============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 4 0.840 57.616 -3.129 18.509 -99.200 -91.000 TYR 20 0.840 63.189 3.055 14.347 -99.200 -91.000 TRP 27 1.040 59.254 3.028 24.033 -99.200 -91.000 TRP6 27 1.020 58.989 0.858 23.148 -99.200 -91.000 HIS 29 0.900 49.151 0.967 26.902 -99.200 -91.000 HIS 49 0.900 66.579 -2.698 26.434 -99.200 -91.000 PHE 55 1.000 51.683 -6.132 31.231 -99.200 -91.000 TYR 63 0.840 46.456 -2.066 18.562 -99.200 -91.000 TYR 64 0.840 52.518 -1.427 25.438 -99.200 -91.000 TYR 67 0.840 57.642 8.361 18.404 -99.200 -91.000 PHE 78 1.000 56.961 -4.132 13.710 -99.200 -91.000 TYR 79 0.840 50.813 1.350 16.016 -99.200 -91.000 TYR 81 0.840 46.075 -6.291 20.690 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xiwA1 GLN 12 HA -0.12 -0.13 0.21 -0.75 4.36 3.57 1xiwA1 GLN 12 HB2 -0.17 -0.03 0.04 -0.04 2.15 1.95 1xiwA1 GLN 12 HB3 -0.27 0.06 -0.13 -0.04 2.02 1.64 1xiwA1 GLN 12 HG2 -0.10 -0.03 0.04 -0.04 2.40 2.27 1xiwA1 GLN 12 HG3 -0.17 -0.00 0.01 -0.04 2.39 2.18 1xiwA1 GLN 12 HE21 -0.06 -0.03 0.04 -0.04 6.97 6.87 1xiwA1 GLN 12 HE22 -0.01 -0.00 0.03 -0.04 7.69 7.66 1xiwA1 THR 13 H -0.10 0.03 0.07 -0.55 8.28 7.74 1xiwA1 THR 13 HA -0.03 0.18 0.78 -0.75 4.39 4.57 1xiwA1 THR 13 HB -0.06 -0.04 -0.01 -0.04 4.32 4.16 1xiwA1 THR 13 HG23 -0.01 0.05 0.05 -0.04 1.22 1.28 1xiwA1 PRO 14 HA 0.39 0.07 0.62 -0.51 4.44 5.00 1xiwA1 PRO 14 HB2 0.12 0.08 -0.01 -0.04 2.28 2.43 1xiwA1 PRO 14 HB3 0.21 -0.01 0.12 -0.04 2.02 2.30 1xiwA1 PRO 14 HG2 0.07 0.01 0.06 -0.04 2.03 2.13 1xiwA1 PRO 14 HG3 0.08 0.05 -0.00 -0.04 2.03 2.12 1xiwA1 PRO 14 HD2 0.04 0.08 0.19 -0.04 3.68 3.95 1xiwA1 PRO 14 HD3 0.02 0.18 0.23 -0.04 3.65 4.03 1xiwA1 TYR 15 H 0.39 0.05 0.14 -0.55 8.29 8.32 1xiwA1 TYR 15 HA 0.07 0.21 0.50 -0.75 4.56 4.59 1xiwA1 TYR 15 HB2 0.02 -0.08 0.04 -0.04 3.06 3.00 1xiwA1 TYR 15 HB3 0.06 0.03 -0.09 -0.04 2.98 2.94 1xiwA1 TYR 15 HD2 -0.10 -0.00 -0.09 -0.04 7.15 6.92 1xiwA1 TYR 15 HE2 -0.76 -0.01 -0.20 -0.04 6.85 5.84 1xiwA1 LYS 16 H 0.17 0.54 0.30 -0.55 8.42 8.88 1xiwA1 LYS 16 HA 0.08 0.12 0.72 -0.75 4.32 4.48 1xiwA1 LYS 16 HB2 0.07 0.10 0.06 -0.04 1.87 2.06 1xiwA1 LYS 16 HB3 0.11 -0.09 0.17 -0.04 1.79 1.94 1xiwA1 LYS 16 HG2 0.04 -0.03 -0.28 -0.04 1.46 1.14 1xiwA1 LYS 16 HG3 0.04 0.01 -0.02 -0.04 1.46 1.46 1xiwA1 LYS 16 HD2 0.06 0.04 -0.04 -0.04 1.69 1.71 1xiwA1 LYS 16 HD3 0.09 -0.03 -0.08 -0.04 1.68 1.63 1xiwA1 LYS 16 HE2 0.01 -0.03 -0.11 -0.04 2.99 2.83 1xiwA1 LYS 16 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 1xiwA1 VAL 17 H 0.03 0.23 0.10 -0.55 8.24 8.05 1xiwA1 VAL 17 HA -0.04 0.23 1.04 -0.75 4.13 4.61 1xiwA1 VAL 17 HB -0.02 0.00 0.12 -0.04 2.12 2.18 1xiwA1 VAL 17 HG13 -0.12 -0.02 -0.23 -0.04 0.97 0.56 1xiwA1 VAL 17 HG23 -0.00 0.03 -0.24 -0.04 0.95 0.69 1xiwA1 SER 18 H -0.08 0.73 0.20 -0.55 8.46 8.77 1xiwA1 SER 18 HA -0.06 0.16 0.93 -0.75 4.49 4.77 1xiwA1 SER 18 HB2 -0.04 0.01 -0.07 -0.04 3.95 3.81 1xiwA1 SER 18 HB3 -0.06 0.09 0.17 -0.04 3.93 4.09 1xiwA1 ILE 19 H -0.08 0.27 0.09 -0.55 8.25 7.98 1xiwA1 ILE 19 HA -0.17 0.23 0.96 -0.75 4.18 4.45 1xiwA1 ILE 19 HB -0.11 -0.00 0.13 -0.04 1.89 1.87 1xiwA1 ILE 19 HG12 -0.28 0.01 -0.23 -0.04 1.49 0.96 1xiwA1 ILE 19 HG13 -0.15 -0.03 -0.30 -0.04 1.21 0.68 1xiwA1 ILE 19 HG23 -0.17 0.00 -0.20 -0.04 0.93 0.52 1xiwA1 ILE 19 HD13 -0.17 0.00 -0.10 -0.04 0.88 0.57 1xiwA1 SER 20 H -0.09 0.71 0.12 -0.55 8.46 8.64 1xiwA1 SER 20 HA -0.05 0.10 0.84 -0.75 4.49 4.62 1xiwA1 SER 20 HB2 -0.05 0.04 -0.19 -0.04 3.95 3.70 