============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. PHE 11 1.000 -17.452 -16.941 9.351 -99.200 -91.000 TYR 18 0.840 -7.991 -16.101 2.937 -99.200 -91.000 TYR 23 0.840 -3.997 -12.824 1.575 -99.200 -91.000 TRP 38 1.040 -22.304 -19.624 10.818 -99.200 -91.000 TRP6 38 1.020 -22.052 -17.380 11.480 -99.200 -91.000 PHE 41 1.000 -17.382 -15.831 14.410 -99.200 -91.000 PHE 42 1.000 -24.743 -18.351 15.897 -99.200 -91.000 PHE 45 1.000 -20.617 -15.253 18.346 -99.200 -91.000 PHE 47 1.000 -29.015 -19.569 20.911 -99.200 -91.000 TYR 58 0.840 -14.625 -16.539 19.621 -99.200 -91.000 PHE 61 1.000 -13.034 -19.240 13.488 -99.200 -91.000 PHE 62 1.000 -9.049 -17.993 16.456 -99.200 -91.000 PHE 76 1.000 4.607 -12.376 15.725 -99.200 -91.000 TRP 77 1.040 0.643 -5.654 13.608 -99.200 -91.000 TRP6 77 1.020 -1.058 -4.271 14.474 -99.200 -91.000 TYR 81 0.840 -4.169 -2.482 10.873 -99.200 -91.000 HIS 85 0.900 -1.457 -4.716 9.078 -99.200 -91.000 TYR 87 0.840 9.035 -2.977 5.308 -99.200 -91.000 TYR 94 0.840 8.665 -8.624 6.492 -99.200 -91.000 TYR 104 0.840 -9.990 -11.391 3.375 -99.200 -91.000 TRP 111 1.040 -18.487 -11.773 17.132 -99.200 -91.000 TRP6 111 1.020 -16.449 -11.047 16.203 -99.200 -91.000 PHE 120 1.000 -26.987 -13.324 15.542 -99.200 -91.000 PHE 128 1.000 -17.269 -7.310 23.222 -99.200 -91.000 PHE 139 1.000 -11.891 -13.858 16.492 -99.200 -91.000 TRP 140 1.040 -9.874 -9.600 17.134 -99.200 -91.000 TRP6 140 1.020 -9.039 -10.209 15.030 -99.200 -91.000 TYR 147 0.840 0.264 -14.266 12.754 -99.200 -91.000 HIS 149 0.900 1.597 -23.566 18.895 -99.200 -91.000 TYR 157 0.840 6.913 -6.509 18.481 -99.200 -91.000 TYR 169 0.840 8.167 -6.683 25.532 -99.200 -91.000 PHE 174 1.000 -4.639 -8.391 22.218 -99.200 -91.000 PHE 175 1.000 6.004 -9.181 20.284 -99.200 -91.000 TYR 178 0.840 -3.605 -12.755 24.468 -99.200 -91.000 HIS 196 0.900 13.600 6.013 16.246 -99.200 -91.000 HIS 222 0.900 18.380 -21.396 24.963 -99.200 -91.000 PHE 223 1.000 12.693 -18.125 19.828 -99.200 -91.000 PHE 225 1.000 16.937 -8.142 19.947 -99.200 -91.000 PHE 236 1.000 14.133 5.618 0.559 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i9oA1 ILE 1 HA -0.01 -0.12 0.23 -0.75 4.18 3.52 3i9oA1 ILE 1 HB -0.03 -0.06 0.03 -0.04 1.89 1.79 3i9oA1 ILE 1 HG12 -0.07 0.02 -0.24 -0.04 1.49 1.17 3i9oA1 ILE 1 HG13 -0.01 0.04 -0.20 -0.04 1.21 1.00 3i9oA1 ILE 1 HG23 -0.09 0.09 -0.01 -0.04 0.93 0.88 3i9oA1 ILE 1 HD13 -0.03 -0.03 -0.05 -0.04 0.88 0.73 3i9oA1 VAL 2 H 0.01 0.04 0.08 -0.55 8.24 7.82 3i9oA1 VAL 2 HA 0.02 0.25 0.45 -0.75 4.13 4.09 3i9oA1 VAL 2 HB 0.03 -0.06 0.05 -0.04 2.12 2.10 3i9oA1 VAL 2 HG13 0.03 0.06 0.02 -0.04 0.97 1.05 3i9oA1 VAL 2 HG23 0.01 -0.02 0.06 -0.04 0.95 0.96 3i9oA1 PRO 3 HA 0.14 0.01 0.35 -0.51 4.44 4.43 3i9oA1 PRO 3 HB2 0.21 0.04 -0.09 -0.04 2.28 2.40 3i9oA1 PRO 3 HB3 0.18 -0.06 -0.12 -0.04 2.02 1.97 3i9oA1 PRO 3 HG2 0.10 0.08 -0.32 -0.04 2.03 1.85 3i9oA1 PRO 3 HG3 0.09 -0.01 -0.56 -0.04 2.03 1.51 3i9oA1 PRO 3 HD2 0.05 0.22 0.02 -0.04 3.68 3.93 3i9oA1 PRO 3 HD3 0.04 0.08 -0.07 -0.04 3.65 3.65 3i9oA1 THR 4 H 0.22 0.62 0.35 -0.55 8.28 8.92 3i9oA1 THR 4 HA 0.11 0.02 0.42 -0.75 4.39 4.19 3i9oA1 THR 4 HB 0.22 0.03 0.21 -0.04 4.32 4.74 3i9oA1 THR 4 HG23 0.10 0.04 -0.16 -0.04 1.22 1.17 3i9oA1 ARG 5 H 0.08 0.08 0.18 -0.55 8.46 8.25 3i9oA1 ARG 5 HA 0.10 0.09 0.43 -0.75 4.34 4.21 3i9oA1 ARG 5 HB2 0.05 -0.00 0.14 -0.04 1.90 2.04 3i9oA1 ARG 5 HB3 0.05 -0.04 0.04 -0.04 1.80 1.81 3i9oA1 ARG 5 HG2 0.05 -0.02 0.09 -0.04 1.67 1.75 3i9oA1 ARG 5 HG3 0.06 0.13 0.08 -0.04 1.67 1.90 3i9oA1 ARG 5 HD2 0.03 -0.04 0.04 -0.04 3.22 3.20 3i9oA1 ARG 5 HD3 0.03 0.03 0.04 -0.04 3.22 3.28 3i9oA1 GLU 6 H 0.10 0.14 0.17 -0.55 8.60 8.46 3i9oA1 GLU 6 HA 0.07 -0.01 0.36 -0.75 4.29 3.96 3i9oA1 GLU 6 HB2 0.02 0.16 -0.36 -0.04 2.09 1.87 3i9oA1 GLU 6 HB3 -0.00 -0.12 0.16 -0.04 1.99 1.98 3i9oA1 GLU 6 HG2 0.02 0.01 0.06 -0.04 2.34 2.39 3i9oA1 GLU 6 HG3 0.03 0.01 -0.04 -0.04 2.34 2.30 3i9oA1 LEU 7 H 0.16 0.19 -0.14 -0.55 8.37 8.03 3i9oA1 LEU 7 HA 0.09 0.15 0.25 -0.75 4.35 4.09 3i9oA1 LEU 7 HB2 0.23 0.20 0.07 -0.04 1.64 2.10 3i9oA1 LEU 7 HB3 0.11 -0.13 0.08 -0.04 1.64 1.66 3i9oA1 LEU 7 HG 0.29 -0.04 -0.22 -0.04 1.64 1.63 3i9oA1 LEU 7 HD13 0.08 0.01 -0.03 -0.04 0.93 0.95 3i9oA1 LEU 7 HD23 0.21 0.02 -0.06 -0.04 0.89 1.02 3i9oA1 GLU 8 H -0.14 0.10 -0.12 -0.55 8.60 7.89 3i9oA1 GLU 8 HA -1.23 0.07 0.31 -0.75 4.29 2.69 3i9oA1 GLU 8 HB2 -0.65 0.03 0.08 -0.04 2.09 1.51 3i9oA1 GLU 8 HB3 -0.42 -0.01 0.03 -0.04 1.99 1.55 3i9oA1 GLU 8 HG2 -0.89 -0.01 -0.18 -0.04 2.34 1.22 3i9oA1 GLU 8 HG3 -2.74 0.00 0.03 -0.04 2.34 -0.41 3i9oA1 ASN 9 H -0.15 0.19 -0.33 -0.55 8.53 7.70 3i9oA1 ASN 9 HA -0.17 0.01 0.20 -0.75 4.76 4.05 3i9oA1 ASN 9 HB2 -0.06 0.13 0.11 -0.04 2.88 3.02 3i9oA1 ASN 9 HB3 -0.06 0.02 -0.02 -0.04 2.79 2.69 3i9oA1 ASN 9 HD21 -0.05 0.00 -0.00 -0.04 7.03 6.94 3i9oA1 ASN 9 HD22 -0.04 0.03 0.02 -0.04 7.74 7.71 3i9oA1 VAL 10 H -0.04 0.47 -0.15 -0.55 8.24 7.96 3i9oA1 VAL 10 HA -0.02 0.02 0.44 -0.75 4.13 3.82 3i9oA1 VAL 10 HB 0.02 0.08 0.14 -0.04 2.12 2.32 3i9oA1 VAL 10 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.83 3i9oA1 VAL 10 HG23 0.01 0.02 -0.01 -0.04 0.95 0.93 3i9oA1 PHE 11 H 0.06 0.60 -0.03 -0.55 8.34 8.43 3i9oA1 PHE 11 HA -0.11 0.10 0.37 -0.75 4.62 4.21 3i9oA1 PHE 11 HB2 -0.10 0.03 0.05 -0.04 3.15 3.09 3i9oA1 PHE 11 HB3 -0.22 0.11 0.18 -0.04 3.06 3.08 3i9oA1 PHE 11 HD2 -0.36 0.03 -0.23 -0.04 7.28 6.68 3i9oA1 PHE 11 HE2 -0.39 0.02 -0.10 -0.04 7.38 6.86 3i9oA1 PHE 11 HZ 0.14 -0.01 -0.29 -0.04 7.32 7.12 3i9oA1 LEU 12 H 0.03 0.64 -0.08 -0.55 8.37 8.41 3i9oA1 LEU 12 HA 0.12 -0.01 0.33 -0.75 4.35 4.03 3i9oA1 LEU 12 HB2 -0.10 0.10 0.08 -0.04 1.64 1.68 3i9oA1 LEU 12 HB3 -0.03 -0.06 0.01 -0.04 1.64 1.51 3i9oA1 LEU 12 HG -0.22 0.07 0.04 -0.04 1.64 1.48 3i9oA1 LEU 12 HD13 -0.33 -0.02 -0.08 -0.04 0.93 0.47 3i9oA1 LEU 12 HD23 0.07 -0.02 -0.12 -0.04 0.89 0.77 3i9oA1 GLY 13 H -0.03 0.51 -0.26 -0.55 8.43 8.11 3i9oA1 GLY 13 HA2 -0.00 -0.01 0.52 -0.51 4.01 4.00 3i9oA1 GLY 13 HA3 -0.01 0.09 0.34 -0.51 4.01 3.93 3i9oA1 ARG 14 H -0.03 0.84 0.09 -0.55 8.46 8.81 3i9oA1 ARG 14 HA 0.13 -0.01 0.44 -0.75 4.34 4.14 3i9oA1 ARG 14 HB2 -0.10 0.13 0.21 -0.04 1.90 2.09 3i9oA1 ARG 14 HB3 0.06 -0.03 0.01 -0.04 1.80 1.80 3i9oA1 ARG 14 HG2 -0.03 -0.10 0.07 -0.04 1.67 1.56 3i9oA1 ARG 14 HG3 -0.04 0.02 0.09 -0.04 1.67 1.70 3i9oA1 ARG 14 HD2 -0.11 0.21 0.12 -0.04 3.22 3.40 3i9oA1 ARG 14 HD3 -0.23 0.14 0.11 -0.04 3.22 3.20 3i9oA1 CYS 15 H -0.08 0.37 -0.51 -0.55 8.50 7.73 3i9oA1 CYS 15 HA -0.05 0.03 0.26 -0.75 4.58 4.06 3i9oA1 CYS 15 HB2 -0.39 0.10 0.06 -0.04 2.97 2.69 3i9oA1 CYS 15 HB3 -0.07 0.10 0.18 -0.04 2.97 3.15 3i9oA1 LYS 16 H 0.01 0.54 0.02 -0.55 8.42 8.44 3i9oA1 LYS 16 HA 0.04 -0.01 0.44 -0.75 4.32 4.03 3i9oA1 LYS 16 HB2 0.02 0.07 0.20 -0.04 1.87 2.11 3i9oA1 LYS 16 HB3 0.02 0.06 0.12 -0.04 1.79 1.95 3i9oA1 LYS 16 HG2 0.01 -0.04 0.01 -0.04 1.46 1.40 3i9oA1 LYS 16 HG3 0.01 0.02 -0.09 -0.04 1.46 1.37 3i9oA1 LYS 16 HD2 0.02 0.01 0.03 -0.04 1.69 1.71 3i9oA1 LYS 16 HD3 0.03 0.01 0.12 -0.04 1.68 1.80 3i9oA1 LYS 16 HE2 0.03 -0.05 0.04 -0.04 2.99 2.97 3i9oA1 LYS 16 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 3i9oA1 ASP 17 H 0.06 0.63 -0.14 -0.55 8.40 8.39 3i9oA1 ASP 17 HA 0.02 -0.02 0.46 -0.75 4.63 4.34 3i9oA1 ASP 17 HB2 0.07 0.04 0.12 -0.04 2.71 2.91 3i9oA1 ASP 17 HB3 0.17 0.18 0.15 -0.04 2.70 3.16 3i9oA1 TYR 18 H 0.17 0.54 -0.17 -0.55 8.29 8.28 3i9oA1 TYR 18 HA -0.19 -0.06 0.44 -0.75 4.56 4.00 3i9oA1 TYR 18 HB2 -0.15 0.13 0.13 -0.04 3.06 3.13 3i9oA1 TYR 18 HB3 -0.06 0.02 0.17 -0.04 2.98 3.07 3i9oA1 TYR 18 HD2 -0.64 0.01 -0.26 -0.04 7.15 6.22 3i9oA1 TYR 18 HE2 -0.04 0.10 -0.18 -0.04 6.85 6.68 3i9oA1 GLU 19 H 0.17 0.65 0.06 -0.55 8.60 8.94 3i9oA1 GLU 19 HA 0.16 -0.02 0.41 -0.75 4.29 4.09 3i9oA1 GLU 19 HB2 0.07 0.02 0.15 -0.04 2.09 2.30 3i9oA1 GLU 19 HB3 0.05 0.08 0.16 -0.04 1.99 2.24 3i9oA1 GLU 19 HG2 0.04 0.04 -0.01 -0.04 2.34 2.38 3i9oA1 GLU 19 HG3 0.05 -0.00 0.06 -0.04 2.34 2.41 3i9oA1 ILE 20 H 0.01 0.24 -0.66 -0.55 8.25 7.29 3i9oA1 ILE 20 HA -0.01 0.13 0.52 -0.75 4.18 4.06 3i9oA1 ILE 20 HB -0.01 0.05 0.05 -0.04 1.89 1.94 3i9oA1 ILE 20 HG12 0.02 -0.11 -0.15 -0.04 1.49 1.20 3i9oA1 ILE 20 HG13 0.01 0.01 0.02 -0.04 1.21 1.21 3i9oA1 ILE 20 HG23 -0.01 -0.03 0.01 -0.04 0.93 0.85 3i9oA1 ILE 20 HD13 0.01 -0.03 -0.02 -0.04 0.88 0.80 3i9oA1 THR 21 H -0.09 0.41 0.17 -0.55 8.28 8.22 3i9oA1 THR 21 HA -0.08 0.27 1.35 -0.75 4.39 5.17 3i9oA1 THR 21 HB -0.08 -0.09 0.11 -0.04 4.32 4.22 3i9oA1 THR 21 HG23 -0.04 -0.00 -0.17 -0.04 1.22 0.97 3i9oA1 ARG 22 H -0.29 0.37 0.27 -0.55 8.46 8.25 3i9oA1 ARG 22 HA -0.43 0.05 0.70 -0.75 4.34 3.91 3i9oA1 ARG 22 HB2 -1.06 0.06 0.09 -0.04 1.90 0.95 3i9oA1 ARG 22 HB3 -0.87 -0.02 0.03 -0.04 1.80 0.89 3i9oA1 ARG 22 HG2 -0.28 0.14 -0.11 -0.04 1.67 1.37 3i9oA1 ARG 22 HG3 -0.49 -0.00 -0.10 -0.04 1.67 1.04 3i9oA1 ARG 22 HD2 -0.29 -0.01 -0.04 -0.04 3.22 2.83 3i9oA1 ARG 22 HD3 -0.24 0.03 -0.34 -0.04 3.22 2.62 3i9oA1 TYR 23 H -0.68 0.11 0.18 -0.55 8.29 7.35 3i9oA1 TYR 23 HA -0.11 -0.00 0.35 -0.75 4.56 4.05 3i9oA1 TYR 23 HB2 -0.23 0.23 0.03 -0.04 3.06 3.05 3i9oA1 TYR 23 HB3 -0.07 -0.10 0.16 -0.04 2.98 2.93 3i9oA1 TYR 23 HD2 -0.47 0.06 -0.17 -0.04 7.15 6.52 3i9oA1 TYR 23 HE2 -0.08 -0.05 -0.11 -0.04 6.85 6.58 3i9oA1 LEU 24 H -0.10 0.09 -0.22 -0.55 8.37 7.59 3i9oA1 LEU 24 HA -0.03 0.29 0.30 -0.75 4.35 4.15 3i9oA1 LEU 24 HB2 -0.06 -0.09 0.05 -0.04 1.64 1.50 3i9oA1 LEU 24 HB3 -0.03 -0.02 -0.06 -0.04 1.64 1.49 3i9oA1 LEU 24 HG -0.10 0.03 -0.44 -0.04 1.64 1.09 3i9oA1 LEU 24 HD13 -0.05 0.03 0.00 -0.04 0.93 0.87 3i9oA1 LEU 24 HD23 -0.03 0.03 -0.07 -0.04 0.89 0.77 3i9oA1 ASP 25 H -0.02 0.02 -0.11 -0.55 8.40 7.74 3i9oA1 ASP 25 HA -0.00 0.19 0.64 -0.75 4.63 4.71 3i9oA1 ASP 25 HB2 -0.01 -0.02 0.03 -0.04 2.71 2.66 3i9oA1 ASP 25 HB3 -0.01 0.02 0.13 -0.04 2.70 2.80 3i9oA1 ILE 26 H 0.04 0.21 -0.68 -0.55 8.25 7.28 3i9oA1 ILE 26 HA 0.03 0.22 0.89 -0.75 