============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TRP 13 1.040 24.497 7.768 74.409 -99.200 -91.000 TRP6 13 1.020 23.600 8.625 72.391 -99.200 -91.000 PHE 23 1.000 25.737 14.509 71.701 -99.200 -91.000 PHE 24 1.000 20.516 13.885 71.854 -99.200 -91.000 PHE 35 1.000 39.343 19.083 60.644 -99.200 -91.000 TRP 37 1.040 39.783 9.070 59.875 -99.200 -91.000 TRP6 37 1.020 41.400 10.090 61.275 -99.200 -91.000 PHE 59 1.000 31.087 13.378 54.014 -99.200 -91.000 HIS 61 0.900 35.340 5.440 51.750 -99.200 -91.000 HIS 70 0.900 45.585 5.671 40.443 -99.200 -91.000 TYR 81 0.840 28.002 15.572 49.897 -99.200 -91.000 HIS 90 0.900 43.473 21.111 57.048 -99.200 -91.000 HIS 96 0.900 44.664 -0.369 61.582 -99.200 -91.000 TYR 97 0.840 52.622 2.122 62.395 -99.200 -91.000 TRP 117 1.040 39.978 -3.008 48.829 -99.200 -91.000 TRP6 117 1.020 38.597 -1.420 47.742 -99.200 -91.000 HIS 120 0.900 43.878 -1.767 43.305 -99.200 -91.000 TRP 125 1.040 55.555 -7.550 49.513 -99.200 -91.000 TRP6 125 1.020 56.276 -7.219 51.743 -99.200 -91.000 PHE 126 1.000 55.287 -8.586 44.256 -99.200 -91.000 HIS 128 0.900 57.600 1.961 47.665 -99.200 -91.000 TYR 152 0.840 52.376 10.229 43.713 -99.200 -91.000 HIS 156 0.900 49.646 12.209 40.895 -99.200 -91.000 TRP 163 1.040 45.217 20.993 45.731 -99.200 -91.000 TRP6 163 1.020 46.450 18.976 45.689 -99.200 -91.000 HIS 172 0.900 47.009 17.297 56.647 -99.200 -91.000 TRP 174 1.040 48.183 12.791 60.036 -99.200 -91.000 TRP6 174 1.020 46.522 13.884 61.320 -99.200 -91.000 TYR 176 0.840 45.251 4.381 64.874 -99.200 -91.000 HIS 179 0.900 51.210 -2.483 70.832 -99.200 -91.000 TYR 200 0.840 55.127 9.215 46.127 -99.200 -91.000 HIS 202 0.900 62.519 15.950 49.602 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i6oB1 LYS 2 HA -0.01 -0.08 0.19 -0.75 4.32 3.67 1i6oB1 LYS 2 HB2 -0.02 0.00 -0.04 -0.04 1.87 1.77 1i6oB1 LYS 2 HB3 -0.01 -0.07 0.01 -0.04 1.79 1.68 1i6oB1 LYS 2 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.43 1i6oB1 LYS 2 HG3 -0.02 0.03 0.02 -0.04 1.46 1.45 1i6oB1 LYS 2 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.59 1i6oB1 LYS 2 HD3 -0.02 -0.04 -0.08 -0.04 1.68 1.50 1i6oB1 LYS 2 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 1i6oB1 LYS 2 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 1i6oB1 ASP 3 H -0.01 0.06 0.16 -0.55 8.40 8.06 1i6oB1 ASP 3 HA -0.01 0.28 0.82 -0.75 4.63 4.97 1i6oB1 ASP 3 HB2 -0.01 0.02 0.16 -0.04 2.71 2.84 1i6oB1 ASP 3 HB3 -0.01 0.12 -0.05 -0.04 2.70 2.73 1i6oB1 ILE 4 H -0.01 0.23 0.16 -0.55 8.25 8.08 1i6oB1 ILE 4 HA -0.01 0.10 0.39 -0.75 4.18 3.91 1i6oB1 ILE 4 HB -0.01 -0.02 0.18 -0.04 1.89 2.01 1i6oB1 ILE 4 HG12 -0.01 -0.00 0.11 -0.04 1.49 1.55 1i6oB1 ILE 4 HG13 -0.01 0.06 0.06 -0.04 1.21 1.28 1i6oB1 ILE 4 HG23 -0.01 0.02 -0.13 -0.04 0.93 0.77 1i6oB1 ILE 4 HD13 -0.01 0.01 0.03 -0.04 0.88 0.87 1i6oB1 ASP 5 H -0.00 0.13 -0.08 -0.55 8.40 7.90 1i6oB1 ASP 5 HA 0.00 0.09 0.39 -0.75 4.63 4.35 1i6oB1 ASP 5 HB2 -0.00 -0.01 0.02 -0.04 2.71 2.69 1i6oB1 ASP 5 HB3 0.00 0.07 0.05 -0.04 2.70 2.77 1i6oB1 THR 6 H -0.00 0.20 -0.49 -0.55 8.28 7.44 1i6oB1 THR 6 HA 0.00 0.09 0.49 -0.75 4.39 4.21 1i6oB1 THR 6 HB -0.01 0.17 0.20 -0.04 4.32 4.64 1i6oB1 THR 6 HG23 -0.00 0.03 -0.04 -0.04 1.22 1.16 1i6oB1 LEU 7 H -0.01 0.40 0.04 -0.55 8.37 8.25 1i6oB1 LEU 7 HA -0.02 0.06 0.45 -0.75 4.35 4.08 1i6oB1 LEU 7 HB2 -0.02 0.06 0.14 -0.04 1.64 1.78 1i6oB1 LEU 7 HB3 -0.03 0.01 0.04 -0.04 1.64 1.61 1i6oB1 LEU 7 HG -0.02 0.07 -0.04 -0.04 1.64 1.61 1i6oB1 LEU 7 HD13 -0.03 0.00 -0.04 -0.04 0.93 0.82 1i6oB1 LEU 7 HD23 -0.03 -0.00 -0.06 -0.04 0.89 0.76 1i6oB1 ILE 8 H 0.00 0.49 -0.09 -0.55 8.25 8.10 1i6oB1 ILE 8 HA 0.02 0.04 0.38 -0.75 4.18 3.87 1i6oB1 ILE 8 HB 0.01 0.05 0.10 -0.04 1.89 2.01 1i6oB1 ILE 8 HG12 0.01 0.00 0.02 -0.04 1.49 1.48 1i6oB1 ILE 8 HG13 0.00 0.08 0.04 -0.04 1.21 1.29 1i6oB1 ILE 8 HG23 0.02 0.00 -0.08 -0.04 0.93 0.83 1i6oB1 ILE 8 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.79 1i6oB1 SER 9 H 0.01 0.36 -0.35 -0.55 8.46 7.94 1i6oB1 SER 9 HA 0.03 0.03 0.51 -0.75 4.49 4.30 1i6oB1 SER 9 HB2 0.02 0.09 0.22 -0.04 3.95 4.23 1i6oB1 SER 9 HB3 0.02 -0.05 0.05 -0.04 3.93 3.92 1i6oB1 ASN 10 H 0.02 0.66 0.01 -0.55 8.53 8.68 1i6oB1 ASN 10 HA 0.06 0.01 0.43 -0.75 4.76 4.50 1i6oB1 ASN 10 HB2 -0.01 0.09 0.18 -0.04 2.88 3.10 1i6oB1 ASN 10 HB3 0.00 -0.03 0.04 -0.04 2.79 2.76 1i6oB1 ASN 10 HD21 -0.01 -0.07 -0.08 -0.04 7.03 6.83 1i6oB1 ASN 10 HD22 -0.02 -0.05 -0.06 -0.04 7.74 7.57 1i6oB1 ASN 11 H 0.05 0.52 -0.25 -0.55 8.53 8.30 1i6oB1 ASN 11 HA 0.21 0.04 0.51 -0.75 4.76 4.76 1i6oB1 ASN 11 HB2 0.02 -0.01 0.08 -0.04 2.88 2.92 1i6oB1 ASN 11 HB3 0.07 0.09 0.15 -0.04 2.79 3.06 1i6oB1 ASN 11 HD21 0.26 0.00 -0.02 -0.04 7.03 7.23 1i6oB1 ASN 11 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 1i6oB1 ALA 12 H 0.09 0.51 -0.08 -0.55 8.40 8.38 1i6oB1 ALA 12 HA 0.09 -0.00 0.39 -0.75 4.34 4.07 1i6oB1 ALA 12 HB3 0.05 0.02 0.16 -0.04 1.41 1.60 1i6oB1 LEU 13 H 0.09 0.61 -0.10 -0.55 8.37 8.43 1i6oB1 LEU 13 HA 0.05 0.00 0.44 -0.75 4.35 4.08 1i6oB1 LEU 13 HB2 0.09 0.05 0.15 -0.04 1.64 1.89 1i6oB1 LEU 13 HB3 0.06 -0.02 -0.01 -0.04 1.64 1.63 1i6oB1 LEU 13 HG 0.04 0.06 0.07 -0.04 1.64 1.77 1i6oB1 LEU 13 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 1i6oB1 LEU 13 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 1i6oB1 TRP 14 H 0.29 0.57 -0.09 -0.55 7.97 8.20 1i6oB1 TRP 14 HA -0.00 -0.03 0.39 -0.75 4.62 4.22 1i6oB1 TRP 14 HB2 -0.01 -0.01 0.18 -0.04 3.23 3.35 1i6oB1 TRP 14 HB3 0.02 0.03 0.28 -0.04 3.23 3.52 1i6oB1 TRP 14 HD1 -0.06 -0.03 0.04 -0.04 7.22 7.13 1i6oB1 TRP 14 HE1 -0.20 -0.03 -0.00 -0.04 10.20 9.93 1i6oB1 TRP 14 HE3 0.08 0.09 0.02 -0.04 7.59 7.74 1i6oB1 TRP 14 HZ2 -0.23 -0.02 -0.03 -0.04 7.44 7.13 1i6oB1 TRP 14 HZ3 0.21 -0.03 -0.03 -0.04 7.13 7.25 1i6oB1 TRP 14 HH2 0.31 -0.02 -0.03 -0.04 7.19 7.41 1i6oB1 SER 15 H 0.29 0.72 -0.12 -0.55 8.46 8.80 1i6oB1 SER 15 HA -0.52 -0.02 0.43 -0.75 4.49 3.63 1i6oB1 SER 15 HB2 0.27 -0.05 0.09 -0.04 3.95 4.22 1i6oB1 SER 15 HB3 0.08 0.09 0.13 -0.04 3.93 4.18 1i6oB1 LYS 16 H -0.01 0.54 -0.14 -0.55 8.42 8.26 1i6oB1 LYS 16 HA -0.05 -0.04 0.24 -0.75 4.32 3.72 1i6oB1 LYS 16 HB2 -0.00 0.07 0.16 -0.04 1.87 2.05 1i6oB1 LYS 16 HB3 -0.01 0.14 0.19 -0.04 1.79 2.07 1i6oB1 LYS 16 HG2 -0.01 -0.05 0.05 -0.04 1.46 1.41 1i6oB1 LYS 16 HG3 -0.02 -0.03 0.09 -0.04 1.46 1.46 1i6oB1 LYS 16 HD2 -0.02 -0.04 0.03 -0.04 1.69 1.62 1i6oB1 LYS 16 HD3 -0.03 0.00 0.06 -0.04 1.68 1.67 1i6oB1 LYS 16 HE2 -0.02 0.07 0.02 -0.04 2.99 3.02 1i6oB1 LYS 16 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1i6oB1 LEU 18 HA -0.14 -0.27 0.35 -0.75 4.35 3.54 1i6oB1 LEU 18 HB2 -0.32 0.12 0.11 -0.04 1.64 1.51 1i6oB1 LEU 18 HB3 -0.22 -0.05 -0.04 -0.04 1.64 1.28 1i6oB1 LEU 18 HG -0.73 0.13 0.13 -0.04 1.64 1.13 1i6oB1 LEU 18 HD13 -1.19 -0.01 0.00 -0.04 0.93 -0.32 1i6oB1 LEU 18 HD23 -0.34 -0.03 0.10 -0.04 0.89 0.58 1i6oB1 VAL 19 H -0.03 0.71 -0.65 -0.55 8.24 7.72 1i6oB1 VAL 19 HA 0.11 -0.02 0.37 -0.75 4.13 3.85 1i6oB1 VAL 19 HB -0.18 0.03 0.05 -0.04 2.12 1.99 1i6oB1 VAL 19 HG13 -0.06 0.01 -0.04 -0.04 0.97 0.84 1i6oB1 VAL 19 HG23 -0.11 -0.03 0.05 -0.04 0.95 0.82 1i6oB1 GLU 20 H -0.02 0.05 -0.00 -0.55 8.60 8.08 1i6oB1 GLU 20 HA -0.01 0.17 0.91 -0.75 4.29 4.61 1i6oB1 GLU 20 HB2 -0.03 0.01 0.09 -0.04 2.09 2.12 1i6oB1 GLU 20 HB3 -0.02 -0.06 0.04 -0.04 1.99 1.92 1i6oB1 GLU 20 HG2 -0.02 -0.03 -0.06 -0.04 2.34 2.19 1i6oB1 GLU 20 HG3 -0.03 0.14 -0.08 -0.04 2.34 2.33 1i6oB1 GLU 21 H -0.03 0.03 0.03 -0.55 8.60 8.09 1i6oB1 GLU 21 HA -0.02 0.08 0.53 -0.75 4.29 4.13 1i6oB1 GLU 21 HB2 -0.04 0.00 0.07 -0.04 2.09 2.08 1i6oB1 GLU 21 HB3 -0.07 0.01 0.20 -0.04 1.99 2.10 1i6oB1 GLU 21 HG2 -0.04 0.02 -0.24 -0.04 2.34 2.03 1i6oB1 GLU 21 HG3 -0.03 -0.02 -0.01 -0.04 2.34 2.24 1i6oB1 ASP 22 H -0.04 0.15 0.07 -0.55 8.40 8.03 1i6oB1 ASP 22 HA 0.00 0.22 0.96 -0.75 4.63 5.06 1i6oB1 ASP 22 HB2 -0.03 0.04 0.01 -0.04 2.71 2.69 1i6oB1 ASP 22 HB3 -0.07 0.03 0.22 -0.04 2.70 2.84 1i6oB1 PRO 23 HA 0.22 0.11 0.39 -0.51 4.44 4.65 1i6oB1 PRO 23 HB2 0.05 -0.04 -0.03 -0.04 2.28 2.22 1i6oB1 PRO 23 HB3 0.07 0.03 0.07 -0.04 2.02 2.15 1i6oB1 PRO 23 HG2 0.02 0.03 -0.06 -0.04 2.03 1.99 1i6oB1 PRO 23 HG3 0.04 0.23 -0.35 -0.04 2.03 1.91 1i6oB1 PRO 23 HD2 0.02 0.06 -0.01 -0.04 3.68 3.71 1i6oB1 PRO 23 HD3 0.02 0.15 -1.08 -0.04 3.65 2.70 1i6oB1 GLY 24 H 0.05 0.13 -0.49 -0.55 8.43 7.57 1i6oB1 GLY 24 HA2 0.04 0.05 0.33 -0.51 4.01 3.92 1i6oB1 GLY 24 HA3 0.03 0.06 0.24 -0.51 4.01 3.83 1i6oB1 PHE 25 H 0.09 0.65 -0.30 -0.55 8.34 8.22 1i6oB1 PHE 25 HA -0.13 0.04 0.43 -0.75 4.62 4.21 1i6oB1 PHE 25 HB2 -0.24 0.00 0.15 -0.04 3.15 3.02 1i6oB1 PHE 25 HB3 -0.60 0.08 0.12 -0.04 3.06 2.61 1i6oB1 PHE 25 HD2 -0.93 0.01 -0.03 -0.04 7.28 6.29 1i6oB1 PHE 25 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.33 1i6oB1 PHE 25 HZ 0.08 -0.04 0.00 -0.04 7.32 7.33 1i6oB1 PHE 26 H -0.01 0.33 -0.09 -0.55 8.34 8.02 1i6oB1 PHE 26 HA -0.23 0.06 0.51 -0.75 4.62 4.21 1i6oB1 PHE 26 HB2 -0.01 0.13 0.05 -0.04 3.15 3.28 1i6oB1 PHE 26 HB3 -0.02 -0.02 0.07 -0.04 3.06 3.05 1i6oB1 PHE 26 HD2 0.03 0.04 -0.02 -0.04 7.28 7.29 1i6oB1 PHE 26 HE2 0.03 -0.02 -0.19 -0.04 7.38 7.16 1i6oB1 PHE 26 HZ -0.51 0.04 -0.01 -0.04 7.32 6.79 1i6oB1 GLU 27 H 0.03 0.23 -0.47 -0.55 8.60 7.85 1i6oB1 GLU 27 HA 0.03 0.07 0.48 -0.75 4.29 4.12 1i6oB1 GLU 27 HB2 0.01 0.12 0.12 -0.04 2.09 2.29 1i6oB1 GLU 27 HB3 0.02 -0.02 0.00 -0.04 1.99 1.95 1i6oB1 GLU 27 HG2 0.05 -0.02 -0.05 -0.04 2.34 2.27 1i6oB1 GLU 27 HG3 0.07 0.32 -0.04 -0.04 2.34 2.65 1i6oB1 LYS 28 H -0.08 0.44 -0.09 -0.55 8.42 8.12 1i6oB1 LYS 28 HA -0.03 0.03 0.43 -0.75 4.32 4.00 1i6oB1 LYS 28 HB2 -0.16 0.10 0.15 -0.04 1.87 1.92 1i6oB1 LYS 28 HB3 -0.06 -0.02 0.05 -0.04 1.79 1.72 1i6oB1 LYS 28 HG2 -0.02 -0.06 0.03 -0.04 1.46 1.37 1i6oB1 LYS 28 HG3 -0.03 0.35 0.17 -0.04 1.46 1.91 1i6oB1 LYS 28 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.66 1i6oB1 LYS 28 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 1i6oB1 LYS 28 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 1i6oB1 LYS 28 HE3 0.02 -0.03 -0.13 -0.04 2.99 2.81 1i6oB1 LEU 29 H -0.21 0.27 -0.17 -0.55 8.37 7.70 1i6oB1 LEU 29 HA -0.09 0.12 0.44 -0.75 4.35 4.07 1i6oB1 LEU 29 HB2 -0.17 0.00 0.13 -0.04 1.64 1.57 1i6oB1 LEU 29 HB3 -0.04 -0.02 -0.06 -0.04 1.64 1.48 1i6oB1 LEU 29 HG -0.23 -0.08 -0.01 -0.04 1.64 1.28 1i6oB1 LEU 29 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.77 1i6oB1 LEU 29 HD23 -0.73 0.05 0.04 -0.04 0.89 0.21 1i6oB1 ALA 30 H -0.02 0.30 -0.41 -0.55 8.40 7.72 1i6oB1 ALA 30 HA 0.02 -0.04 0.29 -0.75 4.34 3.84 1i6oB1 ALA 30 HB3 0.02 0.04 0.13 -0.04 1.41 1.56 1i6oB1 GLN 31 H -0.01 0.31 -0.98 -0.55 8.47 7.24 1i6oB1 GLN 31 HA 0.00 -0.02 0.64 -0.75 4.36 4.22 1i6oB1 GLN 31 HB2 -0.01 0.22 0.15 -0.04 2.15 2.48 1i6oB1 GLN 31 HB3 0.00 -0.10 -0.03 -0.04 2.02 1.86 1i6oB1 GLN 31 HG2 0.00 -0.08 -0.03 -0.04 2.40 2.25 1i6oB1 GLN 31 HG3 -0.01 0.24 0.07 -0.04 2.39 2.65 1i6oB1 GLN 31 HE21 0.00 -0.05 -0.02 -0.04 6.97 6.85 1i6oB1 GLN 31 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 1i6oB1 ALA 32 H 0.01 0.09 0.12 -0.55 8.40 8.07 1i6oB1 ALA 32 HA 0.02 0.14 0.41 -0.75 4.34 4.15 1i6oB1 ALA 32 HB3 0.01 -0.01 0.16 -0.04 1.41 1.53 1i6oB1 GLN 33 H 0.01 0.72 0.03 -0.55 8.47 8.69 1i6oB1 GLN 33 HA 0.01 0.05 0.77 -0.75 4.36 4.43 1i6oB1 GLN 33 HB2 0.02 0.06 0.11 -0.04 2.15 2.30 1i6oB1 GLN 33 HB3 0.02 0.00 -0.02 -0.04 2.02 1.99 1i6oB1 GLN 33 HG2 0.01 -0.04 -0.14 -0.04 2.40 2.19 1i6oB1 GLN 33 HG3 0.01 -0.03 -0.29 -0.04 2.39 2.04 1i6oB1 GLN 33 HE21 0.02 -0.06 -0.02 -0.04 6.97 6.87 1i6oB1 GLN 33 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 1i6oB1 LYS 34 H -0.01 0.12 0.13 -0.55 8.42 8.11 1i6oB1 LYS 34 HA -0.01 0.03 0.38 -0.75 4.32 3.96 1i6oB1 LYS 34 HB2 -0.04 -0.03 0.08 -0.04 1.87 1.84 1i6oB1 LYS 34 HB3 -0.08 0.11 0.08 -0.04 1.79 1.86 1i6oB1 LYS 34 HG2 -0.06 -0.06 0.04 -0.04 1.46 1.34 1i6oB1 LYS 34 HG3 -0.03 -0.03 0.10 -0.04 1.46 1.46 1i6oB1 LYS 34 HD2 -0.06 -0.01 0.07 -0.04 1.69 1.64 1i6oB1 LYS 34 HD3 -0.11 0.14 0.12 -0.04 1.68 1.79 1i6oB1 LYS 34 HE2 -0.07 -0.06 0.03 -0.04 2.99 2.84 1i6oB1 LYS 34 HE3 -0.05 -0.06 0.05 -0.04 2.99 2.89 1i6oB1 PRO 35 HA 0.13 0.07 0.50 -0.51 4.44 4.63 1i6oB1 PRO 35 HB2 0.13 -0.06 -0.06 -0.04 2.28 2.25 1i6oB1 PRO 35 HB3 0.22 -0.09 -0.37 -0.04 2.02 1.73 1i6oB1 PRO 35 HG2 0.23 -0.10 -0.04 -0.04 2.03 2.07 1i6oB1 PRO 35 HG3 0.14 0.37 0.02 -0.04 2.03 2.52 1i6oB1 PRO 35 HD2 -0.06 0.02 0.18 -0.04 3.68 3.78 1i6oB1 PRO 35 HD3 0.03 0.15 0.22 -0.04 3.65 4.01 1i6oB1 ARG 36 H 0.23 0.23 0.27 -0.55 8.46 8.64 1i6oB1 ARG 36 HA -0.11 0.27 0.86 -0.75 4.34 4.61 1i6oB1 ARG 36 HB2 -0.20 -0.01 0.12 -0.04 1.90 1.77 1i6oB1 ARG 36 HB3 -0.42 -0.09 0.19 -0.04 1.80 1.44 1i6oB1 ARG 36 HG2 0.03 0.11 -0.02 -0.04 1.67 1.75 1i6oB1 ARG 36 HG3 -0.01 -0.06 0.03 -0.04 1.67 1.60 1i6oB1 ARG 36 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.09 1i6oB1 ARG 36 HD3 -0.10 -0.06 0.05 -0.04 3.22 3.07 1i6oB1 PHE 37 H 0.36 0.23 0.14 -0.55 8.34 8.52 1i6oB1 PHE 37 HA 0.15 0.35 1.14 -0.75 4.62 5.50 1i6oB1 PHE 37 HB2 0.18 -0.05 0.03 -0.04 3.15 3.26 1i6oB1 PHE 37 HB3 0.18 -0.00 -0.04 -0.04 3.06 3.15 1i6oB1 PHE 37 HD2 0.11 0.05 0.01 -0.04 7.28 7.40 1i6oB1 PHE 37 HE2 0.03 0.01 -0.03 -0.04 7.38 7.34 1i6oB1 PHE 37 HZ 0.08 0.01 -0.04 -0.04 7.32 7.34 1i6oB1 LEU 38 H 0.24 0.63 0.37 -0.55 8.37 9.06 1i6oB1 LEU 38 HA 0.35 0.24 0.97 -0.75 4.35 5.15 1i6oB1 LEU 38 HB2 0.21 0.02 -0.03 -0.04 1.64 1.80 1i6oB1 LEU 38 HB3 0.12 0.01 0.16 -0.04 1.64 1.90 1i6oB1 LEU 38 HG 0.14 -0.07 -0.42 -0.04 1.64 1.24 1i6oB1 LEU 38 HD13 0.33 0.04 -0.21 -0.04 0.93 1.04 1i6oB1 LEU 38 HD23 0.10 -0.00 -0.16 -0.04 0.89 0.79 1i6oB1 TRP 39 H 0.37 0.87 0.35 -0.55 7.97 9.01 1i6oB1 TRP 39 HA 0.04 0.21 1.00 -0.75 4.62 5.12 1i6oB1 TRP 39 HB2 0.05 0.02 -0.06 -0.04 3.23 3.19 1i6oB1 TRP 39 HB3 0.04 -0.05 0.13 -0.04 3.23 3.31 1i6oB1 TRP 39 HD1 0.02 -0.07 -0.28 -0.04 7.22 6.85 1i6oB1 TRP 39 HE1 0.06 -0.08 -0.07 -0.04 10.20 10.07 1i6oB1 TRP 39 HE3 -0.01 0.03 -0.12 -0.04 7.59 7.45 1i6oB1 TRP 39 HZ2 0.15 -0.02 -0.10 -0.04 7.44 7.43 1i6oB1 TRP 39 HZ3 0.19 0.05 -0.11 -0.04 7.13 7.22 1i6oB1 TRP 39 HH2 0.25 0.03 -0.12 -0.04 7.19 7.30 1i6oB1 ILE 40 H -0.30 0.88 0.34 -0.55 8.25 8.62 1i6oB1 ILE 40 HA 0.15 0.20 0.98 -0.75 4.18 4.75 1i6oB1 ILE 40 HB -0.08 0.03 0.18 -0.04 1.89 1.98 1i6oB1 ILE 40 HG12 0.15 -0.02 -0.12 -0.04 1.49 1.45 1i6oB1 ILE 40 HG13 0.05 -0.01 -0.33 -0.04 1.21 0.88 1i6oB1 ILE 40 HG23 0.12 -0.02 -0.19 -0.04 0.93 0.79 1i6oB1 ILE 40 HD13 0.01 0.00 -0.15 -0.04 0.88 0.70 1i6oB1 GLY 41 H 0.18 0.62 0.31 -0.55 8.43 8.99 1i6oB1 GLY 41 HA2 0.05 0.36 1.07 -0.51 4.01 4.98 1i6oB1 GLY 41 HA3 0.37 -0.01 0.37 -0.51 4.01 4.23 1i6oB1 CYS 42 H 0.15 0.22 0.24 -0.55 8.50 8.56 1i6oB1 CYS 42 HA 0.07 0.21 0.99 -0.75 4.58 5.10 1i6oB1 CYS 42 HB2 0.17 0.12 0.18 -0.04 2.97 3.40 1i6oB1 CYS 42 HB3 0.08 0.04 0.19 -0.04 2.97 3.23 1i6oB1 SER 43 H 0.01 0.28 0.07 -0.55 8.46 8.27 1i6oB1 SER 43 HA -0.04 0.17 0.26 -0.75 4.49 4.12 1i6oB1 SER 43 HB2 -0.04 -0.11 -0.08 -0.04 3.95 3.68 1i6oB1 SER 43 HB3 -0.06 0.13 -0.06 -0.04 3.93 3.90 1i6oB1 ASP 44 H 0.03 -0.13 -0.32 -0.55 8.40 7.44 1i6oB1 ASP 44 HA -0.00 0.11 0.30 -0.75 4.63 4.29 1i6oB1 ASP 44 HB2 0.01 -0.11 0.04 -0.04 2.71 2.60 1i6oB1 ASP 44 HB3 0.01 0.09 -0.08 -0.04 2.70 2.69 1i6oB1 SER 45 H -0.06 0.19 -0.37 -0.55 8.46 7.68 1i6oB1 SER 45 HA -0.02 -0.04 0.17 -0.75 4.49 3.84 1i6oB1 SER 45 HB2 -0.03 0.04 -0.16 -0.04 3.95 3.76 1i6oB1 SER 45 HB3 -0.04 0.17 -0.15 -0.04 3.93 3.87 1i6oB1 ARG 46 H -0.16 -0.06 -0.27 -0.55 8.46 7.41 1i6oB1 ARG 46 HA -0.00 0.13 0.27 -0.75 4.34 3.99 1i6oB1 ARG 46 HB2 0.12 -0.06 -0.03 -0.04 1.90 1.89 1i6oB1 ARG 46 HB3 0.09 0.05 -0.07 -0.04 1.80 1.84 1i6oB1 ARG 46 HG2 -0.14 -0.13 -0.12 -0.04 1.67 1.24 1i6oB1 ARG 46 HG3 0.10 -0.02 -0.09 -0.04 1.67 1.62 1i6oB1 ARG 46 HD2 0.11 -0.04 -0.06 -0.04 3.22 3.18 1i6oB1 ARG 46 HD3 0.07 0.03 -0.03 -0.04 3.22 3.25 1i6oB1 VAL 47 H 0.10 0.04 -0.31 -0.55 8.24 7.52 1i6oB1 VAL 47 HA -0.05 0.27 0.75 -0.75 4.13 4.34 1i6oB1 VAL 47 HB -0.28 -0.08 -0.03 -0.04 2.12 1.69 1i6oB1 VAL 47 HG13 -0.15 0.04 -0.16 -0.04 0.97 0.66 1i6oB1 VAL 47 HG23 0.05 -0.01 -0.24 -0.04 0.95 0.70 1i6oB1 PRO 48 HA -0.17 0.01 0.36 -0.51 4.44 4.13 1i6oB1 PRO 48 HB2 -0.15 -0.11 0.07 -0.04 2.28 2.05 1i6oB1 PRO 48 HB3 -0.15 0.04 0.07 -0.04 2.02 1.94 1i6oB1 PRO 48 HG2 -0.10 0.08 0.05 -0.04 2.03 2.02 1i6oB1 PRO 48 HG3 -0.09 0.11 0.04 -0.04 2.03 2.04 1i6oB1 PRO 48 HD2 -0.09 0.10 0.13 -0.04 3.68 3.78 1i6oB1 PRO 48 HD3 -0.07 0.33 0.04 -0.04 3.65 3.91 1i6oB1 ALA 49 H -0.40 0.15 0.13 -0.55 8.40 7.73 1i6oB1 ALA 49 HA -0.87 0.11 0.33 -0.75 4.34 3.16 1i6oB1 ALA 49 HB3 -1.53 0.02 0.02 -0.04 1.41 -0.12 1i6oB1 GLU 50 H -0.30 0.05 -0.28 -0.55 8.60 7.52 1i6oB1 GLU 