1xiwA1 SER 20 HB3 -0.06 0.01 0.05 -0.04 3.93 3.89 1xiwA1 GLY 21 H -0.04 0.14 0.09 -0.55 8.43 8.07 1xiwA1 GLY 21 HA2 -0.02 0.02 0.34 -0.51 4.01 3.84 1xiwA1 GLY 21 HA3 -0.03 0.02 0.52 -0.51 4.01 4.01 1xiwA1 THR 22 H -0.02 0.12 0.26 -0.55 8.28 8.10 1xiwA1 THR 22 HA 0.01 0.27 0.84 -0.75 4.39 4.76 1xiwA1 THR 22 HB 0.02 -0.04 0.24 -0.04 4.32 4.50 1xiwA1 THR 22 HG23 0.00 0.02 -0.00 -0.04 1.22 1.20 1xiwA1 THR 23 H -0.04 0.46 -0.05 -0.55 8.28 8.09 1xiwA1 THR 23 HA -0.01 0.25 1.13 -0.75 4.39 5.01 1xiwA1 THR 23 HB -0.06 0.06 0.10 -0.04 4.32 4.38 1xiwA1 THR 23 HG23 -0.06 0.01 -0.29 -0.04 1.22 0.83 1xiwA1 VAL 24 H -0.08 0.67 0.31 -0.55 8.24 8.59 1xiwA1 VAL 24 HA -0.23 0.25 1.01 -0.75 4.13 4.41 1xiwA1 VAL 24 HB -0.32 -0.00 0.13 -0.04 2.12 1.89 1xiwA1 VAL 24 HG13 -0.43 -0.00 -0.23 -0.04 0.97 0.26 1xiwA1 VAL 24 HG23 -1.02 -0.01 -0.22 -0.04 0.95 -0.35 1xiwA1 ILE 25 H -0.16 0.78 0.30 -0.55 8.25 8.63 1xiwA1 ILE 25 HA -0.16 0.29 1.12 -0.75 4.18 4.68 1xiwA1 ILE 25 HB -0.10 -0.04 0.11 -0.04 1.89 1.82 1xiwA1 ILE 25 HG12 -0.11 0.01 -0.08 -0.04 1.49 1.26 1xiwA1 ILE 25 HG13 -0.10 -0.05 -0.40 -0.04 1.21 0.62 1xiwA1 ILE 25 HG23 -0.09 0.00 -0.23 -0.04 0.93 0.57 1xiwA1 ILE 25 HD13 -0.12 -0.01 -0.11 -0.04 0.88 0.61 1xiwA1 LEU 26 H -0.23 0.63 0.32 -0.55 8.37 8.54 1xiwA1 LEU 26 HA -0.02 0.33 1.05 -0.75 4.35 4.96 1xiwA1 LEU 26 HB2 -0.46 -0.05 0.08 -0.04 1.64 1.17 1xiwA1 LEU 26 HB3 0.04 0.02 0.00 -0.04 1.64 1.66 1xiwA1 LEU 26 HG -0.42 0.01 -0.12 -0.04 1.64 1.06 1xiwA1 LEU 26 HD13 -0.69 -0.00 -0.10 -0.04 0.93 0.09 1xiwA1 LEU 26 HD23 -0.24 0.01 -0.20 -0.04 0.89 0.42 1xiwA1 THR 27 H 0.19 0.52 0.31 -0.55 8.28 8.76 1xiwA1 THR 27 HA 0.27 0.30 1.10 -0.75 4.39 5.31 1xiwA1 THR 27 HB 0.14 -0.09 0.13 -0.04 4.32 4.46 1xiwA1 THR 27 HG23 -0.01 0.06 -0.12 -0.04 1.22 1.11 1xiwA1 CYS 28 H 0.34 0.68 0.25 -0.55 8.50 9.22 1xiwA1 CYS 28 HA -0.07 -0.01 0.39 -0.75 4.58 4.14 1xiwA1 CYS 28 HB2 -0.05 -0.00 0.06 -0.04 2.97 2.94 1xiwA1 CYS 28 HB3 -0.02 0.04 0.04 -0.04 2.97 2.99 1xiwA1 PRO 29 HA -0.12 0.16 0.37 -0.51 4.44 4.34 1xiwA1 PRO 29 HB2 -0.15 -0.13 0.05 -0.04 2.28 2.01 1xiwA1 PRO 29 HB3 -0.09 0.20 -0.30 -0.04 2.02 1.78 1xiwA1 PRO 29 HG2 -0.33 -0.18 0.12 -0.04 2.03 1.61 1xiwA1 PRO 29 HG3 -0.23 0.07 0.07 -0.04 2.03 1.90 1xiwA1 PRO 29 HD2 -0.63 0.02 0.17 -0.04 3.68 3.20 1xiwA1 PRO 29 HD3 -1.20 0.08 0.11 -0.04 3.65 2.60 1xiwA1 GLN 30 H -0.52 0.05 -0.05 -0.55 8.47 7.40 1xiwA1 GLN 30 HA -0.23 0.29 0.94 -0.75 4.36 4.60 1xiwA1 GLN 30 HB2 -1.06 0.02 0.11 -0.04 2.15 1.18 1xiwA1 GLN 30 HB3 -0.34 -0.08 0.20 -0.04 2.02 1.76 1xiwA1 GLN 30 HG2 -0.21 0.09 -0.18 -0.04 2.40 2.06 1xiwA1 GLN 30 HG3 -0.32 -0.03 -0.01 -0.04 2.39 1.99 1xiwA1 GLN 30 HE21 -0.10 0.11 0.02 -0.04 6.97 6.96 1xiwA1 GLN 30 HE22 -0.12 0.00 -0.02 -0.04 7.69 7.52 1xiwA1 TYR 31 H -0.30 0.10 0.12 -0.55 8.29 7.66 1xiwA1 TYR 31 HA -0.04 0.04 0.29 -0.75 4.56 4.09 1xiwA1 TYR 31 HB2 -0.09 0.18 0.04 -0.04 3.06 3.15 1xiwA1 TYR 31 HB3 -0.06 -0.04 0.09 -0.04 2.98 2.93 1xiwA1 TYR 31 HD2 -0.10 0.06 -0.15 -0.04 7.15 6.92 1xiwA1 TYR 31 HE2 -0.08 0.06 -0.06 -0.04 6.85 6.73 1xiwA1 PRO 32 HA -0.00 0.04 0.41 -0.51 4.44 4.38 1xiwA1 PRO 32 HB2 -0.01 0.01 -0.02 -0.04 2.28 2.22 1xiwA1 PRO 32 HB3 -0.02 0.07 0.05 -0.04 2.02 2.08 1xiwA1 PRO 32 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 1xiwA1 PRO 32 HG3 -0.03 0.06 0.04 -0.04 2.03 2.06 1xiwA1 PRO 32 HD2 -0.04 -0.05 0.15 -0.04 3.68 3.70 1xiwA1 PRO 32 HD3 -0.08 0.16 -0.09 -0.04 3.65 3.60 1xiwA1 GLY 33 H 0.00 0.13 0.17 -0.55 8.43 8.18 1xiwA1 GLY 33 HA2 0.01 -0.04 0.34 -0.51 4.01 3.80 1xiwA1 GLY 33 HA3 0.01 0.14 0.63 -0.51 4.01 4.28 1xiwA1 SER 34 H 0.02 0.52 -0.20 -0.55 8.46 8.26 1xiwA1 SER 34 HA -0.00 0.11 0.89 -0.75 4.49 4.73 1xiwA1 SER 34 HB2 0.03 0.15 0.06 -0.04 3.95 4.15 1xiwA1 SER 34 HB3 -0.04 -0.02 0.12 -0.04 3.93 3.94 1xiwA1 GLU 35 H -0.03 0.08 0.20 -0.55 8.60 8.31 1xiwA1 GLU 35 HA -0.01 0.06 0.52 -0.75 4.29 4.11 1xiwA1 GLU 35 HB2 -0.01 0.01 0.14 -0.04 2.09 2.19 1xiwA1 GLU 35 HB3 -0.04 -0.09 0.12 -0.04 1.99 1.93 1xiwA1 GLU 35 HG2 -0.03 0.14 -0.05 -0.04 2.34 2.36 1xiwA1 GLU 35 HG3 0.00 -0.00 0.09 -0.04 2.34 2.38 1xiwA1 ILE 36 H -0.02 0.21 0.19 -0.55 8.25 8.08 1xiwA1 ILE 36 HA -0.25 0.19 0.87 -0.75 4.18 4.23 1xiwA1 ILE 36 HB 0.04 0.13 0.07 -0.04 1.89 2.09 1xiwA1 ILE 36 HG12 -0.02 0.07 -0.25 -0.04 1.49 1.25 1xiwA1 ILE 36 HG13 -0.01 -0.04 -0.10 -0.04 1.21 1.02 1xiwA1 ILE 36 HG23 -0.47 -0.02 -0.15 -0.04 0.93 0.25 1xiwA1 ILE 36 HD13 -0.01 0.04 -0.26 -0.04 0.88 0.61 1xiwA1 LEU 37 H -0.68 0.65 0.33 -0.55 8.37 8.13 1xiwA1 LEU 37 HA -0.08 0.18 0.91 -0.75 4.35 4.61 1xiwA1 LEU 37 HB2 -1.39 0.04 -0.04 -0.04 1.64 0.21 1xiwA1 LEU 37 HB3 -0.27 -0.01 0.03 -0.04 1.64 1.35 1xiwA1 LEU 37 HG -0.22 -0.06 -0.53 -0.04 1.64 0.79 1xiwA1 LEU 37 HD13 -0.07 -0.00 -0.13 -0.04 0.93 0.69 1xiwA1 LEU 37 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 1xiwA1 TRP 38 H 0.20 0.25 0.24 -0.55 7.97 8.10 1xiwA1 TRP 38 HA 0.08 0.35 1.19 -0.75 4.62 5.48 1xiwA1 TRP 38 HB2 0.08 0.09 -0.03 -0.04 3.23 3.33 1xiwA1 TRP 38 HB3 0.16 0.00 -0.03 -0.04 3.23 3.32 1xiwA1 TRP 38 HD1 -0.01 0.02 -0.21 -0.04 7.22 6.98 1xiwA1 TRP 38 HE1 0.01 0.08 -0.36 -0.04 10.20 9.89 1xiwA1 TRP 38 HE3 0.21 0.01 -0.17 -0.04 7.59 7.60 1xiwA1 TRP 38 HZ2 0.04 0.16 -0.23 -0.04 7.44 7.37 1xiwA1 TRP 38 HZ3 0.16 -0.03 -0.23 -0.04 7.13 6.99 1xiwA1 TRP 38 HH2 0.20 -0.04 -0.37 -0.04 7.19 6.94 1xiwA1 GLN 39 H 0.39 0.55 0.36 -0.55 8.47 9.22 1xiwA1 GLN 39 HA 0.23 0.25 0.75 -0.75 4.36 4.84 1xiwA1 GLN 39 HB2 0.20 -0.01 -0.05 -0.04 2.15 2.25 1xiwA1 GLN 39 HB3 0.15 -0.12 -0.24 -0.04 2.02 1.76 1xiwA1 GLN 39 HG2 0.17 0.04 -0.27 -0.04 2.40 2.30 1xiwA1 GLN 39 HG3 0.25 -0.02 -0.35 -0.04 2.39 2.24 1xiwA1 GLN 39 HE21 0.03 0.03 -0.12 -0.04 6.97 6.87 1xiwA1 GLN 39 HE22 0.08 -0.03 -0.15 -0.04 7.69 7.55 1xiwA1 HIS 40 H 0.15 0.78 0.19 -0.55 8.41 8.99 1xiwA1 HIS 40 HA -0.29 0.35 1.02 -0.75 4.63 4.95 1xiwA1 HIS 40 HB2 -0.18 -0.04 -0.05 -0.04 3.26 2.95 1xiwA1 HIS 40 HB3 -0.05 -0.01 0.10 -0.04 3.20 3.19 1xiwA1 HIS 40 HD2 -1.07 0.09 -0.21 -0.04 6.97 5.74 1xiwA1 HIS 40 HE1 -0.06 0.31 0.09 -0.04 7.75 8.04 1xiwA1 ASN 41 H -0.08 0.61 0.22 -0.55 8.53 8.74 1xiwA1 ASN 41 HA -0.04 -0.03 0.36 -0.75 4.76 4.30 1xiwA1 ASN 41 HB2 -0.59 0.14 -0.14 -0.04 2.88 2.25 1xiwA1 ASN 41 HB3 -0.17 -0.00 0.24 -0.04 2.79 2.81 1xiwA1 ASN 41 HD21 -0.05 0.07 0.08 -0.04 7.03 7.09 1xiwA1 ASN 41 HD22 -0.29 0.04 0.01 -0.04 7.74 7.47 1xiwA1 ASP 42 H 0.04 0.07 -0.30 -0.55 8.40 7.67 1xiwA1 ASP 42 HA 0.05 -0.02 0.12 -0.75 4.63 4.03 1xiwA1 ASP 42 HB2 -0.03 0.23 -0.05 -0.04 2.71 2.82 1xiwA1 ASP 42 HB3 -0.01 -0.03 0.13 -0.04 2.70 2.74 1xiwA1 LYS 43 H -0.00 0.39 -0.60 -0.55 8.42 7.66 1xiwA1 LYS 43 HA 0.03 0.11 0.92 -0.75 4.32 4.63 1xiwA1 LYS 43 HB2 -0.01 0.03 -0.00 -0.04 1.87 1.84 1xiwA1 LYS 43 HB3 -0.00 0.22 0.13 -0.04 1.79 2.09 1xiwA1 LYS 43 HG2 0.06 0.15 -0.26 -0.04 1.46 1.37 1xiwA1 LYS 43 HG3 0.03 -0.07 0.06 -0.04 1.46 1.44 1xiwA1 LYS 43 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1xiwA1 