============================================================================= 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 -12.905 -13.478 -56.282 -99.200 -91.000 TYR 11 0.840 -13.281 -16.540 -40.097 -99.200 -91.000 TRP 12 1.040 -21.115 -16.661 -39.131 -99.200 -91.000 TRP6 12 1.020 -21.508 -15.982 -36.902 -99.200 -91.000 PHE 21 1.000 -17.155 3.520 -30.375 -99.200 -91.000 TRP 41 1.040 12.061 8.942 -14.153 -99.200 -91.000 TRP6 41 1.020 12.714 10.171 -16.055 -99.200 -91.000 TYR 61 0.840 -8.948 6.036 -8.816 -99.200 -91.000 PHE 68 1.000 -1.648 -11.085 4.208 -99.200 -91.000 TYR 75 0.840 -5.844 2.991 -11.116 -99.200 -91.000 PHE 77 1.000 -5.787 3.408 -16.725 -99.200 -91.000 TYR 96 0.840 5.187 -24.236 3.873 -99.200 -91.000 PHE 104 1.000 1.099 -10.948 -6.973 -99.200 -91.000 HIS 111 0.900 -5.496 -7.243 -21.261 -99.200 -91.000 TRP 130 1.040 4.269 -25.206 -14.117 -99.200 -91.000 TRP6 130 1.020 5.339 -23.736 -12.614 -99.200 -91.000 TYR 144 0.840 -16.806 -14.716 -9.033 -99.200 -91.000 PHE 145 1.000 -6.254 -17.763 -7.161 -99.200 -91.000 TYR 158 0.840 -6.074 -12.665 6.122 -99.200 -91.000 PHE 170 1.000 10.223 -6.132 11.334 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yduA9 SER 1 HA 0.00 -0.13 0.23 -0.75 4.49 3.84 1yduA9 SER 1 HB2 0.01 -0.01 0.04 -0.04 3.95 3.95 1yduA9 SER 1 HB3 0.01 -0.04 -0.02 -0.04 3.93 3.83 1yduA9 ASP 2 H 0.01 0.02 0.09 -0.55 8.40 7.96 1yduA9 ASP 2 HA 0.02 -0.04 0.35 -0.75 4.63 4.20 1yduA9 ASP 2 HB2 0.02 0.30 0.06 -0.04 2.71 3.05 1yduA9 ASP 2 HB3 0.02 -0.18 0.23 -0.04 2.70 2.73 1yduA9 GLN 3 H 0.04 0.11 0.16 -0.55 8.47 8.23 1yduA9 GLN 3 HA 0.08 0.00 0.30 -0.75 4.36 3.99 1yduA9 GLN 3 HB2 0.06 0.28 -0.10 -0.04 2.15 2.35 1yduA9 GLN 3 HB3 0.11 -0.04 0.17 -0.04 2.02 2.21 1yduA9 GLN 3 HG2 0.04 -0.05 0.03 -0.04 2.40 2.38 1yduA9 GLN 3 HG3 0.04 0.01 -0.16 -0.04 2.39 2.23 1yduA9 GLN 3 HE21 0.03 0.19 -0.07 -0.04 6.97 7.07 1yduA9 GLN 3 HE22 0.03 -0.05 -0.02 -0.04 7.69 7.60 1yduA9 ILE 4 H 0.05 -0.09 -0.45 -0.55 8.25 7.21 1yduA9 ILE 4 HA -0.05 0.17 0.57 -0.75 4.18 4.12 1yduA9 ILE 4 HB -0.02 0.08 -0.05 -0.04 1.89 1.86 1yduA9 ILE 4 HG12 -0.07 0.02 -0.17 -0.04 1.49 1.22 1yduA9 ILE 4 HG13 -0.14 0.03 0.06 -0.04 1.21 1.12 1yduA9 ILE 4 HG23 0.01 -0.04 -0.04 -0.04 0.93 0.82 1yduA9 ILE 4 HD13 -0.04 -0.01 -0.04 -0.04 0.88 0.75 1yduA9 PHE 5 H -0.39 0.29 0.25 -0.55 8.34 7.94 1yduA9 PHE 5 HA 0.00 0.13 0.64 -0.75 4.62 4.64 1yduA9 PHE 5 HB2 0.00 -0.05 0.02 -0.04 3.15 3.08 1yduA9 PHE 5 HB3 0.00 0.10 -0.22 -0.04 3.06 2.90 1yduA9 PHE 5 HD2 0.01 0.09 -0.20 -0.04 7.28 7.14 1yduA9 PHE 5 HE2 0.01 0.02 -0.02 -0.04 7.38 7.35 1yduA9 PHE 5 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 1yduA9 ASN 6 H 0.18 0.24 0.05 -0.55 8.53 8.47 1yduA9 ASN 6 HA 0.02 0.08 0.55 -0.75 4.76 4.66 1yduA9 ASN 6 HB2 0.01 -0.03 0.05 -0.04 2.88 2.87 1yduA9 ASN 6 HB3 -0.04 0.12 -0.09 -0.04 2.79 2.74 1yduA9 ASN 6 HD21 0.03 -0.03 -0.08 -0.04 7.03 6.91 1yduA9 ASN 6 HD22 0.02 0.01 0.02 -0.04 7.74 7.75 1yduA9 LYS 7 H 0.16 0.21 -0.07 -0.55 8.42 8.16 1yduA9 LYS 7 HA 0.07 0.01 0.26 -0.75 4.32 3.91 1yduA9 LYS 7 HB2 0.06 0.03 0.12 -0.04 1.87 2.04 1yduA9 LYS 7 HB3 0.08 0.15 0.21 -0.04 1.79 2.19 1yduA9 LYS 7 HG2 0.09 0.00 0.09 -0.04 1.46 1.60 1yduA9 LYS 7 HG3 0.04 0.02 0.01 -0.04 1.46 1.49 1yduA9 LYS 7 HD2 0.12 0.01 -0.18 -0.04 1.69 1.60 1yduA9 LYS 7 HD3 0.29 -0.08 -0.12 -0.04 1.68 1.73 1yduA9 LYS 7 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 1yduA9 LYS 7 HE3 -0.05 0.02 -0.03 -0.04 2.99 2.90 1yduA9 VAL 8 H 0.06 0.11 0.07 -0.55 8.24 7.94 1yduA9 VAL 8 HA 0.08 0.14 0.67 -0.75 4.13 4.26 1yduA9 VAL 8 HB 0.05 0.02 0.09 -0.04 2.12 2.23 1yduA9 VAL 8 HG13 0.06 -0.01 -0.04 -0.04 0.97 0.93 1yduA9 VAL 8 HG23 0.05 0.03 -0.04 -0.04 0.95 0.95 1yduA9 GLY 9 H 0.08 0.15 0.09 -0.55 8.43 8.21 1yduA9 GLY 9 HA2 0.14 0.14 0.41 -0.51 4.01 4.18 1yduA9 GLY 9 HA3 0.12 0.06 0.35 -0.51 4.01 4.03 1yduA9 SER 10 H 0.13 0.58 0.04 -0.55 8.46 8.66 1yduA9 SER 10 HA 0.18 0.12 0.59 -0.75 4.49 4.63 1yduA9 SER 10 HB2 0.09 -0.02 0.02 -0.04 3.95 4.00 1yduA9 SER 10 HB3 0.10 0.00 0.07 -0.04 3.93 4.07 1yduA9 TYR 11 H 0.21 0.07 -0.02 -0.55 8.29 8.00 1yduA9 TYR 11 HA -0.11 0.12 0.66 -0.75 4.56 4.47 1yduA9 TYR 11 HB2 -0.02 -0.01 0.08 -0.04 3.06 3.06 1yduA9 TYR 11 HB3 0.01 -0.01 0.16 -0.04 2.98 3.10 1yduA9 TYR 11 HD2 -0.05 -0.01 -0.04 -0.04 7.15 7.01 1yduA9 TYR 11 HE2 -0.05 -0.01 -0.07 -0.04 6.85 6.68 1yduA9 TRP 12 H -0.51 0.28 0.16 -0.55 7.97 7.35 1yduA9 TRP 12 HA -0.11 0.20 0.91 -0.75 4.62 4.86 1yduA9 TRP 12 HB2 -0.06 -0.00 -0.01 -0.04 3.23 3.12 1yduA9 TRP 12 HB3 -0.04 0.10 -0.10 -0.04 3.23 3.15 1yduA9 TRP 12 HD1 -0.02 0.17 0.00 -0.04 7.22 7.33 1yduA9 TRP 12 HE1 -0.02 -0.02 0.03 -0.04 10.20 10.15 1yduA9 TRP 12 HE3 -0.08 0.02 -0.52 -0.04 7.59 6.97 1yduA9 TRP 12 HZ2 -0.03 -0.00 -0.01 -0.04 7.44 7.36 1yduA9 TRP 12 HZ3 -0.05 -0.09 -0.15 -0.04 7.13 6.80 1yduA9 TRP 12 HH2 -0.03 -0.01 -0.03 -0.04 7.19 7.07 1yduA9 LEU 13 H 0.14 0.33 0.15 -0.55 8.37 8.44 1yduA9 LEU 13 HA -0.11 0.10 0.59 -0.75 4.35 4.17 1yduA9 LEU 13 HB2 -0.11 -0.04 0.06 -0.04 1.64 1.50 1yduA9 LEU 13 HB3 -0.42 0.08 -0.20 -0.04 1.64 1.05 1yduA9 LEU 13 HG 0.02 0.02 -0.20 -0.04 1.64 1.44 1yduA9 LEU 13 HD13 0.05 0.00 -0.07 -0.04 0.93 0.87 1yduA9 LEU 13 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.75 1yduA9 GLY 14 H 0.07 0.10 0.07 -0.55 8.43 8.12 1yduA9 GLY 14 HA2 0.07 0.07 0.27 -0.51 4.01 3.91 1yduA9 GLY 14 HA3 0.08 0.20 0.67 -0.51 4.01 4.45 1yduA9 GLN 15 H 0.14 0.07 0.06 -0.55 8.47 8.20 1yduA9 GLN 15 HA 0.08 0.10 0.72 -0.75 4.36 4.51 1yduA9 GLN 15 HB2 0.30 0.00 0.05 -0.04 2.15 2.46 1yduA9 GLN 15 HB3 0.12 0.01 0.14 -0.04 2.02 2.25 1yduA9 GLN 15 HG2 0.04 0.04 -0.24 -0.04 2.40 2.20 1yduA9 GLN 15 HG3 0.02 -0.01 0.00 -0.04 2.39 2.36 1yduA9 GLN 15 HE21 0.02 0.00 -0.05 -0.04 6.97 6.90 1yduA9 GLN 15 HE22 0.04 0.00 -0.02 -0.04 7.69 7.67 1yduA9 LYS 16 H 0.01 0.14 0.09 -0.55 8.42 8.11 1yduA9 LYS 16 HA 0.01 -0.01 0.33 -0.75 4.32 3.89 1yduA9 LYS 16 HB2 0.00 -0.03 -0.02 -0.04 1.87 1.77 1yduA9 LYS 16 HB3 0.01 0.23 0.17 -0.04 1.79 2.16 1yduA9 LYS 16 HG2 -0.00 0.01 0.03 -0.04 1.46 1.45 1yduA9 LYS 16 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 1yduA9 LYS 16 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 1yduA9 LYS 16 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 1yduA9 LYS 16 HE2 0.01 -0.04 -0.15 -0.04 2.99 2.77 1yduA9 LYS 16 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1yduA9 ALA 17 H 0.02 0.17 -0.09 -0.55 8.40 7.95 1yduA9 ALA 17 HA 0.04 0.19 0.76 -0.75 4.34 4.58 1yduA9 ALA 17 HB3 0.05 0.01 -0.06 -0.04 1.41 1.37 1yduA9 ASN 18 H 0.04 0.27 -0.20 -0.55 8.53 8.09 1yduA9 ASN 18 HA 0.04 0.20 0.76 -0.75 4.76 5.01 1yduA9 ASN 18 HB2 0.04 0.00 0.13 -0.04 2.88 3.01 1yduA9 ASN 18 HB3 0.04 0.04 0.05 -0.04 2.79 