66 -0.11 -0.55 8.60 8.55 1u1dA1 GLU 142 HA -0.03 0.02 0.45 -0.75 4.29 3.98 1u1dA1 GLU 142 HB2 -0.04 0.11 0.11 -0.04 2.09 2.23 1u1dA1 GLU 142 HB3 -0.03 -0.02 -0.02 -0.04 1.99 1.88 1u1dA1 GLU 142 HG2 -0.05 0.13 0.03 -0.04 2.34 2.40 1u1dA1 GLU 142 HG3 -0.04 -0.02 -0.03 -0.04 2.34 2.22 1u1dA1 ALA 143 H -0.03 0.52 -0.25 -0.55 8.40 8.09 1u1dA1 ALA 143 HA -0.02 0.04 0.42 -0.75 4.34 4.02 1u1dA1 ALA 143 HB3 -0.02 0.02 -0.00 -0.04 1.41 1.37 1u1dA1 ALA 144 H -0.02 0.52 -0.25 -0.55 8.40 8.12 1u1dA1 ALA 144 HA -0.00 0.03 0.38 -0.75 4.34 3.99 1u1dA1 ALA 144 HB3 -0.00 0.02 0.01 -0.04 1.41 1.39 1u1dA1 LYS 145 H -0.02 0.42 -0.25 -0.55 8.42 8.02 1u1dA1 LYS 145 HA -0.01 0.00 0.54 -0.75 4.32 4.10 1u1dA1 LYS 145 HB2 -0.02 0.14 0.17 -0.04 1.87 2.13 1u1dA1 LYS 145 HB3 -0.01 -0.04 0.01 -0.04 1.79 1.71 1u1dA1 LYS 145 HG2 -0.01 -0.05 0.05 -0.04 1.46 1.41 1u1dA1 LYS 145 HG3 -0.02 0.18 0.07 -0.04 1.46 1.65 1u1dA1 LYS 145 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 1u1dA1 LYS 145 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 1u1dA1 LYS 145 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1u1dA1 LYS 145 HE3 -0.02 0.00 -0.10 -0.04 2.99 2.83 1u1dA1 SER 146 H -0.02 0.42 -0.23 -0.55 8.46 8.08 1u1dA1 SER 146 HA -0.01 -0.01 0.32 -0.75 4.49 4.02 1u1dA1 SER 146 HB2 -0.02 -0.01 0.09 -0.04 3.95 3.98 1u1dA1 SER 146 HB3 -0.02 0.08 0.23 -0.04 3.93 4.18 1u1dA1 ILE 147 H -0.03 0.45 -0.14 -0.55 8.25 7.99 1u1dA1 ILE 147 HA -0.04 0.08 0.58 -0.75 4.18 4.05 1u1dA1 ILE 147 HB -0.10 -0.05 0.08 -0.04 1.89 1.78 1u1dA1 ILE 147 HG12 -0.08 -0.05 -0.12 -0.04 1.49 1.20 1u1dA1 ILE 147 HG13 -0.06 0.12 -0.36 -0.04 1.21 0.86 1u1dA1 ILE 147 HG23 -0.05 0.04 -0.05 -0.04 0.93 0.82 1u1dA1 ILE 147 HD13 -0.36 -0.02 -0.09 -0.04 0.88 0.37 1u1dA1 GLY 148 H -0.01 0.15 -0.63 -0.55 8.43 7.40 1u1dA1 GLY 148 HA2 0.02 -0.01 0.38 -0.51 4.01 3.89 1u1dA1 GLY 148 HA3 0.02 0.03 0.48 -0.51 4.01 4.03 1u1dA1 ALA 149 H 0.03 0.28 0.19 -0.55 8.40 8.36 1u1dA1 ALA 149 HA 0.13 0.08 0.55 -0.75 4.34 4.34 1u1dA1 ALA 149 HB3 0.16 0.02 -0.11 -0.04 1.41 1.43 1u1dA1 THR 150 H -0.04 0.18 0.11 -0.55 8.28 7.98 1u1dA1 THR 150 HA -0.08 0.12 0.78 -0.75 4.39 4.46 1u1dA1 THR 150 HB -0.04 -0.07 0.20 -0.04 4.32 4.37 1u1dA1 THR 150 HG23 -0.06 0.01 -0.02 -0.04 1.22 1.11 1u1dA1 THR 151 H -0.16 0.25 0.18 -0.55 8.28 8.01 1u1dA1 THR 151 HA -0.09 0.35 0.97 -0.75 4.39 4.88 1u1dA1 THR 151 HB -0.07 -0.01 0.01 -0.04 4.32 4.21 1u1dA1 THR 151 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.01 1u1dA1 HIS 152 H 0.04 0.58 0.39 -0.55 8.41 8.87 1u1dA1 HIS 152 HA 0.03 0.17 0.86 -0.75 4.63 4.94 1u1dA1 HIS 152 HB2 0.01 -0.07 0.03 -0.04 3.26 3.19 1u1dA1 HIS 152 HB3 0.06 0.03 0.01 -0.04 3.20 3.26 1u1dA1 HIS 152 HD2 -0.02 0.01 -0.15 -0.04 6.97 6.76 1u1dA1 HIS 152 HE1 0.16 0.06 -0.10 -0.04 7.75 7.83 1u1dA1 VAL 153 H 0.09 0.24 0.16 -0.55 8.24 8.19 1u1dA1 VAL 153 HA 0.04 0.30 1.04 -0.75 4.13 4.76 1u1dA1 VAL 153 HB 0.03 0.00 0.12 -0.04 2.12 2.24 1u1dA1 VAL 153 HG13 0.02 0.00 -0.07 -0.04 0.97 0.89 1u1dA1 VAL 153 HG23 0.01 0.00 -0.13 -0.04 0.95 0.79 1u1dA1 GLY 154 H 0.03 0.52 0.35 -0.55 8.43 8.78 1u1dA1 GLY 154 HA2 0.02 0.06 0.37 -0.51 4.01 3.95 1u1dA1 GLY 154 HA3 0.03 0.14 0.58 -0.51 4.01 4.25 1u1dA1 VAL 155 H -0.00 0.28 0.20 -0.55 8.24 8.16 1u1dA1 VAL 155 HA -0.03 0.25 0.72 -0.75 4.13 4.32 1u1dA1 VAL 155 HB -0.03 0.04 0.05 -0.04 2.12 2.13 1u1dA1 VAL 155 HG13 -0.08 0.01 -0.16 -0.04 0.97 0.69 1u1dA1 VAL 155 HG23 -0.01 0.02 -0.03 -0.04 0.95 0.88 1u1dA1 THR 156 H -0.07 0.52 0.42 -0.55 8.28 8.60 1u1dA1 THR 156 HA -0.12 0.09 0.91 -0.75 4.39 4.52 1u1dA1 THR 156 HB -0.05 -0.03 -0.01 -0.04 4.32 4.18 1u1dA1 THR 156 HG23 -0.05 -0.01 -0.35 -0.04 1.22 0.76 1u1dA1 ALA 157 H -0.24 0.71 0.32 -0.55 8.40 8.64 1u1dA1 ALA 157 HA -0.33 0.05 0.96 -0.75 4.34 4.26 1u1dA1 ALA 157 HB3 -0.55 0.03 0.11 -0.04 1.41 0.97 1u1dA1 SER 158 H -0.11 0.64 0.26 -0.55 8.46 8.71 1u1dA1 SER 158 HA 0.00 0.27 0.85 -0.75 4.49 4.86 1u1dA1 SER 158 