============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 1 1.000 50.035 14.954 19.470 -99.200 -91.000 HIS 2 0.900 46.546 11.975 11.816 -99.200 -91.000 TYR 15 0.840 55.042 17.322 5.905 -99.200 -91.000 TYR 28 0.840 56.222 1.549 21.034 -99.200 -91.000 TYR 44 0.840 50.497 -12.443 20.397 -99.200 -91.000 PHE 47 1.000 59.420 -11.735 11.731 -99.200 -91.000 HIS 48 0.900 63.999 -7.315 17.320 -99.200 -91.000 TYR 49 0.840 56.704 -3.104 13.145 -99.200 -91.000 TYR 53 0.840 53.513 0.295 9.926 -99.200 -91.000 TRP 60 1.040 39.344 6.433 6.694 -99.200 -91.000 TRP6 60 1.020 40.249 6.371 8.873 -99.200 -91.000 TYR 61 0.840 44.609 1.969 0.907 -99.200 -91.000 PHE 67 1.000 48.381 4.647 1.326 -99.200 -91.000 TYR 78 0.840 64.821 9.212 19.765 -99.200 -91.000 PHE 91 1.000 54.012 -5.922 1.536 -99.200 -91.000 TYR 101 0.840 46.996 -2.852 -1.816 -99.200 -91.000 TYR 112 0.840 72.975 3.968 1.881 -99.200 -91.000 PHE 113 1.000 68.171 5.115 2.270 -99.200 -91.000 TRP 116 1.040 68.161 3.272 -2.745 -99.200 -91.000 TRP6 116 1.020 67.362 1.568 -1.327 -99.200 -91.000 PHE 126 1.000 65.105 -3.021 3.604 -99.200 -91.000 HIS 132 0.900 59.643 -14.769 6.320 -99.200 -91.000 PHE 133 1.000 57.749 -7.104 10.597 -99.200 -91.000 PHE 134 1.000 54.562 -5.394 6.880 -99.200 -91.000 TYR 137 0.840 52.925 -8.187 11.287 -99.200 -91.000 TRP 150 1.040 57.436 -5.825 -2.902 -99.200 -91.000 TRP6 150 1.020 57.693 -4.238 -1.164 -99.200 -91.000 TYR 167 0.840 41.738 13.371 7.445 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1udeA1 PHE 4 HA 0.05 -0.10 0.16 -0.75 4.62 3.98 1udeA1 PHE 4 HB2 -0.01 0.08 0.09 -0.04 3.15 3.27 1udeA1 PHE 4 HB3 0.05 -0.04 0.18 -0.04 3.06 3.21 1udeA1 PHE 4 HD2 0.01 0.05 0.07 -0.04 7.28 7.36 1udeA1 PHE 4 HE2 0.00 0.01 0.02 -0.04 7.38 7.38 1udeA1 PHE 4 HZ 0.00 -0.05 -0.02 -0.04 7.32 7.21 1udeA1 HIS 5 H 0.21 0.24 0.02 -0.55 8.41 8.34 1udeA1 HIS 5 HA 0.07 0.14 0.88 -0.75 4.63 4.97 1udeA1 HIS 5 HB2 0.14 0.07 0.10 -0.04 3.26 3.53 1udeA1 HIS 5 HB3 0.11 -0.03 0.29 -0.04 3.20 3.52 1udeA1 HIS 5 HD2 0.11 0.42 0.10 -0.04 6.97 7.56 1udeA1 HIS 5 HE1 0.17 -0.01 0.01 -0.04 7.75 7.87 1udeA1 ASP 6 H 0.08 0.13 -0.05 -0.55 8.40 8.02 1udeA1 ASP 6 HA 0.07 0.19 0.74 -0.75 4.63 4.87 1udeA1 ASP 6 HB2 0.00 -0.01 -0.05 -0.04 2.71 2.61 1udeA1 ASP 6 HB3 0.02 0.00 0.11 -0.04 2.70 2.79 1udeA1 LEU 7 H 0.05 -0.04 -0.10 -0.55 8.37 7.73 1udeA1 LEU 7 HA 0.03 0.06 0.55 -0.75 4.35 4.23 1udeA1 LEU 7 HB2 -0.01 -0.04 0.03 -0.04 1.64 1.58 1udeA1 LEU 7 HB3 0.02 0.05 0.00 -0.04 1.64 1.67 1udeA1 LEU 7 HG 0.16 0.31 -0.05 -0.04 1.64 2.02 1udeA1 LEU 7 HD13 0.05 -0.07 0.07 -0.04 0.93 0.95 1udeA1 LEU 7 HD23 -0.22 -0.01 -0.04 -0.04 0.89 0.58 1udeA1 GLU 8 H 0.12 0.02 0.11 -0.55 8.60 8.31 1udeA1 GLU 8 HA -0.02 0.24 0.54 -0.75 4.29 4.30 1udeA1 GLU 8 HB2 0.08 -0.08 0.10 -0.04 2.09 2.15 1udeA1 GLU 8 HB3 -0.01 0.09 0.17 -0.04 1.99 2.20 1udeA1 GLU 8 HG2 0.03 0.07 -0.08 -0.04 2.34 2.31 1udeA1 GLU 8 HG3 0.05 -0.05 0.04 -0.04 2.34 2.34 1udeA1 PRO 9 HA -0.04 0.22 0.46 -0.51 4.44 4.56 1udeA1 PRO 9 HB2 -0.06 -0.05 0.04 -0.04 2.28 2.17 1udeA1 PRO 9 HB3 -0.03 0.03 0.13 -0.04 2.02 2.10 1udeA1 PRO 9 HG2 -0.03 -0.05 0.13 -0.04 2.03 2.04 1udeA1 PRO 9 HG3 -0.09 0.31 0.18 -0.04 2.03 2.39 1udeA1 PRO 9 HD2 -0.04 0.04 0.22 -0.04 3.68 3.86 1udeA1 PRO 9 HD3 -0.06 0.12 0.21 -0.04 3.65 3.88 1udeA1 GLY 10 H -0.19 0.02 -0.52 -0.55 8.43 7.19 1udeA1 GLY 10 HA2 -2.47 -0.03 0.14 -0.51 4.01 1.13 1udeA1 GLY 10 HA3 -0.65 0.09 0.89 -0.51 4.01 3.82 1udeA1 PRO 11 HA -0.13 0.03 0.36 -0.51 4.44 4.19 1udeA1 PRO 11 HB2 -0.09 0.06 0.05 -0.04 2.28 2.25 1udeA1 PRO 11 HB3 -0.04 -0.03 0.10 -0.04 2.02 2.01 1udeA1 PRO 11 HG2 -0.00 0.02 -0.05 -0.04 2.03 1.96 1udeA1 PRO 11 HG3 -0.02 0.00 -0.04 -0.04 2.03 1.93 1udeA1 PRO 11 HD2 -0.34 0.23 -0.29 -0.04 3.68 3.24 1udeA1 PRO 11 HD3 -1.47 0.04 -0.08 -0.04 3.65 2.09 1udeA1 ASN 12 H -0.05 0.07 0.03 -0.55 8.53 8.03 1udeA1 ASN 12 HA -0.04 0.11 0.57 -0.75 4.76 4.64 1udeA1 ASN 12 HB2 -0.02 -0.01 0.06 -0.04 2.88 2.88 1udeA1 ASN 12 HB3 -0.02 -0.01 0.08 -0.04 2.79 2.81 1udeA1 ASN 12 HD21 -0.01 0.02 0.01 -0.04 7.03 7.02 1udeA1 ASN 12 HD22 -0.01 -0.00 0.04 -0.04 7.74 7.73 1udeA1 VAL 13 H -0.06 0.34 0.20 -0.55 8.24 8.17 1udeA1 VAL 13 HA -0.07 0.13 0.03 -0.75 4.13 3.46 1udeA1 VAL 13 HB -0.02 -0.09 0.07 -0.04 2.12 2.04 1udeA1 VAL 13 HG13 0.00 -0.01 -0.24 -0.04 0.97 0.68 1udeA1 VAL 13 HG23 -0.04 0.04 0.01 -0.04 0.95 0.91 1udeA1 PRO 14 HA 0.02 0.06 0.48 -0.51 4.44 4.49 1udeA1 PRO 14 HB2 0.01 -0.12 0.18 -0.04 2.28 2.31 1udeA1 PRO 14 HB3 0.02 -0.01 0.08 -0.04 2.02 2.06 1udeA1 PRO 14 HG2 0.01 -0.00 0.04 -0.04 2.03 2.03 1udeA1 PRO 14 HG3 0.01 0.02 0.03 -0.04 2.03 2.05 1udeA1 PRO 14 HD2 -0.01 0.13 -0.29 -0.04 3.68 3.46 1udeA1 PRO 14 HD3 -0.01 0.03 -0.10 -0.04 3.65 3.53 1udeA1 GLU 15 H 0.00 0.05 0.07 -0.55 8.60 8.18 1udeA1 GLU 15 HA 0.02 -0.01 0.37 -0.75 4.29 3.92 1udeA1 GLU 15 HB2 -0.00 0.04 0.05 -0.04 2.09 2.13 1udeA1 GLU 15 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 1udeA1 GLU 15 HG2 0.01 -0.05 0.13 -0.04 2.34 2.39 1udeA1 GLU 15 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 1udeA1 VAL 16 H -0.03 0.44 -0.63 -0.55 8.24 7.47 1udeA1 VAL 16 HA -0.01 0.25 0.76 -0.75 4.13 4.37 1udeA1 VAL 16 HB -0.04 -0.20 -0.09 -0.04 2.12 1.75 1udeA1 VAL 16 HG13 -0.01 0.01 -0.21 -0.04 0.97 0.71 1udeA1 VAL 16 HG23 0.00 -0.03 -0.24 -0.04 0.95 0.64 1udeA1 VAL 17 H -0.03 0.55 0.23 -0.55 8.24 8.43 1udeA1 VAL 17 HA -0.20 0.15 0.96 -0.75 4.13 4.29 1udeA1 VAL 17 HB -0.05 0.25 0.29 -0.04 2.12 2.57 1udeA1 VAL 17 HG13 -0.03 -0.03 -0.14 -0.04 0.97 0.74 1udeA1 VAL 17 HG23 -0.02 -0.04 -0.18 -0.04 0.95 0.67 1udeA1 TYR 18 H -0.06 0.62 0.27 -0.55 8.29 8.57 1udeA1 TYR 18 HA -0.01 0.14 0.84 -0.75 4.56 4.77 1udeA1 TYR 18 HB2 -0.03 0.15 -0.01 -0.04 3.06 3.13 1udeA1 TYR 18 HB3 -0.01 -0.07 -0.07 -0.04 2.98 2.79 1udeA1 TYR 18 HD2 -0.02 0.22 -0.13 -0.04 7.15 7.19 1udeA1 TYR 18 HE2 -0.01 -0.04 -0.09 -0.04 6.85 6.67 1udeA1 ALA 19 H 0.10 0.39 0.28 -0.55 8.40 8.63 1udeA1 ALA 19 HA 0.01 0.29 0.83 -0.75 4.34 4.72 1udeA1 ALA 19 HB3 -0.00 -0.03 -0.15 -0.04 1.41 1.19 1udeA1 LEU 20 H 0.03 0.69 0.18 -0.55 8.37 8.73 1udeA1 LEU 20 HA 0.03 0.16 0.64 -0.75 4.35 4.42 1udeA1 LEU 20 HB2 0.07 -0.02 0.03 -0.04 1.64 1.68 1udeA1 LEU 20 HB3 0.09 0.03 0.20 -0.04 1.64 1.92 1udeA1 LEU 20 HG 0.08 0.06 -0.27 -0.04 1.64 1.46 1udeA1 LEU 20 HD13 0.08 -0.01 -0.14 -0.04 0.93 0.81 1udeA1 LEU 20 HD23 0.20 0.01 -0.01 -0.04 0.89 1.04 1udeA1 ILE 21 H 0.03 0.54 0.14 -0.55 8.25 8.40 1udeA1 ILE 21 HA 0.01 0.05 0.29 -0.75 4.18 3.78 1udeA1 ILE 21 HB 0.02 -0.02 -0.03 -0.04 1.89 1.82 1udeA1 ILE 21 HG12 0.01 0.22 -0.10 -0.04 1.49 1.59 1udeA1 ILE 21 HG13 0.01 -0.07 -0.17 -0.04 1.21 0.94 1udeA1 ILE 21 HG23 0.02 0.01 -0.35 -0.04 0.93 0.57 1udeA1 ILE 21 HD13 0.01 -0.04 -0.43 -0.04 0.88 0.37 1udeA1 GLU 22 H 0.05 0.56 0.48 -0.55 8.60 9.15 1udeA1 GLU 22 HA 0.03 0.10 0.81 -0.75 4.29 4.48 1udeA1 GLU 