2.88 1yduA9 ASN 18 HD21 0.02 0.02 0.02 -0.04 7.03 7.05 1yduA9 ASN 18 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 1yduA9 LYS 19 H 0.07 0.22 -0.14 -0.55 8.42 8.01 1yduA9 LYS 19 HA 0.27 0.13 0.71 -0.75 4.32 4.67 1yduA9 LYS 19 HB2 0.06 0.01 0.18 -0.04 1.87 2.09 1yduA9 LYS 19 HB3 0.13 0.04 0.06 -0.04 1.79 1.98 1yduA9 LYS 19 HG2 0.17 0.03 -0.07 -0.04 1.46 1.56 1yduA9 LYS 19 HG3 0.09 -0.04 -0.07 -0.04 1.46 1.40 1yduA9 LYS 19 HD2 0.13 0.02 -0.00 -0.04 1.69 1.80 1yduA9 LYS 19 HD3 0.08 0.01 -0.02 -0.04 1.68 1.71 1yduA9 LYS 19 HE2 0.05 -0.00 0.00 -0.04 2.99 3.00 1yduA9 LYS 19 HE3 0.04 0.00 0.03 -0.04 2.99 3.02 1yduA9 GLN 20 H 0.25 0.44 0.02 -0.55 8.47 8.63 1yduA9 GLN 20 HA -0.01 0.12 0.56 -0.75 4.36 4.27 1yduA9 GLN 20 HB2 0.03 -0.01 0.04 -0.04 2.15 2.17 1yduA9 GLN 20 HB3 0.03 0.07 -0.08 -0.04 2.02 2.00 1yduA9 GLN 20 HG2 0.07 -0.02 -0.25 -0.04 2.40 2.16 1yduA9 GLN 20 HG3 0.08 0.01 0.12 -0.04 2.39 2.55 1yduA9 GLN 20 HE21 0.04 0.01 0.01 -0.04 6.97 6.98 1yduA9 GLN 20 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 1yduA9 PHE 21 H -0.23 0.38 0.09 -0.55 8.34 8.02 1yduA9 PHE 21 HA 0.01 0.08 0.49 -0.75 4.62 4.44 1yduA9 PHE 21 HB2 0.01 -0.06 0.01 -0.04 3.15 3.06 1yduA9 PHE 21 HB3 0.01 0.13 -0.11 -0.04 3.06 3.05 1yduA9 PHE 21 HD2 0.01 -0.08 -0.32 -0.04 7.28 6.85 1yduA9 PHE 21 HE2 0.01 0.00 -0.06 -0.04 7.38 7.29 1yduA9 PHE 21 HZ 0.01 0.02 -0.04 -0.04 7.32 7.27 1yduA9 ASP 22 H 0.15 0.09 0.07 -0.55 8.40 8.15 1yduA9 ASP 22 HA -0.08 0.28 0.94 -0.75 4.63 5.01 1yduA9 ASP 22 HB2 0.01 0.03 -0.03 -0.04 2.71 2.67 1yduA9 ASP 22 HB3 0.05 -0.09 0.11 -0.04 2.70 2.72 1yduA9 SER 23 H 0.11 0.08 0.05 -0.55 8.46 8.15 1yduA9 SER 23 HA 0.09 0.02 0.39 -0.75 4.49 4.24 1yduA9 SER 23 HB2 0.25 -0.06 -0.11 -0.04 3.95 3.98 1yduA9 SER 23 HB3 0.25 0.19 0.17 -0.04 3.93 4.50 1yduA9 VAL 24 H 0.08 0.82 0.04 -0.55 8.24 8.63 1yduA9 VAL 24 HA 0.05 0.17 0.99 -0.75 4.13 4.58 1yduA9 VAL 24 HB 0.07 0.01 -0.01 -0.04 2.12 2.14 1yduA9 VAL 24 HG13 0.06 0.01 0.13 -0.04 0.97 1.13 1yduA9 VAL 24 HG23 0.04 -0.01 -0.08 -0.04 0.95 0.85 1yduA9 GLY 25 H 0.03 0.41 0.03 -0.55 8.43 8.35 1yduA9 GLY 25 HA2 0.01 0.02 0.27 -0.51 4.01 3.80 1yduA9 GLY 25 HA3 0.01 0.07 0.29 -0.51 4.01 3.86 1yduA9 ASN 26 H 0.01 0.11 0.07 -0.55 8.53 8.17 1yduA9 ASN 26 HA 0.01 -0.01 0.38 -0.75 4.76 4.38 1yduA9 ASN 26 HB2 0.01 -0.04 -0.04 -0.04 2.88 2.77 1yduA9 ASN 26 HB3 0.01 0.17 0.21 -0.04 2.79 3.14 1yduA9 ASN 26 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 1yduA9 ASN 26 HD22 0.01 -0.01 -0.10 -0.04 7.74 7.60 1yduA9 ASP 27 H 0.01 0.07 0.05 -0.55 8.40 7.99 1yduA9 ASP 27 HA 0.02 0.18 0.57 -0.75 4.63 4.64 1yduA9 ASP 27 HB2 0.01 0.02 -0.03 -0.04 2.71 2.67 1yduA9 ASP 27 HB3 0.01 -0.01 -0.05 -0.04 2.70 2.62 1yduA9 LEU 28 H 0.01 0.30 0.03 -0.55 8.37 8.17 1yduA9 LEU 28 HA 0.01 0.07 0.37 -0.75 4.35 4.04 1yduA9 LEU 28 HB2 0.01 0.08 -0.05 -0.04 1.64 1.63 1yduA9 LEU 28 HB3 0.01 0.03 0.14 -0.04 1.64 1.78 1yduA9 LEU 28 HG 0.01 -0.05 -0.18 -0.04 1.64 1.38 1yduA9 LEU 28 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.89 1yduA9 LEU 28 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 1yduA9 ASN 29 H 0.01 0.23 -0.10 -0.55 8.53 8.12 1yduA9 ASN 29 HA 0.01 0.18 0.83 -0.75 4.76 5.03 1yduA9 ASN 29 HB2 0.02 -0.00 0.14 -0.04 2.88 2.99 1yduA9 ASN 29 HB3 0.02 0.00 0.05 -0.04 2.79 2.82 1yduA9 ASN 29 HD21 0.02 -0.05 -0.15 -0.04 7.03 6.80 1yduA9 ASN 29 HD22 0.02 0.06 -0.11 -0.04 7.74 7.67 1yduA9 SER 30 H 0.01 0.28 -0.18 -0.55 8.46 8.02 1yduA9 SER 30 HA 0.01 0.13 0.55 -0.75 4.49 4.43 1yduA9 SER 30 HB2 0.01 0.04 -0.19 -0.04 3.95 3.76 1yduA9 SER 30 HB3 0.01 0.01 0.07 -0.04 3.93 3.98 1yduA9 VAL 31 H 0.01 0.12 -0.15 -0.55 8.24 7.67 1yduA9 VAL 31 HA 0.01 0.24 0.73 -0.75 4.13 4.35 1yduA9 VAL 31 HB 0.01 -0.11 0.14 -0.04 2.12 2.12 1yduA9 VAL 31 HG13 0.01 0.02 -0.06 -0.04 0.97 0.90 1yduA9 VAL 31 HG23 0.01 0.00 -0.11 -0.04 0.95 0.81 1yduA9 SER 32 H 0.01 0.13 0.08 -0.55 8.46 8.13 1yduA9 SER 32 HA 0.01 0.21 0.82 -0.75 4.49 4.77 1yduA9 SER 32 HB2 0.01 -0.01 0.18 -0.04 3.95 4.09 1yduA9 SER 32 HB3 0.01 0.05 -0.01 -0.04 3.93 3.94 1yduA9 THR 33 H 0.00 0.27 -0.03 -0.55 8.28 7.97 1yduA9 THR 33 HA 0.00 0.14 0.72 -0.75 4.39 4.50 1yduA9 THR 33 HB 0.00 0.01 0.05 -0.04 4.32 4.35 1yduA9 THR 33 HG23 0.00 0.02 -0.08 -0.04 1.22 1.12 1yduA9 SER 34 H 0.00 0.52 0.13 -0.55 8.46 8.57 1yduA9 SER 34 HA -0.00 0.16 0.82 -0.75 4.49 4.72 1yduA9 SER 34 HB2 0.00 0.03 -0.00 -0.04 3.95 3.94 1yduA9 SER 34 HB3 -0.00 0.00 -0.11 -0.04 3.93 3.78 1yduA9 ILE 35 H -0.01 0.21 0.04 -0.55 8.25 7.94 1yduA9 ILE 35 HA -0.00 0.12 0.77 -0.75 4.18 4.32 1yduA9 ILE 35 HB -0.01 0.02 0.17 -0.04 1.89 2.03 1yduA9 ILE 35 HG12 -0.00 -0.01 -0.09 -0.04 1.49 1.34 1yduA9 ILE 35 HG13 -0.00 0.03 -0.01 -0.04 1.21 1.19 1yduA9 ILE 35 HG23 -0.00 0.01 -0.07 -0.04 0.93 0.83 1yduA9 ILE 35 HD13 0.00 0.02 -0.11 -0.04 0.88 0.75 1yduA9 GLU 36 H 0.00 0.22 0.14 -0.55 8.60 8.41 1yduA9 GLU 36 HA 0.00 0.01 0.39 -0.75 4.29 3.94 1yduA9 GLU 36 HB2 -0.02 0.22 0.10 -0.04 2.09 2.34 1yduA9 GLU 36 HB3 -0.02 0.02 -0.04 -0.04 1.99 1.92 1yduA9 GLU 36 HG2 -0.00 -0.00 0.01 -0.04 2.34 2.30 1yduA9 GLU 36 HG3 -0.00 -0.09 -0.23 -0.04 2.34 1.98 1yduA9 GLY 37 H -0.02 0.82 0.25 -0.55 8.43 8.94 1yduA9 GLY 37 HA2 -0.02 0.01 0.17 -0.51 4.01 3.67 1yduA9 GLY 37 HA3 -0.02 0.12 0.81 -0.51 4.01 4.41 1yduA9 GLY 38 H -0.04 0.15 0.12 -0.55 8.43 8.11 1yduA9 GLY 38 HA2 -0.08 0.27 0.93 -0.51 4.01 4.62 1yduA9 GLY 38 HA3 -0.06 0.03 0.32 -0.51 4.01 3.79 1yduA9 THR 39 H -0.06 0.07 -0.11 -0.55 8.28 7.64 1yduA9 THR 39 HA -0.14 0.23 0.98 -0.75 4.39 4.71 1yduA9 THR 39 HB -0.03 0.02 -0.13 -0.04 4.32 4.14 1yduA9 THR 39 HG23 -0.03 0.00 -0.13 -0.04 1.22 1.02 1yduA9 LYS 40 H -0.35 0.24 0.08 -0.55 8.42 7.83 1yduA9 LYS 40 HA -0.07 0.16 0.79 -0.75 4.32 4.45 1yduA9 LYS 40 HB2 -1.21 -0.02 0.10 -0.04 1.87 0.71 1yduA9 LYS 40 HB3 -0.27 0.00 0.01 -0.04 1.79 1.50 1yduA9 LYS 40 HG2 -0.18 0.02 -0.08 -0.04 1.46 1.18 1yduA9 LYS 40 HG3 -0.35 0.02 -0.13 -0.04 1.46 0.96 1yduA9 LYS 40 HD2 -0.71 0.00 -0.01 -0.04 1.69 0.94 1yduA9 LYS 40 HD3 -0.28 -0.01 -0.02 -0.04 1.68 1.33 1yduA9 LYS 40 HE2 -0.12 -0.00 -0.04 -0.04 2.99 2.79 1yduA9 LYS 40 HE3 -0.20 0.03 -0.03 -0.04 2.99 2.75 1yduA9 TRP 41 H -0.48 0.25 0.22 -0.55 7.97 7.42 1yduA9 TRP 41 HA -0.01 0.13 0.33 -0.75 4.62 4.32 1yduA9 TRP 41 HB2 -0.01 -0.02 0.02 -0.04 3.23 3.18 1yduA9 TRP 41 HB3 -0.01 0.15 -0.06 -0.04 3.23 3.27 1yduA9 TRP 41 HD1 -0.00 -0.07 -0.34 -0.04 7.22 6.76 1yduA9 TRP 41 HE1 -0.00 0.01 -0.06 -0.04 10.20 10.11 1yduA9 TRP 41 HE3 -0.01 0.11 -0.27 -0.04 7.59 7.38 1yduA9 TRP 41 HZ2 -0.00 0.01 -0.03 -0.04 7.44 7.38 1yduA9 TRP 41 HZ3 -0.00 0.02 -0.05 -0.04 7.13 7.05 1yduA9 TRP 41 HH2 -0.00 0.02 -0.03 -0.04 7.19 7.13 1yduA9 LEU 42 H 0.24 0.24 0.01 -0.55 8.37 8.32 1yduA9 LEU 42 HA 