============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 8 0.840 27.882 22.764 22.081 -99.200 -91.000 TRP 9 1.040 32.429 26.174 18.091 -99.200 -91.000 TRP6 9 1.020 33.936 26.444 19.893 -99.200 -91.000 TRP 18 1.040 22.419 35.541 27.764 -99.200 -91.000 TRP6 18 1.020 21.348 37.458 26.893 -99.200 -91.000 TYR 29 0.840 35.875 38.076 29.635 -99.200 -91.000 PHE 35 1.000 36.644 33.183 15.385 -99.200 -91.000 HIS 39 0.900 34.778 46.342 27.823 -99.200 -91.000 PHE 41 1.000 30.336 40.098 30.674 -99.200 -91.000 PHE 53 1.000 28.219 35.409 15.871 -99.200 -91.000 HIS 58 0.900 35.335 31.042 26.242 -99.200 -91.000 TRP 61 1.040 44.803 23.945 27.390 -99.200 -91.000 TRP6 61 1.020 42.997 25.053 28.435 -99.200 -91.000 TYR 69 0.840 43.153 22.232 33.332 -99.200 -91.000 PHE 71 1.000 36.580 26.483 28.346 -99.200 -91.000 TRP 84 1.040 24.337 24.083 34.509 -99.200 -91.000 TRP6 84 1.020 22.311 22.881 34.657 -99.200 -91.000 TYR 89 0.840 30.237 20.207 37.258 -99.200 -91.000 PHE 93 1.000 36.540 11.628 28.776 -99.200 -91.000 HIS 118 0.900 24.521 14.487 26.979 -99.200 -91.000 PHE 119 1.000 29.279 17.642 32.737 -99.200 -91.000 PHE 131 1.000 19.117 26.195 19.350 -99.200 -91.000 PHE 138 1.000 32.886 30.525 11.453 -99.200 -91.000 TYR 146 0.840 21.874 16.902 15.837 -99.200 -91.000 PHE 158 1.000 36.664 23.176 11.389 -99.200 -91.000 TRP 168 1.040 41.869 18.185 23.274 -99.200 -91.000 TRP6 168 1.020 39.696 17.323 23.631 -99.200 -91.000 PHE 170 1.000 39.511 14.519 14.087 -99.200 -91.000 TRP 172 1.040 44.501 14.475 26.309 -99.200 -91.000 TRP6 172 1.020 42.337 14.015 27.138 -99.200 -91.000 PHE 173 1.000 37.122 13.351 23.221 -99.200 -91.000 PHE 181 1.000 30.895 12.330 31.815 -99.200 -91.000 PHE 183 1.000 29.145 14.320 36.855 -99.200 -91.000 HIS 201 0.900 29.672 35.253 44.161 -99.200 -91.000 PHE 206 1.000 32.236 22.646 45.328 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oa9A1 ALA 1 HA -0.12 -0.10 0.25 -0.75 4.34 3.61 1oa9A1 ALA 1 HB3 -0.61 0.00 0.07 -0.04 1.41 0.83 1oa9A1 ASN 2 H 0.01 0.09 0.20 -0.55 8.53 8.28 1oa9A1 ASN 2 HA 0.08 0.30 1.14 -0.75 4.76 5.53 1oa9A1 ASN 2 HB2 0.01 -0.07 0.13 -0.04 2.88 2.90 1oa9A1 ASN 2 HB3 -0.03 0.02 0.08 -0.04 2.79 2.82 1oa9A1 ASN 2 HD21 -0.01 0.02 -0.04 -0.04 7.03 6.96 1oa9A1 ASN 2 HD22 -0.01 -0.05 0.03 -0.04 7.74 7.67 1oa9A1 GLY 3 H -0.33 0.64 0.42 -0.55 8.43 8.61 1oa9A1 GLY 3 HA2 -0.10 0.05 0.73 -0.51 4.01 4.18 1oa9A1 GLY 3 HA3 -0.23 0.03 0.31 -0.51 4.01 3.61 1oa9A1 GLN 4 H -0.19 0.51 0.38 -0.55 8.47 8.63 1oa9A1 GLN 4 HA -0.36 0.17 0.96 -0.75 4.36 4.38 1oa9A1 GLN 4 HB2 -0.03 0.09 0.04 -0.04 2.15 2.22 1oa9A1 GLN 4 HB3 -0.10 0.01 0.05 -0.04 2.02 1.94 1oa9A1 GLN 4 HG2 0.08 -0.03 -0.04 -0.04 2.40 2.37 1oa9A1 GLN 4 HG3 0.03 0.01 -0.05 -0.04 2.39 2.33 1oa9A1 GLN 4 HE21 0.01 -0.07 0.05 -0.04 6.97 6.92 1oa9A1 GLN 4 HE22 0.06 -0.03 -0.07 -0.04 7.69 7.61 1oa9A1 SER 5 H 0.09 0.33 0.03 -0.55 8.46 8.36 1oa9A1 SER 5 HA -0.25 0.11 1.13 -0.75 4.49 4.72 1oa9A1 SER 5 HB2 0.25 0.11 0.24 -0.04 3.95 4.50 1oa9A1 SER 5 HB3 0.57 -0.08 -0.14 -0.04 3.93 4.24 1oa9A1 THR 6 H 0.13 0.40 0.37 -0.55 8.28 8.63 1oa9A1 THR 6 HA 0.21 0.16 0.71 -0.75 4.39 4.72 1oa9A1 THR 6 HB 0.24 -0.00 0.15 -0.04 4.32 4.67 1oa9A1 THR 6 HG23 0.28 0.01 -0.12 -0.04 1.22 1.35 1oa9A1 ARG 7 H 0.24 0.26 0.22 -0.55 8.46 8.63 1oa9A1 ARG 7 HA 0.29 0.28 0.87 -0.75 4.34 5.02 1oa9A1 ARG 7 HB2 0.23 0.02 0.05 -0.04 1.90 2.15 1oa9A1 ARG 7 HB3 0.24 0.03 -0.07 -0.04 1.80 1.96 1oa9A1 ARG 7 HG2 0.21 -0.14 0.08 -0.04 1.67 1.78 1oa9A1 ARG 7 HG3 0.22 0.13 0.04 -0.04 1.67 2.02 1oa9A1 ARG 7 HD2 0.18 -0.03 -0.02 -0.04 3.22 3.30 1oa9A1 ARG 7 HD3 0.21 0.01 -0.03 -0.04 3.22 3.37 1oa9A1 TYR 8 H 0.38 0.61 0.27 -0.55 8.29 9.00 1oa9A1 TYR 8 HA 0.19 0.20 0.28 -0.75 4.56 4.48 1oa9A1 TYR 8 HB2 0.10 0.14 -0.01 -0.04 3.06 3.25 1oa9A1 TYR 8 HB3 0.13 -0.03 -0.53 -0.04 2.98 2.51 1oa9A1 TYR 8 HD2 0.08 0.15 -0.26 -0.04 7.15 7.08 1oa9A1 TYR 8 HE2 0.00 -0.01 -0.14 -0.04 6.85 6.67 1oa9A1 TRP 9 H 0.19 0.66 -0.10 -0.55 7.97 8.17 1oa9A1 TRP 9 HA -0.52 0.04 0.42 -0.75 4.62 3.80 1oa9A1 TRP 9 HB2 -0.04 0.21 -0.43 -0.04 3.23 2.92 1oa9A1 TRP 9 HB3 0.04 -0.18 0.07 -0.04 3.23 3.13 1oa9A1 TRP 9 HD1 0.08 -0.05 -0.33 -0.04 7.22 6.89 1oa9A1 TRP 9 HE1 0.17 0.06 -0.11 -0.04 10.20 10.28 1oa9A1 TRP 9 HE3 -0.03 -0.06 -0.29 -0.04 7.59 7.17 1oa9A1 TRP 9 HZ2 0.10 0.04 -0.44 -0.04 7.44 7.11 1oa9A1 TRP 9 HZ3 0.04 0.22 -0.12 -0.04 7.13 7.23 1oa9A1 TRP 9 HH2 0.02 0.16 -0.25 -0.04 7.19 7.08 1oa9A1 ASP 10 H -0.34 0.16 0.09 -0.55 8.40 7.76 1oa9A1 ASP 10 HA 0.15 0.23 1.03 -0.75 4.63 5.29 1oa9A1 ASP 10 HB2 0.16 -0.11 0.03 -0.04 2.71 2.75 1oa9A1 ASP 10 HB3 0.22 0.62 0.21 -0.04 2.70 3.70 1oa9A1 CYS 11 H -0.39 0.14 -0.11 -0.55 8.50 7.59 1oa9A1 CYS 11 HA 0.10 0.13 0.25 -0.75 4.58 4.31 1oa9A1 CYS 11 HB2 0.15 -0.00 -0.29 -0.04 2.97 2.79 1oa9A1 CYS 11 HB3 0.28 0.08 -0.04 -0.04 2.97 3.25 1oa9A1 CYS 12 H -0.00 -0.07 -0.73 -0.55 8.50 7.15 1oa9A1 CYS 12 HA -0.05 0.02 0.35 -0.75 4.58 4.14 1oa9A1 CYS 12 HB2 0.05 -0.01 -0.13 -0.04 2.97 2.84 1oa9A1 CYS 12 HB3 -0.03 0.08 0.01 -0.04 2.97 2.99 1oa9A1 LYS 13 H -0.08 -0.04 0.15 -0.55 8.42 7.90 1oa9A1 LYS 13 HA -0.04 0.14 0.17 -0.75 4.32 3.83 1oa9A1 LYS 13 HB2 -0.12 0.12 0.01 -0.04 1.87 1.83 1oa9A1 LYS 13 HB3 0.04 -0.15 0.08 -0.04 1.79 1.72 1oa9A1 LYS 13 HG2 -0.03 0.18 -0.28 -0.04 1.46 1.29 1oa9A1 LYS 13 HG3 -0.13 0.04 -0.10 -0.04 1.46 1.24 1oa9A1 LYS 13 HD2 -0.31 -0.08 -0.21 -0.04 1.69 1.04 1oa9A1 LYS 13 HD3 -0.23 -0.13 -0.10 -0.04 1.68 1.18 1oa9A1 LYS 13 HE2 -1.12 -0.05 -0.26 -0.04 2.99 1.52 1oa9A1 LYS 13 HE3 -0.47 -0.01 -0.11 -0.04 2.99 2.36 1oa9A1 PRO 14 HA 0.08 -0.06 0.39 -0.51 4.44 4.34 1oa9A1 PRO 14 HB2 0.09 0.21 -0.00 -0.04 2.28 2.54 1oa9A1 PRO 14 HB3 0.06 -0.01 0.01 -0.04 2.02 2.04 1oa9A1 PRO 14 HG2 0.06 0.01 -0.01 -0.04 2.03 2.05 1oa9A1 PRO 14 HG3 0.10 0.18 -0.03 -0.04 2.03 2.24 1oa9A1 PRO 14 HD2 -0.01 0.10 0.09 -0.04 3.68 3.82 1oa9A1 PRO 14 HD3 0.01 0.11 0.12 -0.04 3.65 3.84 1oa9A1 SER 15 H 0.14 -0.01 0.30 -0.55 8.46 8.34 1oa9A1 SER 15 HA 0.27 0.15 0.46 -0.75 4.49 4.61 1oa9A1 SER 15 HB2 0.12 0.01 0.24 -0.04 3.95 4.27 1oa9A1 SER 15 HB3 0.16 -0.13 0.20 -0.04 3.93 4.12 1oa9A1 CYS 16 H 0.14 0.56 0.04 -0.55 8.50 8.69 1oa9A1 CYS 16 HA 0.10 0.13 0.60 -0.75 4.58 4.65 1oa9A1 CYS 16 HB2 0.09 0.15 0.12 -0.04 2.97 3.29 1oa9A1 CYS 16 HB3 0.05 -0.03 0.12 -0.04 2.97 3.07 1oa9A1 GLY 17 H 0.17 0.35 -0.77 -0.55 8.43 7.64 1oa9A1 GLY 17 HA2 0.04 0.16 0.64 -0.51 4.01 4.34 1oa9A1 GLY 17 HA3 -0.01 0.05 0.23 -0.51 4.01 3.77 1oa9A1 TRP 18 H 0.30 0.15 -0.33 -0.55 7.97 7.54 1oa9A1 TRP 18 HA 0.04 0.29 0.85 -0.75 4.62 5.05 1oa9A1 TRP 18 HB2 -0.02 0.02 0.04 -0.04 3.23 3.23 1oa9A1 TRP 18 HB3 -0.01 0.02 0.03 -0.04 3.23 3.23 1oa9A1 TRP 18 HD1 -0.01 0.05 0.02 -0.04 7.22 7.24 1oa9A1 TRP 18 HE1 -0.04 -0.09 -0.08 -0.04 10.20 9.95 1oa9A1 TRP 18 HE3 -0.00 -0.04 0.05 -0.04 7.59 7.56 1oa9A1 TRP 18 HZ2 -0.06 -0.23 0.04 -0.04 7.44 7.15 1oa9A1 TRP 18 HZ3 -0.01 -0.04 0.02 -0.04 7.13 7.06 1oa9A1 TRP 18 HH2 -0.03 -0.08 -0.05 -0.04 7.19 6.98 1oa9A1 ARG 19 H 0.18 0.12 0.09 -0.55 8.46 8.30 1oa9A1 ARG 19 HA -0.05 0.08 0.46 -0.75 4.34 4.08 1oa9A1 ARG 19 HB2 0.07 -0.01 0.04 -0.04 1.90 1.96 1oa9A1 ARG 19 HB3 -0.01 -0.01 0.07 -0.04 1.80 1.81 1oa9A1 ARG 19 HG2 -0.14 0.07 0.02 -0.04 1.67 1.57 1oa9A1 ARG 19 HG3 0.04 0.01 0.02 -0.04 1.67 1.70 1oa9A1 ARG 19 HD2 0.06 -0.06 0.01 -0.04 3.22 3.19 1oa9A1 ARG 19 