22 HB2 0.15 0.04 0.10 -0.04 2.09 2.34 1udeA1 GLU 22 HB3 0.11 0.06 -0.07 -0.04 1.99 2.06 1udeA1 GLU 22 HG2 0.06 0.04 -0.14 -0.04 2.34 2.26 1udeA1 GLU 22 HG3 0.05 -0.02 -0.14 -0.04 2.34 2.19 1udeA1 ILE 23 H 0.08 0.59 0.35 -0.55 8.25 8.72 1udeA1 ILE 23 HA 0.08 0.27 1.16 -0.75 4.18 4.94 1udeA1 ILE 23 HB -0.22 -0.13 0.25 -0.04 1.89 1.74 1udeA1 ILE 23 HG12 0.01 -0.22 0.09 -0.04 1.49 1.33 1udeA1 ILE 23 HG13 0.08 0.02 -0.26 -0.04 1.21 1.01 1udeA1 ILE 23 HG23 -0.54 0.04 -0.02 -0.04 0.93 0.37 1udeA1 ILE 23 HD13 -0.44 0.00 0.01 -0.04 0.88 0.41 1udeA1 PRO 24 HA -0.02 -0.08 0.57 -0.51 4.44 4.40 1udeA1 PRO 24 HB2 -0.06 0.05 0.03 -0.04 2.28 2.25 1udeA1 PRO 24 HB3 -0.12 0.23 0.14 -0.04 2.02 2.23 1udeA1 PRO 24 HG2 -0.11 -0.02 0.10 -0.04 2.03 1.95 1udeA1 PRO 24 HG3 -0.09 0.04 0.00 -0.04 2.03 1.95 1udeA1 PRO 24 HD2 0.05 0.06 0.24 -0.04 3.68 4.00 1udeA1 PRO 24 HD3 -0.03 0.24 0.12 -0.04 3.65 3.94 1udeA1 LYS 25 H 0.01 -0.05 0.13 -0.55 8.42 7.95 1udeA1 LYS 25 HA 0.06 0.13 0.33 -0.75 4.32 4.09 1udeA1 LYS 25 HB2 0.03 -0.11 -0.24 -0.04 1.87 1.51 1udeA1 LYS 25 HB3 0.01 -0.04 -0.04 -0.04 1.79 1.68 1udeA1 LYS 25 HG2 0.04 0.04 -0.15 -0.04 1.46 1.35 1udeA1 LYS 25 HG3 0.05 -0.06 -0.21 -0.04 1.46 1.20 1udeA1 LYS 25 HD2 0.07 -0.02 -0.06 -0.04 1.69 1.63 1udeA1 LYS 25 HD3 0.07 -0.08 -0.13 -0.04 1.68 1.49 1udeA1 LYS 25 HE2 0.00 0.08 -0.14 -0.04 2.99 2.89 1udeA1 LYS 25 HE3 0.01 -0.09 -0.09 -0.04 2.99 2.79 1udeA1 GLY 26 H 0.08 0.77 0.26 -0.55 8.43 8.99 1udeA1 GLY 26 HA2 0.18 0.01 0.29 -0.51 4.01 3.98 1udeA1 GLY 26 HA3 0.10 0.03 0.42 -0.51 4.01 4.05 1udeA1 SER 27 H 0.08 0.21 -0.03 -0.55 8.46 8.18 1udeA1 SER 27 HA -0.03 0.10 0.90 -0.75 4.49 4.72 1udeA1 SER 27 HB2 0.07 -0.01 0.07 -0.04 3.95 4.04 1udeA1 SER 27 HB3 0.03 0.31 0.15 -0.04 3.93 4.39 1udeA1 ARG 28 H -0.11 0.08 0.25 -0.55 8.46 8.12 1udeA1 ARG 28 HA 0.06 0.27 0.98 -0.75 4.34 4.90 1udeA1 ARG 28 HB2 -0.41 -0.00 0.04 -0.04 1.90 1.49 1udeA1 ARG 28 HB3 -0.09 -0.06 0.05 -0.04 1.80 1.66 1udeA1 ARG 28 HG2 0.07 -0.11 0.21 -0.04 1.67 1.79 1udeA1 ARG 28 HG3 0.07 0.52 0.18 -0.04 1.67 2.40 1udeA1 ARG 28 HD2 0.06 -0.05 -0.07 -0.04 3.22 3.12 1udeA1 ARG 28 HD3 0.01 -0.07 -0.05 -0.04 3.22 3.07 1udeA1 ASN 29 H -0.08 -0.01 0.14 -0.55 8.53 8.04 1udeA1 ASN 29 HA -0.16 0.10 0.74 -0.75 4.76 4.68 1udeA1 ASN 29 HB2 -0.50 -0.01 0.09 -0.04 2.88 2.43 1udeA1 ASN 29 HB3 -0.68 0.02 -0.04 -0.04 2.79 2.05 1udeA1 ASN 29 HD21 0.05 0.01 0.01 -0.04 7.03 7.06 1udeA1 ASN 29 HD22 0.19 0.02 0.02 -0.04 7.74 7.93 1udeA1 LYS 30 H -0.19 0.91 0.40 -0.55 8.42 8.98 1udeA1 LYS 30 HA -0.16 0.11 0.73 -0.75 4.32 4.26 1udeA1 LYS 30 HB2 0.09 0.01 0.00 -0.04 1.87 1.94 1udeA1 LYS 30 HB3 -0.02 -0.06 0.17 -0.04 1.79 1.84 1udeA1 LYS 30 HG2 0.05 -0.02 -0.23 -0.04 1.46 1.22 1udeA1 LYS 30 HG3 0.14 0.02 -0.05 -0.04 1.46 1.53 1udeA1 LYS 30 HD2 0.12 0.01 -0.10 -0.04 1.69 1.68 1udeA1 LYS 30 HD3 0.01 -0.02 -0.14 -0.04 1.68 1.49 1udeA1 LYS 30 HE2 0.19 0.00 -0.11 -0.04 2.99 3.04 1udeA1 LYS 30 HE3 0.01 -0.00 -0.11 -0.04 2.99 2.85 1udeA1 TYR 31 H 0.01 0.25 0.14 -0.55 8.29 8.14 1udeA1 TYR 31 HA 0.01 0.12 1.25 -0.75 4.56 5.19 1udeA1 TYR 31 HB2 -0.02 0.24 0.09 -0.04 3.06 3.33 1udeA1 TYR 31 HB3 -0.01 -0.02 0.04 -0.04 2.98 2.95 1udeA1 TYR 31 HD2 -0.03 0.01 -0.07 -0.04 7.15 7.02 1udeA1 TYR 31 HE2 -0.02 -0.02 -0.01 -0.04 6.85 6.76 1udeA1 GLU 32 H 0.12 0.52 0.37 -0.55 8.60 9.07 1udeA1 GLU 32 HA 0.12 0.19 0.86 -0.75 4.29 4.71 1udeA1 GLU 32 HB2 0.09 0.03 -0.02 -0.04 2.09 2.15 1udeA1 GLU 32 HB3 0.10 0.01 -0.08 -0.04 1.99 1.97 1udeA1 GLU 32 HG2 0.06 -0.02 -0.04 -0.04 2.34 2.31 1udeA1 GLU 32 HG3 0.06 -0.06 -0.19 -0.04 2.34 2.11 1udeA1 LEU 33 H 0.07 0.17 0.05 -0.55 8.37 8.11 1udeA1 LEU 33 HA -0.03 0.17 0.61 -0.75 4.35 4.35 1udeA1 LEU 33 HB2 0.04 -0.07 0.05 -0.04 1.64 1.62 1udeA1 LEU 33 HB3 0.02 -0.03 0.15 -0.04 1.64 1.74 1udeA1 LEU 33 HG 0.03 -0.05 -0.02 -0.04 1.64 1.55 1udeA1 LEU 33 HD13 -0.13 0.00 -0.13 -0.04 0.93 0.64 1udeA1 LEU 33 HD23 -0.06 0.01 -0.02 -0.04 0.89 0.78 1udeA1 ASP 34 H -0.04 0.42 0.06 -0.55 8.40 8.28 1udeA1 ASP 34 HA 0.01 -0.06 0.24 -0.75 4.63 4.06 1udeA1 ASP 34 HB2 -0.03 0.10 -0.07 -0.04 2.71 2.67 1udeA1 ASP 34 HB3 -0.08 -0.07 -0.15 -0.04 2.70 2.36 1udeA1 LYS 35 H 0.02 0.03 0.08 -0.55 8.42 8.00 1udeA1 LYS 35 HA 0.03 0.19 0.38 -0.75 4.32 4.16 1udeA1 LYS 35 HB2 0.06 0.05 0.15 -0.04 1.87 2.08 1udeA1 LYS 35 HB3 0.03 -0.24 0.23 -0.04 1.79 1.77 1udeA1 LYS 35 HG2 0.03 0.08 -0.15 -0.04 1.46 1.39 1udeA1 LYS 35 HG3 0.07 0.06 0.02 -0.04 1.46 1.57 1udeA1 LYS 35 HD2 0.02 -0.07 0.02 -0.04 1.69 1.63 1udeA1 LYS 35 HD3 0.03 0.04 0.00 -0.04 1.68 1.71 1udeA1 LYS 35 HE2 0.04 -0.08 0.06 -0.04 2.99 2.97 1udeA1 LYS 35 HE3 0.03 -0.00 0.03 -0.04 2.99 3.01 1udeA1 GLU 36 H 0.02 0.02 0.05 -0.55 8.60 8.13 1udeA1 GLU 36 HA 0.02 0.13 0.35 -0.75 4.29 4.05 1udeA1 GLU 36 HB2 0.01 -0.14 0.15 -0.04 2.09 2.07 1udeA1 GLU 36 HB3 0.02 0.05 0.01 -0.04 1.99 2.03 1udeA1 GLU 36 HG2 0.02 0.07 0.03 -0.04 2.34 2.42 1udeA1 GLU 36 HG3 0.02 -0.05 0.09 -0.04 2.34 2.36 1udeA1 THR 37 H -0.00 -0.02 -0.09 -0.55 8.28 7.62 1udeA1 THR 37 HA 0.02 0.05 0.28 -0.75 4.39 3.99 1udeA1 THR 37 HB -0.06 0.00 -0.02 -0.04 4.32 4.20 1udeA1 THR 37 HG23 -0.05 -0.03 -0.06 -0.04 1.22 1.04 1udeA1 GLY 38 H -0.09 0.07 -0.51 -0.55 8.43 7.35 1udeA1 GLY 38 HA2 -0.18 0.21 0.25 -0.51 4.01 3.78 1udeA1 GLY 38 HA3 -0.29 0.20 0.78 -0.51 4.01 4.18 1udeA1 LEU 39 H -0.26 -0.08 -0.70 -0.55 8.37 6.78 1udeA1 LEU 39 HA -0.44 0.12 0.28 -0.75 4.35 3.55 1udeA1 LEU 39 HB2 -0.16 0.04 0.01 -0.04 1.64 1.49 1udeA1 LEU 39 HB3 -0.11 -0.04 -0.03 -0.04 1.64 1.42 1udeA1 LEU 39 HG -0.08 0.06 0.11 -0.04 1.64 1.69 1udeA1 LEU 39 HD13 -0.10 0.02 0.06 -0.04 0.93 0.87 1udeA1 LEU 39 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.83 1udeA1 LEU 40 H -0.12 0.07 0.13 -0.55 8.37 7.90 1udeA1 LEU 40 HA -0.06 0.17 0.50 -0.75 4.35 4.20 1udeA1 LEU 40 HB2 -0.09 -0.03 0.14 -0.04 1.64 1.62 1udeA1 LEU 40 HB3 -0.05 -0.05 -0.13 -0.04 1.64 1.37 1udeA1 LEU 40 HG -0.14 0.05 -0.02 -0.04 1.64 1.49 1udeA1 LEU 40 HD13 -0.42 -0.01 -0.03 -0.04 0.93 0.43 1udeA1 LEU 40 HD23 -0.04 0.03 0.01 -0.04 0.89 0.85 1udeA1 LYS 41 H 0.06 0.48 0.31 -0.55 8.42 8.71 1udeA1 LYS 41 HA 0.05 0.12 0.94 -0.75 4.32 4.68 1udeA1 LYS 41 HB2 0.02 0.00 -0.14 -0.04 1.87 1.71 1udeA1 LYS 41 HB3 0.04 0.12 0.05 -0.04 1.79 1.96 1udeA1 LYS 41 HG2 0.04 -0.04 -0.18 -0.04 1.46 1.24 1udeA1 LYS 41 HG3 0.05 0.05 -0.61 -0.04 1.46 0.90 1udeA1 LYS 41 HD2 0.03 0.01 -0.03 -0.04 1.69 1.65 1udeA1 LYS 41 HD3 0.02 -0.06 -0.06 -0.04 1.68 1.54 1udeA1 LYS 41 HE2 0.03 -0.03 -0.08 -0.04 2.99 2.86 1udeA1 LYS 41 HE3 0.03 0.12 -0.09 -0.04 2.99 3.01 1udeA1 LEU 42 H 0.09 0.17 0.07 -0.55 8.37 8.16 1udeA1 LEU 42 HA 0.05 0.09 0.59 -0.75 4.35 4.32 1udeA1 LEU 42 HB2 0.10 -0.00 0.09 -0.04 1.64 1.80 1udeA1 LEU 42 HB3 0.04 0.01 0.17 -0.04 1.64 1.82 1udeA1 LEU 42 HG 0.00 -0.01 -0.03 -0.04 1.64 1.57 1udeA1 LEU 42 HD13 -0.03 0.00 -0.29 -0.04 0.93 0.58 