0.09 0.19 0.94 -0.75 4.35 4.81 1yduA9 LEU 42 HB2 0.03 0.03 -0.21 -0.04 1.64 1.45 1yduA9 LEU 42 HB3 0.07 0.00 0.05 -0.04 1.64 1.72 1yduA9 LEU 42 HG 0.05 -0.04 -0.38 -0.04 1.64 1.23 1yduA9 LEU 42 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 1yduA9 LEU 42 HD23 0.02 0.00 -0.09 -0.04 0.89 0.78 1yduA9 VAL 43 H 0.20 0.21 0.04 -0.55 8.24 8.13 1yduA9 VAL 43 HA 0.10 0.13 0.80 -0.75 4.13 4.40 1yduA9 VAL 43 HB 0.13 0.01 0.12 -0.04 2.12 2.34 1yduA9 VAL 43 HG13 0.05 0.01 -0.16 -0.04 0.97 0.84 1yduA9 VAL 43 HG23 0.22 0.01 -0.05 -0.04 0.95 1.08 1yduA9 ASN 44 H 0.05 0.22 0.07 -0.55 8.53 8.32 1yduA9 ASN 44 HA 0.04 0.08 0.46 -0.75 4.76 4.58 1yduA9 ASN 44 HB2 0.04 0.07 0.04 -0.04 2.88 2.98 1yduA9 ASN 44 HB3 0.03 0.05 0.20 -0.04 2.79 3.04 1yduA9 ASN 44 HD21 0.03 0.11 0.04 -0.04 7.03 7.16 1yduA9 ASN 44 HD22 0.03 -0.10 0.05 -0.04 7.74 7.69 1yduA9 LYS 45 H 0.04 0.45 0.14 -0.55 8.42 8.48 1yduA9 LYS 45 HA 0.03 0.17 0.79 -0.75 4.32 4.56 1yduA9 LYS 45 HB2 0.03 0.01 -0.12 -0.04 1.87 1.75 1yduA9 LYS 45 HB3 0.03 0.03 0.15 -0.04 1.79 1.96 1yduA9 LYS 45 HG2 0.02 0.01 0.01 -0.04 1.46 1.46 1yduA9 LYS 45 HG3 0.02 0.01 0.03 -0.04 1.46 1.48 1yduA9 LYS 45 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 1yduA9 LYS 45 HD3 0.02 0.00 0.00 -0.04 1.68 1.66 1yduA9 LYS 45 HE2 0.02 0.02 -0.01 -0.04 2.99 2.97 1yduA9 LYS 45 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.91 1yduA9 ILE 46 H 0.02 0.12 -0.21 -0.55 8.25 7.63 1yduA9 ILE 46 HA 0.02 0.08 0.33 -0.75 4.18 3.85 1yduA9 ILE 46 HB 0.02 0.22 0.22 -0.04 1.89 2.31 1yduA9 ILE 46 HG12 0.01 -0.02 0.01 -0.04 1.49 1.46 1yduA9 ILE 46 HG13 0.02 0.11 -0.07 -0.04 1.21 1.23 1yduA9 ILE 46 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.77 1yduA9 ILE 46 HD13 0.01 -0.01 0.09 -0.04 0.88 0.93 1yduA9 LYS 47 H 0.03 0.03 0.02 -0.55 8.42 7.94 1yduA9 LYS 47 HA 0.03 0.07 0.33 -0.75 4.32 4.00 1yduA9 LYS 47 HB2 0.03 0.19 -0.02 -0.04 1.87 2.03 1yduA9 LYS 47 HB3 0.03 -0.01 0.11 -0.04 1.79 1.89 1yduA9 LYS 47 HG2 0.03 0.08 0.01 -0.04 1.46 1.54 1yduA9 LYS 47 HG3 0.03 -0.24 -0.25 -0.04 1.46 0.95 1yduA9 LYS 47 HD2 0.03 0.00 -0.10 -0.04 1.69 1.58 1yduA9 LYS 47 HD3 0.03 0.04 -0.04 -0.04 1.68 1.67 1yduA9 LYS 47 HE2 0.02 0.07 0.03 -0.04 2.99 3.07 1yduA9 LYS 47 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1yduA9 GLY 48 H 0.04 0.19 0.10 -0.55 8.43 8.21 1yduA9 GLY 48 HA2 0.03 0.19 0.43 -0.51 4.01 4.15 1yduA9 GLY 48 HA3 0.04 0.08 0.41 -0.51 4.01 4.02 1yduA9 LYS 49 H 0.03 0.32 -0.68 -0.55 8.42 7.53 1yduA9 LYS 49 HA 0.04 0.20 0.86 -0.75 4.32 4.67 1yduA9 LYS 49 HB2 0.04 -0.02 0.09 -0.04 1.87 1.94 1yduA9 LYS 49 HB3 0.04 -0.06 -0.00 -0.04 1.79 1.73 1yduA9 LYS 49 HG2 0.03 0.13 0.02 -0.04 1.46 1.59 1yduA9 LYS 49 HG3 0.02 0.02 -0.15 -0.04 1.46 1.30 1yduA9 LYS 49 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.61 1yduA9 LYS 49 HD3 0.03 -0.05 -0.03 -0.04 1.68 1.59 1yduA9 LYS 49 HE2 0.02 0.12 0.01 -0.04 2.99 3.09 1yduA9 LYS 49 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1yduA9 MET 50 H 0.02 0.19 -0.01 -0.55 8.47 8.13 1yduA9 MET 50 HA 0.02 0.12 0.89 -0.75 4.52 4.80 1yduA9 MET 50 HB2 0.02 0.01 0.08 -0.04 2.15 2.21 1yduA9 MET 50 HB3 0.01 0.05 -0.02 -0.04 2.03 2.04 1yduA9 MET 50 HG2 0.01 -0.01 0.01 -0.04 2.63 2.61 1yduA9 MET 50 HG3 0.01 0.01 0.01 -0.04 2.56 2.55 1yduA9 MET 50 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.06 1yduA9 GLN 51 H 0.02 0.12 0.09 -0.55 8.47 8.15 1yduA9 GLN 51 HA 0.02 0.11 0.52 -0.75 4.36 4.25 1yduA9 GLN 51 HB2 0.02 0.04 0.04 -0.04 2.15 2.21 1yduA9 GLN 51 HB3 0.02 0.05 0.06 -0.04 2.02 2.10 1yduA9 GLN 51 HG2 0.02 -0.03 0.14 -0.04 2.40 2.48 1yduA9 GLN 51 HG3 0.01 -0.01 0.01 -0.04 2.39 2.36 1yduA9 GLN 51 HE21 0.01 -0.02 0.04 -0.04 6.97 6.96 1yduA9 GLN 51 HE22 0.01 -0.00 0.01 -0.04 7.69 7.67 1yduA9 LYS 52 H 0.02 0.21 0.29 -0.55 8.42 8.38 1yduA9 LYS 52 HA 0.01 0.23 0.79 -0.75 4.32 4.60 1yduA9 LYS 52 HB2 0.02 -0.03 0.10 -0.04 1.87 1.91 1yduA9 LYS 52 HB3 0.01 -0.01 0.14 -0.04 1.79 1.89 1yduA9 LYS 52 HG2 0.01 0.04 -0.06 -0.04 1.46 1.41 1yduA9 LYS 52 HG3 0.02 0.16 -0.36 -0.04 1.46 1.23 1yduA9 LYS 52 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 1yduA9 LYS 52 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1yduA9 LYS 52 HE2 0.02 0.06 -0.08 -0.04 2.99 2.94 1yduA9 LYS 52 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.86 1yduA9 PRO 53 HA 0.01 0.14 0.61 -0.51 4.44 4.69 1yduA9 PRO 53 HB2 0.01 0.03 0.11 -0.04 2.28 2.39 1yduA9 PRO 53 HB3 0.01 0.06 0.13 -0.04 2.02 2.17 1yduA9 PRO 53 HG2 0.01 0.05 0.05 -0.04 2.03 2.09 1yduA9 PRO 53 HG3 0.01 0.07 0.04 -0.04 2.03 2.11 1yduA9 PRO 53 HD2 0.01 0.11 0.13 -0.04 3.68 3.89 1yduA9 PRO 53 HD3 0.01 0.17 0.21 -0.04 3.65 4.00 1yduA9 LEU 54 H 0.02 0.05 -0.66 -0.55 8.37 7.23 1yduA9 LEU 54 HA 0.01 0.13 0.60 -0.75 4.35 4.33 1yduA9 LEU 54 HB2 0.01 -0.02 0.05 -0.04 1.64 1.65 1yduA9 LEU 54 HB3 0.02 0.12 0.02 -0.04 1.64 1.76 1yduA9 LEU 54 HG 0.02 -0.06 -0.11 -0.04 1.64 1.45 1yduA9 LEU 54 HD13 -0.01 0.01 -0.00 -0.04 0.93 0.89 1yduA9 LEU 54 HD23 0.03 0.02 -0.07 -0.04 0.89 0.83 1yduA9 PRO 55 HA 0.04 0.20 0.41 -0.51 4.44 4.59 1yduA9 PRO 55 HB2 0.02 -0.14 0.12 -0.04 2.28 2.24 1yduA9 PRO 55 HB3 0.03 0.15 0.09 -0.04 2.02 2.24 1yduA9 PRO 55 HG2 0.03 0.05 0.16 -0.04 2.03 2.22 1yduA9 PRO 55 HG3 0.03 0.15 0.16 -0.04 2.03 2.33 1yduA9 PRO 55 HD2 0.02 0.24 -0.01 -0.04 3.68 3.89 1yduA9 PRO 55 HD3 0.03 0.08 0.12 -0.04 3.65 3.83 1yduA9 GLU 56 H 0.02 0.13 -0.46 -0.55 8.60 7.75 1yduA9 GLU 56 HA 0.02 0.13 0.44 -0.75 4.29 4.13 1yduA9 GLU 56 HB2 0.01 0.02 0.02 -0.04 2.09 2.10 1yduA9 GLU 56 HB3 0.01 0.01 0.04 -0.04 1.99 2.01 1yduA9 GLU 56 HG2 0.02 -0.03 -0.07 -0.04 2.34 2.21 1yduA9 GLU 56 HG3 0.02 0.05 -0.06 -0.04 2.34 2.31 1yduA9 LEU 57 H 0.03 0.27 -0.22 -0.55 8.37 7.90 1yduA9 LEU 57 HA 0.09 0.07 0.45 -0.75 4.35 4.21 1yduA9 LEU 57 HB2 0.06 0.00 0.12 -0.04 1.64 1.78 1yduA9 LEU 57 HB3 0.01 0.08 0.27 -0.04 1.64 1.96 1yduA9 LEU 57 HG 0.21 -0.03 0.05 -0.04 1.64 1.83 1yduA9 LEU 57 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 1yduA9 LEU 57 HD23 -0.31 -0.01 -0.21 -0.04 0.89 0.33 1yduA9 LEU 58 H 0.03 0.70 -0.05 -0.55 8.37 8.51 1yduA9 LEU 58 HA 0.03 0.01 0.50 -0.75 4.35 4.13 1yduA9 LEU 58 HB2 0.11 0.24 0.18 -0.04 1.64 2.12 1yduA9 LEU 58 HB3 0.06 -0.09 0.07 -0.04 1.64 1.64 1yduA9 LEU 58 HG 0.05 0.03 0.07 -0.04 1.64 1.75 1yduA9 LEU 58 HD13 0.07 0.03 -0.10 -0.04 0.93 0.89 1yduA9 LEU 58 HD23 0.05 -0.03 -0.21 -0.04 0.89 0.67 1yduA9 LYS 59 H 0.05 0.40 -0.19 -0.55 8.42 8.13 1yduA9 LYS 59 HA 0.07 0.06 0.50 -0.75 4.32 4.20 1yduA9 LYS 59 HB2 0.04 -0.10 0.01 -0.04 1.87 1.78 1yduA9 LYS 59 HB3 0.05 -0.01 0.10 -0.04 1.79 1.89 1yduA9 LYS 59 HG2 0.03 0.25 0.17 -0.04 1.46 1.87 1yduA9 LYS 59 HG3 0.02 0.04 -0.16 -0.04 1.46 1.32 1yduA9 LYS 59 HD2 0.01 -0.04 -0.06 -0.04 