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 1oa9A1 GLY 20 H -0.03 0.16 0.17 -0.55 8.43 8.19 1oa9A1 GLY 20 HA2 -0.02 0.02 0.33 -0.51 4.01 3.82 1oa9A1 GLY 20 HA3 -0.00 0.11 0.47 -0.51 4.01 4.08 1oa9A1 LYS 21 H -0.02 0.21 -0.14 -0.55 8.42 7.92 1oa9A1 LYS 21 HA -0.07 0.13 0.73 -0.75 4.32 4.36 1oa9A1 LYS 21 HB2 0.01 0.12 0.02 -0.04 1.87 1.98 1oa9A1 LYS 21 HB3 -0.03 -0.11 0.04 -0.04 1.79 1.65 1oa9A1 LYS 21 HG2 0.10 0.09 -0.32 -0.04 1.46 1.28 1oa9A1 LYS 21 HG3 0.11 0.24 0.08 -0.04 1.46 1.85 1oa9A1 LYS 21 HD2 -0.07 -0.13 -0.01 -0.04 1.69 1.44 1oa9A1 LYS 21 HD3 -0.05 0.07 -0.18 -0.04 1.68 1.48 1oa9A1 LYS 21 HE2 -0.04 0.08 0.03 -0.04 2.99 3.01 1oa9A1 LYS 21 HE3 -0.11 -0.09 -0.01 -0.04 2.99 2.73 1oa9A1 GLY 22 H -0.06 0.11 -0.08 -0.55 8.43 7.85 1oa9A1 GLY 22 HA2 -0.08 0.08 0.36 -0.51 4.01 3.85 1oa9A1 GLY 22 HA3 -0.09 0.18 0.34 -0.51 4.01 3.93 1oa9A1 PRO 23 HA -0.03 0.12 0.58 -0.51 4.44 4.60 1oa9A1 PRO 23 HB2 0.22 -0.04 0.21 -0.04 2.28 2.63 1oa9A1 PRO 23 HB3 0.08 0.04 0.12 -0.04 2.02 2.22 1oa9A1 PRO 23 HG2 -0.06 -0.14 0.24 -0.04 2.03 2.03 1oa9A1 PRO 23 HG3 0.02 0.06 0.14 -0.04 2.03 2.20 1oa9A1 PRO 23 HD2 -0.06 0.25 0.18 -0.04 3.68 4.00 1oa9A1 PRO 23 HD3 -0.04 0.13 0.20 -0.04 3.65 3.90 1oa9A1 VAL 24 H -0.20 0.36 0.16 -0.55 8.24 8.01 1oa9A1 VAL 24 HA -0.52 0.25 1.02 -0.75 4.13 4.12 1oa9A1 VAL 24 HB -0.19 -0.05 -0.05 -0.04 2.12 1.79 1oa9A1 VAL 24 HG13 -0.15 -0.03 -0.57 -0.04 0.97 0.18 1oa9A1 VAL 24 HG23 -0.17 0.02 -0.37 -0.04 0.95 0.39 1oa9A1 ASN 25 H -0.17 0.36 0.25 -0.55 8.53 8.42 1oa9A1 ASN 25 HA 0.01 0.03 0.50 -0.75 4.76 4.54 1oa9A1 ASN 25 HB2 -0.02 -0.01 0.11 -0.04 2.88 2.92 1oa9A1 ASN 25 HB3 0.00 -0.01 0.15 -0.04 2.79 2.89 1oa9A1 ASN 25 HD21 -0.04 0.13 0.00 -0.04 7.03 7.08 1oa9A1 ASN 25 HD22 -0.02 -0.07 0.01 -0.04 7.74 7.62 1oa9A1 GLN 26 H -0.19 0.17 -0.03 -0.55 8.47 7.88 1oa9A1 GLN 26 HA -0.33 0.03 0.35 -0.75 4.36 3.66 1oa9A1 GLN 26 HB2 -0.62 -0.01 0.10 -0.04 2.15 1.59 1oa9A1 GLN 26 HB3 -0.22 0.07 -0.04 -0.04 2.02 1.80 1oa9A1 GLN 26 HG2 -0.18 -0.09 -0.05 -0.04 2.40 2.04 1oa9A1 GLN 26 HG3 -0.34 0.13 -0.28 -0.04 2.39 1.85 1oa9A1 GLN 26 HE21 -1.14 -0.12 -0.02 -0.04 6.97 5.65 1oa9A1 GLN 26 HE22 -0.70 0.22 -0.08 -0.04 7.69 7.09 1oa9A1 PRO 27 HA -0.20 0.05 0.45 -0.51 4.44 4.23 1oa9A1 PRO 27 HB2 -0.13 0.10 -0.23 -0.04 2.28 1.98 1oa9A1 PRO 27 HB3 -0.16 0.04 -0.29 -0.04 2.02 1.57 1oa9A1 PRO 27 HG2 -1.30 0.09 -0.14 -0.04 2.03 0.64 1oa9A1 PRO 27 HG3 -0.38 -0.09 -0.30 -0.04 2.03 1.22 1oa9A1 PRO 27 HD2 -1.07 0.09 0.14 -0.04 3.68 2.79 1oa9A1 PRO 27 HD3 -0.41 0.01 0.01 -0.04 3.65 3.23 1oa9A1 VAL 28 H -0.05 0.43 0.15 -0.55 8.24 8.22 1oa9A1 VAL 28 HA -0.06 0.17 0.44 -0.75 4.13 3.92 1oa9A1 VAL 28 HB 0.05 -0.09 -0.14 -0.04 2.12 1.91 1oa9A1 VAL 28 HG13 0.05 0.03 -0.05 -0.04 0.97 0.96 1oa9A1 VAL 28 HG23 0.00 -0.01 0.04 -0.04 0.95 0.94 1oa9A1 TYR 29 H 0.11 0.42 0.28 -0.55 8.29 8.55 1oa9A1 TYR 29 HA 0.23 0.05 0.36 -0.75 4.56 4.45 1oa9A1 TYR 29 HB2 0.15 -0.03 0.10 -0.04 3.06 3.24 1oa9A1 TYR 29 HB3 0.01 -0.01 0.05 -0.04 2.98 3.00 1oa9A1 TYR 29 HD2 0.02 0.05 -0.09 -0.04 7.15 7.09 1oa9A1 TYR 29 HE2 0.04 -0.04 -0.14 -0.04 6.85 6.68 1oa9A1 SER 30 H 0.02 0.15 0.23 -0.55 8.46 8.31 1oa9A1 SER 30 HA 0.01 0.15 0.82 -0.75 4.49 4.72 1oa9A1 SER 30 HB2 -0.13 -0.01 0.04 -0.04 3.95 3.81 1oa9A1 SER 30 HB3 -0.08 -0.05 0.06 -0.04 3.93 3.81 1oa9A1 CYS 31 H 0.01 0.79 0.26 -0.55 8.50 9.01 1oa9A1 CYS 31 HA -0.02 0.20 0.74 -0.75 4.58 4.74 1oa9A1 CYS 31 HB2 0.02 0.03 -0.38 -0.04 2.97 2.60 1oa9A1 CYS 31 HB3 0.01 -0.09 -0.30 -0.04 2.97 2.55 1oa9A1 ASP 32 H -0.01 0.49 0.17 -0.55 8.40 8.49 1oa9A1 ASP 32 HA 0.11 0.42 0.75 -0.75 4.63 5.16 1oa9A1 ASP 32 HB2 0.00 -0.06 0.24 -0.04 2.71 2.85 1oa9A1 ASP 32 HB3 -0.00 0.07 0.12 -0.04 2.70 2.84 1oa9A1 ALA 33 H -0.02 0.20 0.21 -0.55 8.40 8.25 1oa9A1 ALA 33 HA -0.73 0.08 0.40 -0.75 4.34 3.33 1oa9A1 ALA 33 HB3 -0.26 0.07 0.18 -0.04 1.41 1.36 1oa9A1 ASN 34 H -0.12 -0.03 -0.45 -0.55 8.53 7.39 1oa9A1 ASN 34 HA -0.07 0.27 0.80 -0.75 4.76 5.01 1oa9A1 ASN 34 HB2 -0.01 -0.06 0.05 -0.04 2.88 2.82 1oa9A1 ASN 34 HB3 0.04 0.03 0.16 -0.04 2.79 2.98 1oa9A1 ASN 34 HD21 -0.02 0.03 0.00 -0.04 7.03 7.00 1oa9A1 ASN 34 HD22 -0.02 -0.02 0.02 -0.04 7.74 7.67 1oa9A1 PHE 35 H -0.41 0.52 -0.50 -0.55 8.34 7.40 1oa9A1 PHE 35 HA 0.00 0.07 0.18 -0.75 4.62 4.12 1oa9A1 PHE 35 HB2 -0.05 0.17 -0.01 -0.04 3.15 3.23 1oa9A1 PHE 35 HB3 -0.03 -0.14 0.18 -0.04 3.06 3.02 1oa9A1 PHE 35 HD2 -0.00 -0.07 -0.18 -0.04 7.28 6.99 1oa9A1 PHE 35 HE2 -0.04 -0.00 -0.04 -0.04 7.38 7.26 1oa9A1 PHE 35 HZ -0.41 -0.00 -0.03 -0.04 7.32 6.83 1oa9A1 GLN 36 H 0.00 -0.02 -0.29 -0.55 8.47 7.62 1oa9A1 GLN 36 HA -0.00 0.19 0.91 -0.75 4.36 4.71 1oa9A1 GLN 36 HB2 -0.01 -0.12 0.04 -0.04 2.15 2.02 1oa9A1 GLN 36 HB3 -0.02 0.07 0.02 -0.04 2.02 2.05 1oa9A1 GLN 36 HG2 0.01 0.04 -0.06 -0.04 2.40 2.35 1oa9A1 GLN 36 HG3 0.03 0.21 -0.25 -0.04 2.39 2.34 1oa9A1 GLN 36 HE21 -0.01 -0.03 0.00 -0.04 6.97 6.89 1oa9A1 GLN 36 HE22 -0.01 0.02 0.00 -0.04 7.69 7.66 1oa9A1 ARG 37 H -0.07 0.14 0.13 -0.55 8.46 8.10 1oa9A1 ARG 37 HA -0.08 0.21 0.47 -0.75 4.34 4.19 1oa9A1 ARG 37 HB2 -0.18 -0.07 0.10 -0.04 1.90 1.71 1oa9A1 ARG 37 HB3 -0.29 0.09 -0.03 -0.04 1.80 1.53 1oa9A1 ARG 37 HG2 -0.23 0.07 0.00 -0.04 1.67 1.47 1oa9A1 ARG 37 HG3 -0.17 -0.06 0.07 -0.04 1.67 1.47 1oa9A1 ARG 37 HD2 -0.36 -0.06 0.02 -0.04 3.22 2.78 1oa9A1 ARG 37 HD3 -1.13 0.02 -0.01 -0.04 3.22 2.06 1oa9A1 ILE 38 H -0.07 0.65 0.31 -0.55 8.25 8.58 1oa9A1 ILE 38 HA -0.05 0.09 0.84 -0.75 4.18 4.31 1oa9A1 ILE 38 HB -0.13 0.05 -0.08 -0.04 1.89 1.70 1oa9A1 ILE 38 HG12 -0.04 -0.02 -0.09 -0.04 1.49 1.29 1oa9A1 ILE 38 HG13 -0.04 -0.01 -0.28 -0.04 1.21 0.84 1oa9A1 ILE 38 HG23 -0.14 -0.03 -0.14 -0.04 0.93 0.58 1oa9A1 ILE 38 HD13 -0.05 0.01 -0.27 -0.04 0.88 0.53 1oa9A1 HIS 39 H 0.03 0.11 0.14 -0.55 8.41 8.15 1oa9A1 HIS 39 HA -0.16 0.16 0.43 -0.75 4.63 4.30 1oa9A1 HIS 39 HB2 -0.08 -0.02 0.15 -0.04 3.26 3.27 1oa9A1 HIS 39 HB3 -0.08 -0.01 -0.05 -0.04 3.20 3.01 1oa9A1 HIS 39 HD2 -0.01 -0.02 0.00 -0.04 6.97 6.90 1oa9A1 HIS 39 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.70 1oa9A1 ASP 40 H -0.11 0.02 -0.08 -0.55 8.40 7.69 1oa9A1 ASP 40 HA -0.12 0.13 0.73 -0.75 4.63 4.62 1oa9A1 ASP 40 HB2 -0.04 0.05 0.05 -0.04 2.71 2.73 1oa9A1 ASP 40 HB3 -0.10 0.01 0.14 -0.04 2.70 2.71 1oa9A1 PHE 41 H -0.03 0.22 0.21 -0.55 8.34 8.19 1oa9A1 PHE 41 HA -0.22 0.21 0.52 -0.75 4.62 4.38 1oa9A1 PHE 41 HB2 -0.10 -0.10 0.10 -0.04 3.15 3.01 1oa9A1 PHE 41 HB3 -0.16 0.13 0.13 -0.04 3.06 3.11 1oa9A1 PHE 41 HD2 -0.11 0.05 0.00 -0.04 7.28 7.19 1oa9A1 PHE 41 HE2 -0.18 0.01 -0.19 -0.04 7.38 6.99 1oa9A1 PHE 41 HZ -0.33 -0.00 -0.05 -0.04 7.32 6.90 1oa9A1 ASP 42 H -0.07 -0.03 -0.24 -0.55 8.40 7.51 1oa9A1 ASP 42 HA -0.19 0.18 0.65 -0.75 4.63 4.51 1oa9A1 ASP 42 HB2 0.00 -0.08 0.05 -0.04 2.71 2.64 1oa9A1 ASP 42 HB3 0.03 0.00 -0.02 -0.04 2.70 2.67 1oa9A1 ALA 43 H -0.25 0.18 -0.50 -0.55 8.40 7.28 1oa9A1 ALA 43 HA -0.12 -0.05 0.30 -0.75 4.34 3.72 1oa9A1 ALA 43 HB3 -0.18 0.00 -0.01 -0.04 1.41 1.18 1oa9A1 VAL 44 H -0.06 0.05 0.16 -0.55 8.24 7.84 1oa9A1 VAL 44 HA 0.13 0.16 0.58 -0.75 4.13 4.24 1oa9A1 VAL 44 HB -0.02 -0.07 0.12 -0.04 2.12 2.11 1oa9A1 VAL 44 HG13 0.03 0.03 -0.10 -0.04 0.97 0.89 1oa9A1 VAL 44 HG23 0.06 0.02 0.05 -0.04 0.95 1.04 1oa9A1 SER 45 H 0.16 0.17 0.16 -0.55 8.46 8.40 1oa9A1 SER 45 HA -0.18 0.29 0.49 -0.75 4.49 4.34 1oa9A1 SER 45 HB2 0.11 0.18 0.13 -0.04 