============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. TYR 4 0.840 9.814 36.733 24.184 -99.200 -91.000 TRP 6 1.040 20.768 33.847 24.290 -99.200 -91.000 TRP6 6 1.020 22.756 33.383 23.091 -99.200 -91.000 PHE 7 1.000 19.977 36.208 15.651 -99.200 -91.000 TRP 14 1.040 9.576 31.167 16.226 -99.200 -91.000 TRP6 14 1.020 10.416 29.261 17.355 -99.200 -91.000 HIS 20 0.900 21.106 39.304 2.917 -99.200 -91.000 HIS 24 0.900 30.377 30.483 4.437 -99.200 -91.000 HIS 27 0.900 24.151 31.236 -0.353 -99.200 -91.000 TYR 28 0.840 29.448 28.613 0.377 -99.200 -91.000 PHE 33 1.000 22.117 19.751 14.251 -99.200 -91.000 TYR 39 0.840 13.722 14.234 29.344 -99.200 -91.000 HIS 42 0.900 13.862 13.554 41.162 -99.200 -91.000 PHE 48 1.000 20.059 12.635 30.212 -99.200 -91.000 HIS 50 0.900 22.443 23.277 29.974 -99.200 -91.000 HIS 53 0.900 23.212 17.070 24.852 -99.200 -91.000 HIS 58 0.900 32.403 26.282 23.128 -99.200 -91.000 TYR 64 0.840 33.246 20.971 9.802 -99.200 -91.000 PHE 66 1.000 32.199 26.418 11.020 -99.200 -91.000 TYR 92 0.840 15.296 18.996 20.058 -99.200 -91.000 PHE 98 1.000 23.426 31.588 11.917 -99.200 -91.000 TYR 112 0.840 34.491 33.014 10.187 -99.200 -91.000 PHE 121 1.000 11.553 23.289 19.051 -99.200 -91.000 TRP 123 1.040 10.086 18.136 17.709 -99.200 -91.000 TRP6 123 1.020 12.300 17.863 16.909 -99.200 -91.000 TYR 126 0.840 13.677 12.578 14.871 -99.200 -91.000 TRP 143 1.040 20.499 7.283 -0.853 -99.200 -91.000 TRP6 143 1.020 21.908 8.390 -2.394 -99.200 -91.000 TYR 161 0.840 21.279 15.675 10.890 -99.200 -91.000 HIS 174 0.900 11.604 2.309 -0.529 -99.200 -91.000 TYR 176 0.840 10.575 -0.508 5.810 -99.200 -91.000 TYR 187 0.840 32.326 -4.117 8.550 -99.200 -91.000 PHE 197 1.000 23.032 1.707 22.462 -99.200 -91.000 PHE 205 1.000 26.937 -7.947 21.313 -99.200 -91.000 PHE 209 1.000 32.459 7.319 19.921 -99.200 -91.000 TYR 244 0.840 18.163 -8.817 8.231 -99.200 -91.000 PHE 250 1.000 18.472 -0.014 23.002 -99.200 -91.000 PHE 285 1.000 16.842 8.672 29.050 -99.200 -91.000 PHE 286 1.000 11.849 7.741 29.312 -99.200 -91.000 PHE 289 1.000 14.811 12.551 32.701 -99.200 -91.000 TRP 297 1.040 26.944 8.146 35.731 -99.200 -91.000 TRP6 297 1.020 24.875 7.087 36.132 -99.200 -91.000 TRP 299 1.040 24.774 11.783 33.155 -99.200 -91.000 TRP6 299 1.020 24.089 9.536 32.888 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iydA1 LYS 4 HA -1.97 -0.08 0.18 -0.75 4.32 1.71 1iydA1 LYS 4 HB2 -0.76 -0.03 0.05 -0.04 1.87 1.09 1iydA1 LYS 4 HB3 -0.58 -0.03 -0.01 -0.04 1.79 1.14 1iydA1 LYS 4 HG2 -1.10 0.13 0.02 -0.04 1.46 0.47 1iydA1 LYS 4 HG3 -2.91 -0.04 0.07 -0.04 1.46 -1.45 1iydA1 LYS 4 HD2 -0.57 -0.01 -0.01 -0.04 1.69 1.06 1iydA1 LYS 4 HD3 -0.46 -0.02 -0.02 -0.04 1.68 1.14 1iydA1 LYS 4 HE2 -0.69 -0.03 -0.00 -0.04 2.99 2.22 1iydA1 LYS 4 HE3 -0.26 -0.03 -0.01 -0.04 2.99 2.65 1iydA1 ALA 5 H -1.34 0.18 0.17 -0.55 8.40 6.87 1iydA1 ALA 5 HA -0.11 0.14 0.66 -0.75 4.34 4.28 1iydA1 ALA 5 HB3 0.23 0.01 0.16 -0.04 1.41 1.77 1iydA1 ASP 6 H 0.11 0.21 0.24 -0.55 8.40 8.41 1iydA1 ASP 6 HA -0.08 0.12 0.79 -0.75 4.63 4.71 1iydA1 ASP 6 HB2 0.19 0.09 0.20 -0.04 2.71 3.15 1iydA1 ASP 6 HB3 -0.31 -0.02 0.05 -0.04 2.70 2.38 1iydA1 TYR 7 H 0.35 0.21 0.13 -0.55 8.29 8.43 1iydA1 TYR 7 HA 0.19 0.14 1.05 -0.75 4.56 5.19 1iydA1 TYR 7 HB2 0.14 0.01 -0.11 -0.04 3.06 3.06 1iydA1 TYR 7 HB3 0.13 -0.01 -0.14 -0.04 2.98 2.91 1iydA1 TYR 7 HD2 0.09 -0.01 -0.34 -0.04 7.15 6.85 1iydA1 TYR 7 HE2 0.06 0.00 -0.04 -0.04 6.85 6.82 1iydA1 ILE 8 H 0.23 0.83 0.27 -0.55 8.25 9.03 1iydA1 ILE 8 HA 0.16 0.18 0.94 -0.75 4.18 4.71 1iydA1 