4.18 4.56 3i9oA1 ILE 26 HB 0.16 -0.02 0.00 -0.04 1.89 1.99 3i9oA1 ILE 26 HG12 0.03 0.11 -0.29 -0.04 1.49 1.30 3i9oA1 ILE 26 HG13 0.04 -0.28 -0.27 -0.04 1.21 0.67 3i9oA1 ILE 26 HG23 0.05 0.00 -0.05 -0.04 0.93 0.90 3i9oA1 ILE 26 HD13 0.10 -0.01 -0.05 -0.04 0.88 0.88 3i9oA1 LEU 27 H 0.07 0.48 0.16 -0.55 8.37 8.53 3i9oA1 LEU 27 HA 0.03 0.21 0.95 -0.75 4.35 4.79 3i9oA1 LEU 27 HB2 0.07 0.00 0.07 -0.04 1.64 1.74 3i9oA1 LEU 27 HB3 0.07 0.08 0.01 -0.04 1.64 1.76 3i9oA1 LEU 27 HG -0.04 -0.12 -0.33 -0.04 1.64 1.10 3i9oA1 LEU 27 HD13 -0.12 -0.02 -0.13 -0.04 0.93 0.61 3i9oA1 LEU 27 HD23 0.02 0.06 0.08 -0.04 0.89 1.02 3i9oA1 PRO 28 HA 0.04 0.07 0.50 -0.51 4.44 4.54 3i9oA1 PRO 28 HB2 0.03 0.09 0.09 -0.04 2.28 2.45 3i9oA1 PRO 28 HB3 0.03 -0.03 0.10 -0.04 2.02 2.07 3i9oA1 PRO 28 HG2 0.04 -0.10 0.11 -0.04 2.03 2.03 3i9oA1 PRO 28 HG3 0.03 0.01 0.09 -0.04 2.03 2.11 3i9oA1 PRO 28 HD2 0.05 0.03 0.17 -0.04 3.68 3.89 3i9oA1 PRO 28 HD3 0.03 0.18 0.23 -0.04 3.65 4.05 3i9oA1 ARG 29 H 0.04 0.03 0.20 -0.55 8.46 8.18 3i9oA1 ARG 29 HA 0.10 0.09 0.60 -0.75 4.34 4.37 3i9oA1 ARG 29 HB2 0.04 -0.06 0.08 -0.04 1.90 1.91 3i9oA1 ARG 29 HB3 0.05 0.02 0.16 -0.04 1.80 1.99 3i9oA1 ARG 29 HG2 0.03 -0.05 0.16 -0.04 1.67 1.76 3i9oA1 ARG 29 HG3 0.03 -0.06 0.10 -0.04 1.67 1.70 3i9oA1 ARG 29 HD2 0.02 0.05 0.11 -0.04 3.22 3.36 3i9oA1 ARG 29 HD3 0.07 -0.03 0.16 -0.04 3.22 3.37 3i9oA1 VAL 30 H 0.06 0.05 0.16 -0.55 8.24 7.95 3i9oA1 VAL 30 HA 0.02 0.18 0.55 -0.75 4.13 4.13 3i9oA1 VAL 30 HB -0.01 -0.06 0.12 -0.04 2.12 2.13 3i9oA1 VAL 30 HG13 0.01 -0.09 -0.16 -0.04 0.97 0.69 3i9oA1 VAL 30 HG23 -0.03 0.01 0.02 -0.04 0.95 0.90 3i9oA1 ARG 31 H 0.01 0.18 0.20 -0.55 8.46 8.30 3i9oA1 ARG 31 HA 0.02 0.37 1.36 -0.75 4.34 5.34 3i9oA1 ARG 31 HB2 0.02 -0.07 0.01 -0.04 1.90 1.82 3i9oA1 ARG 31 HB3 0.02 0.05 0.02 -0.04 1.80 1.85 3i9oA1 ARG 31 HG2 0.01 0.08 0.19 -0.04 1.67 1.92 3i9oA1 ARG 31 HG3 0.02 -0.08 -0.02 -0.04 1.67 1.54 3i9oA1 ARG 31 HD2 0.02 0.07 0.04 -0.04 3.22 3.30 3i9oA1 ARG 31 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 3i9oA1 SER 32 H 0.02 0.12 0.12 -0.55 8.46 8.17 3i9oA1 SER 32 HA 0.04 -0.03 0.53 -0.75 4.49 4.28 3i9oA1 SER 32 HB2 0.03 0.07 0.07 -0.04 3.95 4.08 3i9oA1 SER 32 HB3 0.07 0.01 -0.02 -0.04 3.93 3.95 3i9oA1 ASP 33 H 0.06 -0.00 0.16 -0.55 8.40 8.07 3i9oA1 ASP 33 HA 0.05 0.32 0.72 -0.75 4.63 4.97 3i9oA1 ASP 33 HB2 0.05 -0.06 0.20 -0.04 2.71 2.86 3i9oA1 ASP 33 HB3 0.04 0.15 0.14 -0.04 2.70 3.00 3i9oA1 CYS 34 H 0.07 0.20 0.13 -0.55 8.50 8.35 3i9oA1 CYS 34 HA 0.16 0.19 0.18 -0.75 4.58 4.35 3i9oA1 CYS 34 HB2 0.07 -0.00 0.14 -0.04 2.97 3.13 3i9oA1 CYS 34 HB3 0.14 0.01 -0.01 -0.04 2.97 3.06 3i9oA1 SER 35 H 0.10 0.14 -0.00 -0.55 8.46 8.16 3i9oA1 SER 35 HA 0.25 0.14 0.69 -0.75 4.49 4.82 3i9oA1 SER 35 HB2 0.12 0.05 0.06 -0.04 3.95 4.14 3i9oA1 SER 35 HB3 0.06 0.05 0.06 -0.04 3.93 4.06 3i9oA1 ALA 36 H 0.13 0.06 -0.35 -0.55 8.40 7.69 3i9oA1 ALA 36 HA 0.11 0.11 0.55 -0.75 4.34 4.35 3i9oA1 ALA 36 HB3 0.09 0.08 0.05 -0.04 1.41 1.58 3i9oA1 LEU 37 H 0.20 0.43 -0.16 -0.55 8.37 8.31 3i9oA1 LEU 37 HA 0.27 0.05 0.36 -0.75 4.35 4.29 3i9oA1 LEU 37 HB2 0.34 0.08 0.11 -0.04 1.64 2.13 3i9oA1 LEU 37 HB3 0.56 -0.02 -0.07 -0.04 1.64 2.06 3i9oA1 LEU 37 HG 0.12 0.02 -0.11 -0.04 1.64 1.63 3i9oA1 LEU 37 HD13 0.05 0.01 -0.15 -0.04 0.93 0.80 3i9oA1 LEU 37 HD23 0.02 0.00 -0.12 -0.04 0.89 0.75 3i9oA1 TRP 38 H 0.44 0.50 -0.16 -0.55 7.97 8.21 3i9oA1 TRP 38 HA -0.50 0.03 0.30 -0.75 4.62 3.70 3i9oA1 TRP 38 HB2 -0.18 0.04 0.08 -0.04 3.23 3.13 3i9oA1 TRP 38 HB3 -0.04 -0.01 0.17 -0.04 3.23 3.31 3i9oA1 TRP 38 HD1 -0.12 0.06 -0.13 -0.04 7.22 6.99 3i9oA1 TRP 38 HE1 -0.45 0.02 -0.06 -0.04 10.20 9.68 3i9oA1 TRP 38 HE3 -2.08 0.04 -0.02 -0.04 7.59 5.50 3i9oA1 TRP 38 HZ2 -1.07 0.03 -0.03 -0.04 7.44 6.33 3i9oA1 TRP 38 HZ3 -0.35 0.06 -0.15 -0.04 7.13 6.65 3i9oA1 TRP 38 HH2 -0.33 -0.02 -0.10 -0.04 7.19 6.70 3i9oA1 LYS 39 H 0.18 0.54 -0.30 -0.55 8.42 8.29 3i9oA1 LYS 39 HA -0.15 -0.02 0.43 -0.75 4.32 3.82 3i9oA1 LYS 39 HB2 0.08 0.20 0.17 -0.04 1.87 2.28 3i9oA1 LYS 39 HB3 0.02 -0.02 -0.19 -0.04 1.79 1.55 3i9oA1 LYS 39 HG2 0.09 -0.07 0.08 -0.04 1.46 1.52 3i9oA1 LYS 39 HG3 0.11 0.09 0.09 -0.04 1.46 1.71 3i9oA1 LYS 39 HD2 0.05 -0.02 -0.00 -0.04 1.69 1.68 3i9oA1 LYS 39 HD3 0.03 -0.00 -0.04 -0.04 1.68 1.62 3i9oA1 LYS 39 HE2 0.03 0.00 -0.01 -0.04 2.99 2.98 3i9oA1 LYS 39 HE3 0.06 -0.02 0.01 -0.04 2.99 3.01 3i9oA1 ASP 40 H 0.07 0.43 -0.29 -0.55 8.40 8.06 3i9oA1 ASP 40 HA -0.00 0.04 0.50 -0.75 4.63 4.42 3i9oA1 ASP 40 HB2 0.26 0.15 0.11 -0.04 2.71 3.18 3i9oA1 ASP 40 HB3 0.21 -0.15 -0.08 -0.04 2.70 2.64 3i9oA1 PHE 41 H -0.02 0.50 -0.13 -0.55 8.34 8.14 3i9oA1 PHE 41 HA -0.38 -0.01 0.38 -0.75 4.62 3.85 3i9oA1 PHE 41 HB2 -0.75 0.02 0.05 -0.04 3.15 2.42 3i9oA1 PHE 41 HB3 -0.93 0.07 0.18 -0.04 3.06 2.33 3i9oA1 PHE 41 HD2 -1.07 -0.02 -0.08 -0.04 7.28 6.07 3i9oA1 PHE 41 HE2 -0.83 -0.03 -0.12 -0.04 7.38 6.36 3i9oA1 PHE 41 HZ -3.04 0.00 -0.13 -0.04 7.32 4.11 3i9oA1 PHE 42 H -0.84 0.77 0.01 -0.55 8.34 7.73 3i9oA1 PHE 42 HA -1.27 -0.03 0.30 -0.75 4.62 2.88 3i9oA1 PHE 42 HB2 -1.99 0.04 0.09 -0.04 3.15 1.25 3i9oA1 PHE 42 HB3 -0.74 0.04 0.10 -0.04 3.06 2.42 3i9oA1 PHE 42 HD2 -0.57 0.00 -0.04 -0.04 7.28 6.63 3i9oA1 PHE 42 HE2 -0.30 -0.01 -0.04 -0.04 7.38 7.00 3i9oA1 PHE 42 HZ 0.13 0.17 0.06 -0.04 7.32 7.64 3i9oA1 LYS 43 H -0.31 0.54 -0.10 -0.55 8.42 8.00 3i9oA1 LYS 43 HA -0.32 -0.03 0.38 -0.75 4.32 3.59 3i9oA1 LYS 43 HB2 -0.13 -0.07 0.12 -0.04 1.87 1.75 3i9oA1 LYS 43 HB3 -0.16 0.15 0.22 -0.04 1.79 1.96 3i9oA1 LYS 43 HG2 -0.14 0.11 -0.41 -0.04 1.46 0.98 3i9oA1 LYS 43 HG3 -0.10 -0.06 -0.04 -0.04 1.46 1.21 3i9oA1 LYS 43 HD2 -0.04 0.02 0.10 -0.04 1.69 1.72 3i9oA1 LYS 43 HD3 -0.04 -0.06 0.00 -0.04 1.68 1.55 3i9oA1 LYS 43 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 3i9oA1 LYS 43 HE3 -0.05 0.03 -0.01 -0.04 2.99 2.91 3i9oA1 ALA 44 H -0.30 0.38 -0.39 -0.55 8.40 7.54 3i9oA1 ALA 44 HA -0.25 0.03 0.36 -0.75 4.34 3.73 3i9oA1 ALA 44 HB3 -0.49 -0.04 0.04 -0.04 1.41 0.88 3i9oA1 PHE 45 H -0.67 0.36 -0.18 -0.55 8.34 7.29 3i9oA1 PHE 45 HA -0.24 0.26 1.08 -0.75 4.62 4.97 3i9oA1 PHE 45 HB2 -0.07 -0.10 0.04 -0.04 3.15 2.99 3i9oA1 PHE 45 HB3 -0.23 -0.05 -0.20 -0.04 3.06 2.54 3i9oA1 PHE 45 HD2 -0.24 -0.01 -0.20 -0.04 7.28 6.79 3i9oA1 PHE 45 HE2 -0.83 -0.05 -0.29 -0.04 7.38 6.17 3i9oA1 PHE 45 HZ -0.29 -0.08 -0.14 -0.04 7.32 6.76 3i9oA1 SER 46 H -1.08 0.45 0.09 -0.55 8.46 7.39 3i9oA1 SER 46 HA -0.58 0.07 0.46 -0.75 4.49 3.68 3i9oA1 SER 46 HB2 -0.90 -0.07 0.10 -0.04 3.95 3.04 3i9oA1 SER 46 HB3 -2.28 -0.07 0.04 -0.04 3.93 1.57 3i9oA1 PHE 47 H -0.48 0.43 0.48 -0.55 8.34 8.22 3i9oA1 PHE 47 HA -0.04 0.22 0.54 -0.75 4.62 4.58 3i9oA1 PHE 47 HB2 -0.15 0.14 -0.25 -0.04 3.15 2.86 3i9oA1 PHE 47 HB3 -0.07 -0.05 0.23 -0.04 3.06 3.13 3i9oA1 PHE 47 HD2 -0.13 0.14 -0.07 -0.04 7.28 7.18 3i9oA1 PHE 47 HE2 0.07 -0.06 -0.09 -0.04 7.38 7.26 3i9oA1 PHE 47 HZ 0.10 -0.05 -0.19 -0.04 7.32 7.14 3i9oA1 LYS 48 H -0.04 0.27 -0.36 -0.55 8.42 7.74 3i9oA1 LYS 48 HA 0.03 0.04 0.67 -0.75 4.32 4.30 3i9oA1 LYS 48 HB2 -0.00 0.13 -0.14 -0.04 1.87 1.82 3i9oA1 LYS 48 HB3 0.00 -0.11 0.07 -0.04 1.79 1.71 3i9oA1 LYS 48 HG2 -0.00 -0.02 -0.19 -0.04 1.46 1.21 3i9oA1 LYS 48 HG3 -0.04 0.37 -0.42 -0.04 1.46 1.32 3i9oA1 LYS 48 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 3i9oA1 LYS 48 HD3 -0.04 -0.10 -0.03 -0.04 1.68 1.47 3i9oA1 LYS 48 HE2 -0.13 0.09 -0.23 -0.04 2.99 2.68 3i9oA1 LYS 48 HE3 -0.07 -0.04 0.04 -0.04 2.99 2.87 3i9oA1 ASN 49 H 0.02 0.10 0.03 -0.55 8.53 8.14 3i9oA1 ASN 49 HA 0.03 0.13 0.59 -0.75 4.76 4.76 3i9oA1 ASN 49 HB2 0.02 0.03 0.13 -0.04 2.88 3.02 3i9oA1 ASN 49 HB3 0.03 -0.01 0.00 -0.04 2.79 2.77 3i9oA1 ASN 49 HD21 0.02 0.02 0.04 -0.04 7.03 7.06 3i9oA1 ASN 49 HD22 0.02 -0.01 0.05 -0.04 7.74 7.75 3i9oA1 PRO 50 HA 0.16 -0.00 0.50 -0.51 4.44 4.59 3i9oA1 PRO 50 HB2 0.13 -0.00 0.03 -0.04 2.28 2.40 3i9oA1 PRO 50 HB3 0.09 0.06 0.19 -0.04 2.02 2.33 3i9oA1 PRO 50 HG2 0.03 -0.06 0.12 -0.04 2.03 2.08 3i9oA1 PRO 50 HG3 0.00 0.07 0.14 -0.04 2.03 2.19 3i9oA1 PRO 50 HD2 0.03 -0.05 0.27 -0.04 3.68 3.89 3i9oA1 PRO 50 HD3 0.05 0.48 0.33 -0.04 3.65 4.47 3i9oA1 CYS 51 H 0.07 0.06 -0.41 -0.55 8.50 7.67 3i9oA1 CYS 51 HA 0.12 0.09 0.18 -0.75 4.58 4.23 3i9oA1 CYS 51 HB2 0.05 -0.02 0.06 -0.04 2.97 3.02 3i9oA1 CYS 51 HB3 0.05 0.01 0.20 -0.04 2.97 3.19 3i9oA1 ASP 52 H 0.06 0.68 -0.71 -0.55 8.40 7.88 3i9oA1 ASP 52 HA 0.03 0.12 0.53 -0.75 4.63 4.55 3i9oA1 ASP 52 HB2 0.03 0.00 0.04 -0.04 2.71 2.74 3i9oA1 ASP 52 HB3 0.01 0.07 0.15 -0.04 2.70 2.89 3i9oA1 LEU 53 H 0.03 0.16 -0.22 -0.55 8.37 7.80 3i9oA1 LEU 53 HA -0.01 0.23 1.03 -0.75 4.35 4.83 3i9oA1 LEU 53 HB2 0.02 -0.06 0.14 -0.04 1.64 1.69 3i9oA1 LEU 53 HB3 0.01 0.02 0.10 -0.04 1.64 1.72 3i9oA1 LEU 53 HG 0.03 0.07 -0.03 -0.04 1.64 1.66 3i9oA1 LEU 53 HD13 0.02 -0.03 0.01 -0.04 0.93 0.90 3i9oA1 LEU 53 HD23 -0.08 -0.00 -0.02 -0.04 0.89 0.76 3i9oA1 ASP 54 H 0.00 0.13 0.15 -0.55 8.40 8.14 3i9oA1 ASP 54 HA 0.03 0.22 0.56 -0.75 4.63 4.68 3i9oA1 ASP 54 HB2 0.02 -0.21 0.22 -0.04 2.71 2.69 3i9oA1 ASP 54 HB3 0.01 0.10 -0.00 -0.04 2.70 2.77 3i9oA1 LEU 55 H 0.03 0.15 0.14 -0.55 8.37 8.14 3i9oA1 LEU 55 HA 0.05 0.22 0.45 -0.75 4.35 4.31 3i9oA1 LEU 55 HB2 0.04 -0.04 0.11 -0.04 1.64 1.72 3i9oA1 LEU 55 HB3 0.03 0.04 0.04 -0.04 1.64 1.70 3i9oA1 LEU 55 HG -0.01 0.01 0.08 -0.04 1.64 1.69 3i9oA1 LEU 55 HD13 -0.05 -0.00 -0.06 -0.04 0.93 0.78 3i9oA1 LEU 55 HD23 0.11 0.01 -0.06 -0.04 0.89 0.91 3i9oA1 GLY 56 H 0.03 0.05 -0.21 -0.55 8.43 7.75 3i9oA1 GLY 56 HA2 0.05 0.20 0.65 -0.51 4.01 4.40 3i9oA1 GLY 56 HA3 0.02 0.05 0.30 -0.51 4.01 3.87 3i9oA1 SER 57 H 0.04 0.35 -0.33 -0.55 8.46 7.97 3i9oA1 SER 57 HA -0.06 0.09 0.22 -0.75 4.49 3.99 3i9oA1 SER 57 HB2 -0.11 0.05 0.10 -0.04 3.95 3.95 3i9oA1 SER 57 HB3 -0.26 0.28 0.12 -0.04 3.93 4.02 3i9oA1 TYR 58 H 0.28 0.19 -0.30 -0.55 8.29 7.91 3i9oA1 TYR 58 HA 0.15 0.26 0.96 -0.75 4.56 5.18 3i9oA1 TYR 58 HB2 0.45 0.06 0.02 -0.04 3.06 3.55 