50 HA -0.21 0.08 0.34 -0.75 4.29 3.75 1i6oB1 GLU 50 HB2 -0.14 -0.08 -0.00 -0.04 2.09 1.83 1i6oB1 GLU 50 HB3 -0.10 0.26 -0.05 -0.04 1.99 2.06 1i6oB1 GLU 50 HG2 -0.07 0.04 -0.05 -0.04 2.34 2.21 1i6oB1 GLU 50 HG3 -0.11 0.05 -0.09 -0.04 2.34 2.16 1i6oB1 ARG 51 H -0.18 0.09 -0.27 -0.55 8.46 7.55 1i6oB1 ARG 51 HA -0.10 0.11 0.44 -0.75 4.34 4.02 1i6oB1 ARG 51 HB2 -0.11 -0.05 0.04 -0.04 1.90 1.75 1i6oB1 ARG 51 HB3 -0.14 0.08 0.02 -0.04 1.80 1.72 1i6oB1 ARG 51 HG2 -0.09 0.04 -0.20 -0.04 1.67 1.37 1i6oB1 ARG 51 HG3 -0.08 0.01 0.03 -0.04 1.67 1.59 1i6oB1 ARG 51 HD2 -0.08 -0.02 -0.02 -0.04 3.22 3.07 1i6oB1 ARG 51 HD3 -0.06 0.01 -0.03 -0.04 3.22 3.10 1i6oB1 LEU 52 H -0.24 0.40 -0.24 -0.55 8.37 7.74 1i6oB1 LEU 52 HA -0.15 0.09 0.38 -0.75 4.35 3.92 1i6oB1 LEU 52 HB2 -0.31 0.01 0.03 -0.04 1.64 1.33 1i6oB1 LEU 52 HB3 -0.12 -0.03 -0.08 -0.04 1.64 1.37 1i6oB1 LEU 52 HG -0.31 0.03 -0.23 -0.04 1.64 1.09 1i6oB1 LEU 52 HD13 -0.46 -0.06 -0.15 -0.04 0.93 0.22 1i6oB1 LEU 52 HD23 -0.44 -0.02 -0.05 -0.04 0.89 0.34 1i6oB1 THR 53 H -0.19 0.33 -0.30 -0.55 8.28 7.57 1i6oB1 THR 53 HA -0.03 0.19 0.81 -0.75 4.39 4.60 1i6oB1 THR 53 HB -0.04 -0.02 0.05 -0.04 4.32 4.27 1i6oB1 THR 53 HG23 0.11 -0.02 -0.11 -0.04 1.22 1.16 1i6oB1 GLY 54 H -0.10 0.21 -0.28 -0.55 8.43 7.72 1i6oB1 GLY 54 HA2 -0.06 0.00 0.29 -0.51 4.01 3.74 1i6oB1 GLY 54 HA3 -0.05 0.00 0.35 -0.51 4.01 3.81 1i6oB1 LEU 55 H -0.10 0.19 -0.09 -0.55 8.37 7.82 1i6oB1 LEU 55 HA -0.04 0.18 0.83 -0.75 4.35 4.57 1i6oB1 LEU 55 HB2 -0.12 -0.12 -0.04 -0.04 1.64 1.33 1i6oB1 LEU 55 HB3 -0.06 0.02 -0.04 -0.04 1.64 1.52 1i6oB1 LEU 55 HG -0.15 0.04 -0.26 -0.04 1.64 1.23 1i6oB1 LEU 55 HD13 -0.36 -0.02 -0.13 -0.04 0.93 0.38 1i6oB1 LEU 55 HD23 -0.09 0.03 -0.09 -0.04 0.89 0.70 1i6oB1 GLU 56 H 0.01 0.12 0.11 -0.55 8.60 8.29 1i6oB1 GLU 56 HA 0.05 0.10 0.42 -0.75 4.29 4.10 1i6oB1 GLU 56 HB2 0.03 -0.01 0.01 -0.04 2.09 2.08 1i6oB1 GLU 56 HB3 0.05 0.09 0.07 -0.04 1.99 2.16 1i6oB1 GLU 56 HG2 0.03 -0.02 0.07 -0.04 2.34 2.38 1i6oB1 GLU 56 HG3 0.03 0.02 0.02 -0.04 2.34 2.38 1i6oB1 PRO 57 HA 0.03 -0.05 0.49 -0.51 4.44 4.40 1i6oB1 PRO 57 HB2 0.08 0.06 0.02 -0.04 2.28 2.39 1i6oB1 PRO 57 HB3 0.14 -0.01 0.11 -0.04 2.02 2.23 1i6oB1 PRO 57 HG2 -0.05 0.08 0.12 -0.04 2.03 2.14 1i6oB1 PRO 57 HG3 0.37 0.04 0.08 -0.04 2.03 2.48 1i6oB1 PRO 57 HD2 0.14 0.09 0.20 -0.04 3.68 4.08 1i6oB1 PRO 57 HD3 0.20 0.12 0.18 -0.04 3.65 4.11 1i6oB1 GLY 58 H 0.04 0.06 0.21 -0.55 8.43 8.20 1i6oB1 GLY 58 HA2 0.08 0.01 0.36 -0.51 4.01 3.94 1i6oB1 GLY 58 HA3 0.04 0.26 0.66 -0.51 4.01 4.47 1i6oB1 GLU 59 H 0.05 0.32 -0.18 -0.55 8.60 8.24 1i6oB1 GLU 59 HA 0.13 0.24 0.67 -0.75 4.29 4.57 1i6oB1 GLU 59 HB2 0.04 0.02 -0.02 -0.04 2.09 2.10 1i6oB1 GLU 59 HB3 0.14 -0.06 0.11 -0.04 1.99 2.14 1i6oB1 GLU 59 HG2 0.07 0.09 -0.13 -0.04 2.34 2.33 1i6oB1 GLU 59 HG3 0.05 0.10 -0.28 -0.04 2.34 2.16 1i6oB1 LEU 60 H 0.10 0.02 -0.14 -0.55 8.37 7.80 1i6oB1 LEU 60 HA 0.26 0.27 1.03 -0.75 4.35 5.16 1i6oB1 LEU 60 HB2 0.01 -0.09 0.00 -0.04 1.64 1.51 1i6oB1 LEU 60 HB3 0.09 -0.00 -0.23 -0.04 1.64 1.46 1i6oB1 LEU 60 HG -0.05 0.04 -0.27 -0.04 1.64 1.32 1i6oB1 LEU 60 HD13 -0.28 -0.01 -0.24 -0.04 0.93 0.36 1i6oB1 LEU 60 HD23 0.25 0.02 -0.15 -0.04 0.89 0.97 1i6oB1 PHE 61 H 0.37 0.80 0.35 -0.55 8.34 9.30 1i6oB1 PHE 61 HA 0.11 0.09 0.69 -0.75 4.62 4.76 1i6oB1 PHE 61 HB2 0.12 0.09 0.08 -0.04 3.15 3.40 1i6oB1 PHE 61 HB3 0.14 -0.08 0.15 -0.04 3.06 3.22 1i6oB1 PHE 61 HD2 0.12 -0.00 -0.02 -0.04 7.28 7.34 1i6oB1 PHE 61 HE2 0.17 0.02 0.02 -0.04 7.38 7.55 1i6oB1 PHE 61 HZ 0.10 -0.02 -0.01 -0.04 7.32 7.35 1i6oB1 VAL 62 H -0.28 0.20 0.18 -0.55 8.24 7.79 1i6oB1 VAL 62 HA 0.15 0.31 1.26 -0.75 4.13 5.10 1i6oB1 VAL 62 HB -0.05 -0.01 0.01 -0.04 2.12 2.04 1i6oB1 VAL 62 HG13 0.09 -0.02 -0.17 -0.04 0.97 0.83 1i6oB1 VAL 62 HG23 0.02 0.02 -0.31 -0.04 0.95 0.64 1i6oB1 HIS 63 H 0.19 0.77 0.42 -0.55 8.41 9.24 1i6oB1 HIS 63 HA -0.04 0.14 0.81 -0.75 4.63 4.79 1i6oB1 HIS 63 HB2 -0.00 0.05 -0.06 -0.04 3.26 3.21 1i6oB1 HIS 63 HB3 0.05 0.02 0.09 -0.04 3.20 3.31 1i6oB1 HIS 63 HD2 0.06 0.03 -0.17 -0.04 6.97 6.85 1i6oB1 HIS 63 HE1 0.02 -0.04 -0.11 -0.04 7.75 7.58 1i6oB1 ARG 64 H -0.46 0.26 0.14 -0.55 8.46 7.85 1i6oB1 ARG 64 HA -0.14 0.46 0.91 -0.75 4.34 4.81 1i6oB1 ARG 64 HB2 -0.11 0.01 -0.04 -0.04 1.90 1.71 1i6oB1 ARG 64 HB3 -0.07 -0.11 -0.35 -0.04 1.80 1.23 1i6oB1 ARG 64 HG2 0.09 -0.05 -0.31 -0.04 1.67 1.35 1i6oB1 ARG 64 HG3 0.03 -0.03 -0.51 -0.04 1.67 1.11 1i6oB1 ARG 64 HD2 -0.04 0.02 -0.14 -0.04 3.22 3.01 1i6oB1 ARG 64 HD3 -0.01 0.10 -0.19 -0.04 3.22 3.09 1i6oB1 ASN 65 H -0.06 0.45 0.35 -0.55 8.53 8.72 1i6oB1 ASN 65 HA -0.17 0.19 0.64 -0.75 4.76 4.67 1i6oB1 ASN 65 HB2 -0.10 -0.03 0.14 -0.04 2.88 2.85 1i6oB1 ASN 65 HB3 0.01 0.11 -0.11 -0.04 2.79 2.76 1i6oB1 ASN 65 HD21 0.37 0.50 -0.01 -0.04 7.03 7.85 1i6oB1 ASN 65 HD22 0.67 -0.03 -0.12 -0.04 7.74 8.22 1i6oB1 VAL 66 H -0.27 0.24 0.13 -0.55 8.24 7.79 1i6oB1 VAL 66 HA 0.03 -0.12 0.56 -0.75 4.13 3.85 1i6oB1 VAL 66 HB -0.21 0.06 0.18 -0.04 2.12 2.10 1i6oB1 VAL 66 HG13 0.07 0.01 -0.09 -0.04 0.97 0.92 1i6oB1 VAL 66 HG23 -0.19 0.02 0.07 -0.04 0.95 0.81 1i6oB1 ALA 67 H 0.12 -0.01 0.38 -0.55 8.40 8.34 1i6oB1 ALA 67 HA 0.11 -0.07 0.36 -0.75 4.34 3.99 1i6oB1 ALA 67 HB3 0.14 0.07 0.06 -0.04 1.41 1.63 1i6oB1 ASN 68 H 0.13 0.20 -0.06 -0.55 8.53 8.26 1i6oB1 ASN 68 HA 0.12 0.05 0.09 -0.75 4.76 4.27 1i6oB1 ASN 68 HB2 0.03 0.13 -0.04 -0.04 2.88 2.95 1i6oB1 ASN 68 HB3 0.07 -0.17 -0.33 -0.04 2.79 2.33 1i6oB1 ASN 68 HD21 0.02 -0.05 -0.13 -0.04 7.03 6.83 1i6oB1 ASN 68 HD22 0.02 0.05 -0.08 -0.04 7.74 7.69 1i6oB1 LEU 69 H 0.25 -0.04 -0.34 -0.55 8.37 7.70 1i6oB1 LEU 69 HA -0.02 0.28 0.64 -0.75 4.35 4.49 1i6oB1 LEU 69 HB2 -0.07 -0.10 -0.08 -0.04 1.64 1.35 1i6oB1 LEU 69 HB3 -0.34 -0.04 -0.12 -0.04 1.64 1.10 1i6oB1 LEU 69 HG 0.11 0.04 -0.23 -0.04 1.64 1.51 1i6oB1 LEU 69 HD13 -0.76 -0.03 -0.07 -0.04 0.93 0.03 1i6oB1 LEU 69 HD23 -0.06 0.04 -0.18 -0.04 0.89 0.65 1i6oB1 VAL 70 H -0.12 0.27 -0.05 -0.55 8.24 7.79 1i6oB1 VAL 70 HA -0.04 0.10 0.70 -0.75 4.13 4.14 1i6oB1 VAL 70 HB -0.07 0.05 0.17 -0.04 2.12 2.24 1i6oB1 VAL 70 HG13 -0.06 -0.01 -0.18 -0.04 0.97 0.68 1i6oB1 VAL 70 HG23 -0.01 0.01 -0.23 -0.04 0.95 0.68 1i6oB1 ILE 71 H -0.24 0.10 -0.13 -0.55 8.25 7.42 1i6oB1 ILE 71 HA -0.48 0.14 0.55 -0.75 4.18 3.63 1i6oB1 ILE 71 HB -0.34 -0.09 0.08 -0.04 1.89 1.49 1i6oB1 ILE 71 HG12 -1.15 0.10 -0.03 -0.04 1.49 0.37 1i6oB1 ILE 71 HG13 -0.70 -0.09 -0.11 -0.04 1.21 0.27 1i6oB1 ILE 71 HG23 -0.49 -0.05 -0.08 -0.04 0.93 0.27 1i6oB1 ILE 71 HD13 -1.59 0.01 -0.01 -0.04 0.88 -0.75 1i6oB1 HIS 72 H -0.44 0.19 0.16 -0.55 8.41 7.78 1i6oB1 HIS 72 HA -0.07 0.15 0.27 -0.75 4.63 4.22 1i6oB1 HIS 72 HB2 -0.05 -0.08 0.07 -0.04 3.26 3.17 1i6oB1 HIS 72 HB3 -0.05 0.05 0.00 -0.04 3.20 3.17 1i6oB1 HIS 72 HD2 -0.01 -0.03 0.04 -0.04 6.97 6.92 1i6oB1 HIS 72 HE1 -0.03 0.05 0.03 -0.04 7.75 7.76 1i6oB1 THR 73 H -0.02 -0.02 -0.43 -0.55 8.28 7.27 1i6oB1 THR 73 HA 0.01 0.32 0.96 -0.75 4.39 4.93 1i6oB1 THR 73 HB 0.03 -0.00 0.16 -0.04 4.32 4.47 1i6oB1 THR 73 HG23 0.03 0.01 -0.15 -0.04 1.22 1.07 1i6oB1 ASP 74 H -0.04 0.63 -0.20 -0.55 8.40 8.24 1i6oB1 ASP 74 HA 0.07 0.14 0.74 -0.75 4.63 4.83 1i6oB1 ASP 74 HB2 0.01 0.03 0.08 -0.04 2.71 2.78 1i6oB1 ASP 74 HB3 -0.00 0.10 0.21 -0.04 2.70 2.96 1i6oB1 LEU 75 H 0.04 0.30 0.12 -0.55 8.37 8.29 1i6oB1 LEU 75 HA 0.00 0.11 0.36 -0.75 4.35 4.07 1i6oB1 LEU 75 HB2 0.02 0.09 0.07 -0.04 1.64 1.78 1i6oB1 LEU 75 HB3 0.02 0.00 0.03 -0.04 1.64 1.65 1i6oB1 LEU 75 HG 0.01 -0.01 0.02 -0.04 1.64 1.62 1i6oB1 LEU 75 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 1i6oB1 LEU 75 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 1i6oB1 ASN 76 H 0.06 0.02 -0.32 -0.55 8.53 7.75 1i6oB1 ASN 76 HA 0.01 0.16 0.47 -0.75 4.76 4.65 1i6oB1 ASN 76 HB2 0.06 0.03 0.08 -0.04 2.88 3.01 1i6oB1 ASN 76 HB3 0.12 -0.10 0.10 -0.04 2.79 2.86 1i6oB1 ASN 76 HD21 0.06 0.05 0.01 -0.04 7.03 7.11 1i6oB1 ASN 76 HD22 0.04 -0.02 0.02 -0.04 7.74 7.74 1i6oB1 CYS 77 H -0.00 0.07 -0.07 -0.55 8.50 7.95 1i6oB1 CYS 77 HA -0.62 0.08 0.41 -0.75 4.58 3.70 1i6oB1 CYS 77 HB2 -0.03 -0.02 0.08 -0.04 2.97 2.95 1i6oB1 CYS 77 HB3 -0.03 0.04 0.10 -0.04 2.97 3.04 1i6oB1 LEU 78 H -0.04 0.53 -0.08 -0.55 8.37 8.23 1i6oB1 LEU 78 HA -0.05 0.05 0.35 -0.75 4.35 3.95 1i6oB1 LEU 78 HB2 -0.02 -0.05 0.03 -0.04 1.64 1.56 1i6oB1 LEU 78 HB3 -0.02 -0.01 -0.04 -0.04 1.64 