============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TRP 17 1.040 16.608 -0.705 5.047 -99.200 -91.000 TRP6 17 1.020 18.148 0.790 4.038 -99.200 -91.000 HIS 19 0.900 10.922 4.786 11.814 -99.200 -91.000 TRP 43 1.040 9.466 12.619 17.293 -99.200 -91.000 TRP6 43 1.020 9.680 12.670 19.662 -99.200 -91.000 PHE 59 1.000 13.325 0.425 1.652 -99.200 -91.000 HIS 70 0.900 5.451 4.947 24.179 -99.200 -91.000 HIS 72 0.900 3.790 8.361 27.508 -99.200 -91.000 HIS 90 0.900 -1.306 -4.900 12.783 -99.200 -91.000 TYR 104 0.840 -2.954 11.396 20.618 -99.200 -91.000 PHE 119 1.000 3.258 -7.851 9.376 -99.200 -91.000 PHE 127 1.000 7.338 -10.827 26.490 -99.200 -91.000 TYR 128 0.840 2.186 -5.468 29.056 -99.200 -91.000 HIS 133 0.900 8.929 5.735 28.649 -99.200 -91.000 TRP 141 1.040 12.550 -12.532 18.902 -99.200 -91.000 TRP6 141 1.020 14.744 -11.916 19.493 -99.200 -91.000 TYR 145 0.840 16.139 -10.616 9.507 -99.200 -91.000 TYR 169 0.840 2.883 2.035 36.008 -99.200 -91.000 TRP 173 1.040 11.815 0.402 32.731 -99.200 -91.000 TRP6 173 1.020 11.815 2.771 32.646 -99.200 -91.000 TYR 184 0.840 12.134 -12.001 22.826 -99.200 -91.000 HIS 194 0.900 13.486 8.661 22.760 -99.200 -91.000 HIS 205 0.900 22.846 2.564 30.248 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i0vA1 THR 7 HA 0.02 -0.06 0.24 -0.75 4.39 3.83 3i0vA1 THR 7 HB -0.12 -0.07 0.05 -0.04 4.32 4.13 3i0vA1 THR 7 HG23 0.25 0.00 -0.15 -0.04 1.22 1.28 3i0vA1 VAL 8 H 0.07 0.20 0.14 -0.55 8.24 8.10 3i0vA1 VAL 8 HA 0.17 0.26 1.04 -0.75 4.13 4.85 3i0vA1 VAL 8 HB 0.05 -0.02 0.14 -0.04 2.12 2.25 3i0vA1 VAL 8 HG13 0.07 -0.02 -0.22 -0.04 0.97 0.76 3i0vA1 VAL 8 HG23 0.03 -0.01 -0.09 -0.04 0.95 0.84 3i0vA1 ILE 9 H 0.21 0.77 0.34 -0.55 8.25 9.02 3i0vA1 ILE 9 HA 0.06 0.14 0.94 -0.75 4.18 4.57 3i0vA1 ILE 9 HB 0.04 -0.04 0.10 -0.04 1.89 1.95 3i0vA1 ILE 9 HG12 0.08 0.06 -0.14 -0.04 1.49 1.45 3i0vA1 ILE 9 HG13 0.26 -0.08 -0.36 -0.04 1.21 0.99 3i0vA1 ILE 9 HG23 -0.04 0.01 -0.11 -0.04 0.93 0.74 3i0vA1 ILE 9 HD13 -0.04 0.01 -0.08 -0.04 0.88 0.72 3i0vA1 LYS 10 H 0.03 0.18 0.22 -0.55 8.42 8.30 3i0vA1 LYS 10 HA 0.04 0.26 1.25 -0.75 4.32 5.11 3i0vA1 ASN 11 H 0.02 0.95 0.38 -0.55 8.53 9.34 3i0vA1 ASN 11 HA -0.00 0.07 0.30 -0.75 4.76 4.38 3i0vA1 ASN 11 HB2 0.02 -0.04 0.31 -0.04 2.88 3.13 3i0vA1 ASN 11 HB3 0.01 0.03 0.08 -0.04 2.79 2.87 3i0vA1 ASN 11 HD21 0.02 0.03 0.10 -0.04 7.03 7.15 3i0vA1 ASN 11 HD22 0.02 -0.05 0.17 -0.04 7.74 7.84 3i0vA1 ILE 16 H 0.04 0.17 0.16 -0.55 8.25 8.08 3i0vA1 ILE 16 HA 0.09 0.36 0.61 -0.75 4.18 4.48 3i0vA1 ILE 16 HB 0.03 -0.05 -0.02 -0.04 1.89 1.82 3i0vA1 ILE 16 HG12 0.08 0.10 -0.32 -0.04 1.49 1.31 3i0vA1 ILE 16 HG13 0.05 -0.13 -0.19 -0.04 1.21 0.90 3i0vA1 ILE 16 HG23 0.06 0.02 -0.24 -0.04 0.93 0.73 3i0vA1 ILE 16 HD13 0.02 0.01 -0.19 -0.04 0.88 0.68 3i0vA1 SER 17 H 0.10 0.65 0.43 -0.55 8.46 9.10 3i0vA1 SER 17 HA 0.07 0.28 1.07 -0.75 4.49 5.16 3i0vA1 SER 17 HB2 0.07 -0.06 -0.08 -0.04 3.95 3.84 3i0vA1 SER 17 HB3 0.09 -0.01 0.09 -0.04 3.93 4.06 3i0vA1 ILE 18 H 0.12 0.78 0.38 -0.55 8.25 8.99 3i0vA1 ILE 18 HA 0.23 0.42 1.07 -0.75 4.18 5.13 3i0vA1 ILE 18 HB 0.35 -0.01 -0.05 -0.04 1.89 2.14 3i0vA1 ILE 18 HG12 0.04 0.10 0.11 -0.04 1.49 1.70 3i0vA1 ILE 18 HG13 0.21 -0.03 -0.11 -0.04 1.21 1.23 3i0vA1 ILE 18 HG23 0.09 -0.02 -0.17 -0.04 0.93 0.78 3i0vA1 ILE 18 HD13 -0.42 0.00 -0.12 -0.04 0.88 0.30 3i0vA1 SER 19 H 0.31 0.56 0.32 -0.55 8.46 9.11 3i0vA1 SER 19 HA 0.16 0.00 1.14 -0.75 4.49 5.03 3i0vA1 SER 19 HB2 0.08 0.00 -0.06 -0.04 3.95 3.93 3i0vA1 SER 19 HB3 0.07 0.00 0.16 -0.04 3.93 4.12 3i0vA1 GLN 20 H -0.40 0.92 0.34 -0.55 8.47 8.78 3i0vA1 GLN 20 HA -1.25 0.01 0.70 -0.75 4.36 3.06 3i0vA1 GLN 20 HB2 -2.29 -0.03 0.10 -0.04 2.15 -0.11 3i0vA1 GLN 20 HB3 -0.71 0.10 0.14 -0.04 2.02 1.51 3i0vA1 GLN 20 HG2 -0.65 -0.10 -0.29 -0.04 2.40 1.32 3i0vA1 GLN 20 HG3 -1.63 0.06 -0.03 -0.04 2.39 0.74 3i0vA1 GLN 20 HE21 0.10 -0.03 -0.09 -0.04 6.97 6.90 3i0vA1 GLN 20 HE22 -0.13 0.17 -0.20 -0.04 7.69 7.49 3i0vA1 LEU 21 H -0.41 0.48 0.49 -0.55 8.37 8.39 3i0vA1 LEU 21 HA -0.20 0.13 0.79 -0.75 4.35 4.32 3i0vA1 LEU 21 HB2 -0.22 -0.01 0.06 -0.04 1.64 1.43 3i0vA1 LEU 21 HB3 -0.18 -0.03 -0.02 -0.04 1.64 1.37 3i0vA1 LEU 21 HG -0.11 -0.01 -0.06 -0.04 1.64 1.42 3i0vA1 LEU 21 HD13 -0.09 -0.02 -0.12 -0.04 0.93 0.67 3i0vA1 LEU 21 HD23 -0.09 0.02 -0.03 -0.04 0.89 0.75 3i0vA1 ASN 22 H -0.37 0.38 0.30 -0.55 8.53 8.29 3i0vA1 ASN 22 HA -0.20 0.22 0.40 -0.75 4.76 4.42 3i0vA1 ASN 22 HB2 -0.14 -0.12 0.21 -0.04 2.88 2.80 3i0vA1 ASN 22 HB3 -0.18 0.20 -0.00 -0.04 2.79 2.76 3i0vA1 ASN 22 HD21 -1.28 -0.04 -0.08 -0.04 7.03 5.60 3i0vA1 ASN 22 HD22 -0.38 0.13 -0.12 -0.04 7.74 7.33 3i0vA1 LYS 23 H -0.09 0.18 0.15 -0.55 8.42 8.11 3i0vA1 LYS 23 HA -0.02 0.10 0.19 -0.75 4.32 3.84 3i0vA1 ASN 24 H -0.15 -0.07 -0.31 -0.55 8.53 7.45 3i0vA1 ASN 24 HA 0.07 0.29 1.03 -0.75 4.76 5.39 3i0vA1 ASN 24 HB2 0.01 -0.08 0.03 -0.04 2.88 2.80 3i0vA1 ASN 24 HB3 0.01 0.10 0.23 -0.04 2.79 3.09 3i0vA1 ASN 24 HD21 0.06 -0.04 -0.07 -0.04 7.03 6.94 3i0vA1 ASN 24 HD22 0.04 0.04 0.10 -0.04 7.74 7.88 3i0vA1 VAL 25 H -0.21 0.28 -0.01 -0.55 8.24 7.74 3i0vA1 VAL 25 HA -0.01 0.31 1.21 -0.75 4.13 4.89 3i0vA1 VAL 25 HB -0.38 -0.10 0.08 -0.04 2.12 1.68 3i0vA1 VAL 25 HG13 -0.13 0.00 -0.16 -0.04 0.97 0.65 3i0vA1 VAL 25 HG23 -0.49 -0.01 -0.16 -0.04 0.95 0.25 3i0vA1 TRP 26 H 0.23 0.65 0.40 -0.55 7.97 8.71 3i0vA1 TRP 26 HA -0.03 0.16 1.14 -0.75 4.62 5.14 3i0vA1 TRP 26 HB2 0.03 -0.04 0.04 -0.04 3.23 3.21 3i0vA1 TRP 26 HB3 0.07 0.00 -0.10 -0.04 3.23 3.16 3i0vA1 TRP 26 HD1 -0.14 -0.06 -0.47 -0.04 7.22 6.51 3i0vA1 TRP 26 HE1 0.12 0.11 -0.17 -0.04 10.20 10.23 3i0vA1 TRP 26 HE3 0.09 -0.14 -0.55 -0.04 7.59 6.95 3i0vA1 TRP 26 HZ2 0.17 0.04 -0.09 -0.04 7.44 7.52 3i0vA1 TRP 26 HZ3 0.04 0.02 -0.25 -0.04 7.13 6.90 3i0vA1 TRP 26 HH2 0.03 -0.00 -0.11 -0.04 7.19 7.07 3i0vA1 VAL 27 H 0.13 0.67 0.39 -0.55 8.24 8.89 3i0vA1 VAL 27 HA 0.04 0.24 1.18 -0.75 4.13 4.84 3i0vA1 VAL 27 HB 0.05 -0.07 0.21 -0.04 2.12 2.27 3i0vA1 VAL 27 HG13 -0.01 0.03 -0.11 -0.04 0.97 0.83 3i0vA1 VAL 27 HG23 -0.02 -0.01 0.00 -0.04 0.95 0.88 3i0vA1 HIS 28 H -0.02 0.43 0.18 -0.55 8.41 8.45 3i0vA1 HIS 28 HA 0.10 0.32 1.15 -0.75 4.63 5.44 3i0vA1 HIS 28 HB2 0.05 -0.00 0.00 -0.04 3.26 3.27 3i0vA1 HIS 28 HB3 0.06 -0.05 -0.08 -0.04 3.20 3.08 3i0vA1 HIS 28 HD2 0.01 -0.05 -0.59 -0.04 6.97 6.29 3i0vA1 HIS 28 HE1 -0.04 0.20 -0.27 -0.04 7.75 7.60 3i0vA1 THR 29 H 0.17 0.68 0.39 -0.55 8.28 8.97 3i0vA1 THR 29 HA 0.10 0.47 1.08 -0.75 4.39 5.27 3i0vA1 THR 29 HB 0.10 -0.09 0.10 -0.04 4.32 4.39 3i0vA1 THR 29 HG23 0.11 -0.01 -0.15 -0.04 1.22 1.13 3i0vA1 GLU 30 H 0.22 0.56 0.36 -0.55 8.60 9.19 3i0vA1 GLU 30 HA 0.17 0.33 1.15 -0.75 4.29 5.18 3i0vA1 GLU 30 HB2 0.38 -0.05 0.10 -0.04 2.09 2.48 3i0vA1 GLU 30 HB3 0.28 0.03 0.06 -0.04 1.99 2.32 3i0vA1 GLU 30 HG2 0.16 -0.08 -0.13 -0.04 2.34 2.25 3i0vA1 GLU 30 HG3 0.16 0.05 -0.23 -0.04 2.34 2.28 3i0vA1 LEU 31 H 0.11 0.45 0.21 -0.55 8.37 8.59 3i0vA1 LEU 31 HA 0.10 0.21 0.60 -0.75 4.35 4.50 3i0vA1 VAL 39 HA -0.13 -0.09 0.28 -0.75 4.13 3.44 3i0vA1 PRO 40 HA 0.26 0.24 0.90 -0.51 4.44 5.33 3i0vA1 PRO 40 HB2 0.14 0.02 -0.05 -0.04 2.28 2.34 3i0vA1 PRO 40 HB3 0.11 -0.01 0.03 -0.04 2.02 2.10 3i0vA1 PRO 40 HG2 0.13 -0.09 0.11 -0.04 2.03 2.13 3i0vA1 PRO 40 HG3 0.08 0.01 0.05 -0.04 2.03 2.12 3i0vA1 PRO 40 HD2 0.04 0.14 0.22 -0.04 3.68 4.05 3i0vA1 PRO 40 HD3 0.04 0.06 0.14 -0.04 3.65 3.85 3i0vA1 SER 41 H 0.38 0.50 0.38 -0.55 8.46 9.17 3i0vA1 SER 41 HA 0.34 0.23 0.98 -0.75 4.49 5.28 3i0vA1 SER 41 HB2 -0.10 0.04 0.14 -0.04 3.95 4.00 3i0vA1 SER 41 HB3 0.15 -0.01 -0.12 -0.04 3.93 3.91 3i0vA1 ASN 42 H -0.05 0.72 0.39 -0.55 8.53 9.04 3i0vA1 ASN 42 HA -0.10 0.34 1.25 -0.75 4.76 5.49 3i0vA1 ASN 42 HB2 -0.09 0.11 -0.02 -0.04 2.88 2.84 3i0vA1 ASN 42 HB3 -0.10 -0.01 0.03 -0.04 2.79 2.66 3i0vA1 ASN 42 HD21 0.03 0.33 -0.20 -0.04 7.03 7.14 3i0vA1 ASN 42 HD22 -0.01 0.46 -0.32 -0.04 7.74 7.82 3i0vA1 GLY 43 H -0.64 0.65 0.44 -0.55 8.43 8.33 3i0vA1 GLY 43 HA2 -0.24 -0.03 0.38 -0.51 4.01 3.61 3i0vA1 GLY 43 HA3 -0.50 0.27 0.69 -0.51 4.01 