LYS 43 HD3 0.03 0.04 -0.00 -0.04 1.68 1.72 1xiwA1 LYS 43 HE2 0.06 0.03 -0.01 -0.04 2.99 3.03 1xiwA1 LYS 43 HE3 0.03 -0.04 0.02 -0.04 2.99 2.96 1xiwA1 ASN 44 H 0.07 0.12 0.14 -0.55 8.53 8.31 1xiwA1 ASN 44 HA 0.15 0.20 0.62 -0.75 4.76 4.98 1xiwA1 ASN 44 HB2 0.08 -0.05 0.14 -0.04 2.88 3.00 1xiwA1 ASN 44 HB3 0.11 0.02 0.04 -0.04 2.79 2.92 1xiwA1 ASN 44 HD21 0.05 0.01 0.03 -0.04 7.03 7.08 1xiwA1 ASN 44 HD22 0.05 -0.02 0.05 -0.04 7.74 7.79 1xiwA1 ILE 45 H 0.20 0.60 0.30 -0.55 8.25 8.79 1xiwA1 ILE 45 HA 0.09 0.08 0.70 -0.75 4.18 4.30 1xiwA1 ILE 45 HB 0.09 -0.05 0.02 -0.04 1.89 1.91 1xiwA1 ILE 45 HG12 0.24 -0.02 -0.24 -0.04 1.49 1.43 1xiwA1 ILE 45 HG13 0.22 -0.01 -0.37 -0.04 1.21 1.01 1xiwA1 ILE 45 HG23 0.12 0.03 -0.23 -0.04 0.93 0.81 1xiwA1 ILE 45 HD13 0.20 0.01 -0.18 -0.04 0.88 0.87 1xiwA1 GLY 46 H 0.06 0.18 0.10 -0.55 8.43 8.23 1xiwA1 GLY 46 HA2 0.02 0.05 0.22 -0.51 4.01 3.78 1xiwA1 GLY 46 HA3 0.11 0.18 0.77 -0.51 4.01 4.56 1xiwA1 GLY 47 H 0.07 -0.05 -0.19 -0.55 8.43 7.71 1xiwA1 GLY 47 HA2 0.05 0.22 0.66 -0.51 4.01 4.43 1xiwA1 GLY 47 HA3 0.05 -0.02 0.29 -0.51 4.01 3.81 1xiwA1 ASP 48 H 0.03 0.13 0.06 -0.55 8.40 8.07 1xiwA1 ASP 48 HA 0.02 0.24 0.59 -0.75 4.63 4.73 1xiwA1 ASP 48 HB2 0.02 0.00 0.10 -0.04 2.71 2.79 1xiwA1 ASP 48 HB3 0.02 -0.03 0.18 -0.04 2.70 2.82 1xiwA1 GLU 49 H 0.02 0.28 -0.43 -0.55 8.60 7.93 1xiwA1 GLU 49 HA 0.02 0.15 0.63 -0.75 4.29 4.33 1xiwA1 GLU 49 HB2 0.03 0.04 0.02 -0.04 2.09 2.14 1xiwA1 GLU 49 HB3 0.02 -0.10 0.11 -0.04 1.99 1.97 1xiwA1 GLU 49 HG2 0.04 0.08 0.02 -0.04 2.34 2.43 1xiwA1 GLU 49 HG3 0.03 0.04 -0.03 -0.04 2.34 2.33 1xiwA1 ASP 50 H 0.01 0.10 0.13 -0.55 8.40 8.10 1xiwA1 ASP 50 HA 0.01 0.10 0.31 -0.75 4.63 4.30 1xiwA1 ASP 50 HB2 0.01 -0.03 0.11 -0.04 2.71 2.75 1xiwA1 ASP 50 HB3 0.00 0.02 0.04 -0.04 2.70 2.71 1xiwA1 ASP 51 H 0.01 0.04 -0.20 -0.55 8.40 7.70 1xiwA1 ASP 51 HA -0.00 0.06 0.58 -0.75 4.63 4.51 1xiwA1 ASP 51 HB2 0.00 0.01 0.09 -0.04 2.71 2.77 1xiwA1 ASP 51 HB3 0.00 0.02 0.17 -0.04 2.70 2.85 1xiwA1 LYS 52 H -0.00 0.23 0.26 -0.55 8.42 8.36 1xiwA1 LYS 52 HA -0.00 0.24 0.54 -0.75 4.32 4.34 1xiwA1 LYS 52 HB2 -0.00 -0.03 0.13 -0.04 1.87 1.92 1xiwA1 LYS 52 HB3 -0.00 -0.02 0.17 -0.04 1.79 1.90 1xiwA1 LYS 52 HG2 0.00 0.16 0.01 -0.04 1.46 1.59 1xiwA1 LYS 52 HG3 0.00 -0.05 0.04 -0.04 1.46 1.41 1xiwA1 LYS 52 HD2 0.00 -0.05 0.03 -0.04 1.69 1.62 1xiwA1 LYS 52 HD3 0.00 0.09 -0.04 -0.04 1.68 1.69 1xiwA1 LYS 52 HE2 0.00 -0.06 -0.03 -0.04 2.99 2.87 1xiwA1 LYS 52 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.88 1xiwA1 ASN 53 H -0.01 0.04 -0.53 -0.55 8.53 7.48 1xiwA1 ASN 53 HA -0.01 0.15 0.75 -0.75 4.76 4.89 1xiwA1 ASN 53 HB2 -0.02 -0.04 -0.01 -0.04 2.88 2.77 1xiwA1 ASN 53 HB3 -0.01 0.19 0.11 -0.04 2.79 3.03 1xiwA1 ASN 53 HD21 -0.01 -0.04 -0.06 -0.04 7.03 6.88 1xiwA1 ASN 53 HD22 -0.02 0.05 -0.04 -0.04 7.74 7.69 1xiwA1 ILE 54 H -0.01 0.33 -0.19 -0.55 8.25 7.83 1xiwA1 ILE 54 HA -0.04 0.32 1.05 -0.75 4.18 4.74 1xiwA1 ILE 54 HB -0.01 0.08 0.19 -0.04 1.89 2.11 1xiwA1 ILE 54 HG12 -0.03 0.07 -0.07 -0.04 1.49 1.43 1xiwA1 ILE 54 HG13 -0.02 -0.13 -0.18 -0.04 1.21 0.84 1xiwA1 ILE 54 HG23 -0.03 -0.02 -0.14 -0.04 0.93 0.69 1xiwA1 ILE 54 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.81 1xiwA1 GLY 55 H -0.07 0.68 0.31 -0.55 8.43 8.81 1xiwA1 GLY 55 HA2 -0.02 0.24 1.04 -0.51 4.01 4.76 1xiwA1 GLY 55 HA3 -0.03 -0.00 0.25 -0.51 4.01 3.72 1xiwA1 SER 56 H 0.00 0.31 0.23 -0.55 8.46 8.46 1xiwA1 SER 56 HA -0.05 0.30 1.08 -0.75 4.49 5.07 1xiwA1 