1.52 1i6oB1 LEU 78 HG -0.02 0.10 -0.04 -0.04 1.64 1.63 1i6oB1 LEU 78 HD13 -0.01 0.07 -0.12 -0.04 0.93 0.83 1i6oB1 LEU 78 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 1i6oB1 SER 79 H -0.03 0.37 -0.52 -0.55 8.46 7.73 1i6oB1 SER 79 HA 0.01 0.02 0.45 -0.75 4.49 4.23 1i6oB1 SER 79 HB2 -0.01 0.13 0.17 -0.04 3.95 4.20 1i6oB1 SER 79 HB3 0.00 -0.05 0.03 -0.04 3.93 3.87 1i6oB1 VAL 80 H -0.05 0.37 -0.14 -0.55 8.24 7.87 1i6oB1 VAL 80 HA 0.19 0.04 0.42 -0.75 4.13 4.02 1i6oB1 VAL 80 HB -0.15 0.09 0.17 -0.04 2.12 2.18 1i6oB1 VAL 80 HG13 0.14 -0.01 -0.24 -0.04 0.97 0.82 1i6oB1 VAL 80 HG23 -0.06 0.04 0.05 -0.04 0.95 0.94 1i6oB1 VAL 81 H -0.01 0.63 -0.14 -0.55 8.24 8.17 1i6oB1 VAL 81 HA 0.05 0.02 0.33 -0.75 4.13 3.78 1i6oB1 VAL 81 HB -0.04 0.08 0.13 -0.04 2.12 2.24 1i6oB1 VAL 81 HG13 -0.08 0.00 -0.18 -0.04 0.97 0.67 1i6oB1 VAL 81 HG23 -0.04 0.02 -0.07 -0.04 0.95 0.83 1i6oB1 GLN 82 H 0.01 0.62 -0.09 -0.55 8.47 8.46 1i6oB1 GLN 82 HA -0.04 0.01 0.40 -0.75 4.36 3.98 1i6oB1 GLN 82 HB2 -0.01 0.06 0.13 -0.04 2.15 2.29 1i6oB1 GLN 82 HB3 0.03 0.05 0.12 -0.04 2.02 2.18 1i6oB1 GLN 82 HG2 -0.03 -0.02 0.06 -0.04 2.40 2.37 1i6oB1 GLN 82 HG3 -0.01 -0.02 -0.01 -0.04 2.39 2.31 1i6oB1 GLN 82 HE21 0.01 0.03 -0.10 -0.04 6.97 6.86 1i6oB1 GLN 82 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.60 1i6oB1 TYR 83 H 0.17 0.56 -0.19 -0.55 8.29 8.27 1i6oB1 TYR 83 HA -0.05 0.02 0.44 -0.75 4.56 4.22 1i6oB1 TYR 83 HB2 0.03 0.03 0.13 -0.04 3.06 3.21 1i6oB1 TYR 83 HB3 0.08 0.10 0.14 -0.04 2.98 3.26 1i6oB1 TYR 83 HD2 -0.18 0.01 -0.05 -0.04 7.15 6.88 1i6oB1 TYR 83 HE2 -0.09 0.01 -0.03 -0.04 6.85 6.70 1i6oB1 ALA 84 H 0.11 0.53 -0.17 -0.55 8.40 8.32 1i6oB1 ALA 84 HA -0.37 0.02 0.44 -0.75 4.34 3.67 1i6oB1 ALA 84 HB3 0.08 0.02 0.04 -0.04 1.41 1.50 1i6oB1 VAL 85 H -0.07 0.67 -0.04 -0.55 8.24 8.25 1i6oB1 VAL 85 HA -0.11 0.12 0.48 -0.75 4.13 3.86 1i6oB1 VAL 85 HB -0.10 -0.02 0.11 -0.04 2.12 2.06 1i6oB1 VAL 85 HG13 -0.15 0.02 -0.21 -0.04 0.97 0.59 1i6oB1 VAL 85 HG23 -0.12 0.01 -0.09 -0.04 0.95 0.71 1i6oB1 ASP 86 H -0.09 0.58 0.08 -0.55 8.40 8.41 1i6oB1 ASP 86 HA -0.09 0.16 0.61 -0.75 4.63 4.55 1i6oB1 ASP 86 HB2 -0.06 0.08 0.09 -0.04 2.71 2.78 1i6oB1 ASP 86 HB3 -0.06 -0.04 0.04 -0.04 2.70 2.61 1i6oB1 VAL 87 H -0.23 0.29 -0.10 -0.55 8.24 7.64 1i6oB1 VAL 87 HA -0.18 0.20 1.01 -0.75 4.13 4.41 1i6oB1 VAL 87 HB -0.92 0.14 0.19 -0.04 2.12 1.49 1i6oB1 VAL 87 HG13 -0.27 -0.02 -0.05 -0.04 0.97 0.59 1i6oB1 VAL 87 HG23 -0.06 -0.03 -0.04 -0.04 0.95 0.79 1i6oB1 LEU 88 H -0.45 0.45 0.20 -0.55 8.37 8.02 1i6oB1 LEU 88 HA -0.28 0.06 0.58 -0.75 4.35 3.96 1i6oB1 LEU 88 HB2 -0.36 0.06 0.21 -0.04 1.64 1.51 1i6oB1 LEU 88 HB3 -0.26 0.08 0.06 -0.04 1.64 1.47 1i6oB1 LEU 88 HG -0.93 0.00 -0.06 -0.04 1.64 0.62 1i6oB1 LEU 88 HD13 -0.85 -0.03 -0.01 -0.04 0.93 0.01 1i6oB1 LEU 88 HD23 -0.31 -0.00 -0.04 -0.04 0.89 0.50 1i6oB1 GLU 89 H -0.20 0.06 -0.30 -0.55 8.60 7.62 1i6oB1 GLU 89 HA -0.12 0.28 0.32 -0.75 4.29 4.02 1i6oB1 GLU 89 HB2 -0.10 0.21 0.01 -0.04 2.09 2.17 1i6oB1 GLU 89 HB3 -0.09 -0.08 0.17 -0.04 1.99 1.95 1i6oB1 GLU 89 HG2 -0.09 0.08 -0.09 -0.04 2.34 2.20 1i6oB1 GLU 89 HG3 -0.12 0.05 -0.53 -0.04 2.34 1.70 1i6oB1 VAL 90 H -0.13 0.32 -0.07 -0.55 8.24 7.81 1i6oB1 VAL 90 HA -0.11 0.09 0.30 -0.75 4.13 3.66 1i6oB1 VAL 90 HB -0.03 0.01 -0.27 -0.04 2.12 1.78 1i6oB1 VAL 90 HG13 -0.04 0.03 -0.29 -0.04 0.97 0.63 1i6oB1 VAL 90 HG23 -0.05 -0.02 -0.39 -0.04 0.95 0.45 1i6oB1 GLU 91 H -0.21 0.34 0.36 -0.55 8.60 8.55 1i6oB1 GLU 91 HA -0.20 0.35 0.84 -0.75 4.29 4.52 1i6oB1 GLU 91 HB2 -0.28 -0.03 0.17 -0.04 2.09 1.91 1i6oB1 GLU 91 HB3 -0.37 -0.08 0.11 -0.04 1.99 1.60 1i6oB1 GLU 91 HG2 -0.12 0.05 0.08 -0.04 2.34 2.30 1i6oB1 GLU 91 HG3 -0.15 0.08 0.12 -0.04 2.34 2.35 1i6oB1 HIS 92 H -0.13 0.37 0.27 -0.55 8.41 8.37 1i6oB1 HIS 92 HA 0.04 0.30 1.10 -0.75 4.63 5.31 1i6oB1 HIS 92 HB2 0.05 -0.04 0.08 -0.04 3.26 3.32 1i6oB1 HIS 92 HB3 0.28 -0.03 -0.02 -0.04 3.20 3.38 1i6oB1 HIS 92 HD2 -0.30 0.02 -0.07 -0.04 6.97 6.57 1i6oB1 HIS 92 HE1 0.18 -0.04 -0.07 -0.04 7.75 7.78 1i6oB1 ILE 93 H 0.09 0.78 0.42 -0.55 8.25 8.99 1i6oB1 ILE 93 HA 0.08 0.17 1.08 -0.75 4.18 4.75 1i6oB1 ILE 93 HB -0.04 -0.04 0.08 -0.04 1.89 1.86 1i6oB1 ILE 93 HG12 0.02 0.01 -0.17 -0.04 1.49 1.30 1i6oB1 ILE 93 HG13 -0.03 0.03 -0.45 -0.04 1.21 0.72 1i6oB1 ILE 93 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.67 1i6oB1 ILE 93 HD13 -0.09 -0.00 -0.17 -0.04 0.88 0.58 1i6oB1 ILE 94 H -0.07 0.77 0.36 -0.55 8.25 8.76 1i6oB1 ILE 94 HA -0.38 0.19 1.16 -0.75 4.18 4.39 1i6oB1 ILE 94 HB -0.63 -0.05 0.10 -0.04 1.89 1.27 1i6oB1 ILE 94 HG12 -0.81 0.01 -0.18 -0.04 1.49 0.47 1i6oB1 ILE 94 HG13 -0.09 -0.03 -0.32 -0.04 1.21 0.73 1i6oB1 ILE 94 HG23 -1.28 -0.02 -0.27 -0.04 0.93 -0.68 1i6oB1 ILE 94 HD13 -0.38 0.00 -0.13 -0.04 0.88 0.33 1i6oB1 ILE 95 H -0.31 0.76 0.38 -0.55 8.25 8.52 1i6oB1 ILE 95 HA -0.26 0.24 0.97 -0.75 4.18 4.37 1i6oB1 ILE 95 HB -0.10 0.00 0.31 -0.04 1.89 2.07 1i6oB1 ILE 95 HG12 -0.09 -0.01 -0.10 -0.04 1.49 1.25 1i6oB1 ILE 95 HG13 -0.10 0.02 -0.08 -0.04 1.21 1.00 1i6oB1 ILE 95 HG23 -0.05 -0.01 -0.04 -0.04 0.93 0.79 1i6oB1 ILE 95 HD13 -0.03 -0.01 -0.21 -0.04 0.88 0.59 1i6oB1 CYS 96 H -0.40 0.59 0.26 -0.55 8.50 8.41 1i6oB1 CYS 96 HA -0.05 0.29 1.09 -0.75 4.58 5.16 1i6oB1 CYS 96 HB2 -0.90 -0.02 -0.19 -0.04 2.97 1.82 1i6oB1 CYS 96 HB3 -0.23 -0.09 0.06 -0.04 2.97 2.67 1i6oB1 GLY 97 H 0.02 0.64 0.34 -0.55 8.43 8.89 1i6oB1 GLY 97 HA2 0.09 0.03 0.86 -0.51 4.01 4.48 1i6oB1 GLY 97 HA3 -0.04 0.12 0.39 -0.51 4.01 3.98 1i6oB1 HIS 98 H -0.17 0.20 0.22 -0.55 8.41 8.11 1i6oB1 HIS 98 HA -0.66 0.11 0.85 -0.75 4.63 4.18 1i6oB1 HIS 98 HB2 -0.73 0.12 0.04 -0.04 3.26 2.66 1i6oB1 HIS 98 HB3 -0.91 0.08 -0.17 -0.04 3.20 2.16 1i6oB1 HIS 98 HD2 -0.07 0.01 0.06 -0.04 6.97 6.92 1i6oB1 HIS 98 HE1 -0.03 0.03 -0.07 -0.04 7.75 7.64 1i6oB1 TYR 99 H -0.44 0.50 0.27 -0.55 8.29 8.06 1i6oB1 TYR 99 HA -0.14 0.03 0.55 -0.75 4.56 4.25 1i6oB1 TYR 99 HB2 -0.07 -0.06 0.14 -0.04 3.06 3.02 1i6oB1 TYR 99 HB3 -0.05 0.02 0.06 -0.04 2.98 2.96 1i6oB1 TYR 99 HD2 -0.02 -0.08 -0.13 -0.04 7.15 6.88 1i6oB1 TYR 99 HE2 0.02 0.12 -0.14 -0.04 6.85 6.81 1i6oB1 GLY 100 H -0.03 0.15 0.16 -0.55 8.43 8.17 1i6oB1 GLY 100 HA2 -0.03 0.04 0.30 -0.51 4.01 3.81 1i6oB1 GLY 100 HA3 -0.04 0.18 0.71 -0.51 4.01 4.35 1i6oB1 CYS 101 H -0.41 0.29 -0.07 -0.55 8.50 7.76 1i6oB1 CYS 101 HA -0.27 0.01 0.37 -0.75 4.58 3.94 1i6oB1 CYS 101 HB2 -0.96 0.19 0.22 -0.04 2.97 2.38 1i6oB1 CYS 101 HB3 -0.28 0.03 0.22 -0.04 2.97 2.91 1i6oB1 GLY 102 H 0.03 0.15 0.22 -0.55 8.43 8.28 1i6oB1 GLY 102 HA2 -0.02 0.17 0.40 -0.51 4.01 4.05 1i6oB1 GLY 102 HA3 0.01 0.09 0.35 -0.51 4.01 3.95 1i6oB1 GLY 103 H 0.02 -0.01 -0.16 -0.55 8.43 7.73 1i6oB1 GLY 103 HA2 0.03 0.13 0.35 -0.51 4.01 4.01 1i6oB1 GLY 103 HA3 0.05 0.00 0.20 -0.51 4.01 3.76 1i6oB1 VAL 104 H -0.03 0.04 -0.15 -0.55 8.24 7.55 1i6oB1 VAL 104 HA -0.03 0.10 0.36 -0.75 4.13 3.80 1i6oB1 VAL 104 HB -0.07 0.06 0.08 -0.04 2.12 2.14 1i6oB1 VAL 104 HG13 -0.03 0.03 -0.11 -0.04 0.97 0.82 1i6oB1 VAL 104 HG23 -0.04 -0.01 0.06 -0.04 0.95 0.92 1i6oB1 GLN 105 H -0.06 0.41 -0.31 -0.55 8.47 7.96 1i6oB1 GLN 105 HA -0.12 0.03 0.40 -0.75 4.36 3.92 1i6oB1 GLN 105 HB2 -0.05 0.04 0.01 -0.04 2.15 2.10 1i6oB1 GLN 105 HB3 -0.05 0.09 0.05 -0.04 2.02 2.07 1i6oB1 GLN 105 HG2 -0.06 -0.01 -0.05 -0.04 2.40 2.23 1i6oB1 GLN 105 HG3 -0.06 -0.04 0.04 -0.04 2.39 2.29 1i6oB1 GLN 105 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.91 1i6oB1 GLN 105 HE22 -0.03 -0.00 -0.04 -0.04 7.69 7.58 1i6oB1 ALA 106 H -0.05 0.48 -0.18 -0.55 8.40 8.10 1i6oB1 ALA 106 HA -0.06 0.03 0.44 -0.75 4.34 4.00 1i6oB1 ALA 106 HB3 -0.02 0.01 0.08 -0.04 1.41 1.43 1i6oB1 ALA 107 H -0.08 0.36 -0.31 -0.55 8.40 7.82 1i6oB1 ALA 107 HA -0.10 0.02 0.39 -0.75 4.34 3.89 1i6oB1 ALA 107 HB3 -0.10 0.02 0.06 -0.04 1.41 1.35 1i6oB1 VAL 108 H -0.27 0.25 -0.25 -0.55 8.24 7.43 1i6oB1 VAL 108 HA -0.72 0.10 0.52 -0.75 4.13 3.28 1i6oB1 VAL 108 HB -0.38 -0.03 0.19 -0.04 2.12 1.86 1i6oB1 VAL 108 HG13 -0.76 -0.00 -0.14 -0.04 0.97 0.04 1i6oB1 VAL 108 HG23 -0.89 0.02 -0.01 -0.04 0.95 0.04 1i6oB1 GLU 109 H -0.20 0.40 0.12 -0.55 8.60 8.38 1i6oB1 GLU 109 HA -0.11 -0.00 0.34 -0.75 4.29 3.76 1i6oB1 GLU 109 HB2 -0.09 0.08 0.11 -0.04 2.09 2.15 1i6oB1 GLU 109 HB3 -0.06 -0.04 -0.02 -0.04 1.99 1.83 1i6oB1 GLU 109 HG2 -0.05 -0.01 0.04 -0.04 2.34 2.28 1i6oB1 GLU 109 HG3 -0.10 -0.04 0.09 -0.04 2.34 2.25 1i6oB1 ASN 110 H -0.13 0.16 -0.76 -0.55 8.53 7.26 1i6oB1 ASN 110 HA -0.07 0.16 0.31 -0.75 4.76 4.40 1i6oB1 ASN 110 HB2 -0.11 0.18 -0.09 -0.04 2.88 2.82 1i6oB1 ASN 110 HB3 -0.06 0.06 -0.10 -0.04 2.79 2.66 1i6oB1 ASN 110 HD21 -0.01 -0.10 0.03 -0.04 7.03 6.91 1i6oB1 ASN 110 HD22 -0.01 0.02 0.06 -0.04 7.74 7.77 1i6oB1 PRO 111 HA -0.02 0.13 0.48 -0.51 4.44 4.52 1i6oB1 PRO 111 HB2 -0.02 -0.01 -0.05 -0.04 2.28 2.16 1i6oB1 PRO 111 HB3 -0.02 0.05 0.01 -0.04 2.02 2.02 1i6oB1 PRO 111 HG2 -0.02 -0.08 -0.09 -0.04 2.03 1.79 1i6oB1 PRO 111 HG3 -0.03 0.01 -0.03 -0.04 2.03 1.94 1i6oB1 PRO 111 HD2 -0.05 0.21 0.17 -0.04 3.68 3.96 1i6oB1 PRO 111 HD3 -0.05 0.06 -0.20 -0.04 3.65 3.41 1i6oB1 GLU 112 H -0.01 0.16 0.08 -0.55 8.60 8.28 1i6oB1 GLU 112 HA -0.00 0.12 0.67 -0.75 4.29 4.32 1i6oB1 GLU 112 HB2 -0.00 0.00 0.22 -0.04 2.09 2.27 1i6oB1 GLU 112 HB3 -0.00 -0.03 0.10 -0.04 1.99 2.02 1i6oB1 GLU 112 HG2 0.00 0.04 0.01 -0.04 2.34 2.34 1i6oB1 GLU 112 HG3 -0.00 0.04 0.03 -0.04 2.34 2.36 1i6oB1 LEU 113 H -0.00 0.36 0.01 -0.55 8.37 8.19 1i6oB1 LEU 113 HA -0.01 0.18 0.58 -0.75 4.35 4.35 1i6oB1 LEU 113 HB2 0.00 -0.03 -0.04 -0.04 1.64 1.53 1i6oB1 LEU 113 HB3 -0.00 -0.06 -0.00 -0.04 1.64 1.54 1i6oB1 LEU 113 HG -0.01 0.14 -0.22 -0.04 1.64 1.51 1i6oB1 LEU 113 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 1i6oB1 LEU 113 HD23 -0.01 0.01 -0.15 -0.04 0.89 0.70 1i6oB1 GLY 114 H 0.00 0.13 -0.05 -0.55 8.43 7.96 1i6oB1 GLY 114 HA2 0.00 0.11 0.23 -0.51 4.01 3.85 1i6oB1 GLY 114 HA3 0.00 0.22 0.92 -0.51 4.01 4.64 1i6oB1 LEU 115 H 0.00 0.23 0.15 -0.55 8.37 8.21 1i6oB1 LEU 115 HA 0.02 0.09 0.35 -0.75 4.35 4.06 1i6oB1 LEU 115 HB2 0.00 0.06 0.16 -0.04 1.64 1.83 1i6oB1 LEU 115 HB3 -0.00 -0.01 0.10 -0.04 1.64 1.69 1i6oB1 LEU 115 HG 0.03 -0.05 -0.18 -0.04 1.64 1.39 1i6oB1 LEU 115 HD13 0.03 0.01 0.06 -0.04 0.93 0.99 1i6oB1 LEU 115 HD23 -0.01 0.02 -0.00 -0.04 0.89 0.86 1i6oB1 ILE 116 H 0.01 0.16 -0.33 -0.55 8.25 7.54 1i6oB1 ILE 116 HA 0.05 0.02 0.36 -0.75 4.18 3.85 1i6oB1 ILE 116 HB -0.02 0.03 0.03 -0.04 1.89 1.89 1i6oB1 ILE 116 HG12 0.01 0.03 -0.06 -0.04 1.49 1.42 1i6oB1 ILE 116 HG13 0.08 0.00 -0.15 -0.04 1.21 1.10 1i6oB1 ILE 116 HG23 0.01 0.03 -0.24 -0.04 0.93 0.69 1i6oB1 ILE 116 HD13 -0.05 -0.02 0.06 -0.04 0.88 0.83 1i6oB1 ASN 117 H 0.03 0.56 -0.31 -0.55 8.53 8.27 1i6oB1 ASN 117 HA 0.04 0.04 0.34 -0.75 4.76 4.42 1i6oB1 ASN 117 HB2 0.02 0.12 0.09 -0.04 2.88 3.07 1i6oB1 ASN 117 HB3 0.01 0.06 0.03 -0.04 2.79 2.84 1i6oB1 ASN 117 HD21 -0.01 0.14 -0.01 -0.04 7.03 7.11 1i6oB1 ASN 117 HD22 0.00 -0.04 -0.02 -0.04 7.74 7.64 1i6oB1 ASN 118 H 0.08 0.47 -0.27 -0.55 8.53 8.26 1i6oB1 ASN 118 HA 0.03 0.10 0.48 -0.75 4.76 4.62 1i6oB1 ASN 118 HB2 0.12 0.05 0.16 -0.04 2.88 3.17 1i6oB1 ASN 118 HB3 0.08 -0.01 0.01 -0.04 2.79 2.83 1i6oB1 ASN 118 HD21 0.04 -0.04 0.02 -0.04 7.03 7.00 1i6oB1 ASN 118 HD22 0.06 0.14 0.16 -0.04 7.74 8.05 1i6oB1 TRP 119 H 0.31 0.20 -0.05 -0.55 7.97 7.88 1i6oB1 TRP 119 HA 0.16 0.04 0.42 -0.75 4.62 4.48 1i6oB1 TRP 119 HB2 0.04 -0.03 0.13 -0.04 3.23 3.34 1i6oB1 TRP 119 HB3 0.03 0.15 0.16 -0.04 3.23 3.53 1i6oB1 TRP 119 HD1 0.03 0.02 -0.16 -0.04 7.22 7.06 1i6oB1 TRP 119 HE1 0.02 0.34 0.00 -0.04 10.20 10.52 1i6oB1 TRP 119 HE3 0.05 0.04 0.02 -0.04 7.59 7.66 1i6oB1 TRP 119 HZ2 0.03 -0.03 -0.06 -0.04 7.44 7.35 1i6oB1 TRP 119 HZ3 0.02 -0.00 0.01 -0.04 7.13 7.11 1i6oB1 TRP 119 HH2 0.03 -0.03 -0.00 -0.04 7.19 7.14 1i6oB1 LEU 120 H 0.20 0.41 -0.27 -0.55 8.37 8.17 1i6oB1 LEU 120 HA 0.09 0.02 0.41 -0.75 4.35 4.11 1i6oB1 LEU 120 HB2 0.04 0.14 0.03 -0.04 1.64 1.82 1i6oB1 LEU 120 HB3 0.01 -0.02 0.04 -0.04 1.64 1.63 1i6oB1 LEU 120 HG 0.17 0.17 -0.05 -0.04 1.64 1.88 1i6oB1 LEU 120 HD13 0.03 -0.01 -0.19 -0.04 0.93 0.71 1i6oB1 LEU 120 HD23 0.17 -0.01 -0.11 -0.04 0.89 0.90 1i6oB1 LEU 121 H -0.03 0.43 -0.42 -0.55 8.37 7.80 1i6oB1 LEU 121 HA -0.09 0.06 0.46 -0.75 4.35 4.03 1i6oB1 LEU 121 HB2 -0.19 0.19 0.13 -0.04 1.64 1.72 1i6oB1 LEU 121 HB3 -0.14 -0.05 0.06 -0.04 1.64 1.47 1i6oB1 LEU 121 HG -0.04 0.30 0.16 -0.04 1.64 2.01 1i6oB1 LEU 121 HD13 -0.04 -0.02 0.04 -0.04 0.93 0.87 1i6oB1 LEU 121 HD23 -0.04 -0.01 0.04 -0.04 0.89 0.83 1i6oB1 HIS 122 H -0.13 0.39 -0.38 -0.55 8.41 7.75 1i6oB1 HIS 122 HA -0.09 0.07 0.46 -0.75 4.63 4.32 1i6oB1 HIS 122 HB2 -0.32 0.13 0.08 -0.04 3.26 3.11 1i6oB1 HIS 122 HB3 -0.22 -0.02 0.02 -0.04 3.20 2.94 1i6oB1 HIS 122 HD2 -0.45 0.12 0.13 -0.04 6.97 6.73 1i6oB1 HIS 122 HE1 -0.09 -0.01 -0.01 -0.04 7.75 7.60 1i6oB1 ILE 123 H -0.02 0.39 -0.29 -0.55 8.25 7.78 1i6oB1 ILE 123 HA 0.03 0.13 0.60 -0.75 4.18 4.19 1i6oB1 ILE 123 HB -0.02 0.18 0.13 -0.04 1.89 2.14 1i6oB1 ILE 123 HG12 0.01 0.05 -0.05 -0.04 1.49 1.46 1i6oB1 ILE 123 HG13 -0.01 -0.03 -0.04 -0.04 1.21 1.08 1i6oB1 ILE 123 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.82 1i6oB1 ILE 123 HD13 0.05 -0.02 -0.10 -0.04 0.88 0.77 1i6oB1 ARG 124 H -0.07 0.34 -0.03 -0.55 8.46 8.14 1i6oB1 ARG 124 HA -0.12 0.05 0.43 -0.75 4.34 3.95 1i6oB1 ARG 124 HB2 -0.14 0.04 0.18 -0.04 1.90 1.94 1i6oB1 ARG 124 HB3 -0.35 -0.01 0.03 -0.04 1.80 1.43 1i6oB1 ARG 124 HG2 -0.31 0.07 0.04 -0.04 1.67 1.43 1i6oB1 ARG 124 HG3 -0.16 -0.07 0.06 -0.04 1.67 1.46 1i6oB1 ARG 124 HD2 -0.13 0.14 0.10 -0.04 3.22 3.28 1i6oB1 ARG 124 HD3 -0.11 -0.10 0.03 -0.04 3.22 3.01 1i6oB1 ASP 125 H -0.03 0.36 -0.40 -0.55 8.40 7.78 1i6oB1 ASP 125 HA 0.08 0.04 0.41 -0.75 4.63 4.41 1i6oB1 ASP 125 HB2 0.04 0.15 0.07 -0.04 2.71 2.93 1i6oB1 ASP 125 HB3 0.07 -0.03 0.01 -0.04 2.70 2.71 1i6oB1 ILE 126 H 0.08 0.24 -0.45 -0.55 8.25 7.58 1i6oB1 ILE 126 HA 0.16 0.06 0.44 -0.75 4.18 4.08 1i6oB1 ILE 126 HB 0.15 0.14 0.13 -0.04 1.89 2.26 1i6oB1 ILE 126 HG12 0.13 -0.02 -0.00 -0.04 1.49 1.57 1i6oB1 ILE 126 HG13 0.08 0.16 0.13 -0.04 1.21 1.53 1i6oB1 ILE 126 HG23 0.25 -0.00 -0.19 -0.04 0.93 0.95 1i6oB1 ILE 126 HD13 0.07 -0.01 -0.01 -0.04 0.88 0.89 1i6oB1 TRP 127 H 0.24 0.43 -0.09 -0.55 7.97 8.00 1i6oB1 TRP 127 HA 0.05 -0.01 0.31 -0.75 4.62 4.22 1i6oB1 TRP 127 HB2 -0.09 -0.03 0.06 -0.04 3.23 3.14 1i6oB1 TRP 127 HB3 -0.29 0.15 0.16 -0.04 3.23 3.21 1i6oB1 TRP 127 HD1 -0.43 0.03 -0.11 -0.04 7.22 6.67 1i6oB1 TRP 127 HE1 0.13 0.01 -0.06 -0.04 10.20 10.24 1i6oB1 TRP 127 HE3 0.01 -0.02 -0.02 -0.04 7.59 7.51 1i6oB1 TRP 127 HZ2 0.05 0.01 -0.05 -0.04 7.44 7.41 1i6oB1 TRP 127 HZ3 0.02 -0.03 -0.14 -0.04 7.13 6.94 1i6oB1 TRP 127 HH2 0.03 -0.03 -0.05 -0.04 7.19 7.10 1i6oB1 PHE 128 H 0.16 0.48 -0.32 -0.55 8.34 8.11 1i6oB1 PHE 128 HA -0.10 0.03 0.46 -0.75 4.62 4.26 1i6oB1 PHE 128 HB2 0.07 0.10 0.14 -0.04 3.15 3.43 1i6oB1 PHE 128 HB3 0.02 -0.04 -0.02 -0.04 3.06 2.97 1i6oB1 PHE 128 HD2 0.06 -0.01 -0.07 -0.04 7.28 7.22 1i6oB1 PHE 128 HE2 0.20 -0.02 -0.03 -0.04 7.38 7.49 1i6oB1 PHE 128 HZ 0.13 -0.00 -0.01 -0.04 7.32 7.40 1i6oB1 LYS 129 H 0.14 0.58 -0.05 -0.55 8.42 8.53 1i6oB1 LYS 129 HA -0.04 -0.03 0.39 -0.75 4.32 3.89 1i6oB1 LYS 129 HB2 -0.01 0.04 0.17 -0.04 1.87 2.03 1i6oB1 LYS 129 HB3 -0.06 0.08 0.20 -0.04 1.79 1.97 1i6oB1 LYS 129 HG2 -0.76 -0.00 -0.24 -0.04 1.46 0.42 1i6oB1 LYS 129 HG3 -0.17 -0.05 0.07 -0.04 1.46 1.26 1i6oB1 LYS 129 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 1i6oB1 LYS 129 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.61 1i6oB1 LYS 129 HE2 -0.11 0.01 -0.03 -0.04 2.99 2.82 1i6oB1 LYS 129 HE3 -0.03 -0.03 0.00 -0.04 2.99 2.89 1i6oB1 HIS 130 H 0.05 0.52 -0.47 -0.55 8.41 7.97 1i6oB1 HIS 130 HA -0.04 0.12 0.86 -0.75 4.63 4.82 1i6oB1 HIS 130 HB2 -0.05 0.10 0.06 -0.04 3.26 3.34 1i6oB1 HIS 130 HB3 -0.06 -0.12 0.18 -0.04 3.20 3.16 1i6oB1 HIS 130 HD2 0.06 0.11 -0.01 -0.04 6.97 7.08 1i6oB1 HIS 130 HE1 -0.02 -0.00 -0.02 -0.04 7.75 7.66 1i6oB1 SER 131 H -0.06 0.66 -0.29 -0.55 8.46 8.22 1i6oB1 SER 131 HA -0.32 0.08 0.41 -0.75 4.49 3.91 1i6oB1 SER 131 HB2 -0.13 -0.08 0.08 -0.04 3.95 3.78 1i6oB1 SER 131 HB3 -0.09 0.07 0.22 -0.04 3.93 4.09 1i6oB1 SER 132 H -0.06 0.14 -0.30 -0.55 8.46 7.69 1i6oB1 SER 132 HA -0.06 0.11 0.52 -0.75 4.49 4.30 1i6oB1 SER 132 HB2 -0.03 -0.00 0.07 -0.04 3.95 3.95 1i6oB1 SER 132 HB3 -0.03 0.05 -0.01 -0.04 3.93 3.89 1i6oB1 LEU 133 H -0.02 0.11 -0.11 -0.55 8.37 7.80 1i6oB1 LEU 133 HA -0.03 0.14 0.46 -0.75 4.35 4.17 1i6oB1 LEU 133 HB2 0.01 -0.02 0.08 -0.04 1.64 1.67 1i6oB1 LEU 133 HB3 0.01 0.05 0.13 -0.04 1.64 1.79 1i6oB1 LEU 133 HG -0.04 -0.02 -0.28 -0.04 1.64 1.26 1i6oB1 LEU 133 HD13 -0.03 0.03 -0.07 -0.04 0.93 0.82 