============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 5 1.000 -0.923 -52.247 -50.938 -99.200 -91.000 TYR 11 0.840 14.421 -47.067 -37.812 -99.200 -91.000 TRP 12 1.040 18.749 -43.827 -43.097 -99.200 -91.000 TRP6 12 1.020 20.682 -44.364 -44.327 -99.200 -91.000 PHE 21 1.000 22.928 -42.482 -17.314 -99.200 -91.000 TRP 41 1.040 10.117 -13.131 8.827 -99.200 -91.000 TRP6 41 1.020 10.438 -11.384 7.278 -99.200 -91.000 TYR 61 0.840 -9.661 3.987 -8.428 -99.200 -91.000 PHE 68 1.000 -2.102 -10.592 4.659 -99.200 -91.000 TYR 75 0.840 -5.889 3.425 -10.780 -99.200 -91.000 PHE 77 1.000 -3.856 6.338 -14.980 -99.200 -91.000 TYR 96 0.840 5.058 -23.868 3.497 -99.200 -91.000 PHE 104 1.000 0.257 -12.828 -6.741 -99.200 -91.000 HIS 111 0.900 -7.966 -4.403 -20.724 -99.200 -91.000 TRP 130 1.040 4.710 -21.041 -14.318 -99.200 -91.000 TRP6 130 1.020 5.777 -20.789 -12.225 -99.200 -91.000 TYR 144 0.840 -15.854 -17.141 -8.290 -99.200 -91.000 PHE 145 1.000 -5.436 -18.198 -6.342 -99.200 -91.000 TYR 158 0.840 -5.795 -10.864 6.854 -99.200 -91.000 PHE 170 1.000 6.129 -7.973 9.168 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yduA4 SER 1 HA 0.01 -0.08 0.23 -0.75 4.49 3.90 1yduA4 SER 1 HB2 0.01 -0.01 0.05 -0.04 3.95 3.96 1yduA4 SER 1 HB3 0.01 -0.02 0.09 -0.04 3.93 3.97 1yduA4 ASP 2 H 0.01 0.22 0.15 -0.55 8.40 8.23 1yduA4 ASP 2 HA 0.01 0.13 0.70 -0.75 4.63 4.72 1yduA4 ASP 2 HB2 -0.02 -0.06 0.03 -0.04 2.71 2.62 1yduA4 ASP 2 HB3 -0.01 0.12 -0.20 -0.04 2.70 2.58 1yduA4 GLN 3 H 0.01 0.27 0.10 -0.55 8.47 8.30 1yduA4 GLN 3 HA -0.06 0.07 0.43 -0.75 4.36 4.04 1yduA4 GLN 3 HB2 0.33 0.00 -0.01 -0.04 2.15 2.43 1yduA4 GLN 3 HB3 0.13 0.15 0.03 -0.04 2.02 2.29 1yduA4 GLN 3 HG2 0.09 -0.02 -0.15 -0.04 2.40 2.28 1yduA4 GLN 3 HG3 0.18 -0.05 -0.00 -0.04 2.39 2.48 1yduA4 GLN 3 HE21 0.06 0.00 -0.07 -0.04 6.97 6.92 1yduA4 GLN 3 HE22 0.05 0.01 -0.05 -0.04 7.69 7.65 1yduA4 ILE 4 H -0.35 0.22 0.06 -0.55 8.25 7.63 1yduA4 ILE 4 HA -0.10 0.15 1.18 -0.75 4.18 4.65 1yduA4 ILE 4 HB -0.13 0.07 0.09 -0.04 1.89 1.88 1yduA4 ILE 4 HG12 -0.21 -0.04 0.12 -0.04 1.49 1.31 1yduA4 ILE 4 HG13 -0.28 0.04 0.21 -0.04 1.21 1.14 1yduA4 ILE 4 HG23 -0.08 0.00 -0.07 -0.04 0.93 0.74 1yduA4 ILE 4 HD13 -0.10 0.01 0.03 -0.04 0.88 0.78 1yduA4 PHE 5 H 0.06 0.24 0.08 -0.55 8.34 8.16 1yduA4 PHE 5 HA -0.00 0.23 0.69 -0.75 4.62 4.78 1yduA4 PHE 5 HB2 -0.00 -0.00 -0.02 -0.04 3.15 3.09 1yduA4 PHE 5 HB3 -0.00 0.01 0.15 -0.04 3.06 3.17 1yduA4 PHE 5 HD2 -0.00 0.01 -0.10 -0.04 7.28 7.15 1yduA4 PHE 5 HE2 -0.00 0.00 -0.04 -0.04 7.38 7.30 1yduA4 PHE 5 HZ -0.00 0.00 -0.02 -0.04 7.32 7.26 1yduA4 ASN 6 H 0.02 0.04 0.07 -0.55 8.53 8.11 1yduA4 ASN 6 HA 0.06 0.13 0.76 -0.75 4.76 4.96 1yduA4 ASN 6 HB2 0.02 0.00 0.06 -0.04 2.88 2.92 1yduA4 ASN 6 HB3 0.04 0.01 0.07 -0.04 2.79 2.87 1yduA4 ASN 6 HD21 0.00 0.00 -0.02 -0.04 7.03 6.98 1yduA4 ASN 6 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.69 1yduA4 LYS 7 H 0.03 0.08 0.10 -0.55 8.42 8.07 1yduA4 LYS 7 HA 0.02 -0.06 0.41 -0.75 4.32 3.94 1yduA4 LYS 7 HB2 -0.00 -0.05 -0.09 -0.04 1.87 1.68 1yduA4 LYS 7 HB3 -0.01 0.20 0.05 -0.04 1.79 2.00 1yduA4 LYS 7 HG2 -0.00 0.08 -0.38 -0.04 1.46 1.12 1yduA4 LYS 7 HG3 0.01 -0.03 0.02 -0.04 1.46 1.41 1yduA4 LYS 7 HD2 -0.03 -0.03 -0.05 -0.04 1.69 1.53 1yduA4 LYS 7 HD3 -0.04 0.00 -0.08 -0.04 1.68 1.52 1yduA4 LYS 7 HE2 -0.05 0.02 -0.11 -0.04 2.99 2.82 1yduA4 LYS 7 HE3 -0.05 0.00 -0.04 -0.04 2.99 2.86 1yduA4 VAL 8 H 0.03 0.09 0.13 -0.55 8.24 7.94 1yduA4 VAL 8 HA 0.02 0.18 0.75 -0.75 4.13 4.33 1yduA4 VAL 8 HB 0.03 0.02 0.07 -0.04 2.12 2.21 1yduA4 VAL 8 HG13 0.05 -0.01 0.08 -0.04 0.97 1.04 1yduA4 VAL 8 HG23 0.02 0.01 -0.09 -0.04 0.95 0.85 1yduA4 GLY 9 H 0.00 0.19 0.06 -0.55 8.43 8.14 1yduA4 GLY 9 HA2 -0.01 0.13 0.44 -0.51 4.01 4.06 1yduA4 GLY 9 HA3 -0.02 0.04 0.37 -0.51 4.01 3.89 1yduA4 SER 10 H 0.02 0.61 -0.52 -0.55 8.46 8.03 1yduA4 SER 10 HA -0.13 0.17 0.84 -0.75 4.49 4.62 1yduA4 SER 10 HB2 0.04 -0.01 0.07 -0.04 3.95 4.00 1yduA4 SER 10 HB3 -0.02 0.01 -0.00 -0.04 3.93 3.88 1yduA4 TYR 11 H -0.12 0.29 -0.00 -0.55 8.29 7.91 1yduA4 TYR 11 HA 0.02 0.16 0.84 -0.75 4.56 4.83 1yduA4 TYR 11 HB2 -0.02 0.07 -0.17 -0.04 3.06 2.90 1yduA4 TYR 11 HB3 -0.06 -0.01 -0.01 -0.04 2.98 2.86 1yduA4 TYR 11 HD2 0.02 0.01 -0.11 -0.04 7.15 7.03 1yduA4 TYR 11 HE2 0.04 -0.04 -0.06 -0.04 6.85 6.75 1yduA4 TRP 12 H -0.14 0.19 0.01 -0.55 7.97 7.48 1yduA4 TRP 12 HA -0.13 0.17 0.87 -0.75 4.62 4.77 1yduA4 TRP 12 HB2 -0.21 -0.03 0.12 -0.04 3.23 3.07 1yduA4 TRP 12 HB3 -0.13 0.12 -0.02 -0.04 3.23 3.16 1yduA4 TRP 12 HD1 -0.08 -0.00 -0.07 -0.04 7.22 7.02 1yduA4 TRP 12 HE1 -0.02 0.00 -0.09 -0.04 10.20 10.05 1yduA4 TRP 12 HE3 -0.05 0.07 -0.02 -0.04 7.59 7.55 1yduA4 TRP 12 HZ2 -0.01 -0.01 -0.04 -0.04 7.44 7.34 1yduA4 TRP 12 HZ3 -0.02 0.00 -0.01 -0.04 7.13 7.06 1yduA4 TRP 12 HH2 -0.01 -0.01 -0.02 -0.04 7.19 7.11 1yduA4 LEU 13 H -0.03 0.25 0.04 -0.55 8.37 8.09 1yduA4 LEU 13 HA -0.03 0.01 0.56 -0.75 4.35 4.13 1yduA4 LEU 13 HB2 0.25 0.02 0.04 -0.04 1.64 1.91 1yduA4 LEU 13 HB3 0.08 0.03 0.11 -0.04 1.64 1.82 1yduA4 LEU 13 HG 0.08 0.01 -0.17 -0.04 1.64 1.52 1yduA4 LEU 13 HD13 0.21 -0.03 0.04 -0.04 0.93 1.10 1yduA4 LEU 13 HD23 0.08 0.01 -0.01 -0.04 0.89 0.92 1yduA4 GLY 14 H 0.04 0.07 0.13 -0.55 8.43 8.12 1yduA4 GLY 14 HA2 0.03 -0.08 0.40 -0.51 4.01 3.84 1yduA4 GLY 14 HA3 0.04 0.22 0.71 -0.51 4.01 4.47 1yduA4 GLN 15 H 0.01 0.06 0.15 -0.55 8.47 8.14 1yduA4 GLN 15 HA -0.03 0.17 0.41 -0.75 4.36 4.15 1yduA4 GLN 15 HB2 -0.01 -0.00 0.10 -0.04 2.15 2.20 1yduA4 GLN 15 HB3 -0.01 -0.08 0.01 -0.04 2.02 1.90 1yduA4 GLN 15 HG2 -0.03 0.10 -0.18 -0.04 2.40 2.25 1yduA4 GLN 15 HG3 -0.04 0.02 0.04 -0.04 2.39 2.37 1yduA4 GLN 15 HE21 -0.03 0.05 -0.06 -0.04 6.97 6.89 1yduA4 GLN 15 HE22 -0.02 -0.02 -0.04 -0.04 7.69 7.58 1yduA4 LYS 16 H -0.00 -0.11 -0.23 -0.55 8.42 7.53 1yduA4 LYS 16 HA -0.01 -0.06 0.29 -0.75 4.32 3.79 1yduA4 LYS 16 HB2 -0.01 0.02 -0.13 -0.04 1.87 1.71 1yduA4 LYS 16 HB3 -0.03 0.29 0.21 -0.04 1.79 2.23 1yduA4 LYS 16 HG2 -0.02 0.01 0.00 -0.04 1.46 1.41 1yduA4 LYS 16 HG3 -0.02 -0.02 -0.03 -0.04 1.46 1.35 1yduA4 LYS 16 HD2 -0.01 -0.04 -0.13 -0.04 1.69 1.47 1yduA4 LYS 16 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.60 1yduA4 LYS 16 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.86 1yduA4 LYS 16 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 1yduA4 ALA 17 H -0.01 0.16 0.05 -0.55 8.40 8.05 1yduA4 ALA 17 HA -0.03 0.17 0.65 -0.75 4.34 4.39 1yduA4 ALA 17 HB3 -0.02 0.02 -0.06 -0.04 1.41 1.31 1yduA4 ASN 18 H -0.03 0.22 0.05 -0.55 8.53 8.22 1yduA4 ASN 18 HA -0.04 0.12 0.75 -0.75 4.76 4.84 1yduA4 ASN 18 HB2 -0.03 0.02 0.14 -0.04 2.88 2.96 1yduA4 ASN 18 HB3 -0.03 0.03 -0.03 -0.04 2.79 2.71 1yduA4 ASN 18 HD21 -0.02 0.01 -0.04 -0.04 7.03 6.94 1yduA4 ASN 