1.69 1.55 1yduA9 LYS 59 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1yduA9 LYS 59 HE2 0.02 -0.05 -0.08 -0.04 2.99 2.84 1yduA9 LYS 59 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1yduA9 GLU 60 H 0.05 0.16 -0.54 -0.55 8.60 7.72 1yduA9 GLU 60 HA -0.02 0.03 0.42 -0.75 4.29 3.97 1yduA9 GLU 60 HB2 0.01 0.07 0.11 -0.04 2.09 2.24 1yduA9 GLU 60 HB3 0.08 0.06 0.25 -0.04 1.99 2.34 1yduA9 GLU 60 HG2 -0.18 0.03 -0.31 -0.04 2.34 1.84 1yduA9 GLU 60 HG3 -0.09 -0.03 -0.04 -0.04 2.34 2.14 1yduA9 TYR 61 H 0.14 0.65 -0.04 -0.55 8.29 8.49 1yduA9 TYR 61 HA -0.25 0.02 0.39 -0.75 4.56 3.97 1yduA9 TYR 61 HB2 -0.77 0.04 0.15 -0.04 3.06 2.43 1yduA9 TYR 61 HB3 -1.43 -0.06 -0.06 -0.04 2.98 1.39 1yduA9 TYR 61 HD2 -0.48 0.13 0.05 -0.04 7.15 6.81 1yduA9 TYR 61 HE2 -0.12 -0.03 -0.01 -0.04 6.85 6.65 1yduA9 ASP 62 H 0.09 0.36 -0.19 -0.55 8.40 8.11 1yduA9 ASP 62 HA 0.16 0.07 0.56 -0.75 4.63 4.67 1yduA9 ASP 62 HB2 0.16 -0.04 0.17 -0.04 2.71 2.96 1yduA9 ASP 62 HB3 0.16 -0.07 0.00 -0.04 2.70 2.76 1yduA9 LEU 63 H 0.10 0.18 0.13 -0.55 8.37 8.23 1yduA9 LEU 63 HA 0.04 0.33 0.78 -0.75 4.35 4.75 1yduA9 LEU 63 HB2 0.08 -0.13 -0.12 -0.04 1.64 1.43 1yduA9 LEU 63 HB3 0.06 -0.02 -0.03 -0.04 1.64 1.61 1yduA9 LEU 63 HG 0.08 -0.01 -0.21 -0.04 1.64 1.47 1yduA9 LEU 63 HD13 0.06 0.13 -0.18 -0.04 0.93 0.90 1yduA9 LEU 63 HD23 0.11 -0.05 -0.28 -0.04 0.89 0.62 1yduA9 PRO 64 HA 0.03 0.19 0.37 -0.51 4.44 4.51 1yduA9 PRO 64 HB2 0.00 -0.02 0.11 -0.04 2.28 2.33 1yduA9 PRO 64 HB3 0.00 0.10 0.00 -0.04 2.02 2.08 1yduA9 PRO 64 HG2 0.00 -0.05 -0.04 -0.04 2.03 1.90 1yduA9 PRO 64 HG3 0.00 0.20 0.00 -0.04 2.03 2.19 1yduA9 PRO 64 HD2 0.03 0.02 -0.16 -0.04 3.68 3.52 1yduA9 PRO 64 HD3 0.03 0.12 0.03 -0.04 3.65 3.79 1yduA9 ILE 65 H 0.05 0.14 -0.75 -0.55 8.25 7.13 1yduA9 ILE 65 HA 0.03 0.10 0.61 -0.75 4.18 4.16 1yduA9 ILE 65 HB 0.05 0.01 -0.13 -0.04 1.89 1.78 1yduA9 ILE 65 HG12 0.09 -0.16 -0.29 -0.04 1.49 1.09 1yduA9 ILE 65 HG13 0.10 0.04 -0.14 -0.04 1.21 1.17 1yduA9 ILE 65 HG23 0.06 0.01 -0.13 -0.04 0.93 0.83 1yduA9 ILE 65 HD13 0.09 0.04 -0.11 -0.04 0.88 0.86 1yduA9 GLY 66 H 0.06 0.19 -0.17 -0.55 8.43 7.96 1yduA9 GLY 66 HA2 0.07 0.09 0.26 -0.51 4.01 3.92 1yduA9 GLY 66 HA3 0.04 0.20 0.16 -0.51 4.01 3.90 1yduA9 ILE 67 H 0.08 0.10 -1.23 -0.55 8.25 6.65 1yduA9 ILE 67 HA 0.08 -0.04 0.24 -0.75 4.18 3.71 1yduA9 ILE 67 HB 0.15 0.22 -0.13 -0.04 1.89 2.08 1yduA9 ILE 67 HG12 0.16 0.02 -0.11 -0.04 1.49 1.52 1yduA9 ILE 67 HG13 0.15 -0.07 -0.40 -0.04 1.21 0.85 1yduA9 ILE 67 HG23 0.16 -0.00 -0.13 -0.04 0.93 0.92 1yduA9 ILE 67 HD13 0.30 -0.02 -0.17 -0.04 0.88 0.96 1yduA9 PHE 68 H 0.13 0.36 -0.75 -0.55 8.34 7.52 1yduA9 PHE 68 HA 0.04 0.24 0.34 -0.75 4.62 4.49 1yduA9 PHE 68 HB2 -0.06 0.32 0.54 -0.04 3.15 3.90 1yduA9 PHE 68 HB3 -0.02 -0.12 0.09 -0.04 3.06 2.98 1yduA9 PHE 68 HD2 -0.11 0.03 0.04 -0.04 7.28 7.20 1yduA9 PHE 68 HE2 -0.37 -0.06 0.02 -0.04 7.38 6.93 1yduA9 PHE 68 HZ -0.27 -0.04 0.02 -0.04 7.32 6.98 1yduA9 PRO 69 HA 0.11 0.21 0.56 -0.51 4.44 4.81 1yduA9 PRO 69 HB2 0.11 -0.03 0.05 -0.04 2.28 2.38 1yduA9 PRO 69 HB3 0.20 0.09 0.09 -0.04 2.02 2.35 1yduA9 PRO 69 HG2 0.13 -0.11 0.14 -0.04 2.03 2.14 1yduA9 PRO 69 HG3 0.19 0.11 0.08 -0.04 2.03 2.37 1yduA9 PRO 69 HD2 0.14 -0.03 0.34 -0.04 3.68 4.09 1yduA9 PRO 69 HD3 0.24 0.17 0.07 -0.04 3.65 4.09 1yduA9 GLY 70 H 0.10 0.30 0.13 -0.55 8.43 8.41 1yduA9 GLY 70 HA2 0.07 0.08 0.38 -0.51 4.01 4.03 1yduA9 GLY 70 HA3 0.05 0.12 0.73 -0.51 4.01 4.40 1yduA9 ASP 71 H 0.09 -0.10 -0.14 -0.55 8.40 7.70 1yduA9 ASP 71 HA 0.06 0.18 0.88 -0.75 4.63 5.00 1yduA9 ASP 71 HB2 0.07 0.06 0.05 -0.04 2.71 2.84 1yduA9 ASP 71 HB3 0.07 -0.10 0.08 -0.04 2.70 2.72 1yduA9 ALA 72 H 0.10 -0.08 0.14 -0.55 8.40 8.01 1yduA9 ALA 72 HA 0.08 0.32 0.78 -0.75 4.34 4.77 1yduA9 ALA 72 HB3 0.15 -0.02 0.09 -0.04 1.41 1.59 1yduA9 THR 73 H 0.11 0.13 -0.05 -0.55 8.28 7.93 1yduA9 THR 73 HA 0.12 -0.02 0.11 -0.75 4.39 3.85 1yduA9 THR 73 HB 0.09 0.35 0.20 -0.04 4.32 4.92 1yduA9 THR 73 HG23 0.11 -0.02 -0.01 -0.04 1.22 1.26 1yduA9 ASN 74 H 0.08 0.04 -0.06 -0.55 8.53 8.05 1yduA9 ASN 74 HA 0.10 0.11 0.43 -0.75 4.76 4.65 1yduA9 ASN 74 HB2 0.05 -0.08 0.13 -0.04 2.88 2.94 1yduA9 ASN 74 HB3 0.06 0.02 -0.03 -0.04 2.79 2.80 1yduA9 ASN 74 HD21 0.07 -0.13 -0.74 -0.04 7.03 6.19 1yduA9 ASN 74 HD22 0.06 0.76 -0.20 -0.04 7.74 8.33 1yduA9 TYR 75 H 0.18 0.20 0.21 -0.55 8.29 8.33 1yduA9 TYR 75 HA 0.06 0.03 0.26 -0.75 4.56 4.16 1yduA9 TYR 75 HB2 0.05 0.14 0.15 -0.04 3.06 3.36 1yduA9 TYR 75 HB3 -0.05 -0.04 0.21 -0.04 2.98 3.07 1yduA9 TYR 75 HD2 -0.04 -0.02 -0.08 -0.04 7.15 6.97 1yduA9 TYR 75 HE2 -0.08 0.02 -0.14 -0.04 6.85 6.61 1yduA9 GLU 76 H -0.04 0.53 0.28 -0.55 8.60 8.83 1yduA9 GLU 76 HA -0.02 0.13 0.88 -0.75 4.29 4.53 1yduA9 GLU 76 HB2 -0.02 0.33 0.29 -0.04 2.09 2.65 1yduA9 GLU 76 HB3 -0.01 -0.07 0.01 -0.04 1.99 1.87 1yduA9 GLU 76 HG2 0.03 -0.00 -0.29 -0.04 2.34 2.03 1yduA9 GLU 76 HG3 0.02 -0.04 -0.04 -0.04 2.34 2.24 1yduA9 PHE 77 H -0.01 0.27 0.02 -0.55 8.34 8.07 1yduA9 PHE 77 HA -0.20 0.08 0.74 -0.75 4.62 4.49 1yduA9 PHE 77 HB2 -0.91 -0.02 -0.23 -0.04 3.15 1.95 1yduA9 PHE 77 HB3 -0.19 0.02 0.01 -0.04 3.06 2.85 1yduA9 PHE 77 HD2 -0.07 -0.09 -0.16 -0.04 7.28 6.93 1yduA9 PHE 77 HE2 0.06 0.03 0.04 -0.04 7.38 7.47 1yduA9 PHE 77 HZ 0.07 0.01 0.05 -0.04 7.32 7.41 1yduA9 ASP 78 H -0.45 0.13 -0.00 -0.55 8.40 7.53 1yduA9 ASP 78 HA -0.11 0.23 0.75 -0.75 4.63 4.74 1yduA9 ASP 78 HB2 -0.23 -0.32 -0.11 -0.04 2.71 2.01 1yduA9 ASP 78 HB3 -0.11 -0.07 0.14 -0.04 2.70 2.62 1yduA9 GLU 79 H -0.09 0.11 0.17 -0.55 8.60 8.24 1yduA9 GLU 79 HA -0.02 0.23 0.47 -0.75 4.29 4.21 1yduA9 GLU 79 HB2 -0.01 -0.10 0.21 -0.04 2.09 2.14 1yduA9 GLU 79 HB3 0.02 0.08 -0.00 -0.04 1.99 2.05 1yduA9 GLU 79 HG2 0.09 0.07 -0.01 -0.04 2.34 2.45 1yduA9 GLU 79 HG3 0.04 -0.01 0.04 -0.04 2.34 2.36 1yduA9 GLU 80 H -0.05 0.01 0.11 -0.55 8.60 8.12 1yduA9 GLU 80 HA -0.02 0.18 0.44 -0.75 4.29 4.14 1yduA9 GLU 80 HB2 -0.01 0.01 0.11 -0.04 2.09 2.15 1yduA9 GLU 80 HB3 -0.03 -0.09 0.12 -0.04 1.99 1.95 1yduA9 GLU 80 HG2 -0.02 0.06 -0.21 -0.04 2.34 2.13 1yduA9 GLU 80 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 1yduA9 THR 81 H -0.09 -0.10 -0.10 -0.55 8.28 7.43 1yduA9 THR 81 HA -0.05 0.16 0.38 -0.75 4.39 4.12 1yduA9 THR 81 HB -0.13 -0.13 0.06 -0.04 4.32 4.09 1yduA9 THR 81 HG23 -0.07 -0.05 -0.06 -0.04 1.22 0.99 1yduA9 LYS 82 H -0.35 -0.04 -0.43 -0.55 8.42 7.04 1yduA9 LYS 82 HA -1.11 0.16 0.25 -0.75 4.32 2.88 1yduA9 LYS 82 HB2 -0.04 0.21 -0.13 -0.04 1.87 1.87 1yduA9 LYS 82 HB3 0.05 -0.06 0.18 -0.04 1.79 1.91 1yduA9 LYS 82 HG2 -0.11 -0.02 0.04 -0.04 1.46 1.33 1yduA9 LYS 82 HG3 -0.13 0.12 -0.42 -0.04 1.46 1.00 1yduA9 LYS 82 HD2 0.05 0.02 -0.06 -0.04 1.69 1.65 1yduA9 LYS 82 HD3 0.16 -0.07 0.01 -0.04 1.68 1.75 1yduA9 LYS 82 HE2 0.18 -0.07 0.04 -0.04 2.99 3.09 1yduA9 LYS 82 HE3 0.06 0.23 0.07 -0.04 2.99 3.31 1yduA9 LYS 83 H -0.15 -0.04 -0.78 -0.55 8.42 6.89 1yduA9 LYS 83 HA 0.02 0.21 1.06 -0.75 4.32 4.86 1yduA9 LYS 83 HB2 0.01 0.05 -0.05 -0.04 1.87 1.84 1yduA9 LYS 83 HB3 -0.05 -0.09 0.05 -0.04 1.79 1.66 1yduA9 LYS 83 HG2 -0.07 -0.08 -0.19 -0.04 1.46 1.08 1yduA9 LYS 83 HG3 -0.10 0.11 -0.37 -0.04 1.46 1.05 1yduA9 LYS 83 HD2 -0.19 0.06 -0.20 -0.04 1.69 1.32 1yduA9 LYS 83 HD3 -0.12 0.00 -0.11 -0.04 1.68 1.42 1yduA9 LYS 83 HE2 -0.04 -0.02 -0.04 -0.04 2.99 2.85 1yduA9 LYS 83 HE3 -0.06 -0.01 -0.06 -0.04 2.99 2.82 1yduA9 LEU 84 H 0.07 0.30 0.23 -0.55 8.37 8.43 1yduA9 LEU 84 HA -0.01 0.04 0.37 -0.75 4.35 3.99 1yduA9 LEU 84 HB2 0.25 0.04 0.07 -0.04 1.64 1.95 1yduA9 LEU 84 HB3 0.09 -0.00 0.01 -0.04 1.64 1.70 1yduA9 LEU 84 HG 0.07 -0.01 -0.16 -0.04 1.64 1.49 1yduA9 LEU 84 HD13 0.04 0.00 -0.48 -0.04 0.93 0.45 1yduA9 LEU 84 HD23 -0.49 0.06 -0.30 -0.04 0.89 0.12 1yduA9 THR 85 H -0.06 0.83 0.37 -0.55 8.28 8.88 1yduA9 THR 85 HA -0.03 0.38 1.27 -0.75 4.39 5.26 1yduA9 THR 85 HB -0.03 0.02 -0.01 -0.04 4.32 4.26 1yduA9 THR 85 HG23 -0.05 -0.02 -0.06 -0.04 1.22 1.06 1yduA9 VAL 86 H -0.00 0.22 0.03 -0.55 8.24 7.94 1yduA9 VAL 86 HA 0.04 0.34 0.82 -0.75 4.13 4.57 1yduA9 VAL 86 HB 0.04 -0.01 -0.01 -0.04 2.12 2.11 1yduA9 VAL 86 HG13 0.09 -0.04 -0.21 -0.04 0.97 0.76 1yduA9 VAL 86 HG23 0.10 0.01 -0.29 -0.04 0.95 0.73 1yduA9 LEU 87 H 0.03 0.23 0.21 -0.55 8.37 8.29 1yduA9 LEU 87 HA -0.04 0.54 1.38 -0.75 4.35 5.48 1yduA9 LEU 87 HB2 -0.01 0.06 -0.13 -0.04 1.64 1.52 1yduA9 LEU 87 HB3 -0.01 -0.03 -0.11 -0.04 1.64 1.44 1yduA9 LEU 87 HG 0.01 -0.02 -0.06 -0.04 1.64 1.54 1yduA9 LEU 87 HD13 0.02 -0.00 0.02 -0.04 0.93 0.93 1yduA9 LEU 87 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.78 1yduA9 ILE 88 H -0.05 0.86 0.27 -0.55 8.25 8.78 1yduA9 ILE 88 HA 0.06 0.06 0.91 -0.75 4.18 4.46 1yduA9 ILE 88 HB -0.03 0.10 0.07 -0.04 1.89 1.98 1yduA9 ILE 88 HG12 0.21 0.03 -0.03 -0.04 1.49 1.66 1yduA9 ILE 88 HG13 0.18 -0.16 -0.05 -0.04 1.21 1.14 1yduA9 ILE 88 HG23 0.12 -0.07 -0.01 -0.04 0.93 0.93 1yduA9 ILE 88 HD13 -0.30 0.04 -0.13 -0.04 0.88 0.45 1yduA9 PRO 89 HA 0.03 0.00 0.35 -0.51 4.44 4.32 1yduA9 PRO 89 HB2 0.04 -0.13 0.05 -0.04 2.28 2.20 1yduA9 PRO 89 HB3 0.04 0.36 0.14 -0.04 2.02 2.52 1yduA9 PRO 89 HG2 0.06 -0.02 0.05 -0.04 2.03 2.08 1yduA9 PRO 89 HG3 0.05 0.05 0.02 -0.04 2.03 2.11 1yduA9 PRO 89 HD2 0.08 -0.01 0.22 -0.04 3.68 3.93 1yduA9 PRO 89 HD3 0.06 0.28 -0.06 -0.04 3.65 3.88 1yduA9 SER 90 H 0.04 0.24 -0.26 -0.55 8.46 7.93 1yduA9 SER 90 HA 0.01 0.14 0.52 -0.75 4.49 4.41 1yduA9 SER 90 HB2 0.02 0.14 -0.32 -0.04 3.95 3.75 1yduA9 SER 90 HB3 0.03 -0.19 -0.37 -0.04 3.93 3.35 1yduA9 ILE 91 H 0.01 0.12 0.07 -0.55 8.25 7.90 1yduA9 ILE 91 HA 0.01 0.26 0.40 -0.75 4.18 4.10 1yduA9 ILE 91 HB -0.00 -0.10 0.10 -0.04 1.89 1.84 1yduA9 ILE 91 HG12 0.04 -0.03 -0.38 -0.04 1.49 1.08 1yduA9 ILE 91 HG13 0.02 0.14 -0.34 -0.04 1.21 0.99 1yduA9 ILE 91 HG23 0.01 0.00 0.10 -0.04 0.93 1.00 1yduA9 ILE 91 HD13 0.02 -0.02 -0.08 -0.04 0.88 0.76 1yduA9 CYS 92 H 0.10 0.55 0.30 -0.55 8.50 8.90 1yduA9 CYS 92 HA 0.04 0.14 1.03 -0.75 4.58 5.03 1yduA9 CYS 92 HB2 0.04 -0.12 -0.12 -0.04 2.97 2.73 1yduA9 CYS 92 HB3 0.11 0.02 0.06 -0.04 2.97 3.13 1yduA9 GLU 93 H 0.04 0.15 0.16 -0.55 8.60 8.40 1yduA9 GLU 93 HA 0.09 0.06 0.86 -0.75 4.29 4.54 1yduA9 GLU 93 HB2 0.04 -0.01 0.07 -0.04 2.09 2.16 1yduA9 GLU 93 HB3 0.06 0.03 0.09 -0.04 1.99 2.13 1yduA9 GLU 93 HG2 0.08 -0.05 -0.03 -0.04 2.34 2.29 1yduA9 GLU 93 HG3 0.06 -0.02 -0.17 -0.04 2.34 2.17 1yduA9 VAL 94 H 0.05 0.73 0.30 -0.55 8.24 8.77 1yduA9 VAL 94 HA 0.00 0.11 0.59 -0.75 4.13 4.07 1yduA9 VAL 94 HB -0.06 0.15 -0.12 -0.04 2.12 2.05 1yduA9 VAL 94 HG13 -0.02 -0.02 0.00 -0.04 0.97 0.90 1yduA9 VAL 94 HG23 -0.05 -0.00 -0.00 -0.04 0.95 0.86 1yduA9 GLY 95 H 0.06 0.26 0.07 -0.55 8.43 8.27 1yduA9 GLY 95 HA2 0.04 0.29 0.58 -0.51 4.01 4.41 1yduA9 GLY 95 HA3 0.06 -0.00 0.42 -0.51 4.01 3.97 1yduA9 TYR 96 H 0.10 0.16 0.01 -0.55 8.29 8.02 1yduA9 TYR 96 HA -0.01 0.31 0.89 -0.75 4.56 4.99 1yduA9 TYR 96 HB2 -0.03 0.09 -0.20 -0.04 3.06 2.87 1yduA9 TYR 96 HB3 -0.03 -0.09 0.08 -0.04 2.98 2.90 1yduA9 TYR 96 HD2 -0.02 0.04 0.09 -0.04 7.15 7.22 1yduA9 TYR 96 HE2 -0.02 0.04 0.04 -0.04 6.85 6.86 1yduA9 LYS 97 H -0.24 0.23 0.17 -0.55 8.42 8.02 1yduA9 LYS 97 HA -0.10 0.15 0.32 -0.75 4.32 3.93 1yduA9 LYS 97 HB2 -0.07 0.06 0.13 -0.04 1.87 1.96 1yduA9 LYS 97 HB3 -0.23 0.03 0.11 -0.04 1.79 1.66 1yduA9 LYS 97 HG2 -0.03 0.05 0.03 -0.04 1.46 1.47 1yduA9 LYS 97 HG3 -0.06 -0.08 0.13 -0.04 1.46 1.41 1yduA9 LYS 97 HD2 0.10 -0.02 -0.31 -0.04 1.69 1.43 1yduA9 LYS 97 HD3 0.04 0.05 -0.15 -0.04 1.68 1.57 1yduA9 LYS 97 HE2 0.12 0.03 -0.01 -0.04 2.99 3.08 1yduA9 LYS 97 HE3 0.30 -0.03 0.00 -0.04 2.99 3.21 1yduA9 ASP 98 H 0.10 -0.07 -0.74 -0.55 8.40 7.14 1yduA9 ASP 98 HA 0.02 0.15 0.35 -0.75 4.63 4.40 1yduA9 ASP 98 HB2 0.05 -0.03 -0.02 -0.04 2.71 2.67 1yduA9 ASP 98 HB3 0.01 0.09 0.11 -0.04 2.70 2.87 1yduA9 SER 99 H -0.00 0.30 -0.40 -0.55 8.46 7.81 1yduA9 SER 99 HA -0.03 0.03 0.21 -0.75 4.49 3.95 1yduA9 SER 99 HB2 -0.03 0.02 -0.16 -0.04 3.95 3.73 1yduA9 SER 99 HB3 -0.04 0.25 0.09 -0.04 3.93 4.19 1yduA9 SER 100 H -0.02 -0.02 -0.90 -0.55 8.46 6.97 1yduA9 SER 100 HA -0.12 0.16 0.62 -0.75 4.49 4.40 1yduA9 SER 100 HB2 -0.02 0.06 0.16 -0.04 3.95 4.10 1yduA9 SER 100 HB3 -0.03 0.09 0.10 -0.04 3.93 4.06 1yduA9 VAL 101 H -0.20 0.30 0.12 -0.55 8.24 7.91 1yduA9 VAL 101 HA 0.00 0.25 1.13 -0.75 4.13 4.76 1yduA9 VAL 101 HB -0.16 -0.02 0.15 -0.04 2.12 2.05 1yduA9 VAL 101 HG13 0.16 -0.02 -0.19 -0.04 0.97 0.88 1yduA9 VAL 101 HG23 0.02 -0.00 -0.08 -0.04 0.95 0.85 1yduA9 LEU 102 H 0.04 0.81 0.34 -0.55 8.37 9.01 1yduA9 LEU 102 HA 0.10 0.14 1.03 -0.75 4.35 4.87 1yduA9 LEU 102 HB2 0.03 0.08 -0.23 -0.04 1.64 1.48 1yduA9 LEU 102 HB3 0.04 0.03 0.06 -0.04 1.64 1.73 1yduA9 LEU 102 HG 0.12 0.03 0.02 -0.04 1.64 1.77 1yduA9 LEU 102 HD13 0.10 -0.01 -0.14 -0.04 0.93 0.84 1yduA9 LEU 102 HD23 0.14 -0.02 -0.40 -0.04 0.89 0.57 1yduA9 LYS 103 H 0.17 0.78 0.27 -0.55 8.42 9.08 1yduA9 LYS 103 HA 0.12 0.08 0.98 -0.75 4.32 4.75 1yduA9 LYS 103 HB2 0.12 0.00 -0.02 -0.04 1.87 1.93 1yduA9 LYS 103 HB3 0.12 -0.01 0.24 -0.04 1.79 2.10 1yduA9 LYS 103 HG2 0.07 -0.05 -0.27 -0.04 1.46 1.16 1yduA9 LYS 103 HG3 0.07 0.01 -0.17 -0.04 1.46 1.33 1yduA9 LYS 103 HD2 0.03 -0.00 -0.06 -0.04 1.69 1.62 1yduA9 LYS 103 HD3 0.06 0.01 -0.04 -0.04 1.68 1.67 1yduA9 LYS 103 HE2 0.07 -0.01 0.05 -0.04 2.99 3.06 1yduA9 LYS 103 HE3 0.04 0.01 0.04 -0.04 2.99 3.04 1yduA9 PHE 104 H 0.21 0.43 0.02 -0.55 8.34 8.45 1yduA9 PHE 104 HA 0.04 0.07 0.85 -0.75 4.62 4.82 1yduA9 PHE 104 HB2 0.04 -0.06 -0.02 -0.04 3.15 3.06 1yduA9 PHE 104 HB3 0.02 0.18 0.27 -0.04 3.06 3.49 1yduA9 PHE 104 HD2 0.04 -0.02 -0.05 -0.04 7.28 7.20 1yduA9 PHE 104 HE2 0.06 -0.06 -0.11 -0.04 7.38 7.23 1yduA9 PHE 104 HZ 0.06 -0.06 -0.12 -0.04 7.32 7.16 1yduA9 THR 105 H -0.06 0.22 0.05 -0.55 8.28 7.95 1yduA9 THR 105 HA -0.04 -0.00 0.31 -0.75 4.39 3.90 1yduA9 THR 105 HB -0.12 0.01 -0.21 -0.04 4.32 3.96 1yduA9 THR 105 HG23 -0.05 -0.03 0.05 -0.04 1.22 1.15 1yduA9 THR 106 H -0.07 0.08 0.05 -0.55 8.28 7.80 1yduA9 THR 106 HA -0.07 0.16 0.27 -0.75 4.39 3.99 1yduA9 THR 106 HB -0.04 -0.09 0.20 -0.04 4.32 4.35 1yduA9 THR 106 HG23 -0.01 0.10 -0.11 -0.04 1.22 1.16 1yduA9 THR 107 H -0.06 0.10 0.07 -0.55 8.28 7.84 1yduA9 THR 107 HA -0.06 0.26 0.96 -0.75 4.39 4.79 1yduA9 THR 107 HB -0.04 -0.04 0.15 -0.04 4.32 4.35 1yduA9 THR 107 HG23 -0.03 0.02 -0.19 -0.04 1.22 0.98 1yduA9 VAL 108 H -0.09 0.67 0.19 -0.55 8.24 8.45 1yduA9 VAL 108 HA -0.07 0.30 0.97 -0.75 4.13 4.58 1yduA9 VAL 108 HB -0.20 -0.00 -0.29 -0.04 2.12 1.59 1yduA9 VAL 108 HG13 -0.08 0.02 -0.22 -0.04 0.97 0.65 1yduA9 VAL 108 HG23 -0.06 -0.04 -0.38 -0.04 0.95 0.43 1yduA9 THR 109 H -0.05 0.32 0.11 -0.55 8.28 8.11 1yduA9 THR 109 HA -0.04 0.39 1.08 -0.75 4.39 5.06 1yduA9 THR 109 HB -0.05 -0.02 -0.29 -0.04 4.32 3.92 1yduA9 THR 109 HG23 -0.06 0.02 0.07 -0.04 1.22 1.21 1yduA9 GLY 110 H -0.03 0.81 0.17 -0.55 8.43 8.83 1yduA9 GLY 110 HA2 -0.19 0.33 0.95 -0.51 4.01 4.60 1yduA9 GLY 110 HA3 -0.04 -0.07 0.11 -0.51 4.01 3.49 1yduA9 HIS 111 H -0.14 0.72 0.31 -0.55 8.41 8.75 1yduA9 HIS 111 HA 0.05 0.06 0.68 -0.75 4.63 4.67 1yduA9 HIS 111 HB2 0.04 0.01 0.25 -0.04 3.26 3.52 1yduA9 HIS 111 HB3 0.05 0.01 0.03 -0.04 3.20 3.24 1yduA9 HIS 111 HD2 0.02 0.03 -0.02 -0.04 6.97 6.96 1yduA9 HIS 111 HE1 0.01 -0.05 0.01 -0.04 7.75 7.68 1yduA9 LEU 112 H 0.21 0.28 0.31 -0.55 8.37 8.62 1yduA9 LEU 112 HA 0.15 0.06 0.68 -0.75 4.35 4.48 1yduA9 LEU 112 HB2 0.21 -0.06 0.09 -0.04 1.64 1.84 1yduA9 LEU 112 HB3 0.36 0.11 0.28 -0.04 1.64 2.35 1yduA9 LEU 112 HG 0.18 -0.04 -0.07 -0.04 1.64 1.67 1yduA9 LEU 112 HD13 0.09 0.01 -0.27 -0.04 0.93 0.72 1yduA9 LEU 112 HD23 0.20 0.02 -0.16 -0.04 0.89 0.90 1yduA9 GLU 113 H 0.12 0.40 0.27 -0.55 8.60 8.84 1yduA9 GLU 113 HA 0.08 0.13 0.57 -0.75 4.29 4.31 1yduA9 GLU 113 HB2 0.07 0.11 0.12 -0.04 2.09 2.35 1yduA9 GLU 113 HB3 0.05 0.03 0.01 -0.04 1.99 2.04 1yduA9 GLU 113 HG2 0.06 0.03 0.16 -0.04 2.34 2.55 1yduA9 GLU 113 HG3 0.09 -0.01 -0.38 -0.04 2.34 2.00 1yduA9 LYS 114 H 0.05 0.18 0.07 -0.55 8.42 8.16 1yduA9 LYS 114 HA 0.05 0.12 0.51 -0.75 4.32 4.25 1yduA9 LYS 114 HB2 0.01 0.01 0.15 -0.04 1.87 2.00 1yduA9 LYS 114 HB3 0.01 -0.04 0.22 -0.04 1.79 1.94 1yduA9 LYS 114 HG2 -0.05 -0.02 0.05 -0.04 1.46 1.40 1yduA9 LYS 114 HG3 -0.01 -0.03 -0.10 -0.04 1.46 1.28 1yduA9 LYS 114 HD2 0.01 -0.10 0.17 -0.04 1.69 1.73 1yduA9 LYS 114 HD3 -0.03 0.14 0.17 -0.04 1.68 1.91 1yduA9 LYS 114 HE2 -0.10 -0.12 0.06 -0.04 2.99 2.79 1yduA9 LYS 114 HE3 -0.04 -0.14 0.04 -0.04 2.99 2.82 1yduA9 GLY 115 H 0.05 0.24 0.17 -0.55 8.43 8.33 1yduA9 GLY 115 HA2 0.04 -0.08 0.20 -0.51 4.01 3.67 1yduA9 GLY 115 HA3 0.04 0.23 0.77 -0.51 4.01 4.54 1yduA9 LYS 116 H 0.07 0.73 -0.15 -0.55 8.42 8.50 1yduA9 LYS 116 HA 0.09 0.03 0.68 -0.75 4.32 4.36 1yduA9 LYS 116 HB2 0.07 -0.05 -0.03 -0.04 1.87 1.82 1yduA9 LYS 116 HB3 0.07 0.09 -0.05 -0.04 1.79 1.86 1yduA9 LYS 116 HG2 0.06 -0.00 -0.04 -0.04 1.46 1.43 1yduA9 LYS 116 HG3 0.04 -0.04 -0.11 -0.04 1.46 1.30 1yduA9 LYS 116 HD2 0.02 -0.01 -0.08 -0.04 1.69 1.58 1yduA9 LYS 116 HD3 0.02 0.04 -0.14 -0.04 1.68 1.57 1yduA9 LYS 116 HE2 0.05 -0.31 -0.48 -0.04 2.99 2.20 1yduA9 LYS 116 HE3 0.04 -0.06 -0.23 -0.04 2.99 2.70 1yduA9 LEU 117 H 0.10 0.35 0.16 -0.55 8.37 8.43 1yduA9 LEU 117 HA 0.11 0.25 0.95 -0.75 4.35 4.90 1yduA9 LEU 117 HB2 0.11 -0.01 -0.00 -0.04 1.64 1.70 1yduA9 LEU 117 HB3 0.11 -0.05 0.16 -0.04 1.64 1.81 1yduA9 LEU 117 HG 0.08 -0.04 -0.36 -0.04 1.64 1.28 1yduA9 LEU 117 HD13 0.10 0.10 -0.34 -0.04 0.93 0.76 1yduA9 LEU 117 HD23 0.11 -0.02 -0.17 -0.04 0.89 0.76 1yduA9 THR 118 H 0.12 0.61 0.24 -0.55 8.28 8.70 1yduA9 THR 118 HA 0.07 -0.04 0.91 -0.75 4.39 4.59 1yduA9 THR 118 HB 0.10 -0.00 -0.04 -0.04 4.32 4.34 1yduA9 THR 118 HG23 0.06 -0.00 -0.28 -0.04 1.22 0.96 1yduA9 ASP 119 H 0.05 0.07 0.08 -0.55 8.40 8.06 1yduA9 ASP 119 HA 0.02 0.11 0.20 -0.75 4.63 4.20 1yduA9 ASP 119 HB2 0.00 0.13 0.11 -0.04 2.71 2.91 1yduA9 ASP 119 HB3 -0.04 -0.01 0.07 -0.04 2.70 2.69 1yduA9 VAL 120 H 0.02 0.56 0.11 -0.55 8.24 8.37 1yduA9 VAL 120 HA -0.03 0.33 0.81 -0.75 4.13 4.49 1yduA9 VAL 120 HB 0.02 -0.02 -0.12 -0.04 2.12 1.96 1yduA9 VAL 120 HG13 0.06 0.00 -0.30 -0.04 0.97 0.70 1yduA9 VAL 120 HG23 0.09 0.05 0.01 -0.04 0.95 1.06 1yduA9 GLU 121 H -0.07 0.84 0.30 -0.55 8.60 9.12 1yduA9 GLU 121 HA -0.02 0.06 0.56 -0.75 4.29 4.14 1yduA9 GLU 121 HB2 -0.07 0.21 0.34 -0.04 2.09 2.53 1yduA9 GLU 121 HB3 -0.04 -0.03 0.12 -0.04 1.99 2.00 1yduA9 GLU 121 HG2 -0.04 -0.05 -0.00 -0.04 2.34 2.20 1yduA9 GLU 121 HG3 -0.11 0.13 -0.01 -0.04 2.34 2.31 1yduA9 GLY 122 H -0.00 0.34 0.48 -0.55 8.43 8.70 1yduA9 GLY 122 HA2 -0.02 -0.00 0.27 -0.51 4.01 3.75 1yduA9 GLY 122 HA3 -0.04 0.18 0.85 -0.51 4.01 4.49 1yduA9 ILE 123 H 0.01 0.32 0.26 -0.55 8.25 8.30 1yduA9 ILE 123 HA 0.05 0.12 0.92 -0.75 4.18 4.52 1yduA9 ILE 123 HB 0.10 -0.03 0.11 -0.04 1.89 2.03 1yduA9 ILE 123 HG12 -0.03 -0.02 -0.18 -0.04 1.49 1.22 1yduA9 ILE 123 HG13 0.09 -0.02 -0.10 -0.04 1.21 1.13 1yduA9 ILE 123 HG23 0.28 0.01 -0.25 -0.04 0.93 0.94 1yduA9 ILE 123 HD13 -0.27 0.02 -0.12 -0.04 0.88 0.47 1yduA9 LYS 124 H 0.10 0.29 0.30 -0.55 8.42 8.56 1yduA9 LYS 124 HA 0.14 0.17 0.92 -0.75 4.32 4.80 1yduA9 LYS 124 HB2 0.15 -0.06 0.26 -0.04 1.87 2.18 1yduA9 LYS 124 HB3 0.22 0.02 0.06 -0.04 1.79 2.06 1yduA9 LYS 124 HG2 0.05 0.04 0.04 -0.04 1.46 1.55 1yduA9 LYS 124 HG3 0.04 -0.01 0.04 -0.04 1.46 1.49 1yduA9 LYS 124 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 1yduA9 LYS 124 HD3 0.05 0.02 -0.01 -0.04 1.68 1.70 1yduA9 LYS 124 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.93 1yduA9 LYS 124 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1yduA9 THR 125 H 0.22 0.86 0.43 -0.55 8.28 9.25 1yduA9 THR 125 HA 0.11 0.10 0.87 -0.75 4.39 4.72 1yduA9 THR 125 HB 0.08 -0.07 0.03 -0.04 4.32 4.31 1yduA9 THR 125 HG23 0.00 -0.02 -0.19 -0.04 1.22 0.97 1yduA9 LYS 126 H -0.06 0.38 0.20 -0.55 8.42 8.39 1yduA9 LYS 126 HA -0.27 0.26 0.50 -0.75 4.32 4.06 1yduA9 LYS 126 HB2 -1.79 -0.05 -0.03 -0.04 1.87 -0.04 1yduA9 LYS 126 HB3 -0.87 0.19 0.22 -0.04 1.79 1.28 1yduA9 LYS 126 HG2 -0.82 -0.17 -0.36 -0.04 1.46 0.07 1yduA9 LYS 126 HG3 -1.64 -0.01 -0.07 -0.04 1.46 -0.30 1yduA9 LYS 126 HD2 -0.43 0.10 -0.02 -0.04 1.69 1.30 1yduA9 LYS 126 HD3 -0.33 0.00 -0.75 -0.04 1.68 0.56 1yduA9 LYS 126 HE2 -0.19 0.10 -0.27 -0.04 2.99 2.59 1yduA9 LYS 126 HE3 -0.27 -0.04 -0.54 -0.04 2.99 2.11 1yduA9 VAL 127 H -0.16 0.08 0.08 -0.55 