3i9oA1 TYR 58 HB3 0.34 -0.07 0.14 -0.04 2.98 3.34 3i9oA1 TYR 58 HD2 0.14 0.04 -0.13 -0.04 7.15 7.16 3i9oA1 TYR 58 HE2 -0.09 -0.00 -0.10 -0.04 6.85 6.62 3i9oA1 LYS 59 H 0.15 0.54 -0.38 -0.55 8.42 8.18 3i9oA1 LYS 59 HA 0.20 0.10 0.51 -0.75 4.32 4.37 3i9oA1 LYS 59 HB2 0.07 0.17 0.20 -0.04 1.87 2.26 3i9oA1 LYS 59 HB3 0.07 -0.03 0.07 -0.04 1.79 1.86 3i9oA1 LYS 59 HG2 0.05 -0.01 0.00 -0.04 1.46 1.46 3i9oA1 LYS 59 HG3 0.04 0.03 0.05 -0.04 1.46 1.53 3i9oA1 LYS 59 HD2 0.01 -0.00 0.01 -0.04 1.69 1.66 3i9oA1 LYS 59 HD3 0.02 0.00 0.02 -0.04 1.68 1.68 3i9oA1 LYS 59 HE2 0.02 -0.02 -0.07 -0.04 2.99 2.89 3i9oA1 LYS 59 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.95 3i9oA1 ASP 60 H 0.10 0.22 -0.06 -0.55 8.40 8.11 3i9oA1 ASP 60 HA 0.07 0.09 0.35 -0.75 4.63 4.38 3i9oA1 ASP 60 HB2 0.08 0.04 0.08 -0.04 2.71 2.87 3i9oA1 ASP 60 HB3 0.08 0.00 -0.12 -0.04 2.70 2.62 3i9oA1 PHE 61 H 0.28 0.14 -0.42 -0.55 8.34 7.78 3i9oA1 PHE 61 HA 0.03 0.02 0.31 -0.75 4.62 4.23 3i9oA1 PHE 61 HB2 0.10 -0.01 -0.28 -0.04 3.15 2.91 3i9oA1 PHE 61 HB3 0.08 0.07 -0.00 -0.04 3.06 3.18 3i9oA1 PHE 61 HD2 -0.41 0.05 -0.05 -0.04 7.28 6.83 3i9oA1 PHE 61 HE2 -0.21 -0.01 -0.11 -0.04 7.38 7.01 3i9oA1 PHE 61 HZ -0.13 0.01 -0.08 -0.04 7.32 7.07 3i9oA1 PHE 62 H 0.21 0.46 -0.17 -0.55 8.34 8.28 3i9oA1 PHE 62 HA -0.39 0.00 0.42 -0.75 4.62 3.90 3i9oA1 PHE 62 HB2 -0.02 0.10 0.06 -0.04 3.15 3.25 3i9oA1 PHE 62 HB3 -0.09 0.00 -0.02 -0.04 3.06 2.92 3i9oA1 PHE 62 HD2 -0.03 0.19 -0.03 -0.04 7.28 7.36 3i9oA1 PHE 62 HE2 -0.36 -0.03 -0.03 -0.04 7.38 6.91 3i9oA1 PHE 62 HZ -1.94 0.01 -0.04 -0.04 7.32 5.31 3i9oA1 THR 63 H 0.08 0.42 -0.33 -0.55 8.28 7.90 3i9oA1 THR 63 HA 0.03 0.06 0.58 -0.75 4.39 4.30 3i9oA1 THR 63 HB 0.04 0.14 0.25 -0.04 4.32 4.71 3i9oA1 THR 63 HG23 0.02 -0.02 -0.10 -0.04 1.22 1.07 3i9oA1 SER 64 H -0.03 0.54 0.01 -0.55 8.46 8.44 3i9oA1 SER 64 HA -0.01 0.01 0.43 -0.75 4.49 4.15 3i9oA1 SER 64 HB2 -0.07 0.10 0.14 -0.04 3.95 4.08 3i9oA1 SER 64 HB3 0.00 -0.14 0.02 -0.04 3.93 3.77 3i9oA1 ALA 65 H -0.33 0.49 -0.12 -0.55 8.40 7.89 3i9oA1 ALA 65 HA -0.15 0.05 0.42 -0.75 4.34 3.90 3i9oA1 ALA 65 HB3 -0.57 -0.05 0.05 -0.04 1.41 0.80 3i9oA1 GLN 66 H -0.05 0.33 -0.47 -0.55 8.47 7.73 3i9oA1 GLN 66 HA 0.03 -0.06 0.51 -0.75 4.36 4.08 3i9oA1 GLN 66 HB2 0.04 0.23 0.16 -0.04 2.15 2.54 3i9oA1 GLN 66 HB3 0.03 -0.02 0.03 -0.04 2.02 2.03 3i9oA1 GLN 66 HG2 0.07 -0.03 -0.03 -0.04 2.40 2.37 3i9oA1 GLN 66 HG3 0.06 0.02 -0.22 -0.04 2.39 2.21 3i9oA1 GLN 66 HE21 0.16 -0.12 0.00 -0.04 6.97 6.97 3i9oA1 GLN 66 HE22 0.09 0.40 0.09 -0.04 7.69 8.23 3i9oA1 GLN 67 H 0.05 0.15 0.22 -0.55 8.47 8.34 3i9oA1 GLN 67 HA 0.03 0.16 0.89 -0.75 4.36 4.68 3i9oA1 GLN 67 HB2 0.05 -0.08 0.03 -0.04 2.15 2.12 3i9oA1 GLN 67 HB3 0.04 0.13 0.03 -0.04 2.02 2.19 3i9oA1 GLN 67 HG2 0.04 0.14 -0.19 -0.04 2.40 2.35 3i9oA1 GLN 67 HG3 0.00 0.02 -0.31 -0.04 2.39 2.06 3i9oA1 GLN 67 HE21 0.21 -0.08 0.03 -0.04 6.97 7.08 3i9oA1 GLN 67 HE22 0.15 0.48 -0.00 -0.04 7.69 8.27 3i9oA1 GLN 68 H 0.03 0.10 0.13 -0.55 8.47 8.18 3i9oA1 GLN 68 HA 0.03 0.08 0.52 -0.75 4.36 4.23 3i9oA1 GLN 68 HB2 0.02 -0.04 0.17 -0.04 2.15 2.26 3i9oA1 GLN 68 HB3 0.02 0.03 -0.10 -0.04 2.02 1.92 3i9oA1 GLN 68 HG2 0.01 0.04 0.05 -0.04 2.40 2.46 3i9oA1 GLN 68 HG3 0.02 0.01 0.07 -0.04 2.39 2.44 3i9oA1 GLN 68 HE21 0.02 -0.04 0.01 -0.04 6.97 6.91 3i9oA1 GLN 68 HE22 0.02 0.01 0.01 -0.04 7.69 7.70 3i9oA1 LEU 69 H 0.01 0.20 0.20 -0.55 8.37 8.24 3i9oA1 LEU 69 HA 0.03 0.28 0.85 -0.75 4.35 4.75 3i9oA1 LEU 69 HB2 -0.02 0.01 0.01 -0.04 1.64 1.60 3i9oA1 LEU 69 HB3 0.02 -0.01 -0.02 -0.04 1.64 1.59 3i9oA1 LEU 69 HG 0.05 0.05 -0.03 -0.04 1.64 1.67 3i9oA1 LEU 69 HD13 -0.03 -0.02 -0.21 -0.04 0.93 0.63 3i9oA1 LEU 69 HD23 0.13 -0.02 -0.15 -0.04 0.89 0.81 3i9oA1 PRO 70 HA -0.00 -0.03 0.41 -0.51 4.44 4.31 3i9oA1 PRO 70 HB2 -0.01 0.04 -0.03 -0.04 2.28 2.24 3i9oA1 PRO 70 HB3 -0.00 0.08 0.14 -0.04 2.02 2.19 3i9oA1 PRO 70 HG2 0.01 -0.10 0.02 -0.04 2.03 1.92 3i9oA1 PRO 70 HG3 0.01 0.18 0.08 -0.04 2.03 2.26 3i9oA1 PRO 70 HD2 0.03 0.00 0.17 -0.04 3.68 3.84 3i9oA1 PRO 70 HD3 0.02 0.29 0.25 -0.04 3.65 4.17 3i9oA1 LYS 71 H -0.01 0.07 0.23 -0.55 8.42 8.16 3i9oA1 LYS 71 HA -0.02 0.14 0.59 -0.75 4.32 4.28 3i9oA1 LYS 71 HB2 -0.01 0.02 0.19 -0.04 1.87 2.03 3i9oA1 LYS 71 HB3 -0.01 -0.01 0.14 -0.04 1.79 1.86 3i9oA1 LYS 71 HG2 -0.01 -0.04 -0.06 -0.04 1.46 1.31 3i9oA1 LYS 71 HG3 -0.02 -0.00 -0.05 -0.04 1.46 1.35 3i9oA1 LYS 71 HD2 -0.01 0.02 0.03 -0.04 1.69 1.68 3i9oA1 LYS 71 HD3 -0.01 0.01 0.04 -0.04 1.68 1.68 3i9oA1 LYS 71 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 3i9oA1 LYS 71 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 3i9oA1 ASN 72 H -0.02 0.61 0.50 -0.55 8.53 9.08 3i9oA1 ASN 72 HA -0.00 0.33 0.66 -0.75 4.76 5.00 3i9oA1 ASN 72 HB2 -0.02 0.22 0.11 -0.04 2.88 3.15 3i9oA1 ASN 72 HB3 -0.00 -0.07 0.22 -0.04 2.79 2.90 3i9oA1 ASN 72 HD21 -0.01 -0.04 -0.07 -0.04 7.03 6.87 3i9oA1 ASN 72 HD22 -0.02 0.17 -0.16 -0.04 7.74 7.69 3i9oA1 LYS 73 H -0.01 0.43 -0.30 -0.55 8.42 8.00 3i9oA1 LYS 73 HA 0.01 0.21 0.85 -0.75 4.32 4.63 3i9oA1 LYS 73 HB2 -0.01 0.06 -0.05 -0.04 1.87 1.82 3i9oA1 LYS 73 HB3 -0.01 -0.09 0.06 -0.04 1.79 1.71 3i9oA1 LYS 73 HG2 -0.12 0.05 -0.09 -0.04 1.46 1.26 3i9oA1 LYS 73 HG3 -0.05 0.12 -0.18 -0.04 1.46 1.32 3i9oA1 LYS 73 HD2 -0.08 -0.05 -0.02 -0.04 1.69 1.50 3i9oA1 LYS 73 HD3 -0.04 -0.04 -0.02 -0.04 1.68 1.54 3i9oA1 LYS 73 HE2 -0.04 -0.15 -0.16 -0.04 2.99 2.59 3i9oA1 LYS 73 HE3 -0.14 0.13 -0.26 -0.04 2.99 2.68 3i9oA1 VAL 74 H 0.00 0.16 -0.06 -0.55 8.24 7.79 3i9oA1 VAL 74 HA -0.02 0.13 0.60 -0.75 4.13 4.08 3i9oA1 VAL 74 HB -0.15 -0.00 0.11 -0.04 2.12 2.05 3i9oA1 VAL 74 HG13 -0.67 -0.02 -0.22 -0.04 0.97 0.02 3i9oA1 VAL 74 HG23 -0.14 0.03 -0.03 -0.04 0.95 0.77 3i9oA1 MET 75 H -0.02 0.65 0.40 -0.55 8.47 8.96 3i9oA1 MET 75 HA -0.10 0.24 1.07 -0.75 4.52 4.98 3i9oA1 MET 75 HB2 -0.21 0.02 -0.10 -0.04 2.15 1.82 3i9oA1 MET 75 HB3 -0.02 0.01 -0.06 -0.04 2.03 1.92 3i9oA1 MET 75 HG2 0.09 -0.13 -0.40 -0.04 2.63 2.15 3i9oA1 MET 75 HG3 -0.05 0.07 -0.01 -0.04 2.56 2.53 3i9oA1 MET 75 HE3 -0.44 -0.01 -0.16 -0.04 2.10 1.45 3i9oA1 PHE 76 H 0.25 0.77 0.44 -0.55 8.34 9.24 3i9oA1 PHE 76 HA 0.33 0.09 0.81 -0.75 4.62 5.11 3i9oA1 PHE 76 HB2 0.34 -0.03 0.08 -0.04 3.15 3.50 3i9oA1 PHE 76 HB3 0.33 -0.08 0.14 -0.04 3.06 3.42 3i9oA1 PHE 76 HD2 0.25 -0.00 -0.03 -0.04 7.28 7.45 3i9oA1 PHE 76 HE2 0.03 0.03 -0.09 -0.04 7.38 7.31 3i9oA1 PHE 76 HZ -0.13 0.13 -0.09 -0.04 7.32 7.19 3i9oA1 TRP 77 H -0.09 0.25 0.24 -0.55 7.97 7.83 3i9oA1 TRP 77 HA -0.11 0.26 0.82 -0.75 4.62 4.84 3i9oA1 TRP 77 HB2 -0.05 -0.09 -0.02 -0.04 3.23 3.03 3i9oA1 TRP 77 HB3 -0.08 0.10 -0.14 -0.04 3.23 3.07 3i9oA1 TRP 77 HD1 -0.03 0.08 -0.28 -0.04 7.22 6.95 3i9oA1 TRP 77 HE1 0.02 -0.03 -0.00 -0.04 10.20 10.14 3i9oA1 TRP 77 HE3 0.05 -0.20 -0.30 -0.04 7.59 7.10 3i9oA1 TRP 77 HZ2 0.06 0.06 -0.02 -0.04 7.44 7.50 3i9oA1 TRP 77 HZ3 0.13 -0.08 0.01 -0.04 7.13 7.14 3i9oA1 TRP 77 HH2 0.24 0.07 0.00 -0.04 7.19 7.46 3i9oA1 SER 78 H 0.00 0.73 0.34 -0.55 8.46 8.99 3i9oA1 SER 78 HA 0.02 0.00 0.33 -0.75 4.49 4.09 3i9oA1 SER 78 HB2 0.06 0.12 0.19 -0.04 3.95 4.28 3i9oA1 SER 78 HB3 0.10 -0.04 0.18 -0.04 3.93 4.12 3i9oA1 GLY 79 H 0.26 0.15 0.10 -0.55 8.43 8.39 3i9oA1 GLY 79 HA2 0.23 0.03 0.36 -0.51 4.01 4.12 3i9oA1 GLY 79 HA3 0.12 0.14 0.41 -0.51 4.01 4.17 3i9oA1 VAL 80 H 0.46 0.07 -0.31 -0.55 8.24 7.91 3i9oA1 VAL 80 HA 0.06 0.21 0.50 -0.75 4.13 4.15 3i9oA1 VAL 80 HB -0.03 -0.15 0.14 -0.04 2.12 2.04 3i9oA1 VAL 80 HG13 -0.01 0.06 -0.21 -0.04 0.97 0.78 3i9oA1 VAL 80 HG23 0.07 0.02 -0.25 -0.04 0.95 0.75 3i9oA1 TYR 81 H 0.15 0.19 -0.03 -0.55 8.29 8.04 3i9oA1 TYR 81 HA -1.17 0.06 0.20 -0.75 4.56 2.89 3i9oA1 TYR 81 HB2 -0.18 -0.00 0.11 -0.04 3.06 2.94 3i9oA1 TYR 81 HB3 -0.18 0.01 0.10 -0.04 2.98 2.87 3i9oA1 TYR 81 HD2 -0.15 -0.02 -0.24 -0.04 7.15 6.70 3i9oA1 TYR 81 HE2 -0.29 0.04 -0.06 -0.04 6.85 6.50 3i9oA1 ASP 82 H 0.06 0.11 -0.19 -0.55 8.40 7.83 3i9oA1 ASP 82 HA 0.12 0.09 0.18 -0.75 4.63 4.27 3i9oA1 ASP 82 HB2 0.02 -0.04 0.04 -0.04 2.71 2.68 3i9oA1 ASP 82 HB3 0.02 0.08 -0.03 -0.04 2.70 2.74 3i9oA1 GLU 83 H -0.04 0.10 -0.30 -0.55 8.60 7.81 3i9oA1 GLU 83 HA -0.01 0.11 0.24 -0.75 4.29 3.88 3i9oA1 GLU 83 HB2 -0.05 -0.01 0.09 -0.04 2.09 2.08 3i9oA1 GLU 83 HB3 -0.05 0.03 0.01 -0.04 1.99 1.93 3i9oA1 GLU 83 HG2 -0.02 0.03 -0.03 -0.04 2.34 2.29 3i9oA1 GLU 83 HG3 -0.01 0.04 -0.10 -0.04 2.34 2.23 3i9oA1 ALA 84 H -0.16 0.54 -0.03 -0.55 8.40 8.20 3i9oA1 ALA 84 HA -0.12 0.03 0.37 -0.75 4.34 3.87 3i9oA1 ALA 84 HB3 -0.40 0.01 -0.05 -0.04 1.41 0.93 3i9oA1 HIS 85 H -0.16 0.56 -0.27 -0.55 8.41 7.99 3i9oA1 HIS 85 HA -0.18 0.06 0.44 -0.75 4.63 4.19 3i9oA1 HIS 85 HB2 -0.24 0.09 0.05 -0.04 3.26 3.12 3i9oA1 HIS 85 HB3 -0.13 -0.01 -0.01 -0.04 3.20 3.00 3i9oA1 HIS 85 HD2 -0.15 0.02 -0.07 -0.04 6.97 6.73 3i9oA1 HIS 85 HE1 -1.91 -0.07 -0.05 -0.04 7.75 5.67 3i9oA1 ASP 86 H 0.02 0.54 -0.08 -0.55 8.40 8.33 3i9oA1 ASP 86 HA 0.05 0.02 0.54 -0.75 4.63 4.49 3i9oA1 ASP 86 HB2 0.05 0.08 0.21 -0.04 2.71 3.00 3i9oA1 ASP 86 HB3 0.07 -0.01 -0.02 -0.04 2.70 2.70 3i9oA1 TYR 87 H 0.12 0.63 -0.07 -0.55 8.29 8.43 3i9oA1 TYR 87 HA 0.03 0.04 0.24 -0.75 4.56 4.11 3i9oA1 TYR 87 HB2 -0.04 0.00 0.07 -0.04 3.06 3.05 3i9oA1 TYR 87 HB3 -0.07 0.05 0.02 -0.04 2.98 2.94 3i9oA1 TYR 87 HD2 -0.03 0.03 -0.15 -0.04 7.15 6.96 3i9oA1 TYR 87 HE2 0.12 -0.02 -0.19 -0.04 6.85 6.72 3i9oA1 ALA 88 H 0.02 0.40 -0.41 -0.55 8.40 7.85 3i9oA1 ALA 88 HA 0.16 0.03 0.29 -0.75 4.34 4.06 3i9oA1 ALA 88 HB3 -0.02 0.02 -0.09 -0.04 1.41 1.28 3i9oA1 ASN 89 H 0.02 0.39 -0.36 -0.55 8.53 8.03 3i9oA1 ASN 89 HA 0.02 0.04 0.37 -0.75 4.76 4.43 3i9oA1 ASN 89 HB2 -0.05 0.17 -0.30 -0.04 2.88 2.66 3i9oA1 ASN 89 HB3 -0.03 -0.10 0.13 -0.04 2.79 2.75 3i9oA1 ASN 89 HD21 -0.00 -0.05 0.00 -0.04 7.03 6.94 3i9oA1 ASN 89 HD22 0.00 0.14 0.05 -0.04 7.74 7.89 3i9oA1 THR 90 H 0.08 0.14 0.03 -0.55 8.28 7.99 3i9oA1 THR 90 HA 0.19 -0.01 0.32 -0.75 4.39 4.13 3i9oA1 THR 90 HB 