18 HD22 -0.01 0.02 -0.05 -0.04 7.74 7.65 1yduA4 LYS 19 H -0.07 0.24 0.17 -0.55 8.42 8.20 1yduA4 LYS 19 HA -0.14 0.18 0.98 -0.75 4.32 4.59 1yduA4 LYS 19 HB2 -0.11 0.01 -0.10 -0.04 1.87 1.63 1yduA4 LYS 19 HB3 -0.14 -0.00 0.12 -0.04 1.79 1.73 1yduA4 LYS 19 HG2 -0.54 -0.02 -0.31 -0.04 1.46 0.55 1yduA4 LYS 19 HG3 -0.26 0.03 -0.03 -0.04 1.46 1.16 1yduA4 LYS 19 HD2 -0.15 -0.01 -0.04 -0.04 1.69 1.44 1yduA4 LYS 19 HD3 -0.22 0.00 -0.07 -0.04 1.68 1.35 1yduA4 LYS 19 HE2 -0.08 0.02 -0.04 -0.04 2.99 2.84 1yduA4 LYS 19 HE3 -0.07 -0.01 -0.05 -0.04 2.99 2.82 1yduA4 GLN 20 H -0.18 0.29 0.15 -0.55 8.47 8.19 1yduA4 GLN 20 HA -0.16 0.19 0.89 -0.75 4.36 4.52 1yduA4 GLN 20 HB2 -0.06 0.02 -0.17 -0.04 2.15 1.90 1yduA4 GLN 20 HB3 -0.06 -0.00 -0.01 -0.04 2.02 1.91 1yduA4 GLN 20 HG2 0.01 0.00 -0.39 -0.04 2.40 1.98 1yduA4 GLN 20 HG3 0.00 0.02 -0.01 -0.04 2.39 2.36 1yduA4 GLN 20 HE21 0.02 0.03 -0.11 -0.04 6.97 6.86 1yduA4 GLN 20 HE22 0.01 0.01 -0.06 -0.04 7.69 7.61 1yduA4 PHE 21 H 0.03 0.20 0.04 -0.55 8.34 8.06 1yduA4 PHE 21 HA -0.00 0.17 0.87 -0.75 4.62 4.90 1yduA4 PHE 21 HB2 -0.00 -0.00 0.20 -0.04 3.15 3.31 1yduA4 PHE 21 HB3 -0.00 0.04 0.06 -0.04 3.06 3.12 1yduA4 PHE 21 HD2 -0.00 0.01 0.01 -0.04 7.28 7.27 1yduA4 PHE 21 HE2 0.00 0.01 -0.03 -0.04 7.38 7.32 1yduA4 PHE 21 HZ 0.00 0.01 -0.04 -0.04 7.32 7.25 1yduA4 ASP 22 H 0.04 0.34 0.00 -0.55 8.40 8.23 1yduA4 ASP 22 HA 0.04 0.06 0.54 -0.75 4.63 4.53 1yduA4 ASP 22 HB2 0.01 0.04 -0.05 -0.04 2.71 2.67 1yduA4 ASP 22 HB3 0.00 0.00 -0.01 -0.04 2.70 2.65 1yduA4 SER 23 H 0.04 0.21 0.18 -0.55 8.46 8.34 1yduA4 SER 23 HA 0.04 0.10 0.68 -0.75 4.49 4.55 1yduA4 SER 23 HB2 0.02 -0.02 0.21 -0.04 3.95 4.12 1yduA4 SER 23 HB3 0.02 0.08 0.06 -0.04 3.93 4.05 1yduA4 VAL 24 H 0.02 0.28 0.22 -0.55 8.24 8.22 1yduA4 VAL 24 HA 0.01 0.16 0.74 -0.75 4.13 4.29 1yduA4 VAL 24 HB 0.01 -0.01 0.09 -0.04 2.12 2.17 1yduA4 VAL 24 HG13 0.01 0.03 -0.06 -0.04 0.97 0.91 1yduA4 VAL 24 HG23 0.01 0.01 -0.01 -0.04 0.95 0.92 1yduA4 GLY 25 H 0.01 0.20 0.04 -0.55 8.43 8.14 1yduA4 GLY 25 HA2 0.01 0.11 0.36 -0.51 4.01 3.98 1yduA4 GLY 25 HA3 0.01 0.04 0.28 -0.51 4.01 3.83 1yduA4 ASN 26 H 0.00 0.12 0.07 -0.55 8.53 8.18 1yduA4 ASN 26 HA 0.00 -0.02 0.39 -0.75 4.76 4.38 1yduA4 ASN 26 HB2 0.00 0.01 -0.03 -0.04 2.88 2.82 1yduA4 ASN 26 HB3 0.00 0.20 0.17 -0.04 2.79 3.13 1yduA4 ASN 26 HD21 -0.00 0.03 0.02 -0.04 7.03 7.03 1yduA4 ASN 26 HD22 -0.00 0.01 -0.07 -0.04 7.74 7.64 1yduA4 ASP 27 H 0.00 0.16 0.03 -0.55 8.40 8.04 1yduA4 ASP 27 HA -0.00 0.25 0.96 -0.75 4.63 5.09 1yduA4 ASP 27 HB2 0.00 0.03 -0.03 -0.04 2.71 2.67 1yduA4 ASP 27 HB3 0.00 -0.01 0.18 -0.04 2.70 2.83 1yduA4 LEU 28 H -0.00 0.32 -0.06 -0.55 8.37 8.08 1yduA4 LEU 28 HA -0.01 0.05 0.21 -0.75 4.35 3.85 1yduA4 LEU 28 HB2 -0.00 0.15 -0.19 -0.04 1.64 1.55 1yduA4 LEU 28 HB3 -0.01 -0.00 0.17 -0.04 1.64 1.76 1yduA4 LEU 28 HG -0.01 0.02 -0.03 -0.04 1.64 1.58 1yduA4 LEU 28 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 1yduA4 LEU 28 HD23 -0.01 -0.00 -0.10 -0.04 0.89 0.74 1yduA4 ASN 29 H -0.00 -0.04 -0.67 -0.55 8.53 7.28 1yduA4 ASN 29 HA -0.00 0.14 0.45 -0.75 4.76 4.59 1yduA4 ASN 29 HB2 -0.00 0.09 -0.05 -0.04 2.88 2.88 1yduA4 ASN 29 HB3 -0.00 -0.12 0.04 -0.04 2.79 2.67 1yduA4 ASN 29 HD21 0.00 0.01 -0.09 -0.04 7.03 6.91 1yduA4 ASN 29 HD22 0.00 0.03 -0.05 -0.04 7.74 7.68 1yduA4 SER 30 H -0.00 0.25 0.17 -0.55 8.46 8.33 1yduA4 SER 30 HA -0.00 0.10 0.63 -0.75 4.49 4.46 1yduA4 SER 30 HB2 -0.00 0.05 0.06 -0.04 3.95 4.01 1yduA4 SER 30 HB3 -0.00 -0.00 0.19 -0.04 3.93 4.08 1yduA4 VAL 31 H -0.00 0.27 0.13 -0.55 8.24 8.09 1yduA4 VAL 31 HA 0.00 0.17 0.94 -0.75 4.13 4.48 1yduA4 VAL 31 HB 0.00 0.00 -0.07 -0.04 2.12 2.01 1yduA4 VAL 31 HG13 0.00 0.02 0.11 -0.04 0.97 1.06 1yduA4 VAL 31 HG23 0.00 -0.01 -0.11 -0.04 0.95 0.79 1yduA4 SER 32 H 0.00 0.28 -0.05 -0.55 8.46 8.14 1yduA4 SER 32 HA 0.00 0.17 0.85 -0.75 4.49 4.76 1yduA4 SER 32 HB2 0.00 -0.00 0.07 -0.04 3.95 3.98 1yduA4 SER 32 HB3 0.00 0.05 -0.01 -0.04 3.93 3.93 1yduA4 THR 33 H 0.01 0.16 -0.03 -0.55 8.28 7.87 1yduA4 THR 33 HA 0.01 0.04 0.46 -0.75 4.39 4.14 1yduA4 THR 33 HB 0.01 0.00 0.06 -0.04 4.32 4.35 1yduA4 THR 33 HG23 0.01 0.02 -0.18 -0.04 1.22 1.03 1yduA4 SER 34 H 0.01 0.12 0.16 -0.55 8.46 8.21 1yduA4 SER 34 HA 0.01 0.09 0.61 -0.75 4.49 4.45 1yduA4 SER 34 HB2 0.01 0.04 0.02 -0.04 3.95 3.98 1yduA4 SER 34 HB3 0.01 0.05 0.10 -0.04 3.93 4.05 1yduA4 ILE 35 H 0.02 0.19 0.18 -0.55 8.25 8.09 1yduA4 ILE 35 HA 0.03 -0.00 0.32 -0.75 4.18 3.77 1yduA4 ILE 35 HB 0.04 -0.02 0.08 -0.04 1.89 1.95 1yduA4 ILE 35 HG12 0.02 0.11 0.10 -0.04 1.49 1.68 1yduA4 ILE 35 HG13 0.03 0.00 0.02 -0.04 1.21 1.22 1yduA4 ILE 35 HG23 0.07 0.01 -0.21 -0.04 0.93 0.75 1yduA4 ILE 35 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.79 1yduA4 GLU 36 H 0.03 0.13 0.13 -0.55 8.60 8.35 1yduA4 GLU 36 HA 0.03 0.04 0.47 -0.75 4.29 4.07 1yduA4 GLU 36 HB2 0.03 0.00 0.14 -0.04 2.09 2.23 1yduA4 GLU 36 HB3 0.02 0.01 -0.03 -0.04 1.99 1.95 1yduA4 GLU 36 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 1yduA4 GLU 36 HG3 0.02 0.03 0.10 -0.04 2.34 2.45 1yduA4 GLY 37 H 0.04 0.22 0.26 -0.55 8.43 8.41 1yduA4 GLY 37 HA2 0.07 0.15 0.58 -0.51 4.01 4.31 1yduA4 GLY 37 HA3 0.06 0.05 0.32 -0.51 4.01 3.93 1yduA4 GLY 38 H 0.04 0.02 -0.08 -0.55 8.43 7.86 1yduA4 GLY 38 HA2 0.05 0.17 0.45 -0.51 4.01 4.17 1yduA4 GLY 38 HA3 0.03 -0.00 0.32 -0.51 4.01 3.85 1yduA4 THR 39 H 0.09 0.63 -0.34 -0.55 8.28 8.10 1yduA4 THR 39 HA 0.03 0.01 0.44 -0.75 4.39 4.13 1yduA4 THR 39 HB 0.14 0.08 -0.01 -0.04 4.32 4.49 1yduA4 THR 39 HG23 0.23 0.03 0.05 -0.04 1.22 1.50 1yduA4 LYS 40 H -0.08 0.14 0.13 -0.55 8.42 8.05 1yduA4 LYS 40 HA 0.06 0.15 0.74 -0.75 4.32 4.52 1yduA4 LYS 40 HB2 -0.10 -0.02 0.17 -0.04 1.87 1.89 1yduA4 LYS 40 HB3 -0.04 -0.03 -0.01 -0.04 1.79 1.66 1yduA4 LYS 40 HG2 0.01 0.01 -0.12 -0.04 1.46 1.32 1yduA4 LYS 40 HG3 -0.01 0.17 -0.01 -0.04 1.46 1.56 1yduA4 LYS 40 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.61 1yduA4 LYS 40 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 1yduA4 LYS 40 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 1yduA4 LYS 40 HE3 -0.01 0.03 0.00 -0.04 2.99 2.97 1yduA4 TRP 41 H 0.25 0.31 0.02 -0.55 7.97 8.01 1yduA4 TRP 41 HA -0.01 0.18 0.84 -0.75 4.62 4.88 1yduA4 TRP 41 HB2 0.06 0.03 0.17 -0.04 3.23 3.44 1yduA4 TRP 41 HB3 0.07 0.04 0.10 -0.04 3.23 3.39 1yduA4 TRP 41 HD1 0.03 0.08 -0.33 -0.04 7.22 6.96 1yduA4 TRP 41 HE1 0.02 -0.01 -0.12 -0.04 10.20 10.04 1yduA4 TRP 41 HE3 0.25 -0.02 -0.03 -0.04 7.59 7.75 1yduA4 TRP 41 HZ2 0.02 -0.02 -0.06 -0.04 7.44 7.34 1yduA4 TRP 41 HZ3 0.22 0.03 -0.04 -0.04 7.13 7.30 1yduA4 TRP 41 HH2 0.05 0.03 -0.07 -0.04 7.19 7.16 1yduA4 LEU 42 H -0.01 0.24 -0.23 -0.55 8.37 7.82 1yduA4 LEU 42 HA 0.01 0.20 0.97 -0.75 4.35 4.79 1yduA4 LEU 42 