ILE 8 HB -0.09 0.03 -0.00 -0.04 1.89 1.79 1iydA1 ILE 8 HG12 -0.27 0.02 -0.03 -0.04 1.49 1.16 1iydA1 ILE 8 HG13 -0.19 -0.10 -0.40 -0.04 1.21 0.49 1iydA1 ILE 8 HG23 -0.11 0.00 -0.30 -0.04 0.93 0.48 1iydA1 ILE 8 HD13 -1.39 0.02 -0.05 -0.04 0.88 -0.58 1iydA1 TRP 9 H 0.33 0.48 0.24 -0.55 7.97 8.47 1iydA1 TRP 9 HA 0.10 0.07 0.43 -0.75 4.62 4.46 1iydA1 TRP 9 HB2 0.06 0.07 0.05 -0.04 3.23 3.37 1iydA1 TRP 9 HB3 0.05 -0.04 0.15 -0.04 3.23 3.34 1iydA1 TRP 9 HD1 0.05 0.06 -0.19 -0.04 7.22 7.09 1iydA1 TRP 9 HE1 0.04 0.10 -0.14 -0.04 10.20 10.16 1iydA1 TRP 9 HE3 0.05 -0.02 -0.37 -0.04 7.59 7.22 1iydA1 TRP 9 HZ2 0.04 0.09 -0.07 -0.04 7.44 7.46 1iydA1 TRP 9 HZ3 0.04 0.02 -0.23 -0.04 7.13 6.92 1iydA1 TRP 9 HH2 0.04 0.03 -0.09 -0.04 7.19 7.13 1iydA1 PHE 10 H -0.35 0.59 0.20 -0.55 8.34 8.23 1iydA1 PHE 10 HA -0.17 0.22 1.02 -0.75 4.62 4.93 1iydA1 PHE 10 HB2 -0.09 0.03 -0.20 -0.04 3.15 2.85 1iydA1 PHE 10 HB3 -0.17 0.05 0.20 -0.04 3.06 3.09 1iydA1 PHE 10 HD2 -0.11 0.04 -0.10 -0.04 7.28 7.07 1iydA1 PHE 10 HE2 -0.02 0.02 -0.03 -0.04 7.38 7.31 1iydA1 PHE 10 HZ 0.10 -0.04 -0.04 -0.04 7.32 7.29 1iydA1 ASN 11 H -0.32 0.58 0.25 -0.55 8.53 8.50 1iydA1 ASN 11 HA -0.34 -0.02 0.40 -0.75 4.76 4.05 1iydA1 ASN 11 HB2 -0.26 0.17 -0.02 -0.04 2.88 2.73 1iydA1 ASN 11 HB3 -0.17 0.01 0.27 -0.04 2.79 2.86 1iydA1 ASN 11 HD21 0.19 -0.05 0.06 -0.04 7.03 7.19 1iydA1 ASN 11 HD22 -0.18 0.07 -0.01 -0.04 7.74 7.58 1iydA1 GLY 12 H -2.89 0.05 -0.20 -0.55 8.43 4.83 1iydA1 GLY 12 HA2 -0.01 -0.04 0.24 -0.51 4.01 3.69 1iydA1 GLY 12 HA3 -0.17 0.16 0.54 -0.51 4.01 4.03 1iydA1 GLU 13 H -0.66 0.35 -0.45 -0.55 8.60 7.29 1iydA1 GLU 13 HA -0.13 0.17 0.97 -0.75 4.29 4.54 1iydA1 GLU 13 HB2 -0.11 0.01 -0.02 -0.04 2.09 1.93 1iydA1 GLU 13 HB3 -0.17 0.03 -0.15 -0.04 1.99 1.66 1iydA1 GLU 13 HG2 -0.31 0.39 0.14 -0.04 2.34 2.52 1iydA1 GLU 13 HG3 -0.16 -0.06 -0.17 -0.04 2.34 1.90 1iydA1 MET 14 H -0.01 0.16 0.09 -0.55 8.47 8.16 1iydA1 MET 14 HA 0.11 0.06 0.47 -0.75 4.52 4.40 1iydA1 MET 14 HB2 -0.01 -0.01 0.15 -0.04 2.15 2.24 1iydA1 MET 14 HB3 0.02 0.04 -0.08 -0.04 2.03 1.96 1iydA1 MET 14 HG2 0.13 -0.04 -0.04 -0.04 2.63 2.64 1iydA1 MET 14 HG3 0.02 0.04 -0.04 -0.04 2.56 2.54 1iydA1 MET 14 HE3 0.23 0.04 -0.34 -0.04 2.10 1.99 1iydA1 VAL 15 H 0.14 0.68 0.37 -0.55 8.24 8.88 1iydA1 VAL 15 HA 0.12 0.12 0.86 -0.75 4.13 4.48 1iydA1 VAL 15 HB 0.13 0.05 0.06 -0.04 2.12 2.32 1iydA1 VAL 15 HG13 0.06 0.07 -0.20 -0.04 0.97 0.86 1iydA1 VAL 15 HG23 -0.03 0.04 -0.08 -0.04 0.95 0.83 1iydA1 ARG 16 H 0.11 0.11 0.15 -0.55 8.46 8.28 1iydA1 ARG 16 HA -0.25 0.25 0.69 -0.75 4.34 4.28 1iydA1 ARG 16 HB2 -0.09 -0.02 0.10 -0.04 1.90 1.85 1iydA1 ARG 16 HB3 -0.21 0.06 0.16 -0.04 1.80 1.78 1iydA1 ARG 16 HG2 0.05 -0.02 0.18 -0.04 1.67 1.83 1iydA1 ARG 16 HG3 0.02 -0.10 0.05 -0.04 1.67 1.60 1iydA1 ARG 16 HD2 0.04 0.03 0.06 -0.04 3.22 3.31 1iydA1 ARG 16 HD3 0.02 0.00 0.04 -0.04 3.22 3.24 1iydA1 TRP 17 H 0.10 0.64 0.16 -0.55 7.97 8.32 1iydA1 TRP 17 HA -0.01 0.03 0.24 -0.75 4.62 4.13 1iydA1 TRP 17 HB2 -0.07 0.09 -0.08 -0.04 3.23 3.14 1iydA1 TRP 17 HB3 -0.09 -0.08 0.15 -0.04 3.23 3.18 1iydA1 TRP 17 HD1 -0.06 -0.02 -0.37 -0.04 7.22 6.72 1iydA1 TRP 17 HE1 -0.11 -0.00 -0.06 -0.04 10.20 9.99 1iydA1 TRP 17 HE3 0.03 0.03 -0.21 -0.04 7.59 7.40 1iydA1 TRP 17 HZ2 -0.24 0.01 -0.03 -0.04 7.44 7.14 1iydA1 TRP 17 HZ3 0.15 0.12 -0.09 -0.04 7.13 7.28 1iydA1 TRP 17 HH2 -0.28 0.05 -0.09 -0.04 7.19 6.83 1iydA1 GLU 18 H 0.21 0.10 -0.11 -0.55 8.60 8.25 1iydA1 GLU 18 HA 0.20 0.09 0.34 -0.75 4.29 4.17 1iydA1 GLU 18 HB2 0.06 -0.02 -0.01 -0.04 2.09 2.08 1iydA1 GLU 