3.95 4.34 1oa9A1 SER 45 HB3 0.03 0.03 0.12 -0.04 3.93 4.06 1oa9A1 GLY 46 H -0.59 0.85 0.21 -0.55 8.43 8.36 1oa9A1 GLY 46 HA2 -0.52 0.45 0.28 -0.51 4.01 3.71 1oa9A1 GLY 46 HA3 -1.57 0.12 0.16 -0.51 4.01 2.21 1oa9A1 CYS 47 H -0.21 0.02 -0.36 -0.55 8.50 7.40 1oa9A1 CYS 47 HA -0.06 0.21 0.60 -0.75 4.58 4.57 1oa9A1 CYS 47 HB2 -0.15 -0.01 0.03 -0.04 2.97 2.79 1oa9A1 CYS 47 HB3 -0.16 0.04 0.09 -0.04 2.97 2.90 1oa9A1 GLU 48 H -0.13 0.42 -0.56 -0.55 8.60 7.79 1oa9A1 GLU 48 HA -0.06 0.18 0.76 -0.75 4.29 4.42 1oa9A1 GLU 48 HB2 -0.05 -0.11 -0.04 -0.04 2.09 1.84 1oa9A1 GLU 48 HB3 -0.03 0.05 0.04 -0.04 1.99 2.01 1oa9A1 GLU 48 HG2 -0.00 -0.03 0.06 -0.04 2.34 2.32 1oa9A1 GLU 48 HG3 -0.03 0.04 0.17 -0.04 2.34 2.48 1oa9A1 GLY 49 H -0.08 0.22 -0.31 -0.55 8.43 7.71 1oa9A1 GLY 49 HA2 -0.02 0.05 0.31 -0.51 4.01 3.83 1oa9A1 GLY 49 HA3 -0.02 0.10 0.61 -0.51 4.01 4.19 1oa9A1 GLY 50 H -0.11 0.35 -0.32 -0.55 8.43 7.80 1oa9A1 GLY 50 HA2 -0.05 0.10 0.44 -0.51 4.01 3.99 1oa9A1 GLY 50 HA3 -0.09 0.01 -0.03 -0.51 4.01 3.39 1oa9A1 PRO 51 HA 0.10 0.18 0.69 -0.51 4.44 4.90 1oa9A1 PRO 51 HB2 0.02 -0.05 0.11 -0.04 2.28 2.33 1oa9A1 PRO 51 HB3 0.02 0.05 0.05 -0.04 2.02 2.10 1oa9A1 PRO 51 HG2 -0.07 0.03 -0.09 -0.04 2.03 1.87 1oa9A1 PRO 51 HG3 -0.03 0.00 0.05 -0.04 2.03 2.01 1oa9A1 PRO 51 HD2 -0.08 0.14 0.26 -0.04 3.68 3.95 1oa9A1 PRO 51 HD3 -0.04 0.11 0.17 -0.04 3.65 3.85 1oa9A1 ALA 52 H -0.25 0.62 -0.08 -0.55 8.40 8.14 1oa9A1 ALA 52 HA -0.09 0.21 0.76 -0.75 4.34 4.47 1oa9A1 ALA 52 HB3 -0.20 -0.03 -0.24 -0.04 1.41 0.90 1oa9A1 PHE 53 H 0.13 0.91 0.33 -0.55 8.34 9.16 1oa9A1 PHE 53 HA -0.05 0.06 0.88 -0.75 4.62 4.75 1oa9A1 PHE 53 HB2 -0.10 0.11 -0.20 -0.04 3.15 2.92 1oa9A1 PHE 53 HB3 -0.04 0.00 0.07 -0.04 3.06 3.05 1oa9A1 PHE 53 HD2 -0.08 0.08 -0.16 -0.04 7.28 7.09 1oa9A1 PHE 53 HE2 -0.09 0.06 -0.00 -0.04 7.38 7.31 1oa9A1 PHE 53 HZ -0.07 0.09 -0.11 -0.04 7.32 7.18 1oa9A1 SER 54 H 0.15 0.47 -0.01 -0.55 8.46 8.52 1oa9A1 SER 54 HA -0.02 0.08 0.50 -0.75 4.49 4.29 1oa9A1 SER 54 HB2 -0.19 0.39 -0.14 -0.04 3.95 3.98 1oa9A1 SER 54 HB3 -0.15 -0.20 -0.05 -0.04 3.93 3.50 1oa9A1 CYS 55 H -0.19 0.21 0.11 -0.55 8.50 8.08 1oa9A1 CYS 55 HA 0.08 0.07 0.40 -0.75 4.58 4.39 1oa9A1 CYS 55 HB2 -1.22 0.04 0.03 -0.04 2.97 1.78 1oa9A1 CYS 55 HB3 -0.27 -0.08 -0.06 -0.04 2.97 2.52 1oa9A1 ALA 56 H 0.31 0.19 0.12 -0.55 8.40 8.47 1oa9A1 ALA 56 HA 0.31 0.08 0.26 -0.75 4.34 4.23 1oa9A1 ALA 56 HB3 -0.11 0.07 -0.09 -0.04 1.41 1.23 1oa9A1 ASP 57 H -0.02 0.03 -0.33 -0.55 8.40 7.53 1oa9A1 ASP 57 HA -0.02 0.15 0.53 -0.75 4.63 4.53 1oa9A1 ASP 57 HB2 -0.02 0.04 0.10 -0.04 2.71 2.79 1oa9A1 ASP 57 HB3 -0.05 -0.01 0.07 -0.04 2.70 2.66 1oa9A1 HIS 58 H 0.06 0.39 -0.62 -0.55 8.41 7.69 1oa9A1 HIS 58 HA -0.88 0.10 0.47 -0.75 4.63 3.56 1oa9A1 HIS 58 HB2 -0.13 0.14 0.11 -0.04 3.26 3.35 1oa9A1 HIS 58 HB3 -0.73 -0.09 0.11 -0.04 3.20 2.44 1oa9A1 HIS 58 HD2 -0.15 -0.08 0.02 -0.04 6.97 6.72 1oa9A1 HIS 58 HE1 0.03 0.44 -0.08 -0.04 7.75 8.10 1oa9A1 SER 59 H 0.28 0.48 -0.78 -0.55 8.46 7.88 1oa9A1 SER 59 HA 0.40 0.16 0.85 -0.75 4.49 5.14 1oa9A1 SER 59 HB2 0.07 0.00 0.03 -0.04 3.95 4.01 1oa9A1 SER 59 HB3 0.04 -0.01 0.08 -0.04 3.93 3.99 1oa9A1 PRO 60 HA -0.26 0.23 0.75 -0.51 4.44 4.65 1oa9A1 PRO 60 HB2 -2.58 -0.02 0.02 -0.04 2.28 -0.33 1oa9A1 PRO 60 HB3 -0.84 -0.05 0.18 -0.04 2.02 1.26 1oa9A1 PRO 60 HG2 -0.70 -0.02 0.17 -0.04 2.03 1.43 1oa9A1 PRO 60 HG3 -0.61 0.08 0.16 -0.04 2.03 1.62 1oa9A1 PRO 60 HD2 0.00 -0.04 0.31 -0.04 3.68 3.91 1oa9A1 PRO 60 HD3 0.05 0.40 0.33 -0.04 3.65 4.39 1oa9A1 TRP 61 H -0.52 0.56 0.40 -0.55 7.97 7.85 1oa9A1 TRP 61 HA -0.20 0.05 0.60 -0.75 4.62 4.31 1oa9A1 TRP 61 HB2 -0.04 -0.04 0.10 -0.04 3.23 3.21 1oa9A1 TRP 61 HB3 -0.11 0.13 -0.30 -0.04 3.23 2.91 1oa9A1 TRP 61 HD1 -0.05 0.15 -0.15 -0.04 7.22 7.12 1oa9A1 TRP 61 HE1 -0.04 -0.03 -0.08 -0.04 10.20 10.00 1oa9A1 TRP 61 HE3 -0.06 0.24 0.01 -0.04 7.59 7.73 1oa9A1 TRP 61 HZ2 0.18 -0.09 -0.08 -0.04 7.44 7.42 1oa9A1 TRP 61 HZ3 0.10 0.03 -0.11 -0.04 7.13 7.10 1oa9A1 TRP 61 HH2 0.12 -0.03 -0.26 -0.04 7.19 6.98 1oa9A1 ALA 62 H 0.29 0.12 0.16 -0.55 8.40 8.43 1oa9A1 ALA 62 HA -0.46 0.12 0.88 -0.75 4.34 4.13 1oa9A1 ALA 62 HB3 0.14 0.02 0.04 -0.04 1.41 1.57 1oa9A1 ILE 63 H -0.36 0.76 0.55 -0.55 8.25 8.65 1oa9A1 ILE 63 HA -0.16 0.08 0.69 -0.75 4.18 4.04 1oa9A1 ILE 63 HB -0.30 -0.01 0.12 -0.04 1.89 1.66 1oa9A1 ILE 63 HG12 -0.98 -0.01 -0.11 -0.04 1.49 0.35 1oa9A1 ILE 63 HG13 -1.34 -0.02 -0.11 -0.04 1.21 -0.31 1oa9A1 ILE 63 HG23 -0.19 -0.02 -0.08 -0.04 0.93 0.60 1oa9A1 ILE 63 HD13 -0.81 0.01 -0.11 -0.04 0.88 -0.07 1oa9A1 ASN 64 H -0.00 0.45 0.39 -0.55 8.53 8.82 1oa9A1 ASN 64 HA 0.09 0.19 0.57 -0.75 4.76 4.86 1oa9A1 ASN 64 HB2 0.07 -0.09 0.21 -0.04 2.88 3.03 1oa9A1 ASN 64 HB3 0.03 0.15 -0.01 -0.04 2.79 2.92 1oa9A1 ASN 64 HD21 0.01 0.05 -0.05 -0.04 7.03 6.99 1oa9A1 ASN 64 HD22 -0.00 0.07 -0.10 -0.04 7.74 7.67 1oa9A1 ASP 65 H 0.12 0.16 0.16 -0.55 8.40 8.29 1oa9A1 ASP 65 HA 0.24 0.13 0.40 -0.75 4.63 4.65 1oa9A1 ASP 65 HB2 0.05 -0.01 0.09 -0.04 2.71 2.80 1oa9A1 ASP 65 HB3 0.01 0.08 0.11 -0.04 2.70 2.86 1oa9A1 ASN 66 H 0.19 -0.06 -0.29 -0.55 8.53 7.82 1oa9A1 ASN 66 HA 0.13 0.30 0.96 -0.75 4.76 5.39 1oa9A1 ASN 66 HB2 0.11 -0.05 -0.00 -0.04 2.88 2.90 1oa9A1 ASN 66 HB3 0.11 0.07 0.16 -0.04 2.79 3.09 1oa9A1 ASN 66 HD21 0.04 0.02 -0.04 -0.04 7.03 7.01 1oa9A1 ASN 66 HD22 0.07 -0.08 0.00 -0.04 7.74 7.70 1oa9A1 LEU 67 H 0.38 0.16 -0.07 -0.55 8.37 8.29 1oa9A1 LEU 67 HA 0.31 0.59 1.14 -0.75 4.35 5.63 1oa9A1 LEU 67 HB2 0.07 0.06 -0.16 -0.04 1.64 1.57 1oa9A1 LEU 67 HB3 -0.01 -0.17 0.06 -0.04 1.64 1.47 1oa9A1 LEU 67 HG -0.32 -0.02 -0.29 -0.04 1.64 0.97 1oa9A1 LEU 67 HD13 0.04 0.04 -0.04 -0.04 0.93 0.94 1oa9A1 LEU 67 HD23 -0.08 -0.02 -0.06 -0.04 0.89 0.69 1oa9A1 SER 68 H -0.26 0.56 0.46 -0.55 8.46 8.69 1oa9A1 SER 68 HA -0.73 0.04 1.09 -0.75 4.49 4.13 1oa9A1 SER 68 HB2 -0.96 -0.00 -0.02 -0.04 3.95 2.93 1oa9A1 SER 68 HB3 -0.65 0.11 0.00 -0.04 3.93 3.35 1oa9A1 TYR 69 H -1.03 0.58 0.41 -0.55 8.29 7.69 1oa9A1 TYR 69 HA -0.60 0.28 0.98 -0.75 4.56 4.47 1oa9A1 TYR 69 HB2 -2.42 0.01 0.12 -0.04 3.06 0.73 1oa9A1 TYR 69 HB3 -1.05 0.03 0.09 -0.04 2.98 2.01 1oa9A1 TYR 69 HD2 -0.37 0.09 -0.04 -0.04 7.15 6.79 1oa9A1 TYR 69 HE2 -0.10 -0.04 -0.02 -0.04 6.85 6.65 1oa9A1 GLY 70 H -0.54 0.52 0.35 -0.55 8.43 8.21 1oa9A1 GLY 70 HA2 -0.42 0.16 0.37 -0.51 4.01 3.61 1oa9A1 GLY 70 HA3 -0.41 0.03 0.32 -0.51 4.01 3.44 1oa9A1 PHE 71 H -0.03 0.31 0.20 -0.55 8.34 8.27 1oa9A1 PHE 71 HA 0.02 0.19 0.92 -0.75 4.62 4.99 1oa9A1 PHE 71 HB2 0.07 0.07 0.01 -0.04 3.15 3.26 1oa9A1 PHE 71 HB3 0.03 -0.05 0.14 -0.04 3.06 3.14 1oa9A1 PHE 71 HD2 0.05 0.06 -0.30 -0.04 7.28 7.04 1oa9A1 PHE 71 HE2 0.14 0.12 -0.09 -0.04 7.38 7.51 1oa9A1 PHE 71 HZ 0.21 0.03 -0.01 -0.04 7.32 7.50 1oa9A1 ALA 72 H 0.20 0.39 0.30 -0.55 8.40 8.74 1oa9A1 ALA 72 HA 0.23 0.15 0.59 -0.75 4.34 4.56 1oa9A1 ALA 72 HB3 0.16 0.02 -0.40 -0.04 1.41 1.16 1oa9A1 ALA 73 H 0.11 0.69 0.20 -0.55 8.40 8.85 1oa9A1 ALA 73 HA -0.01 0.00 0.53 -0.75 4.34 4.11 1oa9A1 ALA 73 HB3 -0.15 -0.01 -0.16 -0.04 1.41 1.04 1oa9A1 THR 74 H -0.30 0.67 0.36 -0.55 8.28 8.47 1oa9A1 THR 74 HA -0.71 0.40 1.24 -0.75 4.39 4.57 1oa9A1 THR 74 HB -1.43 0.01 -0.08 -0.04 4.32 2.78 1oa9A1 THR 74 HG23 -0.73 0.03 -0.31 -0.04 1.22 0.17 1oa9A1 ALA 75 H -0.84 0.55 0.19 -0.55 8.40 7.75 1oa9A1 ALA 75 HA -0.96 0.08 0.70 -0.75 4.34 3.41 1oa9A1 ALA 75 HB3 -0.21 0.05 