HB2 -0.03 0.01 0.16 -0.04 1.64 1.73 1yduA4 LEU 42 HB3 -0.02 0.01 0.10 -0.04 1.64 1.70 1yduA4 LEU 42 HG 0.01 0.05 -0.04 -0.04 1.64 1.61 1yduA4 LEU 42 HD13 -0.00 -0.03 -0.18 -0.04 0.93 0.68 1yduA4 LEU 42 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.84 1yduA4 VAL 43 H -0.09 0.49 -0.31 -0.55 8.24 7.78 1yduA4 VAL 43 HA -0.14 0.03 0.34 -0.75 4.13 3.60 1yduA4 VAL 43 HB -0.08 0.21 -0.02 -0.04 2.12 2.19 1yduA4 VAL 43 HG13 -0.09 -0.03 -0.20 -0.04 0.97 0.60 1yduA4 VAL 43 HG23 -0.16 -0.03 -0.09 -0.04 0.95 0.63 1yduA4 ASN 44 H -0.19 0.22 -0.07 -0.55 8.53 7.95 1yduA4 ASN 44 HA -0.63 0.10 0.46 -0.75 4.76 3.94 1yduA4 ASN 44 HB2 -0.10 0.11 -0.02 -0.04 2.88 2.83 1yduA4 ASN 44 HB3 -0.05 -0.02 0.12 -0.04 2.79 2.80 1yduA4 ASN 44 HD21 0.03 -0.01 -0.00 -0.04 7.03 7.01 1yduA4 ASN 44 HD22 0.08 0.00 -0.05 -0.04 7.74 7.73 1yduA4 LYS 45 H 0.03 0.15 -0.04 -0.55 8.42 8.01 1yduA4 LYS 45 HA 0.03 0.18 0.89 -0.75 4.32 4.67 1yduA4 LYS 45 HB2 0.05 -0.04 0.05 -0.04 1.87 1.89 1yduA4 LYS 45 HB3 0.17 -0.07 0.16 -0.04 1.79 2.00 1yduA4 LYS 45 HG2 0.04 0.05 0.03 -0.04 1.46 1.55 1yduA4 LYS 45 HG3 0.06 -0.03 0.00 -0.04 1.46 1.45 1yduA4 LYS 45 HD2 0.08 -0.12 -0.18 -0.04 1.69 1.43 1yduA4 LYS 45 HD3 0.07 0.14 -0.64 -0.04 1.68 1.21 1yduA4 LYS 45 HE2 0.04 0.13 -0.06 -0.04 2.99 3.06 1yduA4 LYS 45 HE3 0.04 0.05 -0.00 -0.04 2.99 3.03 1yduA4 ILE 46 H 0.05 0.26 0.16 -0.55 8.25 8.17 1yduA4 ILE 46 HA 0.08 0.17 0.91 -0.75 4.18 4.59 1yduA4 ILE 46 HB 0.05 -0.05 0.08 -0.04 1.89 1.92 1yduA4 ILE 46 HG12 0.04 0.06 0.09 -0.04 1.49 1.63 1yduA4 ILE 46 HG13 0.03 0.01 -0.10 -0.04 1.21 1.12 1yduA4 ILE 46 HG23 0.08 0.01 -0.12 -0.04 0.93 0.86 1yduA4 ILE 46 HD13 0.03 0.00 -0.01 -0.04 0.88 0.86 1yduA4 LYS 47 H 0.04 0.11 0.09 -0.55 8.42 8.11 1yduA4 LYS 47 HA 0.03 -0.04 0.41 -0.75 4.32 3.95 1yduA4 LYS 47 HB2 0.02 0.24 0.22 -0.04 1.87 2.30 1yduA4 LYS 47 HB3 0.02 -0.05 0.15 -0.04 1.79 1.87 1yduA4 LYS 47 HG2 0.01 0.04 0.00 -0.04 1.46 1.47 1yduA4 LYS 47 HG3 0.02 -0.00 0.04 -0.04 1.46 1.47 1yduA4 LYS 47 HD2 0.03 -0.12 -0.12 -0.04 1.69 1.44 1yduA4 LYS 47 HD3 0.02 0.07 -0.22 -0.04 1.68 1.51 1yduA4 LYS 47 HE2 0.01 0.01 -0.01 -0.04 2.99 2.97 1yduA4 LYS 47 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1yduA4 GLY 48 H 0.03 0.13 0.01 -0.55 8.43 8.06 1yduA4 GLY 48 HA2 0.03 0.29 0.89 -0.51 4.01 4.71 1yduA4 GLY 48 HA3 0.04 0.05 0.28 -0.51 4.01 3.87 1yduA4 LYS 49 H 0.02 0.08 -0.15 -0.55 8.42 7.81 1yduA4 LYS 49 HA 0.02 0.26 0.63 -0.75 4.32 4.47 1yduA4 LYS 49 HB2 0.01 -0.07 0.24 -0.04 1.87 2.01 1yduA4 LYS 49 HB3 0.01 0.21 0.03 -0.04 1.79 2.00 1yduA4 LYS 49 HG2 0.01 -0.15 -0.03 -0.04 1.46 1.25 1yduA4 LYS 49 HG3 0.01 0.02 -0.10 -0.04 1.46 1.34 1yduA4 LYS 49 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.63 1yduA4 LYS 49 HD3 0.00 0.07 0.01 -0.04 1.68 1.72 1yduA4 LYS 49 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1yduA4 LYS 49 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1yduA4 MET 50 H 0.02 0.15 -0.12 -0.55 8.47 7.96 1yduA4 MET 50 HA 0.01 0.15 0.78 -0.75 4.52 4.71 1yduA4 MET 50 HB2 0.01 0.07 0.05 -0.04 2.15 2.24 1yduA4 MET 50 HB3 0.01 -0.03 -0.00 -0.04 2.03 1.97 1yduA4 MET 50 HG2 0.02 -0.05 0.03 -0.04 2.63 2.59 1yduA4 MET 50 HG3 0.01 0.05 0.14 -0.04 2.56 2.72 1yduA4 MET 50 HE3 0.02 0.06 0.08 -0.04 2.10 2.21 1yduA4 GLN 51 H 0.01 0.29 -0.02 -0.55 8.47 8.20 1yduA4 GLN 51 HA 0.01 0.10 0.44 -0.75 4.36 4.16 1yduA4 GLN 51 HB2 0.02 -0.08 -0.03 -0.04 2.15 2.02 1yduA4 GLN 51 HB3 0.01 0.02 -0.03 -0.04 2.02 1.98 1yduA4 GLN 51 HG2 0.01 0.04 0.06 -0.04 2.40 2.47 1yduA4 GLN 51 HG3 0.02 -0.03 -0.50 -0.04 2.39 1.84 1yduA4 GLN 51 HE21 0.02 0.01 -0.11 -0.04 6.97 6.85 1yduA4 GLN 51 HE22 0.02 -0.00 -0.05 -0.04 7.69 7.61 1yduA4 LYS 52 H 0.01 0.24 0.01 -0.55 8.42 8.13 1yduA4 LYS 52 HA 0.01 0.14 0.43 -0.75 4.32 4.15 1yduA4 LYS 52 HB2 0.02 0.03 0.06 -0.04 1.87 1.93 1yduA4 LYS 52 HB3 0.01 0.15 0.05 -0.04 1.79 1.96 1yduA4 LYS 52 HG2 0.02 -0.06 0.07 -0.04 1.46 1.45 1yduA4 LYS 52 HG3 0.02 0.03 -0.02 -0.04 1.46 1.45 1yduA4 LYS 52 HD2 0.01 0.07 -0.17 -0.04 1.69 1.57 1yduA4 LYS 52 HD3 0.02 -0.13 -0.05 -0.04 1.68 1.47 1yduA4 LYS 52 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 1yduA4 LYS 52 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 1yduA4 PRO 53 HA 0.01 0.12 0.58 -0.51 4.44 4.64 1yduA4 PRO 53 HB2 -0.01 -0.01 0.22 -0.04 2.28 2.45 1yduA4 PRO 53 HB3 -0.00 0.04 0.15 -0.04 2.02 2.17 1yduA4 PRO 53 HG2 -0.00 0.04 0.13 -0.04 2.03 2.17 1yduA4 PRO 53 HG3 -0.00 0.04 0.10 -0.04 2.03 2.13 1yduA4 PRO 53 HD2 0.01 0.13 0.16 -0.04 3.68 3.93 1yduA4 PRO 53 HD3 0.01 0.11 0.11 -0.04 3.65 3.84 1yduA4 LEU 54 H 0.02 0.51 0.47 -0.55 8.37 8.82 1yduA4 LEU 54 HA 0.02 0.17 0.93 -0.75 4.35 4.72 1yduA4 LEU 54 HB2 0.04 0.08 0.19 -0.04 1.64 1.90 1yduA4 LEU 54 HB3 0.05 -0.06 0.00 -0.04 1.64 1.59 1yduA4 LEU 54 HG 0.05 -0.01 0.07 -0.04 1.64 1.71 1yduA4 LEU 54 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.81 1yduA4 LEU 54 HD23 0.07 0.00 0.02 -0.04 0.89 0.94 1yduA4 PRO 55 HA 0.02 0.07 -0.05 -0.51 4.44 3.98 1yduA4 PRO 55 HB2 0.00 0.04 0.02 -0.04 2.28 2.30 1yduA4 PRO 55 HB3 0.01 0.15 -0.02 -0.04 2.02 2.12 1yduA4 PRO 55 HG2 0.01 0.05 0.16 -0.04 2.03 2.21 1yduA4 PRO 55 HG3 0.02 0.08 0.17 -0.04 2.03 2.27 1yduA4 PRO 55 HD2 0.00 0.10 0.07 -0.04 3.68 3.81 1yduA4 PRO 55 HD3 0.01 -0.03 0.39 -0.04 3.65 3.98 1yduA4 GLU 56 H -0.02 0.13 -0.62 -0.55 8.60 7.54 1yduA4 GLU 56 HA -0.05 0.18 0.47 -0.75 4.29 4.13 1yduA4 GLU 56 HB2 -0.05 0.05 -0.05 -0.04 2.09 2.00 1yduA4 GLU 56 HB3 -0.06 0.04 0.01 -0.04 1.99 1.94 1yduA4 GLU 56 HG2 -0.02 -0.08 -0.05 -0.04 2.34 2.15 1yduA4 GLU 56 HG3 -0.03 0.03 -0.02 -0.04 2.34 2.27 1yduA4 LEU 57 H -0.05 0.46 -0.10 -0.55 8.37 8.13 1yduA4 LEU 57 HA -0.29 0.08 0.42 -0.75 4.35 3.80 1yduA4 LEU 57 HB2 -0.00 0.07 0.06 -0.04 1.64 1.72 1yduA4 LEU 57 HB3 -0.13 -0.03 0.09 -0.04 1.64 1.53 1yduA4 LEU 57 HG -0.02 0.07 0.19 -0.04 1.64 1.84 1yduA4 LEU 57 HD13 0.03 -0.01 0.07 -0.04 0.93 0.98 1yduA4 LEU 57 HD23 -0.08 -0.03 -0.04 -0.04 0.89 0.70 1yduA4 LEU 58 H -0.02 0.21 -0.34 -0.55 8.37 7.68 1yduA4 LEU 58 HA 0.17 0.02 0.38 -0.75 4.35 4.17 1yduA4 LEU 58 HB2 0.06 0.19 -0.05 -0.04 1.64 1.80 1yduA4 LEU 58 HB3 0.15 -0.15 0.16 -0.04 1.64 1.76 1yduA4 LEU 58 HG 0.04 0.10 -0.14 -0.04 1.64 1.60 1yduA4 LEU 58 HD13 0.05 0.01 -0.14 -0.04 0.93 0.81 1yduA4 LEU 58 HD23 0.15 -0.09 -0.01 -0.04 0.89 0.90 1yduA4 LYS 59 H -0.02 0.34 -0.15 -0.55 8.42 8.04 1yduA4 LYS 59 HA 0.01 0.09 0.18 -0.75 4.32 3.84 1yduA4 LYS 59 HB2 -0.02 -0.02 -0.11 -0.04 1.87 1.68 1yduA4 LYS 59 HB3 -0.01 -0.01 0.04 -0.04 1.79 1.77 1yduA4 LYS 59 HG2 -0.03 0.38 0.19 -0.04 1.46 1.96 1yduA4 LYS 59 HG3 -0.06 0.05 -0.10 -0.04 1.46 1.32 1yduA4 LYS 59 HD2 -0.04 -0.11 -0.06 -0.04 1.69 1.44 1yduA4 LYS 59 HD3 -0.03 0.01 -0.11 -0.04 1.68 1.50 