18 HB3 0.06 0.01 0.04 -0.04 1.99 2.06 1iydA1 GLU 18 HG2 0.04 0.01 0.02 -0.04 2.34 2.37 1iydA1 GLU 18 HG3 0.16 0.02 0.03 -0.04 2.34 2.51 1iydA1 ASP 19 H 0.04 0.44 -0.37 -0.55 8.40 7.97 1iydA1 ASP 19 HA 0.02 0.14 0.74 -0.75 4.63 4.78 1iydA1 ASP 19 HB2 0.03 0.03 0.06 -0.04 2.71 2.80 1iydA1 ASP 19 HB3 0.02 -0.04 0.15 -0.04 2.70 2.79 1iydA1 ALA 20 H -0.04 0.55 -0.31 -0.55 8.40 8.06 1iydA1 ALA 20 HA 0.21 0.03 0.52 -0.75 4.34 4.34 1iydA1 ALA 20 HB3 -0.18 0.01 0.05 -0.04 1.41 1.24 1iydA1 LYS 21 H 0.15 0.36 0.16 -0.55 8.42 8.53 1iydA1 LYS 21 HA -0.02 0.19 0.88 -0.75 4.32 4.61 1iydA1 LYS 21 HB2 0.03 -0.02 -0.08 -0.04 1.87 1.76 1iydA1 LYS 21 HB3 -0.00 -0.04 0.03 -0.04 1.79 1.74 1iydA1 LYS 21 HG2 -0.02 0.05 -0.24 -0.04 1.46 1.22 1iydA1 LYS 21 HG3 0.01 -0.05 -0.65 -0.04 1.46 0.73 1iydA1 LYS 21 HD2 0.00 0.10 -0.02 -0.04 1.69 1.74 1iydA1 LYS 21 HD3 -0.00 -0.06 -0.06 -0.04 1.68 1.52 1iydA1 LYS 21 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 1iydA1 LYS 21 HE3 -0.02 -0.05 -0.02 -0.04 2.99 2.86 1iydA1 VAL 22 H 0.00 0.26 0.14 -0.55 8.24 8.09 1iydA1 VAL 22 HA 0.17 0.18 0.81 -0.75 4.13 4.53 1iydA1 VAL 22 HB 0.17 -0.05 0.03 -0.04 2.12 2.23 1iydA1 VAL 22 HG13 0.34 0.01 -0.19 -0.04 0.97 1.09 1iydA1 VAL 22 HG23 -0.11 0.01 -0.14 -0.04 0.95 0.67 1iydA1 HIS 23 H 0.21 0.10 0.13 -0.55 8.41 8.30 1iydA1 HIS 23 HA 0.03 0.13 0.47 -0.75 4.63 4.50 1iydA1 HIS 23 HB2 0.04 0.09 0.13 -0.04 3.26 3.48 1iydA1 HIS 23 HB3 0.05 -0.06 0.04 -0.04 3.20 3.19 1iydA1 HIS 23 HD2 0.02 0.05 0.02 -0.04 6.97 7.01 1iydA1 HIS 23 HE1 0.02 0.07 -0.02 -0.04 7.75 7.77 1iydA1 VAL 24 H -0.28 0.18 0.18 -0.55 8.24 7.78 1iydA1 VAL 24 HA 0.03 0.13 0.36 -0.75 4.13 3.90 1iydA1 VAL 24 HB -0.08 0.02 0.15 -0.04 2.12 2.17 1iydA1 VAL 24 HG13 0.05 -0.01 -0.13 -0.04 0.97 0.84 1iydA1 VAL 24 HG23 -0.02 0.02 0.08 -0.04 0.95 0.98 1iydA1 MET 25 H 0.70 -0.05 -0.64 -0.55 8.47 7.93 1iydA1 MET 25 HA 0.20 0.27 0.68 -0.75 4.52 4.91 1iydA1 MET 25 HB2 -0.12 -0.06 -0.03 -0.04 2.15 1.90 1iydA1 MET 25 HB3 -0.09 0.00 0.08 -0.04 2.03 1.99 1iydA1 MET 25 HG2 0.34 -0.08 -0.12 -0.04 2.63 2.72 1iydA1 MET 25 HG3 0.03 0.01 -0.04 -0.04 2.56 2.51 1iydA1 MET 25 HE3 -0.03 -0.01 -0.03 -0.04 2.10 2.00 1iydA1 SER 26 H 0.18 0.44 -0.43 -0.55 8.46 8.10 1iydA1 SER 26 HA 0.14 -0.06 0.02 -0.75 4.49 3.83 1iydA1 SER 26 HB2 0.11 0.06 0.01 -0.04 3.95 4.09 1iydA1 SER 26 HB3 0.23 0.00 -0.04 -0.04 3.93 4.08 1iydA1 HIS 27 H 0.21 0.66 0.11 -0.55 8.41 8.85 1iydA1 HIS 27 HA 0.10 0.09 0.29 -0.75 4.63 4.36 1iydA1 HIS 27 HB2 0.04 0.14 0.13 -0.04 3.26 3.53 1iydA1 HIS 27 HB3 0.07 -0.02 0.11 -0.04 3.20 3.31 1iydA1 HIS 27 HD2 0.03 0.14 -0.01 -0.04 6.97 7.09 1iydA1 HIS 27 HE1 -0.16 0.19 0.12 -0.04 7.75 7.85 1iydA1 ALA 28 H 0.25 0.53 -0.03 -0.55 8.40 8.61 1iydA1 ALA 28 HA 0.14 -0.22 0.29 -0.75 4.34 3.80 1iydA1 ALA 28 HB3 0.09 0.03 -0.08 -0.04 1.41 1.40 1iydA1 LEU 29 H 0.08 0.38 -0.39 -0.55 8.37 7.89 1iydA1 LEU 29 HA -0.08 0.04 0.45 -0.75 4.35 4.00 1iydA1 LEU 29 HB2 0.07 0.20 0.02 -0.04 1.64 1.89 1iydA1 LEU 29 HB3 -0.17 0.01 0.01 -0.04 1.64 1.45 1iydA1 LEU 29 HG -0.06 -0.08 -0.07 -0.04 1.64 1.38 1iydA1 LEU 29 HD13 -0.04 0.00 -0.02 -0.04 0.93 0.83 1iydA1 LEU 29 HD23 -0.12 -0.01 -0.05 -0.04 0.89 0.68 1iydA1 HIS 30 H 0.02 0.47 -0.17 -0.55 8.41 8.18 1iydA1 HIS 30 HA -0.30 0.17 0.88 -0.75 4.63 4.63 1iydA1 HIS 30 HB2 -1.07 0.10 0.02 -0.04 3.26 2.28 1iydA1 HIS 30 HB3 -0.86 -0.05 0.06 -0.04 3.20 2.31 1iydA1 HIS 30 HD2 -0.13 0.17 -0.16 -0.04 6.97 6.79 1iydA1 HIS 30 HE1 -0.06 -0.07 -0.04 -0.04 7.75 7.53 1iydA1 TYR 31 H -0.06 0.26 0.05 -0.55 8.29 7.99 1iydA1 TYR 