0.05 -0.04 1.41 1.26 1oa9A1 LEU 76 H -0.61 0.18 0.06 -0.55 8.37 7.46 1oa9A1 LEU 76 HA -0.10 0.17 1.08 -0.75 4.35 4.74 1oa9A1 LEU 76 HB2 0.23 -0.04 -0.03 -0.04 1.64 1.76 1oa9A1 LEU 76 HB3 0.13 0.08 -0.04 -0.04 1.64 1.76 1oa9A1 LEU 76 HG -0.63 -0.10 -0.27 -0.04 1.64 0.61 1oa9A1 LEU 76 HD13 0.10 0.02 -0.15 -0.04 0.93 0.86 1oa9A1 LEU 76 HD23 -0.29 0.06 -0.18 -0.04 0.89 0.44 1oa9A1 SER 77 H 0.07 0.14 -0.07 -0.55 8.46 8.06 1oa9A1 SER 77 HA 0.06 -0.15 0.30 -0.75 4.49 3.95 1oa9A1 SER 77 HB2 0.08 0.02 -0.01 -0.04 3.95 4.01 1oa9A1 SER 77 HB3 0.07 0.06 -0.07 -0.04 3.93 3.95 1oa9A1 GLY 78 H 0.08 -0.00 0.22 -0.55 8.43 8.19 1oa9A1 GLY 78 HA2 0.07 -0.02 0.39 -0.51 4.01 3.93 1oa9A1 GLY 78 HA3 0.07 0.04 0.36 -0.51 4.01 3.97 1oa9A1 GLN 79 H 0.21 0.49 -0.39 -0.55 8.47 8.23 1oa9A1 GLN 79 HA 0.11 0.16 0.86 -0.75 4.36 4.73 1oa9A1 GLN 79 HB2 0.47 -0.01 -0.07 -0.04 2.15 2.51 1oa9A1 GLN 79 HB3 0.27 -0.07 0.08 -0.04 2.02 2.26 1oa9A1 GLN 79 HG2 0.15 -0.01 -0.08 -0.04 2.40 2.42 1oa9A1 GLN 79 HG3 0.18 0.26 -0.24 -0.04 2.39 2.54 1oa9A1 GLN 79 HE21 0.25 0.01 -0.08 -0.04 6.97 7.10 1oa9A1 GLN 79 HE22 0.18 0.06 -0.12 -0.04 7.69 7.78 1oa9A1 THR 80 H -0.08 0.13 0.17 -0.55 8.28 7.94 1oa9A1 THR 80 HA -0.24 0.29 0.99 -0.75 4.39 4.68 1oa9A1 THR 80 HB -0.20 0.02 0.16 -0.04 4.32 4.25 1oa9A1 THR 80 HG23 -0.06 0.05 -0.10 -0.04 1.22 1.07 1oa9A1 GLU 81 H -0.60 0.20 0.17 -0.55 8.60 7.82 1oa9A1 GLU 81 HA -2.53 0.07 0.38 -0.75 4.29 1.46 1oa9A1 GLU 81 HB2 -0.36 -0.00 0.17 -0.04 2.09 1.85 1oa9A1 GLU 81 HB3 -0.35 0.10 0.06 -0.04 1.99 1.76 1oa9A1 GLU 81 HG2 -0.24 0.07 -0.02 -0.04 2.34 2.11 1oa9A1 GLU 81 HG3 -0.09 -0.03 0.01 -0.04 2.34 2.18 1oa9A1 GLU 82 H -0.39 0.02 -0.18 -0.55 8.60 7.51 1oa9A1 GLU 82 HA -0.21 0.43 0.47 -0.75 4.29 4.22 1oa9A1 SER 83 H -0.35 0.25 -0.38 -0.55 8.46 7.43 1oa9A1 SER 83 HA -0.01 0.18 0.74 -0.75 4.49 4.64 1oa9A1 SER 83 HB2 0.12 0.03 0.09 -0.04 3.95 4.14 1oa9A1 SER 83 HB3 0.01 -0.05 0.04 -0.04 3.93 3.89 1oa9A1 TRP 84 H -0.35 0.24 -0.15 -0.55 7.97 7.17 1oa9A1 TRP 84 HA 0.13 0.27 1.04 -0.75 4.62 5.30 1oa9A1 TRP 84 HB2 0.11 -0.03 -0.00 -0.04 3.23 3.27 1oa9A1 TRP 84 HB3 0.08 -0.01 -0.20 -0.04 3.23 3.05 1oa9A1 TRP 84 HD1 0.00 -0.01 -0.52 -0.04 7.22 6.64 1oa9A1 TRP 84 HE1 -0.03 -0.07 -0.14 -0.04 10.20 9.92 1oa9A1 TRP 84 HE3 -0.00 0.00 -0.19 -0.04 7.59 7.36 1oa9A1 TRP 84 HZ2 -0.05 -0.01 0.03 -0.04 7.44 7.37 1oa9A1 TRP 84 HZ3 -0.02 0.14 -0.33 -0.04 7.13 6.88 1oa9A1 TRP 84 HH2 -0.04 0.07 -0.03 -0.04 7.19 7.15 1oa9A1 CYS 85 H -0.13 0.41 0.09 -0.55 8.50 8.32 1oa9A1 CYS 85 HA 0.26 -0.01 0.36 -0.75 4.58 4.44 1oa9A1 CYS 85 HB2 -0.08 0.21 0.08 -0.04 2.97 3.14 1oa9A1 CYS 85 HB3 0.00 -0.02 -0.15 -0.04 2.97 2.76 1oa9A1 CYS 86 H 0.14 0.75 0.38 -0.55 8.50 9.22 1oa9A1 CYS 86 HA 0.05 0.04 0.32 -0.75 4.58 4.24 1oa9A1 CYS 86 HB2 -0.04 0.13 -0.11 -0.04 2.97 2.91 1oa9A1 CYS 86 HB3 -0.03 0.08 -0.06 -0.04 2.97 2.92 1oa9A1 ALA 87 H 0.12 0.46 -0.53 -0.55 8.40 7.91 1oa9A1 ALA 87 HA -0.15 0.02 0.58 -0.75 4.34 4.03 1oa9A1 ALA 87 HB3 -0.07 0.02 0.01 -0.04 1.41 1.33 1oa9A1 CYS 88 H -0.37 0.21 0.25 -0.55 8.50 8.05 1oa9A1 CYS 88 HA -0.10 0.31 1.23 -0.75 4.58 5.26 1oa9A1 CYS 88 HB2 -0.22 0.15 -0.05 -0.04 2.97 2.81 1oa9A1 CYS 88 HB3 -0.20 -0.01 -0.12 -0.04 2.97 2.60 1oa9A1 TYR 89 H 0.01 0.67 0.32 -0.55 8.29 8.75 1oa9A1 TYR 89 HA -0.02 0.19 1.01 -0.75 4.56 4.98 1oa9A1 TYR 89 HB2 -0.25 -0.06 -0.09 -0.04 3.06 2.62 1oa9A1 TYR 89 HB3 0.03 0.05 -0.23 -0.04 2.98 2.79 1oa9A1 TYR 89 HD2 0.28 0.02 -0.31 -0.04 7.15 7.09 1oa9A1 TYR 89 HE2 0.19 0.02 -0.14 -0.04 6.85 6.88 1oa9A1 ALA 90 H 0.03 0.60 0.24 -0.55 8.40 8.73 1oa9A1 ALA 90 HA -0.09 0.05 0.68 -0.75 4.34 4.22 1oa9A1 ALA 90 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 1oa9A1 LEU 91 H -0.23 0.52 0.23 -0.55 8.37 8.34 1oa9A1 LEU 91 HA -0.20 0.30 0.91 -0.75 4.35 4.60 1oa9A1 LEU 91 HB2 -0.74 -0.05 0.02 -0.04 1.64 0.83 1oa9A1 LEU 91 HB3 -1.09 -0.00 -0.13 -0.04 1.64 0.37 1oa9A1 LEU 91 HG -0.56 0.22 0.00 -0.04 1.64 1.26 1oa9A1 LEU 91 HD13 -1.20 -0.03 -0.20 -0.04 0.93 -0.54 1oa9A1 LEU 91 HD23 -1.09 -0.03 -0.46 -0.04 0.89 -0.73 1oa9A1 THR 92 H -0.04 0.69 0.26 -0.55 8.28 8.63 1oa9A1 THR 92 HA -0.10 0.32 0.94 -0.75 4.39 4.78 1oa9A1 THR 92 HB 0.03 -0.08 0.17 -0.04 4.32 4.40 1oa9A1 THR 92 HG23 0.04 0.03 -0.12 -0.04 1.22 1.13 1oa9A1 PHE 93 H -0.14 0.50 0.13 -0.55 8.34 8.29 1oa9A1 PHE 93 HA 0.22 0.22 0.68 -0.75 4.62 4.98 1oa9A1 PHE 93 HB2 0.05 0.06 -0.07 -0.04 3.15 3.15 1oa9A1 PHE 93 HB3 0.06 0.02 -0.00 -0.04 3.06 3.10 1oa9A1 PHE 93 HD2 0.23 0.15 -0.18 -0.04 7.28 7.44 1oa9A1 PHE 93 HE2 0.48 -0.00 -0.23 -0.04 7.38 7.59 1oa9A1 PHE 93 HZ 0.39 -0.04 -0.16 -0.04 7.32 7.46 1oa9A1 THR 94 H 0.23 0.51 0.15 -0.55 8.28 8.61 1oa9A1 THR 94 HA 0.08 0.18 0.89 -0.75 4.39 4.79 1oa9A1 THR 94 HB 0.04 -0.02 0.14 -0.04 4.32 4.44 1oa9A1 THR 94 HG23 0.07 0.04 -0.06 -0.04 1.22 1.23 1oa9A1 SER 95 H 0.13 0.30 0.09 -0.55 8.46 8.44 1oa9A1 SER 95 HA 0.01 0.15 0.59 -0.75 4.49 4.49 1oa9A1 SER 95 HB2 -0.00 0.00 0.16 -0.04 3.95 4.07 1oa9A1 SER 95 HB3 0.02 0.11 -0.12 -0.04 3.93 3.89 1oa9A1 GLY 96 H -0.05 0.12 0.14 -0.55 8.43 8.10 1oa9A1 GLY 96 HA2 -0.11 0.07 0.37 -0.51 4.01 3.84 1oa9A1 GLY 96 HA3 -0.17 0.15 0.62 -0.51 4.01 4.10 1oa9A1 PRO 97 HA -0.15 0.06 0.45 -0.51 4.44 4.29 1oa9A1 PRO 97 HB2 -0.23 0.08 0.05 -0.04 2.28 2.14 1oa9A1 PRO 97 HB3 -0.16 -0.03 0.13 -0.04 2.02 1.92 1oa9A1 PRO 97 HG2 -0.41 0.13 0.02 -0.04 2.03 1.73 1oa9A1 PRO 97 HG3 -0.26 0.26 0.02 -0.04 2.03 2.01 1oa9A1 PRO 97 HD2 -0.29 0.04 0.26 -0.04 3.68 3.65 1oa9A1 PRO 97 HD3 -0.17 0.10 0.20 -0.04 3.65 3.73 1oa9A1 VAL 98 H -0.32 0.04 -0.44 -0.55 8.24 6.96 1oa9A1 VAL 98 HA -0.31 0.27 0.77 -0.75 4.13 4.10 1oa9A1 VAL 98 HB -0.39 -0.04 0.07 -0.04 2.12 1.73 1oa9A1 VAL 98 HG13 -0.66 0.02 -0.10 -0.04 0.97 0.18 1oa9A1 VAL 98 HG23 -0.72 -0.03 -0.12 -0.04 0.95 0.03 1oa9A1 ALA 99 H -0.09 0.31 -0.45 -0.55 8.40 7.62 1oa9A1 ALA 99 HA 0.12 0.00 0.10 -0.75 4.34 3.80 1oa9A1 ALA 99 HB3 0.00 -0.02 -0.18 -0.04 1.41 1.16 1oa9A1 GLY 100 H 0.11 0.61 0.28 -0.55 8.43 8.88 1oa9A1 GLY 100 HA2 0.05 -0.06 0.39 -0.51 4.01 3.87 1oa9A1 GLY 100 HA3 0.02 0.10 0.74 -0.51 4.01 4.36 1oa9A1 LYS 101 H 0.09 0.69 -0.11 -0.55 8.42 8.54 1oa9A1 LYS 101 HA 0.11 0.07 0.73 -0.75 4.32 4.48 1oa9A1 LYS 101 HB2 0.08 0.04 0.10 -0.04 1.87 2.05 1oa9A1 LYS 101 HB3 0.13 -0.02 0.01 -0.04 1.79 1.87 1oa9A1 LYS 101 HG2 -0.17 -0.06 0.09 -0.04 1.46 1.27 1oa9A1 LYS 101 HG3 -0.24 0.07 -0.00 -0.04 1.46 1.25 1oa9A1 LYS 101 HD2 -1.12 -0.03 0.02 -0.04 1.69 0.52 1oa9A1 LYS 101 HD3 -1.69 -0.06 -0.02 -0.04 1.68 -0.13 1oa9A1 LYS 101 HE2 -0.41 0.01 0.11 -0.04 2.99 2.66 1oa9A1 LYS 101 HE3 -0.48 -0.03 0.04 -0.04 2.99 2.48 1oa9A1 THR 102 H 0.35 0.73 0.44 -0.55 8.28 9.25 1oa9A1 THR 102 HA 0.03 0.35 1.24 -0.75 4.39 5.26 1oa9A1 THR 102 HB 0.11 -0.04 0.17 -0.04 4.32 4.51 1oa9A1 THR 102 HG23 0.00 0.00 -0.10 -0.04 1.22 1.08 1oa9A1 MET 103 H -0.11 0.61 0.30 -0.55 8.47 8.72 1oa9A1 MET 103 HA -0.06 0.24 0.93 -0.75 4.52 4.88 1oa9A1 MET 103 HB2 0.37 0.03 -0.27 -0.04 2.15 2.25 1oa9A1 MET 103 HB3 -0.02 -0.04 0.01 -0.04 2.03 1.94 1oa9A1 MET 103 HG2 -0.16 -0.01 -0.55 -0.04 2.63 1.86 1oa9A1 MET 103 HG3 -0.21 -0.03 -0.34 -0.04 2.56 1.94 1oa9A1 MET 103 HE3 -0.29 -0.00 -0.23 -0.04 2.10 1.54 1oa9A1 VAL 104 H -0.04 0.42 0.30 -0.55 8.24 8.37 1oa9A1 VAL 104 HA -0.15 0.25 0.80 -0.75 4.13 4.28 1oa9A1 VAL 104 HB -0.27 -0.06 0.23 -0.04 2.12 1.97 1oa9A1 VAL 104 HG13 -0.29 -0.00 -0.20 -0.04 0.97 0.43 1oa9A1 VAL 104 HG23 -0.03 -0.00 -0.02 -0.04 0.95 0.86 1oa9A1 VAL 105 H -0.17 0.64 0.34 -0.55 8.24 8.50 1oa9A1 VAL 105 HA -0.33 0.20 0.85 -0.75 4.13 4.10 1oa9A1 VAL 105 HB -0.07 -0.07 -0.37 -0.04 2.12 1.56 1oa9A1 VAL 105 HG13 -0.19 0.03 -0.38 -0.04 0.97 0.39 1oa9A1 VAL 105 HG23 -0.05 0.03 -0.20 -0.04 0.95 0.69 1oa9A1 GLN 106 H -0.26 0.51 0.30 -0.55 8.47 8.48 1oa9A1 GLN 106 HA 0.01 0.31 0.92 -0.75 4.36 4.84 1oa9A1 GLN 106 HB2 -0.08 -0.04 -0.05 -0.04 2.15 1.94 1oa9A1 GLN 106 HB3 0.03 -0.01 0.12 -0.04 2.02 2.11 1oa9A1 GLN 106 HG2 0.12 -0.05 -0.41 -0.04 2.40 2.02 1oa9A1 GLN 106 HG3 0.03 0.13 -0.30 -0.04 2.39 2.21 1oa9A1 GLN 106 HE21 0.00 0.24 0.14 -0.04 6.97 7.31 1oa9A1 GLN 106 HE22 -0.01 0.44 0.14 -0.04 7.69 8.22 1oa9A1 SER 107 H 0.20 0.74 0.20 -0.55 8.46 9.06 1oa9A1 SER 107 HA 0.11 0.13 0.66 -0.75 4.49 4.64 1oa9A1 SER 107 HB2 0.30 0.28 0.26 -0.04 3.95 4.75 1oa9A1 SER 107 HB3 0.09 -0.08 0.04 -0.04 3.93 3.93 1oa9A1 THR 108 H 0.14 0.33 0.41 -0.55 8.28 8.61 1oa9A1 THR 108 HA 0.11 0.20 1.00 -0.75 4.39 4.95 1oa9A1 THR 108 HB 0.05 -0.02 0.09 -0.04 4.32 4.40 1oa9A1 THR 108 HG23 0.09 0.07 -0.11 -0.04 1.22 1.22 1oa9A1 SER 109 H 0.12 0.32 0.32 -0.55 8.46 8.67 1oa9A1 SER 109 HA 0.16 0.01 0.82 -0.75 4.49 4.72 1oa9A1 SER 109 HB2 0.12 0.08 -0.14 -0.04 3.95 3.96 1oa9A1 SER 109 HB3 0.12 0.05 -0.05 -0.04 3.93 4.01 1oa9A1 THR 110 H 0.13 0.16 0.20 -0.55 8.28 8.23 1oa9A1 THR 110 HA 0.09 0.30 1.21 -0.75 4.39 5.23 1oa9A1 THR 110 HB 0.19 -0.05 0.13 -0.04 4.32 4.55 1oa9A1 THR 110 HG23 0.35 0.05 -0.09 -0.04 1.22 1.48 1oa9A1 GLY 111 H -0.19 0.48 -0.08 -0.55 8.43 8.10 1oa9A1 GLY 111 HA2 -0.10 0.06 0.48 -0.51 4.01 3.94 1oa9A1 GLY 111 HA3 -0.15 0.06 0.06 -0.51 4.01 3.46 1oa9A1 GLY 112 H -0.07 0.12 0.03 -0.55 8.43 7.96 1oa9A1 GLY 112 HA2 0.00 0.19 0.59 -0.51 4.01 4.27 1oa9A1 GLY 112 HA3 -0.02 0.00 0.36 -0.51 4.01 3.84 1oa9A1 ASP 113 H -0.08 0.40 -0.45 -0.55 8.40 7.72 1oa9A1 ASP 113 HA -0.08 0.16 0.80 -0.75 4.63 4.75 1oa9A1 ASP 113 HB2 -0.26 -0.06 -0.24 -0.04 2.71 2.10 1oa9A1 ASP 113 HB3 -0.14 0.00 -0.13 -0.04 2.70 2.40 1oa9A1 LEU 114 H -0.03 0.20 0.08 -0.55 8.37 8.08 1oa9A1 LEU 114 HA 0.01 0.20 0.93 -0.75 4.35 4.74 1oa9A1 LEU 114 HB2 0.00 0.03 0.01 -0.04 1.64 1.63 1oa9A1 LEU 114 HB3 0.02 -0.03 0.06 -0.04 1.64 1.65 1oa9A1 LEU 114 HG 0.01 -0.06 -0.39 -0.04 1.64 1.15 1oa9A1 LEU 114 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 1oa9A1 LEU 114 HD23 0.05 0.04 -0.06 -0.04 0.89 0.88 1oa9A1 GLY 115 H 0.03 0.10 0.13 -0.55 8.43 8.15 1oa9A1 GLY 115 HA2 0.03 -0.05 0.34 -0.51 4.01 3.82 1oa9A1 GLY 115 HA3 0.02 0.09 0.39 -0.51 4.01 4.00 1oa9A1 SER 116 H 0.01 0.19 -0.30 -0.55 8.46 7.82 1oa9A1 SER 116 HA 0.03 0.13 0.54 -0.75 4.49 4.43 1oa9A1 SER 116 HB2 0.02 0.12 -0.10 -0.04 3.95 3.95 1oa9A1 SER 116 HB3 0.01 -0.00 -0.42 -0.04 3.93 3.47 1oa9A1 ASN 117 H 0.06 0.24 0.12 -0.55 8.53 8.40 1oa9A1 ASN 117 HA -0.01 0.18 0.99 -0.75 4.76 5.17 1oa9A1 ASN 117 HB2 0.17 0.13 0.42 -0.04 2.88 3.55 1oa9A1 ASN 117 HB3 0.25 0.03 0.05 -0.04 2.79 3.08 1oa9A1 ASN 117 HD21 0.16 -0.05 0.05 -0.04 7.03 7.14 1oa9A1 ASN 117 HD22 0.22 0.48 0.21 -0.04 7.74 8.61 1oa9A1 HIS 118 H -0.13 0.77 0.21 -0.55 8.41 8.72 1oa9A1 HIS 118 HA 0.07 0.38 1.09 -0.75 4.63 5.41 1oa9A1 HIS 118 HB2 -0.06 -0.06 -0.27 -0.04 3.26 2.83 1oa9A1 HIS 118 HB3 -0.15 -0.08 -0.05 -0.04 3.20 2.88 1oa9A1 HIS 118 HD2 -0.06 -0.10 -0.48 -0.04 6.97 6.28 1oa9A1 HIS 118 HE1 0.04 0.06 -0.31 -0.04 7.75 7.49 1oa9A1 PHE 119 H -0.04 0.63 0.22 -0.55 8.34 8.60 1oa9A1 PHE 119 HA -0.16 0.19 0.88 -0.75 4.62 4.78 1oa9A1 PHE 119 HB2 -0.13 0.06 -0.03 -0.04 3.15 3.02 1oa9A1 PHE 119 HB3 -0.18 -0.01 -0.20 -0.04 3.06 2.63 1oa9A1 PHE 119 HD2 -0.22 -0.02 -0.39 -0.04 7.28 6.62 1oa9A1 PHE 119 HE2 -0.80 0.01 -0.28 -0.04 7.38 6.26 1oa9A1 PHE 119 HZ -1.50 0.02 -0.25 -0.04 7.32 5.54 1oa9A1 ASP 120 H 0.00 0.71 0.12 -0.55 8.40 8.69 1oa9A1 ASP 120 HA 0.19 0.04 0.58 -0.75 4.63 4.69 1oa9A1 ASP 120 HB2 0.04 -0.01 -0.05 -0.04 2.71 2.64 1oa9A1 ASP 120 HB3 -0.18 -0.14 0.13 -0.04 2.70 2.48 1oa9A1 LEU 121 H 0.21 0.55 0.16 -0.55 8.37 8.75 1oa9A1 LEU 121 HA 0.17 0.08 0.54 -0.75 4.35 4.39 1oa9A1 LEU 121 HB2 0.16 0.01 0.14 -0.04 1.64 1.90 1oa9A1 LEU 121 HB3 0.06 0.07 -0.03 -0.04 1.64 1.70 1oa9A1 LEU 121 HG 0.19 0.08 0.03 -0.04 1.64 1.90 1oa9A1 LEU 121 HD13 0.24 0.00 -0.08 -0.04 0.93 1.05 1oa9A1 LEU 121 HD23 0.04 -0.03 -0.18 -0.04 0.89 0.69 1oa9A1 ASN 122 H 0.19 0.62 0.31 -0.55 8.53 9.10 1oa9A1 ASN 122 HA 0.03 0.14 0.58 -0.75 4.76 4.76 1oa9A1 ASN 122 HB2 0.28 0.00 0.20 -0.04 2.88 3.32 1oa9A1 ASN 122 HB3 0.15 0.04 0.05 -0.04 2.79 2.99 1oa9A1 ASN 122 HD21 0.04 -0.13 -0.12 -0.04 7.03 6.78 1oa9A1 ASN 122 HD22 -0.08 0.21 -0.01 -0.04 7.74 7.81 1oa9A1 ILE 123 H 0.31 0.58 0.22 -0.55 8.25 8.81 1oa9A1 ILE 123 HA 0.22 0.25 0.77 -0.75 4.18 4.66 1oa9A1 ILE 123 HB 0.23 -0.14 0.01 -0.04 1.89 1.94 1oa9A1 ILE 123 HG12 0.10 0.12 -0.14 -0.04 1.49 1.53 1oa9A1 ILE 123 HG13 0.15 -0.06 -0.78 -0.04 1.21 0.48 1oa9A1 ILE 123 HG23 0.22 0.05 -0.22 -0.04 0.93 0.93 1oa9A1 ILE 123 HD13 0.08 -0.02 -0.09 -0.04 0.88 0.81 1oa9A1 PRO 124 HA -0.43 -0.09 0.38 -0.51 4.44 3.80 1oa9A1 PRO 124 HB2 -0.16 0.05 0.13 -0.04 2.28 2.26 1oa9A1 PRO 124 HB3 -0.56 -0.00 0.10 -0.04 2.02 1.52 1oa9A1 PRO 124 HG2 -0.42 0.03 0.13 -0.04 2.03 1.73 1oa9A1 PRO 124 HG3 -1.68 0.03 0.03 -0.04 2.03 0.37 1oa9A1 PRO 124 HD2 -0.00 0.11 -0.16 -0.04 3.68 3.59 1oa9A1 PRO 124 HD3 0.11 0.23 0.03 -0.04 3.65 3.98 1oa9A1 GLY 125 H 0.23 0.06 0.19 -0.55 8.43 8.37 1oa9A1 GLY 125 HA2 0.41 0.02 0.33 -0.51 4.01 4.25 1oa9A1 GLY 125 HA3 0.49 0.18 0.60 -0.51 4.01 4.78 1oa9A1 GLY 126 H 0.27 0.59 -0.13 -0.55 8.43 8.61 1oa9A1 GLY 126 HA2 0.20 0.27 0.35 -0.51 4.01 4.32 1oa9A1 GLY 126 HA3 0.23 -0.01 0.08 -0.51 4.01 3.80 1oa9A1 GLY 127 H 0.23 -0.05 -0.43 -0.55 8.43 7.63 1oa9A1 GLY 127 HA2 0.12 0.12 0.25 -0.51 4.01 3.99 1oa9A1 GLY 127 HA3 0.14 0.03 0.82 -0.51 4.01 4.49 1oa9A1 VAL 128 H 0.06 0.21 0.17 -0.55 8.24 8.13 1oa9A1 VAL 128 HA 0.15 0.07 0.31 -0.75 4.13 3.90 1oa9A1 VAL 128 HB 0.05 -0.01 0.20 -0.04 2.12 2.32 1oa9A1 VAL 128 HG13 -0.05 0.03 -0.13 -0.04 0.97 0.77 1oa9A1 VAL 128 HG23 0.09 0.03 0.31 -0.04 0.95 1.34 1oa9A1 GLY 129 H -0.22 0.56 0.02 -0.55 8.43 8.25 1oa9A1 GLY 129 HA2 -0.86 -0.00 0.20 -0.51 4.01 2.84 1oa9A1 GLY 129 HA3 -0.11 0.00 0.52 -0.51 4.01 3.91 1oa9A1 LEU 130 H -0.15 0.08 0.16 -0.55 8.37 7.91 1oa9A1 LEU 130 HA -0.18 0.06 0.36 -0.75 4.35 3.84 1oa9A1 LEU 130 HB2 -0.31 -0.04 0.18 -0.04 1.64 1.43 1oa9A1 LEU 130 HB3 -1.28 0.00 0.03 -0.04 1.64 0.35 1oa9A1 LEU 130 HG -0.12 -0.00 0.04 -0.04 1.64 1.52 1oa9A1 LEU 130 HD13 -0.38 -0.00 0.01 -0.04 0.93 0.51 1oa9A1 LEU 130 HD23 -0.26 0.01 0.03 -0.04 0.89 0.63 1oa9A1 PHE 131 H -0.13 0.05 -0.03 -0.55 8.34 7.68 1oa9A1 PHE 131 HA 0.01 0.23 0.83 -0.75 4.62 4.94 1oa9A1 PHE 131 HB2 0.03 -0.06 0.01 -0.04 3.15 3.09 1oa9A1 PHE 131 HB3 0.02 -0.01 0.08 -0.04 3.06 3.10 1oa9A1 PHE 131 HD2 0.02 0.02 -0.01 -0.04 7.28 7.27 1oa9A1 PHE 131 HE2 0.00 0.02 -0.02 -0.04 7.38 7.34 1oa9A1 PHE 131 HZ 0.00 0.02 -0.02 -0.04 7.32 7.28 1oa9A1 ASP 132 H 0.17 0.22 0.06 -0.55 8.40 8.30 1oa9A1 ASP 132 HA 0.09 0.12 0.86 -0.75 4.63 4.94 1oa9A1 ASP 132 HB2 0.03 0.15 -0.12 -0.04 2.71 2.73 1oa9A1 ASP 132 HB3 0.05 0.05 0.14 -0.04 2.70 2.89 1oa9A1 GLY 133 H 0.09 0.65 0.24 -0.55 8.43 8.86 1oa9A1 GLY 133 HA2 0.07 0.24 0.70 -0.51 4.01 4.52 1oa9A1 GLY 133 HA3 0.10 -0.02 0.17 -0.51 