1yduA4 LYS 59 HE2 -0.01 -0.10 0.04 -0.04 2.99 2.88 1yduA4 LYS 59 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1yduA4 GLU 60 H -0.16 0.16 -0.81 -0.55 8.60 7.25 1yduA4 GLU 60 HA -0.15 0.01 0.38 -0.75 4.29 3.78 1yduA4 GLU 60 HB2 -0.28 0.10 0.14 -0.04 2.09 2.01 1yduA4 GLU 60 HB3 -0.58 0.35 0.15 -0.04 1.99 1.86 1yduA4 GLU 60 HG2 -0.77 -0.05 -0.01 -0.04 2.34 1.47 1yduA4 GLU 60 HG3 -0.60 0.02 -0.42 -0.04 2.34 1.30 1yduA4 TYR 61 H -0.33 0.49 -0.16 -0.55 8.29 7.74 1yduA4 TYR 61 HA -0.07 0.04 0.37 -0.75 4.56 4.15 1yduA4 TYR 61 HB2 -0.15 0.08 0.09 -0.04 3.06 3.03 1yduA4 TYR 61 HB3 -0.10 -0.07 -0.01 -0.04 2.98 2.77 1yduA4 TYR 61 HD2 -0.50 -0.01 0.02 -0.04 7.15 6.62 1yduA4 TYR 61 HE2 -0.27 -0.05 -0.03 -0.04 6.85 6.47 1yduA4 ASP 62 H 0.10 0.58 -0.10 -0.55 8.40 8.44 1yduA4 ASP 62 HA 0.12 0.04 0.23 -0.75 4.63 4.26 1yduA4 ASP 62 HB2 0.12 0.23 -0.10 -0.04 2.71 2.91 1yduA4 ASP 62 HB3 0.09 -0.11 0.03 -0.04 2.70 2.67 1yduA4 LEU 63 H 0.03 0.18 -1.13 -0.55 8.37 6.90 1yduA4 LEU 63 HA 0.00 0.10 0.23 -0.75 4.35 3.93 1yduA4 LEU 63 HB2 0.03 0.00 0.02 -0.04 1.64 1.65 1yduA4 LEU 63 HB3 0.02 -0.09 -0.01 -0.04 1.64 1.52 1yduA4 LEU 63 HG 0.04 0.04 -0.51 -0.04 1.64 1.17 1yduA4 LEU 63 HD13 0.04 -0.02 -0.28 -0.04 0.93 0.63 1yduA4 LEU 63 HD23 0.03 -0.09 -0.04 -0.04 0.89 0.74 1yduA4 PRO 64 HA -0.03 0.16 0.00 -0.51 4.44 4.06 1yduA4 PRO 64 HB2 -0.03 0.04 0.05 -0.04 2.28 2.31 1yduA4 PRO 64 HB3 -0.04 0.04 0.01 -0.04 2.02 1.99 1yduA4 PRO 64 HG2 -0.02 0.16 0.04 -0.04 2.03 2.16 1yduA4 PRO 64 HG3 -0.03 0.12 -0.12 -0.04 2.03 1.96 1yduA4 PRO 64 HD2 -0.00 0.07 -0.05 -0.04 3.68 3.66 1yduA4 PRO 64 HD3 -0.00 0.02 0.06 -0.04 3.65 3.69 1yduA4 ILE 65 H 0.00 0.14 -0.89 -0.55 8.25 6.96 1yduA4 ILE 65 HA 0.00 0.07 0.65 -0.75 4.18 4.16 1yduA4 ILE 65 HB 0.03 -0.05 -0.24 -0.04 1.89 1.59 1yduA4 ILE 65 HG12 0.00 -0.20 -0.20 -0.04 1.49 1.05 1yduA4 ILE 65 HG13 0.02 -0.01 -0.12 -0.04 1.21 1.06 1yduA4 ILE 65 HG23 0.02 0.00 -0.16 -0.04 0.93 0.76 1yduA4 ILE 65 HD13 0.02 0.08 -0.05 -0.04 0.88 0.89 1yduA4 GLY 66 H -0.00 0.42 -0.07 -0.55 8.43 8.23 1yduA4 GLY 66 HA2 -0.00 0.05 0.22 -0.51 4.01 3.77 1yduA4 GLY 66 HA3 -0.02 0.16 0.14 -0.51 4.01 3.79 1yduA4 ILE 67 H -0.01 -0.05 -1.11 -0.55 8.25 6.53 1yduA4 ILE 67 HA -0.08 -0.08 0.25 -0.75 4.18 3.51 1yduA4 ILE 67 HB -0.04 0.31 -0.17 -0.04 1.89 1.94 1yduA4 ILE 67 HG12 -0.15 -0.02 -0.07 -0.04 1.49 1.21 1yduA4 ILE 67 HG13 -0.04 -0.02 -0.30 -0.04 1.21 0.81 1yduA4 ILE 67 HG23 -0.18 -0.02 -0.13 -0.04 0.93 0.55 1yduA4 ILE 67 HD13 -0.07 -0.05 -0.06 -0.04 0.88 0.66 1yduA4 PHE 68 H 0.02 0.72 -0.33 -0.55 8.34 8.20 1yduA4 PHE 68 HA -0.07 0.03 0.20 -0.75 4.62 4.03 1yduA4 PHE 68 HB2 -0.18 0.31 0.50 -0.04 3.15 3.73 1yduA4 PHE 68 HB3 -0.19 -0.08 0.03 -0.04 3.06 2.77 1yduA4 PHE 68 HD2 -0.25 0.10 0.03 -0.04 7.28 7.12 1yduA4 PHE 68 HE2 -0.47 -0.05 0.01 -0.04 7.38 6.83 1yduA4 PHE 68 HZ -0.74 -0.02 -0.00 -0.04 7.32 6.51 1yduA4 PRO 69 HA 0.03 0.12 0.42 -0.51 4.44 4.50 1yduA4 PRO 69 HB2 0.02 -0.15 0.16 -0.04 2.28 2.26 1yduA4 PRO 69 HB3 0.07 0.04 0.04 -0.04 2.02 2.13 1yduA4 PRO 69 HG2 -0.01 0.00 -0.10 -0.04 2.03 1.87 1yduA4 PRO 69 HG3 -0.01 0.02 -0.03 -0.04 2.03 1.98 1yduA4 PRO 69 HD2 0.01 0.44 0.15 -0.04 3.68 4.25 1yduA4 PRO 69 HD3 0.06 0.05 -0.00 -0.04 3.65 3.72 1yduA4 GLY 70 H 0.02 0.07 0.10 -0.55 8.43 8.07 1yduA4 GLY 70 HA2 0.00 0.27 0.85 -0.51 4.01 4.62 1yduA4 GLY 70 HA3 0.01 -0.11 0.37 -0.51 4.01 3.77 1yduA4 ASP 71 H 0.01 0.28 -0.32 -0.55 8.40 7.83 1yduA4 ASP 71 HA 0.01 0.18 0.63 -0.75 4.63 4.69 1yduA4 ASP 71 HB2 0.01 -0.02 -0.12 -0.04 2.71 2.54 1yduA4 ASP 71 HB3 -0.01 -0.00 -0.08 -0.04 2.70 2.57 1yduA4 ALA 72 H 0.01 0.06 0.14 -0.55 8.40 8.06 1yduA4 ALA 72 HA 0.01 0.17 0.40 -0.75 4.34 4.16 1yduA4 ALA 72 HB3 -0.03 0.04 0.13 -0.04 1.41 1.51 1yduA4 THR 73 H 0.01 0.14 -0.06 -0.55 8.28 7.82 1yduA4 THR 73 HA 0.04 0.02 0.11 -0.75 4.39 3.80 1yduA4 THR 73 HB -0.00 0.02 -0.53 -0.04 4.32 3.77 1yduA4 THR 73 HG23 0.02 0.07 -0.25 -0.04 1.22 1.01 1yduA4 ASN 74 H 0.05 -0.01 -0.69 -0.55 8.53 7.33 1yduA4 ASN 74 HA 0.10 -0.01 0.27 -0.75 4.76 4.37 1yduA4 ASN 74 HB2 0.05 0.03 0.06 -0.04 2.88 2.97 1yduA4 ASN 74 HB3 0.07 0.01 -0.17 -0.04 2.79 2.66 1yduA4 ASN 74 HD21 0.03 0.09 -0.07 -0.04 7.03 7.04 1yduA4 ASN 74 HD22 0.03 -0.11 -0.01 -0.04 7.74 7.61 1yduA4 TYR 75 H 0.23 0.10 0.13 -0.55 8.29 8.20 1yduA4 TYR 75 HA 0.09 0.15 0.64 -0.75 4.56 4.69 1yduA4 TYR 75 HB2 0.19 0.12 0.09 -0.04 3.06 3.41 1yduA4 TYR 75 HB3 0.19 -0.06 0.18 -0.04 2.98 3.25 1yduA4 TYR 75 HD2 0.13 -0.00 -0.08 -0.04 7.15 7.16 1yduA4 TYR 75 HE2 -0.07 -0.00 -0.09 -0.04 6.85 6.65 1yduA4 GLU 76 H -0.08 0.39 0.18 -0.55 8.60 8.55 1yduA4 GLU 76 HA -0.11 0.12 0.71 -0.75 4.29 4.25 1yduA4 GLU 76 HB2 -0.03 0.35 0.13 -0.04 2.09 2.49 1yduA4 GLU 76 HB3 -0.09 -0.05 0.01 -0.04 1.99 1.83 1yduA4 GLU 76 HG2 0.03 -0.04 -0.52 -0.04 2.34 1.77 1yduA4 GLU 76 HG3 -0.01 -0.03 -0.09 -0.04 2.34 2.17 1yduA4 PHE 77 H -0.43 0.26 0.17 -0.55 8.34 7.79 1yduA4 PHE 77 HA -0.15 0.15 0.91 -0.75 4.62 4.76 1yduA4 PHE 77 HB2 -0.17 0.11 -0.04 -0.04 3.15 3.02 1yduA4 PHE 77 HB3 -0.39 0.00 -0.24 -0.04 3.06 2.39 1yduA4 PHE 77 HD2 -0.36 0.12 -0.24 -0.04 7.28 6.76 1yduA4 PHE 77 HE2 0.03 -0.00 -0.08 -0.04 7.38 7.28 1yduA4 PHE 77 HZ 0.00 -0.01 -0.04 -0.04 7.32 7.22 1yduA4 ASP 78 H 0.05 0.33 0.14 -0.55 8.40 8.37 1yduA4 ASP 78 HA -0.12 0.23 0.94 -0.75 4.63 4.93 1yduA4 ASP 78 HB2 0.01 -0.16 -0.07 -0.04 2.71 2.45 1yduA4 ASP 78 HB3 -0.02 -0.12 0.17 -0.04 2.70 2.69 1yduA4 GLU 79 H -0.01 0.10 0.15 -0.55 8.60 8.28 1yduA4 GLU 79 HA 0.12 0.23 0.40 -0.75 4.29 4.29 1yduA4 GLU 79 HB2 0.01 0.07 0.10 -0.04 2.09 2.22 1yduA4 GLU 79 HB3 0.01 -0.12 0.23 -0.04 1.99 2.07 1yduA4 GLU 79 HG2 0.03 0.03 -0.16 -0.04 2.34 2.19 1yduA4 GLU 79 HG3 0.06 0.06 -0.01 -0.04 2.34 2.40 1yduA4 GLU 80 H 0.02 0.05 0.14 -0.55 8.60 8.26 1yduA4 GLU 80 HA 0.02 0.16 0.35 -0.75 4.29 4.07 1yduA4 GLU 80 HB2 0.01 0.01 0.11 -0.04 2.09 2.18 1yduA4 GLU 80 HB3 0.01 -0.08 0.11 -0.04 1.99 2.00 1yduA4 GLU 80 HG2 0.01 0.06 -0.21 -0.04 2.34 2.15 1yduA4 GLU 80 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 1yduA4 THR 81 H 0.02 -0.07 -0.10 -0.55 8.28 7.58 1yduA4 THR 81 HA 0.02 0.11 0.41 -0.75 4.39 4.18 1yduA4 THR 81 HB 0.02 -0.06 -0.00 -0.04 4.32 4.24 1yduA4 THR 81 HG23 0.01 0.01 -0.01 -0.04 1.22 1.20 1yduA4 LYS 82 H 0.05 0.06 -0.68 -0.55 8.42 7.29 1yduA4 LYS 82 HA 0.04 0.13 0.22 -0.75 4.32 3.96 1yduA4 LYS 82 HB2 0.03 0.17 -0.20 -0.04 1.87 1.83 1yduA4 LYS 82 HB3 0.01 -0.06 0.18 -0.04 1.79 1.88 1yduA4 LYS 82 HG2 0.03 0.16 -0.11 -0.04 1.46 1.49 1yduA4 LYS 82 HG3 0.02 -0.07 -0.02 -0.04 1.46 1.35 1yduA4 LYS 82 HD2 -0.02 -0.07 0.06 -0.04 1.69 1.61 1yduA4 LYS 82 HD3 0.02 0.05 0.10 -0.04 1.68 1.82 1yduA4 LYS 82 HE2 0.03 0.17 0.09 -0.04 2.99 3.24 1yduA4 LYS 82 HE3 0.01 -0.07 0.03 -0.04 2.99 