31 HA 0.01 0.27 1.02 -0.75 4.56 5.10 1iydA1 TYR 31 HB2 -0.06 -0.05 0.01 -0.04 3.06 2.92 1iydA1 TYR 31 HB3 0.03 -0.00 0.18 -0.04 2.98 3.15 1iydA1 TYR 31 HD2 -0.78 -0.01 -0.01 -0.04 7.15 6.30 1iydA1 TYR 31 HE2 -0.24 -0.00 -0.09 -0.04 6.85 6.48 1iydA1 GLY 32 H 0.04 0.38 -0.04 -0.55 8.43 8.26 1iydA1 GLY 32 HA2 0.05 0.08 0.31 -0.51 4.01 3.94 1iydA1 GLY 32 HA3 0.08 0.03 0.41 -0.51 4.01 4.01 1iydA1 THR 33 H 0.19 0.02 -0.56 -0.55 8.28 7.38 1iydA1 THR 33 HA 0.17 0.16 0.52 -0.75 4.39 4.49 1iydA1 THR 33 HB -0.02 -0.01 0.15 -0.04 4.32 4.39 1iydA1 THR 33 HG23 0.37 0.09 -0.02 -0.04 1.22 1.62 1iydA1 SER 34 H 0.10 0.50 0.40 -0.55 8.46 8.91 1iydA1 SER 34 HA -0.03 0.22 0.85 -0.75 4.49 4.78 1iydA1 SER 34 HB2 0.14 0.12 0.04 -0.04 3.95 4.21 1iydA1 SER 34 HB3 0.11 -0.05 -0.17 -0.04 3.93 3.78 1iydA1 VAL 35 H 0.15 0.70 0.43 -0.55 8.24 8.97 1iydA1 VAL 35 HA 0.14 0.10 1.12 -0.75 4.13 4.73 1iydA1 VAL 35 HB 0.09 0.09 0.09 -0.04 2.12 2.36 1iydA1 VAL 35 HG13 0.27 -0.02 -0.35 -0.04 0.97 0.83 1iydA1 VAL 35 HG23 0.16 -0.01 0.03 -0.04 0.95 1.09 1iydA1 PHE 36 H -0.18 0.57 0.32 -0.55 8.34 8.49 1iydA1 PHE 36 HA 0.04 0.14 0.88 -0.75 4.62 4.92 1iydA1 PHE 36 HB2 0.01 0.23 0.23 -0.04 3.15 3.59 1iydA1 PHE 36 HB3 0.01 -0.10 -0.17 -0.04 3.06 2.76 1iydA1 PHE 36 HD2 -0.00 0.03 -0.26 -0.04 7.28 7.01 1iydA1 PHE 36 HE2 -0.15 -0.01 -0.23 -0.04 7.38 6.95 1iydA1 PHE 36 HZ -0.92 -0.01 -0.10 -0.04 7.32 6.25 1iydA1 GLU 37 H 0.27 0.53 0.30 -0.55 8.60 9.15 1iydA1 GLU 37 HA 0.01 0.13 0.85 -0.75 4.29 4.53 1iydA1 GLU 37 HB2 0.06 -0.02 -0.00 -0.04 2.09 2.09 1iydA1 GLU 37 HB3 0.06 -0.02 -0.02 -0.04 1.99 1.97 1iydA1 GLU 37 HG2 0.04 -0.00 -0.35 -0.04 2.34 1.98 1iydA1 GLU 37 HG3 0.09 0.05 -0.11 -0.04 2.34 2.32 1iydA1 GLY 38 H 0.09 0.19 0.21 -0.55 8.43 8.37 1iydA1 GLY 38 HA2 -0.18 0.35 1.00 -0.51 4.01 4.67 1iydA1 GLY 38 HA3 0.15 -0.10 0.39 -0.51 4.01 3.94 1iydA1 ILE 39 H -0.69 0.64 0.32 -0.55 8.25 7.97 1iydA1 ILE 39 HA -0.53 0.14 0.98 -0.75 4.18 4.01 1iydA1 ILE 39 HB -0.34 -0.02 -0.01 -0.04 1.89 1.48 1iydA1 ILE 39 HG12 -0.65 0.06 -0.18 -0.04 1.49 0.69 1iydA1 ILE 39 HG13 -0.28 -0.05 -0.52 -0.04 1.21 0.32 1iydA1 ILE 39 HG23 -0.30 0.04 -0.07 -0.04 0.93 0.56 1iydA1 ILE 39 HD13 -0.07 -0.01 -0.14 -0.04 0.88 0.61 1iydA1 ARG 40 H -0.05 0.17 0.24 -0.55 8.46 8.27 1iydA1 ARG 40 HA -0.17 0.36 1.33 -0.75 4.34 5.11 1iydA1 ARG 40 HB2 0.15 -0.10 0.17 -0.04 1.90 2.08 1iydA1 ARG 40 HB3 -0.47 0.06 0.00 -0.04 1.80 1.36 1iydA1 ARG 40 HG2 -0.00 0.11 0.06 -0.04 1.67 1.79 1iydA1 ARG 40 HG3 0.12 -0.15 -0.17 -0.04 1.67 1.42 1iydA1 ARG 40 HD2 0.15 0.00 0.10 -0.04 3.22 3.43 1iydA1 ARG 40 HD3 -0.32 -0.04 0.02 -0.04 3.22 2.85 1iydA1 CYS 41 H -0.17 0.85 0.38 -0.55 8.50 9.01 1iydA1 CYS 41 HA 0.04 0.17 0.89 -0.75 4.58 4.92 1iydA1 CYS 41 HB2 -0.08 -0.05 -0.19 -0.04 2.97 2.61 1iydA1 CYS 41 HB3 -0.08 -0.09 -0.08 -0.04 2.97 2.68 1iydA1 TYR 42 H 0.17 0.87 0.42 -0.55 8.29 9.21 1iydA1 TYR 42 HA -0.15 0.13 1.18 -0.75 4.56 4.96 1iydA1 TYR 42 HB2 -0.51 -0.01 0.06 -0.04 3.06 2.56 1iydA1 TYR 42 HB3 -0.57 0.14 0.10 -0.04 2.98 2.62 1iydA1 TYR 42 HD2 -0.32 0.03 -0.04 -0.04 7.15 6.77 1iydA1 TYR 42 HE2 0.05 -0.04 0.00 -0.04 6.85 6.83 1iydA1 ASP 43 H 0.05 0.08 0.22 -0.55 8.40 8.20 1iydA1 ASP 43 HA 0.06 0.12 0.59 -0.75 4.63 4.65 1iydA1 ASP 43 HB2 0.05 -0.06 0.14 -0.04 2.71 2.80 1iydA1 ASP 43 HB3 0.06 0.05 -0.03 -0.04 2.70 2.74 1iydA1 SER 44 H 0.08 0.23 0.12 -0.55 8.46 8.35 1iydA1 SER 44 HA 0.22 0.38 0.80 -0.75 4.49 5.14 1iydA1 SER 44 HB2 0.21 -0.03 0.26 -0.04 3.95 4.35 1iydA1 SER 44 HB3 0.28 0.01 -0.20 -0.04 3.93 3.98 1iydA1 HIS 45 H 0.39 