1i6oB1 LEU 133 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.68 1i6oB1 LEU 134 H -0.12 0.53 -0.08 -0.55 8.37 8.15 1i6oB1 LEU 134 HA -0.09 0.06 0.40 -0.75 4.35 3.97 1i6oB1 LEU 134 HB2 -0.48 0.08 0.04 -0.04 1.64 1.24 1i6oB1 LEU 134 HB3 -0.45 -0.10 -0.01 -0.04 1.64 1.04 1i6oB1 LEU 134 HG -0.12 0.07 0.00 -0.04 1.64 1.55 1i6oB1 LEU 134 HD13 -0.52 0.02 -0.06 -0.04 0.93 0.33 1i6oB1 LEU 134 HD23 0.01 -0.03 -0.04 -0.04 0.89 0.79 1i6oB1 GLY 135 H -0.13 0.31 -0.39 -0.55 8.43 7.68 1i6oB1 GLY 135 HA2 -0.07 -0.02 0.47 -0.51 4.01 3.89 1i6oB1 GLY 135 HA3 -0.08 0.07 0.31 -0.51 4.01 3.80 1i6oB1 GLU 136 H -0.05 0.34 -0.43 -0.55 8.60 7.92 1i6oB1 GLU 136 HA -0.02 0.05 0.47 -0.75 4.29 4.04 1i6oB1 GLU 136 HB2 -0.03 0.13 0.15 -0.04 2.09 2.30 1i6oB1 GLU 136 HB3 -0.02 -0.05 0.09 -0.04 1.99 1.97 1i6oB1 GLU 136 HG2 -0.02 -0.10 -0.00 -0.04 2.34 2.18 1i6oB1 GLU 136 HG3 -0.03 0.09 0.06 -0.04 2.34 2.41 1i6oB1 PRO 138 HA 0.02 -0.07 0.27 -0.51 4.44 4.14 1i6oB1 PRO 138 HB2 0.01 -0.13 -0.05 -0.04 2.28 2.07 1i6oB1 PRO 138 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 1i6oB1 PRO 138 HG2 0.01 -0.13 0.03 -0.04 2.03 1.90 1i6oB1 PRO 138 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 1i6oB1 PRO 138 HD2 0.00 0.07 0.03 -0.04 3.68 3.74 1i6oB1 PRO 138 HD3 0.00 0.06 0.30 -0.04 3.65 3.98 1i6oB1 GLN 139 H 0.03 0.17 0.12 -0.55 8.47 8.25 1i6oB1 GLN 139 HA 0.08 0.14 0.43 -0.75 4.36 4.25 1i6oB1 GLN 139 HB2 0.05 0.08 0.17 -0.04 2.15 2.42 1i6oB1 GLN 139 HB3 0.04 -0.04 0.15 -0.04 2.02 2.13 1i6oB1 GLN 139 HG2 0.06 -0.03 -0.20 -0.04 2.40 2.18 1i6oB1 GLN 139 HG3 0.10 0.01 0.06 -0.04 2.39 2.52 1i6oB1 GLN 139 HE21 0.04 0.02 -0.00 -0.04 6.97 6.99 1i6oB1 GLN 139 HE22 0.04 -0.03 -0.03 -0.04 7.69 7.62 1i6oB1 GLU 140 H 0.03 0.13 -0.18 -0.55 8.60 8.03 1i6oB1 GLU 140 HA 0.04 0.07 0.46 -0.75 4.29 4.11 1i6oB1 GLU 140 HB2 0.02 0.00 0.18 -0.04 2.09 2.25 1i6oB1 GLU 140 HB3 0.02 -0.00 0.09 -0.04 1.99 2.06 1i6oB1 GLU 140 HG2 0.01 0.06 -0.19 -0.04 2.34 2.18 1i6oB1 GLU 140 HG3 0.01 0.02 0.00 -0.04 2.34 2.33 1i6oB1 ARG 141 H 0.05 0.42 -0.65 -0.55 8.46 7.73 1i6oB1 ARG 141 HA 0.02 0.09 0.87 -0.75 4.34 4.57 1i6oB1 ARG 141 HB2 0.01 -0.07 -0.12 -0.04 1.90 1.68 1i6oB1 ARG 141 HB3 0.02 0.24 -0.03 -0.04 1.80 1.99 1i6oB1 ARG 141 HG2 -0.00 0.10 -0.02 -0.04 1.67 1.71 1i6oB1 ARG 141 HG3 0.00 -0.12 0.08 -0.04 1.67 1.59 1i6oB1 ARG 141 HD2 -0.01 -0.00 -0.05 -0.04 3.22 3.12 1i6oB1 ARG 141 HD3 -0.02 0.03 -0.01 -0.04 3.22 3.18 1i6oB1 ARG 142 H 0.10 0.37 0.14 -0.55 8.46 8.51 1i6oB1 ARG 142 HA 0.12 0.14 0.46 -0.75 4.34 4.31 1i6oB1 ARG 142 HB2 0.26 0.04 0.21 -0.04 1.90 2.37 1i6oB1 ARG 142 HB3 0.48 -0.02 0.04 -0.04 1.80 2.25 1i6oB1 ARG 142 HG2 0.06 0.17 0.07 -0.04 1.67 1.92 1i6oB1 ARG 142 HG3 0.09 0.05 0.08 -0.04 1.67 1.85 1i6oB1 ARG 142 HD2 0.20 -0.07 0.12 -0.04 3.22 3.43 1i6oB1 ARG 142 HD3 0.20 -0.03 -0.01 -0.04 3.22 3.33 1i6oB1 LEU 143 H 0.11 0.19 -0.08 -0.55 8.37 8.05 1i6oB1 LEU 143 HA 0.11 0.11 0.40 -0.75 4.35 4.22 1i6oB1 LEU 143 HB2 0.04 0.01 0.04 -0.04 1.64 1.69 1i6oB1 LEU 143 HB3 0.01 -0.07 -0.04 -0.04 1.64 1.50 1i6oB1 LEU 143 HG 0.02 0.05 0.04 -0.04 1.64 1.71 1i6oB1 LEU 143 HD13 -0.03 0.01 -0.00 -0.04 0.93 0.86 1i6oB1 LEU 143 HD23 -0.13 0.01 -0.05 -0.04 0.89 0.68 1i6oB1 ASP 144 H 0.08 0.19 -0.29 -0.55 8.40 7.83 1i6oB1 ASP 144 HA 0.26 -0.08 0.40 -0.75 4.63 4.45 1i6oB1 ASP 144 HB2 0.00 0.19 0.07 -0.04 2.71 2.93 1i6oB1 ASP 144 HB3 -0.08 0.05 -0.03 -0.04 2.70 2.60 1i6oB1 THR 145 H 0.10 0.38 -0.30 -0.55 8.28 7.91 1i6oB1 THR 145 HA 0.08 0.06 0.42 -0.75 4.39 4.19 1i6oB1 THR 145 HB 0.08 0.09 0.15 -0.04 4.32 4.60 1i6oB1 THR 145 HG23 -0.00 0.00 -0.13 -0.04 1.22 1.05 1i6oB1 LEU 146 H 0.17 0.70 -0.00 -0.55 8.37 8.69 1i6oB1 LEU 146 HA 0.13 0.06 0.37 -0.75 4.35 4.15 1i6oB1 LEU 146 HB2 0.42 0.10 0.10 -0.04 1.64 2.22 1i6oB1 LEU 146 HB3 0.16 0.03 0.15 -0.04 1.64 1.93 1i6oB1 LEU 146 HG 0.11 -0.08 -0.17 -0.04 1.64 1.47 1i6oB1 LEU 146 HD13 0.31 0.02 -0.04 -0.04 0.93 1.17 1i6oB1 LEU 146 HD23 0.12 -0.00 -0.06 -0.04 0.89 0.91 1i6oB1 CYS 147 H 0.09 0.55 -0.30 -0.55 8.50 8.29 1i6oB1 CYS 147 HA -0.01 -0.07 0.35 -0.75 4.58 4.10 1i6oB1 CYS 147 HB2 -0.01 -0.07 0.12 -0.04 2.97 2.97 1i6oB1 CYS 147 HB3 0.10 0.32 0.11 -0.04 2.97 3.47 1i6oB1 GLU 148 H 0.09 0.40 -0.40 -0.55 8.60 8.14 1i6oB1 GLU 148 HA 0.02 -0.01 0.51 -0.75 4.29 4.06 1i6oB1 GLU 148 HB2 0.06 0.15 0.14 -0.04 2.09 2.40 1i6oB1 GLU 148 HB3 0.07 -0.00 -0.02 -0.04 1.99 2.00 1i6oB1 GLU 148 HG2 0.18 -0.11 -0.07 -0.04 2.34 2.30 1i6oB1 GLU 148 HG3 0.29 0.24 0.07 -0.04 2.34 2.89 1i6oB1 LEU 149 H 0.01 0.58 0.05 -0.55 8.37 8.47 1i6oB1 LEU 149 HA -0.07 0.04 0.36 -0.75 4.35 3.93 1i6oB1 LEU 149 HB2 0.01 0.00 0.17 -0.04 1.64 1.77 1i6oB1 LEU 149 HB3 -0.15 -0.03 -0.00 -0.04 1.64 1.41 1i6oB1 LEU 149 HG -0.08 0.16 -0.04 -0.04 1.64 1.63 1i6oB1 LEU 149 HD13 -0.15 -0.03 -0.10 -0.04 0.93 0.62 1i6oB1 LEU 149 HD23 -0.45 -0.00 -0.02 -0.04 0.89 0.38 1i6oB1 ASN 150 H 0.04 0.74 -0.17 -0.55 8.53 8.60 1i6oB1 ASN 150 HA 0.06 -0.03 0.35 -0.75 4.76 4.39 1i6oB1 ASN 150 HB2 0.04 -0.02 0.05 -0.04 2.88 2.92 1i6oB1 ASN 150 HB3 0.02 0.05 0.10 -0.04 2.79 2.91 1i6oB1 ASN 150 HD21 0.03 0.22 -0.07 -0.04 7.03 7.17 1i6oB1 ASN 150 HD22 0.01 -0.09 -0.04 -0.04 7.74 7.58 1i6oB1 VAL 151 H 0.02 0.35 -0.18 -0.55 8.24 7.88 1i6oB1 VAL 151 HA 0.01 -0.02 0.22 -0.75 4.13 3.59 1i6oB1 VAL 151 HB 0.03 0.19 0.15 -0.04 2.12 2.45 1i6oB1 VAL 151 HG13 0.03 -0.00 0.11 -0.04 0.97 1.06 1i6oB1 VAL 151 HG23 -0.01 0.02 0.09 -0.04 0.95 1.01 1i6oB1 GLU 153 HA 0.19 -0.10 0.36 -0.75 4.29 3.98 1i6oB1 GLU 153 HB2 0.09 0.09 0.13 -0.04 2.09 2.36 1i6oB1 GLU 153 HB3 0.11 -0.13 0.01 -0.04 1.99 1.95 1i6oB1 GLU 153 HG2 0.18 0.31 0.09 -0.04 2.34 2.88 1i6oB1 GLU 153 HG3 0.19 -0.11 -0.01 -0.04 2.34 2.38 1i6oB1 GLN 154 H 0.05 0.73 -0.81 -0.55 8.47 7.89 1i6oB1 GLN 154 HA -0.03 -0.03 0.50 -0.75 4.36 4.05 1i6oB1 GLN 154 HB2 0.00 0.15 0.13 -0.04 2.15 2.39 1i6oB1 GLN 154 HB3 -0.02 -0.14 0.03 -0.04 2.02 1.84 1i6oB1 GLN 154 HG2 0.00 0.35 -0.10 -0.04 2.40 2.61 1i6oB1 GLN 154 HG3 -0.01 0.17 0.09 -0.04 2.39 2.60 1i6oB1 GLN 154 HE21 -0.06 -0.06 -0.11 -0.04 6.97 6.70 1i6oB1 GLN 154 HE22 -0.00 0.20 -0.04 -0.04 7.69 7.82 1i6oB1 VAL 155 H 0.06 0.70 0.31 -0.55 8.24 8.75 1i6oB1 VAL 155 HA 0.01 -0.00 0.37 -0.75 4.13 3.75 1i6oB1 VAL 155 HB 0.11 0.05 -0.01 -0.04 2.12 2.23 1i6oB1 VAL 155 HG13 0.08 -0.00 -0.24 -0.04 0.97 0.77 1i6oB1 VAL 155 HG23 0.02 0.06 -0.03 -0.04 0.95 0.97 1i6oB1 TYR 156 H 0.17 0.19 -0.35 -0.55 8.29 7.75 1i6oB1 TYR 156 HA -0.15 0.04 0.36 -0.75 4.56 4.05 1i6oB1 TYR 156 HB2 -0.22 0.02 0.09 -0.04 3.06 2.91 1i6oB1 TYR 156 HB3 -0.15 0.22 0.13 -0.04 2.98 3.14 1i6oB1 TYR 156 HD2 -0.23 0.02 -0.02 -0.04 7.15 6.88 1i6oB1 TYR 156 HE2 -0.06 -0.02 -0.03 -0.04 6.85 6.70 1i6oB1 ASN 157 H 0.06 0.59 -0.06 -0.55 8.53 8.58 1i6oB1 ASN 157 HA 0.10 -0.03 0.39 -0.75 4.76 4.47 1i6oB1 ASN 157 HB2 -0.06 0.10 0.28 -0.04 2.88 3.16 1i6oB1 ASN 157 HB3 -0.10 -0.06 0.03 -0.04 2.79 2.62 1i6oB1 ASN 157 HD21 -0.21 -0.09 -0.04 -0.04 7.03 6.65 1i6oB1 ASN 157 HD22 -0.22 0.08 0.03 -0.04 7.74 7.59 1i6oB1 LEU 158 H -0.03 0.68 -0.17 -0.55 8.37 8.29 1i6oB1 LEU 158 HA -0.07 -0.07 0.35 -0.75 4.35 3.81 1i6oB1 LEU 158 HB2 -0.06 -0.06 0.04 -0.04 1.64 1.52 1i6oB1 LEU 158 HB3 -0.05 0.18 0.13 -0.04 1.64 1.86 1i6oB1 LEU 158 HG -0.16 0.06 -0.32 -0.04 1.64 1.17 1i6oB1 LEU 158 HD13 -0.11 -0.03 -0.05 -0.04 0.93 0.70 1i6oB1 LEU 158 HD23 -0.07 -0.02 -0.11 -0.04 0.89 0.65 1i6oB1 GLY 159 H -0.10 0.50 -0.20 -0.55 8.43 8.09 1i6oB1 GLY 159 HA2 -0.27 0.01 0.36 -0.51 4.01 3.59 1i6oB1 GLY 159 HA3 -0.03 -0.02 0.27 -0.51 4.01 3.72 1i6oB1 HIS 160 H -0.19 0.39 -0.28 -0.55 8.41 7.80 1i6oB1 HIS 160 HA -0.09 0.08 0.59 -0.75 4.63 4.46 1i6oB1 HIS 160 HB2 -0.17 0.07 0.11 -0.04 3.26 3.24 1i6oB1 HIS 160 HB3 -0.17 -0.11 0.07 -0.04 3.20 2.95 1i6oB1 HIS 160 HD2 -0.93 -0.04 -0.12 -0.04 6.97 5.83 1i6oB1 HIS 160 HE1 -0.12 -0.04 -0.01 -0.04 7.75 7.53 1i6oB1 SER 161 H -0.06 0.29 -0.37 -0.55 8.46 7.77 1i6oB1 SER 161 HA -0.03 -0.04 0.41 -0.75 4.49 4.08 1i6oB1 SER 161 HB2 -0.05 -0.14 0.10 -0.04 3.95 3.82 1i6oB1 SER 161 HB3 -0.05 0.10 0.12 -0.04 3.93 4.06 1i6oB1 THR 162 H -0.05 0.08 0.18 -0.55 8.28 7.95 1i6oB1 THR 162 HA -0.04 0.14 0.37 -0.75 4.39 4.09 1i6oB1 THR 162 HB -0.04 0.00 0.05 -0.04 4.32 4.29 1i6oB1 THR 162 HG23 -0.04 0.01 0.08 -0.04 1.22 1.23 1i6oB1 ILE 163 H -0.08 -0.00 -0.40 -0.55 8.25 7.21 1i6oB1 ILE 163 