0.04 0.03 -0.10 -0.04 4.32 4.25 3i9oA1 THR 90 HG23 0.03 0.01 0.11 -0.04 1.22 1.32 3i9oA1 GLY 91 H 0.10 0.07 -0.38 -0.55 8.43 7.67 3i9oA1 GLY 91 HA2 0.07 0.27 0.34 -0.51 4.01 4.18 3i9oA1 GLY 91 HA3 0.15 -0.01 0.26 -0.51 4.01 3.90 3i9oA1 ARG 92 H 0.03 0.79 -0.26 -0.55 8.46 8.47 3i9oA1 ARG 92 HA -0.02 0.02 0.45 -0.75 4.34 4.04 3i9oA1 ARG 92 HB2 -0.02 0.09 0.17 -0.04 1.90 2.10 3i9oA1 ARG 92 HB3 -0.04 -0.09 0.05 -0.04 1.80 1.69 3i9oA1 ARG 92 HG2 -0.02 -0.04 0.03 -0.04 1.67 1.61 3i9oA1 ARG 92 HG3 0.00 0.10 0.00 -0.04 1.67 1.74 3i9oA1 ARG 92 HD2 -0.02 -0.06 0.01 -0.04 3.22 3.11 3i9oA1 ARG 92 HD3 -0.02 -0.04 0.01 -0.04 3.22 3.13 3i9oA1 LYS 93 H -0.06 0.43 0.06 -0.55 8.42 8.30 3i9oA1 LYS 93 HA -0.23 0.13 0.75 -0.75 4.32 4.21 3i9oA1 LYS 93 HB2 -0.19 -0.07 -0.01 -0.04 1.87 1.57 3i9oA1 LYS 93 HB3 -0.13 0.06 0.09 -0.04 1.79 1.77 3i9oA1 LYS 93 HG2 -0.54 -0.06 -0.17 -0.04 1.46 0.65 3i9oA1 LYS 93 HG3 -0.37 -0.02 0.03 -0.04 1.46 1.07 3i9oA1 LYS 93 HD2 -0.42 0.16 -0.01 -0.04 1.69 1.38 3i9oA1 LYS 93 HD3 -0.65 -0.12 -0.07 -0.04 1.68 0.80 3i9oA1 LYS 93 HE2 -0.16 0.04 -0.03 -0.04 2.99 2.80 3i9oA1 LYS 93 HE3 -0.15 -0.05 -0.04 -0.04 2.99 2.72 3i9oA1 TYR 94 H 0.06 0.30 0.12 -0.55 8.29 8.21 3i9oA1 TYR 94 HA -0.03 0.28 0.63 -0.75 4.56 4.68 3i9oA1 TYR 94 HB2 -0.04 -0.19 -0.16 -0.04 3.06 2.64 3i9oA1 TYR 94 HB3 -0.02 0.04 -0.03 -0.04 2.98 2.93 3i9oA1 TYR 94 HD2 -0.07 0.02 -0.30 -0.04 7.15 6.76 3i9oA1 TYR 94 HE2 -0.03 -0.03 -0.14 -0.04 6.85 6.60 3i9oA1 ILE 95 H 0.15 0.87 0.36 -0.55 8.25 9.07 3i9oA1 ILE 95 HA 0.06 0.10 0.92 -0.75 4.18 4.50 3i9oA1 ILE 95 HB 0.08 0.06 0.09 -0.04 1.89 2.08 3i9oA1 ILE 95 HG12 0.03 0.07 -0.13 -0.04 1.49 1.42 3i9oA1 ILE 95 HG13 0.03 0.03 -0.06 -0.04 1.21 1.17 3i9oA1 ILE 95 HG23 0.16 -0.04 -0.28 -0.04 0.93 0.73 3i9oA1 ILE 95 HD13 -0.00 0.02 -0.08 -0.04 0.88 0.77 3i9oA1 THR 96 H 0.05 0.12 0.10 -0.55 8.28 7.99 3i9oA1 THR 96 HA 0.12 0.37 0.99 -0.75 4.39 5.11 3i9oA1 THR 96 HB 0.00 -0.06 0.08 -0.04 4.32 4.30 3i9oA1 THR 96 HG23 -0.36 0.03 -0.20 -0.04 1.22 0.65 3i9oA1 LEU 97 H -0.04 0.20 0.14 -0.55 8.37 8.13 3i9oA1 LEU 97 HA -0.84 0.17 0.44 -0.75 4.35 3.36 3i9oA1 LEU 97 HB2 -0.62 0.09 0.13 -0.04 1.64 1.20 3i9oA1 LEU 97 HB3 0.06 -0.09 0.10 -0.04 1.64 1.67 3i9oA1 LEU 97 HG 0.30 -0.02 -0.24 -0.04 1.64 1.64 3i9oA1 LEU 97 HD13 -0.05 0.01 0.04 -0.04 0.93 0.89 3i9oA1 LEU 97 HD23 0.24 0.00 -0.11 -0.04 0.89 0.98 3i9oA1 GLU 98 H 0.20 0.01 -0.36 -0.55 8.60 7.91 3i9oA1 GLU 98 HA 0.25 0.09 0.22 -0.75 4.29 4.09 3i9oA1 GLU 98 HB2 0.27 -0.06 -0.08 -0.04 2.09 2.18 3i9oA1 GLU 98 HB3 0.19 0.10 -0.04 -0.04 1.99 2.20 3i9oA1 GLU 98 HG2 0.00 -0.01 -0.03 -0.04 2.34 2.25 3i9oA1 GLU 98 HG3 0.19 0.09 -0.02 -0.04 2.34 2.56 3i9oA1 ASP 99 H 0.06 0.40 -0.56 -0.55 8.40 7.75 3i9oA1 ASP 99 HA 0.10 0.11 0.52 -0.75 4.63 4.60 3i9oA1 ASP 99 HB2 -0.06 0.16 0.06 -0.04 2.71 2.84 3i9oA1 ASP 99 HB3 -0.49 0.07 -0.02 -0.04 2.70 2.22 3i9oA1 THR 100 H 0.02 0.19 -0.17 -0.55 8.28 7.78 3i9oA1 THR 100 HA 0.00 0.19 0.57 -0.75 4.39 4.40 3i9oA1 THR 100 HB 0.04 0.04 0.12 -0.04 4.32 4.48 3i9oA1 THR 100 HG23 0.08 0.03 -0.00 -0.04 1.22 1.28 3i9oA1 LEU 101 H -0.16 0.24 0.12 -0.55 8.37 8.03 3i9oA1 LEU 101 HA -1.09 0.07 0.29 -0.75 4.35 2.87 3i9oA1 LEU 101 HB2 -0.48 0.09 0.12 -0.04 1.64 1.33 3i9oA1 LEU 101 HB3 -0.22 0.15 0.18 -0.04 1.64 1.70 3i9oA1 LEU 101 HG -0.24 -0.08 -0.21 -0.04 1.64 1.07 3i9oA1 LEU 101 HD13 -0.61 -0.02 -0.01 -0.04 0.93 0.26 3i9oA1 LEU 101 HD23 -0.14 0.01 -0.01 -0.04 0.89 0.71 3i9oA1 PRO 102 HA 0.07 0.03 0.26 -0.51 4.44 4.29 3i9oA1 PRO 102 HB2 0.20 0.01 -0.13 -0.04 2.28 2.32 3i9oA1 PRO 102 HB3 -0.13 0.04 0.00 -0.04 2.02 1.88 3i9oA1 PRO 102 HG2 0.12 -0.04 -0.02 -0.04 2.03 2.05 3i9oA1 PRO 102 HG3 0.09 0.14 -0.04 -0.04 2.03 2.17 3i9oA1 PRO 102 HD2 -0.03 -0.03 -0.16 -0.04 3.68 3.42 3i9oA1 PRO 102 HD3 -0.10 0.37 0.15 -0.04 3.65 4.03 3i9oA1 GLY 103 H 0.15 0.18 -0.35 -0.55 8.43 7.87 3i9oA1 GLY 103 HA2 0.57 -0.07 0.28 -0.51 4.01 4.28 3i9oA1 GLY 103 HA3 0.32 0.20 0.19 -0.51 4.01 4.20 3i9oA1 TYR 104 H 0.23 0.54 -0.43 -0.55 8.29 8.08 3i9oA1 TYR 104 HA 0.18 0.04 0.40 -0.75 4.56 4.42 3i9oA1 TYR 104 HB2 0.26 0.11 -0.10 -0.04 3.06 3.28 3i9oA1 TYR 104 HB3 -0.01 0.07 0.06 -0.04 2.98 3.06 3i9oA1 TYR 104 HD2 0.22 0.04 -0.17 -0.04 7.15 7.19 3i9oA1 TYR 104 HE2 0.13 -0.01 -0.00 -0.04 6.85 6.93 3i9oA1 MET 105 H 0.08 0.76 0.03 -0.55 8.47 8.80 3i9oA1 MET 105 HA -0.06 0.02 0.42 -0.75 4.52 4.14 3i9oA1 MET 105 HB2 -0.25 0.00 0.03 -0.04 2.15 1.90 3i9oA1 MET 105 HB3 -0.53 -0.08 -0.01 -0.04 2.03 1.37 3i9oA1 MET 105 HG2 -0.13 -0.03 -0.15 -0.04 2.63 2.29 3i9oA1 MET 105 HG3 -0.16 0.24 -0.07 -0.04 2.56 2.53 3i9oA1 MET 105 HE3 -0.08 -0.02 -0.13 -0.04 2.10 1.83 3i9oA1 LEU 106 H 0.09 0.48 -0.28 -0.55 8.37 8.11 3i9oA1 LEU 106 HA -0.10 0.09 0.30 -0.75 4.35 3.89 3i9oA1 LEU 106 HB2 0.06 0.22 0.03 -0.04 1.64 1.91 3i9oA1 LEU 106 HB3 -0.00 -0.10 -0.04 -0.04 1.64 1.46 3i9oA1 LEU 106 HG -1.00 -0.05 -0.08 -0.04 1.64 0.46 3i9oA1 LEU 106 HD13 -0.86 0.01 -0.12 -0.04 0.93 -0.08 3i9oA1 LEU 106 HD23 -0.46 -0.02 -0.14 -0.04 0.89 0.23 3i9oA1 ASN 107 H 0.22 0.36 -0.36 -0.55 8.53 8.20 3i9oA1 ASN 107 HA 0.39 -0.15 0.33 -0.75 4.76 4.58 3i9oA1 ASN 107 HB2 0.18 0.36 0.22 -0.04 2.88 3.60 3i9oA1 ASN 107 HB3 0.03 0.04 0.11 -0.04 2.79 2.94 3i9oA1 ASN 107 HD21 0.02 -0.11 -0.05 -0.04 7.03 6.85 3i9oA1 ASN 107 HD22 0.00 0.07 -0.02 -0.04 7.74 7.75 3i9oA1 SER 108 H 0.22 0.06 0.21 -0.55 8.46 8.40 3i9oA1 SER 108 HA 0.07 -0.07 0.36 -0.75 4.49 4.09 3i9oA1 SER 108 HB2 0.04 0.39 -0.49 -0.04 3.95 3.85 3i9oA1 SER 108 HB3 0.04 -0.05 0.09 -0.04 3.93 3.97 3i9oA1 LEU 109 H 0.32 0.55 -0.31 -0.55 8.37 8.37 3i9oA1 LEU 109 HA 0.20 0.08 0.64 -0.75 4.35 4.52 3i9oA1 LEU 109 HB2 0.33 0.03 -0.00 -0.04 1.64 1.95 3i9oA1 LEU 109 HB3 0.28 -0.10 0.01 -0.04 1.64 1.79 3i9oA1 LEU 109 HG 0.11 0.22 -0.25 -0.04 1.64 1.68 3i9oA1 LEU 109 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.79 3i9oA1 LEU 109 HD23 0.08 -0.02 -0.13 -0.04 0.89 0.78 3i9oA1 VAL 110 H 0.29 0.13 0.22 -0.55 8.24 8.33 3i9oA1 VAL 110 HA 0.14 0.17 0.92 -0.75 4.13 4.61 3i9oA1 VAL 110 HB 0.15 0.00 0.17 -0.04 2.12 2.40 3i9oA1 VAL 110 HG13 0.08 -0.00 -0.25 -0.04 0.97 0.76 3i9oA1 VAL 110 HG23 0.10 0.02 -0.18 -0.04 0.95 0.85 3i9oA1 TRP 111 H -0.23 0.34 0.19 -0.55 7.97 7.71 3i9oA1 TRP 111 HA 0.14 0.14 0.64 -0.75 4.62 4.79 3i9oA1 TRP 111 HB2 0.06 -0.03 0.06 -0.04 3.23 3.29 3i9oA1 TRP 111 HB3 0.09 0.03 -0.25 -0.04 3.23 3.06 3i9oA1 TRP 111 HD1 -1.79 -0.01 -0.27 -0.04 7.22 5.10 3i9oA1 TRP 111 HE1 -1.05 0.01 -0.13 -0.04 10.20 9.00 3i9oA1 TRP 111 HE3 0.03 -0.15 -0.60 -0.04 7.59 6.83 3i9oA1 TRP 111 HZ2 -1.04 -0.04 -0.08 -0.04 7.44 6.24 3i9oA1 TRP 111 HZ3 -0.03 0.18 -0.10 -0.04 7.13 7.14 3i9oA1 TRP 111 HH2 -1.10 -0.03 -0.07 -0.04 7.19 5.95 3i9oA1 CYS 112 H 0.39 0.26 0.20 -0.55 8.50 8.81 3i9oA1 CYS 112 HA 0.04 0.07 0.29 -0.75 4.58 4.21 3i9oA1 CYS 112 HB2 0.19 -0.00 0.23 -0.04 2.97 3.34 3i9oA1 CYS 112 HB3 0.26 0.14 0.23 -0.04 2.97 3.56 3i9oA1 GLY 113 H 0.27 0.15 0.14 -0.55 8.43 8.45 3i9oA1 GLY 113 HA2 0.27 0.02 0.67 -0.51 4.01 4.46 3i9oA1 GLY 113 HA3 0.18 0.39 0.38 -0.51 4.01 4.44 3i9oA1 GLN 114 H -0.02 0.87 0.40 -0.55 8.47 9.17 3i9oA1 GLN 114 HA 0.02 0.05 0.44 -0.75 4.36 4.11 3i9oA1 GLN 114 HB2 -0.01 -0.10 0.08 -0.04 2.15 2.08 3i9oA1 GLN 114 HB3 0.02 0.05 -0.19 -0.04 2.02 1.85 3i9oA1 GLN 114 HG2 -0.08 -0.10 -0.57 -0.04 2.40 1.61 3i9oA1 GLN 114 HG3 -0.08 0.10 -0.39 -0.04 2.39 1.98 3i9oA1 GLN 114 HE21 -0.07 -0.08 -0.06 -0.04 6.97 6.72 3i9oA1 GLN 114 HE22 -0.09 0.29 -0.32 -0.04 7.69 7.53 3i9oA1 ARG 115 H 0.00 0.06 -0.04 -0.55 8.46 7.93 3i9oA1 ARG 115 HA 0.07 0.18 0.22 -0.75 4.34 4.05 3i9oA1 ARG 115 HB2 0.03 -0.06 0.02 -0.04 1.90 1.85 3i9oA1 ARG 115 HB3 0.06 0.07 -0.03 -0.04 1.80 1.86 3i9oA1 ARG 115 HG2 0.03 -0.03 -0.51 -0.04 1.67 1.11 3i9oA1 ARG 115 HG3 0.02 -0.03 -0.13 -0.04 1.67 1.49 3i9oA1 ARG 115 HD2 0.02 -0.09 -0.01 -0.04 3.22 3.10 3i9oA1 ARG 115 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 3i9oA1 ALA 116 H 0.00 -0.01 -0.06 -0.55 8.40 7.79 3i9oA1 ALA 116 HA 0.08 0.08 0.52 -0.75 4.34 4.26 3i9oA1 ALA 116 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 3i9oA1 ASN 117 H 0.11 0.10 0.15 -0.55 8.53 8.34 3i9oA1 ASN 117 HA 0.08 -0.02 0.45 -0.75 4.76 4.51 3i9oA1 ASN 117 HB2 0.08 -0.03 0.15 -0.04 2.88 3.04 3i9oA1 ASN 117 HB3 0.06 0.05 -0.07 -0.04 2.79 2.79 3i9oA1 ASN 117 HD21 0.14 0.03 0.03 -0.04 7.03 7.19 3i9oA1 ASN 117 HD22 0.12 -0.03 0.08 -0.04 7.74 7.87 3i9oA1 PRO 118 HA 0.11 0.03 0.35 -0.51 4.44 4.42 3i9oA1 PRO 118 HB2 0.23 0.01 0.19 -0.04 2.28 2.66 3i9oA1 PRO 118 HB3 0.06 0.02 0.13 -0.04 2.02 2.19 3i9oA1 PRO 118 HG2 -0.90 0.02 0.07 -0.04 2.03 1.17 3i9oA1 PRO 118 HG3 -0.28 0.00 0.11 -0.04 2.03 1.82 3i9oA1 PRO 118 HD2 -0.29 0.27 0.18 -0.04 3.68 3.79 3i9oA1 PRO 118 HD3 -0.15 0.10 0.48 -0.04 3.65 4.04 3i9oA1 GLY 119 H -0.39 0.52 0.01 -0.55 8.43 8.02 3i9oA1 GLY 119 HA2 -1.56 0.15 0.38 -0.51 4.01 2.48 3i9oA1 GLY 119 HA3 -1.20 0.14 0.83 -0.51 4.01 3.27 3i9oA1 PHE 120 H -0.11 0.16 -0.22 -0.55 8.34 7.62 3i9oA1 PHE 120 HA 0.03 0.12 1.04 -0.75 4.62 5.05 3i9oA1 PHE 120 HB2 0.33 0.12 0.08 -0.04 3.15 3.64 3i9oA1 PHE 120 HB3 0.20 -0.01 -0.24 -0.04 3.06 2.97 3i9oA1 PHE 120 HD2 0.26 0.07 -0.19 -0.04 7.28 7.38 3i9oA1 PHE 120 HE2 0.15 0.00 -0.04 -0.04 7.38 7.45 3i9oA1 PHE 120 HZ 0.08 -0.06 -0.02 -0.04 7.32 7.29 3i9oA1 ASN 121 H 0.27 0.56 0.22 -0.55 8.53 9.03 3i9oA1 ASN 121 HA -0.08 0.09 0.69 -0.75 4.76 4.71 3i9oA1 ASN 121 HB2 0.05 0.02 -0.04 -0.04 2.88 2.87 3i9oA1 ASN 121 HB3 0.08 0.13 0.12 -0.04 2.79 3.09 3i9oA1 ASN 121 HD21 -0.01 -0.08 0.04 -0.04 7.03 6.94 3i9oA1 ASN 121 HD22 0.00 0.03 0.02 -0.04 7.74 7.75 3i9oA1 GLU 122 H -0.08 0.13 0.20 -0.55 8.60 8.31 3i9oA1 GLU 122 HA 0.10 0.32 0.96 -0.75 4.29 4.92 3i9oA1 GLU 122 HB2 -0.10 -0.01 0.09 -0.04 2.09 2.04 3i9oA1 GLU 122 HB3 0.01 0.01 0.11 -0.04 1.99 2.09 3i9oA1 GLU 122 HG2 0.19 0.09 -0.01 -0.04 2.34 2.57 3i9oA1 GLU 122 HG3 0.02 -0.00 -0.27 -0.04 2.34 2.05 3i9oA1 