3.96 3i0vA1 LEU 44 H -0.05 0.42 0.47 -0.55 8.37 8.66 3i0vA1 LEU 44 HA 0.02 0.28 1.31 -0.75 4.35 5.21 3i0vA1 LEU 44 HB2 -0.00 -0.14 0.09 -0.04 1.64 1.55 3i0vA1 LEU 44 HB3 0.01 0.07 0.07 -0.04 1.64 1.75 3i0vA1 LEU 44 HG -0.04 -0.07 -0.09 -0.04 1.64 1.40 3i0vA1 LEU 44 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.72 3i0vA1 LEU 44 HD23 -0.03 0.04 -0.11 -0.04 0.89 0.74 3i0vA1 VAL 45 H 0.14 0.72 0.37 -0.55 8.24 8.92 3i0vA1 VAL 45 HA 0.00 0.20 0.83 -0.75 4.13 4.41 3i0vA1 VAL 45 HB 0.05 -0.06 0.08 -0.04 2.12 2.14 3i0vA1 VAL 45 HG13 -0.21 0.01 -0.22 -0.04 0.97 0.50 3i0vA1 VAL 45 HG23 0.11 0.00 -0.17 -0.04 0.95 0.85 3i0vA1 LEU 46 H -0.10 0.77 0.28 -0.55 8.37 8.78 3i0vA1 LEU 46 HA -0.05 0.24 0.95 -0.75 4.35 4.73 3i0vA1 LEU 46 HB2 -0.12 -0.10 0.19 -0.04 1.64 1.58 3i0vA1 LEU 46 HB3 -0.04 0.02 -0.01 -0.04 1.64 1.57 3i0vA1 LEU 46 HG -0.06 0.03 -0.17 -0.04 1.64 1.40 3i0vA1 LEU 46 HD13 -0.03 -0.01 -0.18 -0.04 0.93 0.67 3i0vA1 LEU 46 HD23 -0.03 0.01 -0.19 -0.04 0.89 0.64 3i0vA1 ASN 47 H -0.10 0.78 0.30 -0.55 8.53 8.97 3i0vA1 ASN 47 HA -0.26 0.06 0.72 -0.75 4.76 4.52 3i0vA1 ASN 47 HB2 -0.55 -0.02 0.05 -0.04 2.88 2.32 3i0vA1 ASN 47 HB3 -0.09 -0.03 0.29 -0.04 2.79 2.92 3i0vA1 ASN 47 HD21 0.13 0.06 -0.02 -0.04 7.03 7.17 3i0vA1 ASN 47 HD22 0.06 0.04 0.03 -0.04 7.74 7.82 3i0vA1 THR 48 H -0.07 0.49 0.22 -0.55 8.28 8.37 3i0vA1 THR 48 HA 0.01 0.22 1.10 -0.75 4.39 4.97 3i0vA1 THR 48 HB 0.07 -0.02 0.19 -0.04 4.32 4.51 3i0vA1 THR 48 HG23 0.00 0.05 -0.15 -0.04 1.22 1.08 3i0vA1 SER 49 H 0.04 0.04 0.25 -0.55 8.46 8.23 3i0vA1 SER 49 HA 0.02 0.22 0.36 -0.75 4.49 4.34 3i0vA1 SER 49 HB2 0.02 0.10 0.16 -0.04 3.95 4.19 3i0vA1 SER 49 HB3 0.03 0.02 0.18 -0.04 3.93 4.11 3i0vA1 LYS 50 H 0.04 -0.00 -0.37 -0.55 8.42 7.54 3i0vA1 LYS 50 HA 0.03 0.00 0.95 -0.75 4.32 4.55 3i0vA1 LYS 50 HB2 0.05 0.07 0.14 -0.04 1.87 2.09 3i0vA1 LYS 50 HB3 0.05 0.00 -0.01 -0.04 1.79 1.80 3i0vA1 LYS 50 HG2 0.14 -0.22 -0.09 -0.04 1.46 1.25 3i0vA1 LYS 50 HG3 0.10 0.10 -0.35 -0.04 1.46 1.27 3i0vA1 LYS 50 HD2 0.09 0.06 -0.00 -0.04 1.69 1.79 3i0vA1 LYS 50 HD3 0.08 0.02 0.03 -0.04 1.68 1.77 3i0vA1 LYS 50 HE2 0.15 0.03 0.03 -0.04 2.99 3.16 3i0vA1 LYS 50 HE3 0.36 -0.07 -0.06 -0.04 2.99 3.18 3i0vA1 GLY 51 H 0.01 0.36 -0.22 -0.55 8.43 8.03 3i0vA1 GLY 51 HA2 -0.01 0.04 0.30 -0.51 4.01 3.83 3i0vA1 GLY 51 HA3 -0.01 0.21 0.74 -0.51 4.01 4.44 3i0vA1 LEU 52 H -0.05 0.70 0.19 -0.55 8.37 8.67 3i0vA1 LEU 52 HA -0.13 0.32 1.13 -0.75 4.35 4.91 3i0vA1 LEU 52 HB2 -0.07 -0.10 -0.12 -0.04 1.64 1.31 3i0vA1 LEU 52 HB3 -0.13 -0.01 -0.09 -0.04 1.64 1.36 3i0vA1 LEU 52 HG -0.04 -0.02 -0.29 -0.04 1.64 1.24 3i0vA1 LEU 52 HD13 0.05 0.01 -0.31 -0.04 0.93 0.64 3i0vA1 LEU 52 HD23 -0.30 0.00 -0.11 -0.04 0.89 0.43 3i0vA1 VAL 53 H -0.16 0.56 0.34 -0.55 8.24 8.43 3i0vA1 VAL 53 HA -0.21 0.24 0.93 -0.75 4.13 4.34 3i0vA1 VAL 53 HB -0.33 -0.03 0.03 -0.04 2.12 1.75 3i0vA1 VAL 53 HG13 -0.54 -0.01 -0.29 -0.04 0.97 0.09 3i0vA1 VAL 53 HG23 -0.75 0.00 -0.27 -0.04 0.95 -0.11 3i0vA1 LEU 54 H -0.09 0.57 0.36 -0.55 8.37 8.66 3i0vA1 LEU 54 HA -0.01 0.33 1.17 -0.75 4.35 5.08 3i0vA1 LEU 54 HB2 -0.03 -0.17 0.00 -0.04 1.64 1.40 3i0vA1 LEU 54 HB3 0.03 0.37 -0.06 -0.04 1.64 1.93 3i0vA1 LEU 54 HG -0.08 -0.05 -0.13 -0.04 1.64 1.34 3i0vA1 LEU 54 HD13 -0.12 -0.01 -0.11 -0.04 0.93 0.65 3i0vA1 LEU 54 HD23 -0.10 0.02 -0.11 -0.04 0.89 0.66 3i0vA1 VAL 55 H 0.04 0.60 0.29 -0.55 8.24 8.61 3i0vA1 VAL 55 HA 0.00 0.03 0.99 -0.75 4.13 4.40 3i0vA1 VAL 55 HB -0.01 -0.11 0.27 -0.04 2.12 2.23 3i0vA1 VAL 55 HG13 -0.01 0.00 -0.02 -0.04 0.97 0.89 3i0vA1 VAL 55 HG23 -0.00 0.01 -0.11 -0.04 0.95 0.80 3i0vA1 ASP 56 H -0.00 0.62 0.21 -0.55 8.40 8.68 3i0vA1 ASP 56 HA -0.03 -0.11 0.41 -0.75 4.63 4.15 3i0vA1 ASP 56 HB2 -0.07 0.20 0.31 -0.04 2.71 3.10 3i0vA1 ASP 56 HB3 -0.08 0.15 0.12 -0.04 2.70 2.85 3i0vA1 SER 57 H -0.02 0.06 0.01 -0.55 8.46 7.96 3i0vA1 SER 57 HA -0.05 0.20 0.63 -0.75 4.49 4.52 3i0vA1 SER 57 HB2 -0.03 -0.14 0.14 -0.04 3.95 3.88 3i0vA1 SER 57 HB3 -0.04 0.04 -0.01 -0.04 3.93 3.89 3i0vA1 SER 58 H -0.00 0.03 0.02 -0.55 8.46 7.96 3i0vA1 SER 58 HA -0.06 0.39 0.95 -0.75 4.49 5.01 3i0vA1 SER 58 HB2 0.05 0.09 -0.33 -0.04 3.95 3.72 3i0vA1 SER 58 HB3 0.10 -0.15 -0.24 -0.04 3.93 3.60 3i0vA1 TRP 59 H 0.29 0.14 0.08 -0.55 7.97 7.94 3i0vA1 TRP 59 HA 0.05 0.24 0.25 -0.75 4.62 4.40 3i0vA1 TRP 59 HB2 0.04 -0.09 0.06 -0.04 3.23 3.19 3i0vA1 TRP 59 HB3 0.04 0.00 -0.02 -0.04 3.23 3.22 3i0vA1 TRP 59 HD1 0.05 -0.09 -0.00 -0.04 7.22 7.14 3i0vA1 TRP 59 HE1 0.06 0.25 -0.04 -0.04 10.20 10.44 3i0vA1 TRP 59 HE3 0.06 -0.08 0.01 -0.04 7.59 7.54 3i0vA1 TRP 59 HZ2 0.01 0.16 -0.54 -0.04 7.44 7.03 3i0vA1 TRP 59 HZ3 0.07 -0.09 -0.01 -0.04 7.13 7.05 3i0vA1 TRP 59 HH2 -0.02 0.03 -0.07 -0.04 7.19 7.09 3i0vA1 ASP 60 H 0.20 0.09 -0.20 -0.55 8.40 7.94 3i0vA1 ASP 60 HA 0.14 0.30 0.54 -0.75 4.63 4.85 3i0vA1 ASP 60 HB2 0.11 -0.04 0.16 -0.04 2.71 2.90 3i0vA1 ASP 60 HB3 0.17 0.20 -0.17 -0.04 2.70 2.86 3i0vA1 ASP 61 H 0.09 0.29 0.15 -0.55 8.40 8.37 3i0vA1 ASP 61 HA 0.05 0.05 0.55 -0.75 4.63 4.53 3i0vA1 ASP 61 HB2 0.05 0.03 0.13 -0.04 2.71 2.89 3i0vA1 ASP 61 HB3 0.04 0.07 -0.01 -0.04 2.70 2.75 3i0vA1 LYS 62 H 0.06 0.12 -0.09 -0.55 8.42 7.95 3i0vA1 LYS 62 HA 0.03 0.14 0.47 -0.75 4.32 4.21 3i0vA1 LEU 63 H 0.09 0.07 -0.21 -0.55 8.37 7.77 3i0vA1 LEU 63 HA 0.06 0.12 0.27 -0.75 4.35 4.05 3i0vA1 LEU 63 HB2 0.18 -0.14 0.02 -0.04 1.64 1.65 3i0vA1 LEU 63 HB3 0.15 0.06 -0.06 -0.04 1.64 1.75 3i0vA1 LEU 63 HG 0.08 -0.08 -0.01 -0.04 1.64 1.59 3i0vA1 LEU 63 HD13 0.20 0.03 -0.00 -0.04 0.93 1.11 3i0vA1 LEU 63 HD23 0.08 0.03 -0.00 -0.04 0.89 0.96 3i0vA1 THR 64 H 0.06 0.36 -0.29 -0.55 8.28 7.86 3i0vA1 THR 64 HA -0.01 0.03 0.49 -0.75 4.39 4.14 3i0vA1 THR 64 HB 0.03 0.07 0.16 -0.04 4.32 4.54 3i0vA1 THR 64 HG23 -0.01 0.03 -0.10 -0.04 1.22 1.09 3i0vA1 LYS 65 H 0.02 0.61 -0.11 -0.55 8.42 8.39 3i0vA1 LYS 65 HA -0.01 0.04 0.41 -0.75 4.32 4.01 3i0vA1 LYS 65 HB2 0.01 0.12 0.18 -0.04 1.87 2.14 3i0vA1 LYS 65 HB3 0.00 -0.01 0.01 -0.04 1.79 1.76 3i0vA1 LYS 65 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 3i0vA1 LYS 65 HG3 0.01 0.13 0.11 -0.04 1.46 1.67 3i0vA1 LYS 65 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 3i0vA1 LYS 65 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 3i0vA1 LYS 65 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 3i0vA1 LYS 65 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 3i0vA1 GLU 66 H 0.01 0.41 -0.14 -0.55 8.60 8.33 3i0vA1 GLU 66 HA -0.01 0.05 0.41 -0.75 4.29 3.98 3i0vA1 GLU 66 HB2 0.02 0.02 0.09 -0.04 2.09 2.17 3i0vA1 GLU 66 HB3 0.00 -0.02 -0.04 -0.04 1.99 1.90 3i0vA1 GLU 66 HG2 0.00 0.00 0.02 -0.04 2.34 2.33 3i0vA1 GLU 66 HG3 0.01 0.16 0.05 -0.04 2.34 2.52 3i0vA1 LEU 67 H -0.01 0.57 -0.23 -0.55 8.37 8.16 3i0vA1 LEU 67 HA -0.05 0.01 0.40 -0.75 4.35 3.95 3i0vA1 LEU 67 HB2 -0.06 0.01 0.01 -0.04 1.64 1.56 3i0vA1 LEU 67 HB3 -0.09 0.06 0.13 -0.04 1.64 1.71 3i0vA1 LEU 67 HG -0.21 -0.00 -0.31 -0.04 1.64 1.08 3i0vA1 LEU 67 HD13 -0.20 -0.01 -0.10 -0.04 0.93 0.57 3i0vA1 LEU 67 HD23 -0.57 -0.00 -0.16 -0.04 0.89 0.11 3i0vA1 ILE 68 H -0.05 0.57 -0.18 -0.55 8.25 8.05 3i0vA1 ILE 68 HA -0.05 -0.02 0.13 -0.75 4.18 3.49 3i0vA1 ILE 68 HB -0.03 0.12 0.16 -0.04 1.89 2.10 3i0vA1 ILE 68 HG12 -0.05 -0.06 -0.05 -0.04 1.49 1.29 3i0vA1 ILE 68 HG13 -0.05 0.06 0.03 -0.04 1.21 1.20 3i0vA1 ILE 68 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.76 3i0vA1 ILE 68 HD13 -0.02 -0.02 -0.14 -0.04 0.88 0.66 3i0vA1 GLU 69 H -0.03 0.63 -0.09 -0.55 8.60 8.56 3i0vA1 GLU 69 HA -0.03 0.01 0.65 -0.75 4.29 4.17 3i0vA1 GLU 69 HB2 -0.02 0.05 0.20 -0.04 2.09 2.28 3i0vA1 GLU 69 HB3 -0.02 -0.03 0.07 -0.04 1.99 1.97 3i0vA1 GLU 69 HG2 -0.02 -0.02 0.06 -0.04 2.34 2.32 3i0vA1 GLU 69 HG3 -0.02 0.02 0.13 -0.04 2.34 2.43 3i0vA1 MET 70 H -0.04 0.56 -0.17 -0.55 8.47 8.27 3i0vA1 MET 70 HA -0.07 0.01 0.40 -0.75 4.52 4.11 3i0vA1 MET 70 HB2 -0.04 -0.01 0.10 -0.04 2.15 2.16 3i0vA1 MET 70 HB3 -0.05 0.10 0.16 -0.04 2.03 2.19 3i0vA1 MET 70 HG2 -0.12 -0.01 -0.30 -0.04 2.63 2.16 3i0vA1 MET 70 HG3 -0.08 -0.02 -0.04 -0.04 2.56 