1udeA1 LEU 42 HD23 -0.24 0.03 -0.08 -0.04 0.89 0.56 1udeA1 ASP 43 H 0.00 0.45 0.54 -0.55 8.40 8.84 1udeA1 ASP 43 HA 0.02 -0.01 0.39 -0.75 4.63 4.28 1udeA1 ASP 43 HB2 0.04 -0.10 -0.01 -0.04 2.71 2.60 1udeA1 ASP 43 HB3 0.00 0.05 -0.03 -0.04 2.70 2.69 1udeA1 ARG 44 H -0.07 0.39 0.16 -0.55 8.46 8.38 1udeA1 ARG 44 HA 0.00 0.06 0.22 -0.75 4.34 3.87 1udeA1 ARG 44 HB2 0.08 -0.04 0.12 -0.04 1.90 2.02 1udeA1 ARG 44 HB3 0.01 0.41 0.17 -0.04 1.80 2.35 1udeA1 ARG 44 HG2 -0.02 -0.09 -0.27 -0.04 1.67 1.25 1udeA1 ARG 44 HG3 0.01 -0.03 -0.51 -0.04 1.67 1.10 1udeA1 ARG 44 HD2 -0.06 0.02 -0.15 -0.04 3.22 2.99 1udeA1 ARG 44 HD3 -0.16 -0.03 -0.13 -0.04 3.22 2.85 1udeA1 VAL 45 H 0.06 0.22 0.10 -0.55 8.24 8.07 1udeA1 VAL 45 HA -0.01 0.11 0.87 -0.75 4.13 4.35 1udeA1 VAL 45 HB 0.01 -0.01 0.16 -0.04 2.12 2.24 1udeA1 VAL 45 HG13 0.00 0.06 -0.11 -0.04 0.97 0.88 1udeA1 VAL 45 HG23 -0.03 -0.02 -0.04 -0.04 0.95 0.82 1udeA1 LEU 46 H 0.07 0.43 0.25 -0.55 8.37 8.57 1udeA1 LEU 46 HA 0.08 -0.05 0.34 -0.75 4.35 3.96 1udeA1 LEU 46 HB2 0.16 0.11 0.24 -0.04 1.64 2.10 1udeA1 LEU 46 HB3 0.14 -0.06 0.17 -0.04 1.64 1.85 1udeA1 LEU 46 HG 0.20 0.15 0.09 -0.04 1.64 2.04 1udeA1 LEU 46 HD13 0.28 0.02 -0.03 -0.04 0.93 1.15 1udeA1 LEU 46 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 1udeA1 TYR 47 H 0.22 0.11 0.23 -0.55 8.29 8.30 1udeA1 TYR 47 HA -0.01 0.14 0.52 -0.75 4.56 4.46 1udeA1 TYR 47 HB2 -0.04 -0.04 0.09 -0.04 3.06 3.04 1udeA1 TYR 47 HB3 -0.02 -0.02 0.11 -0.04 2.98 3.00 1udeA1 TYR 47 HD2 -0.03 0.04 -0.09 -0.04 7.15 7.03 1udeA1 TYR 47 HE2 -0.03 0.00 -0.00 -0.04 6.85 6.78 1udeA1 THR 48 H 0.14 0.15 -0.31 -0.55 8.28 7.72 1udeA1 THR 48 HA 0.03 0.19 0.76 -0.75 4.39 4.62 1udeA1 THR 48 HB -0.02 -0.04 -0.12 -0.04 4.32 4.09 1udeA1 THR 48 HG23 -0.10 0.01 -0.00 -0.04 1.22 1.09 1udeA1 PRO 49 HA 0.14 0.14 0.33 -0.51 4.44 4.54 1udeA1 PRO 49 HB2 -0.03 -0.01 0.17 -0.04 2.28 2.36 1udeA1 PRO 49 HB3 0.06 0.02 0.12 -0.04 2.02 2.17 1udeA1 PRO 49 HG2 -0.02 0.01 0.07 -0.04 2.03 2.05 1udeA1 PRO 49 HG3 0.02 0.06 0.04 -0.04 2.03 2.10 1udeA1 PRO 49 HD2 -0.09 0.08 0.11 -0.04 3.68 3.75 1udeA1 PRO 49 HD3 -0.01 0.17 0.21 -0.04 3.65 3.97 1udeA1 PHE 50 H 0.28 0.85 0.29 -0.55 8.34 9.21 1udeA1 PHE 50 HA 0.21 0.09 0.69 -0.75 4.62 4.85 1udeA1 PHE 50 HB2 0.19 0.04 0.05 -0.04 3.15 3.39 1udeA1 PHE 50 HB3 0.54 0.01 -0.17 -0.04 3.06 3.40 1udeA1 PHE 50 HD2 0.09 0.01 0.02 -0.04 7.28 7.36 1udeA1 PHE 50 HE2 0.07 -0.04 -0.11 -0.04 7.38 7.25 1udeA1 PHE 50 HZ 0.26 -0.01 -0.16 -0.04 7.32 7.37 1udeA1 HIS 51 H 0.44 0.27 0.14 -0.55 8.41 8.71 1udeA1 HIS 51 HA 0.20 0.30 0.50 -0.75 4.63 4.87 1udeA1 HIS 51 HB2 0.07 -0.05 -0.03 -0.04 3.26 3.22 1udeA1 HIS 51 HB3 0.08 -0.07 -0.26 -0.04 3.20 2.91 1udeA1 HIS 51 HD2 0.06 0.10 -0.02 -0.04 6.97 7.06 1udeA1 HIS 51 HE1 0.06 -0.04 -0.16 -0.04 7.75 7.57 1udeA1 TYR 52 H 0.37 0.50 0.20 -0.55 8.29 8.81 1udeA1 TYR 52 HA -0.92 0.07 0.43 -0.75 4.56 3.38 1udeA1 TYR 52 HB2 -0.04 0.02 0.16 -0.04 3.06 3.16 1udeA1 TYR 52 HB3 -0.15 -0.02 0.07 -0.04 2.98 2.84 1udeA1 TYR 52 HD2 0.02 0.08 0.03 -0.04 7.15 7.23 1udeA1 TYR 52 HE2 -0.19 -0.00 -0.08 -0.04 6.85 6.53 1udeA1 PRO 53 HA -0.05 0.16 0.74 -0.51 4.44 4.78 1udeA1 PRO 53 HB2 -0.21 -0.03 0.11 -0.04 2.28 2.12 1udeA1 PRO 53 HB3 -0.28 0.07 0.07 -0.04 2.02 1.84 1udeA1 PRO 53 HG2 -0.41 -0.00 -0.12 -0.04 2.03 1.45 1udeA1 PRO 53 HG3 -0.69 0.07 0.01 -0.04 2.03 1.38 1udeA1 PRO 53 HD2 -0.89 0.06 0.18 -0.04 3.68 2.98 1udeA1 PRO 53 HD3 -1.77 0.19 0.21 -0.04 3.65 2.25 1udeA1 VAL 54 H 0.01 0.17 -0.16 -0.55 8.24 7.72 1udeA1 VAL 54 HA 0.11 0.13 0.58 -0.75 4.13 4.19 1udeA1 VAL 54 HB 0.12 0.05 -0.16 -0.04 2.12 2.08 1udeA1 VAL 54 HG13 0.08 -0.03 -0.41 -0.04 0.97 0.57 1udeA1 VAL 54 HG23 0.17 -0.02 -0.32 -0.04 0.95 0.74 1udeA1 ASP 55 H 0.06 0.73 0.24 -0.55 8.40 8.88 1udeA1 ASP 55 HA 0.06 0.25 1.00 -0.75 4.63 5.18 1udeA1 ASP 55 HB2 0.01 0.14 0.19 -0.04 2.71 3.01 1udeA1 ASP 55 HB3 0.02 0.01 -0.01 -0.04 2.70 2.67 1udeA1 TYR 56 H 0.16 0.53 0.23 -0.55 8.29 8.66 1udeA1 TYR 56 HA 0.08 0.24 0.87 -0.75 4.56 5.00 1udeA1 TYR 56 HB2 0.24 -0.03 0.02 -0.04 3.06 3.24 1udeA1 TYR 56 HB3 -0.05 -0.05 0.17 -0.04 2.98 3.02 1udeA1 TYR 56 HD2 0.19 -0.05 -0.13 -0.04 7.15 7.13 1udeA1 TYR 56 HE2 0.17 -0.01 -0.10 -0.04 6.85 6.87 1udeA1 GLY 57 H -0.42 0.56 0.31 -0.55 8.43 8.33 1udeA1 GLY 57 HA2 -0.05 0.02 0.56 -0.51 4.01 4.03 1udeA1 GLY 57 HA3 -0.06 0.14 0.33 -0.51 4.01 3.91 1udeA1 ILE 58 H -0.01 0.66 0.28 -0.55 8.25 8.63 1udeA1 ILE 58 HA -0.10 0.17 1.05 -0.75 4.18 4.55 1udeA1 ILE 58 HB 0.10 0.05 -0.08 -0.04 1.89 1.92 1udeA1 ILE 58 HG12 0.11 0.02 0.05 -0.04 1.49 1.63 1udeA1 ILE 58 HG13 0.14 -0.01 -0.34 -0.04 1.21 0.96 1udeA1 ILE 58 HG23 0.04 -0.02 -0.28 -0.04 0.93 0.62 1udeA1 ILE 58 HD13 0.38 0.01 -0.08 -0.04 0.88 1.15 1udeA1 ILE 59 H -0.02 0.52 0.20 -0.55 8.25 8.40 1udeA1 ILE 59 HA -0.01 0.30 0.79 -0.75 4.18 4.50 1udeA1 ILE 59 HB 0.06 -0.09 0.17 -0.04 1.89 1.99 1udeA1 ILE 59 HG12 -0.07 0.08 -0.05 -0.04 1.49 1.41 1udeA1 ILE 59 HG13 -0.15 -0.02 -0.08 -0.04 1.21 0.92 1udeA1 ILE 59 HG23 0.01 0.06 0.01 -0.04 0.93 0.97 1udeA1 ILE 59 HD13 -0.13 -0.03 -0.09 -0.04 0.88 0.58 1udeA1 PRO 60 HA -0.60 -0.03 0.39 -0.51 4.44 3.70 1udeA1 PRO 60 HB2 -0.06 0.16 -0.41 -0.04 2.28 1.92 1udeA1 PRO 60 HB3 -0.20 -0.00 -0.09 -0.04 2.02 1.68 1udeA1 PRO 60 HG2 0.07 -0.04 -0.05 -0.04 2.03 1.97 1udeA1 PRO 60 HG3 -0.02 0.03 0.00 -0.04 2.03 2.00 1udeA1 PRO 60 HD2 0.05 0.13 0.19 -0.04 3.68 4.01 1udeA1 PRO 60 HD3 0.03 0.22 0.29 -0.04 3.65 4.14 1udeA1 ARG 61 H -0.70 0.09 0.17 -0.55 8.46 7.46 1udeA1 ARG 61 HA -1.86 0.02 0.36 -0.75 4.34 2.10 1udeA1 ARG 61 HB2 -0.27 0.13 0.18 -0.04 1.90 1.89 1udeA1 ARG 61 HB3 -0.52 -0.05 0.20 -0.04 1.80 1.39 1udeA1 ARG 61 HG2 -0.34 -0.07 -0.16 -0.04 1.67 1.06 1udeA1 ARG 61 HG3 -0.15 -0.05 -0.06 -0.04 1.67 1.36 1udeA1 ARG 61 HD2 -0.17 -0.02 0.03 -0.04 3.22 3.03 1udeA1 ARG 61 HD3 -0.02 0.08 -0.13 -0.04 3.22 3.11 1udeA1 THR 62 H -0.05 0.18 0.09 -0.55 8.28 7.95 1udeA1 THR 62 HA 0.17 0.31 0.82 -0.75 4.39 4.94 1udeA1 THR 62 HB 0.21 -0.10 -0.06 -0.04 4.32 4.33 1udeA1 THR 62 HG23 0.06 0.05 -0.35 -0.04 1.22 0.94 1udeA1 TRP 63 H 0.36 0.66 0.23 -0.55 7.97 8.68 1udeA1 TRP 63 HA 0.18 0.08 0.65 -0.75 4.62 4.78 1udeA1 TRP 63 HB2 0.23 0.00 -0.33 -0.04 3.23 3.09 1udeA1 TRP 63 HB3 0.10 -0.01 -0.23 -0.04 3.23 3.06 1udeA1 TRP 63 HD1 0.02 0.00 -0.18 -0.04 7.22 7.02 1udeA1 TRP 63 HE1 0.01 0.01 -0.05 -0.04 10.20 10.14 1udeA1 TRP 63 HE3 0.24 0.19 -0.05 -0.04 7.59 7.93 1udeA1 TRP 63 HZ2 0.04 0.05 -0.13 -0.04 7.44 7.37 1udeA1 TRP 63 HZ3 0.16 0.00 -0.02 -0.04 7.13 7.24 1udeA1 TRP 63 HH2 0.07 0.00 -0.10 -0.04 7.19 7.13 1udeA1 TYR 64 H -0.33 0.53 0.17 -0.55 8.29 8.11 1udeA1 TYR 64 HA -0.20 0.22 0.97 -0.75 4.56 4.79 1udeA1 TYR 64 HB2 -0.08 0.03 -0.03 -0.04 3.06 2.94 1udeA1 TYR 64 HB3 -0.19 -0.04 0.00 -0.04 2.98 2.71 1udeA1 TYR 64 HD2 -0.26 0.09 0.12 -0.04 7.15 7.06 1udeA1 TYR 64 HE2 -0.35 -0.06 0.05 -0.04 