SER 56 HB2 0.02 -0.10 0.09 -0.04 3.95 3.91 1xiwA1 SER 56 HB3 0.06 0.21 0.31 -0.04 3.93 4.47 1xiwA1 ASP 57 H 0.09 0.71 0.20 -0.55 8.40 8.85 1xiwA1 ASP 57 HA 0.07 0.09 0.76 -0.75 4.63 4.78 1xiwA1 ASP 57 HB2 0.10 -0.04 0.04 -0.04 2.71 2.77 1xiwA1 ASP 57 HB3 0.07 -0.02 0.03 -0.04 2.70 2.73 1xiwA1 GLU 58 H 0.06 0.14 0.14 -0.55 8.60 8.39 1xiwA1 GLU 58 HA 0.03 0.05 0.37 -0.75 4.29 3.99 1xiwA1 GLU 58 HB2 0.05 0.17 0.15 -0.04 2.09 2.42 1xiwA1 GLU 58 HB3 -0.02 -0.03 0.25 -0.04 1.99 2.15 1xiwA1 GLU 58 HG2 0.04 0.02 0.05 -0.04 2.34 2.41 1xiwA1 GLU 58 HG3 0.07 -0.04 -0.16 -0.04 2.34 2.17 1xiwA1 ASP 59 H -0.18 0.10 0.22 -0.55 8.40 8.00 1xiwA1 ASP 59 HA 0.08 0.20 0.77 -0.75 4.63 4.92 1xiwA1 ASP 59 HB2 -0.04 0.03 0.18 -0.04 2.71 2.83 1xiwA1 ASP 59 HB3 -0.06 0.04 0.03 -0.04 2.70 2.67 1xiwA1 HIS 60 H 0.03 0.54 -0.15 -0.55 8.41 8.28 1xiwA1 HIS 60 HA 0.13 0.32 1.16 -0.75 4.63 5.48 1xiwA1 HIS 60 HB2 0.00 -0.02 0.04 -0.04 3.26 3.25 1xiwA1 HIS 60 HB3 -0.03 0.00 -0.04 -0.04 3.20 3.09 1xiwA1 HIS 60 HD2 0.03 0.04 0.01 -0.04 6.97 7.00 1xiwA1 HIS 60 HE1 0.02 0.02 -0.07 -0.04 7.75 7.67 1xiwA1 LEU 61 H -0.17 0.72 0.34 -0.55 8.37 8.71 1xiwA1 LEU 61 HA -0.38 0.26 1.02 -0.75 4.35 4.49 1xiwA1 LEU 61 HB2 -2.29 0.01 -0.09 -0.04 1.64 -0.78 1xiwA1 LEU 61 HB3 -1.12 -0.09 0.14 -0.04 1.64 0.54 1xiwA1 LEU 61 HG -0.46 0.01 -0.31 -0.04 1.64 0.85 1xiwA1 LEU 61 HD13 -0.49 0.03 -0.17 -0.04 0.93 0.26 1xiwA1 LEU 61 HD23 -0.60 -0.02 -0.15 -0.04 0.89 0.08 1xiwA1 SER 62 H -0.15 0.96 0.36 -0.55 8.46 9.08 1xiwA1 SER 62 HA -0.14 0.19 1.09 -0.75 4.49 4.87 1xiwA1 SER 62 HB2 -0.07 -0.03 0.13 -0.04 3.95 3.94 1xiwA1 SER 62 HB3 -0.07 -0.02 -0.05 -0.04 3.93 3.74 1xiwA1 LEU 63 H -0.10 0.85 0.34 -0.55 8.37 8.92 1xiwA1 LEU 63 HA -0.03 0.26 1.01 -0.75 4.35 4.83 1xiwA1 LEU 63 HB2 0.10 -0.11 0.26 -0.04 1.64 1.86 1xiwA1 LEU 63 HB3 0.13 -0.01 0.04 -0.04 1.64 1.77 1xiwA1 LEU 63 HG -0.19 0.04 -0.22 -0.04 1.64 1.22 1xiwA1 LEU 63 HD13 -0.15 -0.01 -0.10 -0.04 0.93 0.63 1xiwA1 LEU 63 HD23 -0.08 0.03 -0.19 -0.04 0.89 0.61 1xiwA1 LYS 64 H -0.02 0.73 0.22 -0.55 8.42 8.80 1xiwA1 LYS 64 HA -0.00 -0.02 0.66 -0.75 4.32 4.21 1xiwA1 LYS 64 HB2 -0.01 0.04 0.13 -0.04 1.87 1.99 1xiwA1 LYS 64 HB3 -0.01 -0.05 0.03 -0.04 1.79 1.71 1xiwA1 LYS 64 HG2 -0.03 -0.05 -0.05 -0.04 1.46 1.29 1xiwA1 LYS 64 HG3 -0.03 0.06 -0.09 -0.04 1.46 1.36 1xiwA1 LYS 64 HD2 -0.02 0.07 -0.00 -0.04 1.69 1.70 1xiwA1 LYS 64 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.56 1xiwA1 LYS 64 HE2 -0.03 -0.04 -0.06 -0.04 2.99 2.82 1xiwA1 LYS 64 HE3 -0.03 0.02 -0.08 -0.04 2.99 2.87 1xiwA1 GLU 65 H 0.01 0.07 0.11 -0.55 8.60 8.25 1xiwA1 GLU 65 HA 0.03 0.01 0.39 -0.75 4.29 3.96 1xiwA1 GLU 65 HB2 -0.00 0.10 -0.05 -0.04 2.09 2.10 1xiwA1 GLU 65 HB3 -0.00 -0.02 0.17 -0.04 1.99 2.10 1xiwA1 GLU 65 HG2 0.00 -0.01 0.07 -0.04 2.34 2.37 1xiwA1 GLU 65 HG3 -0.00 -0.07 -0.07 -0.04 2.34 2.15 1xiwA1 PHE 66 H 0.16 0.46 -0.03 -0.55 8.34 8.37 1xiwA1 PHE 66 HA -0.05 0.02 0.20 -0.75 4.62 4.04 1xiwA1 PHE 66 HB2 -0.08 0.13 0.03 -0.04 3.15 3.19 1xiwA1 PHE 66 HB3 -0.06 -0.04 -0.08 -0.04 3.06 2.84 1xiwA1 PHE 66 HD2 -0.08 -0.04 -0.27 -0.04 7.28 6.84 1xiwA1 PHE 66 HE2 -0.10 0.14 -0.20 -0.04 7.38 7.18 1xiwA1 PHE 66 HZ -0.06 0.04 -0.39 -0.04 7.32 6.87 1xiwA1 SER 67 H -0.64 0.18 0.10 -0.55 8.46 7.56 1xiwA1 SER 67 HA -0.13 0.16 0.89 -0.75 4.49 4.65 1xiwA1 SER 67 HB2 -0.12 0.15 0.05 -0.04 3.95 3.99 1xiwA1 SER 67 HB3 -0.23 0.05 0.16 -0.04 3.93 3.87 1xiwA1 GLU 68 H -0.04 0.20 0.12 -0.55 8.60 8.33 1xiwA1 