2.91 1yduA4 LYS 83 H 0.03 -0.13 -0.77 -0.55 8.42 6.99 1yduA4 LYS 83 HA 0.01 0.27 0.99 -0.75 4.32 4.83 1yduA4 LYS 83 HB2 0.04 0.02 0.02 -0.04 1.87 1.90 1yduA4 LYS 83 HB3 0.03 0.07 -0.04 -0.04 1.79 1.80 1yduA4 LYS 83 HG2 0.01 -0.15 -0.06 -0.04 1.46 1.23 1yduA4 LYS 83 HG3 0.01 0.06 -0.23 -0.04 1.46 1.26 1yduA4 LYS 83 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 1yduA4 LYS 83 HD3 0.02 0.01 -0.03 -0.04 1.68 1.63 1yduA4 LYS 83 HE2 0.01 -0.06 -0.06 -0.04 2.99 2.83 1yduA4 LYS 83 HE3 0.01 0.02 -0.08 -0.04 2.99 2.89 1yduA4 LEU 84 H -0.02 0.52 0.42 -0.55 8.37 8.75 1yduA4 LEU 84 HA -0.02 0.11 0.87 -0.75 4.35 4.56 1yduA4 LEU 84 HB2 -0.09 0.03 0.09 -0.04 1.64 1.63 1yduA4 LEU 84 HB3 -0.03 -0.04 0.11 -0.04 1.64 1.63 1yduA4 LEU 84 HG -0.23 0.12 -0.04 -0.04 1.64 1.44 1yduA4 LEU 84 HD13 -0.05 -0.01 -0.11 -0.04 0.93 0.72 1yduA4 LEU 84 HD23 -0.00 -0.02 -0.27 -0.04 0.89 0.55 1yduA4 THR 85 H -0.04 0.85 0.34 -0.55 8.28 8.88 1yduA4 THR 85 HA 0.01 0.21 0.94 -0.75 4.39 4.79 1yduA4 THR 85 HB -0.01 -0.02 -0.17 -0.04 4.32 4.08 1yduA4 THR 85 HG23 -0.04 -0.02 -0.12 -0.04 1.22 0.99 1yduA4 VAL 86 H 0.02 0.64 0.13 -0.55 8.24 8.49 1yduA4 VAL 86 HA 0.04 0.50 0.93 -0.75 4.13 4.84 1yduA4 VAL 86 HB 0.05 0.06 0.15 -0.04 2.12 2.35 1yduA4 VAL 86 HG13 0.05 -0.04 -0.24 -0.04 0.97 0.70 1yduA4 VAL 86 HG23 0.06 0.04 -0.18 -0.04 0.95 0.83 1yduA4 LEU 87 H 0.03 0.25 0.05 -0.55 8.37 8.16 1yduA4 LEU 87 HA 0.03 0.36 1.26 -0.75 4.35 5.24 1yduA4 LEU 87 HB2 0.02 0.06 -0.07 -0.04 1.64 1.61 1yduA4 LEU 87 HB3 0.01 -0.03 -0.07 -0.04 1.64 1.51 1yduA4 LEU 87 HG 0.01 0.10 -0.05 -0.04 1.64 1.67 1yduA4 LEU 87 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.86 1yduA4 LEU 87 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 1yduA4 ILE 88 H 0.03 0.97 0.42 -0.55 8.25 9.11 1yduA4 ILE 88 HA 0.01 -0.02 0.87 -0.75 4.18 4.28 1yduA4 ILE 88 HB 0.03 0.16 0.18 -0.04 1.89 2.22 1yduA4 ILE 88 HG12 0.00 -0.22 -0.05 -0.04 1.49 1.18 1yduA4 ILE 88 HG13 0.04 0.12 -0.12 -0.04 1.21 1.21 1yduA4 ILE 88 HG23 -0.02 -0.09 0.03 -0.04 0.93 0.81 1yduA4 ILE 88 HD13 0.06 0.06 -0.08 -0.04 0.88 0.88 1yduA4 PRO 89 HA 0.02 0.07 0.30 -0.51 4.44 4.32 1yduA4 PRO 89 HB2 0.02 0.01 -0.15 -0.04 2.28 2.12 1yduA4 PRO 89 HB3 0.02 0.02 0.05 -0.04 2.02 2.07 1yduA4 PRO 89 HG2 -0.01 0.03 -0.06 -0.04 2.03 1.95 1yduA4 PRO 89 HG3 -0.01 0.02 -0.01 -0.04 2.03 1.98 1yduA4 PRO 89 HD2 -0.01 0.10 0.24 -0.04 3.68 3.97 1yduA4 PRO 89 HD3 0.01 0.04 0.18 -0.04 3.65 3.84 1yduA4 SER 90 H 0.01 0.16 -0.59 -0.55 8.46 7.50 1yduA4 SER 90 HA 0.03 0.23 0.74 -0.75 4.49 4.74 1yduA4 SER 90 HB2 0.01 -0.06 -0.35 -0.04 3.95 3.51 1yduA4 SER 90 HB3 0.03 0.05 -0.07 -0.04 3.93 3.90 1yduA4 ILE 91 H 0.04 0.20 0.14 -0.55 8.25 8.08 1yduA4 ILE 91 HA 0.06 0.38 1.06 -0.75 4.18 4.93 1yduA4 ILE 91 HB 0.05 -0.17 0.17 -0.04 1.89 1.90 1yduA4 ILE 91 HG12 0.08 -0.03 -0.29 -0.04 1.49 1.20 1yduA4 ILE 91 HG13 0.08 0.18 -0.36 -0.04 1.21 1.07 1yduA4 ILE 91 HG23 0.05 0.01 0.15 -0.04 0.93 1.10 1yduA4 ILE 91 HD13 0.07 -0.01 -0.07 -0.04 0.88 0.82 1yduA4 CYS 92 H 0.08 0.57 0.09 -0.55 8.50 8.70 1yduA4 CYS 92 HA 0.03 0.23 1.01 -0.75 4.58 5.10 1yduA4 CYS 92 HB2 -0.04 -0.08 -0.32 -0.04 2.97 2.49 1yduA4 CYS 92 HB3 -0.05 0.03 -0.05 -0.04 2.97 2.86 1yduA4 GLU 93 H 0.05 0.22 0.18 -0.55 8.60 8.51 1yduA4 GLU 93 HA 0.23 0.18 1.11 -0.75 4.29 5.05 1yduA4 GLU 93 HB2 0.09 0.12 -0.05 -0.04 2.09 2.21 1yduA4 GLU 93 HB3 0.10 -0.09 -0.08 -0.04 1.99 1.87 1yduA4 GLU 93 HG2 0.08 -0.00 0.08 -0.04 2.34 2.45 1yduA4 GLU 93 HG3 0.09 0.01 -0.11 -0.04 2.34 2.28 1yduA4 VAL 94 H 0.17 0.77 0.27 -0.55 8.24 8.91 1yduA4 VAL 94 HA 0.06 0.22 0.92 -0.75 4.13 4.57 1yduA4 VAL 94 HB 0.05 0.02 0.05 -0.04 2.12 2.20 1yduA4 VAL 94 HG13 -0.04 0.02 -0.29 -0.04 0.97 0.62 1yduA4 VAL 94 HG23 0.24 0.03 0.09 -0.04 0.95 1.27 1yduA4 GLY 95 H 0.11 0.36 0.02 -0.55 8.43 8.36 1yduA4 GLY 95 HA2 0.10 0.48 0.58 -0.51 4.01 4.66 1yduA4 GLY 95 HA3 0.10 -0.04 0.42 -0.51 4.01 3.97 1yduA4 TYR 96 H 0.13 -0.01 -0.08 -0.55 8.29 7.78 1yduA4 TYR 96 HA 0.03 0.24 0.79 -0.75 4.56 4.87 1yduA4 TYR 96 HB2 0.01 0.07 -0.22 -0.04 3.06 2.88 1yduA4 TYR 96 HB3 0.01 -0.15 0.13 -0.04 2.98 2.92 1yduA4 TYR 96 HD2 0.01 0.01 0.01 -0.04 7.15 7.14 1yduA4 TYR 96 HE2 0.02 -0.00 -0.01 -0.04 6.85 6.82 1yduA4 LYS 97 H 0.19 0.08 0.15 -0.55 8.42 8.28 1yduA4 LYS 97 HA -0.04 0.18 0.17 -0.75 4.32 3.88 1yduA4 LYS 97 HB2 0.27 0.01 0.11 -0.04 1.87 2.22 1yduA4 LYS 97 HB3 0.09 0.01 0.12 -0.04 1.79 1.97 1yduA4 LYS 97 HG2 0.12 0.02 0.05 -0.04 1.46 1.61 1yduA4 LYS 97 HG3 0.11 0.02 0.02 -0.04 1.46 1.57 1yduA4 LYS 97 HD2 0.02 0.01 -0.09 -0.04 1.69 1.59 1yduA4 LYS 97 HD3 0.03 0.01 0.00 -0.04 1.68 1.69 1yduA4 LYS 97 HE2 0.03 -0.02 -0.13 -0.04 2.99 2.82 1yduA4 LYS 97 HE3 0.01 0.00 -0.07 -0.04 2.99 2.90 1yduA4 ASP 98 H 0.04 -0.04 -0.14 -0.55 8.40 7.72 1yduA4 ASP 98 HA 0.00 0.26 0.97 -0.75 4.63 5.11 1yduA4 ASP 98 HB2 0.01 0.14 -0.34 -0.04 2.71 2.48 1yduA4 ASP 98 HB3 0.01 -0.05 0.08 -0.04 2.70 2.69 1yduA4 SER 99 H 0.02 0.26 -0.07 -0.55 8.46 8.12 1yduA4 SER 99 HA 0.04 0.08 0.27 -0.75 4.49 4.12 1yduA4 SER 99 HB2 0.02 0.17 -0.29 -0.04 3.95 3.81 1yduA4 SER 99 HB3 0.04 -0.22 0.03 -0.04 3.93 3.73 1yduA4 SER 100 H 0.02 0.68 -0.15 -0.55 8.46 8.47 1yduA4 SER 100 HA 0.05 0.36 0.85 -0.75 4.49 5.01 1yduA4 SER 100 HB2 -0.03 0.02 0.19 -0.04 3.95 4.09 1yduA4 SER 100 HB3 0.00 -0.09 0.23 -0.04 3.93 4.03 1yduA4 VAL 101 H 0.03 0.69 0.30 -0.55 8.24 8.71 1yduA4 VAL 101 HA 0.06 0.18 1.08 -0.75 4.13 4.70 1yduA4 VAL 101 HB 0.11 -0.02 0.14 -0.04 2.12 2.31 1yduA4 VAL 101 HG13 0.15 -0.01 -0.18 -0.04 0.97 0.90 1yduA4 VAL 101 HG23 0.10 -0.02 -0.28 -0.04 0.95 0.71 1yduA4 LEU 102 H 0.05 0.78 0.09 -0.55 8.37 8.74 1yduA4 LEU 102 HA -0.37 0.29 1.19 -0.75 4.35 4.71 1yduA4 LEU 102 HB2 0.14 0.02 0.14 -0.04 1.64 1.90 1yduA4 LEU 102 HB3 -0.60 0.02 -0.12 -0.04 1.64 0.90 1yduA4 LEU 102 HG -0.29 -0.04 -0.01 -0.04 1.64 1.26 1yduA4 LEU 102 HD13 0.22 -0.00 -0.26 -0.04 0.93 0.84 1yduA4 LEU 102 HD23 -0.28 -0.01 -0.07 -0.04 0.89 0.48 1yduA4 LYS 103 H -0.38 0.78 0.27 -0.55 8.42 8.53 1yduA4 LYS 103 HA 0.04 0.07 0.91 -0.75 4.32 4.59 1yduA4 LYS 103 HB2 0.09 0.00 -0.07 -0.04 1.87 1.85 1yduA4 LYS 103 HB3 0.00 -0.03 0.17 -0.04 1.79 1.90 1yduA4 LYS 103 HG2 0.06 0.00 -0.34 -0.04 1.46 1.15 1yduA4 LYS 103 HG3 0.09 0.01 -0.16 -0.04 1.46 1.36 1yduA4 LYS 103 HD2 0.15 -0.01 -0.05 -0.04 1.69 1.74 1yduA4 LYS 103 HD3 0.11 0.01 -0.08 -0.04 1.68 1.67 1yduA4 LYS 103 HE2 0.36 -0.01 -0.07 -0.04 2.99 3.23 1yduA4 LYS 103 HE3 0.20 -0.00 -0.05 -0.04 2.99 3.10 1yduA4 PHE 104 H 0.25 0.35 -0.01 -0.55 8.34 8.37 1yduA4 PHE 104 HA -0.03 0.10 0.90 -0.75 4.62 4.83 1yduA4 PHE 104 HB2 -0.02 0.29 0.27 -0.04 3.15 3.65 1yduA4 PHE 104 HB3 -0.02 0.06 0.02 -0.04 3.06 3.08 1yduA4 PHE 104 HD2 -0.04 0.06 -0.02 -0.04 7.28 7.25 1yduA4 PHE 104 