6.85 6.44 1udeA1 GLU 65 H -1.26 0.11 0.15 -0.55 8.60 7.06 1udeA1 GLU 65 HA -0.32 0.08 0.31 -0.75 4.29 3.60 1udeA1 GLU 65 HB2 -0.54 0.04 0.24 -0.04 2.09 1.79 1udeA1 GLU 65 HB3 -0.37 0.01 0.08 -0.04 1.99 1.67 1udeA1 GLU 65 HG2 -1.74 -0.03 0.18 -0.04 2.34 0.71 1udeA1 GLU 65 HG3 -0.70 -0.02 0.11 -0.04 2.34 1.69 1udeA1 ASP 66 H -0.24 0.09 -0.08 -0.55 8.40 7.62 1udeA1 ASP 66 HA -0.13 0.00 0.37 -0.75 4.63 4.11 1udeA1 ASP 66 HB2 -0.10 -0.08 -0.02 -0.04 2.71 2.47 1udeA1 ASP 66 HB3 -0.15 -0.05 -0.03 -0.04 2.70 2.43 1udeA1 GLY 67 H -0.47 0.00 -0.14 -0.55 8.43 7.27 1udeA1 GLY 67 HA2 -0.78 0.07 0.27 -0.51 4.01 3.06 1udeA1 GLY 67 HA3 -0.06 0.16 0.93 -0.51 4.01 4.52 1udeA1 ASP 68 H -1.32 0.32 0.27 -0.55 8.40 7.13 1udeA1 ASP 68 HA -0.71 0.13 0.51 -0.75 4.63 3.81 1udeA1 ASP 68 HB2 -0.23 -0.15 -0.13 -0.04 2.71 2.16 1udeA1 ASP 68 HB3 -0.11 0.10 -0.02 -0.04 2.70 2.63 1udeA1 PRO 69 HA 0.31 0.39 0.44 -0.51 4.44 5.06 1udeA1 PRO 69 HB2 0.18 0.02 -0.03 -0.04 2.28 2.41 1udeA1 PRO 69 HB3 0.40 0.08 0.15 -0.04 2.02 2.61 1udeA1 PRO 69 HG2 0.11 -0.03 -0.02 -0.04 2.03 2.06 1udeA1 PRO 69 HG3 0.23 0.07 0.04 -0.04 2.03 2.33 1udeA1 PRO 69 HD2 0.07 0.06 0.21 -0.04 3.68 3.97 1udeA1 PRO 69 HD3 0.45 0.17 0.18 -0.04 3.65 4.40 1udeA1 PHE 70 H 0.26 0.19 -0.04 -0.55 8.34 8.20 1udeA1 PHE 70 HA -0.14 0.05 0.57 -0.75 4.62 4.34 1udeA1 PHE 70 HB2 -0.02 -0.02 -0.01 -0.04 3.15 3.05 1udeA1 PHE 70 HB3 -0.05 0.01 0.11 -0.04 3.06 3.09 1udeA1 PHE 70 HD2 -0.29 0.03 0.03 -0.04 7.28 7.00 1udeA1 PHE 70 HE2 -0.37 -0.01 -0.24 -0.04 7.38 6.72 1udeA1 PHE 70 HZ -0.16 -0.08 -0.19 -0.04 7.32 6.85 1udeA1 ASP 71 H -0.04 0.17 0.23 -0.55 8.40 8.21 1udeA1 ASP 71 HA -0.22 0.20 0.69 -0.75 4.63 4.54 1udeA1 ASP 71 HB2 -0.08 0.02 0.16 -0.04 2.71 2.78 1udeA1 ASP 71 HB3 -0.36 -0.03 0.02 -0.04 2.70 2.29 1udeA1 ILE 72 H -0.35 0.54 0.16 -0.55 8.25 8.06 1udeA1 ILE 72 HA -0.25 0.08 1.06 -0.75 4.18 4.31 1udeA1 ILE 72 HB -0.23 0.08 -0.25 -0.04 1.89 1.45 1udeA1 ILE 72 HG12 -0.07 -0.01 -0.44 -0.04 1.49 0.93 1udeA1 ILE 72 HG13 -0.12 -0.07 -0.13 -0.04 1.21 0.85 1udeA1 ILE 72 HG23 -0.12 0.01 -0.36 -0.04 0.93 0.42 1udeA1 ILE 72 HD13 -0.06 0.01 -0.28 -0.04 0.88 0.50 1udeA1 MET 73 H -0.03 0.53 0.19 -0.55 8.47 8.62 1udeA1 MET 73 HA 0.08 0.25 0.95 -0.75 4.52 5.04 1udeA1 MET 73 HB2 0.14 -0.04 0.16 -0.04 2.15 2.38 1udeA1 MET 73 HB3 0.17 -0.04 -0.13 -0.04 2.03 2.00 1udeA1 MET 73 HG2 0.41 0.02 -0.23 -0.04 2.63 2.79 1udeA1 MET 73 HG3 0.14 0.01 -0.21 -0.04 2.56 2.46 1udeA1 MET 73 HE3 0.21 0.02 -0.22 -0.04 2.10 2.07 1udeA1 VAL 74 H 0.04 0.71 0.20 -0.55 8.24 8.63 1udeA1 VAL 74 HA -0.03 0.48 0.89 -0.75 4.13 4.72 1udeA1 VAL 74 HB -0.02 -0.06 -0.01 -0.04 2.12 1.99 1udeA1 VAL 74 HG13 -0.08 0.02 -0.37 -0.04 0.97 0.49 1udeA1 VAL 74 HG23 -0.02 0.02 -0.32 -0.04 0.95 0.59 1udeA1 ILE 75 H -0.12 0.50 0.27 -0.55 8.25 8.35 1udeA1 ILE 75 HA 0.04 0.02 0.54 -0.75 4.18 4.03 1udeA1 ILE 75 HB -0.52 0.00 0.15 -0.04 1.89 1.48 1udeA1 ILE 75 HG12 0.54 0.02 -0.05 -0.04 1.49 1.96 1udeA1 ILE 75 HG13 0.15 0.05 -0.06 -0.04 1.21 1.31 1udeA1 ILE 75 HG23 -0.20 -0.00 -0.12 -0.04 0.93 0.56 1udeA1 ILE 75 HD13 0.42 -0.01 -0.11 -0.04 0.88 1.14 1udeA1 MET 76 H -0.03 0.26 0.15 -0.55 8.47 8.30 1udeA1 MET 76 HA -0.07 0.08 0.72 -0.75 4.52 4.50 1udeA1 MET 76 HB2 -0.04 0.05 -0.26 -0.04 2.15 1.86 1udeA1 MET 76 HB3 -0.02 -0.00 -0.22 -0.04 2.03 1.75 1udeA1 MET 76 HG2 -0.02 -0.06 -0.14 -0.04 2.63 2.38 1udeA1 MET 76 HG3 -0.02 0.11 -0.17 -0.04 2.56 2.44 1udeA1 MET 76 HE3 0.00 -0.00 -0.05 -0.04 2.10 2.01 1udeA1 ARG 77 H 0.05 0.11 0.05 -0.55 8.46 8.11 1udeA1 ARG 77 HA -0.08 0.09 0.46 -0.75 4.34 4.05 1udeA1 ARG 77 HB2 -0.09 -0.04 0.16 -0.04 1.90 1.88 1udeA1 ARG 77 HB3 -0.16 0.04 0.04 -0.04 1.80 1.67 1udeA1 ARG 77 HG2 -0.33 0.04 -0.02 -0.04 1.67 1.32 1udeA1 ARG 77 HG3 -0.12 -0.03 0.02 -0.04 1.67 1.50 1udeA1 ARG 77 HD2 -0.54 0.03 0.01 -0.04 3.22 2.68 1udeA1 ARG 77 HD3 -1.64 0.00 -0.01 -0.04 3.22 1.54 1udeA1 GLU 78 H -0.03 0.06 -0.06 -0.55 8.60 8.03 1udeA1 GLU 78 HA -0.03 0.20 0.69 -0.75 4.29 4.40 1udeA1 GLU 78 HB2 -0.03 -0.04 -0.02 -0.04 2.09 1.96 1udeA1 GLU 78 HB3 -0.02 -0.09 0.11 -0.04 1.99 1.95 1udeA1 GLU 78 HG2 -0.01 0.20 -0.18 -0.04 2.34 2.32 1udeA1 GLU 78 HG3 -0.02 0.03 -0.02 -0.04 2.34 2.28 1udeA1 PRO 79 HA -0.03 -0.08 0.33 -0.51 4.44 4.15 1udeA1 PRO 79 HB2 -0.10 0.09 -0.03 -0.04 2.28 2.20 1udeA1 PRO 79 HB3 -0.03 -0.01 0.08 -0.04 2.02 2.02 1udeA1 PRO 79 HG2 -0.08 -0.03 0.00 -0.04 2.03 1.89 1udeA1 PRO 79 HG3 -0.03 0.12 -0.01 -0.04 2.03 2.07 1udeA1 PRO 79 HD2 -0.03 0.04 0.23 -0.04 3.68 3.88 1udeA1 PRO 79 HD3 -0.02 0.22 0.07 -0.04 3.65 3.88 1udeA1 THR 80 H -0.05 0.03 0.15 -0.55 8.28 7.86 1udeA1 THR 80 HA -0.03 0.20 0.79 -0.75 4.39 4.60 1udeA1 THR 80 HB 0.06 -0.03 0.07 -0.04 4.32 4.38 1udeA1 THR 80 HG23 0.02 0.01 -0.08 -0.04 1.22 1.12 1udeA1 TYR 81 H 0.28 0.09 0.07 -0.55 8.29 8.18 1udeA1 TYR 81 HA -0.03 0.18 0.51 -0.75 4.56 4.46 1udeA1 TYR 81 HB2 -0.02 -0.05 0.03 -0.04 3.06 2.98 1udeA1 TYR 81 HB3 -0.04 0.11 0.00 -0.04 2.98 3.02 1udeA1 TYR 81 HD2 -0.02 -0.02 0.03 -0.04 7.15 7.09 1udeA1 TYR 81 HE2 -0.01 -0.00 -0.03 -0.04 6.85 6.77 1udeA1 PRO 82 HA -0.02 -0.04 0.17 -0.51 4.44 4.04 1udeA1 PRO 82 HB2 -0.15 0.02 0.01 -0.04 2.28 2.12 1udeA1 PRO 82 HB3 -0.19 0.24 0.07 -0.04 2.02 2.10 1udeA1 PRO 82 HG2 -0.09 -0.01 0.10 -0.04 2.03 1.98 1udeA1 PRO 82 HG3 -0.33 0.02 0.08 -0.04 2.03 1.77 1udeA1 PRO 82 HD2 0.03 0.03 0.19 -0.04 3.68 3.88 1udeA1 PRO 82 HD3 -0.13 0.17 0.17 -0.04 3.65 3.82 1udeA1 LEU 83 H 0.02 0.37 0.13 -0.55 8.37 8.34 1udeA1 LEU 83 HA 0.04 0.12 0.33 -0.75 4.35 4.09 1udeA1 LEU 83 HB2 0.04 0.17 0.33 -0.04 1.64 2.14 1udeA1 LEU 83 HB3 0.09 -0.06 0.17 -0.04 1.64 1.79 1udeA1 LEU 83 HG -0.04 -0.02 -0.46 -0.04 1.64 1.08 1udeA1 LEU 83 HD13 -0.08 -0.04 -0.03 -0.04 0.93 0.74 1udeA1 LEU 83 HD23 -0.03 0.05 -0.05 -0.04 0.89 0.82 1udeA1 THR 84 H 0.05 0.43 -0.07 -0.55 8.28 8.15 1udeA1 THR 84 HA 0.03 0.13 0.80 -0.75 4.39 4.59 1udeA1 THR 84 HB 0.04 -0.02 0.11 -0.04 4.32 4.40 1udeA1 THR 84 HG23 0.11 0.12 0.04 -0.04 1.22 1.45 1udeA1 ILE 85 H -0.02 0.10 0.18 -0.55 8.25 7.97 1udeA1 ILE 85 HA -0.02 0.22 0.69 -0.75 4.18 4.32 1udeA1 ILE 85 HB -0.12 -0.04 0.11 -0.04 1.89 1.79 1udeA1 ILE 85 HG12 -0.08 0.05 -0.07 -0.04 1.49 1.35 1udeA1 ILE 85 HG13 -0.03 0.05 -0.05 -0.04 1.21 1.14 1udeA1 ILE 85 HG23 -0.30 -0.03 -0.19 -0.04 0.93 0.38 1udeA1 ILE 85 HD13 -0.16 -0.00 -0.01 -0.04 0.88 0.67 1udeA1 ILE 86 H 0.02 0.31 0.22 -0.55 8.25 8.25 1udeA1 ILE 86 HA 0.02 0.12 0.85 -0.75 4.18 4.43 1udeA1 ILE 86 HB 0.02 0.03 0.02 -0.04 1.89 1.92 1udeA1 ILE 86 HG12 0.01 0.11 -0.20 -0.04 1.49 1.37 1udeA1 ILE 86 HG13 0.01 0.08 -0.67 -0.04 1.21 0.59 1udeA1 ILE 86 HG23 0.01 -0.01 -0.23 -0.04 0.93 0.66 1udeA1 ILE 86 HD13 0.00 -0.02 -0.15 -0.04 0.88 0.67 1udeA1 GLU 87 H 0.06 0.13 0.10 -0.55 8.60 8.34 1udeA1 GLU 87 HA 0.17 0.36 0.81 -0.75 4.29 4.88 1udeA1 GLU 87 HB2 0.07 -0.12 0.22 -0.04 2.09 2.22 1udeA1 GLU 87 HB3 