2.38 3i0vA1 MET 70 HE3 -0.01 -0.01 -0.07 -0.04 2.10 1.97 3i0vA1 VAL 71 H -0.05 0.55 -0.09 -0.55 8.24 8.10 3i0vA1 VAL 71 HA -0.07 0.01 0.42 -0.75 4.13 3.74 3i0vA1 VAL 71 HB 0.16 -0.05 -0.03 -0.04 2.12 2.16 3i0vA1 VAL 71 HG13 -0.00 0.01 -0.07 -0.04 0.97 0.86 3i0vA1 VAL 71 HG23 -0.03 0.06 -0.09 -0.04 0.95 0.85 3i0vA1 GLU 72 H -0.02 0.68 0.90 -0.55 8.60 9.61 3i0vA1 GLU 72 HA 0.02 0.20 0.46 -0.75 4.29 4.22 3i0vA1 GLU 72 HB2 -0.02 0.06 0.10 -0.04 2.09 2.19 3i0vA1 GLU 72 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.94 3i0vA1 GLU 72 HG2 -0.01 0.06 0.24 -0.04 2.34 2.59 3i0vA1 GLU 72 HG3 -0.02 0.10 0.23 -0.04 2.34 2.61 3i0vA1 LYS 73 H -0.06 0.40 -0.44 -0.55 8.42 7.77 3i0vA1 LYS 73 HA -0.05 0.03 0.24 -0.75 4.32 3.79 3i0vA1 LYS 73 HB2 -0.05 -0.01 0.03 -0.04 1.87 1.80 3i0vA1 LYS 73 HB3 -0.08 0.09 0.10 -0.04 1.79 1.86 3i0vA1 LYS 73 HG2 -0.08 0.03 -0.19 -0.04 1.46 1.18 3i0vA1 LYS 73 HG3 -0.05 -0.04 0.01 -0.04 1.46 1.34 3i0vA1 LYS 73 HD2 -0.04 -0.03 -0.03 -0.04 1.69 1.55 3i0vA1 LYS 73 HD3 -0.06 0.00 -0.04 -0.04 1.68 1.55 3i0vA1 LYS 73 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.85 3i0vA1 LYS 73 HE3 -0.05 0.01 -0.04 -0.04 2.99 2.87 3i0vA1 LYS 74 H -0.19 0.46 -0.09 -0.55 8.42 8.04 3i0vA1 LYS 74 HA -0.26 0.04 0.44 -0.75 4.32 3.78 3i0vA1 LYS 74 HB2 -0.40 0.04 0.11 -0.04 1.87 1.58 3i0vA1 LYS 74 HB3 -0.86 -0.03 0.13 -0.04 1.79 1.00 3i0vA1 LYS 74 HG2 -0.84 0.04 -0.21 -0.04 1.46 0.40 3i0vA1 LYS 74 HG3 -0.43 -0.03 0.00 -0.04 1.46 0.95 3i0vA1 LYS 74 HD2 -0.65 -0.04 -0.08 -0.04 1.69 0.89 3i0vA1 LYS 74 HD3 -1.77 -0.02 -0.10 -0.04 1.68 -0.26 3i0vA1 LYS 74 HE2 -0.91 -0.04 -0.11 -0.04 2.99 1.89 3i0vA1 LYS 74 HE3 -0.78 0.03 -0.11 -0.04 2.99 2.09 3i0vA1 PHE 75 H -0.18 0.61 -0.04 -0.55 8.34 8.17 3i0vA1 PHE 75 HA -0.09 0.11 0.47 -0.75 4.62 4.35 3i0vA1 PHE 75 HB2 -0.12 0.07 0.01 -0.04 3.15 3.07 3i0vA1 PHE 75 HB3 -0.08 -0.05 0.02 -0.04 3.06 2.91 3i0vA1 PHE 75 HD2 -0.16 0.07 -0.01 -0.04 7.28 7.13 3i0vA1 PHE 75 HE2 -0.39 -0.02 -0.09 -0.04 7.38 6.84 3i0vA1 PHE 75 HZ -2.59 -0.04 -0.14 -0.04 7.32 4.50 3i0vA1 GLN 76 H -0.01 0.38 -0.33 -0.55 8.47 7.97 3i0vA1 GLN 76 HA -0.00 0.08 0.32 -0.75 4.36 4.00 3i0vA1 GLN 76 HB2 0.02 0.11 -0.32 -0.04 2.15 1.93 3i0vA1 GLN 76 HB3 0.01 -0.10 0.20 -0.04 2.02 2.09 3i0vA1 GLN 76 HG2 -0.03 0.22 -0.12 -0.04 2.40 2.42 3i0vA1 GLN 76 HG3 -0.01 -0.09 -0.03 -0.04 2.39 2.22 3i0vA1 GLN 76 HE21 -0.02 -0.15 0.02 -0.04 6.97 6.78 3i0vA1 GLN 76 HE22 -0.04 0.48 0.15 -0.04 7.69 8.24 3i0vA1 LYS 77 H 0.05 0.28 -0.03 -0.55 8.42 8.16 3i0vA1 LYS 77 HA 0.02 0.09 0.39 -0.75 4.32 4.06 3i0vA1 LYS 77 HB2 0.01 -0.12 0.09 -0.04 1.87 1.81 3i0vA1 LYS 77 HB3 0.02 0.19 -0.01 -0.04 1.79 1.95 3i0vA1 LYS 77 HG2 0.06 0.02 -0.35 -0.04 1.46 1.16 3i0vA1 LYS 77 HG3 -0.00 -0.12 -0.29 -0.04 1.46 1.00 3i0vA1 LYS 77 HD2 -0.05 -0.09 -0.17 -0.04 1.69 1.35 3i0vA1 LYS 77 HD3 -0.01 -0.13 -0.14 -0.04 1.68 1.36 3i0vA1 LYS 77 HE2 0.02 -0.02 -0.08 -0.04 2.99 2.87 3i0vA1 LYS 77 HE3 0.05 0.22 -0.16 -0.04 2.99 3.05 3i0vA1 ARG 78 H 0.00 0.15 0.11 -0.55 8.46 8.18 3i0vA1 ARG 78 HA -0.01 0.13 0.67 -0.75 4.34 4.38 3i0vA1 ARG 78 HB2 -0.00 -0.00 -0.08 -0.04 1.90 1.78 3i0vA1 ARG 78 HB3 -0.01 0.10 0.01 -0.04 1.80 1.87 3i0vA1 ARG 78 HG2 0.00 -0.02 0.03 -0.04 1.67 1.64 3i0vA1 ARG 78 HG3 0.00 0.06 -0.01 -0.04 1.67 1.68 3i0vA1 ARG 78 HD2 0.00 -0.07 -0.31 -0.04 3.22 2.80 3i0vA1 ARG 78 HD3 0.00 0.03 -0.08 -0.04 3.22 3.13 3i0vA1 VAL 79 H -0.02 0.16 0.15 -0.55 8.24 7.98 3i0vA1 VAL 79 HA -0.05 0.14 0.73 -0.75 4.13 4.19 3i0vA1 VAL 79 HB -0.03 0.00 0.12 -0.04 2.12 2.17 3i0vA1 VAL 79 HG13 -0.05 -0.00 -0.21 -0.04 0.97 0.66 3i0vA1 VAL 79 HG23 -0.05 -0.00 -0.06 -0.04 0.95 0.80 3i0vA1 THR 80 H -0.05 0.58 0.34 -0.55 8.28 8.60 3i0vA1 THR 80 HA -0.00 0.26 0.92 -0.75 4.39 4.81 3i0vA1 THR 80 HB 0.04 -0.02 0.05 -0.04 4.32 4.35 3i0vA1 THR 80 HG23 0.01 0.07 -0.04 -0.04 1.22 1.22 3i0vA1 ASP 81 H -0.07 0.28 0.26 -0.55 8.40 8.32 3i0vA1 ASP 81 HA 0.03 0.25 0.92 -0.75 4.63 5.07 3i0vA1 ASP 81 HB2 -0.30 -0.07 -0.05 -0.04 2.71 2.24 3i0vA1 ASP 81 HB3 0.19 -0.00 -0.08 -0.04 2.70 2.76 3i0vA1 VAL 82 H 0.04 0.82 0.36 -0.55 8.24 8.91 3i0vA1 VAL 82 HA -0.02 0.29 0.81 -0.75 4.13 4.46 3i0vA1 VAL 82 HB -0.01 -0.02 0.02 -0.04 2.12 2.07 3i0vA1 VAL 82 HG13 -0.00 -0.02 -0.33 -0.04 0.97 0.58 3i0vA1 VAL 82 HG23 -0.03 -0.01 -0.27 -0.04 0.95 0.60 3i0vA1 ILE 83 H 0.02 0.70 0.32 -0.55 8.25 8.74 3i0vA1 ILE 83 HA 0.13 0.17 0.95 -0.75 4.18 4.68 3i0vA1 ILE 83 HB 0.03 -0.03 0.14 -0.04 1.89 1.99 3i0vA1 ILE 83 HG12 0.08 -0.01 -0.12 -0.04 1.49 1.40 3i0vA1 ILE 83 HG13 0.04 -0.00 -0.27 -0.04 1.21 0.94 3i0vA1 ILE 83 HG23 0.06 -0.01 -0.25 -0.04 0.93 0.68 3i0vA1 ILE 83 HD13 0.09 0.01 -0.17 -0.04 0.88 0.77 3i0vA1 ILE 84 H 0.05 0.73 0.17 -0.55 8.25 8.64 3i0vA1 ILE 84 HA -0.04 0.05 0.73 -0.75 4.18 4.17 3i0vA1 ILE 84 HB 0.00 0.00 0.12 -0.04 1.89 1.97 3i0vA1 ILE 84 HG12 0.01 0.01 -0.18 -0.04 1.49 1.29 3i0vA1 ILE 84 HG13 -0.01 0.00 -0.12 -0.04 1.21 1.04 3i0vA1 ILE 84 HG23 -0.04 0.02 -0.18 -0.04 0.93 0.70 3i0vA1 ILE 84 HD13 -0.03 0.01 -0.11 -0.04 0.88 0.71 3i0vA1 THR 85 H -0.11 0.18 0.17 -0.55 8.28 7.97 3i0vA1 THR 85 HA -0.02 0.18 0.43 -0.75 4.39 4.22 3i0vA1 THR 85 HB -0.06 0.19 0.13 -0.04 4.32 4.54 3i0vA1 THR 85 HG23 -0.04 0.02 -0.14 -0.04 1.22 1.03 3i0vA1 HIS 86 H -0.12 0.25 -0.01 -0.55 8.41 7.99 3i0vA1 HIS 86 HA -0.07 0.00 0.16 -0.75 4.63 3.97 3i0vA1 HIS 86 HB2 -0.13 0.00 0.10 -0.04 3.26 3.19 3i0vA1 HIS 86 HB3 -0.07 0.00 0.00 -0.04 3.20 3.09 3i0vA1 HIS 86 HD2 -0.03 0.05 -0.57 -0.04 6.97 6.38 3i0vA1 HIS 86 HE1 0.07 0.11 -0.06 -0.04 7.75 7.83 3i0vA1 ALA 87 H -0.01 0.12 0.05 -0.55 8.40 8.02 3i0vA1 ALA 87 HA 0.01 0.23 0.48 -0.75 4.34 4.32 3i0vA1 ALA 87 HB3 -0.01 0.04 -0.03 -0.04 1.41 1.37 3i0vA1 HIS 88 H -0.10 -0.08 -0.12 -0.55 8.41 7.57 3i0vA1 HIS 88 HA -0.05 0.00 0.48 -0.75 4.63 4.31 3i0vA1 HIS 88 HB2 -0.50 -0.07 0.01 -0.04 3.26 2.66 3i0vA1 HIS 88 HB3 0.01 -0.04 -0.08 -0.04 3.20 3.04 3i0vA1 HIS 88 HD2 -0.08 0.05 0.03 -0.04 6.97 6.93 3i0vA1 HIS 88 HE1 -0.25 0.09 0.01 -0.04 7.75 7.55 3i0vA1 ALA 89 H 0.05 0.23 0.17 -0.55 8.40 8.31 3i0vA1 ALA 89 HA -0.21 0.10 0.37 -0.75 4.34 3.85 3i0vA1 ALA 89 HB3 0.15 0.05 0.12 -0.04 1.41 1.69 3i0vA1 ASP 90 H 0.14 -0.00 -0.35 -0.55 8.40 7.65 3i0vA1 ASP 90 HA 0.08 0.16 0.31 -0.75 4.63 4.42 3i0vA1 ASP 90 HB2 -0.79 0.09 -0.02 -0.04 2.71 1.96 3i0vA1 ASP 90 HB3 0.14 0.01 0.03 -0.04 2.70 2.84 3i0vA1 ARG 91 H 0.05 0.29 -0.25 -0.55 8.46 8.00 3i0vA1 ARG 91 HA -0.19 0.27 0.83 -0.75 4.34 4.50 3i0vA1 ARG 91 HB2 -0.09 0.19 0.01 -0.04 1.90 1.96 3i0vA1 ARG 91 HB3 -0.21 -0.14 0.08 -0.04 1.80 1.49 3i0vA1 ARG 91 HG2 -0.44 -0.07 -0.19 -0.04 1.67 0.93 3i0vA1 ARG 91 HG3 -1.04 -0.15 -0.04 -0.04 1.67 0.41 3i0vA1 ARG 91 HD2 -0.29 -0.04 0.04 -0.04 3.22 2.89 3i0vA1 ARG 91 HD3 -0.34 0.22 -0.21 -0.04 3.22 2.85 3i0vA1 ILE 92 H -0.09 0.40 -0.09 -0.55 8.25 7.92 3i0vA1 ILE 92 HA -0.10 0.07 0.53 -0.75 4.18 3.93 3i0vA1 ILE 92 HB -0.16 -0.04 -0.00 -0.04 1.89 1.65 3i0vA1 ILE 92 HG12 -0.19 0.06 0.00 -0.04 1.49 1.32 3i0vA1 ILE 92 HG13 -0.17 -0.10 0.06 -0.04 1.21 0.96 3i0vA1 ILE 92 HG23 -0.88 0.00 -0.27 -0.04 0.93 -0.26 3i0vA1 ILE 92 HD13 -0.04 0.01 -0.01 -0.04 0.88 0.80 3i0vA1 GLY 93 H -0.07 0.35 -0.35 -0.55 8.43 7.81 3i0vA1 GLY 93 HA2 0.03 -0.01 0.14 -0.51 4.01 3.66 3i0vA1 GLY 93 HA3 0.07 0.38 0.26 -0.51 4.01 4.21 3i0vA1 GLY 94 H 0.01 0.27 -0.50 -0.55 8.43 7.66 3i0vA1 GLY 94 HA2 0.05 0.01 0.48 -0.51 4.01 4.05 3i0vA1 GLY 94 HA3 0.02 0.01 0.15 -0.51 4.01 3.68 3i0vA1 ILE 95 H 0.04 0.62 -0.19 -0.55 8.25 8.17 3i0vA1 ILE 95 HA 0.01 0.02 0.21 -0.75 4.18 3.66 3i0vA1 ILE 95 HB 0.01 0.08 0.09 -0.04 1.89 2.02 3i0vA1 ILE 95 HG12 0.04 0.25 -0.36 -0.04 1.49 1.38 3i0vA1 ILE 95 HG13 0.03 -0.06 -0.31 -0.04 1.21 0.83 3i0vA1 ILE 95 HG23 0.13 0.06 0.00 -0.04 0.93 1.08 3i0vA1 ILE 95 HD13 -0.00 -0.01 -0.10 -0.04 0.88 0.72 3i0vA1 LYS 96 H 0.08 0.16 -0.19 -0.55 8.42 7.91 3i0vA1 LYS 96 HA 0.04 0.09 0.42 -0.75 4.32 4.11 3i0vA1 LYS 96 HB2 0.06 0.04 0.08 -0.04 1.87 2.00 3i0vA1 LYS 96 HB3 0.05 -0.06 0.01 -0.04 1.79 1.75 3i0vA1 LYS 96 HG2 0.02 0.01 -0.26 -0.04 