4.01 3.76 1oa9A1 CYS 134 H 0.02 0.11 -0.09 -0.55 8.50 7.99 1oa9A1 CYS 134 HA -0.46 0.12 0.38 -0.75 4.58 3.87 1oa9A1 CYS 134 HB2 -0.05 -0.01 0.02 -0.04 2.97 2.89 1oa9A1 CYS 134 HB3 -0.28 0.04 -0.10 -0.04 2.97 2.60 1oa9A1 THR 135 H -0.09 0.14 -0.31 -0.55 8.28 7.47 1oa9A1 THR 135 HA -0.14 0.09 0.04 -0.75 4.39 3.63 1oa9A1 THR 135 HB -0.03 0.11 0.03 -0.04 4.32 4.38 1oa9A1 THR 135 HG23 -0.02 0.03 -0.19 -0.04 1.22 0.99 1oa9A1 PRO 136 HA -0.02 0.07 0.39 -0.51 4.44 4.38 1oa9A1 PRO 136 HB2 0.21 0.11 0.06 -0.04 2.28 2.62 1oa9A1 PRO 136 HB3 0.08 0.03 0.08 -0.04 2.02 2.17 1oa9A1 PRO 136 HG2 0.05 0.09 0.14 -0.04 2.03 2.26 1oa9A1 PRO 136 HG3 0.02 0.00 0.04 -0.04 2.03 2.05 1oa9A1 PRO 136 HD2 0.01 -0.06 -0.47 -0.04 3.68 3.12 1oa9A1 PRO 136 HD3 -0.02 0.06 0.02 -0.04 3.65 3.67 1oa9A1 GLN 137 H -0.22 0.41 -0.20 -0.55 8.47 7.91 1oa9A1 GLN 137 HA -0.78 0.02 0.38 -0.75 4.36 3.22 1oa9A1 GLN 137 HB2 -0.69 0.08 0.09 -0.04 2.15 1.59 1oa9A1 GLN 137 HB3 -0.96 -0.04 0.09 -0.04 2.02 1.07 1oa9A1 GLN 137 HG2 -0.62 0.12 0.05 -0.04 2.40 1.90 1oa9A1 GLN 137 HG3 -2.18 -0.08 0.03 -0.04 2.39 0.13 1oa9A1 GLN 137 HE21 -0.84 -0.04 -0.06 -0.04 6.97 5.99 1oa9A1 GLN 137 HE22 -0.96 0.22 0.04 -0.04 7.69 6.94 1oa9A1 PHE 138 H -0.75 0.33 -0.08 -0.55 8.34 7.29 1oa9A1 PHE 138 HA -0.10 0.15 0.64 -0.75 4.62 4.56 1oa9A1 PHE 138 HB2 -0.04 -0.01 0.21 -0.04 3.15 3.27 1oa9A1 PHE 138 HB3 -0.12 0.11 -0.06 -0.04 3.06 2.94 1oa9A1 PHE 138 HD2 -0.16 0.11 -0.20 -0.04 7.28 6.99 1oa9A1 PHE 138 HE2 -0.02 0.04 -0.24 -0.04 7.38 7.12 1oa9A1 PHE 138 HZ 0.00 -0.09 -0.10 -0.04 7.32 7.09 1oa9A1 GLY 139 H -0.16 0.58 0.11 -0.55 8.43 8.42 1oa9A1 GLY 139 HA2 -0.02 -0.01 0.40 -0.51 4.01 3.87 1oa9A1 GLY 139 HA3 0.06 0.16 0.84 -0.51 4.01 4.55 1oa9A1 GLY 140 H -0.35 0.26 -0.15 -0.55 8.43 7.65 1oa9A1 GLY 140 HA2 -0.16 -0.25 -0.27 -0.51 4.01 2.81 1oa9A1 GLY 140 HA3 -0.03 0.17 0.53 -0.51 4.01 4.16 1oa9A1 LEU 141 H 0.00 0.06 0.07 -0.55 8.37 7.96 1oa9A1 LEU 141 HA -0.13 0.26 0.81 -0.75 4.35 4.54 1oa9A1 LEU 141 HB2 -0.00 -0.09 0.06 -0.04 1.64 1.57 1oa9A1 LEU 141 HB3 -0.29 0.13 0.04 -0.04 1.64 1.49 1oa9A1 LEU 141 HG 0.22 -0.11 -0.16 -0.04 1.64 1.55 1oa9A1 LEU 141 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 1oa9A1 LEU 141 HD23 -0.73 0.05 -0.03 -0.04 0.89 0.14 1oa9A1 PRO 142 HA 0.04 0.12 0.49 -0.51 4.44 4.59 1oa9A1 PRO 142 HB2 0.11 -0.06 0.05 -0.04 2.28 2.34 1oa9A1 PRO 142 HB3 0.06 0.05 0.05 -0.04 2.02 2.15 1oa9A1 PRO 142 HG2 0.30 -0.02 -0.04 -0.04 2.03 2.23 1oa9A1 PRO 142 HG3 0.20 0.10 0.02 -0.04 2.03 2.31 1oa9A1 PRO 142 HD2 -0.54 0.06 0.17 -0.04 3.68 3.32 1oa9A1 PRO 142 HD3 -0.09 0.22 0.07 -0.04 3.65 3.81 1oa9A1 GLY 143 H 0.08 0.06 0.04 -0.55 8.43 8.06 1oa9A1 GLY 143 HA2 0.11 -0.02 0.07 -0.51 4.01 3.67 1oa9A1 GLY 143 HA3 0.14 0.13 0.41 -0.51 4.01 4.18 1oa9A1 ALA 144 H 0.11 0.49 -0.02 -0.55 8.40 8.44 1oa9A1 ALA 144 HA 0.07 0.03 0.45 -0.75 4.34 4.14 1oa9A1 ALA 144 HB3 0.10 0.03 0.05 -0.04 1.41 1.55 1oa9A1 ARG 145 H 0.06 0.13 0.15 -0.55 8.46 8.25 1oa9A1 ARG 145 HA -0.04 0.04 0.40 -0.75 4.34 3.99 1oa9A1 ARG 145 HB2 0.00 0.03 0.15 -0.04 1.90 2.04 1oa9A1 ARG 145 HB3 0.04 -0.04 0.11 -0.04 1.80 1.87 1oa9A1 ARG 145 HG2 -0.65 -0.05 -0.15 -0.04 1.67 0.79 1oa9A1 ARG 145 HG3 -0.17 -0.01 0.06 -0.04 1.67 1.50 1oa9A1 ARG 145 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 1oa9A1 ARG 145 HD3 0.06 -0.06 -0.02 -0.04 3.22 3.16 1oa9A1 TYR 146 H 0.20 0.13 -0.11 -0.55 8.29 7.95 1oa9A1 TYR 146 HA 0.10 0.15 0.92 -0.75 4.56 4.97 1oa9A1 TYR 146 HB2 0.05 -0.02 0.12 -0.04 3.06 3.17 1oa9A1 TYR 146 HB3 0.06 0.07 0.01 -0.04 2.98 3.08 1oa9A1 TYR 146 HD2 0.03 0.01 -0.01 -0.04 7.15 7.14 1oa9A1 TYR 146 HE2 -0.02 -0.01 -0.07 -0.04 6.85 6.71 1oa9A1 GLY 147 H 0.19 0.33 0.21 -0.55 8.43 8.61 1oa9A1 GLY 147 HA2 0.17 0.00 0.41 -0.51 4.01 4.08 1oa9A1 GLY 147 HA3 0.15 0.10 0.80 -0.51 4.01 4.56 1oa9A1 GLY 148 H 0.13 0.10 -0.63 -0.55 8.43 7.49 1oa9A1 GLY 148 HA2 0.14 0.05 0.09 -0.51 4.01 3.78 1oa9A1 GLY 148 HA3 0.19 0.19 -0.01 -0.51 4.01 3.87 1oa9A1 ILE 149 H 0.24 0.43 0.23 -0.55 8.25 8.60 1oa9A1 ILE 149 HA 0.16 -0.10 0.44 -0.75 4.18 3.93 1oa9A1 ILE 149 HB 0.17 -0.21 0.10 -0.04 1.89 1.91 1oa9A1 ILE 149 HG12 0.30 0.25 0.09 -0.04 1.49 2.09 1oa9A1 ILE 149 HG13 0.39 0.00 -0.37 -0.04 1.21 1.19 1oa9A1 ILE 149 HG23 0.33 0.01 -0.14 -0.04 0.93 1.08 1oa9A1 ILE 149 HD13 0.08 0.06 -0.13 -0.04 0.88 0.84 1oa9A1 SER 150 H 0.14 -0.03 0.18 -0.55 8.46 8.20 1oa9A1 SER 150 HA 0.21 0.36 0.90 -0.75 4.49 5.21 1oa9A1 SER 150 HB2 0.11 0.02 0.10 -0.04 3.95 4.13 1oa9A1 SER 150 HB3 0.11 0.06 -0.03 -0.04 3.93 4.03 1oa9A1 SER 151 H 0.08 0.05 0.10 -0.55 8.46 8.14 1oa9A1 SER 151 HA -0.13 0.29 0.91 -0.75 4.49 4.81 1oa9A1 SER 151 HB2 -0.08 -0.09 0.04 -0.04 3.95 3.78 1oa9A1 SER 151 HB3 -0.14 -0.05 0.07 -0.04 3.93 3.78 1oa9A1 ARG 152 H -0.89 0.24 0.13 -0.55 8.46 7.39 1oa9A1 ARG 152 HA -1.21 0.17 0.32 -0.75 4.34 2.87 1oa9A1 ARG 152 HB2 -0.79 0.08 0.12 -0.04 1.90 1.27 1oa9A1 ARG 152 HB3 -0.36 -0.03 0.06 -0.04 1.80 1.43 1oa9A1 ARG 152 HG2 -0.19 -0.03 -0.08 -0.04 1.67 1.33 1oa9A1 ARG 152 HG3 -0.14 0.05 0.04 -0.04 1.67 1.58 1oa9A1 ARG 152 HD2 -0.02 0.07 -0.03 -0.04 3.22 3.20 1oa9A1 ARG 152 HD3 -0.09 -0.03 -0.04 -0.04 3.22 3.02 1oa9A1 GLN 153 H -0.26 0.07 -0.20 -0.55 8.47 7.53 1oa9A1 GLN 153 HA -0.13 0.10 0.32 -0.75 4.36 3.89 1oa9A1 GLN 153 HB2 -0.10 0.01 0.08 -0.04 2.15 2.09 1oa9A1 GLN 153 HB3 -0.09 -0.02 -0.01 -0.04 2.02 1.86 1oa9A1 GLN 153 HG2 -0.06 0.02 0.06 -0.04 2.40 2.37 1oa9A1 GLN 153 HG3 -0.05 0.02 -0.01 -0.04 2.39 2.31 1oa9A1 GLN 153 HE21 -0.01 0.01 -0.07 -0.04 6.97 6.86 1oa9A1 GLN 153 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.59 1oa9A1 GLU 154 H -0.15 0.21 -0.45 -0.55 8.60 7.67 1oa9A1 GLU 154 HA 0.00 0.04 0.33 -0.75 4.29 3.90 1oa9A1 GLU 154 HB2 -0.00 0.25 0.10 -0.04 2.09 2.39 1oa9A1 GLU 154 HB3 0.13 0.00 0.03 -0.04 1.99 2.11 1oa9A1 GLU 154 HG2 0.04 0.04 0.03 -0.04 2.34 2.41 1oa9A1 GLU 154 HG3 -0.01 -0.07 0.03 -0.04 2.34 2.26 1oa9A1 CYS 155 H -0.25 0.52 -0.39 -0.55 8.50 7.83 1oa9A1 CYS 155 HA -1.18 0.03 0.38 -0.75 4.58 3.05 1oa9A1 CYS 155 HB2 -0.25 0.08 0.01 -0.04 2.97 2.77 1oa9A1 CYS 155 HB3 -0.42 -0.03 0.02 -0.04 2.97 2.49 1oa9A1 ASP 156 H -0.11 0.46 -0.24 -0.55 8.40 7.97 1oa9A1 ASP 156 HA -0.06 0.02 0.30 -0.75 4.63 4.14 1oa9A1 ASP 156 HB2 -0.03 0.10 0.09 -0.04 2.71 2.82 1oa9A1 ASP 156 HB3 -0.03 -0.04 0.04 -0.04 2.70 2.63 1oa9A1 SER 157 H 0.11 0.25 -0.48 -0.55 8.46 7.79 1oa9A1 SER 157 HA 0.04 0.14 0.73 -0.75 4.49 4.65 1oa9A1 SER 157 HB2 0.06 -0.02 0.09 -0.04 3.95 4.04 1oa9A1 SER 157 HB3 0.06 -0.08 0.01 -0.04 3.93 3.88 1oa9A1 PHE 158 H 0.33 0.48 -0.14 -0.55 8.34 8.46 1oa9A1 PHE 158 HA -0.11 0.05 0.41 -0.75 4.62 4.22 1oa9A1 PHE 158 HB2 -0.11 0.16 0.02 -0.04 3.15 3.18 1oa9A1 PHE 158 HB3 -0.19 -0.02 -0.08 -0.04 3.06 2.73 1oa9A1 PHE 158 HD2 -0.10 -0.05 -0.07 -0.04 7.28 7.02 1oa9A1 PHE 158 HE2 -0.01 -0.06 -0.30 -0.04 7.38 6.97 1oa9A1 PHE 158 HZ 0.07 -0.03 -0.02 -0.04 7.32 7.30 1oa9A1 PRO 159 HA -0.17 0.08 0.49 -0.51 4.44 4.33 1oa9A1 PRO 159 HB2 -0.39 -0.03 0.01 -0.04 2.28 1.83 1oa9A1 PRO 159 HB3 -0.33 0.11 0.12 -0.04 2.02 1.87 1oa9A1 PRO 159 HG2 -0.40 -0.12 0.08 -0.04 2.03 1.55 1oa9A1 PRO 159 HG3 -1.05 0.07 0.04 -0.04 2.03 1.05 1oa9A1 PRO 159 HD2 -0.40 0.02 0.19 -0.04 3.68 3.45 1oa9A1 PRO 159 HD3 -0.55 0.24 0.14 -0.04 3.65 3.44 1oa9A1 GLU 160 H -0.15 0.13 0.16 -0.55 8.60 8.20 1oa9A1 GLU 160 HA -0.13 0.09 0.30 -0.75 