LYS 123 H -0.00 -0.04 -0.03 -0.55 8.42 7.79 3i9oA1 LYS 123 HA 0.01 0.18 0.79 -0.75 4.32 4.55 3i9oA1 LYS 123 HB2 -0.01 -0.10 0.17 -0.04 1.87 1.89 3i9oA1 LYS 123 HB3 -0.00 0.05 -0.04 -0.04 1.79 1.75 3i9oA1 LYS 123 HG2 -0.02 -0.08 0.02 -0.04 1.46 1.35 3i9oA1 LYS 123 HG3 -0.01 0.01 0.02 -0.04 1.46 1.43 3i9oA1 LYS 123 HD2 -0.00 0.03 0.01 -0.04 1.69 1.68 3i9oA1 LYS 123 HD3 -0.00 0.04 -0.07 -0.04 1.68 1.60 3i9oA1 LYS 123 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.94 3i9oA1 LYS 123 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 3i9oA1 VAL 124 H 0.00 0.03 0.06 -0.55 8.24 7.78 3i9oA1 VAL 124 HA -0.00 0.35 0.92 -0.75 4.13 4.64 3i9oA1 VAL 124 HB -0.02 0.01 -0.19 -0.04 2.12 1.88 3i9oA1 VAL 124 HG13 -0.02 -0.05 -0.06 -0.04 0.97 0.80 3i9oA1 VAL 124 HG23 -0.05 0.02 -0.20 -0.04 0.95 0.68 3i9oA1 CYS 125 H -0.06 0.80 0.23 -0.55 8.50 8.92 3i9oA1 CYS 125 HA -0.11 0.09 0.56 -0.75 4.58 4.36 3i9oA1 CYS 125 HB2 -0.13 0.03 -0.05 -0.04 2.97 2.77 3i9oA1 CYS 125 HB3 -0.42 0.05 -0.01 -0.04 2.97 2.56 3i9oA1 PRO 126 HA -0.16 0.08 0.45 -0.51 4.44 4.30 3i9oA1 PRO 126 HB2 -0.19 0.02 -0.17 -0.04 2.28 1.90 3i9oA1 PRO 126 HB3 -0.12 0.03 0.05 -0.04 2.02 1.94 3i9oA1 PRO 126 HG2 -0.40 0.02 -0.04 -0.04 2.03 1.57 3i9oA1 PRO 126 HG3 -0.11 0.01 0.04 -0.04 2.03 1.92 3i9oA1 PRO 126 HD2 -0.29 0.12 0.20 -0.04 3.68 3.66 3i9oA1 PRO 126 HD3 -0.13 0.15 0.09 -0.04 3.65 3.72 3i9oA1 ASP 127 H -0.14 0.12 0.07 -0.55 8.40 7.90 3i9oA1 ASP 127 HA -0.14 0.11 0.39 -0.75 4.63 4.24 3i9oA1 ASP 127 HB2 -0.06 0.12 0.10 -0.04 2.71 2.83 3i9oA1 ASP 127 HB3 -0.06 -0.02 0.20 -0.04 2.70 2.77 3i9oA1 PHE 128 H -0.11 0.25 0.18 -0.55 8.34 8.11 3i9oA1 PHE 128 HA -0.01 -0.02 0.11 -0.75 4.62 3.95 3i9oA1 PHE 128 HB2 -0.00 -0.01 0.16 -0.04 3.15 3.26 3i9oA1 PHE 128 HB3 0.01 -0.03 0.12 -0.04 3.06 3.12 3i9oA1 PHE 128 HD2 -0.05 -0.08 0.02 -0.04 7.28 7.12 3i9oA1 PHE 128 HE2 -0.18 -0.02 0.03 -0.04 7.38 7.18 3i9oA1 PHE 128 HZ -0.25 0.09 0.18 -0.04 7.32 7.29 3i9oA1 LYS 129 H 0.10 0.03 -0.38 -0.55 8.42 7.61 3i9oA1 LYS 129 HA 0.09 0.10 0.59 -0.75 4.32 4.34 3i9oA1 LYS 129 HB2 0.05 0.01 0.17 -0.04 1.87 2.06 3i9oA1 LYS 129 HB3 0.07 -0.04 0.09 -0.04 1.79 1.87 3i9oA1 LYS 129 HG2 0.04 -0.04 -0.01 -0.04 1.46 1.40 3i9oA1 LYS 129 HG3 0.02 0.06 -0.09 -0.04 1.46 1.41 3i9oA1 LYS 129 HD2 0.03 0.02 0.00 -0.04 1.69 1.70 3i9oA1 LYS 129 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 3i9oA1 LYS 129 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 3i9oA1 LYS 129 HE3 0.02 -0.01 0.00 -0.04 2.99 2.95 3i9oA1 THR 130 H 0.04 0.37 -0.53 -0.55 8.28 7.61 3i9oA1 THR 130 HA 0.03 0.19 1.00 -0.75 4.39 4.85 3i9oA1 THR 130 HB 0.00 -0.02 0.12 -0.04 4.32 4.38 3i9oA1 THR 130 HG23 -0.03 0.06 -0.01 -0.04 1.22 1.19 3i9oA1 CYS 131 H 0.11 0.69 0.10 -0.55 8.50 8.85 3i9oA1 CYS 131 HA 0.07 0.13 0.78 -0.75 4.58 4.81 3i9oA1 CYS 131 HB2 0.21 0.14 0.16 -0.04 2.97 3.44 3i9oA1 CYS 131 HB3 0.12 0.01 0.03 -0.04 2.97 3.09 3i9oA1 PRO 132 HA 0.04 0.09 0.52 -0.51 4.44 4.58 3i9oA1 PRO 132 HB2 0.04 -0.12 0.05 -0.04 2.28 2.21 3i9oA1 PRO 132 HB3 0.03 0.03 0.14 -0.04 2.02 2.18 3i9oA1 PRO 132 HG2 0.03 0.13 0.15 -0.04 2.03 2.30 3i9oA1 PRO 132 HG3 0.03 0.07 0.13 -0.04 2.03 2.22 3i9oA1 PRO 132 HD2 0.06 0.12 0.30 -0.04 3.68 4.12 3i9oA1 PRO 132 HD3 0.05 0.20 0.28 -0.04 3.65 4.13 3i9oA1 VAL 133 H 0.04 0.16 0.16 -0.55 8.24 8.05 3i9oA1 VAL 133 HA 0.07 0.12 0.23 -0.75 4.13 3.80 3i9oA1 VAL 133 HB 0.04 0.04 0.15 -0.04 2.12 2.30 3i9oA1 VAL 133 HG13 0.03 -0.00 -0.05 -0.04 0.97 0.90 3i9oA1 VAL 133 HG23 0.06 0.01 -0.04 -0.04 0.95 0.94 3i9oA1 GLN 134 H 0.04 0.07 -0.16 -0.55 8.47 7.87 3i9oA1 GLN 134 HA 0.06 0.05 0.22 -0.75 4.36 3.94 3i9oA1 GLN 134 HB2 0.04 -0.14 0.09 -0.04 2.15 2.10 3i9oA1 GLN 134 HB3 0.03 0.01 0.08 -0.04 2.02 2.11 3i9oA1 GLN 134 HG2 0.03 0.34 -0.07 -0.04 2.40 2.66 3i9oA1 GLN 134 HG3 0.02 -0.04 0.02 -0.04 2.39 2.36 3i9oA1 GLN 134 HE21 0.02 -0.01 0.03 -0.04 6.97 6.98 3i9oA1 GLN 134 HE22 0.02 0.10 -0.01 -0.04 7.69 7.76 3i9oA1 ALA 135 H 0.05 0.10 -0.28 -0.55 8.40 7.71 3i9oA1 ALA 135 HA 0.03 0.08 0.65 -0.75 4.34 4.34 3i9oA1 ALA 135 HB3 0.06 0.05 0.10 -0.04 1.41 1.58 3i9oA1 ARG 136 H 0.07 0.56 -0.07 -0.55 8.46 8.46 3i9oA1 ARG 136 HA -0.03 -0.04 0.24 -0.75 4.34 3.75 3i9oA1 ARG 136 HB2 0.10 0.08 0.02 -0.04 1.90 2.06 3i9oA1 ARG 136 HB3 0.12 -0.11 -0.10 -0.04 1.80 1.67 3i9oA1 ARG 136 HG2 0.17 0.07 0.00 -0.04 1.67 1.88 3i9oA1 ARG 136 HG3 0.10 0.19 -0.28 -0.04 1.67 1.64 3i9oA1 ARG 136 HD2 0.14 -0.15 -0.25 -0.04 3.22 2.91 3i9oA1 ARG 136 HD3 0.11 0.04 -0.09 -0.04 3.22 3.24 3i9oA1 GLU 137 H 0.07 0.41 -0.69 -0.55 8.60 7.83 3i9oA1 GLU 137 HA 0.20 0.06 0.77 -0.75 4.29 4.57 3i9oA1 GLU 137 HB2 0.11 0.07 -0.10 -0.04 2.09 2.13 3i9oA1 GLU 137 HB3 0.10 -0.14 0.05 -0.04 1.99 1.96 3i9oA1 GLU 137 HG2 0.31 0.01 -0.29 -0.04 2.34 2.32 3i9oA1 GLU 137 HG3 0.15 0.16 -0.12 -0.04 2.34 2.49 3i9oA1 SER 138 H 0.05 0.58 -0.21 -0.55 8.46 8.33 3i9oA1 SER 138 HA 0.09 0.00 0.30 -0.75 4.49 4.13 3i9oA1 SER 138 HB2 0.08 0.17 0.19 -0.04 3.95 4.35 3i9oA1 SER 138 HB3 0.24 -0.17 0.10 -0.04 3.93 4.05 3i9oA1 PHE 139 H 0.17 0.19 -0.17 -0.55 8.34 7.97 3i9oA1 PHE 139 HA -0.11 0.12 0.45 -0.75 4.62 4.32 3i9oA1 PHE 139 HB2 -0.61 0.04 0.01 -0.04 3.15 2.55 3i9oA1 PHE 139 HB3 -0.33 0.01 0.07 -0.04 3.06 2.76 3i9oA1 PHE 139 HD2 -1.87 -0.02 -0.17 -0.04 7.28 5.19 3i9oA1 PHE 139 HE2 -1.40 0.00 -0.13 -0.04 7.38 5.82 3i9oA1 PHE 139 HZ -0.30 0.05 -0.13 -0.04 7.32 6.90 3i9oA1 TRP 140 H 0.34 0.15 -0.04 -0.55 7.97 7.88 3i9oA1 TRP 140 HA -0.00 0.11 0.45 -0.75 4.62 4.43 3i9oA1 TRP 140 HB2 0.20 0.04 0.11 -0.04 3.23 3.54 3i9oA1 TRP 140 HB3 0.16 -0.03 0.04 -0.04 3.23 3.35 3i9oA1 TRP 140 HD1 0.11 0.05 0.03 -0.04 7.22 7.37 3i9oA1 TRP 140 HE1 0.16 0.11 -0.02 -0.04 10.20 10.41 3i9oA1 TRP 140 HE3 0.15 -0.05 -0.03 -0.04 7.59 7.63 3i9oA1 TRP 140 HZ2 0.28 0.11 -0.27 -0.04 7.44 7.51 3i9oA1 TRP 140 HZ3 0.22 -0.02 -0.12 -0.04 7.13 7.18 3i9oA1 TRP 140 HH2 0.27 0.16 -0.07 -0.04 7.19 7.52 3i9oA1 GLY 141 H 0.01 0.50 -0.15 -0.55 8.43 8.25 3i9oA1 GLY 141 HA2 -1.09 -0.02 0.46 -0.51 4.01 2.85 3i9oA1 GLY 141 HA3 -1.24 0.13 0.25 -0.51 4.01 2.64 3i9oA1 MET 142 H -0.30 0.46 -0.12 -0.55 8.47 7.96 3i9oA1 MET 142 HA -0.29 0.04 0.49 -0.75 4.52 4.00 3i9oA1 MET 142 HB2 -0.10 0.12 0.21 -0.04 2.15 2.34 3i9oA1 MET 142 HB3 -0.31 0.09 0.19 -0.04 2.03 1.96 3i9oA1 MET 142 HG2 0.12 -0.09 -0.18 -0.04 2.63 2.45 3i9oA1 MET 142 HG3 -0.63 -0.02 -0.17 -0.04 2.56 1.70 3i9oA1 MET 142 HE3 0.03 -0.03 0.00 -0.04 2.10 2.06 3i9oA1 ALA 143 H -0.69 0.56 -0.18 -0.55 8.40 7.54 3i9oA1 ALA 143 HA -1.19 0.01 0.30 -0.75 4.34 2.70 3i9oA1 ALA 143 HB3 -0.25 0.02 0.06 -0.04 1.41 1.19 3i9oA1 SER 144 H -0.11 0.41 -0.39 -0.55 8.46 7.82 3i9oA1 SER 144 HA 0.24 -0.01 0.45 -0.75 4.49 4.41 3i9oA1 SER 144 HB2 0.05 0.14 0.12 -0.04 3.95 4.22 3i9oA1 SER 144 HB3 0.24 -0.08 -0.04 -0.04 3.93 4.01 3i9oA1 SER 145 H -0.13 0.46 -0.16 -0.55 8.46 8.08 3i9oA1 SER 145 HA 0.05 0.21 0.48 -0.75 4.49 4.48 3i9oA1 SER 145 HB2 -0.14 0.05 0.24 -0.04 3.95 4.05 3i9oA1 SER 145 HB3 -0.04 -0.02 0.01 -0.04 3.93 3.84 3i9oA1 SER 146 H -0.18 0.59 0.02 -0.55 8.46 8.34 3i9oA1 SER 146 HA -0.01 0.04 0.35 -0.75 4.49 4.12 3i9oA1 SER 146 HB2 -0.22 -0.01 0.06 -0.04 3.95 3.75 3i9oA1 SER 146 HB3 -0.15 0.03 0.04 -0.04 3.93 3.81 3i9oA1 TYR 147 H 0.16 0.28 -0.56 -0.55 8.29 7.62 3i9oA1 TYR 147 HA 0.08 0.05 0.39 -0.75 4.56 4.32 3i9oA1 TYR 147 HB2 0.10 0.05 0.13 -0.04 3.06 3.29 3i9oA1 TYR 147 HB3 0.14 0.03 0.22 -0.04 2.98 3.33 3i9oA1 TYR 147 HD2 0.18 0.02 0.01 -0.04 7.15 7.31 3i9oA1 TYR 147 HE2 -0.07 0.05 -0.07 -0.04 6.85 6.72 3i9oA1 ALA 148 H 0.28 0.68 0.08 -0.55 8.40 8.89 3i9oA1 ALA 148 HA 0.20 -0.11 0.22 -0.75 4.34 3.89 3i9oA1 ALA 148 HB3 0.07 0.00 0.13 -0.04 1.41 1.58 3i9oA1 HIS 149 H 0.16 0.49 -0.67 -0.55 8.41 7.85 3i9oA1 HIS 149 HA 0.01 0.23 0.30 -0.75 4.63 4.42 3i9oA1 HIS 149 HB2 0.01 0.02 0.04 -0.04 3.26 3.29 3i9oA1 HIS 149 HB3 0.01 0.05 0.09 -0.04 3.20 3.32 3i9oA1 HIS 149 HD2 0.01 0.01 -0.16 -0.04 6.97 6.79 3i9oA1 HIS 149 HE1 0.01 -0.07 0.00 -0.04 7.75 7.65 3i9oA1 SER 150 H 0.10 0.50 -0.03 -0.55 8.46 8.49 3i9oA1 SER 150 HA -0.01 -0.00 0.56 -0.75 4.49 4.28 3i9oA1 SER 150 HB2 0.05 0.04 0.14 -0.04 3.95 4.14 3i9oA1 SER 150 HB3 0.04 -0.15 0.20 -0.04 3.93 3.98 3i9oA1 ALA 151 H -0.06 0.45 -0.58 -0.55 8.40 7.67 3i9oA1 ALA 151 HA -0.09 0.04 0.67 -0.75 4.34 4.21 3i9oA1 ALA 151 HB3 -0.08 -0.01 -0.01 -0.04 1.41 1.27 3i9oA1 GLU 152 H -0.05 0.22 0.18 -0.55 8.60 8.40 3i9oA1 GLU 152 HA -0.05 0.17 0.71 -0.75 4.29 4.36 3i9oA1 GLU 152 HB2 -0.02 -0.08 0.05 -0.04 2.09 2.00 3i9oA1 GLU 152 HB3 -0.03 -0.01 0.10 -0.04 1.99 2.02 3i9oA1 GLU 152 HG2 -0.04 0.16 -0.51 -0.04 2.34 1.91 3i9oA1 GLU 152 HG3 -0.03 0.10 -0.07 -0.04 2.34 2.31 3i9oA1 GLY 153 H -0.05 0.72 0.25 -0.55 8.43 8.80 3i9oA1 GLY 153 HA2 -0.03 0.08 0.44 -0.51 4.01 3.99 3i9oA1 GLY 153 HA3 -0.03 -0.03 0.66 -0.51 4.01 4.10 3i9oA1 GLU 154 H -0.02 0.11 0.32 -0.55 8.60 8.47 3i9oA1 GLU 154 HA -0.04 0.08 0.89 -0.75 4.29 4.47 3i9oA1 GLU 154 HB2 0.01 -0.00 0.21 -0.04 2.09 2.26 3i9oA1 GLU 154 HB3 0.03 0.07 -0.04 -0.04 1.99 2.00 3i9oA1 GLU 154 HG2 0.00 -0.02 -0.04 -0.04 2.34 2.23 3i9oA1 GLU 154 HG3 -0.01 -0.05 -0.04 -0.04 2.34 2.21 3i9oA1 VAL 155 H -0.01 0.59 0.37 -0.55 8.24 8.64 3i9oA1 VAL 155 HA 0.05 0.33 0.90 -0.75 4.13 4.65 3i9oA1 VAL 155 HB 0.26 0.01 0.02 -0.04 2.12 2.37 3i9oA1 VAL 155 HG13 0.03 0.01 -0.26 -0.04 0.97 0.72 3i9oA1 VAL 155 HG23 0.10 0.01 -0.04 -0.04 0.95 0.98 3i9oA1 THR 156 H 0.08 0.60 0.32 -0.55 8.28 8.73 3i9oA1 THR 156 HA 0.07 0.30 1.12 -0.75 4.39 5.14 3i9oA1 THR 156 HB -0.17 -0.02 0.07 -0.04 4.32 4.16 3i9oA1 THR 156 HG23 -0.11 -0.02 -0.10 -0.04 1.22 0.94 3i9oA1 TYR 157 H 0.09 0.68 0.39 -0.55 8.29 8.90 3i9oA1 TYR 157 HA 0.07 0.25 0.98 -0.75 4.56 5.11 3i9oA1 TYR 157 HB2 0.05 0.07 -0.20 -0.04 3.06 2.94 3i9oA1 TYR 157 HB3 -0.08 -0.01 0.00 -0.04 2.98 2.84 3i9oA1 TYR 157 HD2 -0.19 -0.02 -0.29 -0.04 7.15 6.61 3i9oA1 TYR 157 HE2 -0.27 -0.00 -0.30 -0.04 6.85 6.24 3i9oA1 MET 