HB2 -0.03 0.04 -0.11 -0.04 3.95 3.81 1u1dA1 SER 158 HB3 -0.02 0.10 0.13 -0.04 3.93 4.10 1u1dA1 SER 159 H 0.01 0.71 0.38 -0.55 8.46 9.02 1u1dA1 SER 159 HA 0.02 0.21 0.65 -0.75 4.49 4.62 1u1dA1 SER 159 HB2 -0.04 0.09 -0.10 -0.04 3.95 3.87 1u1dA1 SER 159 HB3 -0.11 0.11 0.05 -0.04 3.93 3.94 1u1dA1 ASP 160 H 0.00 0.55 0.31 -0.55 8.40 8.72 1u1dA1 ASP 160 HA 0.00 0.04 0.68 -0.75 4.63 4.61 1u1dA1 ASP 160 HB2 0.04 0.20 0.28 -0.04 2.71 3.18 1u1dA1 ASP 160 HB3 0.02 0.03 0.12 -0.04 2.70 2.82 1u1dA1 THR 161 H -0.10 0.11 -0.19 -0.55 8.28 7.56 1u1dA1 THR 161 HA 0.01 0.26 0.80 -0.75 4.39 4.71 1u1dA1 THR 161 HB 0.01 -0.14 0.12 -0.04 4.32 4.27 1u1dA1 THR 161 HG23 -0.01 0.04 -0.10 -0.04 1.22 1.11 1u1dA1 PHE 162 H 0.13 0.17 0.11 -0.55 8.34 8.19 1u1dA1 PHE 162 HA -0.24 0.18 0.61 -0.75 4.62 4.42 1u1dA1 PHE 162 HB2 -0.17 0.00 0.05 -0.04 3.15 2.99 1u1dA1 PHE 162 HB3 -0.35 -0.01 0.07 -0.04 3.06 2.73 1u1dA1 PHE 162 HD2 -1.07 -0.04 -0.12 -0.04 7.28 6.01 1u1dA1 PHE 162 HE2 -0.26 0.01 -0.04 -0.04 7.38 7.05 1u1dA1 PHE 162 HZ -0.14 0.06 -0.02 -0.04 7.32 7.18 1u1dA1 TYR 163 H 0.12 -0.03 -0.04 -0.55 8.29 7.79 1u1dA1 TYR 163 HA -0.15 0.27 0.64 -0.75 4.56 4.57 1u1dA1 TYR 163 HB2 -0.01 -0.03 0.16 -0.04 3.06 3.15 1u1dA1 TYR 163 HB3 -0.04 0.10 -0.03 -0.04 2.98 2.98 1u1dA1 TYR 163 HD2 0.08 -0.04 -0.06 -0.04 7.15 7.09 1u1dA1 TYR 163 HE2 0.07 0.05 -0.03 -0.04 6.85 6.91 1u1dA1 PRO 164 HA -0.18 0.21 0.37 -0.51 4.44 4.33 1u1dA1 PRO 164 HB2 -0.08 0.02 0.03 -0.04 2.28 2.20 1u1dA1 PRO 164 HB3 -0.05 0.15 0.17 -0.04 2.02 2.25 1u1dA1 PRO 164 HG2 -0.09 -0.01 0.09 -0.04 2.03 1.99 1u1dA1 PRO 164 HG3 -0.00 0.11 0.10 -0.04 2.03 2.20 1u1dA1 PRO 164 HD2 0.06 -0.11 0.18 -0.04 3.68 3.78 1u1dA1 PRO 164 HD3 0.09 0.20 0.19 -0.04 3.65 4.10 1u1dA1 GLY 165 H -0.31 0.05 -0.22 -0.55 8.43 7.40 1u1dA1 GLY 165 HA2 -1.46 0.12 0.41 -0.51 4.01 2.57 1u1dA1 GLY 165 HA3 -0.62 -0.03 0.24 -0.51 4.01 3.09 1u1dA1 GLN 166 H -0.41 0.17 -0.76 -0.55 8.47 6.93 1u1dA1 GLN 166 HA -1.22 0.15 0.70 -0.75 4.36 3.24 1u1dA1 GLN 166 HB2 -0.65 0.22 -0.02 -0.04 2.15 1.66 1u1dA1 GLN 166 HB3 -1.10 -0.02 0.11 -0.04 2.02 0.97 1u1dA1 GLN 166 HG2 -0.94 -0.01 -0.17 -0.04 2.40 1.24 1u1dA1 GLN 166 HG3 -0.52 -0.02 -0.29 -0.04 2.39 1.52 1u1dA1 GLN 166 HE21 -0.19 -0.11 -0.10 -0.04 6.97 6.53 1u1dA1 GLN 166 HE22 -0.22 0.21 -0.02 -0.04 7.69 7.62 1u1dA1 GLU 167 H -0.24 0.29 -0.45 -0.55 8.60 7.67 1u1dA1 GLU 167 HA -0.25 0.07 0.28 -0.75 4.29 3.64 1u1dA1 GLU 167 HB2 0.08 -0.08 -0.17 -0.04 2.09 1.88 1u1dA1 GLU 167 HB3 0.07 0.03 0.21 -0.04 1.99 2.26 1u1dA1 GLU 167 HG2 -0.10 0.01 0.01 -0.04 2.34 2.21 1u1dA1 GLU 167 HG3 0.05 0.28 0.10 -0.04 2.34 2.72 1u1dA1 ARG 168 H -0.21 0.55 -0.16 -0.55 8.46 8.08 1u1dA1 ARG 168 HA -0.02 0.15 0.79 -0.75 4.34 4.50 1u1dA1 ARG 168 HB2 -0.01 -0.10 0.06 -0.04 1.90 1.81 1u1dA1 ARG 168 HB3 0.13 -0.09 -0.12 -0.04 1.80 1.69 1u1dA1 ARG 168 HG2 -0.07 0.01 0.01 -0.04 1.67 1.58 1u1dA1 ARG 168 HG3 -0.27 0.13 -0.08 -0.04 1.67 1.41 1u1dA1 ARG 168 HD2 -0.65 0.12 -0.02 -0.04 3.22 2.63 1u1dA1 ARG 168 HD3 0.00 -0.06 -0.05 -0.04 3.22 3.07 1u1dA1 TYR 169 H 0.18 0.19 0.08 -0.55 8.29 8.19 1u1dA1 TYR 169 HA 0.03 0.15 0.62 -0.75 4.56 4.61 1u1dA1 TYR 169 HB2 0.02 0.02 0.01 -0.04 3.06 3.07 1u1dA1 TYR 169 HB3 0.02 0.08 0.04 -0.04 2.98 3.07 1u1dA1 TYR 169 HD2 0.02 0.13 -0.14 -0.04 7.15 7.12 1u1dA1 TYR 169 HE2 0.02 -0.04 -0.04 -0.04 6.85 6.76 1u1dA1 ASP 170 H 0.14 0.03 -0.08 -0.55 8.40 7.94 1u1dA1 ASP 170 HA 0.09 0.18 0.50 -0.75 4.63 4.64 1u1dA1 ASP 170 HB2 0.10 0.04 0.14 -0.04 2.71 2.95 1u1dA1 ASP 170 HB3 0.09 0.03 0.09 -0.04 2.70 2.87 1u1dA1 THR 171 H 0.05 0.58 -0.07 -0.55 8.28 8.29 1u1dA1 THR 171 HA -0.06 0.23 0.82 -0.75 4.39 4.63 1u1dA1 THR 171 HB -0.08 -0.15 0.10 -0.04 4.32 4.15 1u1dA1 THR 171 HG23 -0.03 -0.00 -0.43 -0.04 1.22 0.72 1u1dA1 TYR 172 H 0.04 0.11 0.13 -0.55 8.29 8.01 1u1dA1 TYR 172 HA -0.03 0.15 0.46 -0.75 4.56 4.39 1u1dA1 TYR 172 HB2 -0.07 0.03 0.12 -0.04 3.06 3.11 1u1dA1 TYR 172 HB3 -0.07 -0.09 0.16 -0.04 2.98 2.94 1u1dA1 TYR 172 HD2 -0.03 -0.03 -0.01 -0.04 7.15 7.04 1u1dA1 TYR 172 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.78 1u1dA1 SER 173 H 0.02 -0.02 -0.03 -0.55 8.46 7.88 1u1dA1 SER 173 HA -0.29 0.20 0.56 -0.75 4.49 4.20 1u1dA1 SER 173 HB2 -0.03 0.06 0.05 -0.04 3.95 3.98 1u1dA1 SER 173 HB3 0.02 -0.00 0.08 -0.04 3.93 3.98 1u1dA1 GLY 174 H -0.01 -0.09 -0.26 -0.55 8.43 7.52 1u1dA1 GLY 174 HA2 0.08 0.21 0.34 -0.51 4.01 4.13 1u1dA1 GLY 174 HA3 0.03 0.14 0.46 -0.51 4.01 4.13 1u1dA1 ARG 175 H 0.03 -0.04 -0.30 -0.55 8.46 7.60 1u1dA1 ARG 175 HA 0.18 0.23 0.87 -0.75 4.34 4.87 1u1dA1 ARG 175 HB2 0.07 0.01 -0.04 -0.04 1.90 1.90 1u1dA1 ARG 175 HB3 0.04 0.13 -0.18 -0.04 1.80 1.76 1u1dA1 ARG 175 HG2 0.01 0.03 -0.12 -0.04 1.67 1.56 1u1dA1 ARG 175 HG3 0.03 -0.10 -0.18 -0.04 1.67 1.38 1u1dA1 ARG 175 HD2 0.04 -0.01 -0.20 -0.04 3.22 3.01 1u1dA1 ARG 175 HD3 0.03 0.07 -0.09 -0.04 3.22 3.19 1u1dA1 VAL 176 H 0.17 0.29 0.09 -0.55 8.24 8.23 1u1dA1 VAL 176 HA -0.02 0.07 0.78 -0.75 4.13 4.20 1u1dA1 VAL 176 HB -0.01 -0.00 -0.01 -0.04 2.12 2.05 1u1dA1 VAL 176 HG13 0.05 0.05 -0.26 -0.04 0.97 0.78 1u1dA1 VAL 176 HG23 -0.58 -0.03 -0.23 -0.04 0.95 0.07 1u1dA1 VAL 177 H 0.09 0.09 0.05 -0.55 8.24 7.92 1u1dA1 VAL 177 HA 0.09 0.10 0.41 -0.75 4.13 3.97 1u1dA1 VAL 177 HB 0.12 0.05 0.11 -0.04 2.12 2.35 1u1dA1 VAL 177 HG13 0.30 -0.03 -0.07 -0.04 0.97 1.13 1u1dA1 VAL 177 HG23 0.09 0.01 0.05 -0.04 0.95 1.06 1u1dA1 ARG 178 H 0.07 0.16 0.17 -0.55 8.46 8.31 1u1dA1 ARG 178 HA 0.05 0.12 0.36 -0.75 4.34 4.12 1u1dA1 ARG 178 HB2 0.04 0.02 0.17 -0.04 1.90 2.09 1u1dA1 ARG 178 HB3 0.05 -0.05 0.12 -0.04 1.80 1.88 1u1dA1 ARG 178 HG2 0.01 0.05 -0.09 -0.04 1.67 1.60 1u1dA1 ARG 178 HG3 0.02 0.02 0.05 -0.04 1.67 1.72 1u1dA1 ARG 178 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.14 1u1dA1 ARG 178 HD3 0.01 0.04 -0.03 -0.04 3.22 3.19 1u1dA1 HIS 179 H 0.12 0.01 -0.24 -0.55 8.41 7.76 1u1dA1 HIS 179 HA -0.12 0.12 0.32 -0.75 4.63 4.19 1u1dA1 HIS 179 HB2 -0.10 -0.02 0.06 -0.04 3.26 3.17 1u1dA1 HIS 179 HB3 -0.21 -0.06 -0.02 -0.04 3.20 2.86 1u1dA1 HIS 179 HD2 -1.45 -0.04 -0.15 -0.04 6.97 5.28 1u1dA1 HIS 179 HE1 -0.07 0.03 -0.00 -0.04 7.75 7.66 1u1dA1 PHE 180 H 0.17 0.30 -0.32 -0.55 8.34 7.94 1u1dA1 PHE 180 HA -0.04 0.20 0.79 -0.75 4.62 4.82 1u1dA1 PHE 180 HB2 0.04 -0.05 -0.02 -0.04 3.15 3.08 1u1dA1 PHE 180 HB3 0.03 0.03 0.12 -0.04 3.06 3.21 1u1dA1 PHE 180 HD2 0.18 -0.02 -0.04 -0.04 7.28 7.36 1u1dA1 PHE 180 HE2 0.24 0.01 -0.02 -0.04 7.38 7.56 1u1dA1 PHE 180 HZ 0.20 0.02 0.01 -0.04 7.32 7.51 1u1dA1 LYS 181 H 0.07 0.36 -0.26 -0.55 8.42 8.03 1u1dA1 LYS 181 HA 0.14 -0.05 0.55 -0.75 4.32 4.21 1u1dA1 LYS 181 HB2 0.05 0.16 0.15 -0.04 1.87 2.19 1u1dA1 LYS 181 HB3 0.05 -0.00 -0.03 -0.04 1.79 1.77 1u1dA1 LYS 181 HG2 0.18 -0.08 -0.05 -0.04 1.46 1.47 1u1dA1 LYS 181 HG3 0.10 0.07 -0.10 -0.04 1.46 1.50 1u1dA1 LYS 181 HD2 0.07 0.01 -0.02 -0.04 1.69 1.71 1u1dA1 LYS 181 HD3 0.18 -0.03 0.01 -0.04 1.68 1.80 1u1dA1 LYS 181 HE2 0.11 0.02 0.03 -0.04 2.99 3.10 1u1dA1 LYS 181 HE3 0.05 -0.01 0.00 -0.04 2.99 2.99 1u1dA1 GLY 182 H 0.10 0.13 0.20 -0.55 8.43 8.32 1u1dA1 GLY 182 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 1u1dA1 GLY 182 HA3 -0.04 0.17 0.48 -0.51 4.01 4.11 1u1dA1 SER 183 H 0.00 0.44 -0.33 -0.55 8.46 8.02 1u1dA1 SER 183 HA -0.48 0.13 0.32 -0.75 4.49 3.70 1u1dA1 SER 183 HB2 -0.13 -0.04 0.01 -0.04 3.95 3.75 1u1dA1 SER 183 HB3 -0.07 0.11 0.01 -0.04 3.93 3.94 1u1dA1 MET 184 H 0.08 0.13 -0.09 -0.55 8.47 8.04 1u1dA1 MET 184 HA 0.33 0.07 0.36 -0.75 4.52 4.53 1u1dA1 MET 184 HB2 0.26 0.07 -0.01 -0.04 2.15 2.44 1u1dA1 MET 184 HB3 0.13 -0.02 0.02 -0.04 2.03 2.12 1u1dA1 MET 184 HG2 0.13 0.01 -0.16 -0.04 2.63 2.57 1u1dA1 MET 184 HG3 0.29 -0.03 -0.02 -0.04 2.56 2.75 1u1dA1 MET 184 HE3 0.08 0.01 -0.08 -0.04 2.10 2.06 1u1dA1 GLU 185 H -0.01 0.08 -0.27 -0.55 8.60 7.85 1u1dA1 GLU 185 HA 0.00 0.08 0.40 -0.75 4.29 4.02 1u1dA1 GLU 185 HB2 -0.01 -0.04 0.07 -0.04 2.09 2.07 1u1dA1 GLU 185 HB3 -0.06 0.14 0.02 -0.04 1.99 2.06 1u1dA1 GLU 185 HG2 -0.03 0.01 -0.06 -0.04 2.34 2.22 1u1dA1 GLU 185 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 1u1dA1 GLU 186 H -0.24 0.28 -0.34 -0.55 8.60 7.75 1u1dA1 GLU 186 HA -0.15 0.05 0.48 -0.75 4.29 3.91 1u1dA1 GLU 186 HB2 -0.34 0.07 0.10 -0.04 2.09 1.88 1u1dA1 GLU 186 HB3 -0.82 0.12 0.16 -0.04 1.99 1.40 1u1dA1 GLU 186 HG2 -0.62 -0.01 -0.05 -0.04 2.34 1.62 1u1dA1 GLU 186 HG3 -0.28 -0.03 -0.12 -0.04 2.34 1.87 1u1dA1 TRP 187 H -0.37 0.59 -0.02 -0.55 7.97 7.62 1u1dA1 TRP 187 HA -0.02 0.01 0.42 -0.75 4.62 4.28 1u1dA1 TRP 187 HB2 -0.10 0.11 0.07 -0.04 3.23 3.27 1u1dA1 TRP 187 HB3 -0.10 -0.11 -0.01 -0.04 3.23 2.97 1u1dA1 TRP 187 HD1 0.12 -0.05 -0.15 -0.04 7.22 7.11 1u1dA1 TRP 187 HE1 0.29 -0.00 -0.09 -0.04 10.20 10.36 1u1dA1 TRP 187 HE3 -0.00 0.01 -0.08 -0.04 7.59 7.48 1u1dA1 TRP 187 HZ2 0.10 -0.01 -0.05 -0.04 7.44 7.44 1u1dA1 TRP 187 HZ3 0.01 0.03 -0.06 -0.04 7.13 7.06 1u1dA1 TRP 187 HH2 0.02 0.01 -0.05 -0.04 7.19 7.13 1u1dA1 GLN 188 H 0.10 0.61 -0.17 -0.55 8.47 8.47 1u1dA1 GLN 188 HA 0.05 0.09 0.37 -0.75 4.36 4.12 1u1dA1 GLN 188 HB2 0.03 0.06 0.17 -0.04 2.15 2.37 1u1dA1 GLN 188 HB3 0.03 -0.03 0.01 -0.04 2.02 1.98 1u1dA1 GLN 188 HG2 0.02 0.16 0.01 -0.04 2.40 2.54 1u1dA1 GLN 188 HG3 0.05 0.06 0.01 -0.04 2.39 2.47 1u1dA1 GLN 188 HE21 0.03 -0.10 -0.04 -0.04 6.97 6.82 1u1dA1 GLN 188 HE22 0.02 0.48 0.14 -0.04 7.69 8.28 1u1dA1 ALA 189 H 0.02 0.50 -0.15 -0.55 8.40 8.22 1u1dA1 ALA 189 HA 0.02 0.02 0.46 -0.75 4.34 4.09 1u1dA1 ALA 189 HB3 -0.01 0.01 0.12 -0.04 1.41 1.50 1u1dA1 MET 190 H 0.09 0.30 -0.44 -0.55 8.47 7.88 1u1dA1 MET 190 HA 0.06 0.10 0.61 -0.75 4.52 4.54 1u1dA1 MET 190 HB2 0.23 0.03 0.13 -0.04 2.15 2.50 1u1dA1 MET 190 HB3 0.14 -0.08 0.13 -0.04 2.03 2.17 1u1dA1 MET 190 HG2 0.08 -0.02 0.00 -0.04 2.63 2.65 1u1dA1 MET 190 HG3 0.07 0.10 -0.02 -0.04 2.56 2.66 1u1dA1 MET 190 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.02 1u1dA1 GLY 191 H 0.06 0.42 -0.48 -0.55 8.43 7.89 1u1dA1 GLY 191 HA2 0.05 0.05 0.25 -0.51 4.01 3.85 1u1dA1 GLY 191 HA3 0.04 0.03 0.42 -0.51 4.01 3.99 1u1dA1 VAL 192 H 0.07 0.44 -0.19 -0.55 8.24 8.02 1u1dA1 VAL 192 HA -0.03 0.03 0.46 -0.75 4.13 3.83 1u1dA1 VAL 192 HB 0.05 0.01 -0.12 -0.04 2.12 2.02 1u1dA1 VAL 192 HG13 -0.25 -0.05 -0.21 -0.04 0.97 0.42 1u1dA1 VAL 192 HG23 0.00 0.00 -0.09 -0.04 0.95 0.83 1u1dA1 MET 193 H -0.06 0.64 0.32 -0.55 8.47 8.82 1u1dA1 MET 193 HA -0.08 0.10 0.35 -0.75 4.52 4.13 1u1dA1 MET 193 HB2 -0.06 -0.02 -0.01 -0.04 2.15 2.02 1u1dA1 MET 193 HB3 -0.08 -0.07 -0.05 -0.04 2.03 1.78 1u1dA1 MET 193 HG2 -0.00 0.06 -0.07 -0.04 2.63 2.59 1u1dA1 MET 193 HG3 -0.01 0.05 0.02 -0.04 2.56 2.59 1u1dA1 MET 193 HE3 0.01 0.02 -0.36 -0.04 2.10 1.72 1u1dA1 ASN 194 H -0.15 0.17 0.10 -0.55 8.53 8.09 1u1dA1 ASN 194 HA -0.15 0.16 0.89 -0.75 4.76 4.90 1u1dA1 ASN 194 HB2 -0.04 0.05 -0.21 -0.04 2.88 2.64 1u1dA1 ASN 194 HB3 -0.07 0.05 -0.53 -0.04 2.79 2.20 1u1dA1 ASN 194 HD21 -0.02 -0.04 -0.33 -0.04 7.03 6.60 1u1dA1 ASN 194 HD22 -0.01 0.05 -0.36 -0.04 7.74 7.37 1u1dA1 TYR 195 H 0.02 0.64 0.33 -0.55 8.29 8.72 1u1dA1 TYR 195 HA -0.09 0.36 1.09 -0.75 4.56 5.17 1u1dA1 TYR 195 HB2 -0.11 0.02 0.25 -0.04 3.06 3.18 1u1dA1 TYR 195 HB3 -0.13 -0.01 0.06 -0.04 2.98 2.86 1u1dA1 TYR 195 HD2 -0.09 0.05 0.03 -0.04 7.15 7.10 1u1dA1 TYR 195 HE2 0.06 0.03 -0.03 -0.04 6.85 6.87 1u1dA1 GLU 196 H 0.05 0.51 0.32 -0.55 8.60 8.93 1u1dA1 GLU 196 HA 0.04 0.16 0.26 -0.75 4.29 3.99 1u1dA1 GLU 196 HB2 0.02 -0.18 0.28 -0.04 2.09 2.17 1u1dA1 GLU 196 HB3 0.02 0.26 0.25 -0.04 1.99 2.48 1u1dA1 GLU 196 HG2 0.00 0.12 -0.14 -0.04 2.34 2.27 1u1dA1 GLU 196 HG3 -0.00 0.05 -0.21 -0.04 2.34 2.13 1u1dA1 MET 197 H 0.02 0.13 0.19 -0.55 8.47 8.26 1u1dA1 MET 197 HA 0.01 0.31 1.08 -0.75 4.52 5.16 1u1dA1 MET 197 HB2 0.03 -0.04 0.05 -0.04 2.15 2.15 1u1dA1 MET 197 HB3 0.02 -0.02 0.14 -0.04 2.03 2.13 1u1dA1 MET 197 HG2 -0.01 0.30 -0.22 -0.04 