8.24 7.69 1yduA9 VAL 127 HA -0.07 0.11 0.55 -0.75 4.13 3.96 1yduA9 VAL 127 HB 0.07 0.07 -0.14 -0.04 2.12 2.07 1yduA9 VAL 127 HG13 0.07 -0.01 -0.04 -0.04 0.97 0.95 1yduA9 VAL 127 HG23 0.12 0.01 -0.01 -0.04 0.95 1.03 1yduA9 MET 128 H -0.06 0.04 0.21 -0.55 8.47 8.11 1yduA9 MET 128 HA -0.04 0.29 1.11 -0.75 4.52 5.13 1yduA9 MET 128 HB2 -0.01 0.08 0.06 -0.04 2.15 2.24 1yduA9 MET 128 HB3 -0.04 -0.10 0.16 -0.04 2.03 2.01 1yduA9 MET 128 HG2 -0.01 0.07 0.01 -0.04 2.63 2.66 1yduA9 MET 128 HG3 -0.02 -0.05 -0.13 -0.04 2.56 2.32 1yduA9 MET 128 HE3 0.00 -0.02 0.03 -0.04 2.10 2.07 1yduA9 ILE 129 H -0.09 0.13 0.25 -0.55 8.25 7.99 1yduA9 ILE 129 HA -0.17 0.15 0.42 -0.75 4.18 3.82 1yduA9 ILE 129 HB -0.02 0.16 -0.16 -0.04 1.89 1.83 1yduA9 ILE 129 HG12 0.05 0.03 0.05 -0.04 1.49 1.58 1yduA9 ILE 129 HG13 0.10 -0.05 0.17 -0.04 1.21 1.39 1yduA9 ILE 129 HG23 0.01 0.01 -0.20 -0.04 0.93 0.71 1yduA9 ILE 129 HD13 0.03 0.02 0.13 -0.04 0.88 1.01 1yduA9 TRP 130 H 0.09 0.14 0.16 -0.55 7.97 7.82 1yduA9 TRP 130 HA 0.01 0.25 0.81 -0.75 4.62 4.94 1yduA9 TRP 130 HB2 0.01 -0.03 0.18 -0.04 3.23 3.35 1yduA9 TRP 130 HB3 0.01 0.03 0.01 -0.04 3.23 3.23 1yduA9 TRP 130 HD1 0.01 -0.01 0.07 -0.04 7.22 7.24 1yduA9 TRP 130 HE1 0.01 0.01 0.01 -0.04 10.20 10.18 1yduA9 TRP 130 HE3 0.02 0.07 -0.07 -0.04 7.59 7.56 1yduA9 TRP 130 HZ2 0.01 -0.00 -0.02 -0.04 7.44 7.39 1yduA9 TRP 130 HZ3 0.02 -0.02 -0.18 -0.04 7.13 6.91 1yduA9 TRP 130 HH2 0.02 -0.02 -0.07 -0.04 7.19 7.07 1yduA9 VAL 131 H 0.24 0.97 0.58 -0.55 8.24 9.49 1yduA9 VAL 131 HA 0.10 0.15 0.86 -0.75 4.13 4.49 1yduA9 VAL 131 HB 0.04 0.02 0.06 -0.04 2.12 2.20 1yduA9 VAL 131 HG13 0.02 -0.04 -0.11 -0.04 0.97 0.80 1yduA9 VAL 131 HG23 0.01 0.04 -0.28 -0.04 0.95 0.68 1yduA9 LYS 132 H 0.07 0.10 0.19 -0.55 8.42 8.23 1yduA9 LYS 132 HA 0.09 0.29 1.05 -0.75 4.32 4.99 1yduA9 LYS 132 HB2 0.03 0.00 0.09 -0.04 1.87 1.95 1yduA9 LYS 132 HB3 0.05 0.02 -0.01 -0.04 1.79 1.81 1yduA9 LYS 132 HG2 0.04 -0.01 0.02 -0.04 1.46 1.46 1yduA9 LYS 132 HG3 0.03 0.03 -0.11 -0.04 1.46 1.37 1yduA9 LYS 132 HD2 0.01 0.01 -0.03 -0.04 1.69 1.63 1yduA9 LYS 132 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 1yduA9 LYS 132 HE2 0.01 -0.00 -0.10 -0.04 2.99 2.85 1yduA9 LYS 132 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 1yduA9 VAL 133 H 0.04 -0.08 0.05 -0.55 8.24 7.70 1yduA9 VAL 133 HA 0.02 0.29 0.80 -0.75 4.13 4.48 1yduA9 VAL 133 HB 0.01 -0.01 0.07 -0.04 2.12 2.15 1yduA9 VAL 133 HG13 0.00 0.00 -0.18 -0.04 0.97 0.75 1yduA9 VAL 133 HG23 0.02 -0.01 0.09 -0.04 0.95 1.01 1yduA9 THR 134 H 0.04 0.27 -0.03 -0.55 8.28 8.01 1yduA9 THR 134 HA -0.02 0.21 0.85 -0.75 4.39 4.67 1yduA9 THR 134 HB -0.03 -0.02 0.02 -0.04 4.32 4.24 1yduA9 THR 134 HG23 0.06 0.03 -0.15 -0.04 1.22 1.12 1yduA9 SER 135 H -0.05 0.26 0.13 -0.55 8.46 8.25 1yduA9 SER 135 HA 0.04 0.21 1.06 -0.75 4.49 5.05 1yduA9 SER 135 HB2 0.04 0.12 -0.00 -0.04 3.95 4.07 1yduA9 SER 135 HB3 0.04 -0.11 -0.00 -0.04 3.93 3.82 1yduA9 ILE 136 H 0.08 0.77 0.18 -0.55 8.25 8.73 1yduA9 ILE 136 HA 0.10 0.15 1.14 -0.75 4.18 4.82 1yduA9 ILE 136 HB 0.14 -0.01 -0.08 -0.04 1.89 1.90 1yduA9 ILE 136 HG12 0.13 -0.00 -0.21 -0.04 1.49 1.37 1yduA9 ILE 136 HG13 0.19 0.04 -0.02 -0.04 1.21 1.38 1yduA9 ILE 136 HG23 0.12 -0.01 0.08 -0.04 0.93 1.08 1yduA9 ILE 136 HD13 0.13 -0.01 -0.11 -0.04 0.88 0.85 1yduA9 SER 137 H 0.12 0.29 0.15 -0.55 8.46 8.47 1yduA9 SER 137 HA 0.11 0.15 0.96 -0.75 4.49 4.94 1yduA9 SER 137 HB2 0.07 0.08 0.09 -0.04 3.95 4.15 1yduA9 SER 137 HB3 0.05 -0.03 -0.01 -0.04 3.93 3.90 1yduA9 THR 138 H 0.15 0.50 0.43 -0.55 8.28 8.81 1yduA9 THR 138 HA 0.26 0.13 0.66 -0.75 4.39 4.68 1yduA9 THR 138 HB 0.10 0.09 -0.16 -0.04 4.32 4.31 1yduA9 THR 138 HG23 0.09 0.03 -0.17 -0.04 1.22 1.13 1yduA9 ASP 139 H 0.10 0.40 0.21 -0.55 8.40 8.56 1yduA9 ASP 139 HA 0.10 0.29 0.93 -0.75 4.63 5.20 1yduA9 ASP 139 HB2 0.21 0.02 0.06 -0.04 2.71 2.96 1yduA9 ASP 139 HB3 0.07 -0.13 0.17 -0.04 2.70 2.77 1yduA9 ALA 140 H 0.07 0.17 -0.20 -0.55 8.40 7.89 1yduA9 ALA 140 HA 0.04 0.01 0.26 -0.75 4.34 3.89 1yduA9 ALA 140 HB3 0.01 0.08 0.19 -0.04 1.41 1.65 1yduA9 SER 141 H 0.03 -0.04 -0.21 -0.55 8.46 7.70 1yduA9 SER 141 HA 0.00 0.11 0.42 -0.75 4.49 4.26 1yduA9 SER 141 HB2 -0.00 0.33 -0.03 -0.04 3.95 4.21 1yduA9 SER 141 HB3 -0.00 -0.12 -0.10 -0.04 3.93 3.67 1yduA9 LYS 142 H -0.01 0.19 0.07 -0.55 8.42 8.12 1yduA9 LYS 142 HA -0.07 -0.00 0.68 -0.75 4.32 4.18 1yduA9 LYS 142 HB2 -0.08 0.01 0.13 -0.04 1.87 1.89 1yduA9 LYS 142 HB3 -0.16 0.09 0.08 -0.04 1.79 1.77 1yduA9 LYS 142 HG2 -0.06 -0.07 0.06 -0.04 1.46 1.35 1yduA9 LYS 142 HG3 -0.04 -0.01 0.05 -0.04 1.46 1.43 1yduA9 LYS 142 HD2 -0.03 0.03 0.02 -0.04 1.69 1.67 1yduA9 LYS 142 HD3 -0.06 0.01 0.01 -0.04 1.68 1.60 1yduA9 LYS 142 HE2 -0.04 -0.04 0.01 -0.04 2.99 2.89 1yduA9 LYS 142 HE3 -0.02 0.03 0.01 -0.04 2.99 2.96 1yduA9 VAL 143 H -0.12 0.45 0.43 -0.55 8.24 8.44 1yduA9 VAL 143 HA 0.02 0.12 0.65 -0.75 4.13 4.16 1yduA9 VAL 143 HB -0.02 0.03 0.07 -0.04 2.12 2.16 1yduA9 VAL 143 HG13 0.11 0.01 -0.15 -0.04 0.97 0.89 1yduA9 VAL 143 HG23 0.01 -0.00 -0.04 -0.04 0.95 0.87 1yduA9 TYR 144 H 0.20 0.97 0.28 -0.55 8.29 9.19 1yduA9 TYR 144 HA 0.08 0.03 0.86 -0.75 4.56 4.78 1yduA9 TYR 144 HB2 0.05 -0.07 -0.02 -0.04 3.06 2.98 1yduA9 TYR 144 HB3 0.05 0.04 -0.09 -0.04 2.98 2.93 1yduA9 TYR 144 HD2 0.03 -0.02 -0.19 -0.04 7.15 6.93 1yduA9 TYR 144 HE2 0.02 0.01 -0.14 -0.04 6.85 6.69 1yduA9 PHE 145 H 0.26 0.33 -0.13 -0.55 8.34 8.25 1yduA9 PHE 145 HA 0.06 0.11 0.74 -0.75 4.62 4.78 1yduA9 PHE 145 HB2 0.02 0.01 0.01 -0.04 3.15 3.15 1yduA9 PHE 145 HB3 0.03 0.22 0.15 -0.04 3.06 3.42 1yduA9 PHE 145 HD2 0.01 0.00 0.00 -0.04 7.28 7.25 1yduA9 PHE 145 HE2 -0.02 0.02 -0.05 -0.04 7.38 7.29 1yduA9 PHE 145 HZ -0.03 0.02 -0.07 -0.04 7.32 7.19 1yduA9 THR 146 H -0.06 0.33 0.18 -0.55 8.28 8.18 1yduA9 THR 146 HA -0.05 0.16 0.54 -0.75 4.39 4.29 1yduA9 THR 146 HB -0.03 0.01 0.15 -0.04 4.32 4.40 1yduA9 THR 146 HG23 0.03 0.02 -0.18 -0.04 1.22 1.04 1yduA9 ALA 147 H -0.72 0.19 -0.64 -0.55 8.40 6.69 1yduA9 ALA 147 HA -0.24 0.05 0.55 -0.75 4.34 3.95 1yduA9 ALA 147 HB3 -0.68 0.03 0.04 -0.04 1.41 0.75 1yduA9 GLY 148 H -0.09 0.55 0.18 -0.55 8.43 8.52 1yduA9 GLY 148 HA2 -0.03 0.05 0.35 -0.51 4.01 3.87 1yduA9 GLY 148 HA3 -0.04 0.06 0.48 -0.51 4.01 4.00 1yduA9 MET 149 H -0.06 0.42 -0.78 -0.55 8.47 7.50 1yduA9 MET 149 HA -0.01 0.02 0.29 -0.75 4.52 4.06 1yduA9 MET 149 HB2 -0.00 0.21 0.25 -0.04 2.15 2.57 1yduA9 MET 149 HB3 -0.00 -0.07 -0.13 -0.04 2.03 1.79 1yduA9 MET 149 HG2 0.01 -0.01 -0.11 -0.04 2.63 2.48 1yduA9 MET 149 HG3 0.01 0.00 -0.00 -0.04 2.56 2.53 1yduA9 MET 149 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.04 1yduA9 LYS 150 H 0.01 0.20 0.11 -0.55 8.42 8.18 1yduA9 LYS 150 HA 0.08 0.20 0.71 -0.75 4.32 4.55 1yduA9 LYS 150 HB2 0.13 -0.09 -0.00 -0.04 1.87 1.86 1yduA9 LYS 150 HB3 0.36 -0.04 0.20 -0.04 1.79 2.27 1yduA9 LYS 150 HG2 0.05 0.02 -0.28 -0.04 1.46 1.21 1yduA9 LYS 150 HG3 0.25 -0.05 -0.04 -0.04 1.46 1.58 1yduA9 LYS 150 HD2 0.10 -0.07 0.11 -0.04 1.69 1.79 1yduA9 LYS 150 HD3 0.06 0.12 0.25 -0.04 1.68 2.08 1yduA9 LYS 150 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 1yduA9 LYS 150 HE3 0.06 -0.02 -0.12 -0.04 2.99 2.87 1yduA9 LYS 151 H 0.13 0.10 0.18 -0.55 8.42 8.29 1yduA9 LYS 151 HA 0.09 0.09 0.51 -0.75 4.32 4.25 1yduA9 LYS 151 HB2 0.05 0.02 0.11 -0.04 1.87 2.01 1yduA9 LYS 151 HB3 0.04 0.03 0.15 -0.04 1.79 1.96 1yduA9 LYS 151 HG2 0.04 0.02 -0.00 -0.04 1.46 1.48 1yduA9 LYS 151 HG3 0.05 -0.03 0.06 -0.04 1.46 1.50 1yduA9 LYS 151 HD2 0.02 0.01 0.05 -0.04 1.69 1.72 1yduA9 LYS 151 HD3 0.02 0.00 0.04 -0.04 1.68 1.70 1yduA9 LYS 151 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 1yduA9 LYS 151 HE3 0.02 0.02 0.02 -0.04 2.99 3.01 1yduA9 SER 152 H 0.07 0.09 0.21 -0.55 8.46 8.28 1yduA9 SER 152 HA 0.07 -0.11 0.69 -0.75 4.49 4.39 1yduA9 SER 152 HB2 -0.26 0.18 0.19 -0.04 3.95 4.02 1yduA9 SER 152 HB3 0.11 -0.04 0.16 -0.04 3.93 4.12 1yduA9 ARG 153 H -0.10 0.85 0.36 -0.55 8.46 9.01 1yduA9 ARG 153 HA -0.06 0.13 0.87 -0.75 4.34 4.54 1yduA9 ARG 153 HB2 -0.07 0.07 -0.28 -0.04 1.90 1.57 1yduA9 ARG 153 HB3 -0.06 -0.02 -0.03 -0.04 1.80 1.64 1yduA9 ARG 153 HG2 -0.05 0.14 0.00 -0.04 1.67 1.72 1yduA9 ARG 153 HG3 -0.06 -0.03 0.10 -0.04 1.67 1.65 1yduA9 ARG 153 HD2 -0.12 0.06 -0.01 -0.04 3.22 3.11 1yduA9 ARG 153 HD3 -0.08 -0.01 -0.00 -0.04 3.22 3.09 1yduA9 SER 154 H -0.05 0.19 0.19 -0.55 8.46 8.24 1yduA9 SER 154 HA -0.07 0.09 0.96 -0.75 4.49 4.71 1yduA9 SER 154 HB2 -0.05 -0.05 0.11 -0.04 3.95 3.91 1yduA9 SER 154 HB3 -0.06 0.08 0.11 -0.04 3.93 4.02 1yduA9 ARG 155 H -0.05 0.18 0.22 -0.55 8.46 8.26 1yduA9 ARG 155 HA -0.03 0.16 0.76 -0.75 4.34 4.48 1yduA9 ARG 155 HB2 -0.01 0.08 0.14 -0.04 1.90 2.07 1yduA9 ARG 155 HB3 -0.02 0.12 0.17 -0.04 1.80 2.03 1yduA9 ARG 155 HG2 -0.03 -0.10 -0.10 -0.04 1.67 1.39 1yduA9 ARG 155 HG3 -0.04 0.01 -0.36 -0.04 1.67 1.24 1yduA9 ARG 155 HD2 -0.01 0.27 -0.10 -0.04 3.22 3.33 1yduA9 ARG 155 HD3 -0.01 0.06 -0.06 -0.04 3.22 3.17 1yduA9 ASP 156 H -0.06 -0.02 -0.18 -0.55 8.40 7.59 1yduA9 ASP 156 HA -0.08 0.13 0.26 -0.75 4.63 4.18 1yduA9 ASP 156 HB2 -0.07 -0.05 -0.02 -0.04 2.71 2.53 1yduA9 ASP 156 HB3 -0.07 0.08 -0.00 -0.04 2.70 2.67 1yduA9 ALA 157 H -0.08 0.03 -0.61 -0.55 8.40 7.19 1yduA9 ALA 157 HA -0.28 0.11 0.52 -0.75 4.34 3.93 1yduA9 ALA 157 HB3 -0.05 -0.01 0.02 -0.04 1.41 1.33 1yduA9 TYR 158 H -0.03 -0.15 -0.05 -0.55 8.29 7.52 1yduA9 TYR 158 HA -0.20 0.16 0.55 -0.75 4.56 4.32 1yduA9 TYR 158 HB2 -0.12 -0.10 -0.36 -0.04 3.06 2.44 1yduA9 TYR 158 HB3 -0.39 0.10 0.05 -0.04 2.98 2.70 1yduA9 TYR 158 HD2 -0.41 -0.02 -0.11 -0.04 7.15 6.57 1yduA9 TYR 158 HE2 -0.12 -0.05 -0.04 -0.04 6.85 6.60 1yduA9 GLY 159 H -0.01 -0.02 0.20 -0.55 8.43 8.06 1yduA9 GLY 159 HA2 -0.00 -0.19 0.55 -0.51 4.01 3.86 1yduA9 GLY 159 HA3 0.02 0.36 0.87 -0.51 4.01 4.75 1yduA9 VAL 160 H 0.05 0.54 -0.08 -0.55 8.24 8.20 1yduA9 VAL 160 HA -0.03 0.11 0.91 -0.75 4.13 4.37 1yduA9 VAL 160 HB 0.04 0.30 0.07 -0.04 2.12 2.48 1yduA9 VAL 160 HG13 -0.09 -0.02 -0.10 -0.04 0.97 0.71 1yduA9 VAL 160 HG23 0.04 -0.04 -0.16 -0.04 0.95 0.75 1yduA9 GLN 161 H -0.08 0.20 -0.04 -0.55 8.47 8.01 1yduA9 GLN 161 HA 0.16 0.17 0.81 -0.75 4.36 4.74 1yduA9 GLN 161 HB2 -0.13 -0.01 -0.05 -0.04 2.15 1.92 1yduA9 GLN 161 HB3 -0.03 0.13 -0.26 -0.04 2.02 1.82 1yduA9 GLN 161 HG2 0.17 -0.04 -0.21 -0.04 2.40 2.29 1yduA9 GLN 161 HG3 -0.01 -0.03 -0.10 -0.04 2.39 2.21 1yduA9 GLN 161 HE21 0.04 -0.02 -0.03 -0.04 6.97 6.92 1yduA9 GLN 161 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 1yduA9 ARG 162 H -0.11 0.38 0.16 -0.55 8.46 8.34 1yduA9 ARG 162 HA -0.14 0.09 0.22 -0.75 4.34 3.75 1yduA9 ARG 162 HB2 -0.13 -0.03 0.07 -0.04 1.90 1.77 1yduA9 ARG 162 HB3 -0.16 0.15 0.09 -0.04 1.80 1.84 1yduA9 ARG 162 HG2 -0.16 -0.00 -0.16 -0.04 1.67 1.31 1yduA9 ARG 162 HG3 -0.17 -0.03 -0.27 -0.04 1.67 1.16 1yduA9 ARG 162 HD2 -0.20 -0.04 -0.44 -0.04 3.22 2.50 1yduA9 ARG 162 HD3 -0.13 0.05 -0.42 -0.04 3.22 2.69 1yduA9 ASN 163 H -0.15 0.12 0.06 -0.55 8.53 8.02 1yduA9 ASN 163 HA -0.24 0.12 0.55 -0.75 4.76 4.44 1yduA9 ASN 163 HB2 -0.21 -0.06 0.19 -0.04 2.88 2.77 1yduA9 ASN 163 HB3 -0.27 0.03 0.06 -0.04 2.79 2.57 1yduA9 ASN 163 HD21 -0.34 -0.06 0.03 -0.04 7.03 6.62 1yduA9 ASN 163 HD22 -0.21 0.03 0.00 -0.04 7.74 7.52 1yduA9 GLY 164 H -0.30 0.43 0.34 -0.55 8.43 8.35 1yduA9 GLY 164 HA2 -0.11 0.19 0.75 -0.51 4.01 4.33 1yduA9 GLY 164 HA3 -0.15 0.04 0.20 -0.51 4.01 3.59 1yduA9 LEU 165 H -0.08 0.26 0.09 -0.55 8.37 8.09 1yduA9 LEU 165 HA -0.14 0.21 1.00 -0.75 4.35 4.66 1yduA9 LEU 165 HB2 -0.08 0.08 -0.02 -0.04 1.64 1.58 1yduA9 LEU 165 HB3 -0.11 0.02 -0.02 -0.04 1.64 1.49 1yduA9 LEU 165 HG -0.03 -0.03 0.09 -0.04 1.64 1.63 1yduA9 LEU 165 HD13 -0.04 0.01 -0.03 -0.04 0.93 0.84 1yduA9 LEU 165 HD23 -0.05 -0.01 0.03 -0.04 0.89 0.81 1yduA9 ARG 166 H -0.07 0.23 -0.02 -0.55 8.46 8.05 1yduA9 ARG 166 HA 0.01 0.11 0.70 -0.75 4.34 4.41 1yduA9 ARG 166 HB2 0.04 0.03 -0.02 -0.04 1.90 1.91 1yduA9 ARG 166 HB3 0.02 0.05 0.01 -0.04 1.80 1.83 1yduA9 ARG 166 HG2 -0.01 0.03 0.11 -0.04 1.67 1.76 1yduA9 ARG 166 HG3 0.03 -0.01 -0.06 -0.04 1.67 1.59 1yduA9 ARG 166 HD2 0.06 -0.01 0.04 -0.04 3.22 3.27 1yduA9 ARG 166 HD3 0.07 -0.04 0.04 -0.04 3.22 3.25 1yduA9 VAL 167 H 0.01 0.26 0.05 -0.55 8.24 8.01 1yduA9 VAL 167 HA 0.02 0.14 0.17 -0.75 4.13 3.70 1yduA9 VAL 167 HB 0.02 -0.02 0.19 -0.04 2.12 2.27 1yduA9 VAL 167 HG13 0.01 0.05 0.02 -0.04 0.97 1.01 1yduA9 VAL 167 HG23 0.02 0.01 0.04 -0.04 0.95 0.98 1yduA9 ASP 168 H 0.03 0.30 -1.12 -0.55 8.40 7.06 1yduA9 ASP 168 HA 0.04 0.14 0.60 -0.75 4.63 4.66 1yduA9 ASP 168 HB2 0.03 0.04 -0.21 -0.04 2.71 2.53 1yduA9 ASP 168 HB3 0.03 -0.16 -0.29 -0.04 2.70 2.24 1yduA9 LYS 169 H 0.06 0.28 -0.14 -0.55 8.42 8.07 1yduA9 LYS 169 HA 0.08 -0.06 0.23 -0.75 4.32 3.82 1yduA9 LYS 169 HB2 0.05 0.23 0.37 -0.04 1.87 2.48 1yduA9 LYS 169 HB3 0.03 0.08 -0.05 -0.04 1.79 1.81 1yduA9 LYS 169 HG2 0.06 -0.04 -0.08 -0.04 1.46 1.37 1yduA9 LYS 169 HG3 0.07 -0.03 0.08 -0.04 1.46 1.53 1yduA9 LYS 169 HD2 0.06 0.01 0.01 -0.04 1.69 1.73 1yduA9 LYS 169 HD3 0.06 -0.05 0.03 -0.04 1.68 1.68 1yduA9 LYS 169 HE2 0.06 -0.05 0.00 -0.04 2.99 2.96 1yduA9 LYS 169 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.91 1yduA9 PHE 170 H 0.19 0.12 0.02 -0.55 8.34 8.11 1yduA9 PHE 170 HA 0.01 0.29 0.80 -0.75 4.62 4.96 1yduA9 PHE 170 HB2 0.01 0.01 -0.01 -0.04 3.15 3.12 1yduA9 PHE 170 HB3 0.01 0.02 0.08 -0.04 3.06 3.14 1yduA9 PHE 170 HD2 0.01 0.01 0.02 -0.04 7.28 7.28 1yduA9 PHE 170 HE2 0.01 0.00 0.01 -0.04 7.38 7.36 1yduA9 PHE 170 HZ 0.01 -0.00 0.01 -0.04 7.32 7.29