158 H -0.06 0.61 0.36 -0.55 8.47 8.84 3i9oA1 MET 158 HA -0.24 0.24 1.24 -0.75 4.52 5.01 3i9oA1 MET 158 HB2 -0.11 0.06 0.04 -0.04 2.15 2.11 3i9oA1 MET 158 HB3 -0.05 -0.14 0.11 -0.04 2.03 1.91 3i9oA1 MET 158 HG2 -0.16 0.05 0.04 -0.04 2.63 2.52 3i9oA1 MET 158 HG3 -0.19 0.01 0.04 -0.04 2.56 2.39 3i9oA1 MET 158 HE3 -0.13 0.03 -0.09 -0.04 2.10 1.87 3i9oA1 VAL 159 H -0.25 0.70 0.45 -0.55 8.24 8.59 3i9oA1 VAL 159 HA -0.24 0.23 1.10 -0.75 4.13 4.47 3i9oA1 VAL 159 HB -0.15 0.03 0.04 -0.04 2.12 1.99 3i9oA1 VAL 159 HG13 -0.71 -0.01 -0.29 -0.04 0.97 -0.08 3i9oA1 VAL 159 HG23 -0.18 -0.01 -0.11 -0.04 0.95 0.60 3i9oA1 ASP 160 H -0.06 0.32 0.23 -0.55 8.40 8.34 3i9oA1 ASP 160 HA -0.07 0.08 0.91 -0.75 4.63 4.79 3i9oA1 ASP 160 HB2 0.00 0.13 0.10 -0.04 2.71 2.90 3i9oA1 ASP 160 HB3 0.01 0.06 0.24 -0.04 2.70 2.96 3i9oA1 GLY 161 H -0.13 0.71 0.38 -0.55 8.43 8.84 3i9oA1 GLY 161 HA2 -0.03 0.05 0.60 -0.51 4.01 4.12 3i9oA1 GLY 161 HA3 -0.16 0.10 0.35 -0.51 4.01 3.79 3i9oA1 SER 162 H 0.00 0.07 -0.30 -0.55 8.46 7.69 3i9oA1 SER 162 HA 0.07 0.25 0.96 -0.75 4.49 5.02 3i9oA1 SER 162 HB2 0.03 -0.14 0.12 -0.04 3.95 3.92 3i9oA1 SER 162 HB3 0.03 0.06 0.20 -0.04 3.93 4.18 3i9oA1 ASN 163 H 0.03 0.17 -0.28 -0.55 8.53 7.90 3i9oA1 ASN 163 HA 0.02 0.29 1.12 -0.75 4.76 5.43 3i9oA1 ASN 163 HB2 0.02 -0.05 -0.20 -0.04 2.88 2.62 3i9oA1 ASN 163 HB3 0.02 0.31 0.12 -0.04 2.79 3.20 3i9oA1 ASN 163 HD21 0.02 -0.01 0.02 -0.04 7.03 7.03 3i9oA1 ASN 163 HD22 0.03 0.04 0.02 -0.04 7.74 7.78 3i9oA1 PRO 164 HA 0.02 0.07 0.30 -0.51 4.44 4.32 3i9oA1 PRO 164 HB2 0.01 0.05 -0.06 -0.04 2.28 2.24 3i9oA1 PRO 164 HB3 0.01 0.05 0.05 -0.04 2.02 2.09 3i9oA1 PRO 164 HG2 0.01 -0.02 0.08 -0.04 2.03 2.06 3i9oA1 PRO 164 HG3 0.01 0.07 0.05 -0.04 2.03 2.13 3i9oA1 PRO 164 HD2 0.02 0.12 0.27 -0.04 3.68 4.04 3i9oA1 PRO 164 HD3 0.02 0.22 -0.00 -0.04 3.65 3.84 3i9oA1 LYS 165 H 0.02 0.04 -0.20 -0.55 8.42 7.72 3i9oA1 LYS 165 HA 0.01 0.11 0.50 -0.75 4.32 4.19 3i9oA1 LYS 165 HB2 0.02 -0.06 0.09 -0.04 1.87 1.87 3i9oA1 LYS 165 HB3 0.02 0.02 0.00 -0.04 1.79 1.79 3i9oA1 LYS 165 HG2 0.01 0.04 -0.00 -0.04 1.46 1.47 3i9oA1 LYS 165 HG3 0.01 -0.07 -0.00 -0.04 1.46 1.36 3i9oA1 LYS 165 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 3i9oA1 LYS 165 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 3i9oA1 LYS 165 HE2 0.01 0.01 -0.01 -0.04 2.99 2.97 3i9oA1 LYS 165 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95 3i9oA1 VAL 166 H 0.02 0.00 -0.16 -0.55 8.24 7.55 3i9oA1 VAL 166 HA 0.02 0.17 0.60 -0.75 4.13 4.16 3i9oA1 VAL 166 HB 0.03 -0.07 0.13 -0.04 2.12 2.17 3i9oA1 VAL 166 HG13 0.03 0.01 -0.11 -0.04 0.97 0.86 3i9oA1 VAL 166 HG23 0.03 -0.02 -0.06 -0.04 0.95 0.85 3i9oA1 PRO 167 HA 0.03 0.06 0.44 -0.51 4.44 4.46 3i9oA1 PRO 167 HB2 0.03 0.12 -0.02 -0.04 2.28 2.37 3i9oA1 PRO 167 HB3 0.04 -0.12 0.17 -0.04 2.02 2.07 3i9oA1 PRO 167 HG2 0.01 0.01 0.11 -0.04 2.03 2.11 3i9oA1 PRO 167 HG3 0.02 0.09 0.08 -0.04 2.03 2.18 3i9oA1 PRO 167 HD2 0.01 -0.01 0.17 -0.04 3.68 3.80 3i9oA1 PRO 167 HD3 0.01 0.48 0.33 -0.04 3.65 4.43 3i9oA1 ALA 168 H 0.05 0.03 0.18 -0.55 8.40 8.11 3i9oA1 ALA 168 HA 0.02 0.15 0.49 -0.75 4.34 4.25 3i9oA1 ALA 168 HB3 0.03 -0.03 -0.00 -0.04 1.41 1.37 3i9oA1 TYR 169 H 0.17 0.05 -0.09 -0.55 8.29 7.88 3i9oA1 TYR 169 HA 0.17 0.21 0.81 -0.75 4.56 5.00 3i9oA1 TYR 169 HB2 0.20 0.05 -0.12 -0.04 3.06 3.15 3i9oA1 TYR 169 HB3 0.11 -0.08 -0.11 -0.04 2.98 2.86 3i9oA1 TYR 169 HD2 0.22 -0.03 -0.14 -0.04 7.15 7.16 3i9oA1 TYR 169 HE2 0.07 0.03 -0.17 -0.04 6.85 6.73 3i9oA1 ARG 170 H -0.48 0.26 0.09 -0.55 8.46 7.78 3i9oA1 ARG 170 HA -0.30 0.24 0.78 -0.75 4.34 4.30 3i9oA1 ARG 170 HB2 -0.10 -0.16 0.02 -0.04 1.90 1.62 3i9oA1 ARG 170 HB3 -0.11 0.01 0.01 -0.04 1.80 1.66 3i9oA1 ARG 170 HG2 -0.05 0.09 -0.14 -0.04 1.67 1.54 3i9oA1 ARG 170 HG3 -0.04 0.02 -0.63 -0.04 1.67 0.98 3i9oA1 ARG 170 HD2 -0.01 0.00 -0.05 -0.04 3.22 3.12 3i9oA1 ARG 170 HD3 0.00 0.06 -0.07 -0.04 3.22 3.18 3i9oA1 PRO 171 HA -0.27 0.14 0.36 -0.51 4.44 4.16 3i9oA1 PRO 171 HB2 -0.09 0.05 -0.02 -0.04 2.28 2.18 3i9oA1 PRO 171 HB3 -0.03 0.13 0.07 -0.04 2.02 2.15 3i9oA1 PRO 171 HG2 -0.04 0.07 0.03 -0.04 2.03 2.06 3i9oA1 PRO 171 HG3 -0.02 0.05 -0.03 -0.04 2.03 1.98 3i9oA1 PRO 171 HD2 -0.12 0.12 0.15 -0.04 3.68 3.79 3i9oA1 PRO 171 HD3 -0.21 0.14 0.17 -0.04 3.65 3.71 3i9oA1 ASP 172 H -0.13 -0.00 -0.44 -0.55 8.40 7.28 3i9oA1 ASP 172 HA -0.13 0.37 0.94 -0.75 4.63 5.05 3i9oA1 ASP 172 HB2 -0.04 -0.01 0.09 -0.04 2.71 2.71 3i9oA1 ASP 172 HB3 -0.08 0.08 -0.05 -0.04 2.70 2.61 3i9oA1 SER 173 H -0.07 0.23 -0.19 -0.55 8.46 7.88 3i9oA1 SER 173 HA 0.13 0.13 0.60 -0.75 4.49 4.60 3i9oA1 SER 173 HB2 0.14 -0.04 0.15 -0.04 3.95 4.17 3i9oA1 SER 173 HB3 0.06 0.09 0.12 -0.04 3.93 4.15 3i9oA1 PHE 174 H 0.55 0.18 0.15 -0.55 8.34 8.67 3i9oA1 PHE 174 HA 0.16 0.12 0.44 -0.75 4.62 4.58 3i9oA1 PHE 174 HB2 0.00 -0.05 0.16 -0.04 3.15 3.22 3i9oA1 PHE 174 HB3 0.11 0.07 -0.02 -0.04 3.06 3.18 3i9oA1 PHE 174 HD2 0.10 -0.00 0.00 -0.04 7.28 7.33 3i9oA1 PHE 174 HE2 0.11 -0.03 -0.18 -0.04 7.38 7.23 3i9oA1 PHE 174 HZ 0.14 0.03 -0.04 -0.04 7.32 7.41 3i9oA1 PHE 175 H 0.27 0.06 -0.26 -0.55 8.34 7.85 3i9oA1 PHE 175 HA -0.08 0.10 0.57 -0.75 4.62 4.46 3i9oA1 PHE 175 HB2 0.04 0.08 0.08 -0.04 3.15 3.31 3i9oA1 PHE 175 HB3 0.06 -0.05 0.05 -0.04 3.06 3.08 3i9oA1 PHE 175 HD2 -0.22 -0.01 -0.09 -0.04 7.28 6.91 3i9oA1 PHE 175 HE2 -0.61 0.06 -0.12 -0.04 7.38 6.67 3i9oA1 PHE 175 HZ -0.50 0.09 -0.12 -0.04 7.32 6.75 3i9oA1 GLY 176 H 0.06 0.16 -0.20 -0.55 8.43 7.91 3i9oA1 GLY 176 HA2 -0.16 0.06 0.40 -0.51 4.01 3.80 3i9oA1 GLY 176 HA3 -0.07 0.03 0.27 -0.51 4.01 3.73 3i9oA1 LYS 177 H -0.20 0.20 -0.32 -0.55 8.42 7.54 3i9oA1 LYS 177 HA -0.34 0.19 0.64 -0.75 4.32 4.06 3i9oA1 LYS 177 HB2 -0.46 -0.07 -0.12 -0.04 1.87 1.18 3i9oA1 LYS 177 HB3 -1.38 -0.02 -0.22 -0.04 1.79 0.13 3i9oA1 LYS 177 HG2 -0.42 -0.04 -0.04 -0.04 1.46 0.92 3i9oA1 LYS 177 HG3 -0.26 0.16 -0.01 -0.04 1.46 1.31 3i9oA1 LYS 177 HD2 -0.12 0.00 0.02 -0.04 1.69 1.55 3i9oA1 LYS 177 HD3 -0.18 -0.08 -0.58 -0.04 1.68 0.80 3i9oA1 LYS 177 HE2 -0.36 -0.08 -0.12 -0.04 2.99 2.40 3i9oA1 LYS 177 HE3 -0.37 -0.01 -0.09 -0.04 2.99 2.48 3i9oA1 TYR 178 H -0.21 0.35 0.03 -0.55 8.29 7.91 3i9oA1 TYR 178 HA -0.14 0.22 0.83 -0.75 4.56 4.72 3i9oA1 TYR 178 HB2 -0.09 -0.02 0.01 -0.04 3.06 2.92 3i9oA1 TYR 178 HB3 -0.09 0.04 -0.03 -0.04 2.98 2.85 3i9oA1 TYR 178 HD2 -0.41 0.01 -0.01 -0.04 7.15 6.70 3i9oA1 TYR 178 HE2 -0.77 -0.03 -0.10 -0.04 6.85 5.91 3i9oA1 GLU 179 H -0.17 0.19 0.09 -0.55 8.60 8.16 3i9oA1 GLU 179 HA -0.12 0.19 0.57 -0.75 4.29 4.19 3i9oA1 GLU 179 HB2 -0.39 -0.10 0.33 -0.04 2.09 1.89 3i9oA1 GLU 179 HB3 -0.82 0.01 0.08 -0.04 1.99 1.22 3i9oA1 GLU 179 HG2 0.37 0.10 0.05 -0.04 2.34 2.81 3i9oA1 GLU 179 HG3 0.18 -0.04 -0.13 -0.04 2.34 2.31 3i9oA1 LEU 180 H -1.15 0.52 0.19 -0.55 8.37 7.38 3i9oA1 LEU 180 HA -0.51 -0.00 0.28 -0.75 4.35 3.37 3i9oA1 LEU 180 HB2 -1.17 -0.12 0.04 -0.04 1.64 0.35 3i9oA1 LEU 180 HB3 -0.48 0.07 0.09 -0.04 1.64 1.29 3i9oA1 LEU 180 HG -0.17 0.08 -0.24 -0.04 1.64 1.27 3i9oA1 LEU 180 HD13 -0.09 -0.00 -0.07 -0.04 0.93 0.73 3i9oA1 LEU 180 HD23 -0.12 -0.03 -0.11 -0.04 0.89 0.59 3i9oA1 PRO 181 HA -0.09 0.05 0.24 -0.51 4.44 4.12 3i9oA1 PRO 181 HB2 -0.09 0.02 -0.11 -0.04 2.28 2.06 3i9oA1 PRO 181 HB3 -0.10 -0.04 0.02 -0.04 2.02 1.86 3i9oA1 PRO 181 HG2 -0.16 0.07 -0.51 -0.04 2.03 1.39 3i9oA1 PRO 181 HG3 -0.17 0.13 -0.20 -0.04 2.03 1.76 3i9oA1 PRO 181 HD2 -0.33 -0.04 -0.47 -0.04 3.68 2.81 3i9oA1 PRO 181 HD3 -0.21 0.08 -0.04 -0.04 3.65 3.44 3i9oA1 ASN 182 H -0.11 0.52 -0.82 -0.55 8.53 7.58 3i9oA1 ASN 182 HA 0.03 0.11 0.79 -0.75 4.76 4.94 3i9oA1 ASN 182 HB2 0.00 0.21 0.09 -0.04 2.88 3.13 3i9oA1 ASN 182 HB3 0.10 -0.08 0.07 -0.04 2.79 2.83 3i9oA1 ASN 182 HD21 0.04 -0.19 0.02 -0.04 7.03 6.86 3i9oA1 ASN 182 HD22 0.04 0.32 0.16 -0.04 7.74 8.22 3i9oA1 LEU 183 H -0.02 0.45 0.05 -0.55 8.37 8.31 3i9oA1 LEU 183 HA 0.01 0.11 0.53 -0.75 4.35 4.25 3i9oA1 LEU 183 HB2 0.24 0.04 0.11 -0.04 1.64 1.99 3i9oA1 LEU 183 HB3 0.09 0.00 0.01 -0.04 1.64 1.70 3i9oA1 LEU 183 HG -0.13 0.13 0.06 -0.04 1.64 1.67 3i9oA1 LEU 183 HD13 -0.06 -0.05 -0.07 -0.04 0.93 0.71 3i9oA1 LEU 183 HD23 0.02 0.01 -0.03 -0.04 0.89 0.84 3i9oA1 THR 184 H -0.01 0.19 0.25 -0.55 8.28 8.16 3i9oA1 THR 184 HA 0.06 0.24 0.85 -0.75 4.39 4.79 3i9oA1 THR 184 HB -0.04 -0.21 0.26 -0.04 4.32 4.29 3i9oA1 THR 184 HG23 -0.27 0.06 0.10 -0.04 1.22 1.06 3i9oA1 ASN 185 H 0.05 0.12 0.19 -0.55 8.53 8.34 3i9oA1 ASN 185 HA 0.21 0.25 0.45 -0.75 4.76 4.91 3i9oA1 ASN 185 HB2 0.06 0.03 0.14 -0.04 2.88 3.07 3i9oA1 ASN 185 HB3 0.05 0.02 0.14 -0.04 2.79 2.95 3i9oA1 ASN 185 HD21 0.01 -0.03 0.02 -0.04 7.03 6.99 3i9oA1 ASN 185 HD22 0.02 0.01 0.04 -0.04 7.74 7.77 3i9oA1 LYS 186 H 0.02 0.04 -0.31 -0.55 8.42 7.61 3i9oA1 LYS 186 HA 0.01 0.04 0.45 -0.75 4.32 4.06 3i9oA1 LYS 186 HB2 -0.03 0.17 0.04 -0.04 1.87 2.00 3i9oA1 LYS 186 HB3 -0.02 -0.07 0.17 -0.04 1.79 1.82 3i9oA1 LYS 186 HG2 -0.03 -0.12 0.09 -0.04 1.46 1.37 3i9oA1 LYS 186 HG3 -0.05 0.14 0.04 -0.04 1.46 1.55 3i9oA1 LYS 186 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 3i9oA1 LYS 186 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 3i9oA1 LYS 186 HE2 -0.04 0.03 0.03 -0.04 2.99 2.97 3i9oA1 LYS 186 HE3 -0.03 0.06 0.01 -0.04 2.99 2.99 3i9oA1 VAL 187 H 0.02 0.45 -0.38 -0.55 8.24 7.78 3i9oA1 VAL 187 HA -0.14 0.02 0.84 -0.75 4.13 4.10 3i9oA1 VAL 187 HB -0.60 0.20 0.04 -0.04 2.12 1.72 3i9oA1 VAL 187 HG13 -0.67 -0.01 -0.17 -0.04 0.97 0.07 3i9oA1 VAL 187 HG23 -0.12 -0.03 -0.17 -0.04 0.95 0.59 3i9oA1 THR 188 H -0.14 0.59 0.30 -0.55 8.28 8.48 3i9oA1 THR 188 HA 0.07 0.33 0.86 -0.75 4.39 4.89 3i9oA1 THR 188 HB 0.03 -0.06 0.05 -0.04 4.32 4.30 3i9oA1 THR 188 HG23 0.01 0.03 -0.07 -0.04 1.22 1.15 3i9oA1 ARG 189 H -0.18 0.30 0.24 -0.55 8.46 8.26 3i9oA1 ARG 189 HA 0.06 0.17 0.77 -0.75 4.34 4.58 3i9oA1 ARG 189 HB2 0.03 0.11 -0.30 -0.04 1.90 1.70 3i9oA1 ARG 189 HB3 -0.00 -0.07 -0.14 -0.04 1.80 1.54 3i9oA1 ARG 