2.63 2.66 1u1dA1 MET 197 HG3 0.03 -0.10 -0.40 -0.04 2.56 2.05 1u1dA1 MET 197 HE3 0.03 -0.03 -0.34 -0.04 2.10 1.72 1u1dA1 GLU 198 H 0.01 -0.02 0.08 -0.55 8.60 8.12 1u1dA1 GLU 198 HA 0.00 0.19 0.92 -0.75 4.29 4.64 1u1dA1 GLU 198 HB2 0.01 0.02 -0.03 -0.04 2.09 2.05 1u1dA1 GLU 198 HB3 -0.00 0.10 -0.06 -0.04 1.99 1.99 1u1dA1 GLU 198 HG2 0.01 0.28 -0.07 -0.04 2.34 2.52 1u1dA1 GLU 198 HG3 0.01 -0.02 -0.22 -0.04 2.34 2.07 1u1dA1 SER 199 H -0.00 -0.01 -0.00 -0.55 8.46 7.90 1u1dA1 SER 199 HA -0.01 0.16 0.13 -0.75 4.49 4.01 1u1dA1 SER 199 HB2 -0.01 0.14 -0.12 -0.04 3.95 3.92 1u1dA1 SER 199 HB3 -0.01 0.02 -0.04 -0.04 3.93 3.86 1u1dA1 ALA 200 H -0.01 0.03 -0.25 -0.55 8.40 7.62 1u1dA1 ALA 200 HA -0.00 0.17 0.32 -0.75 4.34 4.08 1u1dA1 ALA 200 HB3 0.01 0.03 -0.05 -0.04 1.41 1.35 1u1dA1 THR 201 H -0.01 0.04 -0.35 -0.55 8.28 7.41 1u1dA1 THR 201 HA -0.00 0.05 0.35 -0.75 4.39 4.03 1u1dA1 THR 201 HB -0.02 0.13 0.08 -0.04 4.32 4.46 1u1dA1 THR 201 HG23 -0.02 0.09 -0.20 -0.04 1.22 1.05 1u1dA1 LEU 202 H -0.05 0.42 -0.13 -0.55 8.37 8.06 1u1dA1 LEU 202 HA -0.19 0.08 0.22 -0.75 4.35 3.71 1u1dA1 LEU 202 HB2 -0.07 -0.01 -0.05 -0.04 1.64 1.47 1u1dA1 LEU 202 HB3 -0.04 -0.06 -0.00 -0.04 1.64 1.49 1u1dA1 LEU 202 HG -0.07 0.05 -0.46 -0.04 1.64 1.12 1u1dA1 LEU 202 HD13 -0.15 0.01 -0.12 -0.04 0.93 0.63 1u1dA1 LEU 202 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 1u1dA1 LEU 203 H -0.04 0.67 -0.16 -0.55 8.37 8.29 1u1dA1 LEU 203 HA -0.02 0.05 0.23 -0.75 4.35 3.86 1u1dA1 LEU 203 HB2 0.01 -0.02 -0.15 -0.04 1.64 1.44 1u1dA1 LEU 203 HB3 0.02 0.12 -0.57 -0.04 1.64 1.17 1u1dA1 LEU 203 HG -0.01 0.01 -0.10 -0.04 1.64 1.51 1u1dA1 LEU 203 HD13 0.00 -0.03 -0.30 -0.04 0.93 0.56 1u1dA1 LEU 203 HD23 0.01 -0.01 -0.29 -0.04 0.89 0.56 1u1dA1 THR 204 H -0.02 0.38 -0.24 -0.55 8.28 7.86 1u1dA1 THR 204 HA 0.14 0.11 0.43 -0.75 4.39 4.32 1u1dA1 THR 204 HB 0.00 -0.04 0.13 -0.04 4.32 4.36 1u1dA1 THR 204 HG23 0.08 0.02 -0.17 -0.04 1.22 1.12 1u1dA1 MET 205 H -0.25 0.52 -0.12 -0.55 8.47 8.07 1u1dA1 MET 205 HA -0.48 0.08 0.29 -0.75 4.52 3.65 1u1dA1 MET 205 HB2 -1.77 0.00 0.01 -0.04 2.15 0.34 1u1dA1 MET 205 HB3 -1.15 -0.04 0.03 -0.04 2.03 0.83 1u1dA1 MET 205 HG2 -0.40 0.13 0.02 -0.04 2.63 2.34 1u1dA1 MET 205 HG3 -0.48 0.04 -0.32 -0.04 2.56 1.75 1u1dA1 MET 205 HE3 -0.35 0.05 -0.07 -0.04 2.10 1.70 1u1dA1 CYS 206 H -0.17 0.35 -0.37 -0.55 8.50 7.76 1u1dA1 CYS 206 HA -0.12 0.08 0.57 -0.75 4.58 4.36 1u1dA1 CYS 206 HB2 -0.06 0.03 0.04 -0.04 2.97 2.94 1u1dA1 CYS 206 HB3 0.00 0.15 -0.27 -0.04 2.97 2.80 1u1dA1 ALA 207 H 0.02 0.55 0.02 -0.55 8.40 8.44 1u1dA1 ALA 207 HA 0.09 0.03 0.49 -0.75 4.34 4.20 1u1dA1 ALA 207 HB3 0.22 0.03 0.20 -0.04 1.41 1.82 1u1dA1 SER 208 H -0.06 0.38 -0.38 -0.55 8.46 7.85 1u1dA1 SER 208 HA -0.07 0.11 0.78 -0.75 4.49 4.56 1u1dA1 SER 208 HB2 -0.38 -0.02 0.14 -0.04 3.95 3.65 1u1dA1 SER 208 HB3 -0.90 -0.06 0.00 -0.04 3.93 2.93 1u1dA1 GLN 209 H -0.02 0.28 -0.40 -0.55 8.47 7.79 1u1dA1 GLN 209 HA 0.01 0.15 0.84 -0.75 4.36 4.61 1u1dA1 GLN 209 HB2 -0.05 0.16 0.13 -0.04 2.15 2.35 1u1dA1 GLN 209 HB3 0.01 -0.06 0.18 -0.04 2.02 2.10 1u1dA1 GLN 209 HG2 0.04 0.01 -0.00 -0.04 2.40 2.40 1u1dA1 GLN 209 HG3 -0.01 -0.03 -0.32 -0.04 2.39 1.99 1u1dA1 GLN 209 HE21 -0.10 -0.15 -0.05 -0.04 6.97 6.63 1u1dA1 GLN 209 HE22 -0.22 0.56 0.04 -0.04 7.69 8.03 1u1dA1 GLY 210 H 0.03 0.15 -0.05 -0.55 8.43 8.02 1u1dA1 GLY 210 HA2 0.05 -0.03 0.30 -0.51 4.01 3.82 1u1dA1 GLY 210 HA3 0.04 0.04 0.42 -0.51 4.01 3.99 1u1dA1 LEU 211 H 0.03 0.50 0.01 -0.55 8.37 8.37 1u1dA1 LEU 211 HA 0.09 0.23 0.98 -0.75 4.35 4.90 1u1dA1 LEU 211 HB2 0.03 -0.15 0.04 -0.04 1.64 1.51 1u1dA1 LEU 211 HB3 0.26 0.06 -0.02 -0.04 1.64 1.90 1u1dA1 LEU 211 HG 0.05 0.09 -0.27 -0.04 1.64 1.48 1u1dA1 LEU 211 HD13 -0.03 -0.02 -0.10 -0.04 0.93 0.75 1u1dA1 LEU 211 HD23 0.19 0.02 0.04 -0.04 0.89 1.10 1u1dA1 ARG 212 H 0.11 0.62 0.34 -0.55 8.46 8.98 1u1dA1 ARG 212 HA 0.07 0.03 0.75 -0.75 4.34 4.44 1u1dA1 ARG 212 HB2 0.05 