0.08 0.07 0.07 -0.04 1.99 2.16 1udeA1 GLU 87 HG2 0.34 0.08 -0.06 -0.04 2.34 2.67 1udeA1 GLU 87 HG3 0.17 -0.08 -0.08 -0.04 2.34 2.31 1udeA1 ALA 88 H 0.05 0.55 0.25 -0.55 8.40 8.70 1udeA1 ALA 88 HA -0.00 0.21 0.80 -0.75 4.34 4.60 1udeA1 ALA 88 HB3 -0.01 -0.04 -0.24 -0.04 1.41 1.08 1udeA1 ARG 89 H 0.00 0.76 0.28 -0.55 8.46 8.95 1udeA1 ARG 89 HA 0.02 0.30 0.91 -0.75 4.34 4.81 1udeA1 ARG 89 HB2 0.03 -0.06 0.01 -0.04 1.90 1.84 1udeA1 ARG 89 HB3 0.04 -0.04 0.16 -0.04 1.80 1.92 1udeA1 ARG 89 HG2 0.06 0.03 0.03 -0.04 1.67 1.76 1udeA1 ARG 89 HG3 0.04 0.16 0.14 -0.04 1.67 1.97 1udeA1 ARG 89 HD2 0.05 -0.06 0.05 -0.04 3.22 3.21 1udeA1 ARG 89 HD3 0.04 -0.03 0.04 -0.04 3.22 3.22 1udeA1 PRO 90 HA 0.04 0.10 0.56 -0.51 4.44 4.63 1udeA1 PRO 90 HB2 0.05 -0.11 0.01 -0.04 2.28 2.19 1udeA1 PRO 90 HB3 0.02 0.00 0.01 -0.04 2.02 2.01 1udeA1 PRO 90 HG2 0.04 -0.02 0.04 -0.04 2.03 2.04 1udeA1 PRO 90 HG3 0.03 0.16 0.00 -0.04 2.03 2.18 1udeA1 PRO 90 HD2 0.02 0.32 0.14 -0.04 3.68 4.12 1udeA1 PRO 90 HD3 0.01 0.11 -0.02 -0.04 3.65 3.71 1udeA1 ILE 91 H 0.09 0.47 0.47 -0.55 8.25 8.73 1udeA1 ILE 91 HA 0.07 0.19 0.70 -0.75 4.18 4.38 1udeA1 ILE 91 HB 0.08 -0.31 -0.35 -0.04 1.89 1.27 1udeA1 ILE 91 HG12 0.12 0.24 -0.15 -0.04 1.49 1.66 1udeA1 ILE 91 HG13 0.12 -0.12 -0.35 -0.04 1.21 0.81 1udeA1 ILE 91 HG23 0.13 0.18 -0.42 -0.04 0.93 0.79 1udeA1 ILE 91 HD13 0.28 -0.00 -0.29 -0.04 0.88 0.83 1udeA1 GLY 92 H 0.11 0.23 0.33 -0.55 8.43 8.55 1udeA1 GLY 92 HA2 0.14 -0.01 0.40 -0.51 4.01 4.03 1udeA1 GLY 92 HA3 0.21 0.08 0.47 -0.51 4.01 4.26 1udeA1 LEU 93 H 0.24 0.65 0.40 -0.55 8.37 9.12 1udeA1 LEU 93 HA 0.10 0.29 1.12 -0.75 4.35 5.10 1udeA1 LEU 93 HB2 0.09 -0.06 -0.13 -0.04 1.64 1.50 1udeA1 LEU 93 HB3 0.04 -0.11 0.08 -0.04 1.64 1.60 1udeA1 LEU 93 HG -0.20 0.03 -0.36 -0.04 1.64 1.07 1udeA1 LEU 93 HD13 0.19 0.08 -0.14 -0.04 0.93 1.02 1udeA1 LEU 93 HD23 0.09 -0.01 -0.21 -0.04 0.89 0.72 1udeA1 PHE 94 H 0.02 0.85 0.30 -0.55 8.34 8.95 1udeA1 PHE 94 HA -0.96 0.19 0.97 -0.75 4.62 4.06 1udeA1 PHE 94 HB2 -0.65 -0.02 -0.01 -0.04 3.15 2.42 1udeA1 PHE 94 HB3 -0.37 -0.03 0.14 -0.04 3.06 2.76 1udeA1 PHE 94 HD2 -1.18 0.08 0.02 -0.04 7.28 6.16 1udeA1 PHE 94 HE2 -0.47 -0.03 -0.05 -0.04 7.38 6.80 1udeA1 PHE 94 HZ -0.11 -0.01 -0.01 -0.04 7.32 7.15 1udeA1 LYS 95 H -0.73 0.55 0.23 -0.55 8.42 7.91 1udeA1 LYS 95 HA -1.24 0.16 0.86 -0.75 4.32 3.34 1udeA1 LYS 95 HB2 -0.47 -0.09 0.02 -0.04 1.87 1.29 1udeA1 LYS 95 HB3 -0.57 0.03 -0.09 -0.04 1.79 1.12 1udeA1 LYS 95 HG2 -1.28 0.02 -0.28 -0.04 1.46 -0.12 1udeA1 LYS 95 HG3 -0.45 0.04 -0.28 -0.04 1.46 0.73 1udeA1 LYS 95 HD2 -0.18 0.02 -0.13 -0.04 1.69 1.36 1udeA1 LYS 95 HD3 -0.17 -0.02 -0.16 -0.04 1.68 1.28 1udeA1 LYS 95 HE2 -0.13 -0.02 -0.16 -0.04 2.99 2.64 1udeA1 LYS 95 HE3 -0.04 0.01 -0.12 -0.04 2.99 2.80 1udeA1 MET 96 H -0.20 0.39 0.06 -0.55 8.47 8.17 1udeA1 MET 96 HA -0.34 0.08 0.85 -0.75 4.52 4.36 1udeA1 MET 96 HB2 -0.32 0.07 -0.03 -0.04 2.15 1.82 1udeA1 MET 96 HB3 -1.20 -0.07 -0.27 -0.04 2.03 0.45 1udeA1 MET 96 HG2 -0.42 0.26 0.06 -0.04 2.63 2.49 1udeA1 MET 96 HG3 -0.20 -0.09 -0.25 -0.04 2.56 1.98 1udeA1 MET 96 HE3 -0.03 -0.00 -0.19 -0.04 2.10 1.83 1udeA1 ILE 97 H -0.10 0.63 0.19 -0.55 8.25 8.42 1udeA1 ILE 97 HA -0.05 0.22 1.09 -0.75 4.18 4.69 1udeA1 ILE 97 HB -0.04 -0.06 0.14 -0.04 1.89 1.89 1udeA1 ILE 97 HG12 -0.01 0.03 -0.21 -0.04 1.49 1.25 1udeA1 ILE 97 HG13 -0.02 -0.06 -0.24 -0.04 1.21 0.85 1udeA1 ILE 97 HG23 -0.04 -0.00 -0.40 -0.04 0.93 0.45 1udeA1 ILE 97 HD13 -0.02 0.00 -0.12 -0.04 0.88 0.70 1udeA1 ASP 98 H -0.04 0.30 0.12 -0.55 8.40 8.24 1udeA1 ASP 98 HA -0.02 0.11 0.83 -0.75 4.63 4.80 1udeA1 ASP 98 HB2 -0.00 0.01 -0.02 -0.04 2.71 2.66 1udeA1 ASP 98 HB3 -0.02 -0.00 0.10 -0.04 2.70 2.74 1udeA1 SER 99 H -0.02 0.30 0.14 -0.55 8.46 8.32 1udeA1 SER 99 HA -0.02 0.03 0.42 -0.75 4.49 4.16 1udeA1 SER 99 HB2 -0.02 0.03 0.12 -0.04 3.95 4.03 1udeA1 SER 99 HB3 -0.03 0.00 0.06 -0.04 3.93 3.93 1udeA1 GLY 100 H -0.03 0.07 -0.15 -0.55 8.43 7.77 1udeA1 GLY 100 HA2 -0.04 -0.04 0.28 -0.51 4.01 3.70 1udeA1 GLY 100 HA3 -0.04 0.10 0.39 -0.51 4.01 3.96 1udeA1 ASP 101 H -0.05 0.83 -0.46 -0.55 8.40 8.17 1udeA1 ASP 101 HA -0.09 0.07 0.54 -0.75 4.63 4.40 1udeA1 ASP 101 HB2 -0.05 0.06 0.08 -0.04 2.71 2.76 1udeA1 ASP 101 HB3 -0.08 -0.09 -0.11 -0.04 2.70 2.38 1udeA1 LYS 102 H -0.17 0.18 0.11 -0.55 8.42 7.99 1udeA1 LYS 102 HA -0.16 0.11 0.59 -0.75 4.32 4.10 1udeA1 LYS 102 HB2 -0.25 0.06 0.15 -0.04 1.87 1.78 1udeA1 LYS 102 HB3 -0.43 -0.07 0.27 -0.04 1.79 1.52 1udeA1 LYS 102 HG2 -1.10 -0.02 -0.04 -0.04 1.46 0.25 1udeA1 LYS 102 HG3 -0.28 0.02 -0.02 -0.04 1.46 1.14 1udeA1 LYS 102 HD2 -0.26 0.03 0.01 -0.04 1.69 1.43 1udeA1 LYS 102 HD3 -0.51 -0.03 0.03 -0.04 1.68 1.14 1udeA1 LYS 102 HE2 -0.43 -0.03 -0.06 -0.04 2.99 2.43 1udeA1 LYS 102 HE3 -0.08 0.01 -0.05 -0.04 2.99 2.83 1udeA1 ASP 103 H -0.04 0.40 0.26 -0.55 8.40 8.47 1udeA1 ASP 103 HA 0.09 0.09 0.77 -0.75 4.63 4.83 1udeA1 ASP 103 HB2 -0.02 -0.03 -0.03 -0.04 2.71 2.60 1udeA1 ASP 103 HB3 -0.04 -0.02 0.12 -0.04 2.70 2.72 1udeA1 TYR 104 H 0.36 0.15 0.03 -0.55 8.29 8.29 1udeA1 TYR 104 HA -0.15 0.22 0.80 -0.75 4.56 4.68 1udeA1 TYR 104 HB2 0.18 -0.03 0.07 -0.04 3.06 3.23 1udeA1 TYR 104 HB3 0.05 0.02 -0.01 -0.04 2.98 3.00 1udeA1 TYR 104 HD2 0.01 0.02 -0.23 -0.04 7.15 6.91 1udeA1 TYR 104 HE2 -0.05 0.00 -0.14 -0.04 6.85 6.62 1udeA1 LYS 105 H -0.06 0.49 0.36 -0.55 8.42 8.66 1udeA1 LYS 105 HA -0.22 0.32 0.89 -0.75 4.32 4.55 1udeA1 LYS 105 HB2 0.06 -0.11 -0.01 -0.04 1.87 1.77 1udeA1 LYS 105 HB3 -0.00 0.04 -0.07 -0.04 1.79 1.71 1udeA1 LYS 105 HG2 0.07 -0.01 -0.14 -0.04 1.46 1.33 1udeA1 LYS 105 HG3 -0.03 0.11 -0.64 -0.04 1.46 0.87 1udeA1 LYS 105 HD2 -0.19 -0.03 -0.13 -0.04 1.69 1.30 1udeA1 LYS 105 HD3 -0.16 -0.04 -0.14 -0.04 1.68 1.30 1udeA1 LYS 105 HE2 -0.20 0.10 -0.16 -0.04 2.99 2.69 1udeA1 LYS 105 HE3 -0.96 -0.05 -0.12 -0.04 2.99 1.82 1udeA1 VAL 106 H -0.37 0.59 0.32 -0.55 8.24 8.23 1udeA1 VAL 106 HA -0.04 0.14 0.97 -0.75 4.13 4.45 1udeA1 VAL 106 HB -0.29 -0.00 0.11 -0.04 2.12 1.89 1udeA1 VAL 106 HG13 -0.03 -0.01 -0.24 -0.04 0.97 0.65 1udeA1 VAL 106 HG23 -0.46 0.02 -0.05 -0.04 0.95 0.43 1udeA1 LEU 107 H 0.11 0.77 0.31 -0.55 8.37 9.02 1udeA1 LEU 107 HA 0.14 0.23 0.94 -0.75 4.35 4.91 1udeA1 LEU 107 HB2 0.44 -0.03 -0.13 -0.04 1.64 1.88 1udeA1 LEU 107 HB3 0.22 -0.17 0.07 -0.04 1.64 1.72 1udeA1 LEU 107 HG 0.17 0.05 -0.28 -0.04 1.64 1.55 1udeA1 LEU 107 HD13 0.23 0.04 -0.07 -0.04 0.93 1.09 1udeA1 LEU 107 HD23 0.03 -0.02 -0.16 -0.04 0.89 0.70 1udeA1 ALA 108 H 0.04 0.91 0.22 -0.55 8.40 9.03 1udeA1 ALA 108 HA 0.04 0.21 0.89 -0.75 4.34 4.73 1udeA1 ALA 108 HB3 -0.01 -0.03 -0.34 -0.04 1.41 0.99 1udeA1 VAL 109 H 0.00 0.62 0.20 -0.55 8.24 8.51 1udeA1 VAL 109 HA -0.28 0.12 0.95 -0.75 4.13 4.16 1udeA1 VAL 109 HB 0.04 -0.02 -0.03 -0.04 2.12 2.07 1udeA1 VAL 109 HG13 0.04 0.09 -0.09 -0.04 0.97 0.96 1udeA1 VAL 109 HG23 -0.69 -0.02 0.09 -0.04 