189 HG2 0.00 0.02 -0.45 -0.04 1.67 1.20 3i9oA1 ARG 189 HG3 0.04 -0.08 -0.34 -0.04 1.67 1.26 3i9oA1 ARG 189 HD2 0.01 -0.01 -0.18 -0.04 3.22 3.00 3i9oA1 ARG 189 HD3 -0.00 -0.04 -0.21 -0.04 3.22 2.93 3i9oA1 VAL 190 H 0.07 0.43 0.00 -0.55 8.24 8.19 3i9oA1 VAL 190 HA 0.04 0.31 1.02 -0.75 4.13 4.74 3i9oA1 VAL 190 HB 0.21 0.04 0.14 -0.04 2.12 2.47 3i9oA1 VAL 190 HG13 0.14 -0.03 -0.25 -0.04 0.97 0.79 3i9oA1 VAL 190 HG23 0.10 0.01 -0.19 -0.04 0.95 0.83 3i9oA1 LYS 191 H 0.02 0.72 0.29 -0.55 8.42 8.89 3i9oA1 LYS 191 HA -0.15 0.08 0.88 -0.75 4.32 4.38 3i9oA1 LYS 191 HB2 0.02 0.01 0.09 -0.04 1.87 1.95 3i9oA1 LYS 191 HB3 -0.02 -0.04 -0.01 -0.04 1.79 1.67 3i9oA1 LYS 191 HG2 -0.02 -0.03 -0.12 -0.04 1.46 1.24 3i9oA1 LYS 191 HG3 0.01 0.02 -0.12 -0.04 1.46 1.33 3i9oA1 LYS 191 HD2 0.03 0.01 -0.09 -0.04 1.69 1.60 3i9oA1 LYS 191 HD3 0.07 0.05 -0.09 -0.04 1.68 1.67 3i9oA1 LYS 191 HE2 0.04 0.03 -0.06 -0.04 2.99 2.96 3i9oA1 LYS 191 HE3 0.04 -0.04 -0.08 -0.04 2.99 2.87 3i9oA1 VAL 192 H -0.23 0.47 0.28 -0.55 8.24 8.22 3i9oA1 VAL 192 HA -0.04 0.24 1.12 -0.75 4.13 4.70 3i9oA1 VAL 192 HB -0.21 0.04 0.24 -0.04 2.12 2.15 3i9oA1 VAL 192 HG13 -0.04 -0.03 -0.21 -0.04 0.97 0.65 3i9oA1 VAL 192 HG23 0.09 0.01 -0.16 -0.04 0.95 0.85 3i9oA1 ILE 193 H -0.14 0.77 0.42 -0.55 8.25 8.76 3i9oA1 ILE 193 HA -0.12 0.22 1.23 -0.75 4.18 4.76 3i9oA1 ILE 193 HB -0.17 -0.03 0.11 -0.04 1.89 1.76 3i9oA1 ILE 193 HG12 -0.10 0.00 -0.12 -0.04 1.49 1.23 3i9oA1 ILE 193 HG13 -0.09 -0.03 -0.49 -0.04 1.21 0.56 3i9oA1 ILE 193 HG23 -0.20 -0.03 -0.20 -0.04 0.93 0.46 3i9oA1 ILE 193 HD13 -0.12 0.01 -0.13 -0.04 0.88 0.59 3i9oA1 VAL 194 H -0.13 0.75 0.38 -0.55 8.24 8.69 3i9oA1 VAL 194 HA -0.19 0.16 0.92 -0.75 4.13 4.27 3i9oA1 VAL 194 HB -0.19 -0.02 0.12 -0.04 2.12 2.00 3i9oA1 VAL 194 HG13 -0.38 0.01 -0.23 -0.04 0.97 0.32 3i9oA1 VAL 194 HG23 -0.07 0.00 -0.22 -0.04 0.95 0.61 3i9oA1 LEU 195 H -0.20 0.72 0.42 -0.55 8.37 8.77 3i9oA1 LEU 195 HA -0.15 0.04 0.57 -0.75 4.35 4.06 3i9oA1 LEU 195 HB2 -0.13 0.14 0.19 -0.04 1.64 1.80 3i9oA1 LEU 195 HB3 -0.10 -0.14 0.25 -0.04 1.64 1.61 3i9oA1 LEU 195 HG -0.08 0.02 -0.05 -0.04 1.64 1.49 3i9oA1 LEU 195 HD13 -0.12 0.00 -0.06 -0.04 0.93 0.71 3i9oA1 LEU 195 HD23 -0.05 -0.02 -0.02 -0.04 0.89 0.77 3i9oA1 HIS 196 H -0.04 0.22 0.08 -0.55 8.41 8.13 3i9oA1 HIS 196 HA -0.03 0.10 0.84 -0.75 4.63 4.79 3i9oA1 HIS 196 HB2 -0.04 -0.02 0.12 -0.04 3.26 3.29 3i9oA1 HIS 196 HB3 -0.03 0.13 0.02 -0.04 3.20 3.28 3i9oA1 HIS 196 HD2 -0.01 -0.00 -0.03 -0.04 6.97 6.88 3i9oA1 HIS 196 HE1 -0.02 -0.08 -0.02 -0.04 7.75 7.60 3i9oA1 ARG 197 H 0.03 0.06 -0.07 -0.55 8.46 7.93 3i9oA1 ARG 197 HA 0.01 -0.04 0.32 -0.75 4.34 3.87 3i9oA1 ARG 197 HB2 0.02 0.05 0.02 -0.04 1.90 1.95 3i9oA1 ARG 197 HB3 0.01 0.07 0.07 -0.04 1.80 1.91 3i9oA1 ARG 197 HG2 -0.00 -0.04 0.04 -0.04 1.67 1.63 3i9oA1 ARG 197 HG3 0.01 -0.09 0.07 -0.04 1.67 1.62 3i9oA1 ARG 197 HD2 0.01 0.07 0.02 -0.04 3.22 3.29 3i9oA1 ARG 197 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 3i9oA1 LEU 198 H 0.01 0.06 0.18 -0.55 8.37 8.07 3i9oA1 LEU 198 HA 0.00 0.13 0.45 -0.75 4.35 4.19 3i9oA1 LEU 198 HB2 0.00 0.03 0.03 -0.04 1.64 1.66 3i9oA1 LEU 198 HB3 0.00 -0.08 0.11 -0.04 1.64 1.63 3i9oA1 LEU 198 HG -0.00 -0.10 0.10 -0.04 1.64 1.59 3i9oA1 LEU 198 HD13 0.01 0.01 -0.14 -0.04 0.93 0.77 3i9oA1 LEU 198 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.84 3i9oA1 GLY 199 H -0.00 0.11 0.14 -0.55 8.43 8.13 3i9oA1 GLY 199 HA2 -0.00 -0.03 0.37 -0.51 4.01 3.84 3i9oA1 GLY 199 HA3 0.00 0.09 0.38 -0.51 4.01 3.97 3i9oA1 GLU 200 H 0.01 0.26 -0.93 -0.55 8.60 7.39 3i9oA1 GLU 200 HA 0.00 0.15 0.83 -0.75 4.29 4.52 3i9oA1 GLU 200 HB2 0.02 0.01 -0.11 -0.04 2.09 1.97 3i9oA1 GLU 200 HB3 0.02 0.05 -0.05 -0.04 1.99 1.96 3i9oA1 GLU 200 HG2 0.01 -0.02 -0.03 -0.04 2.34 2.25 3i9oA1 GLU 200 HG3 0.01 0.00 -0.24 -0.04 2.34 2.07 3i9oA1 LYS 201 H 0.01 0.09 0.11 -0.55 8.42 8.07 3i9oA1 LYS 201 HA -0.01 -0.02 0.28 -0.75 4.32 3.82 3i9oA1 LYS 201 HB2 0.00 -0.02 0.14 -0.04 1.87 1.95 3i9oA1 LYS 201 HB3 0.01 -0.02 0.03 -0.04 1.79 1.78 3i9oA1 LYS 201 HG2 -0.00 0.16 -0.05 -0.04 1.46 1.52 3i9oA1 LYS 201 HG3 -0.00 -0.03 0.03 -0.04 1.46 1.42 3i9oA1 LYS 201 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.59 3i9oA1 LYS 201 HD3 0.01 0.04 -0.10 -0.04 1.68 1.58 3i9oA1 LYS 201 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 3i9oA1 LYS 201 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.92 3i9oA1 ILE 202 H -0.03 0.07 0.15 -0.55 8.25 7.88 3i9oA1 ILE 202 HA 0.04 0.06 0.59 -0.75 4.18 4.13 3i9oA1 ILE 202 HB -0.10 -0.04 0.11 -0.04 1.89 1.82 3i9oA1 ILE 202 HG12 -0.17 0.08 -0.01 -0.04 1.49 1.35 3i9oA1 ILE 202 HG13 -0.14 -0.02 0.03 -0.04 1.21 1.03 3i9oA1 ILE 202 HG23 -0.19 0.01 -0.23 -0.04 0.93 0.47 3i9oA1 ILE 202 HD13 -0.69 -0.01 -0.02 -0.04 0.88 0.12 3i9oA1 ILE 203 H 0.12 0.39 0.30 -0.55 8.25 8.52 3i9oA1 ILE 203 HA 0.03 0.19 0.93 -0.75 4.18 4.57 3i9oA1 ILE 203 HB 0.05 -0.06 0.03 -0.04 1.89 1.87 3i9oA1 ILE 203 HG12 0.05 0.14 -0.13 -0.04 1.49 1.50 3i9oA1 ILE 203 HG13 0.03 -0.15 -0.47 -0.04 1.21 0.58 3i9oA1 ILE 203 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.70 3i9oA1 ILE 203 HD13 0.02 0.03 -0.36 -0.04 0.88 0.53 3i9oA1 GLU 204 H 0.09 0.36 0.30 -0.55 8.60 8.80 3i9oA1 GLU 204 HA 0.06 0.16 0.80 -0.75 4.29 4.56 3i9oA1 GLU 204 HB2 0.04 -0.03 0.09 -0.04 2.09 2.15 3i9oA1 GLU 204 HB3 0.05 0.00 0.12 -0.04 1.99 2.12 3i9oA1 GLU 204 HG2 0.05 0.06 -0.02 -0.04 2.34 2.38 3i9oA1 GLU 204 HG3 0.04 -0.09 0.14 -0.04 2.34 2.39 3i9oA1 LYS 205 H 0.07 0.23 0.14 -0.55 8.42 8.30 3i9oA1 LYS 205 HA 0.14 0.12 0.53 -0.75 4.32 4.35 3i9oA1 LYS 205 HB2 0.05 0.04 -0.13 -0.04 1.87 1.80 3i9oA1 LYS 205 HB3 0.07 -0.02 0.07 -0.04 1.79 1.87 3i9oA1 LYS 205 HG2 0.08 0.11 -0.26 -0.04 1.46 1.35 3i9oA1 LYS 205 HG3 0.06 -0.04 -0.62 -0.04 1.46 0.83 3i9oA1 LYS 205 HD2 0.01 0.03 -0.15 -0.04 1.69 1.54 3i9oA1 LYS 205 HD3 0.02 0.01 -0.10 -0.04 1.68 1.57 3i9oA1 LYS 205 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.89 3i9oA1 LYS 205 HE3 -0.05 0.00 -0.09 -0.04 2.99 2.82 3i9oA1 CYS 206 H 0.07 0.15 0.05 -0.55 8.50 8.22 3i9oA1 CYS 206 HA 0.09 0.01 0.41 -0.75 4.58 4.34 3i9oA1 CYS 206 HB2 0.06 0.03 0.04 -0.04 2.97 3.06 3i9oA1 CYS 206 HB3 0.10 0.06 -0.03 -0.04 2.97 3.06 3i9oA1 GLY 207 H 0.10 0.14 0.01 -0.55 8.43 8.14 3i9oA1 GLY 207 HA2 0.04 0.04 0.24 -0.51 4.01 3.82 3i9oA1 GLY 207 HA3 0.05 0.12 0.35 -0.51 4.01 4.01 3i9oA1 ALA 208 H 0.05 0.30 -0.26 -0.55 8.40 7.94 3i9oA1 ALA 208 HA 0.02 0.14 0.63 -0.75 4.34 4.38 3i9oA1 ALA 208 HB3 0.03 0.03 -0.11 -0.04 1.41 1.33 3i9oA1 GLY 209 H 0.03 0.21 0.14 -0.55 8.43 8.26 3i9oA1 GLY 209 HA2 0.04 0.14 0.37 -0.51 4.01 4.04 3i9oA1 GLY 209 HA3 0.04 0.08 0.55 -0.51 4.01 4.17 3i9oA1 SER 210 H 0.07 0.20 0.24 -0.55 8.46 8.43 3i9oA1 SER 210 HA 0.11 0.09 0.24 -0.75 4.49 4.18 3i9oA1 SER 210 HB2 0.27 0.08 0.15 -0.04 3.95 4.41 3i9oA1 SER 210 HB3 0.11 0.13 0.21 -0.04 3.93 4.34 3i9oA1 LEU 211 H 0.08 0.31 -0.42 -0.55 8.37 7.79 3i9oA1 LEU 211 HA 0.10 0.06 0.35 -0.75 4.35 4.11 3i9oA1 LEU 211 HB2 0.08 0.30 0.11 -0.04 1.64 2.09 3i9oA1 LEU 211 HB3 0.13 -0.06 0.03 -0.04 1.64 1.70 3i9oA1 LEU 211 HG 0.09 -0.17 -0.07 -0.04 1.64 1.45 3i9oA1 LEU 211 HD13 0.04 0.01 -0.21 -0.04 0.93 0.73 3i9oA1 LEU 211 HD23 0.09 0.01 -0.16 -0.04 0.89 0.79 3i9oA1 LEU 212 H 0.04 0.48 -0.47 -0.55 8.37 7.87 3i9oA1 LEU 212 HA -0.03 0.06 0.51 -0.75 4.35 4.14 3i9oA1 LEU 212 HB2 0.01 -0.06 -0.38 -0.04 1.64 1.18 3i9oA1 LEU 212 HB3 0.01 0.13 -0.06 -0.04 1.64 1.68 3i9oA1 LEU 212 HG -0.03 -0.01 -0.21 -0.04 1.64 1.34 3i9oA1 LEU 212 HD13 -0.02 0.07 -0.03 -0.04 0.93 0.91 3i9oA1 LEU 212 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.80 3i9oA1 ASP 213 H 0.02 0.23 -0.28 -0.55 8.40 7.82 3i9oA1 ASP 213 HA -0.02 0.05 0.29 -0.75 4.63 4.19 3i9oA1 ASP 213 HB2 0.13 0.15 0.14 -0.04 2.71 3.09 3i9oA1 ASP 213 HB3 0.08 0.01 -0.04 -0.04 2.70 2.72 3i9oA1 LEU 214 H -0.05 0.52 -0.12 -0.55 8.37 8.17 3i9oA1 LEU 214 HA -0.42 0.06 0.27 -0.75 4.35 3.51 3i9oA1 LEU 214 HB2 -0.43 -0.04 -0.02 -0.04 1.64 1.11 3i9oA1 LEU 214 HB3 -0.04 -0.03 0.06 -0.04 1.64 1.59 3i9oA1 LEU 214 HG -0.00 0.07 -0.36 -0.04 1.64 1.30 3i9oA1 LEU 214 HD13 -0.58 -0.00 -0.07 -0.04 0.93 0.23 3i9oA1 LEU 214 HD23 0.20 -0.01 -0.14 -0.04 0.89 0.89 3i9oA1 GLU 215 H -0.21 0.36 -0.27 -0.55 8.60 7.93 3i9oA1 GLU 215 HA -1.30 0.04 0.40 -0.75 4.29 2.68 3i9oA1 GLU 215 HB2 -0.47 0.11 0.19 -0.04 2.09 1.88 3i9oA1 GLU 215 HB3 -0.30 0.15 0.16 -0.04 1.99 1.97 3i9oA1 GLU 215 HG2 -0.41 0.02 -0.16 -0.04 2.34 1.75 3i9oA1 GLU 215 HG3 -1.42 -0.00 -0.02 -0.04 2.34 0.86 3i9oA1 LYS 216 H -0.19 0.51 -0.17 -0.55 8.42 8.00 3i9oA1 LYS 216 HA -0.15 0.01 0.30 -0.75 4.32 3.72 3i9oA1 LYS 216 HB2 -0.10 0.07 0.12 -0.04 1.87 1.93 3i9oA1 LYS 216 HB3 -0.09 -0.00 -0.05 -0.04 1.79 1.60 3i9oA1 LYS 216 HG2 -0.08 -0.01 0.02 -0.04 1.46 1.35 3i9oA1 LYS 216 HG3 -0.09 -0.00 0.02 -0.04 1.46 1.34 3i9oA1 LYS 216 HD2 -0.05 0.00 -0.03 -0.04 1.69 1.57 3i9oA1 LYS 216 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.56 3i9oA1 LYS 216 HE2 -0.05 0.00 -0.06 -0.04 2.99 2.85 3i9oA1 LYS 216 HE3 -0.04 -0.01 -0.12 -0.04 2.99 2.77 3i9oA1 LEU 217 H -0.15 0.51 -0.27 -0.55 8.37 7.90 3i9oA1 LEU 217 HA -0.10 -0.02 0.31 -0.75 4.35 3.78 3i9oA1 LEU 217 HB2 -0.15 0.19 0.16 -0.04 1.64 1.80 3i9oA1 LEU 217 HB3 -0.16 0.03 -0.02 -0.04 1.64 1.45 3i9oA1 LEU 217 HG -0.05 -0.04 -0.01 -0.04 1.64 1.50 3i9oA1 LEU 217 HD13 0.00 -0.02 -0.09 -0.04 0.93 0.78 3i9oA1 LEU 217 HD23 -0.08 0.00 -0.05 -0.04 0.89 0.73 3i9oA1 VAL 218 H -0.14 0.72 -0.11 -0.55 8.24 8.15 3i9oA1 VAL 218 HA 0.01 0.03 0.44 -0.75 4.13 3.85 3i9oA1 VAL 218 HB -0.07 0.12 0.11 -0.04 2.12 2.24 3i9oA1 VAL 218 HG13 0.34 0.01 -0.16 -0.04 0.97 1.11 3i9oA1 VAL 218 HG23 0.11 0.04 -0.04 -0.04 0.95 1.01 3i9oA1 LYS 219 H -0.13 0.48 -0.16 -0.55 8.42 8.05 3i9oA1 LYS 219 HA -0.01 0.22 0.49 -0.75 4.32 4.26 3i9oA1 LYS 219 HB2 -0.11 0.07 0.15 -0.04 1.87 1.94 3i9oA1 LYS 219 HB3 -0.06 -0.07 0.02 -0.04 1.79 1.64 3i9oA1 