0.06 0.23 -0.04 1.90 2.20 1u1dA1 ARG 212 HB3 0.05 -0.14 0.05 -0.04 1.80 1.72 1u1dA1 ARG 212 HG2 0.06 -0.04 -0.02 -0.04 1.67 1.62 1u1dA1 ARG 212 HG3 0.05 0.15 0.04 -0.04 1.67 1.86 1u1dA1 ARG 212 HD2 0.04 -0.17 0.00 -0.04 3.22 3.04 1u1dA1 ARG 212 HD3 0.04 0.04 0.00 -0.04 3.22 3.26 1u1dA1 ALA 213 H 0.06 0.11 0.30 -0.55 8.40 8.33 1u1dA1 ALA 213 HA 0.12 0.42 1.05 -0.75 4.34 5.18 1u1dA1 ALA 213 HB3 0.03 0.01 -0.09 -0.04 1.41 1.32 1u1dA1 GLY 214 H 0.06 0.68 0.43 -0.55 8.43 9.05 1u1dA1 GLY 214 HA2 0.02 0.14 0.81 -0.51 4.01 4.47 1u1dA1 GLY 214 HA3 0.02 0.05 0.25 -0.51 4.01 3.82 1u1dA1 MET 215 H 0.01 0.29 0.14 -0.55 8.47 8.36 1u1dA1 MET 215 HA 0.02 0.21 1.01 -0.75 4.52 5.00 1u1dA1 MET 215 HB2 0.01 0.01 -0.20 -0.04 2.15 1.92 1u1dA1 MET 215 HB3 0.01 0.07 0.06 -0.04 2.03 2.13 1u1dA1 MET 215 HG2 -0.00 -0.11 -0.15 -0.04 2.63 2.33 1u1dA1 MET 215 HG3 0.00 0.02 -0.34 -0.04 2.56 2.20 1u1dA1 MET 215 HE3 0.01 -0.03 -0.30 -0.04 2.10 1.73 1u1dA1 VAL 216 H 0.01 0.73 0.33 -0.55 8.24 8.76 1u1dA1 VAL 216 HA 0.01 0.33 0.96 -0.75 4.13 4.67 1u1dA1 VAL 216 HB 0.01 -0.03 -0.16 -0.04 2.12 1.89 1u1dA1 VAL 216 HG13 0.01 0.03 -0.06 -0.04 0.97 0.90 1u1dA1 VAL 216 HG23 0.01 0.00 -0.09 -0.04 0.95 0.83 1u1dA1 ALA 217 H 0.02 0.57 0.29 -0.55 8.40 8.73 1u1dA1 ALA 217 HA 0.02 0.17 0.79 -0.75 4.34 4.56 1u1dA1 ALA 217 HB3 0.01 -0.02 -0.33 -0.04 1.41 1.02 1u1dA1 GLY 218 H 0.02 0.48 0.28 -0.55 8.43 8.66 1u1dA1 GLY 218 HA2 0.02 0.30 0.92 -0.51 4.01 4.74 1u1dA1 GLY 218 HA3 0.02 0.06 0.28 -0.51 4.01 3.87 1u1dA1 VAL 219 H 0.00 0.80 0.22 -0.55 8.24 8.71 1u1dA1 VAL 219 HA 0.00 0.11 0.62 -0.75 4.13 4.11 1u1dA1 VAL 219 HB -0.01 -0.05 0.27 -0.04 2.12 2.28 1u1dA1 VAL 219 HG13 -0.02 -0.02 -0.26 -0.04 0.97 0.62 1u1dA1 VAL 219 HG23 -0.01 0.04 -0.16 -0.04 0.95 0.79 1u1dA1 ILE 220 H 0.01 0.44 0.44 -0.55 8.25 8.58 1u1dA1 ILE 220 HA 0.00 0.16 0.92 -0.75 4.18 4.51 1u1dA1 ILE 220 HB 0.01 -0.03 0.13 -0.04 1.89 1.97 1u1dA1 ILE 220 HG12 0.02 -0.02 0.21 -0.04 1.49 1.66 1u1dA1 ILE 220 HG13 0.03 0.07 -0.00 -0.04 1.21 1.26 1u1dA1 ILE 220 HG23 0.01 0.02 -0.07 -0.04 0.93 0.85 1u1dA1 ILE 220 HD13 0.03 -0.01 0.00 -0.04 0.88 0.86 1u1dA1 VAL 221 H 0.00 0.24 0.26 -0.55 8.24 8.20 1u1dA1 VAL 221 HA 0.00 0.08 0.51 -0.75 4.13 3.97 1u1dA1 VAL 221 HB 0.02 -0.08 -0.19 -0.04 2.12 1.83 1u1dA1 VAL 221 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.77 1u1dA1 VAL 221 HG23 0.02 0.11 -0.21 -0.04 0.95 0.83 1u1dA1 ASN 222 H -0.00 0.19 0.10 -0.55 8.53 8.27 1u1dA1 ASN 222 HA -0.02 0.22 0.98 -0.75 4.76 5.18 1u1dA1 ASN 222 HB2 -0.03 0.02 -0.01 -0.04 2.88 2.82 1u1dA1 ASN 222 HB3 -0.02 -0.07 0.13 -0.04 2.79 2.79 1u1dA1 ASN 222 HD21 -0.10 0.45 0.01 -0.04 7.03 7.34 1u1dA1 ASN 222 HD22 -0.08 0.46 0.11 -0.04 7.74 8.19 1u1dA1 ARG 223 H 0.00 0.88 0.23 -0.55 8.46 9.02 1u1dA1 ARG 223 HA 0.02 0.17 0.30 -0.75 4.34 4.08 1u1dA1 ARG 223 HB2 0.04 0.05 0.11 -0.04 1.90 2.06 1u1dA1 ARG 223 HB3 0.05 -0.01 0.07 -0.04 1.80 1.88 1u1dA1 ARG 223 HG2 0.02 -0.05 -0.06 -0.04 1.67 1.54 1u1dA1 ARG 223 HG3 0.10 0.00 -0.05 -0.04 1.67 1.69 1u1dA1 ARG 223 HD2 -0.01 0.04 0.01 -0.04 3.22 3.22 1u1dA1 ARG 223 HD3 -0.07 -0.04 0.00 -0.04 3.22 3.07 1u1dA1 THR 224 H -0.00 0.07 -0.44 -0.55 8.28 7.37 1u1dA1 THR 224 HA 0.02 0.17 0.68 -0.75 4.39 4.50 1u1dA1 THR 224 HB 0.01 0.01 0.09 -0.04 4.32 4.39 1u1dA1 THR 224 HG23 0.00 -0.02 -0.17 -0.04 1.22 0.99 1u1dA1 GLN 225 H 0.01 0.32 -0.21 -0.55 8.47 8.03 1u1dA1 GLN 225 HA 0.01 0.20 0.86 -0.75 4.36 4.68 1u1dA1 GLN 225 HB2 0.00 -0.03 0.03 -0.04 2.15 2.11 1u1dA1 GLN 225 HB3 0.00 0.06 -0.11 -0.04 2.02 1.93 1u1dA1 GLN 225 HG2 -0.00 0.10 0.13 -0.04 2.40 2.59 1u1dA1 GLN 225 HG3 -0.00 -0.05 0.00 -0.04 2.39 2.30 1u1dA1 GLN 225 HE21 -0.01 0.12 -0.05 -0.04 6.97 6.99 1u1dA1 GLN 225 HE22 -0.01 -0.03 -0.17 -0.04 7.69 7.44 1u1dA1 GLN 226 H 0.01 0.54 0.27 -0.55 8.47 8.74 1u1dA1 GLN 226 HA 0.02 0.14 0.64 -0.75 4.36 4.40 1u1dA1 GLN 226 HB2 0.01 -0.04 0.14 -0.04 2.15 2.21 1u1dA1 GLN 226 HB3 0.01 0.05 -0.24 -0.04 2.02 1.80 1u1dA1 GLN 226 HG2 0.01 0.01 -0.48 -0.04 2.40 1.90 1u1dA1 GLN 226 HG3 0.01 0.09 -0.10 -0.04 2.39 2.35 1u1dA1 GLN 226 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.90 1u1dA1 GLN 226 HE22 0.01 0.06 -0.06 -0.04 7.69 7.66 1u1dA1 GLU 227 H 0.03 0.04 0.15 -0.55 8.60 8.28 1u1dA1 GLU 227 HA 0.03 0.21 0.93 -0.75 4.29 4.70 1u1dA1 GLU 227 HB2 0.04 0.06 -0.02 -0.04 2.09 2.12 1u1dA1 GLU 227 HB3 0.04 -0.03 0.10 -0.04 1.99 2.06 1u1dA1 GLU 227 HG2 0.07 -0.01 -0.03 -0.04 2.34 2.32 1u1dA1 GLU 227 HG3 0.07 0.02 -0.35 -0.04 2.34 2.03 1u1dA1 ILE 228 H 0.03 0.02 0.15 -0.55 8.25 7.90 1u1dA1 ILE 228 HA 0.04 0.18 0.72 -0.75 4.18 4.37 1u1dA1 ILE 228 HB 0.02 -0.04 0.14 -0.04 1.89 1.98 1u1dA1 ILE 228 HG12 0.04 0.05 0.01 -0.04 1.49 1.55 1u1dA1 ILE 228 HG13 0.04 -0.13 0.04 -0.04 1.21 1.12 1u1dA1 ILE 228 HG23 0.02 0.03 -0.06 -0.04 0.93 0.89 1u1dA1 ILE 228 HD13 0.03 0.01 0.03 -0.04 0.88 0.91 1u1dA1 PRO 229 HA 0.01 0.07 0.60 -0.51 4.44 4.62 1u1dA1 PRO 229 HB2 0.02 -0.02 -0.06 -0.04 2.28 2.18 1u1dA1 PRO 229 HB3 0.02 0.31 0.10 -0.04 2.02 2.41 1u1dA1 PRO 229 HG2 0.03 -0.03 0.04 -0.04 2.03 2.03 1u1dA1 PRO 229 HG3 0.04 0.08 -0.00 -0.04 2.03 2.11 1u1dA1 PRO 229 HD2 0.03 0.04 0.21 -0.04 3.68 3.91 1u1dA1 PRO 229 HD3 0.05 0.29 0.40 -0.04 3.65 4.34 1u1dA1 ASN 230 H 0.01 0.14 0.19 -0.55 8.53 8.32 1u1dA1 ASN 230 HA 0.01 0.13 0.64 -0.75 4.76 4.79 1u1dA1 ASN 230 HB2 0.01 0.13 0.16 -0.04 2.88 3.13 1u1dA1 ASN 230 HB3 0.00 -0.07 0.15 -0.04 2.79 2.84 1u1dA1 ASN 230 HD21 0.00 0.04 0.07 -0.04 7.03 7.10 1u1dA1 ASN 230 HD22 0.00 0.09 0.07 -0.04 7.74 7.87 1u1dA1 ALA 231 H 0.00 0.19 0.20 -0.55 8.40 8.24 1u1dA1 ALA 231 HA 0.00 0.13 0.36 -0.75 4.34 4.08 1u1dA1 ALA 231 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 1u1dA1 GLU 232 H 0.00 0.08 -0.04 -0.55 8.60 8.10 1u1dA1 GLU 232 HA -0.00 0.15 0.49 -0.75 4.29 4.17 1u1dA1 GLU 232 HB2 0.00 0.03 0.11 -0.04 2.09 2.18 1u1dA1 GLU 232 HB3 0.00 -0.02 0.08 -0.04 1.99 2.01 1u1dA1 GLU 232 HG2 0.00 -0.01 -0.03 -0.04 2.34 2.26 1u1dA1 GLU 232 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 1u1dA1 THR 233 H 0.00 0.06 -0.15 -0.55 8.28 7.65 1u1dA1 THR 233 HA -0.00 0.11 0.45 -0.75 4.39 4.19 1u1dA1 THR 233 HB -0.01 0.07 0.04 -0.04 4.32 4.39 1u1dA1 THR 233 HG23 -0.00 0.00 0.04 -0.04 1.22 1.21 1u1dA1 MET 234 H 0.00 0.33 -0.35 -0.55 8.47 7.90 1u1dA1 MET 234 HA 0.00 0.03 0.46 -0.75 4.52 4.26 1u1dA1 MET 234 HB2 0.00 0.15 0.15 -0.04 2.15 2.40 1u1dA1 MET 234 HB3 -0.00 -0.02 -0.06 -0.04 2.03 1.91 1u1dA1 MET 234 HG2 0.01 -0.08 0.06 -0.04 2.63 2.58 1u1dA1 MET 234 HG3 0.01 0.10 -0.04 -0.04 2.56 2.59 1u1dA1 MET 234 HE3 0.00 0.02 -0.19 -0.04 2.10 1.89 1u1dA1 LYS 235 H 0.00 0.35 -0.21 -0.55 8.42 8.01 1u1dA1 LYS 235 HA -0.00 0.02 0.45 -0.75 4.32 4.04 1u1dA1 GLN 236 H 0.01 0.35 -0.13 -0.55 8.47 8.14 1u1dA1 GLN 236 HA 0.03 0.08 0.49 -0.75 4.36 4.20 1u1dA1 GLN 236 HB2 0.01 0.04 0.13 -0.04 2.15 2.29 1u1dA1 GLN 236 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 1u1dA1 GLN 236 HG2 0.06 0.01 -0.01 -0.04 2.40 2.41 1u1dA1 GLN 236 HG3 0.03 0.00 0.04 -0.04 2.39 2.43 1u1dA1 GLN 236 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1u1dA1 GLN 236 HE22 -0.02 0.03 -0.05 -0.04 7.69 7.61 1u1dA1 THR 237 H 0.01 0.52 -0.13 -0.55 8.28 8.13 1u1dA1 THR 237 HA 0.01 0.11 0.50 -0.75 4.39 4.26 1u1dA1 THR 237 HB 0.00 0.03 0.09 -0.04 4.32 4.41 1u1dA1 THR 237 HG23 -0.01 0.04 -0.18 -0.04 1.22 1.03 1u1dA1 GLU 238 H 0.01 0.55 -0.13 -0.55 8.60 8.48 1u1dA1 GLU 238 HA 0.02 -0.02 0.43 -0.75 4.29 3.96 1u1dA1 GLU 238 HB2 0.00 0.14 0.15 -0.04 2.09 2.34 1u1dA1 GLU 238 HB3 -0.00 0.11 0.10 -0.04 1.99 2.15 1u1dA1 GLU 238 HG2 -0.01 -0.01 -0.07 -0.04 2.34 2.21 1u1dA1 GLU 238 HG3 -0.00 -0.07 -0.00 -0.04 2.34 2.22 1u1dA1 SER 239 H 0.02 0.53 -0.22 -0.55 8.46 8.24 1u1dA1 SER 239 HA -0.01 0.01 0.42 -0.75 4.49 4.15 1u1dA1 SER 239 HB2 0.03 0.10 0.19 -0.04 3.95 4.23 1u1dA1 SER 239 HB3 -0.00 -0.00 -0.00 -0.04 3.93 3.88 1u1dA1 HIS 240 H 0.13 