HE2 -0.05 -0.01 -0.07 -0.04 7.38 7.21 1yduA4 PHE 104 HZ -0.13 -0.05 -0.08 -0.04 7.32 7.03 1yduA4 THR 105 H 0.03 0.42 0.14 -0.55 8.28 8.33 1yduA4 THR 105 HA 0.06 -0.04 0.44 -0.75 4.39 4.10 1yduA4 THR 105 HB 0.04 0.06 -0.02 -0.04 4.32 4.36 1yduA4 THR 105 HG23 0.04 -0.08 0.04 -0.04 1.22 1.17 1yduA4 THR 106 H 0.05 0.06 0.08 -0.55 8.28 7.92 1yduA4 THR 106 HA 0.04 0.24 0.15 -0.75 4.39 4.06 1yduA4 THR 106 HB 0.03 -0.06 0.01 -0.04 4.32 4.26 1yduA4 THR 106 HG23 0.03 0.00 -0.20 -0.04 1.22 1.01 1yduA4 THR 107 H 0.03 0.04 -0.27 -0.55 8.28 7.53 1yduA4 THR 107 HA 0.03 0.27 0.99 -0.75 4.39 4.92 1yduA4 THR 107 HB 0.02 -0.05 0.09 -0.04 4.32 4.34 1yduA4 THR 107 HG23 0.01 -0.00 -0.20 -0.04 1.22 0.99 1yduA4 VAL 108 H 0.04 0.67 0.07 -0.55 8.24 8.46 1yduA4 VAL 108 HA 0.03 0.24 0.99 -0.75 4.13 4.63 1yduA4 VAL 108 HB 0.05 -0.04 -0.14 -0.04 2.12 1.94 1yduA4 VAL 108 HG13 0.06 -0.00 -0.27 -0.04 0.97 0.71 1yduA4 VAL 108 HG23 0.10 0.01 0.03 -0.04 0.95 1.04 1yduA4 THR 109 H 0.02 0.47 0.23 -0.55 8.28 8.46 1yduA4 THR 109 HA 0.02 0.44 1.04 -0.75 4.39 5.14 1yduA4 THR 109 HB 0.02 -0.03 0.04 -0.04 4.32 4.31 1yduA4 THR 109 HG23 0.01 -0.02 -0.23 -0.04 1.22 0.95 1yduA4 GLY 110 H 0.02 0.47 0.36 -0.55 8.43 8.73 1yduA4 GLY 110 HA2 0.04 -0.03 0.38 -0.51 4.01 3.90 1yduA4 GLY 110 HA3 0.04 0.29 0.74 -0.51 4.01 4.57 1yduA4 HIS 111 H 0.12 0.69 0.39 -0.55 8.41 9.06 1yduA4 HIS 111 HA 0.00 0.13 1.08 -0.75 4.63 5.08 1yduA4 HIS 111 HB2 0.00 -0.05 0.11 -0.04 3.26 3.28 1yduA4 HIS 111 HB3 0.00 0.12 0.29 -0.04 3.20 3.57 1yduA4 HIS 111 HD2 0.00 -0.06 -0.05 -0.04 6.97 6.81 1yduA4 HIS 111 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.69 1yduA4 LEU 112 H -0.15 0.22 0.22 -0.55 8.37 8.11 1yduA4 LEU 112 HA -0.01 0.09 0.88 -0.75 4.35 4.57 1yduA4 LEU 112 HB2 0.01 -0.02 -0.11 -0.04 1.64 1.49 1yduA4 LEU 112 HB3 -0.03 -0.03 0.08 -0.04 1.64 1.63 1yduA4 LEU 112 HG 0.09 -0.02 -0.18 -0.04 1.64 1.49 1yduA4 LEU 112 HD13 0.10 0.01 -0.57 -0.04 0.93 0.43 1yduA4 LEU 112 HD23 0.05 0.02 -0.13 -0.04 0.89 0.79 1yduA4 GLU 113 H 0.00 0.61 0.38 -0.55 8.60 9.04 1yduA4 GLU 113 HA -0.05 0.20 0.95 -0.75 4.29 4.64 1yduA4 GLU 113 HB2 0.03 0.09 0.10 -0.04 2.09 2.27 1yduA4 GLU 113 HB3 0.01 0.01 0.02 -0.04 1.99 1.98 1yduA4 GLU 113 HG2 -0.08 0.02 0.06 -0.04 2.34 2.30 1yduA4 GLU 113 HG3 -0.18 -0.02 -0.41 -0.04 2.34 1.68 1yduA4 LYS 114 H 0.01 0.15 0.11 -0.55 8.42 8.14 1yduA4 LYS 114 HA 0.06 0.32 0.52 -0.75 4.32 4.47 1yduA4 LYS 114 HB2 0.04 -0.03 0.21 -0.04 1.87 2.04 1yduA4 LYS 114 HB3 0.03 -0.03 0.27 -0.04 1.79 2.02 1yduA4 LYS 114 HG2 0.11 0.04 0.12 -0.04 1.46 1.69 1yduA4 LYS 114 HG3 0.06 -0.05 0.05 -0.04 1.46 1.48 1yduA4 LYS 114 HD2 0.02 -0.06 -0.19 -0.04 1.69 1.43 1yduA4 LYS 114 HD3 0.03 0.06 0.02 -0.04 1.68 1.74 1yduA4 LYS 114 HE2 0.01 -0.07 0.00 -0.04 2.99 2.88 1yduA4 LYS 114 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 1yduA4 GLY 115 H 0.04 0.32 0.19 -0.55 8.43 8.43 1yduA4 GLY 115 HA2 0.03 -0.13 0.27 -0.51 4.01 3.66 1yduA4 GLY 115 HA3 0.03 0.21 0.70 -0.51 4.01 4.44 1yduA4 LYS 116 H 0.04 0.37 -0.19 -0.55 8.42 8.08 1yduA4 LYS 116 HA 0.04 0.06 0.92 -0.75 4.32 4.59 1yduA4 LYS 116 HB2 0.04 0.05 -0.03 -0.04 1.87 1.90 1yduA4 LYS 116 HB3 0.05 0.02 0.01 -0.04 1.79 1.83 1yduA4 LYS 116 HG2 0.04 0.01 -0.08 -0.04 1.46 1.39 1yduA4 LYS 116 HG3 0.04 -0.03 -0.15 -0.04 1.46 1.28 1yduA4 LYS 116 HD2 0.06 -0.03 0.06 -0.04 1.69 1.73 1yduA4 LYS 116 HD3 0.06 0.01 -0.17 -0.04 1.68 1.53 1yduA4 LYS 116 HE2 0.09 -0.00 -0.04 -0.04 2.99 3.00 1yduA4 LYS 116 HE3 0.04 -0.00 -0.05 -0.04 2.99 2.94 1yduA4 LEU 117 H 0.04 0.56 0.30 -0.55 8.37 8.72 1yduA4 LEU 117 HA 0.04 0.10 1.07 -0.75 4.35 4.82 1yduA4 LEU 117 HB2 0.04 0.03 0.03 -0.04 1.64 1.70 1yduA4 LEU 117 HB3 0.03 0.05 0.24 -0.04 1.64 1.92 1yduA4 LEU 117 HG 0.03 -0.10 -0.37 -0.04 1.64 1.15 1yduA4 LEU 117 HD13 0.04 0.05 -0.29 -0.04 0.93 0.68 1yduA4 LEU 117 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.77 1yduA4 THR 118 H 0.09 0.71 0.31 -0.55 8.28 8.84 1yduA4 THR 118 HA 0.03 0.09 0.95 -0.75 4.39 4.71 1yduA4 THR 118 HB 0.03 -0.04 0.04 -0.04 4.32 4.30 1yduA4 THR 118 HG23 0.04 -0.01 -0.21 -0.04 1.22 1.00 1yduA4 ASP 119 H 0.01 0.13 0.15 -0.55 8.40 8.14 1yduA4 ASP 119 HA -0.00 0.02 0.46 -0.75 4.63 4.35 1yduA4 ASP 119 HB2 0.04 0.13 0.23 -0.04 2.71 3.07 1yduA4 ASP 119 HB3 0.01 -0.01 0.07 -0.04 2.70 2.73 1yduA4 VAL 120 H -0.02 0.17 0.09 -0.55 8.24 7.93 1yduA4 VAL 120 HA 0.00 0.37 1.09 -0.75 4.13 4.84 1yduA4 VAL 120 HB -0.05 -0.12 -0.03 -0.04 2.12 1.89 1yduA4 VAL 120 HG13 -0.01 0.00 -0.27 -0.04 0.97 0.65 1yduA4 VAL 120 HG23 -0.09 0.06 -0.06 -0.04 0.95 0.83 1yduA4 GLU 121 H 0.01 0.79 0.25 -0.55 8.60 9.10 1yduA4 GLU 121 HA 0.00 0.08 0.66 -0.75 4.29 4.28 1yduA4 GLU 121 HB2 0.01 -0.00 0.01 -0.04 2.09 2.07 1yduA4 GLU 121 HB3 0.01 -0.00 0.13 -0.04 1.99 2.10 1yduA4 GLU 121 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 1yduA4 GLU 121 HG3 0.01 -0.01 0.01 -0.04 2.34 2.32 1yduA4 GLY 122 H -0.01 0.42 0.19 -0.55 8.43 8.49 1yduA4 GLY 122 HA2 0.01 -0.02 0.31 -0.51 4.01 3.80 1yduA4 GLY 122 HA3 0.01 0.26 0.97 -0.51 4.01 4.74 1yduA4 ILE 123 H -0.07 0.25 -0.15 -0.55 8.25 7.73 1yduA4 ILE 123 HA -0.26 0.26 1.12 -0.75 4.18 4.54 1yduA4 ILE 123 HB -0.17 0.01 0.10 -0.04 1.89 1.78 1yduA4 ILE 123 HG12 -0.04 0.02 -0.09 -0.04 1.49 1.34 1yduA4 ILE 123 HG13 -0.02 -0.05 -0.23 -0.04 1.21 0.87 1yduA4 ILE 123 HG23 -0.69 -0.01 -0.21 -0.04 0.93 -0.03 1yduA4 ILE 123 HD13 0.10 0.00 -0.10 -0.04 0.88 0.85 1yduA4 LYS 124 H -0.27 0.60 0.24 -0.55 8.42 8.44 1yduA4 LYS 124 HA -0.32 0.05 0.77 -0.75 4.32 4.08 1yduA4 LYS 124 HB2 -0.18 -0.01 0.22 -0.04 1.87 1.85 1yduA4 LYS 124 HB3 -0.33 -0.02 -0.02 -0.04 1.79 1.37 1yduA4 LYS 124 HG2 0.12 -0.02 -0.07 -0.04 1.46 1.45 1yduA4 LYS 124 HG3 -0.00 0.07 -0.16 -0.04 1.46 1.32 1yduA4 LYS 124 HD2 0.24 0.01 0.00 -0.04 1.69 1.91 1yduA4 LYS 124 HD3 0.55 -0.02 -0.03 -0.04 1.68 2.14 1yduA4 LYS 124 HE2 0.15 -0.02 -0.03 -0.04 2.99 3.05 1yduA4 LYS 124 HE3 0.09 0.03 -0.02 -0.04 2.99 3.05 1yduA4 THR 125 H -0.53 0.42 0.18 -0.55 8.28 7.80 1yduA4 THR 125 HA -0.48 0.12 0.91 -0.75 4.39 4.19 1yduA4 THR 125 HB -0.27 0.18 0.30 -0.04 4.32 4.49 1yduA4 THR 125 HG23 -0.14 -0.04 -0.19 -0.04 1.22 0.81 1yduA4 LYS 126 H -0.46 0.69 0.21 -0.55 8.42 8.31 1yduA4 LYS 126 HA -0.13 0.29 1.07 -0.75 4.32 4.79 1yduA4 LYS 126 HB2 0.05 -0.07 0.01 -0.04 1.87 1.82 1yduA4 LYS 126 HB3 -0.02 0.02 0.25 -0.04 1.79 2.00 1yduA4 LYS 126 HG2 0.09 0.01 -0.52 -0.04 1.46 0.99 1yduA4 LYS 126 HG3 0.23 -0.13 -0.47 -0.04 1.46 1.05 1yduA4 LYS 126 HD2 0.33 -0.03 -0.08 -0.04 1.69 1.88 1yduA4 LYS 126 HD3 0.15 0.02 -0.06 -0.04 1.68 1.76 1yduA4 LYS 126 HE2 0.10 -0.03 -0.06 -0.04 2.99 2.96 1yduA4 LYS 126 HE3 0.10 -0.07 -0.21 -0.04 2.99 2.76 1yduA4 VAL 127 H 0.00 0.67 -0.00 -0.55 8.24 8.36 1yduA4 VAL 127 HA 