1.46 1.20 3i0vA1 LYS 96 HG3 0.02 0.03 0.01 -0.04 1.46 1.48 3i0vA1 LYS 96 HD2 0.02 0.04 0.01 -0.04 1.69 1.72 3i0vA1 LYS 96 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.63 3i0vA1 LYS 96 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 3i0vA1 LYS 96 HE3 0.02 -0.00 -0.05 -0.04 2.99 2.91 3i0vA1 THR 97 H 0.03 0.13 -0.32 -0.55 8.28 7.56 3i0vA1 THR 97 HA 0.01 0.07 0.37 -0.75 4.39 4.10 3i0vA1 THR 97 HB 0.01 0.14 0.08 -0.04 4.32 4.51 3i0vA1 THR 97 HG23 0.00 0.00 -0.16 -0.04 1.22 1.03 3i0vA1 LEU 98 H 0.01 0.34 -0.19 -0.55 8.37 7.98 3i0vA1 LEU 98 HA -0.01 0.02 0.27 -0.75 4.35 3.87 3i0vA1 LEU 98 HB2 -0.01 0.08 0.06 -0.04 1.64 1.73 3i0vA1 LEU 98 HB3 -0.02 0.08 -0.12 -0.04 1.64 1.54 3i0vA1 LEU 98 HG -0.01 0.14 -0.12 -0.04 1.64 1.61 3i0vA1 LEU 98 HD13 -0.02 -0.02 -0.16 -0.04 0.93 0.69 3i0vA1 LEU 98 HD23 -0.02 -0.02 -0.16 -0.04 0.89 0.65 3i0vA1 LYS 99 H 0.00 0.48 -0.16 -0.55 8.42 8.19 3i0vA1 LYS 99 HA -0.01 0.08 0.22 -0.75 4.32 3.85 3i0vA1 LYS 99 HB2 0.01 0.03 0.11 -0.04 1.87 1.98 3i0vA1 LYS 99 HB3 0.00 -0.01 0.01 -0.04 1.79 1.75 3i0vA1 LYS 99 HG2 0.00 -0.01 -0.02 -0.04 1.46 1.39 3i0vA1 LYS 99 HG3 0.01 -0.09 -0.10 -0.04 1.46 1.24 3i0vA1 LYS 99 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.62 3i0vA1 LYS 99 HD3 -0.01 0.06 -0.03 -0.04 1.68 1.65 3i0vA1 LYS 99 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.90 3i0vA1 LYS 99 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 3i0vA1 GLU 100 H 0.01 0.47 -0.16 -0.55 8.60 8.37 3i0vA1 GLU 100 HA 0.00 0.06 0.40 -0.75 4.29 3.99 3i0vA1 GLU 100 HB2 0.00 -0.04 0.11 -0.04 2.09 2.12 3i0vA1 GLU 100 HB3 0.01 -0.02 0.12 -0.04 1.99 2.06 3i0vA1 GLU 100 HG2 0.01 0.15 0.16 -0.04 2.34 2.61 3i0vA1 GLU 100 HG3 0.00 -0.00 -0.18 -0.04 2.34 2.12 3i0vA1 ARG 101 H -0.00 0.35 -0.36 -0.55 8.46 7.90 3i0vA1 ARG 101 HA -0.00 0.13 0.75 -0.75 4.34 4.46 3i0vA1 ARG 101 HB2 -0.01 0.05 0.07 -0.04 1.90 1.97 3i0vA1 ARG 101 HB3 -0.01 -0.04 0.11 -0.04 1.80 1.83 3i0vA1 ARG 101 HG2 -0.00 -0.01 -0.02 -0.04 1.67 1.60 3i0vA1 ARG 101 HG3 -0.00 0.07 -0.00 -0.04 1.67 1.70 3i0vA1 ARG 101 HD2 -0.01 -0.04 -0.07 -0.04 3.22 3.07 3i0vA1 ARG 101 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 3i0vA1 GLY 102 H -0.01 0.35 -0.31 -0.55 8.43 7.92 3i0vA1 GLY 102 HA2 -0.01 0.01 0.22 -0.51 4.01 3.72 3i0vA1 GLY 102 HA3 -0.00 0.04 0.49 -0.51 4.01 4.03 3i0vA1 ILE 103 H -0.01 0.49 -0.08 -0.55 8.25 8.10 3i0vA1 ILE 103 HA -0.01 0.23 0.51 -0.75 4.18 4.15 3i0vA1 ILE 103 HB -0.02 -0.10 0.00 -0.04 1.89 1.74 3i0vA1 ILE 103 HG12 -0.02 0.29 -0.17 -0.04 1.49 1.55 3i0vA1 ILE 103 HG13 -0.01 0.04 -0.25 -0.04 1.21 0.94 3i0vA1 ILE 103 HG23 -0.03 -0.04 -0.53 -0.04 0.93 0.29 3i0vA1 ILE 103 HD13 -0.02 -0.05 -0.12 -0.04 0.88 0.65 3i0vA1 LYS 104 H -0.02 0.57 0.23 -0.55 8.42 8.65 3i0vA1 LYS 104 HA -0.11 0.06 0.47 -0.75 4.32 3.99 3i0vA1 LYS 104 HB2 -0.02 0.01 0.27 -0.04 1.87 2.09 3i0vA1 LYS 104 HB3 -0.36 -0.09 0.02 -0.04 1.79 1.32 3i0vA1 LYS 104 HG2 -0.04 -0.02 0.01 -0.04 1.46 1.37 3i0vA1 LYS 104 HG3 -0.01 0.17 0.07 -0.04 1.46 1.65 3i0vA1 LYS 104 HD2 0.12 0.01 0.04 -0.04 1.69 1.83 3i0vA1 LYS 104 HD3 0.09 -0.08 0.00 -0.04 1.68 1.66 3i0vA1 LYS 104 HE2 0.06 -0.04 0.01 -0.04 2.99 2.97 3i0vA1 LYS 104 HE3 0.03 0.04 0.02 -0.04 2.99 3.03 3i0vA1 ALA 105 H -0.15 0.22 0.13 -0.55 8.40 8.06 3i0vA1 ALA 105 HA -0.06 0.16 0.81 -0.75 4.34 4.50 3i0vA1 ALA 105 HB3 -0.04 0.01 0.05 -0.04 1.41 1.39 3i0vA1 HIS 106 H 0.03 0.81 0.28 -0.55 8.41 8.98 3i0vA1 HIS 106 HA 0.03 0.01 0.74 -0.75 4.63 4.66 3i0vA1 HIS 106 HB2 0.06 -0.01 0.15 -0.04 3.26 3.42 3i0vA1 HIS 106 HB3 0.06 -0.04 0.03 -0.04 3.20 3.20 3i0vA1 HIS 106 HD2 0.07 0.08 -0.13 -0.04 6.97 6.94 3i0vA1 HIS 106 HE1 0.09 0.06 -0.07 -0.04 7.75 7.79 3i0vA1 SER 107 H 0.09 0.12 0.29 -0.55 8.46 8.41 3i0vA1 SER 107 HA 0.05 0.23 0.43 -0.75 4.49 4.44 3i0vA1 SER 107 HB2 0.00 -0.03 0.05 -0.04 3.95 3.93 3i0vA1 SER 107 HB3 0.02 0.11 -0.22 -0.04 3.93 3.79 3i0vA1 THR 108 H -0.01 0.18 0.09 -0.55 8.28 7.99 3i0vA1 THR 108 HA -0.01 0.40 0.69 -0.75 4.39 4.72 3i0vA1 THR 108 HB -0.13 0.02 0.11 -0.04 4.32 4.28 3i0vA1 THR 108 HG23 -0.06 0.07 -0.07 -0.04 1.22 1.12 3i0vA1 ALA 109 H -0.05 0.39 0.14 -0.55 8.40 8.33 3i0vA1 ALA 109 HA -0.02 0.12 0.42 -0.75 4.34 4.11 3i0vA1 ALA 109 HB3 -0.04 0.07 0.10 -0.04 1.41 1.51 3i0vA1 LEU 110 H -0.12 0.14 -0.13 -0.55 8.37 7.72 3i0vA1 LEU 110 HA -0.08 0.11 0.39 -0.75 4.35 4.02 3i0vA1 LEU 110 HB2 -0.17 0.10 0.06 -0.04 1.64 1.58 3i0vA1 LEU 110 HB3 -0.23 -0.01 0.05 -0.04 1.64 1.42 3i0vA1 LEU 110 HG -0.12 -0.10 -0.27 -0.04 1.64 1.11 3i0vA1 LEU 110 HD13 -0.08 0.01 -0.01 -0.04 0.93 0.81 3i0vA1 LEU 110 HD23 -0.22 0.02 -0.12 -0.04 0.89 0.52 3i0vA1 THR 111 H -0.09 0.10 -0.31 -0.55 8.28 7.44 3i0vA1 THR 111 HA -0.04 -0.06 0.31 -0.75 4.39 3.84 3i0vA1 THR 111 HB -0.03 0.09 0.01 -0.04 4.32 4.36 3i0vA1 THR 111 HG23 -0.00 0.00 -0.34 -0.04 1.22 0.84 3i0vA1 ALA 112 H -0.02 0.47 -0.35 -0.55 8.40 7.96 3i0vA1 ALA 112 HA 0.01 0.04 0.40 -0.75 4.34 4.04 3i0vA1 ALA 112 HB3 -0.00 0.04 -0.04 -0.04 1.41 1.36 3i0vA1 GLU 113 H -0.02 0.55 -0.11 -0.55 8.60 8.47 3i0vA1 GLU 113 HA 0.00 0.00 0.38 -0.75 4.29 3.91 3i0vA1 GLU 113 HB2 -0.02 0.07 0.09 -0.04 2.09 2.20 3i0vA1 GLU 113 HB3 -0.02 0.00 0.15 -0.04 1.99 2.07 3i0vA1 GLU 113 HG2 -0.01 -0.02 -0.16 -0.04 2.34 2.11 3i0vA1 GLU 113 HG3 -0.01 0.02 0.00 -0.04 2.34 2.31 3i0vA1 LEU 114 H -0.01 0.65 -0.06 -0.55 8.37 8.40 3i0vA1 LEU 114 HA 0.02 0.07 0.51 -0.75 4.35 4.19 3i0vA1 LEU 114 HB2 -0.01 0.02 0.09 -0.04 1.64 1.69 3i0vA1 LEU 114 HB3 0.01 -0.05 -0.06 -0.04 1.64 1.50 3i0vA1 LEU 114 HG -0.03 0.14 0.04 -0.04 1.64 1.76 3i0vA1 LEU 114 HD13 -0.06 -0.05 -0.09 -0.04 0.93 0.70 3i0vA1 LEU 114 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.85 3i0vA1 ALA 115 H 0.03 0.61 -0.15 -0.55 8.40 8.34 3i0vA1 ALA 115 HA 0.13 -0.00 0.44 -0.75 4.34 4.15 3i0vA1 ALA 115 HB3 0.06 0.04 0.06 -0.04 1.41 1.53 3i0vA1 LYS 116 H 0.05 0.53 -0.14 -0.55 8.42 8.31 3i0vA1 LYS 116 HA 0.06 0.20 0.35 -0.75 4.32 4.17 3i0vA1 LYS 116 HB2 0.03 0.03 0.10 -0.04 1.87 1.99 3i0vA1 LYS 116 HB3 0.02 0.03 0.13 -0.04 1.79 1.94 3i0vA1 LYS 116 HG2 0.02 0.00 -0.15 -0.04 1.46 1.28 3i0vA1 LYS 116 HG3 0.02 0.01 0.01 -0.04 1.46 1.46 3i0vA1 LYS 116 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 3i0vA1 LYS 116 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 3i0vA1 LYS 116 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 3i0vA1 LYS 116 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 3i0vA1 LYS 117 H 0.04 0.55 -0.13 -0.55 8.42 8.32 3i0vA1 LYS 117 HA 0.02 0.01 0.38 -0.75 4.32 3.97 3i0vA1 LYS 117 HB2 0.02 0.03 0.13 -0.04 1.87 2.02 3i0vA1 LYS 117 HB3 0.04 0.07 0.15 -0.04 1.79 2.01 3i0vA1 LYS 117 HG2 0.02 0.02 -0.03 -0.04 1.46 1.43 3i0vA1 LYS 117 HG3 0.02 -0.03 0.03 -0.04 1.46 1.44 3i0vA1 LYS 117 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 3i0vA1 LYS 117 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 3i0vA1 LYS 117 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 3i0vA1 LYS 117 HE3 0.02 -0.06 -0.03 -0.04 2.99 2.88 3i0vA1 ASN 118 H 0.10 0.42 -0.34 -0.55 8.53 8.16 3i0vA1 ASN 118 HA 0.05 0.08 0.57 -0.75 4.76 4.71 3i0vA1 ASN 118 HB2 0.25 0.10 0.12 -0.04 2.88 3.31 3i0vA1 ASN 118 HB3 0.22 -0.10 0.18 -0.04 2.79 3.05 3i0vA1 ASN 118 HD21 0.07 -0.06 -0.02 -0.04 7.03 6.98 3i0vA1 ASN 118 HD22 0.07 0.06 0.03 -0.04 7.74 7.86 3i0vA1 GLY 119 H 0.03 0.48 -0.40 -0.55 8.43 8.00 3i0vA1 GLY 119 HA2 -0.05 0.05 0.25 -0.51 4.01 3.74 3i0vA1 GLY 119 HA3 -0.14 0.02 0.33 -0.51 4.01 3.71 3i0vA1 TYR 120 H 0.13 0.48 -0.08 -0.55 8.29 8.27 3i0vA1 TYR 120 HA 0.02 0.05 0.61 -0.75 4.56 4.48 3i0vA1 TYR 120 HB2 0.02 0.00 -0.05 -0.04 3.06 3.00 3i0vA1 TYR 120 HB3 0.02 0.01 -0.01 -0.04 2.98 2.97 3i0vA1 TYR 120 HD2 0.03 0.00 -0.06 -0.04 7.15 7.09 3i0vA1 TYR 120 HE2 0.05 -0.03 0.01 -0.04 6.85 6.83 3i0vA1 GLU 121 H 0.14 -0.00 0.08 -0.55 8.60 8.27 3i0vA1 GLU 121 HA 0.05 0.14 0.57 -0.75 4.29 4.29 3i0vA1 GLU 121 HB2 0.07 -0.12 -0.05 -0.04 2.09 1.95 3i0vA1 GLU 121 HB3 0.04 0.07 0.01 -0.04 1.99 2.06 3i0vA1 GLU 121 HG2 0.02 0.06 0.01 -0.04 2.34 2.40 