HA -0.09 0.06 0.25 -0.75 4.18 3.65 1i6oB1 ILE 163 HB -0.12 0.07 -0.01 -0.04 1.89 1.79 1i6oB1 ILE 163 HG12 -0.05 0.02 -0.02 -0.04 1.49 1.40 1i6oB1 ILE 163 HG13 -0.06 -0.09 -0.01 -0.04 1.21 1.01 1i6oB1 ILE 163 HG23 -0.11 0.00 -0.06 -0.04 0.93 0.72 1i6oB1 ILE 163 HD13 -0.04 -0.03 0.02 -0.04 0.88 0.78 1i6oB1 GLN 165 HA 0.13 -0.10 0.29 -0.75 4.36 3.93 1i6oB1 GLN 165 HB2 -0.02 -0.02 0.02 -0.04 2.15 2.09 1i6oB1 GLN 165 HB3 0.05 -0.10 -0.03 -0.04 2.02 1.90 1i6oB1 GLN 165 HG2 -0.00 0.29 -0.06 -0.04 2.40 2.59 1i6oB1 GLN 165 HG3 0.02 -0.02 -0.09 -0.04 2.39 2.26 1i6oB1 GLN 165 HE21 0.22 -0.16 0.02 -0.04 6.97 7.02 1i6oB1 GLN 165 HE22 0.14 0.65 0.15 -0.04 7.69 8.60 1i6oB1 SER 166 H -0.08 0.61 -0.70 -0.55 8.46 7.74 1i6oB1 SER 166 HA -0.00 -0.02 0.44 -0.75 4.49 4.15 1i6oB1 SER 166 HB2 -0.07 0.13 0.15 -0.04 3.95 4.12 1i6oB1 SER 166 HB3 -0.03 -0.08 0.01 -0.04 3.93 3.79 1i6oB1 ALA 167 H -0.15 0.56 0.30 -0.55 8.40 8.55 1i6oB1 ALA 167 HA -0.06 0.03 0.41 -0.75 4.34 3.97 1i6oB1 ALA 167 HB3 -0.25 0.02 -0.02 -0.04 1.41 1.12 1i6oB1 TRP 168 H -0.05 0.16 -0.28 -0.55 7.97 7.26 1i6oB1 TRP 168 HA -0.03 0.23 0.44 -0.75 4.62 4.50 1i6oB1 TRP 168 HB2 -0.03 0.11 0.08 -0.04 3.23 3.35 1i6oB1 TRP 168 HB3 -0.03 -0.16 0.06 -0.04 3.23 3.07 1i6oB1 TRP 168 HD1 -0.05 0.22 -0.02 -0.04 7.22 7.33 1i6oB1 TRP 168 HE1 -0.07 0.46 -0.01 -0.04 10.20 10.55 1i6oB1 TRP 168 HE3 -0.04 0.02 -0.09 -0.04 7.59 7.43 1i6oB1 TRP 168 HZ2 -0.08 0.08 -0.28 -0.04 7.44 7.12 1i6oB1 TRP 168 HZ3 -0.10 0.05 -0.13 -0.04 7.13 6.92 1i6oB1 TRP 168 HH2 -0.08 -0.04 -0.11 -0.04 7.19 6.92 1i6oB1 LYS 169 H 0.14 0.50 -0.18 -0.55 8.42 8.32 1i6oB1 LYS 169 HA 0.08 -0.02 0.50 -0.75 4.32 4.13 1i6oB1 LYS 169 HB2 0.07 0.07 0.15 -0.04 1.87 2.12 1i6oB1 LYS 169 HB3 0.04 0.08 0.17 -0.04 1.79 2.04 1i6oB1 LYS 169 HG2 0.03 0.01 -0.08 -0.04 1.46 1.38 1i6oB1 LYS 169 HG3 0.04 -0.06 0.08 -0.04 1.46 1.48 1i6oB1 LYS 169 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.66 1i6oB1 LYS 169 HD3 0.02 0.01 -0.01 -0.04 1.68 1.65 1i6oB1 LYS 169 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 1i6oB1 LYS 169 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 1i6oB1 ARG 170 H 0.05 0.61 -0.11 -0.55 8.46 8.45 1i6oB1 ARG 170 HA 0.02 -0.01 0.43 -0.75 4.34 4.03 1i6oB1 ARG 170 HB2 0.01 0.09 0.13 -0.04 1.90 2.09 1i6oB1 ARG 170 HB3 0.00 -0.06 0.13 -0.04 1.80 1.83 1i6oB1 ARG 170 HG2 0.00 -0.09 0.05 -0.04 1.67 1.59 1i6oB1 ARG 170 HG3 -0.00 0.36 0.09 -0.04 1.67 2.08 1i6oB1 ARG 170 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.15 1i6oB1 ARG 170 HD3 -0.02 -0.07 -0.02 -0.04 3.22 3.07 1i6oB1 GLY 171 H 0.08 0.24 -0.86 -0.55 8.43 7.35 1i6oB1 GLY 171 HA2 0.05 0.03 0.28 -0.51 4.01 3.87 1i6oB1 GLY 171 HA3 0.03 0.04 0.58 -0.51 4.01 4.14 1i6oB1 GLN 172 H 0.06 0.30 -0.15 -0.55 8.47 8.14 1i6oB1 GLN 172 HA 0.01 -0.00 0.40 -0.75 4.36 4.02 1i6oB1 GLN 172 HB2 -0.01 -0.03 0.05 -0.04 2.15 2.13 1i6oB1 GLN 172 HB3 0.01 -0.07 -0.07 -0.04 2.02 1.85 1i6oB1 GLN 172 HG2 -0.03 0.09 -0.25 -0.04 2.40 2.17 1i6oB1 GLN 172 HG3 -0.03 -0.03 0.01 -0.04 2.39 2.30 1i6oB1 GLN 172 HE21 -0.09 0.46 0.06 -0.04 6.97 7.35 1i6oB1 GLN 172 HE22 -0.08 0.11 -0.11 -0.04 7.69 7.58 1i6oB1 LYS 173 H 0.01 0.11 0.16 -0.55 8.42 8.14 1i6oB1 LYS 173 HA 0.07 0.09 0.64 -0.75 4.32 4.36 1i6oB1 LYS 173 HB2 -0.02 -0.00 0.24 -0.04 1.87 2.04 1i6oB1 LYS 173 HB3 -0.02 -0.03 0.06 -0.04 1.79 1.75 1i6oB1 LYS 173 HG2 0.00 -0.01 0.04 -0.04 1.46 1.45 1i6oB1 LYS 173 HG3 0.01 0.09 0.10 -0.04 1.46 1.62 1i6oB1 LYS 173 HD2 -0.01 0.00 0.07 -0.04 1.69 1.71 1i6oB1 LYS 173 HD3 -0.01 -0.04 0.04 -0.04 1.68 1.63 1i6oB1 LYS 173 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.95 1i6oB1 LYS 173 HE3 -0.00 0.06 0.05 -0.04 2.99 3.06 1i6oB1 VAL 174 H 0.23 0.32 0.21 -0.55 8.24 8.45 1i6oB1 VAL 174 HA -0.08 0.35 0.85 -0.75 4.13 4.50 1i6oB1 VAL 174 HB 0.01 -0.09 -0.13 -0.04 2.12 1.87 1i6oB1 VAL 174 HG13 -0.10 -0.01 -0.32 -0.04 0.97 0.50 1i6oB1 VAL 174 HG23 -0.07 0.05 -0.43 -0.04 0.95 0.46 1i6oB1 THR 175 H -0.12 0.63 0.32 -0.55 8.28 8.57 1i6oB1 THR 175 HA 0.11 0.35 1.21 -0.75 4.39 5.32 1i6oB1 THR 175 HB 0.20 -0.05 0.11 -0.04 4.32 4.54 1i6oB1 THR 175 HG23 -0.17 -0.02 -0.17 -0.04 1.22 0.83 1i6oB1 ILE 176 H 0.02 0.56 0.35 -0.55 8.25 8.63 1i6oB1 ILE 176 HA -0.12 0.27 1.18 -0.75 4.18 4.75 1i6oB1 ILE 176 HB -0.04 0.01 0.04 -0.04 1.89 1.85 1i6oB1 ILE 176 HG12 0.19 0.01 0.20 -0.04 1.49 1.85 1i6oB1 ILE 176 HG13 0.04 -0.03 -0.06 -0.04 1.21 1.12 1i6oB1 ILE 176 HG23 -0.02 0.02 -0.21 -0.04 0.93 0.68 1i6oB1 ILE 176 HD13 0.11 0.02 -0.05 -0.04 0.88 0.92 1i6oB1 HIS 177 H -0.13 0.80 0.49 -0.55 8.41 9.03 1i6oB1 HIS 177 HA -0.01 0.09 0.94 -0.75 4.63 4.90 1i6oB1 HIS 177 HB2 -0.83 -0.04 0.02 -0.04 3.26 2.37 1i6oB1 HIS 177 HB3 -0.25 -0.06 -0.01 -0.04 3.20 2.84 1i6oB1 HIS 177 HD2 -0.11 0.04 -0.19 -0.04 6.97 6.67 1i6oB1 HIS 177 HE1 0.19 0.02 -0.12 -0.04 7.75 7.79 1i6oB1 GLY 178 H 0.16 0.07 0.09 -0.55 8.43 8.19 1i6oB1 GLY 178 HA2 -0.04 0.31 1.12 -0.51 4.01 4.90 1i6oB1 GLY 178 HA3 0.09 0.06 0.37 -0.51 4.01 4.01 1i6oB1 TRP 179 H 0.03 0.73 0.38 -0.55 7.97 8.56 1i6oB1 TRP 179 HA 0.02 0.21 1.18 -0.75 4.62 5.27 1i6oB1 TRP 179 HB2 -0.11 -0.02 -0.02 -0.04 3.23 3.05 1i6oB1 TRP 179 HB3 0.04 -0.02 0.08 -0.04 3.23 3.29 1i6oB1 TRP 179 HD1 0.04 0.14 -0.45 -0.04 7.22 6.91 1i6oB1 TRP 179 HE1 0.00 -0.02 -0.08 -0.04 10.20 10.06 1i6oB1 TRP 179 HE3 0.08 -0.02 -0.13 -0.04 7.59 7.48 1i6oB1 TRP 179 HZ2 -0.25 0.02 -0.08 -0.04 7.44 7.08 1i6oB1 TRP 179 HZ3 0.20 0.03 -0.10 -0.04 7.13 7.22 1i6oB1 TRP 179 HH2 -0.06 0.05 -0.08 -0.04 7.19 7.06 1i6oB1 ALA 180 H 0.22 0.44 0.37 -0.55 8.40 8.88 1i6oB1 ALA 180 HA 0.04 0.32 0.62 -0.75 4.34 4.57 1i6oB1 ALA 180 HB3 -0.22 0.01 -0.10 -0.04 1.41 1.07 1i6oB1 TYR 181 H -0.32 0.29 0.33 -0.55 8.29 8.04 1i6oB1 TYR 181 HA 0.15 0.27 0.68 -0.75 4.56 4.91 1i6oB1 TYR 181 HB2 0.09 0.01 -0.24 -0.04 3.06 2.88 1i6oB1 TYR 181 HB3 0.11 0.03 -0.39 -0.04 2.98 2.69 1i6oB1 TYR 181 HD2 0.14 0.04 -0.31 -0.04 7.15 6.99 1i6oB1 TYR 181 HE2 0.13 -0.01 -0.21 -0.04 6.85 6.71 1i6oB1 GLY 182 H 0.32 0.27 0.21 -0.55 8.43 8.69 1i6oB1 GLY 182 HA2 0.10 0.21 1.01 -0.51 4.01 4.82 1i6oB1 GLY 182 HA3 0.19 0.07 0.37 -0.51 4.01 4.12 1i6oB1 ILE 183 H -0.07 0.27 0.15 -0.55 8.25 8.06 1i6oB1 ILE 183 HA 0.15 0.15 0.53 -0.75 4.18 4.25 1i6oB1 ILE 183 HB 0.02 0.09 0.13 -0.04 1.89 2.09 1i6oB1 ILE 183 HG12 -0.03 0.04 0.02 -0.04 1.49 1.48 1i6oB1 ILE 183 HG13 -0.10 -0.03 0.13 -0.04 1.21 1.17 1i6oB1 ILE 183 HG23 0.12 0.01 -0.05 -0.04 0.93 0.97 1i6oB1 ILE 183 HD13 -0.43 0.01 -0.14 -0.04 0.88 0.28 1i6oB1 HIS 184 H -0.01 -0.03 -0.46 -0.55 8.41 7.36 1i6oB1 HIS 184 HA 0.05 0.22 0.64 -0.75 4.63 4.78 1i6oB1 HIS 184 HB2 0.05 -0.05 0.01 -0.04 3.26 3.24 1i6oB1 HIS 184 HB3 0.03 0.08 0.06 -0.04 3.20 3.33 1i6oB1 HIS 184 HD2 0.02 0.01 -0.01 -0.04 6.97 6.95 1i6oB1 HIS 184 HE1 0.03 0.03 -0.03 -0.04 7.75 7.73 1i6oB1 ASP 185 H 0.14 -0.12 -0.07 -0.55 8.40 7.80 1i6oB1 ASP 185 HA 0.07 0.23 0.61 -0.75 4.63 4.78 1i6oB1 ASP 185 HB2 0.05 0.06 0.08 -0.04 2.71 2.87 1i6oB1 ASP 185 HB3 0.08 0.11 -0.16 -0.04 2.70 2.68 1i6oB1 GLY 186 H 0.14 0.16 0.21 -0.55 8.43 8.40 1i6oB1 GLY 186 HA2 0.13 0.01 0.29 -0.51 4.01 3.93 1i6oB1 GLY 186 HA3 0.00 0.09 0.33 -0.51 4.01 3.93 1i6oB1 LEU 187 H 0.11 -0.10 -0.39 -0.55 8.37 7.44 1i6oB1 LEU 187 HA 0.00 0.19 0.69 -0.75 4.35 4.48 1i6oB1 LEU 187 HB2 0.04 0.05 -0.03 -0.04 1.64 1.65 1i6oB1 LEU 187 HB3 0.06 -0.10 0.04 -0.04 1.64 1.60 1i6oB1 LEU 187 HG -0.02 0.12 -0.12 -0.04 1.64 1.58 1i6oB1 LEU 187 HD13 -0.02 0.02 0.02 -0.04 0.93 0.91 1i6oB1 LEU 187 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 1i6oB1 LEU 188 H -0.05 0.22 0.17 -0.55 8.37 8.17 1i6oB1 LEU 188 HA 0.11 0.09 0.53 -0.75 4.35 4.33 1i6oB1 LEU 188 HB2 -0.25 0.02 0.13 -0.04 1.64 1.50 1i6oB1 LEU 188 HB3 -0.40 -0.04 -0.08 -0.04 1.64 1.09 1i6oB1 LEU 188 HG -0.02 0.10 -0.01 -0.04 1.64 1.67 1i6oB1 LEU 188 HD13 0.03 0.00 -0.09 -0.04 0.93 0.84 1i6oB1 LEU 188 HD23 0.35 -0.03 -0.16 -0.04 0.89 1.01 1i6oB1 ARG 189 H 0.07 0.92 0.49 -0.55 8.46 9.39 1i6oB1 ARG 189 HA -0.06 0.15 0.93 -0.75 4.34 4.60 1i6oB1 ARG 189 HB2 0.16 -0.04 0.11 -0.04 1.90 2.08 1i6oB1 ARG 189 HB3 0.08 0.04 -0.05 -0.04 1.80 1.83 1i6oB1 ARG 189 HG2 0.06 0.03 -0.09 -0.04 1.67 1.63 1i6oB1 ARG 189 HG3 0.14 0.09 -0.10 -0.04 1.67 1.75 1i6oB1 ARG 189 HD2 0.09 -0.03 -0.06 -0.04 3.22 3.18 1i6oB1 ARG 189 HD3 0.33 -0.09 -0.09 -0.04 3.22 3.33 1i6oB1 ASP 190 