0.95 0.30 1udeA1 PRO 110 HA -0.03 0.11 0.51 -0.51 4.44 4.51 1udeA1 PRO 110 HB2 0.03 -0.06 -0.04 -0.04 2.28 2.17 1udeA1 PRO 110 HB3 -0.01 -0.00 -0.01 -0.04 2.02 1.95 1udeA1 PRO 110 HG2 -0.12 -0.06 0.11 -0.04 2.03 1.92 1udeA1 PRO 110 HG3 -0.14 0.02 -0.03 -0.04 2.03 1.84 1udeA1 PRO 110 HD2 -0.68 0.02 0.24 -0.04 3.68 3.22 1udeA1 PRO 110 HD3 -0.59 0.32 0.32 -0.04 3.65 3.66 1udeA1 VAL 111 H 0.02 0.57 0.35 -0.55 8.24 8.63 1udeA1 VAL 111 HA 0.04 0.15 0.47 -0.75 4.13 4.03 1udeA1 VAL 111 HB 0.04 -0.05 0.17 -0.04 2.12 2.23 1udeA1 VAL 111 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 1udeA1 VAL 111 HG23 0.03 0.03 -0.11 -0.04 0.95 0.86 1udeA1 GLU 112 H 0.03 0.05 -0.03 -0.55 8.60 8.10 1udeA1 GLU 112 HA 0.03 0.22 0.66 -0.75 4.29 4.45 1udeA1 GLU 112 HB2 0.03 -0.02 0.13 -0.04 2.09 2.19 1udeA1 GLU 112 HB3 0.03 0.01 0.23 -0.04 1.99 2.21 1udeA1 GLU 112 HG2 0.03 -0.03 -0.00 -0.04 2.34 2.30 1udeA1 GLU 112 HG3 0.03 0.01 0.04 -0.04 2.34 2.37 1udeA1 ASP 113 H 0.07 0.48 -0.66 -0.55 8.40 7.75 1udeA1 ASP 113 HA 0.05 0.16 0.71 -0.75 4.63 4.79 1udeA1 ASP 113 HB2 0.10 0.05 -0.08 -0.04 2.71 2.74 1udeA1 ASP 113 HB3 0.25 0.07 0.08 -0.04 2.70 3.07 1udeA1 PRO 114 HA 0.01 0.13 0.37 -0.51 4.44 4.44 1udeA1 PRO 114 HB2 -0.01 0.03 -0.04 -0.04 2.28 2.21 1udeA1 PRO 114 HB3 -0.00 0.05 0.08 -0.04 2.02 2.11 1udeA1 PRO 114 HG2 0.01 0.05 0.06 -0.04 2.03 2.10 1udeA1 PRO 114 HG3 0.01 0.08 0.04 -0.04 2.03 2.13 1udeA1 PRO 114 HD2 0.02 0.04 0.15 -0.04 3.68 3.85 1udeA1 PRO 114 HD3 0.03 0.25 0.15 -0.04 3.65 4.03 1udeA1 TYR 115 H 0.01 0.10 -0.30 -0.55 8.29 7.55 1udeA1 TYR 115 HA -0.26 0.05 0.35 -0.75 4.56 3.94 1udeA1 TYR 115 HB2 -0.33 -0.01 0.08 -0.04 3.06 2.76 1udeA1 TYR 115 HB3 -0.79 0.02 -0.00 -0.04 2.98 2.16 1udeA1 TYR 115 HD2 -1.51 0.01 -0.10 -0.04 7.15 5.51 1udeA1 TYR 115 HE2 -0.43 0.00 -0.02 -0.04 6.85 6.36 1udeA1 PHE 116 H -0.06 0.39 -0.38 -0.55 8.34 7.74 1udeA1 PHE 116 HA -0.64 0.08 0.60 -0.75 4.62 3.91 1udeA1 PHE 116 HB2 -0.16 0.23 0.06 -0.04 3.15 3.25 1udeA1 PHE 116 HB3 -0.30 -0.02 0.17 -0.04 3.06 2.87 1udeA1 PHE 116 HD2 -1.20 0.05 0.00 -0.04 7.28 6.10 1udeA1 PHE 116 HE2 -0.63 -0.07 -0.05 -0.04 7.38 6.59 1udeA1 PHE 116 HZ -0.37 -0.04 -0.21 -0.04 7.32 6.66 1udeA1 LYS 117 H -0.06 0.80 -0.39 -0.55 8.42 8.21 1udeA1 LYS 117 HA 0.06 0.07 0.39 -0.75 4.32 4.09 1udeA1 LYS 117 HB2 -0.01 0.04 0.22 -0.04 1.87 2.08 1udeA1 LYS 117 HB3 -0.01 -0.05 0.10 -0.04 1.79 1.79 1udeA1 LYS 117 HG2 0.02 -0.04 -0.14 -0.04 1.46 1.26 1udeA1 LYS 117 HG3 0.03 0.01 0.05 -0.04 1.46 1.52 1udeA1 LYS 117 HD2 0.01 -0.01 0.05 -0.04 1.69 1.69 1udeA1 LYS 117 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 1udeA1 LYS 117 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 1udeA1 LYS 117 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 1udeA1 ASP 118 H 0.12 0.13 -0.29 -0.55 8.40 7.82 1udeA1 ASP 118 HA 0.11 0.25 0.84 -0.75 4.63 5.07 1udeA1 ASP 118 HB2 0.11 0.02 0.06 -0.04 2.71 2.86 1udeA1 ASP 118 HB3 0.06 -0.04 0.20 -0.04 2.70 2.87 1udeA1 TRP 119 H 0.41 0.68 -0.43 -0.55 7.97 8.08 1udeA1 TRP 119 HA 0.02 0.02 0.75 -0.75 4.62 4.66 1udeA1 TRP 119 HB2 0.17 0.22 0.20 -0.04 3.23 3.78 1udeA1 TRP 119 HB3 0.09 -0.04 0.01 -0.04 3.23 3.24 1udeA1 TRP 119 HD1 -0.03 -0.16 -0.30 -0.04 7.22 6.70 1udeA1 TRP 119 HE1 -0.14 -0.00 -0.02 -0.04 10.20 10.00 1udeA1 TRP 119 HE3 0.09 0.01 -0.12 -0.04 7.59 7.53 1udeA1 TRP 119 HZ2 0.01 -0.02 0.02 -0.04 7.44 7.41 1udeA1 TRP 119 HZ3 0.08 -0.03 -0.07 -0.04 7.13 7.07 1udeA1 TRP 119 HH2 -0.06 -0.05 0.02 -0.04 7.19 7.06 1udeA1 LYS 120 H 0.07 0.14 0.04 -0.55 8.42 8.12 1udeA1 LYS 120 HA 0.10 0.33 0.90 -0.75 4.32 4.90 1udeA1 LYS 120 HB2 0.04 -0.05 0.09 -0.04 1.87 1.90 1udeA1 LYS 120 HB3 0.04 -0.06 0.05 -0.04 1.79 1.78 1udeA1 LYS 120 HG2 0.05 -0.03 0.02 -0.04 1.46 1.46 1udeA1 LYS 120 HG3 0.08 0.15 -0.14 -0.04 1.46 1.52 1udeA1 LYS 120 HD2 0.06 0.01 -0.11 -0.04 1.69 1.60 1udeA1 LYS 120 HD3 0.03 -0.07 -0.00 -0.04 1.68 1.60 1udeA1 LYS 120 HE2 0.04 -0.05 0.01 -0.04 2.99 2.95 1udeA1 LYS 120 HE3 0.07 0.29 0.06 -0.04 2.99 3.36 1udeA1 ASP 121 H -0.02 0.09 0.20 -0.55 8.40 8.12 1udeA1 ASP 121 HA 0.02 0.28 1.09 -0.75 4.63 5.27 1udeA1 ASP 121 HB2 -0.00 0.09 -0.12 -0.04 2.71 2.63 1udeA1 ASP 121 HB3 -0.03 -0.10 0.06 -0.04 2.70 2.58 1udeA1 ILE 122 H -0.00 0.14 0.38 -0.55 8.25 8.22 1udeA1 ILE 122 HA -0.13 0.09 0.37 -0.75 4.18 3.76 1udeA1 ILE 122 HB 0.02 -0.14 0.22 -0.04 1.89 1.96 1udeA1 ILE 122 HG12 -0.22 -0.01 0.05 -0.04 1.49 1.28 1udeA1 ILE 122 HG13 0.06 0.19 0.12 -0.04 1.21 1.54 1udeA1 ILE 122 HG23 -0.08 -0.00 -0.18 -0.04 0.93 0.63 1udeA1 ILE 122 HD13 0.45 0.12 0.05 -0.04 0.88 1.45 1udeA1 SER 123 H -0.09 -0.02 -0.45 -0.55 8.46 7.35 1udeA1 SER 123 HA -0.14 0.14 0.49 -0.75 4.49 4.23 1udeA1 SER 123 HB2 -0.08 0.06 0.11 -0.04 3.95 3.99 1udeA1 SER 123 HB3 -0.06 -0.05 0.06 -0.04 3.93 3.84 1udeA1 ASP 124 H -0.24 0.66 -0.19 -0.55 8.40 8.08 1udeA1 ASP 124 HA -0.33 0.14 0.71 -0.75 4.63 4.41 1udeA1 ASP 124 HB2 -0.46 0.04 0.13 -0.04 2.71 2.37 1udeA1 ASP 124 HB3 -0.62 0.05 0.16 -0.04 2.70 2.24 1udeA1 VAL 125 H -0.44 0.21 -0.25 -0.55 8.24 7.21 1udeA1 VAL 125 HA -1.27 0.17 0.66 -0.75 4.13 2.94 1udeA1 VAL 125 HB -0.33 0.00 -0.01 -0.04 2.12 1.74 1udeA1 VAL 125 HG13 0.08 0.01 -0.07 -0.04 0.97 0.95 1udeA1 VAL 125 HG23 -0.30 -0.00 -0.09 -0.04 0.95 0.52 1udeA1 PRO 126 HA -0.11 0.09 0.46 -0.51 4.44 4.37 1udeA1 PRO 126 HB2 0.07 -0.19 0.16 -0.04 2.28 2.28 1udeA1 PRO 126 HB3 0.01 0.06 0.13 -0.04 2.02 2.19 1udeA1 PRO 126 HG2 0.15 0.05 0.11 -0.04 2.03 2.30 1udeA1 PRO 126 HG3 0.02 0.13 0.12 -0.04 2.03 2.25 1udeA1 PRO 126 HD2 0.10 0.02 0.18 -0.04 3.68 3.94 1udeA1 PRO 126 HD3 -0.53 0.26 0.27 -0.04 3.65 3.61 1udeA1 LYS 127 H -0.09 0.21 0.21 -0.55 8.42 8.21 1udeA1 LYS 127 HA -0.14 0.09 0.34 -0.75 4.32 3.86 1udeA1 LYS 127 HB2 -0.08 0.09 0.14 -0.04 1.87 1.98 1udeA1 LYS 127 HB3 -0.04 -0.02 0.11 -0.04 1.79 1.80 1udeA1 LYS 127 HG2 -0.02 0.00 -0.14 -0.04 1.46 1.26 1udeA1 LYS 127 HG3 -0.04 -0.06 0.07 -0.04 1.46 1.39 1udeA1 LYS 127 HD2 -0.04 0.02 0.02 -0.04 1.69 1.65 1udeA1 LYS 127 HD3 -0.02 0.02 0.01 -0.04 1.68 1.64 1udeA1 LYS 127 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1udeA1 LYS 127 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 1udeA1 ALA 128 H 0.01 0.08 -0.37 -0.55 8.40 7.57 1udeA1 ALA 128 HA 0.02 0.11 0.47 -0.75 4.34 4.18 1udeA1 ALA 128 HB3 0.05 0.03 0.05 -0.04 1.41 1.49 1udeA1 PHE 129 H 0.18 0.25 -0.13 -0.55 8.34 8.08 1udeA1 PHE 129 HA 0.00 0.06 0.29 -0.75 4.62 4.22 1udeA1 PHE 129 HB2 0.06 -0.03 0.12 -0.04 3.15 3.26 1udeA1 PHE 129 HB3 -0.00 0.09 0.08 -0.04 3.06 3.18 1udeA1 PHE 129 HD2 0.07 -0.03 -0.05 -0.04 7.28 7.23 1udeA1 PHE 129 HE2 0.05 0.02 -0.02 -0.04 7.38 7.39 1udeA1 PHE 129 HZ 0.02 0.16 0.05 -0.04 7.32 7.51 1udeA1 LEU 130 H -0.06 0.36 -0.22 -0.55 8.37 7.89 1udeA1 LEU 130 HA -0.41 0.03 0.34 -0.75 4.35 3.56 1udeA1 LEU 130 HB2 -0.32 0.10 0.04 -0.04 1.64 1.42 1udeA1 LEU 130 HB3 -0.82 -0.03 -0.06 -0.04 1.64 0.69 1udeA1 LEU 130 HG -0.42 0.04 -0.14 -0.04 1.64 1.08 1udeA1 LEU 130 HD13 -0.62 0.02 -0.04 -0.04 0.93 0.25 1udeA1 LEU 130 HD23 -1.83 -0.01 -0.06 -0.04 0.89 -1.05 1udeA1 ASP 131 H -0.03 0.48 -0.35 -0.55 8.40 7.94 1udeA1 ASP 131 HA 0.12 -0.03 0.46 -0.75 4.63 4.43 1udeA1 ASP 131 HB2 0.02 0.13 0.26 -0.04 2.71 3.08 1udeA1 ASP 131 HB3 0.05 -0.07 0.03 -0.04 2.70 2.67 1udeA1 GLU 132 H -0.04 0.65 -0.04 -0.55 8.60 8.62 1udeA1 GLU 132 HA 0.02 -0.00 0.39 -0.75 4.29 3.95 1udeA1 GLU 132 HB2 -0.02 -0.03 0.09 -0.04 2.09 2.09 1udeA1 GLU 132 HB3 0.00 -0.00 0.07 -0.04 1.99 2.02 1udeA1 GLU 132 HG2 -0.29 0.17 0.13 -0.04 2.34 2.30 1udeA1 GLU 132 HG3 -0.31 -0.01 -0.32 -0.04 2.34 1.66 1udeA1 ILE 133 H -0.15 0.40 -0.45 -0.55 8.25 7.50 1udeA1 ILE 133 HA -0.30 0.06 0.49 -0.75 4.18 3.67 1udeA1 ILE 133 HB 0.07 0.11 0.15 -0.04 1.89 2.18 1udeA1 ILE 133 HG12 -0.55 -0.04 -0.08 -0.04 1.49 0.78 1udeA1 ILE 133 HG13 -0.75 0.44 0.02 -0.04 1.21 0.88 1udeA1 ILE 133 HG23 -0.03 -0.03 -0.15 -0.04 0.93 0.69 1udeA1 ILE 133 HD13 -0.43 -0.04 -0.15 -0.04 0.88 0.23 1udeA1 ALA 134 H 0.06 0.51 -0.01 -0.55 8.40 8.41 1udeA1 ALA 134 HA -0.02 0.02 0.40 -0.75 4.34 3.99 1udeA1 ALA 134 HB3 0.17 0.02 0.07 -0.04 1.41 1.63 1udeA1 HIS 135 H 0.12 0.50 -0.23 -0.55 8.41 8.26 1udeA1 HIS 135 HA 0.05 0.02 0.35 -0.75 4.63 4.29 1udeA1 HIS 135 HB2 0.05 0.09 0.09 -0.04 3.26 3.46 1udeA1 HIS 135 HB3 0.04 0.07 0.06 -0.04 3.20 3.33 1udeA1 HIS 135 HD2 0.07 -0.01 -0.01 -0.04 6.97 6.97 1udeA1 HIS 135 HE1 0.18 0.00 -0.08 -0.04 7.75 7.81 1udeA1 PHE 136 H -0.05 0.40 -0.35 -0.55 8.34 7.79 1udeA1 PHE 136 HA -1.13 0.00 0.36 -0.75 4.62 3.10 1udeA1 PHE 136 HB2 -0.68 0.10 0.16 -0.04 3.15 2.69 1udeA1 PHE 136 HB3 -0.83 0.26 0.18 -0.04 3.06 2.64 1udeA1 PHE 136 HD2 -2.00 0.01 -0.05 -0.04 7.28 5.20 1udeA1 PHE 136 HE2 -0.92 -0.02 -0.18 -0.04 7.38 6.23 1udeA1 PHE 136 HZ -1.48 0.02 -0.13 -0.04 7.32 5.68 1udeA1 PHE 137 H -0.33 0.36 -0.23 -0.55 8.34 7.59 1udeA1 PHE 137 HA -1.48 0.05 0.38 -0.75 4.62 2.81 1udeA1 PHE 137 HB2 -0.00 0.04 0.04 -0.04 3.15 3.19 1udeA1 PHE 137 HB3 -0.19 -0.02 -0.09 -0.04 3.06 2.72 1udeA1 PHE 137 HD2 -0.50 0.00 -0.08 -0.04 7.28 6.66 1udeA1 PHE 137 HE2 -0.14 -0.03 -0.11 -0.04 7.38 7.06 1udeA1 PHE 137 HZ 0.14 -0.03 -0.11 -0.04 7.32 7.28 1udeA1 LYS 138 H -0.05 0.62 -0.12 -0.55 8.42 8.31 1udeA1 LYS 138 HA 0.01 0.04 0.27 -0.75 4.32 3.88 1udeA1 LYS 138 HB2 0.01 -0.03 0.11 -0.04 1.87 1.92 1udeA1 LYS 138 HB3 -0.17 0.11 0.19 -0.04 1.79 1.89 1udeA1 LYS 138 HG2 -0.10 -0.01 -0.15 -0.04 1.46 1.17 1udeA1 LYS 138 HG3 -0.02 0.03 0.12 -0.04 1.46 1.55 1udeA1 LYS 138 HD2 0.03 -0.05 -0.01 -0.04 1.69 1.62 1udeA1 LYS 138 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.56 1udeA1 LYS 138 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1udeA1 LYS 138 HE3 0.01 -0.00 0.03 -0.04 2.99 2.99 1udeA1 ARG 139 H -0.17 0.26 -0.60 -0.55 8.46 7.39 1udeA1 ARG 139 HA 0.01 0.19 1.18 -0.75 4.34 4.97 1udeA1 ARG 139 HB2 -0.10 0.20 0.02 -0.04 1.90 1.98 1udeA1 ARG 139 HB3 0.18 -0.05 -0.08 -0.04 1.80 1.80 1udeA1 ARG 139 HG2 0.01 -0.03 -0.03 -0.04 1.67 1.57 1udeA1 ARG 139 HG3 0.00 -0.03 0.05 -0.04 1.67 1.64 1udeA1 ARG 139 HD2 -0.11 0.08 -0.52 -0.04 3.22 2.63 1udeA1 ARG 139 HD3 -0.39 0.02 -0.10 -0.04 3.22 2.70 1udeA1 TYR 140 H -0.13 0.72 0.14 -0.55 8.29 8.47 1udeA1 TYR 140 HA 0.18 -0.02 0.29 -0.75 4.56 4.25 1udeA1 TYR 140 HB2 -0.47 -0.08 0.11 -0.04 3.06 2.57 1udeA1 TYR 140 HB3 -1.34 0.25 0.18 -0.04 2.98 2.02 1udeA1 TYR 140 HD2 -0.57 -0.08 -0.07 -0.04 7.15 6.38 1udeA1 TYR 140 HE2 -0.10 0.00 -0.09 -0.04 6.85 6.62 1udeA1 LYS 141 H 0.11 0.14 -0.58 -0.55 8.42 7.53 1udeA1 LYS 141 HA -0.35 0.12 0.90 -0.75 4.32 4.24 1udeA1 LYS 141 HB2 -0.10 0.09 -0.07 -0.04 1.87 1.76 1udeA1 LYS 141 HB3 -0.22 -0.06 0.02 -0.04 1.79 1.49 1udeA1 LYS 141 HG2 -0.63 0.00 -0.06 -0.04 1.46 0.73 1udeA1 LYS 141 HG3 -1.51 -0.02 -0.24 -0.04 1.46 -0.35 1udeA1 LYS 141 HD2 -0.04 0.02 -0.12 -0.04 1.69 1.50 1udeA1 LYS 141 HD3 -0.18 -0.02 -0.09 -0.04 1.68 1.34 1udeA1 LYS 141 HE2 -0.31 0.00 -0.09 -0.04 2.99 2.56 1udeA1 LYS 141 HE3 -0.32 0.00 -0.11 -0.04 2.99 2.52 1udeA1 GLU 142 H 0.00 0.40 0.00 -0.55 8.60 8.46 1udeA1 GLU 142 HA -0.02 0.12 0.33 -0.75 4.29 3.97 1udeA1 GLU 142 HB2 0.01 0.04 0.26 -0.04 2.09 2.37 1udeA1 GLU 142 HB3 0.02 -0.03 0.19 -0.04 1.99 2.13 1udeA1 GLU 142 HG2 0.01 -0.02 -0.16 -0.04 2.34 2.13 1udeA1 GLU 142 HG3 0.00 -0.01 -0.00 -0.04 2.34 2.29 1udeA1 LEU 143 H 0.00 0.12 -0.22 -0.55 8.37 7.73 1udeA1 LEU 143 HA 0.03 0.03 0.29 -0.75 4.35 3.95 1udeA1 LEU 143 HB2 0.14 -0.04 -0.02 -0.04 1.64 1.68 1udeA1 LEU 143 HB3 0.18 0.02 0.02 -0.04 1.64 1.82 1udeA1 LEU 143 HG 0.04 -0.04 -0.01 -0.04 1.64 1.59 1udeA1 LEU 143 HD13 0.07 0.01 -0.07 -0.04 0.93 0.89 1udeA1 LEU 143 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.87 1udeA1 GLU 144 H -0.20 0.25 -0.25 -0.55 8.60 7.85 1udeA1 GLU 144 HA -0.19 0.01 0.41 -0.75 4.29 3.76 1udeA1 GLU 144 HB2 -0.29 0.07 0.12 -0.04 2.09 1.95 1udeA1 GLU 144 HB3 -0.34 -0.05 0.14 -0.04 1.99 1.70 1udeA1 GLU 144 HG2 -1.78 -0.02 0.08 -0.04 2.34 0.58 1udeA1 GLU 144 HG3 -0.66 -0.02 0.14 -0.04 2.34 1.76 1udeA1 GLY 146 H -0.05 0.69 -0.43 -0.55 8.43 8.09 1udeA1 GLY 146 HA2 -0.02 -0.01 0.30 -0.51 4.01 3.77 1udeA1 GLY 146 HA3 -0.03 0.12 0.80 -0.51 4.01 4.39 1udeA1 LYS 147 H -0.09 0.14 -0.36 -0.55 8.42 7.55 1udeA1 LYS 147 HA -0.04 0.07 0.61 -0.75 4.32 4.20 1udeA1 LYS 147 HB2 -0.09 -0.05 -0.06 -0.04 1.87 1.64 1udeA1 LYS 147 HB3 -0.05 -0.02 -0.09 -0.04 1.79 1.59 1udeA1 LYS 147 HG2 -0.06 0.02 -0.09 -0.04 1.46 1.30 1udeA1 LYS 147 HG3 -0.10 0.06 -0.14 -0.04 1.46 1.23 1udeA1 LYS 147 HD2 -0.14 -0.03 -0.07 -0.04 1.69 1.41 1udeA1 LYS 147 HD3 -0.07 -0.02 -0.08 -0.04 1.68 1.48 1udeA1 LYS 147 HE2 -0.06 0.01 -0.05 -0.04 2.99 2.85 1udeA1 LYS 147 HE3 -0.12 0.03 -0.04 -0.04 2.99 2.82 1udeA1 GLU 148 H -0.02 0.16 0.19 -0.55 8.60 8.38 1udeA1 GLU 148 HA -0.01 0.17 0.81 -0.75 4.29 4.51 1udeA1 GLU 148 HB2 -0.01 0.05 0.05 -0.04 2.09 2.14 1udeA1 GLU 148 HB3 -0.01 -0.05 0.06 -0.04 1.99 1.94 1udeA1 GLU 148 HG2 -0.00 -0.03 -0.01 -0.04 2.34 2.25 1udeA1 GLU 148 HG3 -0.00 0.02 -0.01 -0.04 2.34 2.31 1udeA1 ILE 149 H 0.00 0.33 0.15 -0.55 8.25 8.19 1udeA1 ILE 149 HA -0.01 0.17 1.08 -0.75 4.18 4.66 1udeA1 ILE 149 HB 0.04 0.14 -0.02 -0.04 1.89 2.01 1udeA1 ILE 149 HG12 0.02 -0.08 -0.14 -0.04 1.49 1.25 1udeA1 ILE 149 HG13 0.02 -0.05 -0.48 -0.04 1.21 0.65 1udeA1 ILE 149 HG23 -0.00 -0.00 -0.42 -0.04 0.93 0.46 1udeA1 ILE 149 HD13 0.18 0.02 -0.15 -0.04 0.88 0.89 1udeA1 ILE 150 H -0.03 0.36 0.24 -0.55 8.25 8.28 1udeA1 ILE 150 HA -0.01 0.16 0.83 -0.75 4.18 4.40 1udeA1 ILE 150 HB -0.02 0.01 0.03 -0.04 1.89 1.87 1udeA1 ILE 150 HG12 -0.04 0.01 -0.65 -0.04 1.49 0.77 1udeA1 ILE 150 HG13 -0.02 0.02 0.02 -0.04 1.21 1.19 1udeA1 ILE 150 HG23 -0.03 -0.03 0.11 -0.04 0.93 0.93 1udeA1 ILE 150 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.72 1udeA1 VAL 151 H -0.01 