0.37 0.13 -0.55 8.41 8.75 1iydA1 HIS 45 HA 0.05 0.09 0.49 -0.75 4.63 4.50 1iydA1 HIS 45 HB2 0.04 -0.01 0.04 -0.04 3.26 3.30 1iydA1 HIS 45 HB3 0.05 0.10 0.06 -0.04 3.20 3.36 1iydA1 HIS 45 HD2 0.03 -0.01 -0.14 -0.04 6.97 6.80 1iydA1 HIS 45 HE1 0.02 0.23 0.02 -0.04 7.75 7.97 1iydA1 LYS 46 H -0.39 0.05 -0.30 -0.55 8.42 7.23 1iydA1 LYS 46 HA -0.10 0.15 0.62 -0.75 4.32 4.23 1iydA1 LYS 46 HB2 -0.37 -0.03 -0.00 -0.04 1.87 1.42 1iydA1 LYS 46 HB3 -0.09 0.01 -0.04 -0.04 1.79 1.63 1iydA1 LYS 46 HG2 -0.07 -0.00 0.03 -0.04 1.46 1.38 1iydA1 LYS 46 HG3 -0.18 0.03 -0.08 -0.04 1.46 1.20 1iydA1 LYS 46 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 1iydA1 LYS 46 HD3 -0.23 0.00 -0.02 -0.04 1.68 1.39 1iydA1 LYS 46 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.88 1iydA1 LYS 46 HE3 -0.00 0.01 0.00 -0.04 2.99 2.95 1iydA1 GLY 47 H -0.01 0.28 -0.57 -0.55 8.43 7.60 1iydA1 GLY 47 HA2 0.03 0.06 0.30 -0.51 4.01 3.88 1iydA1 GLY 47 HA3 0.02 0.18 0.76 -0.51 4.01 4.46 1iydA1 PRO 48 HA 0.06 0.36 0.71 -0.51 4.44 5.06 1iydA1 PRO 48 HB2 0.03 -0.04 0.03 -0.04 2.28 2.26 1iydA1 PRO 48 HB3 0.03 0.05 0.22 -0.04 2.02 2.28 1iydA1 PRO 48 HG2 0.03 -0.19 0.20 -0.04 2.03 2.03 1iydA1 PRO 48 HG3 0.03 0.14 0.11 -0.04 2.03 2.27 1iydA1 PRO 48 HD2 0.03 0.11 0.28 -0.04 3.68 4.05 1iydA1 PRO 48 HD3 0.03 0.11 0.19 -0.04 3.65 3.94 1iydA1 VAL 49 H 0.11 0.80 0.43 -0.55 8.24 9.03 1iydA1 VAL 49 HA 0.10 0.25 1.03 -0.75 4.13 4.76 1iydA1 VAL 49 HB 0.21 -0.12 -0.22 -0.04 2.12 1.94 1iydA1 VAL 49 HG13 0.07 0.01 -0.52 -0.04 0.97 0.49 1iydA1 VAL 49 HG23 0.27 0.01 -0.06 -0.04 0.95 1.13 1iydA1 VAL 50 H 0.11 0.70 0.29 -0.55 8.24 8.80 1iydA1 VAL 50 HA 0.07 0.21 0.88 -0.75 4.13 4.54 1iydA1 VAL 50 HB -0.02 -0.16 0.09 -0.04 2.12 1.98 1iydA1 VAL 50 HG13 -0.39 0.02 -0.18 -0.04 0.97 0.38 1iydA1 VAL 50 HG23 -0.11 0.04 -0.13 -0.04 0.95 0.71 1iydA1 PHE 51 H 0.34 0.66 0.37 -0.55 8.34 9.15 1iydA1 PHE 51 HA 0.22 0.22 0.72 -0.75 4.62 5.02 1iydA1 PHE 51 HB2 0.36 0.05 0.12 -0.04 3.15 3.64 1iydA1 PHE 51 HB3 0.25 -0.06 0.22 -0.04 3.06 3.43 1iydA1 PHE 51 HD2 0.18 -0.01 -0.04 -0.04 7.28 7.37 1iydA1 PHE 51 HE2 0.01 -0.05 -0.05 -0.04 7.38 7.25 1iydA1 PHE 51 HZ -0.52 -0.01 -0.02 -0.04 7.32 6.73 1iydA1 ARG 52 H -0.25 0.80 0.43 -0.55 8.46 8.88 1iydA1 ARG 52 HA -0.12 0.01 0.40 -0.75 4.34 3.87 1iydA1 ARG 52 HB2 -0.34 0.09 0.01 -0.04 1.90 1.62 1iydA1 ARG 52 HB3 -0.41 -0.07 0.16 -0.04 1.80 1.44 1iydA1 ARG 52 HG2 -1.33 0.02 0.11 -0.04 1.67 0.43 1iydA1 ARG 52 HG3 -2.82 -0.00 -0.11 -0.04 1.67 -1.31 1iydA1 ARG 52 HD2 -2.04 0.02 -0.02 -0.04 3.22 1.15 1iydA1 ARG 52 HD3 -0.81 -0.02 -0.06 -0.04 3.22 2.29 1iydA1 HIS 53 H 0.17 0.22 -0.22 -0.55 8.41 8.05 1iydA1 HIS 53 HA 0.08 0.14 0.27 -0.75 4.63 4.36 1iydA1 HIS 53 HB2 0.05 0.12 -0.04 -0.04 3.26 3.36 1iydA1 HIS 53 HB3 0.04 -0.07 0.06 -0.04 3.20 3.18 1iydA1 HIS 53 HD2 0.01 -0.09 -0.07 -0.04 6.97 6.77 1iydA1 HIS 53 HE1 -0.04 0.21 -0.02 -0.04 7.75 7.86 1iydA1 ARG 54 H 0.07 0.17 -0.05 -0.55 8.46 8.09 1iydA1 ARG 54 HA -0.06 0.06 0.37 -0.75 4.34 3.95 1iydA1 ARG 54 HB2 -0.04 0.04 0.07 -0.04 1.90 1.93 1iydA1 ARG 54 HB3 0.01 0.05 0.02 -0.04 1.80 1.84 1iydA1 ARG 54 HG2 -0.02 0.01 -0.15 -0.04 1.67 1.47 1iydA1 ARG 54 HG3 -0.06 -0.05 0.00 -0.04 1.67 1.52 1iydA1 ARG 54 HD2 -0.00 0.06 -0.03 -0.04 3.22 3.21 1iydA1 ARG 54 HD3 -0.03 0.01 -0.04 -0.04 3.22 3.12 1iydA1 GLU 55 H 0.00 0.11 -0.35 -0.55 8.60 7.81 1iydA1 GLU 55 HA -0.05 0.06 0.37 -0.75 4.29 3.92 1iydA1 GLU 55 HB2 -0.20 0.17 0.09 -0.04 2.09 2.10 1iydA1 GLU 55 HB3 -0.20 0.01 0.03 -0.04 1.99 1.78 1iydA1 GLU 55 HG2 -0.10 0.04 0.02 -0.04 