3i0vA1 GLU 121 HG3 0.04 0.00 0.00 -0.04 2.34 2.34 3i0vA1 GLU 122 H 0.03 0.14 0.11 -0.55 8.60 8.33 3i0vA1 GLU 122 HA 0.04 0.11 0.44 -0.75 4.29 4.12 3i0vA1 GLU 122 HB2 0.02 -0.06 0.14 -0.04 2.09 2.15 3i0vA1 GLU 122 HB3 0.01 0.22 -0.05 -0.04 1.99 2.13 3i0vA1 GLU 122 HG2 0.02 0.08 0.02 -0.04 2.34 2.42 3i0vA1 GLU 122 HG3 0.03 0.01 -0.02 -0.04 2.34 2.32 3i0vA1 PRO 123 HA -0.02 0.16 0.64 -0.51 4.44 4.72 3i0vA1 PRO 123 HB2 -0.00 -0.11 -0.11 -0.04 2.28 2.02 3i0vA1 PRO 123 HB3 -0.01 0.02 -0.02 -0.04 2.02 1.97 3i0vA1 PRO 123 HG2 0.00 -0.10 -0.15 -0.04 2.03 1.74 3i0vA1 PRO 123 HG3 -0.00 0.02 -0.09 -0.04 2.03 1.91 3i0vA1 PRO 123 HD2 0.02 0.05 0.20 -0.04 3.68 3.90 3i0vA1 PRO 123 HD3 0.02 0.29 0.17 -0.04 3.65 4.09 3i0vA1 LEU 124 H -0.03 0.67 0.29 -0.55 8.37 8.75 3i0vA1 LEU 124 HA -0.01 0.19 0.16 -0.75 4.35 3.93 3i0vA1 LEU 124 HB2 -0.02 -0.18 0.15 -0.04 1.64 1.55 3i0vA1 LEU 124 HB3 0.00 0.02 0.01 -0.04 1.64 1.64 3i0vA1 LEU 124 HG -0.10 0.03 0.05 -0.04 1.64 1.58 3i0vA1 LEU 124 HD13 -0.25 -0.02 -0.14 -0.04 0.93 0.48 3i0vA1 LEU 124 HD23 -0.03 0.03 -0.02 -0.04 0.89 0.83 3i0vA1 GLY 125 H 0.01 -0.03 -0.24 -0.55 8.43 7.63 3i0vA1 GLY 125 HA2 0.00 -0.01 -0.41 -0.51 4.01 3.09 3i0vA1 GLY 125 HA3 0.00 0.10 0.29 -0.51 4.01 3.90 3i0vA1 ASP 126 H 0.06 -0.12 -0.08 -0.55 8.40 7.70 3i0vA1 ASP 126 HA 0.03 0.22 0.45 -0.75 4.63 4.58 3i0vA1 ASP 126 HB2 0.08 0.03 0.03 -0.04 2.71 2.81 3i0vA1 ASP 126 HB3 0.07 0.09 -0.07 -0.04 2.70 2.75 3i0vA1 LEU 127 H 0.05 0.42 -0.05 -0.55 8.37 8.24 3i0vA1 LEU 127 HA 0.04 0.11 0.57 -0.75 4.35 4.32 3i0vA1 LEU 127 HB2 0.04 -0.12 -0.33 -0.04 1.64 1.19 3i0vA1 LEU 127 HB3 0.06 0.10 -0.11 -0.04 1.64 1.64 3i0vA1 LEU 127 HG 0.10 -0.13 -0.15 -0.04 1.64 1.42 3i0vA1 LEU 127 HD13 0.08 -0.03 -0.24 -0.04 0.93 0.71 3i0vA1 LEU 127 HD23 0.04 0.04 -0.17 -0.04 0.89 0.75 3i0vA1 GLN 128 H 0.04 0.10 0.00 -0.55 8.47 8.07 3i0vA1 GLN 128 HA 0.01 0.15 0.68 -0.75 4.36 4.45 3i0vA1 GLN 128 HB2 0.04 0.14 0.08 -0.04 2.15 2.37 3i0vA1 GLN 128 HB3 0.03 -0.09 0.20 -0.04 2.02 2.11 3i0vA1 GLN 128 HG2 0.02 0.06 0.00 -0.04 2.40 2.44 3i0vA1 GLN 128 HG3 0.02 0.03 0.05 -0.04 2.39 2.45 3i0vA1 GLN 128 HE21 0.01 0.03 -0.21 -0.04 6.97 6.75 3i0vA1 GLN 128 HE22 0.02 0.24 -0.47 -0.04 7.69 7.44 3i0vA1 THR 129 H 0.06 0.16 0.13 -0.55 8.28 8.07 3i0vA1 THR 129 HA 0.15 0.05 0.68 -0.75 4.39 4.51 3i0vA1 THR 129 HB 0.11 -0.01 0.14 -0.04 4.32 4.52 3i0vA1 THR 129 HG23 0.20 0.04 -0.01 -0.04 1.22 1.42 3i0vA1 VAL 130 H 0.10 0.13 -0.03 -0.55 8.24 7.90 3i0vA1 VAL 130 HA 0.21 0.42 0.92 -0.75 4.13 4.92 3i0vA1 VAL 130 HB 0.06 -0.06 0.13 -0.04 2.12 2.21 3i0vA1 VAL 130 HG13 0.03 0.00 -0.14 -0.04 0.97 0.83 3i0vA1 VAL 130 HG23 0.08 0.00 -0.09 -0.04 0.95 0.91 3i0vA1 THR 131 H 0.12 0.57 0.21 -0.55 8.28 8.63 3i0vA1 THR 131 HA 0.04 0.17 0.81 -0.75 4.39 4.65 3i0vA1 THR 131 HB 0.06 -0.04 0.05 -0.04 4.32 4.34 3i0vA1 THR 131 HG23 0.00 0.02 -0.16 -0.04 1.22 1.04 3i0vA1 ASN 132 H 0.01 0.24 0.13 -0.55 8.53 8.36 3i0vA1 ASN 132 HA 0.03 0.24 1.12 -0.75 4.76 5.40 3i0vA1 ASN 132 HB2 0.01 -0.02 0.12 -0.04 2.88 2.94 3i0vA1 ASN 132 HB3 -0.00 0.04 -0.02 -0.04 2.79 2.77 3i0vA1 ASN 132 HD21 0.06 0.03 -0.14 -0.04 7.03 6.93 3i0vA1 ASN 132 HD22 0.03 -0.02 -0.16 -0.04 7.74 7.55 3i0vA1 LEU 133 H -0.03 0.79 0.38 -0.55 8.37 8.97 3i0vA1 LEU 133 HA -0.22 0.14 0.83 -0.75 4.35 4.35 3i0vA1 LEU 133 HB2 -0.12 0.00 0.04 -0.04 1.64 1.53 3i0vA1 LEU 133 HB3 -0.75 0.02 -0.06 -0.04 1.64 0.81 3i0vA1 LEU 133 HG -0.06 -0.03 -0.22 -0.04 1.64 1.28 3i0vA1 LEU 133 HD13 -0.10 -0.02 -0.14 -0.04 0.93 0.63 3i0vA1 LEU 133 HD23 -0.17 0.04 -0.14 -0.04 0.89 0.58 3i0vA1 LYS 134 H -0.36 0.24 0.14 -0.55 8.42 7.89 3i0vA1 LYS 134 HA -0.16 0.27 0.78 -0.75 4.32 4.47 3i0vA1 LYS 134 HB2 -0.10 -0.03 -0.10 -0.04 1.87 1.60 3i0vA1 LYS 134 HB3 -0.13 -0.02 0.02 -0.04 1.79 1.62 3i0vA1 LYS 134 HG2 -0.04 0.22 -0.30 -0.04 1.46 1.29 3i0vA1 LYS 134 HG3 -0.04 -0.01 -0.30 -0.04 1.46 1.07 3i0vA1 LYS 134 HD2 -0.04 -0.04 -0.11 -0.04 1.69 1.47 3i0vA1 LYS 134 HD3 -0.05 -0.05 -0.08 -0.04 1.68 1.47 3i0vA1 LYS 134 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 3i0vA1 LYS 134 HE3 -0.02 0.03 -0.06 -0.04 2.99 2.89 3i0vA1 PHE 135 H 0.05 0.77 0.02 -0.55 8.34 8.63 3i0vA1 PHE 135 HA -0.00 0.16 0.81 -0.75 4.62 4.84 3i0vA1 PHE 135 HB2 -0.01 -0.02 0.06 -0.04 3.15 3.14 3i0vA1 PHE 135 HB3 -0.00 -0.00 -0.09 -0.04 3.06 2.92 3i0vA1 PHE 135 HD2 -0.00 0.05 -0.17 -0.04 7.28 7.12 3i0vA1 PHE 135 HE2 -0.02 0.01 -0.17 -0.04 7.38 7.15 3i0vA1 PHE 135 HZ -0.26 -0.03 -0.17 -0.04 7.32 6.81 3i0vA1 GLY 136 H 0.07 0.23 0.02 -0.55 8.43 8.20 3i0vA1 GLY 136 HA2 0.04 0.13 0.30 -0.51 4.01 3.97 3i0vA1 GLY 136 HA3 0.06 -0.18 0.63 -0.51 4.01 4.00 3i0vA1 ASN 137 H 0.04 0.00 0.28 -0.55 8.53 8.31 3i0vA1 ASN 137 HA 0.01 0.21 0.60 -0.75 4.76 4.82 3i0vA1 MET 138 H 0.08 0.47 -0.10 -0.55 8.47 8.38 3i0vA1 MET 138 HA 0.06 0.04 0.41 -0.75 4.52 4.27 3i0vA1 MET 138 HB2 0.09 0.01 0.04 -0.04 2.15 2.24 3i0vA1 MET 138 HB3 0.14 0.11 0.16 -0.04 2.03 2.41 3i0vA1 MET 138 HG2 0.08 -0.03 -0.13 -0.04 2.63 2.51 3i0vA1 MET 138 HG3 0.15 0.01 -0.40 -0.04 2.56 2.28 3i0vA1 MET 138 HE3 0.08 -0.01 -0.10 -0.04 2.10 2.03 3i0vA1 LYS 139 H -0.00 0.12 0.25 -0.55 8.42 8.24 3i0vA1 LYS 139 HA -0.01 0.24 0.83 -0.75 4.32 4.63 3i0vA1 LYS 139 HB2 -0.06 -0.15 0.17 -0.04 1.87 1.80 3i0vA1 LYS 139 HB3 -0.01 0.03 0.01 -0.04 1.79 1.78 3i0vA1 LYS 139 HG2 -0.03 0.05 -0.05 -0.04 1.46 1.39 3i0vA1 LYS 139 HG3 -0.04 0.09 -0.03 -0.04 1.46 1.44 3i0vA1 LYS 139 HD2 -0.06 -0.04 0.00 -0.04 1.69 1.55 3i0vA1 LYS 139 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 3i0vA1 LYS 139 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.88 3i0vA1 LYS 139 HE3 -0.03 0.04 -0.03 -0.04 2.99 2.93 3i0vA1 VAL 140 H 0.02 0.77 0.36 -0.55 8.24 8.83 3i0vA1 VAL 140 HA 0.06 0.26 1.02 -0.75 4.13 4.71 3i0vA1 VAL 140 HB 0.20 -0.07 -0.01 -0.04 2.12 2.20 3i0vA1 VAL 140 HG13 0.12 -0.02 -0.23 -0.04 0.97 0.80 3i0vA1 VAL 140 HG23 0.22 0.01 -0.39 -0.04 0.95 0.75 3i0vA1 GLU 141 H 0.15 0.79 0.41 -0.55 8.60 9.40 3i0vA1 GLU 141 HA 0.12 0.32 1.23 -0.75 4.29 5.20 3i0vA1 GLU 141 HB2 0.21 -0.03 0.00 -0.04 2.09 2.24 3i0vA1 GLU 141 HB3 0.38 -0.05 0.11 -0.04 1.99 2.39 3i0vA1 GLU 141 HG2 0.22 -0.01 -0.35 -0.04 2.34 2.15 3i0vA1 GLU 141 HG3 0.13 0.05 -0.05 -0.04 2.34 2.43 3i0vA1 THR 142 H 0.13 0.59 0.37 -0.55 8.28 8.82 3i0vA1 THR 142 HA 0.18 0.25 1.07 -0.75 4.39 5.13 3i0vA1 THR 142 HB 0.12 0.03 0.00 -0.04 4.32 4.43 3i0vA1 THR 142 HG23 0.09 -0.01 -0.16 -0.04 1.22 1.09 3i0vA1 PHE 143 H 0.27 0.64 0.31 -0.55 8.34 9.00 3i0vA1 PHE 143 HA 0.09 0.41 1.08 -0.75 4.62 5.44 3i0vA1 PHE 143 HB2 0.15 -0.01 -0.20 -0.04 3.15 3.05 3i0vA1 PHE 143 HB3 0.16 -0.06 0.03 -0.04 3.06 3.14 3i0vA1 PHE 143 HD2 0.06 0.03 -0.05 -0.04 7.28 7.28 3i0vA1 PHE 143 HE2 -0.09 -0.01 -0.24 -0.04 7.38 7.00 3i0vA1 PHE 143 HZ -0.12 0.02 -0.11 -0.04 7.32 7.06 3i0vA1 TYR 144 H 0.14 0.67 0.32 -0.55 8.29 8.86 3i0vA1 TYR 144 HA -0.26 0.22 1.08 -0.75 4.56 4.85 3i0vA1 TYR 144 HB2 -0.09 -0.02 0.12 -0.04 3.06 3.04 3i0vA1 TYR 144 HB3 -0.12 -0.04 0.29 -0.04 2.98 3.07 3i0vA1 TYR 144 HD2 -0.12 0.12 -0.06 -0.04 7.15 7.04 3i0vA1 TYR 144 HE2 -0.14 -0.01 -0.14 -0.04 6.85 6.52 3i0vA1 PRO 145 HA -1.03 0.13 0.43 -0.51 4.44 3.47 3i0vA1 PRO 145 HB2 -0.28 0.16 0.11 -0.04 2.28 2.23 3i0vA1 PRO 145 HB3 -0.58 -0.03 -0.05 -0.04 2.02 1.32 3i0vA1 PRO 145 HG2 -0.35 0.13 -0.08 -0.04 2.03 1.68 3i0vA1 PRO 145 HG3 -0.19 -0.04 -0.06 -0.04 2.03 1.70 3i0vA1 PRO 145 HD2 -0.39 0.37 0.35 -0.04 3.68 3.96 3i0vA1 PRO 145 HD3 -0.38 0.21 0.23 -0.04 3.65 3.67 3i0vA1 GLY 146 H -1.73 0.08 -0.28 -0.55 8.43 5.95 3i0vA1 GLY 146 HA2 -0.72 -0.03 0.27 -0.51 4.01 3.02 3i0vA1 GLY 146 HA3 -0.38 0.19 0.78 -0.51 4.01 4.09 3i0vA1 LYS 147 H -0.20 0.07 0.11 -0.55 8.42 7.84 3i0vA1 LYS 147 HA -0.18 0.16 0.59 -0.75 4.32 4.14 3i0vA1 LYS 147 HB2 -0.27 -0.05 0.01 -0.04 1.87 1.52 3i0vA1 LYS 147 HB3 -0.60 -0.05 -0.03 -0.04 1.79 1.07 3i0vA1 LYS 147 HG2 -0.30 0.14 0.13 -0.04 1.46 1.38 3i0vA1 LYS 147 HG3 -0.18 -0.04 0.11 -0.04 1.46 1.31 3i0vA1 LYS 147 HD2 -0.47 -0.01 0.02 -0.04 1.69 1.19 3i0vA1 LYS 147 HD3 -1.20 -0.03 0.01 -0.04 1.68 0.42 3i0vA1 LYS 147 HE2 -0.19 -0.00 0.03 -0.04 2.99 2.79 3i0vA1 LYS 147 HE3 -0.13 0.01 0.03 -0.04 2.99 2.86 3i0vA1 GLY 148 H -0.23 0.45 0.04 -0.55 8.43 8.15 3i0vA1 GLY 148 HA2 -0.24 0.15 0.60 -0.51 4.01 4.01 3i0vA1 GLY 148 HA3 -0.85 0.04 0.34 -0.51 4.01 3.03 3i0vA1 HIS 149 H -1.17 0.19 0.09 -0.55 8.41 6.97 3i0vA1 HIS 149 HA -1.30 0.15 0.46 -0.75 4.63 3.18 3i0vA1 HIS 149 HB2 -0.72 0.28 -0.08 -0.04 3.26 2.71 3i0vA1 HIS 149 HB3 -0.43 -0.19 -0.09 -0.04 3.20 2.46 3i0vA1 HIS 149 HD2 0.18 0.14 0.02 -0.04 6.97 7.28 3i0vA1 HIS 149 HE1 0.19 -0.08 -0.04 -0.04 7.75 7.76 3i0vA1 THR 150 H -0.28 0.08 -0.03 -0.55 8.28 7.50 3i0vA1 THR 150 HA -0.24 0.58 0.53 -0.75 4.39 4.51 3i0vA1 THR 150 HB -0.35 -0.09 0.16 -0.04 4.32 3.99 3i0vA1 THR 150 HG23 -0.91 0.02 -0.10 -0.04 1.22 0.18 3i0vA1 GLU 151 H -0.04 0.24 0.14 -0.55 8.60 8.40 3i0vA1 GLU 151 HA -0.38 0.00 0.35 -0.75 4.29 3.51 3i0vA1 GLU 151 HB2 0.06 0.00 0.11 -0.04 2.09 2.22 3i0vA1 GLU 151 HB3 -0.07 0.00 0.03 -0.04 1.99 1.90 3i0vA1 GLU 151 HG2 -0.17 -0.01 -0.06 -0.04 2.34 2.06 3i0vA1 GLU 151 HG3 -0.43 0.03 0.05 -0.04 2.34 1.96 3i0vA1 ASP 152 H -0.10 -0.06 -0.29 -0.55 8.40 7.40 3i0vA1 ASP 152 HA -0.10 0.29 0.60 -0.75 4.63 4.66 3i0vA1 ASP 152 HB2 -0.11 -0.04 -0.02 -0.04 2.71 2.50 3i0vA1 ASP 152 HB3 -0.11 0.04 -0.17 -0.04 2.70 2.42 3i0vA1 ASN 153 H -0.03 -0.01 -0.22 -0.55 8.53 7.73 3i0vA1 ASN 153 HA 0.06 0.15 0.52 -0.75 4.76 4.73 3i0vA1 ASN 153 HB2 -0.01 0.15 0.03 -0.04 2.88 3.00 3i0vA1 ASN 153 HB3 0.02 -0.20 0.11 -0.04 2.79 2.68 3i0vA1 ASN 153 HD21 -0.21 0.17 0.03 -0.04 7.03 6.98 3i0vA1 ASN 153 HD22 -0.05 0.03 0.10 -0.04 7.74 7.77 3i0vA1 ILE 154 H 0.04 0.46 0.42 -0.55 8.25 8.62 3i0vA1 ILE 154 HA 0.05 0.27 1.08 -0.75 4.18 4.83 3i0vA1 ILE 154 HB 0.09 0.09 0.04 -0.04 1.89 2.07 3i0vA1 ILE 154 HG12 0.03 0.02 0.16 -0.04 1.49 1.66 3i0vA1 ILE 154 HG13 0.04 -0.04 -0.17 -0.04 1.21 0.99 3i0vA1 ILE 154 HG23 0.12 0.01 -0.08 -0.04 0.93 0.93 3i0vA1 ILE 154 HD13 0.06 -0.02 -0.15 -0.04 0.88 0.72 3i0vA1 VAL 155 H 0.07 0.66 0.39 -0.55 8.24 8.82 3i0vA1 VAL 155 HA 0.06 0.23 0.87 -0.75 4.13 4.54 3i0vA1 VAL 155 HB 0.12 0.09 0.13 -0.04 2.12 2.42 3i0vA1 VAL 155 HG13 0.06 0.01 -0.08 -0.04 0.97 0.92 3i0vA1 VAL 155 HG23 0.30 0.02 -0.07 -0.04 0.95 1.16 3i0vA1 VAL 156 H 0.09 0.51 0.31 -0.55 8.24 8.60 3i0vA1 VAL 156 HA 0.15 0.27 1.07 -0.75 4.13 4.87 3i0vA1 VAL 156 HB 0.05 -0.07 0.14 -0.04 2.12 2.20 3i0vA1 VAL 156 HG13 0.07 0.01 -0.11 -0.04 0.97 0.89 3i0vA1 VAL 156 HG23 0.06 -0.01 -0.26 -0.04 0.95 0.69 3i0vA1 TRP 157 H 0.24 0.86 0.42 -0.55 7.97 8.94 3i0vA1 TRP 157 HA -0.17 0.26 0.99 -0.75 4.62 4.95 3i0vA1 TRP 157 HB2 -0.59 0.01 -0.10 -0.04 3.23 2.52 3i0vA1 TRP 157 HB3 -0.10 0.00 0.09 -0.04 3.23 3.18 3i0vA1 TRP 157 HD1 0.04 -0.03 -0.12 -0.04 7.22 7.06 3i0vA1 TRP 157 HE1 0.06 0.04 -0.05 -0.04 10.20 10.21 3i0vA1 TRP 157 HE3 -0.43 0.02 -0.20 -0.04 7.59 6.93 3i0vA1 TRP 157 HZ2 0.04 0.07 -0.00 -0.04 7.44 7.51 3i0vA1 TRP 157 HZ3 -0.13 -0.01 -0.34 -0.04 7.13 6.60 3i0vA1 TRP 157 HH2 -0.00 0.24 -0.05 -0.04 7.19 7.34 3i0vA1 LEU 158 H -0.58 0.57 0.22 -0.55 8.37 8.04 3i0vA1 LEU 158 HA -0.17 0.35 0.92 -0.75 4.35 4.70 3i0vA1 LEU 158 HB2 -0.19 -0.12 0.28 -0.04 1.64 1.57 3i0vA1 LEU 158 HB3 0.07 -0.01 0.14 -0.04 1.64 1.79 3i0vA1 LEU 158 HG -0.07 0.04 -0.12 -0.04 1.64 1.44 3i0vA1 LEU 158 HD13 -0.04 -0.00 -0.07 -0.04 0.93 0.78 3i0vA1 LEU 158 HD23 0.02 0.04 -0.16 -0.04 0.89 0.74 3i0vA1 PRO 159 HA -0.78 0.08 0.36 -0.51 4.44 3.59 3i0vA1 PRO 159 HB2 -0.01 0.09 -0.05 -0.04 2.28 2.26 3i0vA1 PRO 159 HB3 0.22 0.06 0.04 -0.04 2.02 2.30 3i0vA1 PRO 159 HG2 -0.10 -0.00 0.03 -0.04 2.03 1.92 3i0vA1 PRO 159 HG3 0.04 0.07 -0.04 -0.04 2.03 2.06 3i0vA1 PRO 159 HD2 -0.11 0.32 0.09 -0.04 3.68 3.94 3i0vA1 PRO 159 HD3 -0.07 0.15 -0.09 -0.04 3.65 3.61 3i0vA1 GLN 160 H -0.32 0.12 -0.19 -0.55 8.47 7.54 3i0vA1 GLN 160 HA -0.29 0.15 0.56 -0.75 4.36 4.03 3i0vA1 GLN 160 HB2 -0.80 -0.04 0.05 -0.04 2.15 1.32 3i0vA1 GLN 160 HB3 -0.62 0.05 0.10 -0.04 2.02 1.51 3i0vA1 GLN 160 HG2 -0.20 0.06 0.07 -0.04 2.40 2.29 3i0vA1 GLN 160 HG3 -0.20 -0.07 0.06 -0.04 2.39 2.14 3i0vA1 GLN 160 HE21 -0.05 0.52 0.20 -0.04 6.97 7.60 3i0vA1 GLN 160 HE22 -0.09 -0.03 0.07 -0.04 7.69 7.60 3i0vA1 TYR 161 H -0.39 0.24 -0.26 -0.55 8.29 7.34 3i0vA1 TYR 161 HA -0.14 0.23 0.81 -0.75 4.56 4.70 3i0vA1 TYR 161 HB2 -0.24 -0.05 -0.01 -0.04 3.06 2.72 3i0vA1 TYR 161 HB3 -0.15 0.03 0.03 -0.04 2.98 2.84 3i0vA1 TYR 161 HD2 -0.13 0.04 -0.04 -0.04 7.15 6.98 3i0vA1 TYR 161 HE2 -0.06 0.01 -0.05 -0.04 6.85 6.70 3i0vA1 ASN 162 H -0.55 0.19 0.09 -0.55 8.53 7.72 3i0vA1 ASN 162 HA -1.40 0.03 0.32 -0.75 4.76 2.95 3i0vA1 ASN 162 HB2 -0.03 0.09 -0.01 -0.04 2.88 2.88 3i0vA1 ASN 162 HB3 0.17 0.03 0.36 -0.04 2.79 3.31 3i0vA1 ASN 162 HD21 0.18 -0.05 0.02 -0.04 7.03 7.14 3i0vA1 ASN 162 HD22 0.18 0.08 0.02 -0.04 7.74 7.97 3i0vA1 ILE 163 H -0.61 0.18 -0.03 -0.55 8.25 7.24 3i0vA1 ILE 163 HA -0.08 0.22 0.98 -0.75 4.18 4.55 3i0vA1 ILE 163 HB -0.15 -0.10 0.06 -0.04 1.89 1.66 3i0vA1 ILE 163 HG12 -0.08 0.03 -0.06 -0.04 1.49 1.34 3i0vA1 ILE 163 HG13 -0.08 0.14 -0.29 -0.04 1.21 0.94 3i0vA1 ILE 163 HG23 -0.06 -0.00 -0.28 -0.04 0.93 0.55 3i0vA1 ILE 163 HD13 -0.19 -0.01 -0.09 -0.04 0.88 0.55 3i0vA1 LEU 164 H 0.09 0.72 0.34 -0.55 8.37 8.98 3i0vA1 LEU 164 HA 0.23 0.26 1.01 -0.75 4.35 5.09 3i0vA1 LEU 164 HB2 0.36 0.02 -0.06 -0.04 1.64 1.92 3i0vA1 LEU 164 HB3 0.16 -0.06 0.12 -0.04 1.64 1.82 3i0vA1 LEU 164 HG 0.11 -0.03 -0.51 -0.04 1.64 1.16 3i0vA1 LEU 164 HD13 0.03 0.05 -0.13 -0.04 0.93 0.84 3i0vA1 LEU 164 HD23 0.12 -0.00 -0.15 -0.04 0.89 0.81 3i0vA1 VAL 165 H 0.08 0.88 0.33 -0.55 8.24 8.97 3i0vA1 VAL 165 HA 0.01 0.12 0.89 -0.75 4.13 4.39 3i0vA1 VAL 165 HB 0.02 -0.09 0.25 -0.04 2.12 2.26 3i0vA1 VAL 165 HG13 -0.04 -0.01 -0.04 -0.04 0.97 0.84 3i0vA1 VAL 165 HG23 -0.01 0.03 -0.06 -0.04 0.95 0.86 3i0vA1 GLY 166 H 0.02 0.69 0.17 -0.55 8.43 8.76 3i0vA1 GLY 166 HA2 0.06 0.06 0.50 -0.51 4.01 4.12 3i0vA1 GLY 166 HA3 0.04 0.03 0.19 -0.51 4.01 3.76 3i0vA1 GLY 167 H -0.05 0.17 -0.13 -0.55 8.43 7.87 3i0vA1 GLY 167 HA2 -0.15 0.14 0.27 -0.51 4.01 3.76 3i0vA1 GLY 167 HA3 -0.10 0.02 0.47 -0.51 4.01 3.88 3i0vA1 CYS 168 H -0.12 0.09 0.18 -0.55 8.50 8.10 3i0vA1 CYS 168 HA -0.23 0.17 0.36 -0.75 4.58 4.12 3i0vA1 CYS 168 HB2 -0.13 -0.10 0.07 -0.04 2.97 2.77 3i0vA1 CYS 168 HB3 -1.05 0.09 0.10 -0.04 2.97 2.06 3i0vA1 LEU 169 H -0.03 0.20 -0.26 -0.55 8.37 7.74 3i0vA1 LEU 169 HA -0.01 -0.14 0.40 -0.75 4.35 3.85 3i0vA1 LEU 169 HB2 -0.03 -0.09 0.03 -0.04 1.64 1.50 3i0vA1 LEU 169 HB3 0.07 0.23 -0.06 -0.04 1.64 1.84 3i0vA1 LEU 169 HG 0.26 0.01 -0.13 -0.04 1.64 1.74 3i0vA1 LEU 169 HD13 -0.23 -0.02 -0.05 -0.04 0.93 0.59 3i0vA1 LEU 169 HD23 0.03 0.02 -0.17 -0.04 0.89 0.72 3i0vA1 VAL 170 H 0.08 0.35 -0.53 -0.55 8.24 7.59 3i0vA1 VAL 170 HA 0.17 0.12 0.77 -0.75 4.13 4.43 3i0vA1 VAL 170 HB 0.06 -0.06 -0.07 -0.04 2.12 2.01 3i0vA1 VAL 170 HG13 0.08 0.02 -0.36 -0.04 0.97 0.68 3i0vA1 VAL 170 HG23 0.11 0.01 -0.20 -0.04 0.95 0.83 3i0vA1 LYS 171 H 0.09 0.17 0.10 -0.55 8.42 8.23 3i0vA1 LYS 171 HA 0.10 0.08 0.75 -0.75 4.32 4.50 3i0vA1 LYS 171 HB2 -0.01 0.01 -0.01 -0.04 1.87 1.81 3i0vA1 LYS 171 HB3 0.10 0.06 0.03 -0.04 1.79 1.94 3i0vA1 LYS 171 HG2 0.06 -0.02 -0.09 -0.04 1.46 1.37 3i0vA1 LYS 171 HG3 -0.04 0.06 -0.08 -0.04 1.46 1.36 3i0vA1 LYS 171 HD2 0.13 -0.06 -0.01 -0.04 1.69 1.72 3i0vA1 LYS 171 HD3 0.17 0.02 -0.22 -0.04 1.68 1.60 3i0vA1 LYS 171 HE2 0.31 0.00 -0.04 -0.04 2.99 3.23 3i0vA1 LYS 171 HE3 0.12 0.03 -0.08 -0.04 2.99 3.02 3i0vA1 SER 172 H 0.12 0.14 0.20 -0.55 8.46 8.37 3i0vA1 SER 172 HA 0.07 0.13 0.52 -0.75 4.49 4.46 3i0vA1 SER 172 HB2 0.05 -0.07 0.20 -0.04 3.95 4.09 3i0vA1 SER 172 HB3 0.08 0.37 0.25 -0.04 3.93 4.59 3i0vA1 THR 173 H -0.03 0.17 0.15 -0.55 8.28 8.02 3i0vA1 THR 173 HA -0.60 0.13 0.39 -0.75 4.39 3.56 3i0vA1 THR 173 HB -0.07 -0.05 0.07 -0.04 4.32 4.24 3i0vA1 THR 173 HG23 -0.13 0.02 -0.08 -0.04 1.22 0.98 3i0vA1 SER 174 H 0.01 -0.04 -0.31 -0.55 8.46 7.57 3i0vA1 SER 174 HA 0.00 0.14 0.29 -0.75 4.49 4.16 3i0vA1 SER 174 HB2 0.03 0.04 0.06 -0.04 