LYS 219 HG2 -0.02 0.04 -0.01 -0.04 1.46 1.43 3i9oA1 LYS 219 HG3 -0.19 0.16 -0.05 -0.04 1.46 1.34 3i9oA1 LYS 219 HD2 -0.10 -0.05 -0.07 -0.04 1.69 1.43 3i9oA1 LYS 219 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.56 3i9oA1 LYS 219 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 3i9oA1 LYS 219 HE3 -0.15 -0.06 -0.09 -0.04 2.99 2.64 3i9oA1 ALA 220 H -0.14 0.50 -0.13 -0.55 8.40 8.09 3i9oA1 ALA 220 HA -0.24 -0.01 0.43 -0.75 4.34 3.77 3i9oA1 ALA 220 HB3 -0.15 0.03 0.09 -0.04 1.41 1.33 3i9oA1 LYS 221 H -0.22 0.26 -0.51 -0.55 8.42 7.40 3i9oA1 LYS 221 HA -0.36 0.06 0.55 -0.75 4.32 3.82 3i9oA1 LYS 221 HB2 -0.32 0.13 0.10 -0.04 1.87 1.74 3i9oA1 LYS 221 HB3 -1.10 0.01 0.03 -0.04 1.79 0.69 3i9oA1 LYS 221 HG2 -0.23 -0.03 -0.03 -0.04 1.46 1.13 3i9oA1 LYS 221 HG3 -0.16 0.06 -0.03 -0.04 1.46 1.29 3i9oA1 LYS 221 HD2 -0.06 -0.09 -0.15 -0.04 1.69 1.35 3i9oA1 LYS 221 HD3 0.02 -0.03 -0.07 -0.04 1.68 1.55 3i9oA1 LYS 221 HE2 0.11 0.07 -0.07 -0.04 2.99 3.06 3i9oA1 LYS 221 HE3 -0.26 -0.03 -0.03 -0.04 2.99 2.63 3i9oA1 HIS 222 H -0.35 0.36 -0.69 -0.55 8.41 7.19 3i9oA1 HIS 222 HA -0.07 0.03 0.28 -0.75 4.63 4.12 3i9oA1 HIS 222 HB2 -0.20 0.22 0.06 -0.04 3.26 3.31 3i9oA1 HIS 222 HB3 -0.05 -0.08 0.25 -0.04 3.20 3.27 3i9oA1 HIS 222 HD2 -0.09 -0.01 -0.07 -0.04 6.97 6.76 3i9oA1 HIS 222 HE1 -0.04 -0.08 0.01 -0.04 7.75 7.60 3i9oA1 PHE 223 H -0.02 0.32 -0.12 -0.55 8.34 7.98 3i9oA1 PHE 223 HA 0.07 0.22 0.74 -0.75 4.62 4.89 3i9oA1 PHE 223 HB2 0.06 0.05 -0.06 -0.04 3.15 3.16 3i9oA1 PHE 223 HB3 0.07 -0.12 -0.18 -0.04 3.06 2.79 3i9oA1 PHE 223 HD2 0.03 -0.01 -0.18 -0.04 7.28 7.09 3i9oA1 PHE 223 HE2 -0.00 0.02 -0.06 -0.04 7.38 7.29 3i9oA1 PHE 223 HZ -0.01 0.12 -0.27 -0.04 7.32 7.11 3i9oA1 ALA 224 H 0.20 0.59 0.31 -0.55 8.40 8.96 3i9oA1 ALA 224 HA 0.16 0.08 0.59 -0.75 4.34 4.41 3i9oA1 ALA 224 HB3 0.09 -0.03 0.15 -0.04 1.41 1.58 3i9oA1 PHE 225 H 0.18 0.18 0.14 -0.55 8.34 8.29 3i9oA1 PHE 225 HA 0.05 0.18 0.86 -0.75 4.62 4.96 3i9oA1 PHE 225 HB2 0.06 0.19 -0.37 -0.04 3.15 2.99 3i9oA1 PHE 225 HB3 0.04 -0.05 -0.02 -0.04 3.06 2.98 3i9oA1 PHE 225 HD2 0.04 0.02 -0.13 -0.04 7.28 7.17 3i9oA1 PHE 225 HE2 0.02 -0.08 -0.13 -0.04 7.38 7.15 3i9oA1 PHE 225 HZ 0.01 -0.11 -0.06 -0.04 7.32 7.13 3i9oA1 ASP 226 H -0.49 0.54 0.33 -0.55 8.40 8.25 3i9oA1 ASP 226 HA -0.19 0.15 0.51 -0.75 4.63 4.34 3i9oA1 ASP 226 HB2 -0.09 -0.07 0.15 -0.04 2.71 2.66 3i9oA1 ASP 226 HB3 -0.04 0.12 0.09 -0.04 2.70 2.82 3i9oA1 CYS 227 H -0.13 0.29 0.18 -0.55 8.50 8.30 3i9oA1 CYS 227 HA -0.19 0.25 0.99 -0.75 4.58 4.87 3i9oA1 CYS 227 HB2 -0.22 0.10 -0.22 -0.04 2.97 2.60 3i9oA1 CYS 227 HB3 0.01 -0.03 -0.02 -0.04 2.97 2.89 3i9oA1 VAL 228 H -0.08 0.62 0.42 -0.55 8.24 8.65 3i9oA1 VAL 228 HA -0.02 0.23 0.90 -0.75 4.13 4.48 3i9oA1 VAL 228 HB -0.02 0.02 0.16 -0.04 2.12 2.24 3i9oA1 VAL 228 HG13 -0.04 0.03 -0.16 -0.04 0.97 0.76 3i9oA1 VAL 228 HG23 -0.05 -0.00 -0.12 -0.04 0.95 0.74 3i9oA1 GLU 229 H -0.01 0.25 0.12 -0.55 8.60 8.41 3i9oA1 GLU 229 HA -0.07 0.19 1.15 -0.75 4.29 4.80 3i9oA1 GLU 229 HB2 0.11 0.07 0.09 -0.04 2.09 2.32 3i9oA1 GLU 229 HB3 0.18 0.04 0.05 -0.04 1.99 2.22 3i9oA1 GLU 229 HG2 0.04 -0.08 -0.26 -0.04 2.34 2.00 3i9oA1 GLU 229 HG3 0.04 0.05 0.07 -0.04 2.34 2.45 3i9oA1 ASN 230 H -0.10 0.51 0.23 -0.55 8.53 8.62 3i9oA1 ASN 230 HA -0.10 -0.04 0.33 -0.75 4.76 4.20 3i9oA1 ASN 230 HB2 0.02 0.10 -0.12 -0.04 2.88 2.84 3i9oA1 ASN 230 HB3 -0.06 0.01 0.17 -0.04 2.79 2.87 3i9oA1 ASN 230 HD21 0.05 0.33 0.09 -0.04 7.03 7.46 3i9oA1 ASN 230 HD22 0.01 0.03 0.02 -0.04 7.74 7.77 3i9oA1 PRO 231 HA -0.05 0.15 0.44 -0.51 4.44 4.47 3i9oA1 PRO 231 HB2 -0.02 -0.05 -0.04 -0.04 2.28 2.13 3i9oA1 PRO 231 HB3 -0.03 0.09 0.04 -0.04 2.02 2.08 3i9oA1 PRO 231 HG2 -0.16 -0.11 -0.03 -0.04 2.03 1.69 3i9oA1 PRO 231 HG3 -0.10 0.12 -0.03 -0.04 2.03 1.97 3i9oA1 PRO 231 HD2 -0.16 0.03 0.06 -0.04 3.68 3.58 3i9oA1 PRO 231 HD3 -0.10 0.11 -0.15 -0.04 3.65 3.47 3i9oA1 ARG 232 H -0.05 0.17 0.16 -0.55 8.46 8.19 3i9oA1 ARG 232 HA -0.33 0.13 0.29 -0.75 4.34 3.68 3i9oA1 ARG 232 HB2 0.04 -0.04 0.13 -0.04 1.90 1.99 3i9oA1 ARG 232 HB3 -0.01 0.06 -0.00 -0.04 1.80 1.81 3i9oA1 ARG 232 HG2 -0.08 0.07 0.05 -0.04 1.67 1.67 3i9oA1 ARG 232 HG3 -0.08 0.00 0.13 -0.04 1.67 1.68 3i9oA1 ARG 232 HD2 0.01 0.02 0.06 -0.04 3.22 3.26 3i9oA1 ARG 232 HD3 0.04 -0.04 0.06 -0.04 3.22 3.24 3i9oA1 ALA 233 H 0.07 0.09 -0.18 -0.55 8.40 7.82 3i9oA1 ALA 233 HA 0.29 0.10 0.30 -0.75 4.34 4.28 3i9oA1 ALA 233 HB3 0.29 0.02 0.01 -0.04 1.41 1.69 3i9oA1 VAL 234 H -0.11 0.09 -0.25 -0.55 8.24 7.43 3i9oA1 VAL 234 HA -0.12 0.06 0.47 -0.75 4.13 3.79 3i9oA1 VAL 234 HB -0.22 0.12 0.01 -0.04 2.12 1.99 3i9oA1 VAL 234 HG13 -0.21 -0.02 -0.13 -0.04 0.97 0.57 3i9oA1 VAL 234 HG23 -0.80 -0.01 -0.04 -0.04 0.95 0.06 3i9oA1 LEU 235 H -0.16 0.65 -0.23 -0.55 8.37 8.08 3i9oA1 LEU 235 HA -0.12 -0.09 0.26 -0.75 4.35 3.64 3i9oA1 LEU 235 HB2 -0.22 0.11 -0.10 -0.04 1.64 1.39 3i9oA1 LEU 235 HB3 -0.54 0.10 0.06 -0.04 1.64 1.21 3i9oA1 LEU 235 HG -0.20 -0.04 -0.13 -0.04 1.64 1.22 3i9oA1 LEU 235 HD13 -0.09 -0.01 0.01 -0.04 0.93 0.79 3i9oA1 LEU 235 HD23 -0.27 0.03 -0.04 -0.04 0.89 0.57 3i9oA1 PHE 236 H -0.15 0.59 -0.27 -0.55 8.34 7.96 3i9oA1 PHE 236 HA 0.01 0.05 0.41 -0.75 4.62 4.33 3i9oA1 PHE 236 HB2 0.04 0.11 0.06 -0.04 3.15 3.32 3i9oA1 PHE 236 HB3 0.02 -0.02 -0.02 -0.04 3.06 3.00 3i9oA1 PHE 236 HD2 0.02 -0.00 -0.10 -0.04 7.28 7.16 3i9oA1 PHE 236 HE2 0.01 -0.02 -0.08 -0.04 7.38 7.26 3i9oA1 PHE 236 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.24 3i9oA1 LEU 237 H 0.13 0.36 -0.23 -0.55 8.37 8.08 3i9oA1 LEU 237 HA 0.10 0.05 0.46 -0.75 4.35 4.20 3i9oA1 LEU 237 HB2 0.09 0.12 0.25 -0.04 1.64 2.06 3i9oA1 LEU 237 HB3 0.04 -0.09 0.06 -0.04 1.64 1.61 3i9oA1 LEU 237 HG 0.08 -0.04 -0.02 -0.04 1.64 1.62 3i9oA1 LEU 237 HD13 0.13 0.02 -0.04 -0.04 0.93 1.00 3i9oA1 LEU 237 HD23 0.16 -0.03 -0.09 -0.04 0.89 0.89 3i9oA1 LEU 238 H 0.01 0.44 -0.08 -0.55 8.37 8.19 3i9oA1 LEU 238 HA 0.01 -0.03 0.31 -0.75 4.35 3.89 3i9oA1 LEU 238 HB2 -0.01 0.13 0.10 -0.04 1.64 1.82 3i9oA1 LEU 238 HB3 -0.00 -0.10 0.03 -0.04 1.64 1.52 3i9oA1 LEU 238 HG -0.04 0.22 -0.04 -0.04 1.64 1.74 3i9oA1 LEU 238 HD13 -0.03 -0.04 -0.07 -0.04 0.93 0.74 3i9oA1 LEU 238 HD23 -0.03 -0.04 -0.03 -0.04 0.89 0.75 3i9oA1 CYS 239 H 0.03 0.59 -0.16 -0.55 8.50 8.41 3i9oA1 CYS 239 HA 0.04 -0.01 0.14 -0.75 4.58 4.00 3i9oA1 CYS 239 HB2 0.13 0.09 0.14 -0.04 2.97 3.29 3i9oA1 CYS 239 HB3 0.12 -0.01 -0.08 -0.04 2.97 2.96 3i9oA1 SER 240 H 0.07 0.49 -0.72 -0.55 8.46 7.76 3i9oA1 SER 240 HA 0.05 -0.02 0.33 -0.75 4.49 4.09 3i9oA1 SER 240 HB2 0.07 0.06 0.16 -0.04 3.95 4.20 3i9oA1 SER 240 HB3 0.05 0.16 0.19 -0.04 3.93 4.28 3i9oA1 ASP 241 H 0.03 0.55 -0.08 -0.55 8.40 8.35 3i9oA1 ASP 241 HA 0.02 0.10 0.72 -0.75 4.63 4.71 3i9oA1 ASP 241 HB2 0.02 0.12 0.14 -0.04 2.71 2.95 3i9oA1 ASP 241 HB3 0.01 -0.09 0.16 -0.04 2.70 2.74 3i9oA1 ASN 242 H 0.03 0.54 -0.57 -0.55 8.53 7.98 3i9oA1 ASN 242 HA 0.01 0.07 0.69 -0.75 4.76 4.77 3i9oA1 ASN 242 HB2 0.01 0.12 -0.40 -0.04 2.88 2.57 3i9oA1 ASN 242 HB3 0.01 -0.02 -0.05 -0.04 2.79 2.69 3i9oA1 ASN 242 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.94 3i9oA1 ASN 242 HD22 0.01 0.01 -0.03 -0.04 7.74 7.68 3i9oA1 PRO 243 HA 0.03 0.13 0.35 -0.51 4.44 4.44 3i9oA1 PRO 243 HB2 0.02 -0.03 0.11 -0.04 2.28 2.34 3i9oA1 PRO 243 HB3 0.03 0.10 0.14 -0.04 2.02 2.25 3i9oA1 PRO 243 HG2 0.01 -0.04 0.00 -0.04 2.03 1.97 3i9oA1 PRO 243 HG3 0.02 0.10 0.06 -0.04 2.03 2.16 3i9oA1 PRO 243 HD2 0.01 0.06 0.03 -0.04 3.68 3.75 3i9oA1 PRO 243 HD3 0.02 0.20 -0.13 -0.04 3.65 3.70 3i9oA1 ASN 244 H 0.01 -0.00 -0.61 -0.55 8.53 7.38 3i9oA1 ASN 244 HA 0.01 0.28 0.96 -0.75 4.76 5.26 3i9oA1 ASN 244 HB2 0.01 -0.03 -0.03 -0.04 2.88 2.78 3i9oA1 ASN 244 HB3 0.01 -0.03 -0.04 -0.04 2.79 2.68 3i9oA1 ASN 244 HD21 0.01 0.01 -0.04 -0.04 7.03 6.96 3i9oA1 ASN 244 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.65 3i9oA1 ALA 245 H 0.01 0.23 0.03 -0.55 8.40 8.12 3i9oA1 ALA 245 HA 0.01 -0.01 0.41 -0.75 4.34 4.00 3i9oA1 ALA 245 HB3 0.01 0.01 0.12 -0.04 1.41 1.50 3i9oA1 ARG 246 H 0.00 0.12 0.22 -0.55 8.46 8.25 3i9oA1 ARG 246 HA 0.00 0.14 0.42 -0.75 4.34 4.15 3i9oA1 ARG 246 HB2 -0.00 0.01 0.18 -0.04 1.90 2.04 3i9oA1 ARG 246 HB3 -0.01 0.00 -0.00 -0.04 1.80 1.75 3i9oA1 ARG 246 HG2 -0.00 0.03 -0.03 -0.04 1.67 1.63 3i9oA1 ARG 246 HG3 -0.00 0.02 0.06 -0.04 1.67 1.72 3i9oA1 ARG 246 HD2 -0.01 0.01 0.00 -0.04 3.22 3.19 3i9oA1 ARG 246 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.17 3i9oA1 GLU 247 H -0.00 -0.05 -0.43 -0.55 8.60 7.57 3i9oA1 GLU 247 HA -0.01 0.09 0.56 -0.75 4.29 4.17 3i9oA1 GLU 247 HB2 -0.01 -0.03 -0.02 -0.04 2.09 1.99 3i9oA1 GLU 247 HB3 -0.03 0.05 0.03 -0.04 1.99 2.01 3i9oA1 GLU 247 HG2 -0.02 0.06 0.02 -0.04 2.34 2.36 3i9oA1 GLU 247 HG3 -0.02 0.02 0.01 -0.04 2.34 2.31 3i9oA1 CYS 248 H 0.01 0.96 -0.18 -0.55 8.50 8.74 3i9oA1 CYS 248 HA 0.02 0.16 0.52 -0.75 4.58 4.53 3i9oA1 CYS 248 HB2 0.03 0.11 -0.18 -0.04 2.97 2.90 3i9oA1 CYS 248 HB3 0.06 -0.02 0.08 -0.04 2.97 3.05 3i9oA1 ARG 249 H 0.02 0.18 -0.39 -0.55 8.46 7.71 3i9oA1 ARG 249 HA 0.03 0.02 0.30 -0.75 4.34 3.94 3i9oA1 ARG 249 HB2 0.01 0.08 0.06 -0.04 1.90 2.01 3i9oA1 ARG 249 HB3 0.02 0.00 -0.21 -0.04 1.80 1.57 3i9oA1 ARG 249 HG2 0.01 -0.01 0.04 -0.04 1.67 1.68 3i9oA1 ARG 249 HG3 0.01 0.00 0.02 -0.04 1.67 1.66 3i9oA1 ARG 249 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 3i9oA1 ARG 249 HD3 0.01 -0.04 0.02 -0.04 3.22 3.16 3i9oA1 LEU 250 H 0.03 0.10 0.17 -0.55 8.37 8.12 3i9oA1 LEU 250 HA 0.05 0.13 0.65 -0.75 4.35 4.42 3i9oA1 LEU 250 HB2 0.02 -0.01 0.08 -0.04 1.64 1.69 3i9oA1 LEU 250 HB3 0.03 -0.02 0.01 -0.04 1.64 1.62 3i9oA1 LEU 250 HG 0.04 0.05 0.05 -0.04 1.64 1.73 3i9oA1 LEU 250 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 3i9oA1 LEU 250 HD23 0.05 0.01 -0.04 -0.04 0.89 0.87 3i9oA1 ALA 251 H 0.03 0.09 0.07 -0.55 8.40 8.04 3i9oA1 ALA 251 HA 0.02 0.09 0.06 -0.75 4.34 3.75 3i9oA1 ALA 251 HB3 0.02 0.01 0.08 -0.04 1.41 1.48