H -0.12 0.20 0.15 -0.55 8.40 8.09 1i6oB1 ASP 190 HA 0.02 0.09 0.74 -0.75 4.63 4.74 1i6oB1 ASP 190 HB2 -0.24 0.05 0.10 -0.04 2.71 2.58 1i6oB1 ASP 190 HB3 -0.02 0.05 0.20 -0.04 2.70 2.89 1i6oB1 LEU 191 H 0.26 0.59 0.39 -0.55 8.37 9.06 1i6oB1 LEU 191 HA 0.10 0.14 0.57 -0.75 4.35 4.39 1i6oB1 LEU 191 HB2 0.16 0.17 0.10 -0.04 1.64 2.03 1i6oB1 LEU 191 HB3 0.10 0.03 0.11 -0.04 1.64 1.83 1i6oB1 LEU 191 HG 0.09 -0.00 -0.04 -0.04 1.64 1.65 1i6oB1 LEU 191 HD13 0.13 -0.02 -0.24 -0.04 0.93 0.76 1i6oB1 LEU 191 HD23 0.07 0.01 -0.09 -0.04 0.89 0.85 1i6oB1 ASP 192 H 0.17 -0.04 -0.55 -0.55 8.40 7.43 1i6oB1 ASP 192 HA 0.17 -0.15 0.37 -0.75 4.63 4.27 1i6oB1 ASP 192 HB2 0.08 -0.02 0.09 -0.04 2.71 2.82 1i6oB1 ASP 192 HB3 0.08 0.03 -0.01 -0.04 2.70 2.76 1i6oB1 VAL 193 H 0.16 -0.02 -0.02 -0.55 8.24 7.81 1i6oB1 VAL 193 HA 0.10 0.28 0.64 -0.75 4.13 4.40 1i6oB1 VAL 193 HB 0.15 -0.03 0.05 -0.04 2.12 2.25 1i6oB1 VAL 193 HG13 0.09 0.11 -0.10 -0.04 0.97 1.03 1i6oB1 VAL 193 HG23 0.12 -0.03 -0.15 -0.04 0.95 0.85 1i6oB1 THR 194 H 0.13 -0.02 -0.03 -0.55 8.28 7.81 1i6oB1 THR 194 HA 0.03 0.35 0.61 -0.75 4.39 4.63 1i6oB1 THR 194 HB 0.11 -0.01 0.08 -0.04 4.32 4.47 1i6oB1 THR 194 HG23 0.04 0.02 -0.15 -0.04 1.22 1.08 1i6oB1 ALA 195 H 0.00 0.50 0.40 -0.55 8.40 8.76 1i6oB1 ALA 195 HA -0.06 0.07 0.85 -0.75 4.34 4.45 1i6oB1 ALA 195 HB3 0.09 0.03 0.04 -0.04 1.41 1.53 1i6oB1 THR 196 H -0.30 -0.04 0.21 -0.55 8.28 7.60 1i6oB1 THR 196 HA -0.03 0.42 1.06 -0.75 4.39 5.08 1i6oB1 THR 196 HB -0.11 0.08 0.14 -0.04 4.32 4.38 1i6oB1 THR 196 HG23 -0.02 0.00 -0.19 -0.04 1.22 0.96 1i6oB1 ASN 197 H -0.99 0.03 0.24 -0.55 8.53 7.27 1i6oB1 ASN 197 HA -2.47 0.27 0.45 -0.75 4.76 2.25 1i6oB1 ASN 197 HB2 -0.43 -0.04 0.23 -0.04 2.88 2.59 1i6oB1 ASN 197 HB3 -0.53 0.36 0.07 -0.04 2.79 2.64 1i6oB1 ASN 197 HD21 -0.17 -0.01 -0.01 -0.04 7.03 6.79 1i6oB1 ASN 197 HD22 -0.23 0.23 -0.10 -0.04 7.74 7.59 1i6oB1 ARG 198 H -0.30 0.27 0.16 -0.55 8.46 8.04 1i6oB1 ARG 198 HA -0.00 0.17 0.45 -0.75 4.34 4.21 1i6oB1 ARG 198 HB2 0.01 -0.01 0.11 -0.04 1.90 1.97 1i6oB1 ARG 198 HB3 0.07 0.03 0.10 -0.04 1.80 1.96 1i6oB1 ARG 198 HG2 0.20 0.07 0.07 -0.04 1.67 1.97 1i6oB1 ARG 198 HG3 0.52 0.03 0.05 -0.04 1.67 2.23 1i6oB1 ARG 198 HD2 0.25 0.16 0.07 -0.04 3.22 3.66 1i6oB1 ARG 198 HD3 0.17 -0.06 0.04 -0.04 3.22 3.33 1i6oB1 GLU 199 H -0.21 0.02 -0.30 -0.55 8.60 7.56 1i6oB1 GLU 199 HA -0.02 0.21 0.69 -0.75 4.29 4.41 1i6oB1 GLU 199 HB2 -0.10 -0.09 0.14 -0.04 2.09 1.99 1i6oB1 GLU 199 HB3 -0.04 0.06 0.02 -0.04 1.99 1.98 1i6oB1 GLU 199 HG2 -0.05 0.07 0.02 -0.04 2.34 2.33 1i6oB1 GLU 199 HG3 -0.03 0.06 -0.02 -0.04 2.34 2.31 1i6oB1 THR 200 H -0.17 0.11 0.04 -0.55 8.28 7.71 1i6oB1 THR 200 HA -0.03 0.06 0.38 -0.75 4.39 4.04 1i6oB1 THR 200 HB -0.07 0.18 0.12 -0.04 4.32 4.51 1i6oB1 THR 200 HG23 -0.09 0.02 0.06 -0.04 1.22 1.18 1i6oB1 LEU 201 H -0.17 0.23 -0.54 -0.55 8.37 7.34 1i6oB1 LEU 201 HA 0.06 0.09 0.34 -0.75 4.35 4.08 1i6oB1 LEU 201 HB2 -0.04 0.05 0.08 -0.04 1.64 1.69 1i6oB1 LEU 201 HB3 -0.01 0.03 0.02 -0.04 1.64 1.64 1i6oB1 LEU 201 HG 0.07 -0.02 -0.36 -0.04 1.64 1.29 1i6oB1 LEU 201 HD13 0.16 0.00 -0.02 -0.04 0.93 1.03 1i6oB1 LEU 201 HD23 -0.12 0.03 -0.12 -0.04 0.89 0.64 1i6oB1 GLU 202 H 0.07 0.31 -0.15 -0.55 8.60 8.29 1i6oB1 GLU 202 HA 0.34 0.06 0.45 -0.75 4.29 4.39 1i6oB1 GLU 202 HB2 0.14 0.13 0.20 -0.04 2.09 2.52 1i6oB1 GLU 202 HB3 0.12 0.00 0.12 -0.04 1.99 2.19 1i6oB1 GLU 202 HG2 0.15 -0.01 0.03 -0.04 2.34 2.48 1i6oB1 GLU 202 HG3 0.21 -0.05 0.02 -0.04 2.34 2.48 1i6oB1 GLN 203 H 0.09 0.39 -0.09 -0.55 8.47 8.31 1i6oB1 GLN 203 HA 0.13 0.05 0.45 -0.75 4.36 4.24 1i6oB1 GLN 203 HB2 0.07 0.00 0.11 -0.04 2.15 2.29 1i6oB1 GLN 203 HB3 0.17 -0.00 -0.00 -0.04 2.02 2.14 1i6oB1 GLN 203 HG2 0.08 -0.00 0.00 -0.04 2.40 2.44 1i6oB1 GLN 203 HG3 0.06 0.12 0.04 -0.04 2.39 2.56 1i6oB1 GLN 203 HE21 0.03 -0.00 -0.03 -0.04 6.97 6.92 1i6oB1 GLN 203 HE22 0.05 0.01 -0.02 -0.04 7.69 7.69 1i6oB1 ARG 204 H 0.09 0.61 -0.00 -0.55 8.46 8.61 1i6oB1 ARG 204 HA 0.10 0.00 0.38 -0.75 4.34 4.07 1i6oB1 ARG 204 HB2 0.09 0.22 0.03 -0.04 1.90 2.20 1i6oB1 ARG 204 HB3 0.09 -0.11 -0.14 -0.04 1.80 1.60 1i6oB1 ARG 204 HG2 0.02 -0.14 0.09 -0.04 1.67 1.60 1i6oB1 ARG 204 HG3 0.03 0.28 0.02 -0.04 1.67 1.96 1i6oB1 ARG 204 HD2 0.01 -0.06 -0.01 -0.04 3.22 3.12 1i6oB1 ARG 204 HD3 0.05 -0.09 -0.11 -0.04 3.22 3.03 1i6oB1 TYR 205 H 0.22 0.34 -0.56 -0.55 8.29 7.74 1i6oB1 TYR 205 HA -0.00 0.05 0.49 -0.75 4.56 4.34 1i6oB1 TYR 205 HB2 0.04 0.07 0.12 -0.04 3.06 3.25 1i6oB1 TYR 205 HB3 -0.03 0.12 0.22 -0.04 2.98 3.25 1i6oB1 TYR 205 HD2 -0.22 0.01 0.01 -0.04 7.15 6.90 1i6oB1 TYR 205 HE2 -0.20 0.04 0.00 -0.04 6.85 6.65 1i6oB1 ARG 206 H 0.09 0.56 0.09 -0.55 8.46 8.65 1i6oB1 ARG 206 HA -0.29 -0.01 0.42 -0.75 4.34 3.69 1i6oB1 ARG 206 HB2 0.03 0.04 0.19 -0.04 1.90 2.13 1i6oB1 ARG 206 HB3 -0.05 0.08 0.19 -0.04 1.80 1.98 1i6oB1 ARG 206 HG2 -0.19 -0.02 -0.10 -0.04 1.67 1.31 1i6oB1 ARG 206 HG3 -0.08 -0.03 0.08 -0.04 1.67 1.59 1i6oB1 ARG 206 HD2 -0.00 -0.00 0.02 -0.04 3.22 3.19 1i6oB1 ARG 206 HD3 -0.08 -0.01 -0.00 -0.04 3.22 3.09 1i6oB1 HIS 207 H 0.06 0.67 -0.25 -0.55 8.41 8.34 1i6oB1 HIS 207 HA -0.04 -0.02 0.51 -0.75 4.63 4.32 1i6oB1 HIS 207 HB2 -0.01 0.12 0.10 -0.04 3.26 3.43 1i6oB1 HIS 207 HB3 -0.01 -0.01 -0.04 -0.04 3.20 3.10 1i6oB1 HIS 207 HD2 0.01 0.00 -0.09 -0.04 6.97 6.84 1i6oB1 HIS 207 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.66 1i6oB1 GLY 208 H 0.01 0.64 -0.03 -0.55 8.43 8.50 1i6oB1 GLY 208 HA2 0.02 0.01 0.47 -0.51 4.01 3.99 1i6oB1 GLY 208 HA3 -0.02 0.12 0.42 -0.51 4.01 4.01 1i6oB1 ILE 209 H -0.27 0.55 -0.16 -0.55 8.25 7.82 1i6oB1 ILE 209 HA -0.15 0.02 0.41 -0.75 4.18 3.71 1i6oB1 ILE 209 HB -0.29 0.09 0.12 -0.04 1.89 1.77 1i6oB1 ILE 209 HG12 -0.73 0.20 0.07 -0.04 1.49 0.98 1i6oB1 ILE 209 HG13 -0.60 -0.06 -0.00 -0.04 1.21 0.51 1i6oB1 ILE 209 HG23 -0.05 -0.03 -0.11 -0.04 0.93 0.71 1i6oB1 ILE 209 HD13 -0.18 -0.01 -0.01 -0.04 0.88 0.65 1i6oB1 SER 210 H -0.13 0.52 -0.07 -0.55 8.46 8.23 1i6oB1 SER 210 HA -0.06 -0.02 0.37 -0.75 4.49 4.03 1i6oB1 SER 210 HB2 -0.06 -0.07 0.03 -0.04 3.95 3.81 1i6oB1 SER 210 HB3 -0.12 0.08 0.17 -0.04 3.93 4.01 1i6oB1 ASN 211 H -0.01 0.64 -0.14 -0.55 8.53 8.47 1i6oB1 ASN 211 HA 0.01 -0.03 0.34 -0.75 4.76 4.32 1i6oB1 ASN 211 HB2 0.00 0.29 0.16 -0.04 2.88 3.29 1i6oB1 ASN 211 HB3 0.01 -0.08 -0.02 -0.04 2.79 2.66 1i6oB1 ASN 211 HD21 0.03 -0.05 -0.01 -0.04 7.03 6.96 1i6oB1 ASN 211 HD22 0.02 -0.03 -0.00 -0.04 7.74 7.69 1i6oB1 LEU 212 H -0.03 0.42 -0.19 -0.55 8.37 8.02 1i6oB1 LEU 212 HA -0.01 -0.05 0.44 -0.75 4.35 3.96 1i6oB1 LEU 212 HB2 -0.05 0.15 0.09 -0.04 1.64 1.78 1i6oB1 LEU 212 HB3 -0.03 -0.06 0.04 -0.04 1.64 1.55 1i6oB1 LEU 212 HG -0.03 0.27 0.12 -0.04 1.64 1.95 1i6oB1 LEU 212 HD13 -0.05 -0.03 -0.03 -0.04 0.93 0.79 1i6oB1 LEU 212 HD23 0.01 -0.04 -0.01 -0.04 0.89 0.80 1i6oB1 LYS 213 H -0.03 0.44 -0.20 -0.55 8.42 8.07 1i6oB1 LYS 213 HA -0.02 0.02 0.47 -0.75 4.32 4.03 1i6oB1 LYS 213 HB2 -0.03 -0.02 0.08 -0.04 1.87 1.86 1i6oB1 LYS 213 HB3 -0.03 0.09 0.16 -0.04 1.79 1.96 1i6oB1 LYS 213 HG2 -0.02 0.01 -0.01 -0.04 1.46 1.40 1i6oB1 LYS 213 HG3 -0.02 -0.05 0.08 -0.04 1.46 1.43 1i6oB1 LYS 213 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 1i6oB1 LYS 213 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.59 1i6oB1 LYS 213 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1i6oB1 LYS 213 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.89 1i6oB1 LEU 214 H -0.01 0.35 -0.27 -0.55 8.37 7.89 1i6oB1 LEU 214 HA -0.01 0.14 0.90 -0.75 4.35 4.63 1i6oB1 LEU 214 HB2 -0.00 0.04 0.01 -0.04 1.64 1.64 1i6oB1 LEU 214 HB3 -0.00 -0.07 0.03 -0.04 1.64 1.55 1i6oB1 LEU 214 HG -0.02 0.02 -0.18 -0.04 1.64 1.42 1i6oB1 LEU 214 HD13 -0.01 -0.03 -0.07 -0.04 0.93 0.78 1i6oB1 LEU 214 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.84 1i6oB1 LYS 215 H -0.01 0.47 0.01 -0.55 8.42 8.34 1i6oB1 LYS 215 HA -0.00 0.17 0.77 -0.75 4.32 4.50 1i6oB1 LYS 215 HB2 -0.00 0.08 0.06 -0.04 1.87 1.97 1i6oB1 LYS 215 HB3 -0.00 -0.08 0.06 -0.04 1.79 1.72 1i6oB1 LYS 215 HG2 0.00 0.02 -0.11 -0.04 1.46 1.34 1i6oB1 LYS 215 HG3 0.00 -0.07 -0.03 -0.04 1.46 1.32 1i6oB1 LYS 215 HD2 0.00 -0.06 -0.02 -0.04 1.69 1.57 1i6oB1 LYS 215 HD3 -0.00 0.22 -0.20 -0.04 1.68 1.66 1i6oB1 LYS 215 HE2 0.01 -0.01 -0.10 -0.04 2.99 2.84 1i6oB1 LYS 215 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.87