2.34 2.26 1iydA1 GLU 55 HG3 -0.02 0.01 0.01 -0.04 2.34 2.29 1iydA1 HIS 56 H 0.10 0.43 -0.21 -0.55 8.41 8.18 1iydA1 HIS 56 HA -0.01 0.06 0.60 -0.75 4.63 4.52 1iydA1 HIS 56 HB2 0.04 0.15 0.18 -0.04 3.26 3.60 1iydA1 HIS 56 HB3 0.01 -0.05 -0.03 -0.04 3.20 3.09 1iydA1 HIS 56 HD2 -0.01 -0.13 0.16 -0.04 6.97 6.95 1iydA1 HIS 56 HE1 0.03 -0.05 0.05 -0.04 7.75 7.75 1iydA1 MET 57 H 0.13 0.46 -0.02 -0.55 8.47 8.49 1iydA1 MET 57 HA 0.10 0.05 0.42 -0.75 4.52 4.34 1iydA1 MET 57 HB2 0.02 0.06 0.10 -0.04 2.15 2.28 1iydA1 MET 57 HB3 0.06 -0.06 0.03 -0.04 2.03 2.02 1iydA1 MET 57 HG2 0.17 0.14 -0.03 -0.04 2.63 2.87 1iydA1 MET 57 HG3 0.00 -0.03 -0.14 -0.04 2.56 2.36 1iydA1 MET 57 HE3 0.07 0.04 -0.16 -0.04 2.10 2.01 1iydA1 GLN 58 H 0.02 0.54 -0.25 -0.55 8.47 8.23 1iydA1 GLN 58 HA 0.01 -0.00 0.43 -0.75 4.36 4.04 1iydA1 GLN 58 HB2 -0.02 0.00 0.09 -0.04 2.15 2.17 1iydA1 GLN 58 HB3 -0.02 0.12 0.14 -0.04 2.02 2.22 1iydA1 GLN 58 HG2 -0.02 0.00 -0.02 -0.04 2.40 2.32 1iydA1 GLN 58 HG3 -0.01 0.01 -0.18 -0.04 2.39 2.17 1iydA1 GLN 58 HE21 -0.03 0.01 0.02 -0.04 6.97 6.93 1iydA1 GLN 58 HE22 0.01 -0.03 0.03 -0.04 7.69 7.66 1iydA1 ARG 59 H -0.00 0.41 -0.24 -0.55 8.46 8.08 1iydA1 ARG 59 HA -0.01 0.03 0.48 -0.75 4.34 4.08 1iydA1 ARG 59 HB2 -0.08 0.07 0.19 -0.04 1.90 2.04 1iydA1 ARG 59 HB3 -0.03 0.10 0.19 -0.04 1.80 2.02 1iydA1 ARG 59 HG2 -0.04 -0.04 -0.00 -0.04 1.67 1.54 1iydA1 ARG 59 HG3 -0.06 -0.00 0.14 -0.04 1.67 1.70 1iydA1 ARG 59 HD2 -0.10 0.06 0.04 -0.04 3.22 3.18 1iydA1 ARG 59 HD3 -0.12 0.02 0.07 -0.04 3.22 3.14 1iydA1 LEU 60 H 0.06 0.41 -0.26 -0.55 8.37 8.03 1iydA1 LEU 60 HA 0.03 0.07 0.33 -0.75 4.35 4.03 1iydA1 LEU 60 HB2 0.08 0.07 0.15 -0.04 1.64 1.89 1iydA1 LEU 60 HB3 0.06 0.03 -0.03 -0.04 1.64 1.66 1iydA1 LEU 60 HG 0.06 -0.02 -0.16 -0.04 1.64 1.49 1iydA1 LEU 60 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.77 1iydA1 LEU 60 HD23 0.06 0.02 -0.20 -0.04 0.89 0.73 1iydA1 HIS 61 H 0.19 0.50 -0.19 -0.55 8.41 8.36 1iydA1 HIS 61 HA 0.04 0.03 0.40 -0.75 4.63 4.35 1iydA1 HIS 61 HB2 0.01 0.12 0.20 -0.04 3.26 3.55 1iydA1 HIS 61 HB3 0.01 -0.01 -0.03 -0.04 3.20 3.12 1iydA1 HIS 61 HD2 0.01 0.01 0.01 -0.04 6.97 6.96 1iydA1 HIS 61 HE1 0.01 0.01 -0.29 -0.04 7.75 7.43 1iydA1 ASP 62 H 0.08 0.47 -0.16 -0.55 8.40 8.24 1iydA1 ASP 62 HA 0.04 0.01 0.41 -0.75 4.63 4.33 1iydA1 ASP 62 HB2 -0.00 0.09 0.19 -0.04 2.71 2.95 1iydA1 ASP 62 HB3 -0.01 -0.04 0.01 -0.04 2.70 2.62 1iydA1 SER 63 H 0.04 0.69 -0.13 -0.55 8.46 8.51 1iydA1 SER 63 HA 0.05 -0.02 0.44 -0.75 4.49 4.20 1iydA1 SER 63 HB2 0.07 0.16 0.17 -0.04 3.95 4.30 1iydA1 SER 63 HB3 0.11 -0.05 -0.04 -0.04 3.93 3.91 1iydA1 ALA 64 H 0.08 0.49 -0.18 -0.55 8.40 8.24 1iydA1 ALA 64 HA 0.24 -0.01 0.38 -0.75 4.34 4.19 1iydA1 ALA 64 HB3 0.08 0.07 0.06 -0.04 1.41 1.58 1iydA1 LYS 65 H 0.04 0.70 -0.07 -0.55 8.42 8.54 1iydA1 LYS 65 HA 0.01 0.01 0.33 -0.75 4.32 3.92 1iydA1 LYS 65 HB2 0.05 0.00 0.09 -0.04 1.87 1.97 1iydA1 LYS 65 HB3 0.01 0.08 0.15 -0.04 1.79 2.00 1iydA1 LYS 65 HG2 -0.02 0.02 -0.22 -0.04 1.46 1.20 1iydA1 LYS 65 HG3 0.00 -0.02 0.02 -0.04 1.46 1.42 1iydA1 LYS 65 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 1iydA1 LYS 65 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1iydA1 LYS 65 HE2 0.02 0.02 -0.01 -0.04 2.99 2.97 1iydA1 LYS 65 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1iydA1 ILE 66 H -0.03 0.51 -0.26 -0.55 8.25 7.92 1iydA1 ILE 66 HA -0.13 -0.00 0.40 -0.75 4.18 3.70 1iydA1 ILE 66 HB -0.11 0.15 0.14 -0.04 1.89 2.02 1iydA1 ILE 66 HG12 -0.10 -0.07 0.02 -0.04 1.49 1.31 1iydA1 ILE 66 HG13 -0.06 0.14 0.07 -0.04 1.21 1.33 1iydA1 ILE 66 HG23 -0.41 -0.03 -0.10 -0.04 0.93 0.35 1iydA1 ILE 66 HD13 -0.06 -0.05 -0.12 -0.04 0.88 0.61 1iydA1 TYR 67 H -0.09 0.36 -0.27 -0.55 8.29 7.74 1iydA1 TYR 67 HA -0.26 0.14 0.75 -0.75 4.56 4.44 1iydA1 TYR 67 HB2 -0.94 0.03 0.07 -0.04 3.06 2.18 1iydA1 TYR 67 HB3 -1.32 -0.03 0.09 -0.04 2.98 1.68 1iydA1 TYR 67 HD2 -0.13 0.11 0.01 -0.04 7.15 7.10 1iydA1 TYR 67 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.79 1iydA1 ARG 68 H -0.11 0.29 -0.49 -0.55 8.46 7.61 1iydA1 ARG 68 HA -0.01 0.00 0.24 -0.75 4.34 3.82 1iydA1 ARG 68 HB2 -0.00 0.18 -0.04 -0.04 1.90 2.00 1iydA1 ARG 68 HB3 0.02 -0.10 0.15 -0.04 1.80 1.83 1iydA1 ARG 68 HG2 -0.02 -0.03 -0.01 -0.04 1.67 1.56 1iydA1 ARG 68 HG3 -0.07 0.10 -0.31 -0.04 1.67 1.35 1iydA1 ARG 68 HD2 -0.01 0.02 -0.09 -0.04 3.22 3.09 1iydA1 ARG 68 HD3 -0.00 -0.07 -0.03 -0.04 3.22 3.07 1iydA1 PHE 69 H -0.03 0.39 -0.24 -0.55 8.34 7.90 1iydA1 PHE 69 HA 0.11 0.15 0.49 -0.75 4.62 4.61 1iydA1 PHE 69 HB2 0.05 -0.11 0.02 -0.04 3.15 3.07 1iydA1 PHE 69 HB3 0.04 -0.01 -0.15 -0.04 3.06 2.89 1iydA1 PHE 69 HD2 0.15 0.01 -0.13 -0.04 7.28 7.27 1iydA1 PHE 69 HE2 -0.03 -0.01 -0.13 -0.04 7.38 7.17 1iydA1 PHE 69 HZ -0.09 -0.05 -0.05 -0.04 7.32 7.09 1iydA1 PRO 70 HA -0.03 0.02 0.37 -0.51 4.44 4.29 1iydA1 PRO 70 HB2 -0.16 -0.03 -0.04 -0.04 2.28 2.02 1iydA1 PRO 70 HB3 -0.16 0.05 0.06 -0.04 2.02 1.93 1iydA1 PRO 70 HG2 -0.42 -0.21 0.04 -0.04 2.03 1.40 1iydA1 PRO 70 HG3 -0.79 0.30 -0.01 -0.04 2.03 1.49 1iydA1 PRO 70 HD2 -0.22 0.00 0.12 -0.04 3.68 3.54 1iydA1 PRO 70 HD3 -0.20 0.28 0.19 -0.04 3.65 3.87 1iydA1 VAL 71 H -0.01 0.23 0.13 -0.55 8.24 8.03 1iydA1 VAL 71 HA -0.05 0.09 0.83 -0.75 4.13 4.25 1iydA1 VAL 71 HB -0.12 0.01 0.10 -0.04 2.12 2.07 1iydA1 VAL 71 HG13 -0.28 -0.01 -0.09 -0.04 0.97 0.54 1iydA1 VAL 71 HG23 -0.12 0.07 -0.15 -0.04 0.95 0.71 1iydA1 SER 72 H 0.00 0.13 0.09 -0.55 8.46 8.14 1iydA1 SER 72 HA 0.03 0.19 0.65 -0.75 4.49 4.61 1iydA1 SER 72 HB2 0.03 0.00 0.02 -0.04 3.95 3.96 1iydA1 SER 72 HB3 -0.01 0.05 0.03 -0.04 3.93 3.96 1iydA1 GLN 73 H 0.08 0.02 -0.04 -0.55 8.47 7.98 1iydA1 GLN 73 HA 0.10 0.09 0.58 -0.75 4.36 4.38 1iydA1 GLN 73 HB2 0.11 0.01 -0.01 -0.04 2.15 2.21 1iydA1 GLN 73 HB3 0.09 -0.03 -0.03 -0.04 2.02 2.01 1iydA1 GLN 73 HG2 0.37 0.00 -0.08 -0.04 2.40 2.65 1iydA1 GLN 73 HG3 0.25 0.05 -0.08 -0.04 2.39 2.57 1iydA1 GLN 73 HE21 0.12 0.07 0.00 -0.04 6.97 7.12 1iydA1 GLN 73 HE22 0.27 0.02 -0.07 -0.04 7.69 7.87 1iydA1 SER 74 H 0.07 0.06 0.17 -0.55 8.46 8.21 1iydA1 SER 74 HA 0.05 0.26 0.57 -0.75 4.49 4.62 1iydA1 SER 74 HB2 -0.03 0.00 0.15 -0.04 3.95 4.04 1iydA1 SER 74 HB3 0.02 0.17 0.11 -0.04 3.93 4.19 1iydA1 ILE 75 H -0.15 0.23 0.13 -0.55 8.25 7.91 1iydA1 ILE 75 HA 0.00 0.14 0.33 -0.75 4.18 3.89 1iydA1 ILE 75 HB -0.12 -0.01 0.10 -0.04 1.89 1.83 1iydA1 ILE 75 HG12 -0.19 0.08 -0.10 -0.04 1.49 1.24 1iydA1 ILE 75 HG13 -0.44 0.02 0.06 -0.04 1.21 0.81 1iydA1 ILE 75 HG23 -0.07 0.00 -0.14 -0.04 0.93 0.68 1iydA1 ILE 75 HD13 -0.12 0.02 -0.03 -0.04 0.88 0.71 1iydA1 ASP 76 H -0.06 0.13 -0.11 -0.55 8.40 7.81 1iydA1 ASP 76 HA -0.09 0.10 0.39 -0.75 4.63 4.28 1iydA1 ASP 76 HB2 -0.03 -0.01 0.05 -0.04 2.71 2.67 1iydA1 ASP 76 HB3 -0.04 0.08 -0.02 -0.04 2.70 2.67 1iydA1 GLU 77 H -0.02 0.08 -0.40 -0.55 8.60 7.72 1iydA1 GLU 77 HA -0.02 0.12 0.46 -0.75 4.29 4.10 1iydA1 GLU 77 HB2 0.03 0.04 0.12 -0.04 2.09 2.25 1iydA1 GLU 77 HB3 0.05 0.06 -0.00 -0.04 1.99 2.05 1iydA1 GLU 77 HG2 0.03 0.08 0.02 -0.04 2.34 2.43 1iydA1 GLU 77 HG3 0.02 -0.09 0.03 -0.04 2.34 2.25 1iydA1 LEU 78 H -0.04 0.52 -0.16 -0.55 8.37 8.15 