GLU 68 HA 0.06 0.14 0.33 -0.75 4.29 4.06 1xiwA1 GLU 68 HB2 0.12 0.13 0.23 -0.04 2.09 2.52 1xiwA1 GLU 68 HB3 0.02 -0.10 0.17 -0.04 1.99 2.04 1xiwA1 GLU 68 HG2 0.02 0.02 -0.44 -0.04 2.34 1.90 1xiwA1 GLU 68 HG3 0.07 0.03 -0.04 -0.04 2.34 2.36 1xiwA1 LEU 69 H -0.06 0.04 -0.11 -0.55 8.37 7.70 1xiwA1 LEU 69 HA -0.01 0.11 0.39 -0.75 4.35 4.08 1xiwA1 LEU 69 HB2 -0.02 -0.03 0.09 -0.04 1.64 1.64 1xiwA1 LEU 69 HB3 -0.04 -0.03 0.03 -0.04 1.64 1.56 1xiwA1 LEU 69 HG -0.01 0.06 0.03 -0.04 1.64 1.68 1xiwA1 LEU 69 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.89 1xiwA1 LEU 69 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.75 1xiwA1 GLU 70 H -0.13 0.01 -0.23 -0.55 8.60 7.71 1xiwA1 GLU 70 HA -0.02 0.24 0.85 -0.75 4.29 4.61 1xiwA1 GLU 70 HB2 -0.11 -0.01 0.04 -0.04 2.09 1.96 1xiwA1 GLU 70 HB3 -0.03 0.03 0.07 -0.04 1.99 2.02 1xiwA1 GLU 70 HG2 -0.03 0.06 -0.10 -0.04 2.34 2.23 1xiwA1 GLU 70 HG3 -0.06 -0.12 -0.05 -0.04 2.34 2.07 1xiwA1 GLN 71 H -0.30 0.52 -0.00 -0.55 8.47 8.14 1xiwA1 GLN 71 HA -0.12 0.27 1.00 -0.75 4.36 4.76 1xiwA1 GLN 71 HB2 -1.33 0.01 0.01 -0.04 2.15 0.80 1xiwA1 GLN 71 HB3 -0.33 -0.03 0.05 -0.04 2.02 1.67 1xiwA1 GLN 71 HG2 -0.19 0.08 -0.12 -0.04 2.40 2.13 1xiwA1 GLN 71 HG3 -0.26 -0.12 -0.29 -0.04 2.39 1.67 1xiwA1 GLN 71 HE21 -0.05 0.05 -0.09 -0.04 6.97 6.83 1xiwA1 GLN 71 HE22 -0.08 0.02 -0.07 -0.04 7.69 7.53 1xiwA1 SER 72 H -0.03 0.25 -0.06 -0.55 8.46 8.08 1xiwA1 SER 72 HA 0.18 0.04 0.54 -0.75 4.49 4.49 1xiwA1 SER 72 HB2 0.02 0.03 0.10 -0.04 3.95 4.06 1xiwA1 SER 72 HB3 -0.05 -0.02 0.21 -0.04 3.93 4.03 1xiwA1 GLY 73 H -0.25 0.60 0.35 -0.55 8.43 8.58 1xiwA1 GLY 73 HA2 -0.23 -0.04 0.29 -0.51 4.01 3.52 1xiwA1 GLY 73 HA3 0.05 0.26 1.01 -0.51 4.01 4.82 1xiwA1 TYR 74 H 0.20 0.10 0.21 -0.55 8.29 8.25 1xiwA1 TYR 74 HA 0.20 0.37 0.90 -0.75 4.56 5.28 1xiwA1 TYR 74 HB2 0.05 -0.15 0.19 -0.04 3.06 3.10 1xiwA1 TYR 74 HB3 0.24 0.06 -0.03 -0.04 2.98 3.21 1xiwA1 TYR 74 HD2 0.12 0.01 -0.02 -0.04 7.15 7.21 1xiwA1 TYR 74 HE2 0.00 0.02 -0.05 -0.04 6.85 6.78 1xiwA1 TYR 75 H 0.35 0.66 0.49 -0.55 8.29 9.24 1xiwA1 TYR 75 HA 0.32 0.32 1.07 -0.75 4.56 5.52 1xiwA1 TYR 75 HB2 0.01 -0.06 0.10 -0.04 3.06 3.06 1xiwA1 TYR 75 HB3 0.29 -0.00 -0.00 -0.04 2.98 3.22 1xiwA1 TYR 75 HD2 0.07 0.01 -0.14 -0.04 7.15 7.05 1xiwA1 TYR 75 HE2 -0.12 0.05 -0.13 -0.04 6.85 6.62 1xiwA1 VAL 76 H 0.39 0.50 0.35 -0.55 8.24 8.93 1xiwA1 VAL 76 HA 0.04 0.15 0.80 -0.75 4.13 4.36 1xiwA1 VAL 76 HB -0.70 -0.02 -0.21 -0.04 2.12 1.15 1xiwA1 VAL 76 HG13 0.03 -0.00 -0.13 -0.04 0.97 0.83 1xiwA1 VAL 76 HG23 -0.38 0.11 -0.04 -0.04 0.95 0.60 1xiwA1 CYS 77 H -0.05 0.26 0.25 -0.55 8.50 8.41 1xiwA1 CYS 77 HA -0.70 0.39 1.13 -0.75 4.58 4.64 1xiwA1 CYS 77 HB2 -1.15 0.05 0.04 -0.04 2.97 1.86 1xiwA1 CYS 77 HB3 -2.66 -0.03 -0.07 -0.04 2.97 0.17 1xiwA1 TYR 78 H -0.71 0.55 0.32 -0.55 8.29 7.90 1xiwA1 TYR 78 HA -0.40 0.11 0.54 -0.75 4.56 4.06 1xiwA1 TYR 78 HB2 -0.24 0.02 -0.07 -0.04 3.06 2.73 1xiwA1 TYR 78 HB3 -0.18 0.05 -0.23 -0.04 2.98 2.58 1xiwA1 TYR 78 HD2 -0.15 0.09 -0.47 -0.04 7.15 6.58 1xiwA1 TYR 78 HE2 -0.04 0.03 -0.27 -0.04 6.85 6.53 1xiwA1 PRO 79 HA -0.28 0.32 0.73 -0.51 4.44 4.70 1xiwA1 PRO 79 HB2 -0.19 0.11 0.04 -0.04 2.28 2.20 1xiwA1 PRO 79 HB3 -0.36 0.04 0.07 -0.04 2.02 1.73 1xiwA1 PRO 79 HG2 -0.30 -0.00 -0.00 -0.04 2.03 1.68 1xiwA1 PRO 79 HG3 -0.73 0.02 0.03 -0.04 2.03 1.31 1xiwA1 PRO 79 HD2 -0.51 0.06 0.16 -0.04 3.68 3.35 1xiwA1 PRO 79 HD3 -2.09 0.13 0.08 -0.04 3.65 1.73 1xiwA1 ARG 80 H -0.12 0.45 