4.29 3.79 1oa9A1 GLU 160 HB2 -0.12 0.01 0.19 -0.04 2.09 2.12 1oa9A1 GLU 160 HB3 -0.16 0.03 0.08 -0.04 1.99 1.89 1oa9A1 GLU 160 HG2 -0.08 -0.01 0.02 -0.04 2.34 2.23 1oa9A1 GLU 160 HG3 -0.10 -0.02 -0.03 -0.04 2.34 2.15 1oa9A1 PRO 161 HA -0.26 0.06 0.36 -0.51 4.44 4.09 1oa9A1 PRO 161 HB2 -1.09 0.01 -0.07 -0.04 2.28 1.08 1oa9A1 PRO 161 HB3 -0.44 0.01 0.05 -0.04 2.02 1.60 1oa9A1 PRO 161 HG2 -0.90 0.08 -0.02 -0.04 2.03 1.14 1oa9A1 PRO 161 HG3 -0.34 0.04 0.03 -0.04 2.03 1.72 1oa9A1 PRO 161 HD2 -0.69 0.08 -0.30 -0.04 3.68 2.73 1oa9A1 PRO 161 HD3 -0.32 0.04 0.05 -0.04 3.65 3.39 1oa9A1 LEU 162 H -0.37 0.53 -0.39 -0.55 8.37 7.60 1oa9A1 LEU 162 HA -0.32 0.16 0.81 -0.75 4.35 4.24 1oa9A1 LEU 162 HB2 -0.16 0.17 0.02 -0.04 1.64 1.64 1oa9A1 LEU 162 HB3 -0.22 -0.11 0.07 -0.04 1.64 1.34 1oa9A1 LEU 162 HG -0.34 -0.03 -0.09 -0.04 1.64 1.13 1oa9A1 LEU 162 HD13 -0.10 -0.01 -0.03 -0.04 0.93 0.75 1oa9A1 LEU 162 HD23 -0.60 0.01 -0.06 -0.04 0.89 0.19 1oa9A1 LYS 163 H -0.15 0.52 -0.15 -0.55 8.42 8.08 1oa9A1 LYS 163 HA -0.18 0.02 0.38 -0.75 4.32 3.79 1oa9A1 LYS 163 HB2 -0.10 0.15 0.10 -0.04 1.87 1.98 1oa9A1 LYS 163 HB3 -0.10 -0.10 -0.08 -0.04 1.79 1.47 1oa9A1 LYS 163 HG2 -0.10 0.08 -0.10 -0.04 1.46 1.29 1oa9A1 LYS 163 HG3 -0.08 0.08 -0.29 -0.04 1.46 1.13 1oa9A1 LYS 163 HD2 -0.07 -0.07 -0.05 -0.04 1.69 1.45 1oa9A1 LYS 163 HD3 -0.08 -0.12 -0.14 -0.04 1.68 1.30 1oa9A1 LYS 163 HE2 -0.02 0.05 -0.16 -0.04 2.99 2.81 1oa9A1 LYS 163 HE3 -0.04 0.09 -0.13 -0.04 2.99 2.86 1oa9A1 PRO 164 HA 0.03 0.01 0.48 -0.51 4.44 4.45 1oa9A1 PRO 164 HB2 0.01 0.07 -0.01 -0.04 2.28 2.32 1oa9A1 PRO 164 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.04 1oa9A1 PRO 164 HG2 -0.08 0.08 0.03 -0.04 2.03 2.01 1oa9A1 PRO 164 HG3 -0.09 0.04 0.03 -0.04 2.03 1.97 1oa9A1 PRO 164 HD2 -0.13 0.14 -0.26 -0.04 3.68 3.38 1oa9A1 PRO 164 HD3 -0.09 0.11 0.07 -0.04 3.65 3.71 1oa9A1 GLY 165 H -0.07 0.25 -0.22 -0.55 8.43 7.85 1oa9A1 GLY 165 HA2 0.07 0.20 0.52 -0.51 4.01 4.29 1oa9A1 GLY 165 HA3 -0.04 0.06 0.35 -0.51 4.01 3.88 1oa9A1 CYS 166 H -0.07 0.37 -0.19 -0.55 8.50 8.06 1oa9A1 CYS 166 HA 0.07 0.24 0.41 -0.75 4.58 4.54 1oa9A1 CYS 166 HB2 -0.26 0.01 0.06 -0.04 2.97 2.74 1oa9A1 CYS 166 HB3 -0.27 0.09 0.17 -0.04 2.97 2.91 1oa9A1 GLN 167 H 0.06 0.54 -0.15 -0.55 8.47 8.37 1oa9A1 GLN 167 HA 0.23 -0.00 0.48 -0.75 4.36 4.31 1oa9A1 GLN 167 HB2 0.08 0.10 0.12 -0.04 2.15 2.41 1oa9A1 GLN 167 HB3 0.09 -0.08 -0.01 -0.04 2.02 1.98 1oa9A1 GLN 167 HG2 -0.04 -0.08 -0.02 -0.04 2.40 2.23 1oa9A1 GLN 167 HG3 -0.06 0.05 -0.02 -0.04 2.39 2.32 1oa9A1 GLN 167 HE21 -0.05 -0.01 -0.09 -0.04 6.97 6.78 1oa9A1 GLN 167 HE22 -0.08 -0.02 -0.09 -0.04 7.69 7.46 1oa9A1 TRP 168 H 0.35 0.65 -0.14 -0.55 7.97 8.28 1oa9A1 TRP 168 HA 0.15 -0.12 0.38 -0.75 4.62 4.28 1oa9A1 TRP 168 HB2 0.10 0.09 0.15 -0.04 3.23 3.53 1oa9A1 TRP 168 HB3 0.07 0.29 0.17 -0.04 3.23 3.71 1oa9A1 TRP 168 HD1 0.05 -0.11 -0.02 -0.04 7.22 7.10 1oa9A1 TRP 168 HE1 -0.66 0.01 -0.28 -0.04 10.20 9.23 1oa9A1 TRP 168 HE3 -0.05 0.12 -0.18 -0.04 7.59 7.44 1oa9A1 TRP 168 HZ2 -0.40 0.01 -0.20 -0.04 7.44 6.81 1oa9A1 TRP 168 HZ3 -0.74 0.02 -0.10 -0.04 7.13 6.27 1oa9A1 TRP 168 HH2 -0.53 0.02 -0.13 -0.04 7.19 6.51 1oa9A1 ARG 169 H 0.39 0.44 -0.49 -0.55 8.46 8.24 1oa9A1 ARG 169 HA -0.10 -0.01 0.28 -0.75 4.34 3.76 1oa9A1 ARG 169 HB2 0.20 0.07 0.02 -0.04 1.90 2.14 1oa9A1 ARG 169 HB3 -0.13 0.20 -0.00 -0.04 1.80 1.83 1oa9A1 ARG 169 HG2 -0.38 -0.10 -0.23 -0.04 1.67 0.91 1oa9A1 ARG 169 HG3 0.12 -0.02 -0.05 -0.04 1.67 1.67 1oa9A1 ARG 169 HD2 0.05 -0.04 -0.14 -0.04 3.22 3.05 1oa9A1 ARG 169 HD3 -0.12 0.07 -0.16 -0.04 3.22 2.97 1oa9A1 PHE 170 H 0.27 0.45 -0.29 -0.55 8.34 8.23 1oa9A1 PHE 170 HA -0.02 0.05 0.67 -0.75 4.62 4.57 1oa9A1 PHE 170 HB2 -0.01 0.06 0.02 -0.04 3.15 3.19 1oa9A1 PHE 170 HB3 -0.02 -0.04 0.12 -0.04 3.06 3.08 1oa9A1 PHE 170 HD2 0.01 0.10 0.01 -0.04 7.28 7.36 1oa9A1 PHE 170 HE2 0.01 0.19 -0.30 -0.04 7.38 7.24 1oa9A1 PHE 170 HZ 0.04 0.03 -0.55 -0.04 7.32 6.80 1oa9A1 ASP 171 H 0.00 0.41 -0.34 -0.55 8.40 7.92 1oa9A1 ASP 171 HA 0.02 0.22 0.98 -0.75 4.63 5.09 1oa9A1 ASP 171 HB2 0.08 -0.06 0.20 -0.04 2.71 2.88 1oa9A1 ASP 171 HB3 0.07 -0.00 0.08 -0.04 2.70 2.81 1oa9A1 TRP 172 H 0.02 0.13 0.16 -0.55 7.97 7.73 1oa9A1 TRP 172 HA -0.14 0.07 0.32 -0.75 4.62 4.12 1oa9A1 TRP 172 HB2 -0.08 -0.07 0.11 -0.04 3.23 3.15 1oa9A1 TRP 172 HB3 -0.83 0.01 0.02 -0.04 3.23 2.40 1oa9A1 TRP 172 HD1 0.05 -0.07 -0.05 -0.04 7.22 7.11 1oa9A1 TRP 172 HE1 0.05 -0.07 -0.33 -0.04 10.20 9.81 1oa9A1 TRP 172 HE3 -0.41 0.01 -0.52 -0.04 7.59 6.62 1oa9A1 TRP 172 HZ2 0.14 0.07 -0.44 -0.04 7.44 7.17 1oa9A1 TRP 172 HZ3 0.59 -0.01 -0.21 -0.04 7.13 7.45 1oa9A1 TRP 172 HH2 0.46 0.01 -0.37 -0.04 7.19 7.25 1oa9A1 PHE 173 H -0.46 0.32 -0.27 -0.55 8.34 7.38 1oa9A1 PHE 173 HA -0.41 0.10 0.41 -0.75 4.62 3.97 1oa9A1 PHE 173 HB2 -1.80 -0.04 -0.07 -0.04 3.15 1.21 1oa9A1 PHE 173 HB3 -0.57 0.31 0.09 -0.04 3.06 2.85 1oa9A1 PHE 173 HD2 -0.03 0.03 -0.05 -0.04 7.28 7.19 1oa9A1 PHE 173 HE2 -0.13 0.06 -0.05 -0.04 7.38 7.21 1oa9A1 PHE 173 HZ 0.00 -0.01 -0.07 -0.04 7.32 7.20 1oa9A1 GLN 174 H -0.21 0.24 -0.72 -0.55 8.47 7.24 1oa9A1 GLN 174 HA -0.13 0.10 0.11 -0.75 4.36 3.69 1oa9A1 GLN 174 HB2 -0.33 0.04 -0.26 -0.04 2.15 1.55 1oa9A1 GLN 174 HB3 -0.19 -0.09 0.13 -0.04 2.02 1.83 1oa9A1 GLN 174 HG2 -0.27 0.27 -0.18 -0.04 2.40 2.18 1oa9A1 GLN 174 HG3 -0.26 -0.01 -0.12 -0.04 2.39 1.96 1oa9A1 GLN 174 HE21 -0.06 -0.15 0.05 -0.04 6.97 6.77 1oa9A1 GLN 174 HE22 -0.10 0.49 0.08 -0.04 7.69 8.12 1oa9A1 ASN 175 H -0.20 0.65 -0.06 -0.55 8.53 8.37 1oa9A1 ASN 175 HA -0.24 0.05 0.15 -0.75 4.76 3.96 1oa9A1 ASN 175 HB2 -0.07 -0.10 -0.12 -0.04 2.88 2.55 1oa9A1 ASN 175 HB3 -0.07 0.09 -0.02 -0.04 2.79 2.75 1oa9A1 ASN 175 HD21 0.10 0.02 0.04 -0.04 7.03 7.14 1oa9A1 ASN 175 HD22 0.08 -0.05 0.03 -0.04 7.74 7.76 1oa9A1 ALA 176 H -0.69 0.36 -0.32 -0.55 8.40 7.21 1oa9A1 ALA 176 HA -0.32 -0.02 0.44 -0.75 4.34 3.69 1oa9A1 ALA 176 HB3 -1.05 -0.00 0.06 -0.04 1.41 0.38 1oa9A1 ASP 177 H -0.13 0.09 0.17 -0.55 8.40 7.99 1oa9A1 ASP 177 HA 0.03 0.15 0.78 -0.75 4.63 4.84 1oa9A1 ASP 177 HB2 -0.01 0.08 0.11 -0.04 2.71 2.85 1oa9A1 ASP 177 HB3 -0.02 -0.06 0.21 -0.04 2.70 2.79 1oa9A1 ASN 178 H 0.13 0.20 0.06 -0.55 8.53 8.37 1oa9A1 ASN 178 HA 0.17 0.04 0.17 -0.75 4.76 4.38 1oa9A1 ASN 178 HB2 0.07 0.03 -0.04 -0.04 2.88 2.90 1oa9A1 ASN 178 HB3 0.10 0.11 0.27 -0.04 2.79 3.23 1oa9A1 ASN 178 HD21 0.10 -0.05 0.00 -0.04 7.03 7.04 1oa9A1 ASN 178 HD22 0.08 -0.01 -0.03 -0.04 7.74 7.73 1oa9A1 PRO 179 HA 0.04 -0.00 0.40 -0.51 4.44 4.36 1oa9A1 PRO 179 HB2 0.04 0.11 0.03 -0.04 2.28 2.42 1oa9A1 PRO 179 HB3 -0.19 -0.05 -0.05 -0.04 2.02 1.70 1oa9A1 PRO 179 HG2 0.12 0.02 -0.04 -0.04 2.03 2.08 1oa9A1 PRO 179 HG3 -0.63 0.04 -0.06 -0.04 2.03 1.34 1oa9A1 PRO 179 HD2 0.22 0.05 -0.04 -0.04 3.68 3.87 1oa9A1 PRO 179 HD3 -0.13 0.06 -0.47 -0.04 3.65 3.08 1oa9A1 SER 180 H 0.09 0.00 0.18 -0.55 8.46 8.18 1oa9A1 SER 180 HA -0.09 0.13 0.79 -0.75 4.49 4.57 1oa9A1 SER 180 HB2 -0.16 0.15 0.28 -0.04 3.95 4.18 1oa9A1 SER 180 HB3 -0.03 -0.00 0.16 -0.04 3.93 4.01 1oa9A1 PHE 181 H -0.48 0.51 0.38 -0.55 8.34 8.20 1oa9A1 PHE 181 HA 0.05 0.04 0.74 -0.75 4.62 4.69 1oa9A1 PHE 181 HB2 -0.17 0.04 -0.22 -0.04 3.15 2.76 1oa9A1 PHE 181 HB3 -0.05 0.07 -0.46 -0.04 3.06 2.58 1oa9A1 PHE 181 HD2 0.12 0.15 -0.65 -0.04 7.28 6.86 1oa9A1 PHE 181 HE2 -0.39 0.00 -0.47 -0.04 7.38 6.48 1oa9A1 PHE 181 