0.04 0.13 0.27 -0.75 4.13 3.81 1yduA4 VAL 127 HB 0.07 -0.02 0.17 -0.04 2.12 2.29 1yduA4 VAL 127 HG13 0.04 0.01 -0.11 -0.04 0.97 0.86 1yduA4 VAL 127 HG23 0.21 -0.01 -0.18 -0.04 0.95 0.93 1yduA4 MET 128 H 0.04 0.20 -0.12 -0.55 8.47 8.04 1yduA4 MET 128 HA 0.04 0.01 0.36 -0.75 4.52 4.18 1yduA4 MET 128 HB2 0.03 -0.01 -0.07 -0.04 2.15 2.06 1yduA4 MET 128 HB3 0.04 0.29 0.36 -0.04 2.03 2.67 1yduA4 MET 128 HG2 0.04 0.00 -0.15 -0.04 2.63 2.47 1yduA4 MET 128 HG3 0.03 -0.03 0.03 -0.04 2.56 2.56 1yduA4 MET 128 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06 1yduA4 ILE 129 H 0.05 0.73 -0.31 -0.55 8.25 8.17 1yduA4 ILE 129 HA 0.11 0.17 0.76 -0.75 4.18 4.47 1yduA4 ILE 129 HB 0.06 0.04 -0.12 -0.04 1.89 1.84 1yduA4 ILE 129 HG12 0.07 0.00 0.01 -0.04 1.49 1.53 1yduA4 ILE 129 HG13 0.12 0.12 -0.02 -0.04 1.21 1.39 1yduA4 ILE 129 HG23 0.05 0.01 -0.06 -0.04 0.93 0.88 1yduA4 ILE 129 HD13 0.09 -0.02 0.13 -0.04 0.88 1.04 1yduA4 TRP 130 H 0.27 0.16 0.13 -0.55 7.97 7.98 1yduA4 TRP 130 HA 0.00 0.13 0.64 -0.75 4.62 4.63 1yduA4 TRP 130 HB2 0.00 0.01 0.07 -0.04 3.23 3.27 1yduA4 TRP 130 HB3 -0.00 -0.00 0.16 -0.04 3.23 3.35 1yduA4 TRP 130 HD1 -0.01 -0.05 -0.29 -0.04 7.22 6.82 1yduA4 TRP 130 HE1 -0.02 -0.01 -0.10 -0.04 10.20 10.02 1yduA4 TRP 130 HE3 0.00 -0.02 -0.05 -0.04 7.59 7.48 1yduA4 TRP 130 HZ2 -0.02 -0.00 -0.06 -0.04 7.44 7.32 1yduA4 TRP 130 HZ3 0.01 0.00 -0.08 -0.04 7.13 7.02 1yduA4 TRP 130 HH2 -0.00 -0.01 -0.09 -0.04 7.19 7.05 1yduA4 VAL 131 H -0.25 1.04 0.44 -0.55 8.24 8.92 1yduA4 VAL 131 HA 0.07 0.12 0.84 -0.75 4.13 4.41 1yduA4 VAL 131 HB -0.06 0.03 0.23 -0.04 2.12 2.28 1yduA4 VAL 131 HG13 -0.01 -0.10 0.03 -0.04 0.97 0.85 1yduA4 VAL 131 HG23 0.03 0.04 -0.24 -0.04 0.95 0.75 1yduA4 LYS 132 H 0.04 0.23 0.14 -0.55 8.42 8.28 1yduA4 LYS 132 HA -0.19 0.12 0.89 -0.75 4.32 4.38 1yduA4 LYS 132 HB2 -0.01 0.05 0.13 -0.04 1.87 2.00 1yduA4 LYS 132 HB3 0.11 -0.04 0.06 -0.04 1.79 1.88 1yduA4 LYS 132 HG2 0.08 -0.04 0.06 -0.04 1.46 1.52 1yduA4 LYS 132 HG3 0.02 0.05 -0.15 -0.04 1.46 1.34 1yduA4 LYS 132 HD2 0.05 -0.00 0.01 -0.04 1.69 1.71 1yduA4 LYS 132 HD3 0.12 -0.00 0.00 -0.04 1.68 1.76 1yduA4 LYS 132 HE2 0.06 0.00 -0.01 -0.04 2.99 3.00 1yduA4 LYS 132 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 1yduA4 VAL 133 H -0.05 -0.02 -0.40 -0.55 8.24 7.21 1yduA4 VAL 133 HA -0.04 0.23 1.05 -0.75 4.13 4.62 1yduA4 VAL 133 HB -0.01 -0.02 0.17 -0.04 2.12 2.22 1yduA4 VAL 133 HG13 0.00 -0.00 -0.13 -0.04 0.97 0.80 1yduA4 VAL 133 HG23 -0.01 -0.01 -0.05 -0.04 0.95 0.84 1yduA4 THR 134 H -0.09 0.10 -0.09 -0.55 8.28 7.65 1yduA4 THR 134 HA -0.04 0.07 0.71 -0.75 4.39 4.38 1yduA4 THR 134 HB -0.07 0.20 -0.43 -0.04 4.32 3.99 1yduA4 THR 134 HG23 -0.03 -0.03 0.07 -0.04 1.22 1.19 1yduA4 SER 135 H -0.04 0.15 0.33 -0.55 8.46 8.36 1yduA4 SER 135 HA -0.07 0.15 0.82 -0.75 4.49 4.63 1yduA4 SER 135 HB2 -0.00 0.41 0.06 -0.04 3.95 4.37 1yduA4 SER 135 HB3 -0.02 -0.13 -0.08 -0.04 3.93 3.65 1yduA4 ILE 136 H -0.01 0.16 0.15 -0.55 8.25 8.00 1yduA4 ILE 136 HA -0.01 0.22 0.47 -0.75 4.18 4.11 1yduA4 ILE 136 HB -0.06 -0.10 -0.03 -0.04 1.89 1.65 1yduA4 ILE 136 HG12 0.04 0.00 -0.25 -0.04 1.49 1.24 1yduA4 ILE 136 HG13 0.02 0.24 -0.01 -0.04 1.21 1.43 1yduA4 ILE 136 HG23 0.02 -0.02 0.07 -0.04 0.93 0.96 1yduA4 ILE 136 HD13 0.03 -0.03 -0.11 -0.04 0.88 0.72 1yduA4 SER 137 H 0.07 0.34 0.24 -0.55 8.46 8.57 1yduA4 SER 137 HA 0.05 0.07 1.09 -0.75 4.49 4.96 1yduA4 SER 137 HB2 0.09 -0.02 0.12 -0.04 3.95 4.10 1yduA4 SER 137 HB3 0.06 0.03 0.10 -0.04 3.93 4.09 1yduA4 THR 138 H 0.07 0.43 0.45 -0.55 8.28 8.67 1yduA4 THR 138 HA 0.08 0.14 0.99 -0.75 4.39 4.85 1yduA4 THR 138 HB 0.04 0.23 0.10 -0.04 4.32 4.64 1yduA4 THR 138 HG23 0.01 -0.05 -0.12 -0.04 1.22 1.02 1yduA4 ASP 139 H 0.03 0.48 0.25 -0.55 8.40 8.62 1yduA4 ASP 139 HA 0.04 0.24 0.88 -0.75 4.63 5.04 1yduA4 ASP 139 HB2 0.02 -0.14 0.16 -0.04 2.71 2.71 1yduA4 ASP 139 HB3 0.03 0.04 0.24 -0.04 2.70 2.96 1yduA4 ALA 140 H 0.03 0.20 -0.22 -0.55 8.40 7.86 1yduA4 ALA 140 HA 0.01 0.02 0.27 -0.75 4.34 3.88 1yduA4 ALA 140 HB3 0.01 0.07 0.12 -0.04 1.41 1.57 1yduA4 SER 141 H 0.00 0.02 -0.19 -0.55 8.46 7.74 1yduA4 SER 141 HA -0.02 0.11 0.49 -0.75 4.49 4.32 1yduA4 SER 141 HB2 -0.01 0.31 -0.17 -0.04 3.95 4.04 1yduA4 SER 141 HB3 -0.01 -0.14 -0.12 -0.04 3.93 3.61 1yduA4 LYS 142 H -0.01 0.15 0.08 -0.55 8.42 8.08 1yduA4 LYS 142 HA -0.06 0.16 0.73 -0.75 4.32 4.40 1yduA4 LYS 142 HB2 -0.11 0.01 0.11 -0.04 1.87 1.84 1yduA4 LYS 142 HB3 -0.05 0.03 0.07 -0.04 1.79 1.80 1yduA4 LYS 142 HG2 -0.01 -0.03 0.06 -0.04 1.46 1.44 1yduA4 LYS 142 HG3 -0.08 0.03 -0.25 -0.04 1.46 1.12 1yduA4 LYS 142 HD2 -0.07 0.01 -0.02 -0.04 1.69 1.57 1yduA4 LYS 142 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 1yduA4 LYS 142 HE2 0.11 0.01 -0.07 -0.04 2.99 3.00 1yduA4 LYS 142 HE3 0.06 0.01 -0.03 -0.04 2.99 2.99 1yduA4 VAL 143 H -0.14 0.15 0.27 -0.55 8.24 7.98 1yduA4 VAL 143 HA -0.01 0.21 1.12 -0.75 4.13 4.69 1yduA4 VAL 143 HB -0.01 -0.01 -0.23 -0.04 2.12 1.83 1yduA4 VAL 143 HG13 -0.01 -0.03 -0.03 -0.04 0.97 0.86 1yduA4 VAL 143 HG23 0.05 0.04 -0.15 -0.04 0.95 0.85 1yduA4 TYR 144 H 0.14 0.73 0.42 -0.55 8.29 9.03 1yduA4 TYR 144 HA 0.08 0.06 1.01 -0.75 4.56 4.96 1yduA4 TYR 144 HB2 0.04 0.02 0.17 -0.04 3.06 3.24 1yduA4 TYR 144 HB3 0.06 0.08 0.17 -0.04 2.98 3.26 1yduA4 TYR 144 HD2 0.04 0.03 -0.00 -0.04 7.15 7.17 1yduA4 TYR 144 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.76 1yduA4 PHE 145 H 0.34 0.19 0.23 -0.55 8.34 8.55 1yduA4 PHE 145 HA 0.07 0.05 0.19 -0.75 4.62 4.17 1yduA4 PHE 145 HB2 0.06 -0.16 -0.26 -0.04 3.15 2.74 1yduA4 PHE 145 HB3 0.06 0.36 -0.23 -0.04 3.06 3.21 1yduA4 PHE 145 HD2 0.04 0.03 -0.11 -0.04 7.28 7.20 1yduA4 PHE 145 HE2 0.04 0.03 -0.05 -0.04 7.38 7.35 1yduA4 PHE 145 HZ 0.06 0.05 -0.04 -0.04 7.32 7.35 1yduA4 THR 146 H -1.00 0.07 -0.01 -0.55 8.28 6.79 1yduA4 THR 146 HA -0.13 0.17 -0.29 -0.75 4.39 3.39 1yduA4 THR 146 HB -0.24 0.59 -0.07 -0.04 4.32 4.56 1yduA4 THR 146 HG23 -0.29 -0.04 -0.05 -0.04 1.22 0.80 1yduA4 ALA 147 H -0.04 0.05 -0.18 -0.55 8.40 7.69 1yduA4 ALA 147 HA 0.02 0.15 0.94 -0.75 4.34 4.69 1yduA4 ALA 147 HB3 0.10 0.01 0.11 -0.04 1.41 1.59 1yduA4 GLY 148 H 0.04 0.24 0.14 -0.55 8.43 8.30 1yduA4 GLY 148 HA2 0.15 0.21 0.24 -0.51 4.01 4.10 1yduA4 GLY 148 HA3 0.04 0.07 0.29 -0.51 4.01 3.90 1yduA4 MET 149 H 0.03 -0.00 -0.19 -0.55 8.47 7.77 1yduA4 MET 149 HA 0.00 0.24 0.75 -0.75 4.52 4.76 1yduA4 MET 149 HB2 0.01 -0.04 0.04 -0.04 2.15 2.12 1yduA4 MET 149 HB3 0.01 0.04 0.14 -0.04 2.03 2.17 1yduA4 MET 149 HG2 -0.02 0.07 -0.03 -0.04 2.63 2.60 1yduA4 MET 149 HG3 -0.02 -0.07 -0.07 -0.04 2.56 2.36 1yduA4 MET 149 HE3 -0.02 0.00 -0.01 -0.04 2.10 2.03 1yduA4 LYS 150 H 0.08 0.20 -0.58 -0.55 8.42 7.56 1yduA4 LYS 150 HA 0.04 0.21 0.93 -0.75 4.32 4.74 1yduA4 LYS 