0.19 0.20 -0.55 8.24 8.07 1udeA1 VAL 151 HA -0.17 0.12 0.93 -0.75 4.13 4.27 1udeA1 VAL 151 HB 0.05 0.00 0.10 -0.04 2.12 2.23 1udeA1 VAL 151 HG13 0.07 0.00 -0.10 -0.04 0.97 0.90 1udeA1 VAL 151 HG23 0.12 0.03 -0.06 -0.04 0.95 1.00 1udeA1 GLU 152 H -0.29 0.66 0.38 -0.55 8.60 8.80 1udeA1 GLU 152 HA -0.06 0.18 0.90 -0.75 4.29 4.56 1udeA1 GLU 152 HB2 -0.21 -0.00 -0.04 -0.04 2.09 1.79 1udeA1 GLU 152 HB3 -0.08 -0.02 -0.01 -0.04 1.99 1.83 1udeA1 GLU 152 HG2 -0.06 0.03 -0.29 -0.04 2.34 1.99 1udeA1 GLU 152 HG3 -0.12 -0.01 -0.31 -0.04 2.34 1.85 1udeA1 GLY 153 H -0.28 0.25 0.28 -0.55 8.43 8.14 1udeA1 GLY 153 HA2 0.03 0.02 0.29 -0.51 4.01 3.84 1udeA1 GLY 153 HA3 -0.00 0.21 0.89 -0.51 4.01 4.60 1udeA1 TRP 154 H 0.21 0.21 0.24 -0.55 7.97 8.09 1udeA1 TRP 154 HA 0.05 0.39 1.17 -0.75 4.62 5.48 1udeA1 TRP 154 HB2 0.03 -0.04 0.03 -0.04 3.23 3.21 1udeA1 TRP 154 HB3 0.03 -0.02 0.10 -0.04 3.23 3.31 1udeA1 TRP 154 HD1 0.06 -0.03 -0.12 -0.04 7.22 7.08 1udeA1 TRP 154 HE1 -0.01 0.04 -0.12 -0.04 10.20 10.06 1udeA1 TRP 154 HE3 0.06 -0.03 -0.15 -0.04 7.59 7.43 1udeA1 TRP 154 HZ2 -0.38 0.10 0.03 -0.04 7.44 7.14 1udeA1 TRP 154 HZ3 0.01 -0.01 -0.20 -0.04 7.13 6.88 1udeA1 TRP 154 HH2 -0.28 0.03 -0.10 -0.04 7.19 6.79 1udeA1 GLU 155 H 0.27 0.44 0.45 -0.55 8.60 9.21 1udeA1 GLU 155 HA 0.10 0.12 0.70 -0.75 4.29 4.45 1udeA1 GLU 155 HB2 0.05 0.00 0.07 -0.04 2.09 2.16 1udeA1 GLU 155 HB3 0.06 -0.08 0.12 -0.04 1.99 2.05 1udeA1 GLU 155 HG2 0.04 0.11 0.08 -0.04 2.34 2.53 1udeA1 GLU 155 HG3 -0.03 0.01 -0.39 -0.04 2.34 1.89 1udeA1 GLY 156 H 0.07 0.14 0.16 -0.55 8.43 8.26 1udeA1 GLY 156 HA2 0.08 0.17 0.63 -0.51 4.01 4.38 1udeA1 GLY 156 HA3 0.05 0.02 0.43 -0.51 4.01 4.01 1udeA1 ALA 157 H 0.05 0.17 0.13 -0.55 8.40 8.20 1udeA1 ALA 157 HA 0.07 0.01 0.11 -0.75 4.34 3.78 1udeA1 ALA 157 HB3 0.05 0.08 0.09 -0.04 1.41 1.59 1udeA1 GLU 158 H 0.04 0.07 -0.11 -0.55 8.60 8.05 1udeA1 GLU 158 HA 0.04 0.13 0.37 -0.75 4.29 4.07 1udeA1 GLU 158 HB2 0.03 0.01 0.09 -0.04 2.09 2.18 1udeA1 GLU 158 HB3 0.04 -0.08 0.03 -0.04 1.99 1.93 1udeA1 GLU 158 HG2 0.03 0.02 -0.01 -0.04 2.34 2.34 1udeA1 GLU 158 HG3 0.03 0.02 -0.11 -0.04 2.34 2.25 1udeA1 ALA 159 H 0.06 0.02 -0.32 -0.55 8.40 7.61 1udeA1 ALA 159 HA 0.06 0.05 0.31 -0.75 4.34 4.02 1udeA1 ALA 159 HB3 0.07 0.05 -0.01 -0.04 1.41 1.48 1udeA1 ALA 160 H 0.09 0.45 -0.21 -0.55 8.40 8.18 1udeA1 ALA 160 HA 0.14 -0.01 0.25 -0.75 4.34 3.95 1udeA1 ALA 160 HB3 0.08 0.05 -0.04 -0.04 1.41 1.46 1udeA1 LYS 161 H 0.07 0.59 -0.24 -0.55 8.42 8.29 1udeA1 LYS 161 HA 0.09 0.07 0.44 -0.75 4.32 4.16 1udeA1 LYS 161 HB2 0.05 0.02 0.10 -0.04 1.87 1.99 1udeA1 LYS 161 HB3 0.04 -0.06 0.04 -0.04 1.79 1.77 1udeA1 LYS 161 HG2 0.04 0.22 -0.07 -0.04 1.46 1.61 1udeA1 LYS 161 HG3 0.05 0.12 -0.01 -0.04 1.46 1.58 1udeA1 LYS 161 HD2 0.04 -0.11 -0.13 -0.04 1.69 1.44 1udeA1 LYS 161 HD3 0.03 -0.08 -0.24 -0.04 1.68 1.35 1udeA1 LYS 161 HE2 0.03 0.15 -0.07 -0.04 2.99 3.06 1udeA1 LYS 161 HE3 0.04 -0.04 -0.16 -0.04 2.99 2.79 1udeA1 ARG 162 H 0.07 0.67 0.01 -0.55 8.46 8.65 1udeA1 ARG 162 HA 0.04 -0.02 0.39 -0.75 4.34 4.00 1udeA1 ARG 162 HB2 0.06 0.10 0.17 -0.04 1.90 2.20 1udeA1 ARG 162 HB3 0.05 -0.06 0.02 -0.04 1.80 1.77 1udeA1 ARG 162 HG2 0.04 -0.04 0.03 -0.04 1.67 1.66 1udeA1 ARG 162 HG3 0.05 0.21 -0.00 -0.04 1.67 1.88 1udeA1 ARG 162 HD2 0.05 -0.02 -0.05 -0.04 3.22 3.15 1udeA1 ARG 162 HD3 0.03 0.00 -0.02 -0.04 3.22 3.19 1udeA1 GLU 163 H 0.10 0.55 -0.29 -0.55 8.60 8.42 1udeA1 GLU 163 HA 0.02 -0.00 0.48 -0.75 4.29 4.03 1udeA1 GLU 163 HB2 0.22 0.24 0.06 -0.04 2.09 2.56 1udeA1 GLU 163 HB3 -0.11 -0.05 -0.04 -0.04 1.99 1.74 1udeA1 GLU 163 HG2 0.13 0.04 -0.08 -0.04 2.34 2.39 1udeA1 GLU 163 HG3 0.25 -0.05 -0.10 -0.04 2.34 2.39 1udeA1 ILE 164 H 0.16 0.35 -0.10 -0.55 8.25 8.11 1udeA1 ILE 164 HA 0.33 0.00 0.40 -0.75 4.18 4.16 1udeA1 ILE 164 HB 0.10 0.09 0.21 -0.04 1.89 2.25 1udeA1 ILE 164 HG12 0.22 -0.07 -0.01 -0.04 1.49 1.58 1udeA1 ILE 164 HG13 0.23 0.49 0.11 -0.04 1.21 1.99 1udeA1 ILE 164 HG23 0.08 0.03 -0.08 -0.04 0.93 0.92 1udeA1 ILE 164 HD13 0.06 -0.03 -0.09 -0.04 0.88 0.77 1udeA1 LEU 165 H 0.05 0.61 -0.15 -0.55 8.37 8.34 1udeA1 LEU 165 HA 0.04 0.03 0.33 -0.75 4.35 3.99 1udeA1 LEU 165 HB2 0.03 0.10 0.19 -0.04 1.64 1.92 1udeA1 LEU 165 HB3 0.03 -0.06 0.02 -0.04 1.64 1.59 1udeA1 LEU 165 HG 0.04 0.24 0.07 -0.04 1.64 1.95 1udeA1 LEU 165 HD13 0.02 -0.02 0.02 -0.04 0.93 0.91 1udeA1 LEU 165 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 1udeA1 ARG 166 H 0.02 0.43 -0.04 -0.55 8.46 8.31 1udeA1 ARG 166 HA 0.02 -0.03 0.35 -0.75 4.34 3.93 1udeA1 ARG 166 HB2 0.01 0.04 0.17 -0.04 1.90 2.08 1udeA1 ARG 166 HB3 -0.01 0.09 0.14 -0.04 1.80 1.98 1udeA1 ARG 166 HG2 -0.01 0.03 -0.07 -0.04 1.67 1.59 1udeA1 ARG 166 HG3 -0.00 -0.04 0.06 -0.04 1.67 1.65 1udeA1 ARG 166 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.18 1udeA1 ARG 166 HD3 -0.06 -0.02 -0.01 -0.04 3.22 3.09 1udeA1 ALA 167 H -0.07 0.61 -0.35 -0.55 8.40 8.04 1udeA1 ALA 167 HA 0.06 0.19 0.55 -0.75 4.34 4.39 1udeA1 ALA 167 HB3 -0.19 -0.02 0.07 -0.04 1.41 1.23 1udeA1 ILE 168 H 0.05 0.55 0.00 -0.55 8.25 8.31 1udeA1 ILE 168 HA 0.09 0.26 0.66 -0.75 4.18 4.43 1udeA1 ILE 168 HB 0.04 0.07 0.27 -0.04 1.89 2.24 1udeA1 ILE 168 HG12 0.02 0.12 0.10 -0.04 1.49 1.69 1udeA1 ILE 168 HG13 0.06 0.21 0.10 -0.04 1.21 1.54 1udeA1 ILE 168 HG23 0.03 -0.02 -0.01 -0.04 0.93 0.89 1udeA1 ILE 168 HD13 0.01 -0.04 -0.01 -0.04 0.88 0.80 1udeA1 GLU 169 H 0.06 0.55 0.00 -0.55 8.60 8.67 1udeA1 GLU 169 HA 0.07 -0.02 0.40 -0.75 4.29 3.98 1udeA1 GLU 169 HB2 0.04 -0.06 0.07 -0.04 2.09 2.09 1udeA1 GLU 169 HB3 0.04 0.10 0.11 -0.04 1.99 2.19 1udeA1 GLU 169 HG2 0.02 -0.06 -0.02 -0.04 2.34 2.24 1udeA1 GLU 169 HG3 0.04 0.05 -0.21 -0.04 2.34 2.17 1udeA1 MET 170 H 0.12 0.41 -0.33 -0.55 8.47 8.13 1udeA1 MET 170 HA 0.09 0.01 0.55 -0.75 4.52 4.42 1udeA1 MET 170 HB2 0.23 0.30 0.22 -0.04 2.15 2.86 1udeA1 MET 170 HB3 0.26 -0.08 -0.01 -0.04 2.03 2.16 1udeA1 MET 170 HG2 0.06 -0.11 -0.01 -0.04 2.63 2.52 1udeA1 MET 170 HG3 0.06 0.31 0.10 -0.04 2.56 2.99 1udeA1 MET 170 HE3 0.00 -0.02 -0.06 -0.04 2.10 1.99 1udeA1 TYR 171 H 0.28 0.42 -0.22 -0.55 8.29 8.21 1udeA1 TYR 171 HA 0.03 -0.05 0.22 -0.75 4.56 4.01 1udeA1 TYR 171 HB2 0.10 0.12 -0.10 -0.04 3.06 3.14 1udeA1 TYR 171 HB3 0.04 0.03 0.05 -0.04 2.98 3.05 1udeA1 TYR 171 HD2 0.07 0.01 -0.19 -0.04 7.15 7.00 1udeA1 TYR 171 HE2 0.06 -0.01 0.01 -0.04 6.85 6.87 1udeA1 LYS 172 H 0.12 0.20 -0.42 -0.55 8.42 7.76 1udeA1 LYS 172 HA -0.09 0.06 0.38 -0.75 4.32 3.91 1udeA1 LYS 172 HB2 0.03 0.10 0.08 -0.04 1.87 2.04 1udeA1 LYS 172 HB3 0.01 -0.09 0.05 -0.04 1.79 1.72 1udeA1 LYS 172 HG2 0.10 -0.03 -0.05 -0.04 1.46 1.44 1udeA1 LYS 172 HG3 0.13 0.17 0.05 -0.04 1.46 1.76 1udeA1 LYS 172 HD2 0.05 -0.01 0.04 -0.04 1.69 1.73 1udeA1 LYS 172 HD3 0.04 -0.07 0.01 -0.04 1.68 1.62 1udeA1 LYS 172 HE2 0.08 -0.02 -0.01 -0.04 2.99 3.00 1udeA1 LYS 172 HE3 0.08 0.13 -0.05 -0.04 2.99 3.11