3.95 4.04 3i0vA1 SER 174 HB3 0.01 -0.02 0.04 -0.04 3.93 3.93 3i0vA1 ALA 175 H 0.12 0.25 -0.44 -0.55 8.40 7.78 3i0vA1 ALA 175 HA 0.10 -0.03 0.54 -0.75 4.34 4.19 3i0vA1 ALA 175 HB3 0.14 0.05 0.08 -0.04 1.41 1.63 3i0vA1 LYS 176 H 0.07 0.06 0.21 -0.55 8.42 8.21 3i0vA1 LYS 176 HA 0.12 0.27 0.73 -0.75 4.32 4.70 3i0vA1 LYS 176 HB2 0.04 -0.06 0.02 -0.04 1.87 1.84 3i0vA1 LYS 176 HB3 0.05 -0.00 0.12 -0.04 1.79 1.92 3i0vA1 LYS 176 HG2 0.06 0.18 -0.01 -0.04 1.46 1.65 3i0vA1 LYS 176 HG3 0.04 -0.06 0.03 -0.04 1.46 1.43 3i0vA1 LYS 176 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 3i0vA1 LYS 176 HD3 0.03 -0.06 -0.02 -0.04 1.68 1.59 3i0vA1 LYS 176 HE2 0.07 -0.06 -0.07 -0.04 2.99 2.89 3i0vA1 LYS 176 HE3 0.08 0.08 -0.62 -0.04 2.99 2.50 3i0vA1 ASP 177 H 0.04 0.14 0.05 -0.55 8.40 8.07 3i0vA1 ASP 177 HA -0.03 0.21 0.46 -0.75 4.63 4.52 3i0vA1 ASP 177 HB2 0.01 -0.04 0.18 -0.04 2.71 2.82 3i0vA1 ASP 177 HB3 0.01 0.15 -0.00 -0.04 2.70 2.81 3i0vA1 LEU 178 H -0.02 0.21 0.12 -0.55 8.37 8.12 3i0vA1 LEU 178 HA -0.06 0.12 0.34 -0.75 4.35 4.00 3i0vA1 LEU 178 HB2 -0.06 0.03 0.10 -0.04 1.64 1.67 3i0vA1 LEU 178 HB3 0.05 0.02 -0.13 -0.04 1.64 1.54 3i0vA1 LEU 178 HG -0.31 -0.07 -0.07 -0.04 1.64 1.15 3i0vA1 LEU 178 HD13 -0.60 0.00 -0.14 -0.04 0.93 0.15 3i0vA1 LEU 178 HD23 -0.19 0.05 -0.04 -0.04 0.89 0.67 3i0vA1 GLY 179 H 0.07 -0.03 -0.33 -0.55 8.43 7.59 3i0vA1 GLY 179 HA2 0.10 0.01 0.24 -0.51 4.01 3.85 3i0vA1 GLY 179 HA3 0.16 0.09 0.47 -0.51 4.01 4.22 3i0vA1 ASN 180 H 0.20 0.15 0.17 -0.55 8.53 8.50 3i0vA1 ASN 180 HA 0.10 0.10 0.46 -0.75 4.76 4.67 3i0vA1 ASN 180 HB2 0.11 0.04 0.11 -0.04 2.88 3.10 3i0vA1 ASN 180 HB3 0.16 0.00 0.18 -0.04 2.79 3.09 3i0vA1 ASN 180 HD21 0.03 0.02 0.02 -0.04 7.03 7.06 3i0vA1 ASN 180 HD22 0.05 0.06 0.01 -0.04 7.74 7.83 3i0vA1 VAL 181 H 0.08 0.19 0.18 -0.55 8.24 8.14 3i0vA1 VAL 181 HA 0.13 0.21 0.67 -0.75 4.13 4.39 3i0vA1 VAL 181 HB 0.13 -0.03 0.11 -0.04 2.12 2.28 3i0vA1 VAL 181 HG13 0.23 0.07 -0.24 -0.04 0.97 0.99 3i0vA1 VAL 181 HG23 0.05 0.02 0.01 -0.04 0.95 0.99 3i0vA1 ALA 182 H 0.02 0.10 -0.16 -0.55 8.40 7.82 3i0vA1 ALA 182 HA -0.02 0.13 0.31 -0.75 4.34 4.01 3i0vA1 ALA 182 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 3i0vA1 ASP 183 H -0.04 0.07 -0.11 -0.55 8.40 7.78 3i0vA1 ASP 183 HA -0.08 0.23 0.87 -0.75 4.63 4.89 3i0vA1 ASP 183 HB2 0.07 0.02 0.11 -0.04 2.71 2.88 3i0vA1 ASP 183 HB3 -0.01 -0.15 0.23 -0.04 2.70 2.73 3i0vA1 ALA 184 H -0.11 0.37 -0.57 -0.55 8.40 7.53 3i0vA1 ALA 184 HA -0.15 0.16 0.37 -0.75 4.34 3.97 3i0vA1 ALA 184 HB3 0.05 0.02 0.05 -0.04 1.41 1.50 3i0vA1 TYR 185 H 0.12 0.74 0.05 -0.55 8.29 8.65 3i0vA1 TYR 185 HA 0.04 0.15 0.81 -0.75 4.56 4.80 3i0vA1 TYR 185 HB2 -0.04 0.02 -0.06 -0.04 3.06 2.94 3i0vA1 TYR 185 HB3 0.02 -0.11 0.05 -0.04 2.98 2.90 3i0vA1 TYR 185 HD2 -0.06 -0.01 -0.20 -0.04 7.15 6.84 3i0vA1 TYR 185 HE2 -0.05 -0.03 -0.06 -0.04 6.85 6.67 3i0vA1 VAL 186 H 0.11 0.25 -0.00 -0.55 8.24 8.05 3i0vA1 VAL 186 HA 0.43 0.11 0.18 -0.75 4.13 4.09 3i0vA1 VAL 186 HB 0.09 0.12 0.07 -0.04 2.12 2.35 3i0vA1 VAL 186 HG13 0.22 0.01 -0.07 -0.04 0.97 1.10 3i0vA1 VAL 186 HG23 0.06 0.01 -0.03 -0.04 0.95 0.95 3i0vA1 ASN 187 H 0.12 0.03 -0.15 -0.55 8.53 7.98 3i0vA1 ASN 187 HA 0.07 0.25 0.88 -0.75 4.76 5.21 3i0vA1 ASN 187 HB2 0.09 -0.08 0.12 -0.04 2.88 2.97 3i0vA1 ASN 187 HB3 0.06 0.05 0.06 -0.04 2.79 2.92 3i0vA1 ASN 187 HD21 0.04 0.04 0.02 -0.04 7.03 7.09 3i0vA1 ASN 187 HD22 0.05 -0.01 0.03 -0.04 7.74 7.78 3i0vA1 GLU 188 H 0.16 0.05 -0.11 -0.55 8.60 8.16 3i0vA1 GLU 188 HA 0.07 0.05 0.21 -0.75 4.29 3.87 3i0vA1 GLU 188 HB2 0.10 0.04 0.03 -0.04 2.09 2.22 3i0vA1 GLU 188 HB3 -0.00 0.01 0.09 -0.04 1.99 2.05 3i0vA1 GLU 188 HG2 0.03 0.04 0.03 -0.04 2.34 2.40 3i0vA1 GLU 188 HG3 0.10 -0.09 0.05 -0.04 2.34 2.35 3i0vA1 TRP 189 H 0.33 0.29 -0.38 -0.55 7.97 7.66 3i0vA1 TRP 189 HA 0.00 0.12 0.42 -0.75 4.62 4.41 3i0vA1 TRP 189 HB2 0.06 0.16 0.06 -0.04 3.23 3.47 3i0vA1 TRP 189 HB3 0.03 0.11 0.00 -0.04 3.23 3.33 3i0vA1 TRP 189 HD1 0.01 -0.07 0.03 -0.04 7.22 7.15 3i0vA1 TRP 189 HE1 0.03 0.58 0.18 -0.04 10.20 10.94 3i0vA1 TRP 189 HE3 0.06 -0.02 -0.28 -0.04 7.59 7.30 3i0vA1 TRP 189 HZ2 0.06 0.16 -0.03 -0.04 7.44 7.60 3i0vA1 TRP 189 HZ3 0.09 -0.00 -0.12 -0.04 7.13 7.05 3i0vA1 TRP 189 HH2 0.22 0.12 -0.03 -0.04 7.19 7.46 3i0vA1 SER 190 H 0.14 0.36 -0.22 -0.55 8.46 8.20 3i0vA1 SER 190 HA 0.03 0.03 0.41 -0.75 4.49 4.21 3i0vA1 SER 190 HB2 0.03 0.07 0.11 -0.04 3.95 4.12 3i0vA1 SER 190 HB3 0.00 -0.03 0.01 -0.04 3.93 3.87 3i0vA1 THR 191 H 0.06 0.24 -0.14 -0.55 8.28 7.89 3i0vA1 THR 191 HA 0.02 0.00 0.41 -0.75 4.39 4.07 3i0vA1 THR 191 HB 0.01 0.09 0.16 -0.04 4.32 4.54 3i0vA1 THR 191 HG23 -0.01 -0.00 -0.02 -0.04 1.22 1.15 3i0vA1 SER 192 H 0.05 0.62 -0.17 -0.55 8.46 8.42 3i0vA1 SER 192 HA -0.09 0.19 0.37 -0.75 4.49 4.21 3i0vA1 SER 192 HB2 0.03 0.06 -0.08 -0.04 3.95 3.92 3i0vA1 SER 192 HB3 -0.15 -0.09 -0.32 -0.04 3.93 3.32 3i0vA1 ILE 193 H 0.15 0.60 -0.10 -0.55 8.25 8.34 3i0vA1 ILE 193 HA 0.10 -0.03 0.45 -0.75 4.18 3.95 3i0vA1 ILE 193 HB 0.08 0.14 0.18 -0.04 1.89 2.25 3i0vA1 ILE 193 HG12 0.19 -0.10 0.01 -0.04 1.49 1.56 3i0vA1 ILE 193 HG13 0.36 0.07 0.05 -0.04 1.21 1.65 3i0vA1 ILE 193 HG23 0.05 -0.01 -0.11 -0.04 0.93 0.82 3i0vA1 ILE 193 HD13 0.06 0.02 -0.06 -0.04 0.88 0.87 3i0vA1 GLU 194 H 0.04 0.67 -0.12 -0.55 8.60 8.64 3i0vA1 GLU 194 HA 0.02 -0.04 0.45 -0.75 4.29 3.97 3i0vA1 GLU 194 HB2 0.01 0.14 0.15 -0.04 2.09 2.35 3i0vA1 GLU 194 HB3 0.00 -0.06 0.02 -0.04 1.99 1.91 3i0vA1 GLU 194 HG2 0.02 0.10 0.04 -0.04 2.34 2.46 3i0vA1 GLU 194 HG3 0.01 -0.04 -0.04 -0.04 2.34 2.23 3i0vA1 ASN 195 H 0.02 0.55 -0.23 -0.55 8.53 8.32 3i0vA1 ASN 195 HA 0.02 -0.01 0.39 -0.75 4.76 4.41 3i0vA1 ASN 195 HB2 -0.02 0.23 0.25 -0.04 2.88 3.30 3i0vA1 ASN 195 HB3 0.15 -0.10 0.06 -0.04 2.79 2.86 3i0vA1 ASN 195 HD21 -0.05 -0.16 -0.01 -0.04 7.03 6.77 3i0vA1 ASN 195 HD22 -0.13 0.52 0.15 -0.04 7.74 8.25 3i0vA1 VAL 196 H 0.08 0.44 -0.20 -0.55 8.24 8.01 3i0vA1 VAL 196 HA 0.20 -0.00 0.38 -0.75 4.13 3.95 3i0vA1 VAL 196 HB 0.11 0.16 0.17 -0.04 2.12 2.52 3i0vA1 VAL 196 HG13 0.22 -0.03 -0.14 -0.04 0.97 0.98 3i0vA1 VAL 196 HG23 0.14 0.06 -0.01 -0.04 0.95 1.10 3i0vA1 LEU 197 H 0.04 0.62 -0.05 -0.55 8.37 8.42 3i0vA1 LEU 197 HA 0.01 0.05 0.38 -0.75 4.35 4.04 3i0vA1 LEU 197 HB2 0.01 0.11 0.10 -0.04 1.64 1.82 3i0vA1 LEU 197 HB3 0.00 -0.03 -0.04 -0.04 1.64 1.53 3i0vA1 LEU 197 HG 0.04 0.06 0.01 -0.04 1.64 1.71 3i0vA1 LEU 197 HD13 0.02 -0.03 -0.15 -0.04 0.93 0.73 3i0vA1 LEU 197 HD23 0.04 -0.02 -0.00 -0.04 0.89 0.86 3i0vA1 LYS 198 H -0.04 0.53 -0.31 -0.55 8.42 8.04 3i0vA1 LYS 198 HA -0.08 0.03 0.49 -0.75 4.32 4.01 3i0vA1 LYS 198 HB2 -0.06 0.11 0.12 -0.04 1.87 2.00 3i0vA1 LYS 198 HB3 -0.08 -0.07 -0.03 -0.04 1.79 1.57 3i0vA1 LYS 198 HG2 -0.04 -0.06 -0.01 -0.04 1.46 1.31 3i0vA1 LYS 198 HG3 -0.03 0.03 -0.02 -0.04 1.46 1.40 3i0vA1 LYS 198 HD2 -0.01 0.04 -0.23 -0.04 1.69 1.44 3i0vA1 LYS 198 HD3 -0.03 -0.04 -0.05 -0.04 1.68 1.52 3i0vA1 LYS 198 HE2 -0.01 -0.04 -0.06 -0.04 2.99 2.84 3i0vA1 LYS 198 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 3i0vA1 ARG 199 H -0.27 0.41 -0.23 -0.55 8.46 7.82 3i0vA1 ARG 199 HA -0.45 0.03 0.42 -0.75 4.34 3.58 3i0vA1 ARG 199 HB2 -0.70 0.07 0.08 -0.04 1.90 1.31 3i0vA1 ARG 199 HB3 -1.27 0.03 0.06 -0.04 1.80 0.59 3i0vA1 ARG 199 HG2 -1.61 -0.04 -0.15 -0.04 1.67 -0.17 3i0vA1 ARG 199 HG3 -0.76 -0.02 0.03 -0.04 1.67 0.88 3i0vA1 ARG 199 HD2 -1.86 0.01 -0.07 -0.04 3.22 1.26 3i0vA1 ARG 199 HD3 -1.70 -0.03 -0.11 -0.04 3.22 1.34 3i0vA1 TYR 200 H -0.34 0.56 -0.27 -0.55 8.29 7.69 3i0vA1 TYR 200 HA -0.49 0.08 0.76 -0.75 4.56 4.16 3i0vA1 TYR 200 HB2 -0.42 0.05 0.05 -0.04 3.06 2.69 3i0vA1 TYR 200 HB3 -1.06 -0.06 -0.10 -0.04 2.98 1.71 3i0vA1 TYR 200 HD2 -0.95 0.04 -0.09 -0.04 7.15 6.10 3i0vA1 TYR 200 HE2 -0.54 -0.02 -0.13 -0.04 6.85 6.11 3i0vA1 ARG 201 H -0.07 0.19 -0.03 -0.55 8.46 8.00 3i0vA1 ARG 201 HA -0.01 0.22 0.41 -0.75 4.34 4.20 3i0vA1 ARG 201 HB2 -0.02 -0.04 0.03 -0.04 1.90 1.84 3i0vA1 ARG 201 HB3 -0.00 -0.05 0.06 -0.04 1.80 1.76 3i0vA1 ARG 201 HG2 -0.09 0.14 -0.20 -0.04 1.67 1.48 3i0vA1 ARG 201 HG3 -0.05 -0.05 -0.01 -0.04 1.67 1.53 3i0vA1 ARG 201 HD2 -0.03 0.09 0.02 -0.04 3.22 3.27 3i0vA1 ARG 201 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.13 3i0vA1 ASN 202 H 0.10 0.10 -0.25 -0.55 8.53 7.94 3i0vA1 ASN 202 HA 0.09 0.14 0.75 -0.75 4.76 4.98 3i0vA1 ASN 202 HB2 0.07 0.04 -0.07 -0.04 2.88 2.88 3i0vA1 ASN 202 HB3 0.14 -0.03 0.11 -0.04 2.79 2.97 3i0vA1 ASN 202 HD21 0.06 0.01 -0.06 -0.04 7.03 7.00 3i0vA1 ASN 202 HD22 0.10 -0.02 -0.01 -0.04 7.74 7.77 3i0vA1 ILE 203 H 0.12 0.20 0.01 -0.55 8.25 8.04 3i0vA1 ILE 203 HA 0.40 0.20 0.75 -0.75 4.18 4.77 3i0vA1 ILE 203 HB 0.13 -0.12 0.03 -0.04 1.89 1.90 3i0vA1 ILE 203 HG12 0.28 0.00 -0.26 -0.04 1.49 1.48 3i0vA1 ILE 203 HG13 0.14 0.03 -0.40 -0.04 1.21 0.94 3i0vA1 ILE 203 HG23 0.21 -0.02 -0.29 -0.04 0.93 0.78 3i0vA1 ILE 203 HD13 0.10 -0.00 -0.10 -0.04 0.88 0.84 3i0vA1 ASN 204 H 0.09 0.73 0.41 -0.55 8.53 9.22 3i0vA1 ASN 204 HA 0.04 0.08 0.85 -0.75 4.76 4.98 3i0vA1 ASN 204 HB2 -0.01 0.22 0.21 -0.04 2.88 3.27 3i0vA1 ASN 204 HB3 0.00 -0.05 0.01 -0.04 2.79 2.72 3i0vA1 ASN 204 HD21 0.01 -0.07 -0.06 -0.04 7.03 6.87 3i0vA1 ASN 204 HD22 -0.01 0.36 0.02 -0.04 7.74 8.06 3i0vA1 ALA 205 H 0.03 0.34 0.32 -0.55 8.40 8.54 3i0vA1 ALA 205 HA 0.02 0.29 0.74 -0.75 4.34 4.64 3i0vA1 ALA 205 HB3 -0.02 0.00 -0.01 -0.04 1.41 1.34 3i0vA1 VAL 206 H 0.03 0.65 0.07 -0.55 8.24 8.44 3i0vA1 VAL 206 HA 0.06 0.29 0.90 -0.75 4.13 4.63 3i0vA1 VAL 206 HB 0.05 -0.05 -0.15 -0.04 2.12 1.93 3i0vA1 VAL 206 HG13 0.06 -0.01 -0.33 -0.04 0.97 0.65 3i0vA1 VAL 206 HG23 0.09 -0.03 -0.42 -0.04 0.95 0.55 3i0vA1 VAL 207 H 0.02 0.78 0.32 -0.55 8.24 8.81 3i0vA1 VAL 207 HA -0.00 0.19 0.87 -0.75 4.13 4.43 3i0vA1 VAL 207 HB -0.02 -0.14 0.21 -0.04 2.12 2.13 3i0vA1 VAL 207 HG13 -0.04 0.06 -0.12 -0.04 0.97 0.82 3i0vA1 VAL 207 HG23 -0.03 0.01 -0.14 -0.04 0.95 0.75 3i0vA1 PRO 208 HA 0.00 0.07 0.46 -0.51 4.44 4.46 3i0vA1 PRO 208 HB2 0.03 0.04 -0.10 -0.04 2.28 2.21 3i0vA1 PRO 208 HB3 0.05 -0.01 -0.36 -0.04 2.02 1.65 3i0vA1 PRO 208 HG2 0.03 0.05 -0.62 -0.04 2.03 1.45 3i0vA1 PRO 208 HG3 0.04 0.09 -0.21 -0.04 2.03 1.90 3i0vA1 PRO 208 HD2 0.01 0.08 -0.13 -0.04 3.68 3.59 3i0vA1 PRO 208 HD3 0.02 0.18 0.08 -0.04 3.65 3.88 3i0vA1 GLY 209 H -0.09 0.55 0.13 -0.55 8.43 8.46 3i0vA1 GLY 209 HA2 -0.21 -0.01 0.27 -0.51 4.01 3.55 3i0vA1 GLY 209 HA3 -0.37 -0.06 0.03 -0.51 4.01 3.10 3i0vA1 HIS 210 H -0.07 0.20 -0.10 -0.55 8.41 7.90 3i0vA1 HIS 210 HA 0.05 0.16 0.73 -0.75 4.63 4.80 3i0vA1 HIS 210 HB2 0.07 -0.12 0.03 -0.04 3.26 3.21 3i0vA1 HIS 210 HB3 0.10 0.16 0.08 -0.04 3.20 3.49 3i0vA1 HIS 210 HD2 0.08 -0.03 -0.03 -0.04 6.97 6.96 3i0vA1 HIS 210 HE1 -0.05 -0.08 -0.10 -0.04 7.75 7.48 3i0vA1 GLY 211 H 0.13 0.17 -0.00 -0.55 8.43 8.18 3i0vA1 GLY 211 HA2 0.08 0.02 0.26 -0.51 4.01 3.86 3i0vA1 GLY 211 HA3 0.08 0.07 0.74 -0.51 4.01 4.39 3i0vA1 GLU 212 H 0.04 0.01 0.14 -0.55 8.60 8.25 3i0vA1 GLU 212 HA 0.02 0.07 0.41 -0.75 4.29 4.05 3i0vA1 GLU 212 HB2 0.01 -0.11 0.09 -0.04 2.09 2.04 3i0vA1 GLU 212 HB3 0.01 0.20 -0.00 -0.04 1.99 2.16 3i0vA1 GLU 212 HG2 0.02 -0.09 0.04 -0.04 2.34 2.27 3i0vA1 GLU 212 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 3i0vA1 VAL 213 H 0.01 0.08 0.18 -0.55 8.24 7.96 3i0vA1 VAL 213 HA 0.01 0.13 0.61 -0.75 4.13 4.12 3i0vA1 VAL 213 HB -0.01 -0.03 0.13 -0.04 2.12 2.17 3i0vA1 VAL 213 HG13 -0.01 0.03 -0.10 -0.04 0.97 0.84 3i0vA1 VAL 213 HG23 -0.01 -0.01 0.05 -0.04 0.95 0.94 3i0vA1 GLY 214 H 0.02 0.61 0.34 -0.55 8.43 8.85 3i0vA1 GLY 214 HA2 0.01 0.19 0.80 -0.51 4.01 4.49 3i0vA1 GLY 214 HA3 0.01 -0.07 0.42 -0.51 4.01 3.87 3i0vA1 ASP 215 H 0.02 0.05 0.17 -0.55 8.40 8.09 3i0vA1 ASP 215 HA 0.04 0.17 0.59 -0.75 4.63 4.68 3i0vA1 ASP 215 HB2 0.04 0.03 0.18 -0.04 2.71 2.92 3i0vA1 ASP 215 HB3 0.02 0.23 0.01 -0.04 2.70 2.92 3i0vA1 LYS 216 H 0.06 0.35 0.09 -0.55 8.42 8.37 3i0vA1 LYS 216 HA 0.07 0.06 0.44 -0.75 4.32 4.13 3i0vA1 LYS 216 HB2 0.07 0.10 0.10 -0.04 1.87 2.10 3i0vA1 LYS 216 HB3 0.05 0.07 0.16 -0.04 1.79 2.04 3i0vA1 LYS 216 HG2 0.04 -0.04 -0.32 -0.04 1.46 1.09 3i0vA1 LYS 216 HG3 0.04 -0.02 -0.01 -0.04 1.46 1.43 3i0vA1 LYS 216 HD2 0.04 0.12 0.02 -0.04 1.69 1.82 3i0vA1 LYS 216 HD3 0.04 0.01 0.03 -0.04 1.68 1.72 3i0vA1 LYS 216 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.92 3i0vA1 LYS 216 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.89 3i0vA1 GLY 217 H 0.03 0.08 -0.41 -0.55 8.43 7.59 3i0vA1 GLY 217 HA2 0.04 0.09 0.41 -0.51 4.01 4.04 3i0vA1 GLY 217 HA3 0.03 0.09 0.22 -0.51 4.01 3.83 3i0vA1 LEU 218 H 0.05 0.54 -0.21 -0.55 8.37 8.20 3i0vA1 LEU 218 HA 0.12 0.12 0.58 -0.75 4.35 4.41 3i0vA1 LEU 218 HB2 0.07 0.03 -0.03 -0.04 1.64 1.67 3i0vA1 LEU 218 HB3 0.09 0.18 -0.06 -0.04 1.64 1.81 3i0vA1 LEU 218 HG 0.04 -0.11 0.10 -0.04 1.64 1.63 3i0vA1 LEU 218 HD13 0.04 0.05 -0.10 -0.04 0.93 0.89 3i0vA1 LEU 218 HD23 0.02 0.01 0.03 -0.04 0.89 0.91 3i0vA1 LEU 219 H 0.07 0.30 -0.19 -0.55 8.37 8.00 3i0vA1 LEU 219 HA 0.07 0.00 0.53 -0.75 4.35 4.20 3i0vA1 LEU 219 HB2 0.06 0.00 0.16 -0.04 1.64 1.82 3i0vA1 LEU 219 HB3 0.06 0.00 -0.00 -0.04 1.64 1.65 3i0vA1 LEU 219 HG 0.08 0.00 -0.02 -0.04 1.64 1.65 3i0vA1 LEU 219 HD13 0.10 0.02 -0.04 -0.04 0.93 0.97 3i0vA1 LEU 219 HD23 0.08 -0.03 -0.12 -0.04 0.89 0.79 3i0vA1 LEU 220 H 0.05 0.35 -0.11 -0.55 8.37 8.12 3i0vA1 LEU 220 HA 0.02 0.06 0.35 -0.75 4.35 4.02 3i0vA1 LEU 220 HB2 0.04 0.08 0.12 -0.04 1.64 1.84 3i0vA1 LEU 220 HB3 0.03 0.02 0.02 -0.04 1.64 1.67 3i0vA1 LEU 220 HG 0.03 0.06 -0.01 -0.04 1.64 1.67 3i0vA1 LEU 220 HD13 0.02 0.00 -0.03 -0.04 0.93 0.88 3i0vA1 LEU 220 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.80 3i0vA1 HIS 221 H 0.13 0.50 -0.21 -0.55 8.41 8.29 3i0vA1 HIS 221 HA -0.02 0.03 0.43 -0.75 4.63 4.31 3i0vA1 HIS 221 HB2 -0.00 -0.01 0.09 -0.04 3.26 3.29 3i0vA1 HIS 221 HB3 -0.00 0.08 0.14 -0.04 3.20 3.38 3i0vA1 HIS 221 HD2 0.01 0.05 -0.48 -0.04 6.97 6.50 3i0vA1 HIS 221 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.70 3i0vA1 THR 222 H -0.00 0.48 -0.19 -0.55 8.28 8.02 3i0vA1 THR 222 HA -0.33 0.03 0.47 -0.75 4.39 3.81 3i0vA1 THR 222 HB -0.03 0.07 0.19 -0.04 4.32 4.51 3i0vA1 THR 222 HG23 -0.20 0.07 0.03 -0.04 1.22 1.08 3i0vA1 LEU 223 H -0.07 0.53 -0.13 -0.55 8.37 8.15 3i0vA1 LEU 223 HA -0.14 -0.01 0.44 -0.75 4.35 3.89 3i0vA1 LEU 223 HB2 -0.03 0.13 0.11 -0.04 1.64 1.81 3i0vA1 LEU 223 HB3 -0.04 -0.03 -0.06 -0.04 1.64 1.45 3i0vA1 LEU 223 HG -0.02 0.11 0.03 -0.04 1.64 1.72 3i0vA1 LEU 223 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.79 3i0vA1 LEU 223 HD23 -0.02 -0.01 0.03 -0.04 0.89 0.85 3i0vA1 ASP 224 H -0.08 0.50 -0.23 -0.55 8.40 8.04 3i0vA1 ASP 224 HA -0.06 0.01 0.49 -0.75 4.63 4.32 3i0vA1 ASP 224 HB2 -0.01 0.02 0.12 -0.04 2.71 2.80 3i0vA1 ASP 224 HB3 -0.04 0.12 0.13 -0.04 2.70 2.87 3i0vA1 LEU 225 H -0.26 0.48 -0.19 -0.55 8.37 7.86 3i0vA1 LEU 225 HA -0.15 0.01 0.22 -0.75 4.35 3.68 3i0vA1 LEU 225 HB2 -0.37 0.13 0.06 -0.04 1.64 1.41 3i0vA1 LEU 225 HB3 -0.26 -0.15 -0.13 -0.04 1.64 1.06 3i0vA1 LEU 225 HG -0.59 0.20 -0.04 -0.04 1.64 1.18 3i0vA1 LEU 225 HD13 -0.32 0.04 -0.28 -0.04 0.93 0.33 3i0vA1 LEU 225 HD23 -0.10 -0.03 -0.24 -0.04 0.89 0.47 3i0vA1 LEU 226 H -0.24 0.37 -0.54 -0.55 8.37 7.41 3i0vA1 LEU 226 HA -0.23 0.04 0.65 -0.75 4.35 4.06 3i0vA1 LEU 226 HB2 -0.21 0.17 0.10 -0.04 1.64 1.65 3i0vA1 LEU 226 HB3 -0.16 -0.04 0.13 -0.04 1.64 1.53 3i0vA1 LEU 226 HG -0.69 0.06 -0.07 -0.04 1.64 0.90 3i0vA1 LEU 226 HD13 -0.68 -0.05 -0.20 -0.04 0.93 -0.04 3i0vA1 LEU 226 HD23 -0.54 0.01 0.02 -0.04 0.89 0.33 3i0vA1 LYS 227 H -0.10 0.54 -0.38 -0.55 8.42 7.92 3i0vA1 LYS 227 HA -0.05 0.09 0.45 -0.75 4.32 4.06 3i0vA1 LYS 227 HB2 -0.05 0.23 0.16 -0.04 1.87 2.17 3i0vA1 LYS 227 HB3 -0.03 -0.08 0.08 -0.04 1.79 1.72 3i0vA1 LYS 227 HG2 -0.03 -0.06 -0.01 -0.04 1.46 1.32 3i0vA1 LYS 227 HG3 -0.06 0.14 -0.04 -0.04 1.46 1.46 3i0vA1 LYS 227 HD2 -0.04 0.00 0.01 -0.04 1.69 1.63 3i0vA1 LYS 227 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.57 3i0vA1 LYS 227 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 3i0vA1 LYS 227 HE3 -0.03 0.04 -0.08 -0.04 2.99 2.87