150 HB2 0.10 0.01 0.08 -0.04 1.87 2.02 1yduA4 LYS 150 HB3 0.05 -0.03 -0.04 -0.04 1.79 1.72 1yduA4 LYS 150 HG2 0.04 -0.15 -0.28 -0.04 1.46 1.03 1yduA4 LYS 150 HG3 0.05 0.05 0.01 -0.04 1.46 1.53 1yduA4 LYS 150 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.63 1yduA4 LYS 150 HD3 0.03 -0.01 -0.06 -0.04 1.68 1.60 1yduA4 LYS 150 HE2 0.03 0.00 0.09 -0.04 2.99 3.07 1yduA4 LYS 150 HE3 0.02 0.12 -0.16 -0.04 2.99 2.94 1yduA4 LYS 151 H 0.14 0.55 0.21 -0.55 8.42 8.76 1yduA4 LYS 151 HA 0.00 0.16 0.77 -0.75 4.32 4.49 1yduA4 LYS 151 HB2 -0.19 -0.08 -0.01 -0.04 1.87 1.55 1yduA4 LYS 151 HB3 -0.31 0.07 0.12 -0.04 1.79 1.62 1yduA4 LYS 151 HG2 -0.03 0.01 -0.48 -0.04 1.46 0.92 1yduA4 LYS 151 HG3 -0.15 -0.04 -0.03 -0.04 1.46 1.19 1yduA4 LYS 151 HD2 -0.11 -0.02 0.10 -0.04 1.69 1.62 1yduA4 LYS 151 HD3 -0.04 0.09 0.21 -0.04 1.68 1.90 1yduA4 LYS 151 HE2 -0.05 -0.05 0.02 -0.04 2.99 2.88 1yduA4 LYS 151 HE3 -0.03 -0.03 0.05 -0.04 2.99 2.94 1yduA4 SER 152 H -0.04 0.25 0.24 -0.55 8.46 8.36 1yduA4 SER 152 HA 0.18 -0.06 0.80 -0.75 4.49 4.65 1yduA4 SER 152 HB2 -0.01 0.09 0.18 -0.04 3.95 4.17 1yduA4 SER 152 HB3 0.18 0.09 0.06 -0.04 3.93 4.22 1yduA4 ARG 153 H 0.05 0.34 0.18 -0.55 8.46 8.48 1yduA4 ARG 153 HA -0.03 0.18 0.93 -0.75 4.34 4.67 1yduA4 ARG 153 HB2 0.20 -0.05 -0.19 -0.04 1.90 1.82 1yduA4 ARG 153 HB3 0.18 0.05 -0.07 -0.04 1.80 1.93 1yduA4 ARG 153 HG2 0.19 -0.06 0.06 -0.04 1.67 1.81 1yduA4 ARG 153 HG3 0.08 0.08 0.06 -0.04 1.67 1.85 1yduA4 ARG 153 HD2 -0.11 -0.00 0.03 -0.04 3.22 3.10 1yduA4 ARG 153 HD3 0.05 0.07 0.12 -0.04 3.22 3.42 1yduA4 SER 154 H 0.01 0.17 0.15 -0.55 8.46 8.25 1yduA4 SER 154 HA -0.03 0.11 0.70 -0.75 4.49 4.52 1yduA4 SER 154 HB2 -0.00 -0.03 0.16 -0.04 3.95 4.03 1yduA4 SER 154 HB3 -0.03 -0.03 0.09 -0.04 3.93 3.92 1yduA4 ARG 155 H -0.03 0.21 0.30 -0.55 8.46 8.38 1yduA4 ARG 155 HA -0.00 0.16 0.61 -0.75 4.34 4.35 1yduA4 ARG 155 HB2 -0.03 -0.04 0.15 -0.04 1.90 1.95 1yduA4 ARG 155 HB3 -0.04 -0.08 0.14 -0.04 1.80 1.78 1yduA4 ARG 155 HG2 -0.02 0.04 -0.22 -0.04 1.67 1.43 1yduA4 ARG 155 HG3 -0.03 0.28 0.01 -0.04 1.67 1.90 1yduA4 ARG 155 HD2 -0.04 -0.01 -0.08 -0.04 3.22 3.05 1yduA4 ARG 155 HD3 -0.04 -0.11 -0.22 -0.04 3.22 2.81 1yduA4 ASP 156 H -0.04 -0.06 -0.11 -0.55 8.40 7.64 1yduA4 ASP 156 HA -0.07 0.11 0.18 -0.75 4.63 4.09 1yduA4 ASP 156 HB2 -0.05 -0.01 0.08 -0.04 2.71 2.69 1yduA4 ASP 156 HB3 -0.05 -0.11 0.05 -0.04 2.70 2.55 1yduA4 ALA 157 H -0.05 -0.01 -0.33 -0.55 8.40 7.46 1yduA4 ALA 157 HA -0.22 0.06 0.35 -0.75 4.34 3.78 1yduA4 ALA 157 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.39 1yduA4 TYR 158 H -0.00 -0.09 -0.17 -0.55 8.29 7.48 1yduA4 TYR 158 HA -0.20 0.17 0.72 -0.75 4.56 4.49 1yduA4 TYR 158 HB2 -0.23 -0.10 -0.18 -0.04 3.06 2.52 1yduA4 TYR 158 HB3 -0.54 0.10 -0.01 -0.04 2.98 2.49 1yduA4 TYR 158 HD2 -0.31 -0.02 -0.06 -0.04 7.15 6.72 1yduA4 TYR 158 HE2 -0.12 -0.06 -0.02 -0.04 6.85 6.61 1yduA4 GLY 159 H 0.04 -0.05 0.02 -0.55 8.43 7.90 1yduA4 GLY 159 HA2 0.01 -0.14 0.53 -0.51 4.01 3.90 1yduA4 GLY 159 HA3 0.01 0.61 0.72 -0.51 4.01 4.84 1yduA4 VAL 160 H 0.04 0.46 -0.22 -0.55 8.24 7.96 1yduA4 VAL 160 HA 0.10 0.10 1.03 -0.75 4.13 4.61 1yduA4 VAL 160 HB -0.01 0.54 0.10 -0.04 2.12 2.72 1yduA4 VAL 160 HG13 0.00 -0.03 -0.17 -0.04 0.97 0.73 1yduA4 VAL 160 HG23 -0.00 -0.04 -0.15 -0.04 0.95 0.71 1yduA4 GLN 161 H 0.12 0.12 0.01 -0.55 8.47 8.18 1yduA4 GLN 161 HA 0.26 0.14 0.71 -0.75 4.36 4.72 1yduA4 GLN 161 HB2 0.08 -0.05 0.19 -0.04 2.15 2.33 1yduA4 GLN 161 HB3 0.12 0.06 0.05 -0.04 2.02 2.20 1yduA4 GLN 161 HG2 0.20 0.03 -0.10 -0.04 2.40 2.49 1yduA4 GLN 161 HG3 0.11 0.08 -0.07 -0.04 2.39 2.46 1yduA4 GLN 161 HE21 0.13 0.07 0.01 -0.04 6.97 7.14 1yduA4 GLN 161 HE22 0.05 -0.02 0.04 -0.04 7.69 7.72 1yduA4 ARG 162 H 0.13 0.27 0.21 -0.55 8.46 8.52 1yduA4 ARG 162 HA -0.10 0.05 0.52 -0.75 4.34 4.05 1yduA4 ARG 162 HB2 -0.73 0.07 0.16 -0.04 1.90 1.36 1yduA4 ARG 162 HB3 -0.47 -0.15 0.00 -0.04 1.80 1.15 1yduA4 ARG 162 HG2 -0.06 0.27 -0.11 -0.04 1.67 1.74 1yduA4 ARG 162 HG3 -0.24 -0.00 -0.05 -0.04 1.67 1.33 1yduA4 ARG 162 HD2 -0.22 -0.10 -0.12 -0.04 3.22 2.74 1yduA4 ARG 162 HD3 -0.15 -0.04 -0.14 -0.04 3.22 2.84 1yduA4 ASN 163 H -0.14 0.16 0.09 -0.55 8.53 8.09 1yduA4 ASN 163 HA -0.24 0.18 0.55 -0.75 4.76 4.50 1yduA4 ASN 163 HB2 -0.05 -0.07 0.06 -0.04 2.88 2.78 1yduA4 ASN 163 HB3 -0.16 0.01 0.18 -0.04 2.79 2.77 1yduA4 ASN 163 HD21 -0.01 -0.01 -0.14 -0.04 7.03 6.84 1yduA4 ASN 163 HD22 -0.01 0.02 -0.15 -0.04 7.74 7.55 1yduA4 GLY 164 H -0.31 0.13 -0.06 -0.55 8.43 7.65 1yduA4 GLY 164 HA2 -0.10 0.26 0.62 -0.51 4.01 4.28 1yduA4 GLY 164 HA3 -0.16 -0.01 0.11 -0.51 4.01 3.44 1yduA4 LEU 165 H -0.09 0.21 0.17 -0.55 8.37 8.12 1yduA4 LEU 165 HA -0.35 0.21 0.94 -0.75 4.35 4.40 1yduA4 LEU 165 HB2 0.06 -0.03 0.14 -0.04 1.64 1.77 1yduA4 LEU 165 HB3 0.06 0.05 -0.04 -0.04 1.64 1.67 1yduA4 LEU 165 HG 0.21 -0.00 -0.04 -0.04 1.64 1.76 1yduA4 LEU 165 HD13 -0.83 0.04 -0.15 -0.04 0.93 -0.04 1yduA4 LEU 165 HD23 -0.06 -0.03 -0.08 -0.04 0.89 0.68 1yduA4 ARG 166 H -0.22 0.29 -0.01 -0.55 8.46 7.97 1yduA4 ARG 166 HA -0.04 0.05 0.35 -0.75 4.34 3.95 1yduA4 ARG 166 HB2 -0.08 0.10 0.00 -0.04 1.90 1.88 1yduA4 ARG 166 HB3 -0.05 -0.05 -0.15 -0.04 1.80 1.51 1yduA4 ARG 166 HG2 -0.14 -0.02 -0.17 -0.04 1.67 1.30 1yduA4 ARG 166 HG3 -0.25 0.01 -0.09 -0.04 1.67 1.30 1yduA4 ARG 166 HD2 -0.19 0.26 -0.09 -0.04 3.22 3.16 1yduA4 ARG 166 HD3 -0.11 -0.09 -0.11 -0.04 3.22 2.87 1yduA4 VAL 167 H 0.04 0.28 0.06 -0.55 8.24 8.07 1yduA4 VAL 167 HA 0.13 0.08 0.45 -0.75 4.13 4.04 1yduA4 VAL 167 HB 0.06 -0.06 0.28 -0.04 2.12 2.36 1yduA4 VAL 167 HG13 0.07 0.00 -0.03 -0.04 0.97 0.97 1yduA4 VAL 167 HG23 0.09 0.05 0.07 -0.04 0.95 1.12 1yduA4 ASP 168 H 0.11 0.34 0.27 -0.55 8.40 8.57 1yduA4 ASP 168 HA 0.05 0.01 0.35 -0.75 4.63 4.29 1yduA4 ASP 168 HB2 0.04 0.32 0.10 -0.04 2.71 3.13 1yduA4 ASP 168 HB3 0.04 -0.14 -0.33 -0.04 2.70 2.23 1yduA4 LYS 169 H 0.09 0.42 0.18 -0.55 8.42 8.56 1yduA4 LYS 169 HA 0.13 0.14 0.71 -0.75 4.32 4.55 1yduA4 LYS 169 HB2 0.10 -0.21 0.13 -0.04 1.87 1.86 1yduA4 LYS 169 HB3 0.07 0.12 -0.23 -0.04 1.79 1.71 1yduA4 LYS 169 HG2 0.04 -0.05 -0.24 -0.04 1.46 1.17 1yduA4 LYS 169 HG3 0.02 0.15 -0.24 -0.04 1.46 1.35 1yduA4 LYS 169 HD2 0.03 0.04 -0.07 -0.04 1.69 1.65 1yduA4 LYS 169 HD3 0.01 -0.03 -0.09 -0.04 1.68 1.52 1yduA4 LYS 169 HE2 -0.02 0.09 -0.08 -0.04 2.99 2.94 1yduA4 LYS 169 HE3 0.06 -0.12 -0.01 -0.04 2.99 2.88 1yduA4 PHE 170 H 0.23 0.11 0.05 -0.55 8.34 8.18 1yduA4 PHE 170 HA 0.07 0.29 0.79 -0.75 4.62 5.02 1yduA4 PHE 170 HB2 0.20 0.04 -0.03 -0.04 3.15 3.31 1yduA4 PHE 170 HB3 0.07 -0.02 0.07 -0.04 3.06 3.14 1yduA4 PHE 170 HD2 0.09 -0.00 0.02 -0.04 7.28 7.34 1yduA4 PHE 170 HE2 -0.16 -0.01 0.02 -0.04 7.38 7.18 1yduA4 PHE 170 HZ -0.10 0.00 0.06 -0.04 7.32 7.25