HZ -0.10 -0.03 -0.30 -0.04 7.32 6.84 1oa9A1 THR 182 H 0.18 0.53 0.37 -0.55 8.28 8.81 1oa9A1 THR 182 HA 0.16 0.26 1.04 -0.75 4.39 5.10 1oa9A1 THR 182 HB 0.04 0.11 0.13 -0.04 4.32 4.56 1oa9A1 THR 182 HG23 0.04 -0.03 -0.00 -0.04 1.22 1.18 1oa9A1 PHE 183 H -0.01 0.79 0.32 -0.55 8.34 8.89 1oa9A1 PHE 183 HA 0.00 0.25 0.71 -0.75 4.62 4.82 1oa9A1 PHE 183 HB2 -0.12 0.01 -0.16 -0.04 3.15 2.84 1oa9A1 PHE 183 HB3 -0.02 -0.04 -0.44 -0.04 3.06 2.52 1oa9A1 PHE 183 HD2 0.23 0.01 -0.44 -0.04 7.28 7.04 1oa9A1 PHE 183 HE2 0.11 0.03 -0.38 -0.04 7.38 7.11 1oa9A1 PHE 183 HZ 0.13 -0.09 -0.13 -0.04 7.32 7.19 1oa9A1 GLU 184 H 0.15 0.45 0.27 -0.55 8.60 8.91 1oa9A1 GLU 184 HA -0.02 0.11 0.76 -0.75 4.29 4.39 1oa9A1 GLU 184 HB2 0.04 -0.03 0.02 -0.04 2.09 2.08 1oa9A1 GLU 184 HB3 0.05 0.06 0.08 -0.04 1.99 2.13 1oa9A1 GLU 184 HG2 -0.03 -0.02 -0.43 -0.04 2.34 1.81 1oa9A1 GLU 184 HG3 0.00 -0.04 -0.06 -0.04 2.34 2.20 1oa9A1 ARG 185 H 0.14 0.10 0.15 -0.55 8.46 8.30 1oa9A1 ARG 185 HA -0.25 0.16 0.80 -0.75 4.34 4.30 1oa9A1 ARG 185 HB2 -0.10 -0.06 0.09 -0.04 1.90 1.79 1oa9A1 ARG 185 HB3 -0.10 -0.06 0.12 -0.04 1.80 1.72 1oa9A1 ARG 185 HG2 -0.79 0.08 -0.12 -0.04 1.67 0.79 1oa9A1 ARG 185 HG3 -0.92 0.20 0.16 -0.04 1.67 1.07 1oa9A1 ARG 185 HD2 -0.46 -0.00 0.01 -0.04 3.22 2.72 1oa9A1 ARG 185 HD3 -1.10 -0.05 -0.03 -0.04 3.22 2.01 1oa9A1 VAL 186 H -0.29 0.58 0.23 -0.55 8.24 8.21 1oa9A1 VAL 186 HA 0.06 0.19 0.75 -0.75 4.13 4.37 1oa9A1 VAL 186 HB -0.01 0.21 0.02 -0.04 2.12 2.30 1oa9A1 VAL 186 HG13 0.00 -0.01 -0.27 -0.04 0.97 0.66 1oa9A1 VAL 186 HG23 -0.11 -0.02 -0.35 -0.04 0.95 0.43 1oa9A1 GLN 187 H 0.04 0.55 -0.11 -0.55 8.47 8.41 1oa9A1 GLN 187 HA -0.02 -0.04 0.50 -0.75 4.36 4.05 1oa9A1 GLN 187 HB2 0.08 0.73 0.19 -0.04 2.15 3.11 1oa9A1 GLN 187 HB3 0.02 -0.06 0.05 -0.04 2.02 1.99 1oa9A1 GLN 187 HG2 -0.01 0.03 -0.37 -0.04 2.40 2.01 1oa9A1 GLN 187 HG3 0.02 -0.14 -0.08 -0.04 2.39 2.15 1oa9A1 GLN 187 HE21 0.02 -0.08 -0.01 -0.04 6.97 6.86 1oa9A1 GLN 187 HE22 0.01 -0.04 -0.07 -0.04 7.69 7.56 1oa9A1 CYS 188 H -0.08 0.04 0.18 -0.55 8.50 8.09 1oa9A1 CYS 188 HA -0.17 0.11 0.41 -0.75 4.58 4.18 1oa9A1 CYS 188 HB2 -0.07 -0.07 0.18 -0.04 2.97 2.97 1oa9A1 CYS 188 HB3 -0.09 -0.02 0.01 -0.04 2.97 2.83 1oa9A1 PRO 189 HA -0.05 0.12 0.49 -0.51 4.44 4.49 1oa9A1 PRO 189 HB2 -0.12 -0.14 0.06 -0.04 2.28 2.05 1oa9A1 PRO 189 HB3 -0.13 0.13 0.12 -0.04 2.02 2.10 1oa9A1 PRO 189 HG2 -0.63 -0.16 0.09 -0.04 2.03 1.28 1oa9A1 PRO 189 HG3 -1.40 0.10 0.07 -0.04 2.03 0.75 1oa9A1 PRO 189 HD2 -0.34 0.05 0.16 -0.04 3.68 3.52 1oa9A1 PRO 189 HD3 -0.28 0.28 0.15 -0.04 3.65 3.75 1oa9A1 GLU 190 H 0.03 0.18 0.16 -0.55 8.60 8.43 1oa9A1 GLU 190 HA 0.03 0.11 0.32 -0.75 4.29 4.00 1oa9A1 GLU 190 HB2 0.07 0.01 0.01 -0.04 2.09 2.14 1oa9A1 GLU 190 HB3 0.05 0.03 0.07 -0.04 1.99 2.10 1oa9A1 GLU 190 HG2 0.04 -0.01 0.10 -0.04 2.34 2.44 1oa9A1 GLU 190 HG3 0.04 0.03 0.04 -0.04 2.34 2.40 1oa9A1 GLU 191 H 0.12 0.07 -0.38 -0.55 8.60 7.86 1oa9A1 GLU 191 HA 0.19 0.10 0.35 -0.75 4.29 4.18 1oa9A1 GLU 191 HB2 0.46 -0.00 -0.01 -0.04 2.09 2.50 1oa9A1 GLU 191 HB3 0.67 0.08 -0.01 -0.04 1.99 2.69 1oa9A1 GLU 191 HG2 0.42 0.05 -0.01 -0.04 2.34 2.76 1oa9A1 GLU 191 HG3 0.26 0.04 -0.01 -0.04 2.34 2.59 1oa9A1 LEU 192 H 0.01 0.30 -0.28 -0.55 8.37 7.86 1oa9A1 LEU 192 HA 0.32 0.14 0.53 -0.75 4.35 4.59 1oa9A1 LEU 192 HB2 -0.10 0.09 0.09 -0.04 1.64 1.68 1oa9A1 LEU 192 HB3 -0.02 0.02 -0.01 -0.04 1.64 1.59 1oa9A1 LEU 192 HG -0.43 -0.11 -0.00 -0.04 1.64 1.06 1oa9A1 LEU 192 HD13 -0.46 0.03 -0.08 -0.04 0.93 0.38 1oa9A1 LEU 192 HD23 -0.38 0.01 0.00 -0.04 0.89 0.49 1oa9A1 VAL 193 H 0.03 0.35 -0.08 -0.55 8.24 7.99 1oa9A1 VAL 193 HA 0.05 0.04 0.30 -0.75 4.13 3.77 1oa9A1 VAL 193 HB 0.03 0.05 -0.02 -0.04 2.12 2.14 1oa9A1 VAL 193 HG13 0.02 -0.01 -0.30 -0.04 0.97 0.63 1oa9A1 VAL 193 HG23 -0.01 0.07 -0.03 -0.04 0.95 0.94 1oa9A1 ALA 194 H 0.11 0.34 -0.62 -0.55 8.40 7.69 1oa9A1 ALA 194 HA 0.10 0.02 0.39 -0.75 4.34 4.09 1oa9A1 ALA 194 HB3 0.09 0.03 0.05 -0.04 1.41 1.53 1oa9A1 ARG 195 H 0.18 0.42 -0.30 -0.55 8.46 8.21 1oa9A1 ARG 195 HA 0.12 0.08 0.64 -0.75 4.34 4.43 1oa9A1 ARG 195 HB2 0.29 0.02 0.12 -0.04 1.90 2.29 1oa9A1 ARG 195 HB3 0.17 -0.06 -0.06 -0.04 1.80 1.81 1oa9A1 ARG 195 HG2 0.19 0.31 0.15 -0.04 1.67 2.28 1oa9A1 ARG 195 HG3 0.29 -0.00 0.05 -0.04 1.67 1.97 1oa9A1 ARG 195 HD2 -0.03 -0.02 0.03 -0.04 3.22 3.16 1oa9A1 ARG 195 HD3 -0.02 -0.04 -0.06 -0.04 3.22 3.05 1oa9A1 THR 196 H 0.11 0.40 0.04 -0.55 8.28 8.28 1oa9A1 THR 196 HA 0.13 0.17 0.82 -0.75 4.39 4.75 1oa9A1 THR 196 HB -0.09 -0.07 0.11 -0.04 4.32 4.23 1oa9A1 THR 196 HG23 -0.46 0.02 -0.05 -0.04 1.22 0.69 1oa9A1 GLY 197 H 0.12 0.65 -0.04 -0.55 8.43 8.61 1oa9A1 GLY 197 HA2 0.07 0.05 0.29 -0.51 4.01 3.91 1oa9A1 GLY 197 HA3 -0.16 0.05 0.39 -0.51 4.01 3.78 1oa9A1 CYS 198 H -0.04 -0.02 -0.46 -0.55 8.50 7.44 1oa9A1 CYS 198 HA -0.13 0.23 0.96 -0.75 4.58 4.88 1oa9A1 CYS 198 HB2 -0.13 0.12 -0.52 -0.04 2.97 2.40 1oa9A1 CYS 198 HB3 -0.05 -0.11 -0.01 -0.04 2.97 2.76 1oa9A1 ARG 199 H -0.10 0.16 0.18 -0.55 8.46 8.14 1oa9A1 ARG 199 HA -0.05 0.20 0.95 -0.75 4.34 4.68 1oa9A1 ARG 199 HB2 -0.02 0.02 -0.08 -0.04 1.90 1.77 1oa9A1 ARG 199 HB3 -0.03 -0.03 0.07 -0.04 1.80 1.77 1oa9A1 ARG 199 HG2 0.00 -0.04 -0.05 -0.04 1.67 1.54 1oa9A1 ARG 199 HG3 -0.02 0.15 -0.38 -0.04 1.67 1.38 1oa9A1 ARG 199 HD2 0.01 -0.03 0.00 -0.04 3.22 3.15 1oa9A1 ARG 199 HD3 -0.02 -0.03 0.09 -0.04 3.22 3.22 1oa9A1 ARG 200 H -0.07 0.20 0.12 -0.55 8.46 8.16 1oa9A1 ARG 200 HA -0.20 0.24 0.56 -0.75 4.34 4.19 1oa9A1 ARG 200 HB2 -0.06 -0.07 0.03 -0.04 1.90 1.76 1oa9A1 ARG 200 HB3 -0.05 -0.10 0.05 -0.04 1.80 1.66 1oa9A1 ARG 200 HG2 -0.08 0.06 -0.14 -0.04 1.67 1.47 1oa9A1 ARG 200 HG3 -0.07 0.03 -0.22 -0.04 1.67 1.38 1oa9A1 ARG 200 HD2 -0.02 0.14 -0.39 -0.04 3.22 2.92 1oa9A1 ARG 200 HD3 -0.10 -0.09 -0.17 -0.04 3.22 2.82 1oa9A1 HIS 201 H -0.20 0.63 0.35 -0.55 8.41 8.64 1oa9A1 HIS 201 HA 0.00 0.10 0.49 -0.75 4.63 4.46 1oa9A1 HIS 201 HB2 0.01 -0.02 0.15 -0.04 3.26 3.36 1oa9A1 HIS 201 HB3 0.01 -0.02 0.05 -0.04 3.20 3.19 1oa9A1 HIS 201 HD2 -0.01 -0.00 -0.06 -0.04 6.97 6.85 1oa9A1 HIS 201 HE1 -0.03 0.03 -0.15 -0.04 7.75 7.57 1oa9A1 ASP 202 H 0.10 0.14 -0.07 -0.55 8.40 8.01 1oa9A1 ASP 202 HA 0.12 0.15 0.58 -0.75 4.63 4.72 1oa9A1 ASP 202 HB2 0.22 0.03 0.14 -0.04 2.71 3.05 1oa9A1 ASP 202 HB3 0.12 -0.01 0.07 -0.04 2.70 2.84 1oa9A1 ASP 203 H 0.08 0.34 -0.64 -0.55 8.40 7.63 1oa9A1 ASP 203 HA 0.13 0.10 0.39 -0.75 4.63 4.50 1oa9A1 ASP 203 HB2 0.00 0.17 0.11 -0.04 2.71 2.96 1oa9A1 ASP 203 HB3 0.03 0.04 -0.00 -0.04 2.70 2.73 1oa9A1 GLY 204 H 0.08 0.18 -0.10 -0.55 8.43 8.05 1oa9A1 GLY 204 HA2 0.05 0.09 0.35 -0.51 4.01 4.00 1oa9A1 GLY 204 HA3 0.05 0.00 0.27 -0.51 4.01 3.82 1oa9A1 GLY 205 H 0.11 0.12 -0.71 -0.55 8.43 7.41 1oa9A1 GLY 205 HA2 -0.07 0.00 0.34 -0.51 4.01 3.78 1oa9A1 GLY 205 HA3 -0.14 -0.01 0.22 -0.51 4.01 3.57 1oa9A1 PHE 206 H 0.30 0.55 -0.26 -0.55 8.34 8.37 1oa9A1 PHE 206 HA -0.01 0.06 0.82 -0.75 4.62 4.74 1oa9A1 PHE 206 HB2 -0.04 0.02 -0.09 -0.04 3.15 3.00 1oa9A1 PHE 206 HB3 -0.04 0.05 -0.11 -0.04 3.06 2.93 1oa9A1 PHE 206 HD2 -0.02 0.13 -0.01 -0.04 7.28 7.33 1oa9A1 PHE 206 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.29 1oa9A1 PHE 206 HZ 0.02 -0.05 -0.04 -0.04 7.32 7.21 1oa9A1 ALA 207 H 0.05 0.04 0.07 -0.55 8.40 8.02 1oa9A1 ALA 207 HA 0.04 0.11 0.58 -0.75 4.34 4.32 1oa9A1 ALA 207 HB3 0.01 -0.04 0.06 -0.04 1.41 1.40