0.47 -0.22 -0.55 8.41 8.24 1u1dA1 HIS 240 HA -0.01 0.06 0.46 -0.75 4.63 4.39 1u1dA1 HIS 240 HB2 -0.01 0.18 0.22 -0.04 3.26 3.61 1u1dA1 HIS 240 HB3 -0.01 0.03 0.09 -0.04 3.20 3.26 1u1dA1 HIS 240 HD2 -0.01 -0.09 -0.11 -0.04 6.97 6.71 1u1dA1 HIS 240 HE1 -0.01 0.01 0.06 -0.04 7.75 7.77 1u1dA1 ALA 241 H 0.09 0.52 -0.14 -0.55 8.40 8.32 1u1dA1 ALA 241 HA 0.05 0.04 0.40 -0.75 4.34 4.08 1u1dA1 ALA 241 HB3 0.03 -0.00 -0.00 -0.04 1.41 1.40 1u1dA1 VAL 242 H 0.00 0.51 -0.22 -0.55 8.24 7.99 1u1dA1 VAL 242 HA -0.01 -0.04 0.39 -0.75 4.13 3.71 1u1dA1 VAL 242 HB -0.02 0.13 0.12 -0.04 2.12 2.31 1u1dA1 VAL 242 HG13 -0.04 0.00 -0.20 -0.04 0.97 0.69 1u1dA1 VAL 242 HG23 -0.02 -0.00 -0.04 -0.04 0.95 0.84 1u1dA1 LYS 243 H -0.05 0.47 -0.25 -0.55 8.42 8.04 1u1dA1 LYS 243 HA -0.05 0.05 0.44 -0.75 4.32 4.00 1u1dA1 ILE 244 H -0.04 0.32 -0.35 -0.55 8.25 7.62 1u1dA1 ILE 244 HA -0.04 0.09 0.36 -0.75 4.18 3.84 1u1dA1 ILE 244 HB 0.00 0.09 0.08 -0.04 1.89 2.01 1u1dA1 ILE 244 HG12 -0.01 -0.03 -0.22 -0.04 1.49 1.19 1u1dA1 ILE 244 HG13 -0.06 0.03 -0.10 -0.04 1.21 1.03 1u1dA1 ILE 244 HG23 -0.00 -0.04 -0.24 -0.04 0.93 0.60 1u1dA1 ILE 244 HD13 0.08 0.02 -0.13 -0.04 0.88 0.81 1u1dA1 VAL 245 H -0.01 0.49 -0.15 -0.55 8.24 8.01 1u1dA1 VAL 245 HA -0.01 -0.00 0.28 -0.75 4.13 3.65 1u1dA1 VAL 245 HB -0.00 0.07 0.01 -0.04 2.12 2.16 1u1dA1 VAL 245 HG13 -0.01 0.05 -0.13 -0.04 0.97 0.84 1u1dA1 VAL 245 HG23 0.00 -0.03 -0.21 -0.04 0.95 0.68 1u1dA1 VAL 246 H -0.02 0.41 -0.37 -0.55 8.24 7.71 1u1dA1 VAL 246 HA -0.02 0.05 0.49 -0.75 4.13 3.90 1u1dA1 VAL 246 HB -0.03 0.12 0.09 -0.04 2.12 2.26 1u1dA1 VAL 246 HG13 -0.02 0.00 -0.20 -0.04 0.97 0.72 1u1dA1 VAL 246 HG23 -0.02 0.03 -0.04 -0.04 0.95 0.88 1u1dA1 GLU 247 H -0.03 0.50 -0.12 -0.55 8.60 8.40 1u1dA1 GLU 247 HA -0.02 0.02 0.41 -0.75 4.29 3.94 1u1dA1 GLU 247 HB2 -0.03 0.16 0.16 -0.04 2.09 2.34 1u1dA1 GLU 247 HB3 -0.03 0.05 0.10 -0.04 1.99 2.07 1u1dA1 GLU 247 HG2 -0.03 0.03 0.02 -0.04 2.34 2.31 1u1dA1 GLU 247 HG3 -0.02 -0.05 -0.04 -0.04 2.34 2.19 1u1dA1 ALA 248 H -0.02 0.52 -0.30 -0.55 8.40 8.05 1u1dA1 ALA 248 HA -0.03 0.10 0.44 -0.75 4.34 4.10 1u1dA1 ALA 248 HB3 -0.02 -0.00 -0.14 -0.04 1.41 1.21 1u1dA1 ALA 249 H -0.02 0.42 -0.32 -0.55 8.40 7.93 1u1dA1 ALA 249 HA -0.02 -0.02 0.32 -0.75 4.34 3.87 1u1dA1 ALA 249 HB3 -0.02 0.05 0.03 -0.04 1.41 1.43 1u1dA1 ARG 250 H -0.02 0.42 -0.37 -0.55 8.46 7.94 1u1dA1 ARG 250 HA -0.01 0.03 0.37 -0.75 4.34 3.97 1u1dA1 ARG 250 HB2 -0.02 0.09 0.13 -0.04 1.90 2.06 1u1dA1 ARG 250 HB3 -0.02 0.02 -0.07 -0.04 1.80 1.70 1u1dA1 ARG 250 HG2 -0.01 -0.03 -0.01 -0.04 1.67 1.57 1u1dA1 ARG 250 HG3 -0.01 -0.04 -0.03 -0.04 1.67 1.55 1u1dA1 ARG 250 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.11 1u1dA1 ARG 250 HD3 -0.02 0.03 -0.01 -0.04 3.22 3.18 1u1dA1 ARG 251 H -0.02 0.33 -0.36 -0.55 8.46 7.86 1u1dA1 ARG 251 HA -0.02 0.05 0.46 -0.75 4.34 4.08 1u1dA1 ARG 251 HB2 -0.03 0.13 0.15 -0.04 1.90 2.12 1u1dA1 ARG 251 HB3 -0.03 -0.07 0.03 -0.04 1.80 1.68 1u1dA1 ARG 251 HG2 -0.02 -0.06 0.03 -0.04 1.67 1.58 1u1dA1 ARG 251 HG3 -0.02 -0.00 -0.02 -0.04 1.67 1.58 1u1dA1 ARG 251 HD2 -0.03 0.07 0.03 -0.04 3.22 3.25 1u1dA1 ARG 251 HD3 -0.03 -0.08 -0.03 -0.04 3.22 3.04 1u1dA1 LEU 252 H -0.02 0.31 -0.59 -0.55 8.37 7.52 1u1dA1 LEU 252 HA -0.02 0.13 0.72 -0.75 4.35 4.43 1u1dA1 LEU 252 HB2 -0.02 0.08 -0.01 -0.04 1.64 1.64 1u1dA1 LEU 252 HB3 -0.02 -0.06 0.04 -0.04 1.64 1.56 1u1dA1 LEU 252 HG -0.03 0.03 -0.26 -0.04 1.64 1.33 1u1dA1 LEU 252 HD13 -0.02 -0.02 -0.21 -0.04 0.93 0.65 1u1dA1 LEU 252 HD23 -0.02 -0.02 -0.22 -0.04 0.89 0.59 1u1dA1 LEU 253 H -0.02 0.26 -0.37 -0.55 8.37 7.70 1u1dA1 LEU 253 HA -0.02 0.08 0.32 -0.75 4.35 3.97 1u1dA1 LEU 253 HB2 -0.01 0.12 0.07 -0.04 1.64 1.78 1u1dA1 LEU 253 HB3 -0.01 -0.02 0.05 -0.04 1.64 1.61 1u1dA1 LEU 253 HG -0.02 0.29 -0.03 -0.04 1.64 1.84 1u1dA1 LEU 253 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.81 1u1dA1 LEU 253 HD23 -0.02 -0.03 -0.07 -0.04 0.89 0.73