0.22 -0.55 8.46 8.45 1xiwA1 ARG 80 HA -0.03 0.03 0.41 -0.75 4.34 3.99 1xiwA1 ARG 80 HB2 -0.05 0.01 0.08 -0.04 1.90 1.90 1xiwA1 ARG 80 HB3 -0.04 -0.04 0.17 -0.04 1.80 1.85 1xiwA1 ARG 80 HG2 -0.01 -0.02 -0.00 -0.04 1.67 1.60 1xiwA1 ARG 80 HG3 -0.01 0.04 -0.22 -0.04 1.67 1.44 1xiwA1 ARG 80 HD2 0.01 -0.00 0.01 -0.04 3.22 3.19 1xiwA1 ARG 80 HD3 0.01 -0.03 0.09 -0.04 3.22 3.25 1xiwA1 GLY 81 H 0.03 0.16 0.15 -0.55 8.43 8.22 1xiwA1 GLY 81 HA2 0.00 -0.04 0.36 -0.51 4.01 3.82 1xiwA1 GLY 81 HA3 -0.01 0.19 0.82 -0.51 4.01 4.49 1xiwA1 SER 82 H 0.04 0.55 -0.23 -0.55 8.46 8.27 1xiwA1 SER 82 HA -0.03 0.13 0.76 -0.75 4.49 4.59 1xiwA1 SER 82 HB2 0.07 0.13 -0.05 -0.04 3.95 4.06 1xiwA1 SER 82 HB3 -0.07 -0.07 0.03 -0.04 3.93 3.78 1xiwA1 LYS 83 H -0.12 0.16 0.10 -0.55 8.42 8.01 1xiwA1 LYS 83 HA -0.23 0.26 0.81 -0.75 4.32 4.41 1xiwA1 LYS 83 HB2 -0.12 -0.12 0.02 -0.04 1.87 1.62 1xiwA1 LYS 83 HB3 -0.11 0.01 0.03 -0.04 1.79 1.67 1xiwA1 LYS 83 HG2 -0.06 -0.02 -0.16 -0.04 1.46 1.18 1xiwA1 LYS 83 HG3 -0.05 0.03 -0.03 -0.04 1.46 1.37 1xiwA1 LYS 83 HD2 -0.04 -0.02 -0.04 -0.04 1.69 1.54 1xiwA1 LYS 83 HD3 -0.05 0.05 -0.12 -0.04 1.68 1.52 1xiwA1 LYS 83 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1xiwA1 LYS 83 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1xiwA1 PRO 84 HA -0.62 0.10 0.30 -0.51 4.44 3.71 1xiwA1 PRO 84 HB2 -0.13 0.03 -0.03 -0.04 2.28 2.11 1xiwA1 PRO 84 HB3 -0.15 0.04 -0.06 -0.04 2.02 1.81 1xiwA1 PRO 84 HG2 -0.10 0.06 -0.00 -0.04 2.03 1.94 1xiwA1 PRO 84 HG3 -0.53 0.08 -0.06 -0.04 2.03 1.47 1xiwA1 PRO 84 HD2 -0.19 0.06 0.16 -0.04 3.68 3.66 1xiwA1 PRO 84 HD3 -0.35 0.22 0.18 -0.04 3.65 3.66 1xiwA1 GLU 85 H -0.14 0.09 -0.22 -0.55 8.60 7.79 1xiwA1 GLU 85 HA -0.02 0.09 0.28 -0.75 4.29 3.88 1xiwA1 GLU 85 HB2 -0.03 0.05 -0.02 -0.04 2.09 2.05 1xiwA1 GLU 85 HB3 -0.04 0.00 0.05 -0.04 1.99 1.96 1xiwA1 GLU 85 HG2 -0.08 -0.09 -0.12 -0.04 2.34 2.01 1xiwA1 GLU 85 HG3 -0.04 0.04 -0.07 -0.04 2.34 2.22 1xiwA1 ASP 86 H -0.11 0.20 -0.55 -0.55 8.40 7.39 1xiwA1 ASP 86 HA -0.01 0.15 0.63 -0.75 4.63 4.64 1xiwA1 ASP 86 HB2 -0.07 0.02 0.05 -0.04 2.71 2.66 1xiwA1 ASP 86 HB3 -0.02 -0.01 0.07 -0.04 2.70 2.69 1xiwA1 ALA 87 H -0.09 0.38 -0.18 -0.55 8.40 7.96 1xiwA1 ALA 87 HA -0.00 -0.06 0.42 -0.75 4.34 3.95 1xiwA1 ALA 87 HB3 -0.14 0.00 0.04 -0.04 1.41 1.27 1xiwA1 ASN 88 H 0.10 0.05 0.22 -0.55 8.53 8.36 1xiwA1 ASN 88 HA 0.22 0.22 0.87 -0.75 4.76 5.32 1xiwA1 ASN 88 HB2 0.12 -0.04 0.17 -0.04 2.88 3.08 1xiwA1 ASN 88 HB3 0.09 0.11 -0.03 -0.04 2.79 2.92 1xiwA1 ASN 88 HD21 0.06 -0.05 0.03 -0.04 7.03 7.03 1xiwA1 ASN 88 HD22 0.05 0.15 0.03 -0.04 7.74 7.93 1xiwA1 PHE 89 H 0.16 0.09 0.05 -0.55 8.34 8.08 1xiwA1 PHE 89 HA 0.19 0.19 0.99 -0.75 4.62 5.24 1xiwA1 PHE 89 HB2 0.08 0.03 -0.02 -0.04 3.15 3.19 1xiwA1 PHE 89 HB3 0.07 -0.04 0.21 -0.04 3.06 3.26 1xiwA1 PHE 89 HD2 0.06 -0.03 0.07 -0.04 7.28 7.34 1xiwA1 PHE 89 HE2 0.03 0.12 0.05 -0.04 7.38 7.54 1xiwA1 PHE 89 HZ 0.18 -0.09 0.03 -0.04 7.32 7.39 1xiwA1 TYR 90 H 0.50 0.18 0.06 -0.55 8.29 8.49 1xiwA1 TYR 90 HA 0.05 0.23 0.96 -0.75 4.56 5.05 1xiwA1 TYR 90 HB2 0.24 -0.02 -0.01 -0.04 3.06 3.22 1xiwA1 TYR 90 HB3 0.32 0.03 -0.08 -0.04 2.98 3.21 1xiwA1 TYR 90 HD2 0.17 -0.01 -0.26 -0.04 7.15 7.01 1xiwA1 TYR 90 HE2 0.04 0.07 -0.21 -0.04 6.85 6.71 1xiwA1 LEU 91 H -0.00 0.75 0.43 -0.55 8.37 9.00 1xiwA1 LEU 91 HA -0.09 0.16 0.89 -0.75 4.35 4.56 1xiwA1 LEU 91 HB2 -1.17 0.01 0.02 -0.04 1.64 0.47 1xiwA1 LEU 91 HB3 -0.29 -0.03 0.17 -0.04 1.64 1.45 1xiwA1 LEU 91 HG -0.08 -0.01 -0.41 -0.04 1.64 1.10 1xiwA1 LEU 91 HD13 -0.06 -0.00 -0.02 -0.04 0.93 0.80 1xiwA1 LEU 91 HD23 -0.20 -0.01 -0.13 -0.04 0.89 0.52 1xiwA1 TYR 92 H 0.11 0.24 0.07 -0.55 8.29 8.17 1xiwA1 TYR 92 HA -0.20 0.20 0.85 -0.75 4.56 4.66 1xiwA1 TYR 92 HB2 -0.21 -0.00 -0.05 -0.04 3.06 2.75 1xiwA1 TYR 92 HB3 -0.08 0.00 0.14 -0.04 2.98 3.00 1xiwA1 TYR 92 HD2 -0.95 -0.02 -0.13 -0.04 7.15 6.01 1xiwA1 TYR 92 HE2 -0.24 -0.02 -0.09 -0.04 6.85 6.46 1xiwA1 LEU 93 H -0.26 0.78 0.19 -0.55 8.37 8.54 1xiwA1 LEU 93 HA -0.13 0.14 0.91 -0.75 4.35 4.51 1xiwA1 LEU 93 HB2 -0.10 -0.02 -0.10 -0.04 1.64 1.38 1xiwA1 LEU 93 HB3 0.07 0.14 0.11 -0.04 1.64 1.93 1xiwA1 LEU 93 HG -0.04 -0.09 -0.41 -0.04 1.64 1.06 1xiwA1 LEU 93 HD13 -0.17 -0.01 -0.15 -0.04 0.93 0.56 1xiwA1 LEU 93 HD23 -0.24 0.03 -0.15 -0.04 0.89 0.49 1xiwA1 ARG 94 H -0.09 0.29 0.05 -0.55 8.46 8.16 1xiwA1 ARG 94 HA -0.04 0.12 0.80 -0.75 4.34 4.47 1xiwA1 ARG 94 HB2 0.01 0.02 0.12 -0.04 1.90 2.01 1xiwA1 ARG 94 HB3 0.02 0.00 0.03 -0.04 1.80 1.81 1xiwA1 ARG 94 HG2 -0.38 -0.02 -0.47 -0.04 1.67 0.76 1xiwA1 ARG 94 HG3 0.17 0.01 -0.10 -0.04 1.67 1.71 1xiwA1 ARG 94 HD2 -0.03 0.04 0.08 -0.04 3.22 3.27 1xiwA1 ARG 94 HD3 0.03 -0.00 -0.05 -0.04 3.22 3.16 1xiwA1 ALA 95 H 0.10 0.26 0.03 -0.55 8.40 8.24 1xiwA1 ALA 95 HA -0.02 0.20 0.92 -0.75 4.34 4.69 1xiwA1 ALA 95 HB3 -0.21 0.03 -0.17 -0.04 1.41 1.02 1xiwA1 ARG 96 H -0.01 0.28 0.17 -0.55 8.46 8.35 1xiwA1 ARG 96 HA 0.09 0.10 0.80 -0.75 4.34 4.58 1xiwA1 ARG 96 HB2 0.01 0.04 0.08 -0.04 1.90 1.99 1xiwA1 ARG 96 HB3 0.03 -0.03 0.03 -0.04 1.80 1.79 1xiwA1 ARG 96 HG2 0.04 0.02 -0.09 -0.04 1.67 1.60 1xiwA1 ARG 96 HG3 0.03 -0.00 -0.22 -0.04 1.67 1.44 1xiwA1 ARG 96 HD2 0.02 0.03 -0.03 -0.04 3.22 3.20 1xiwA1 ARG 96 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.16 1xiwA1 VAL 97 H 0.07 0.15 -0.01 -0.55 8.24 7.91 1xiwA1 VAL 97 HA -0.02 0.25 0.89 -0.75 4.13 4.49 1xiwA1 VAL 97 HB 0.01 0.31 0.21 -0.04 2.12 2.61 1xiwA1 VAL 97 HG13 -0.01 -0.02 -0.33 -0.04 0.97 0.56 1xiwA1 VAL 97 HG23 0.09 -0.02 0.05 -0.04 0.95 1.03 1xiwA1 CYS 98 H 0.00 0.13 -0.37 -0.55 8.50 7.72 1xiwA1 CYS 98 HA 0.01 0.05 0.49 -0.75 4.58 4.36 1xiwA1 CYS 98 HB2 0.00 0.01 -0.02 -0.04 2.97 2.92 1xiwA1 CYS 98 HB3 0.00 0.13 -0.07 -0.04 2.97 3.00 1xiwA1 GLU 99 H 0.00 0.10 0.12 -0.55 8.60 8.28 1xiwA1 GLU 99 HA -0.01 -0.01 0.39 -0.75 4.29 3.91 1xiwA1 GLU 99 HB2 -0.00 0.02 0.13 -0.04 2.09 2.20 1xiwA1 GLU 99 HB3 -0.00 0.02 0.10 -0.04 1.99 2.06 1xiwA1 GLU 99 HG2 -0.00 0.03 -0.17 -0.04 2.34 2.16 1xiwA1 GLU 99 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 1xiwA1 ASN 100 H -0.01 0.07 0.18 -0.55 8.53 8.23 1xiwA1 ASN 100 HA -0.01 -0.04 0.34 -0.75 4.76 4.30 1xiwA1 ASN 100 HB2 -0.00 0.16 -0.18 -0.04 2.88 2.81 1xiwA1 ASN 100 HB3 -0.01 0.02 0.15 -0.04 2.79 2.91 1xiwA1 ASN 100 HD21 -0.00 0.00 -0.04 -0.04 7.03 6.95 1xiwA1 ASN 100 HD22 -0.00 0.04 -0.15 -0.04 7.74 7.59 1xiwA1 CYS 101 H -0.01 0.10 -0.09 -0.55 8.50 7.95 1xiwA1 CYS 101 HA -0.01 0.07 0.28 -0.75 4.58 4.17 1xiwA1 CYS 101 HB2 -0.01 0.22 0.07 -0.04 2.97 3.21 1xiwA1 CYS 101 HB3 -0.02 -0.11 0.11 -0.04 2.97 2.91 1xiwA1 MET 102 H -0.01 0.01 -0.15 -0.55 8.47 7.77 1xiwA1 MET 102 HA -0.01 0.01 0.14 -0.75 4.52 3.91 1xiwA1 MET 102 HB2 -0.01 -0.01 0.03 -0.04 2.15 2.13 1xiwA1 MET 102 HB3 -0.01 -0.06 -0.12 -0.04 2.03 1.80 1xiwA1 MET 102 HG2 -0.01 0.22 -0.72 -0.04 2.63 2.09 1xiwA1 MET 102 HG3 -0.00 0.08 0.06 -0.04 2.56 2.66 1xiwA1 MET 102 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.06