1iydA1 LEU 78 HA -0.33 0.02 0.31 -0.75 4.35 3.61 1iydA1 LEU 78 HB2 -0.02 0.11 0.08 -0.04 1.64 1.77 1iydA1 LEU 78 HB3 -0.06 -0.02 -0.07 -0.04 1.64 1.45 1iydA1 LEU 78 HG 0.03 -0.01 -0.13 -0.04 1.64 1.49 1iydA1 LEU 78 HD13 0.13 -0.00 -0.17 -0.04 0.93 0.85 1iydA1 LEU 78 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.66 1iydA1 MET 79 H -0.11 0.43 -0.34 -0.55 8.47 7.90 1iydA1 MET 79 HA 0.00 0.03 0.35 -0.75 4.52 4.16 1iydA1 MET 79 HB2 -0.19 0.08 0.11 -0.04 2.15 2.11 1iydA1 MET 79 HB3 -0.46 -0.01 -0.07 -0.04 2.03 1.44 1iydA1 MET 79 HG2 -0.73 -0.05 -0.14 -0.04 2.63 1.68 1iydA1 MET 79 HG3 -0.21 0.27 -0.01 -0.04 2.56 2.57 1iydA1 MET 79 HE3 -0.44 -0.03 -0.09 -0.04 2.10 1.49 1iydA1 GLU 80 H -0.09 0.53 -0.11 -0.55 8.60 8.38 1iydA1 GLU 80 HA -0.02 0.05 0.41 -0.75 4.29 3.98 1iydA1 GLU 80 HB2 -0.03 0.02 0.13 -0.04 2.09 2.17 1iydA1 GLU 80 HB3 -0.04 0.06 0.20 -0.04 1.99 2.16 1iydA1 GLU 80 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.29 1iydA1 GLU 80 HG3 0.00 0.00 -0.19 -0.04 2.34 2.12 1iydA1 ALA 81 H -0.21 0.71 -0.17 -0.55 8.40 8.17 1iydA1 ALA 81 HA -0.27 0.00 0.28 -0.75 4.34 3.60 1iydA1 ALA 81 HB3 -1.29 0.01 0.01 -0.04 1.41 0.10 1iydA1 CYS 82 H -0.19 0.51 -0.37 -0.55 8.50 7.90 1iydA1 CYS 82 HA -0.14 -0.01 0.32 -0.75 4.58 3.99 1iydA1 CYS 82 HB2 -0.05 -0.01 0.02 -0.04 2.97 2.89 1iydA1 CYS 82 HB3 0.15 0.16 0.15 -0.04 2.97 3.38 1iydA1 ARG 83 H 0.03 0.63 -0.07 -0.55 8.46 8.50 1iydA1 ARG 83 HA 0.00 -0.01 0.43 -0.75 4.34 4.01 1iydA1 ARG 83 HB2 0.03 0.07 0.17 -0.04 1.90 2.13 1iydA1 ARG 83 HB3 0.04 0.09 0.09 -0.04 1.80 1.97 1iydA1 ARG 83 HG2 0.09 -0.08 -0.07 -0.04 1.67 1.57 1iydA1 ARG 83 HG3 0.25 0.09 -0.02 -0.04 1.67 1.95 1iydA1 ARG 83 HD2 0.06 0.21 0.04 -0.04 3.22 3.49 1iydA1 ARG 83 HD3 0.13 -0.12 -0.16 -0.04 3.22 3.04 1iydA1 ASP 84 H -0.02 0.70 -0.20 -0.55 8.40 8.33 1iydA1 ASP 84 HA 0.03 0.01 0.42 -0.75 4.63 4.33 1iydA1 ASP 84 HB2 0.01 0.11 0.11 -0.04 2.71 2.90 1iydA1 ASP 84 HB3 0.08 -0.07 -0.02 -0.04 2.70 2.65 1iydA1 VAL 85 H 0.01 0.45 -0.28 -0.55 8.24 7.87 1iydA1 VAL 85 HA 0.12 0.05 0.52 -0.75 4.13 4.07 1iydA1 VAL 85 HB 0.17 -0.01 0.04 -0.04 2.12 2.28 1iydA1 VAL 85 HG13 0.17 0.14 0.01 -0.04 0.97 1.24 1iydA1 VAL 85 HG23 0.03 0.06 -0.18 -0.04 0.95 0.82 1iydA1 ILE 86 H 0.02 0.35 -0.33 -0.55 8.25 7.74 1iydA1 ILE 86 HA 0.03 0.04 0.37 -0.75 4.18 3.86 1iydA1 ILE 86 HB 0.00 0.16 0.11 -0.04 1.89 2.13 1iydA1 ILE 86 HG12 -0.04 -0.07 -0.18 -0.04 1.49 1.16 1iydA1 ILE 86 HG13 -0.04 0.20 -0.04 -0.04 1.21 1.28 1iydA1 ILE 86 HG23 0.00 -0.02 -0.27 -0.04 0.93 0.61 1iydA1 ILE 86 HD13 -0.08 -0.04 -0.22 -0.04 0.88 0.50 1iydA1 ARG 87 H 0.03 0.41 -0.14 -0.55 8.46 8.22 1iydA1 ARG 87 HA 0.03 0.14 0.58 -0.75 4.34 4.33 1iydA1 ARG 87 HB2 0.03 0.04 0.13 -0.04 1.90 2.06 1iydA1 ARG 87 HB3 0.02 -0.02 -0.02 -0.04 1.80 1.74 1iydA1 ARG 87 HG2 0.02 0.05 -0.06 -0.04 1.67 1.65 1iydA1 ARG 87 HG3 0.02 0.09 -0.02 -0.04 1.67 1.73 1iydA1 ARG 87 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.13 1iydA1 ARG 87 HD3 0.02 -0.15 -0.14 -0.04 3.22 2.92 1iydA1 LYS 88 H 0.04 0.57 -0.03 -0.55 8.42 8.44 1iydA1 LYS 88 HA -0.01 0.01 0.33 -0.75 4.32 3.90 1iydA1 LYS 88 HB2 -0.01 0.01 0.15 -0.04 1.87 1.98 1iydA1 LYS 88 HB3 0.05 0.05 0.12 -0.04 1.79 1.96 1iydA1 LYS 88 HG2 -0.16 -0.07 -0.06 -0.04 1.46 1.13 1iydA1 LYS 88 HG3 -0.19 -0.01 -0.09 -0.04 1.46 1.13 1iydA1 LYS 88 HD2 -0.18 0.02 0.11 -0.04 1.69 1.60 1iydA1 LYS 88 HD3 -0.16 -0.02 0.03 -0.04 1.68 1.49 1iydA1 LYS 88 HE2 -0.84 -0.02 -0.05 -0.04 2.99 2.03 1iydA1 LYS 88 HE3 -1.26 -0.00 -0.01 -0.04 2.99 1.68 1iydA1 ASN 89 H 0.08 0.10 -1.19 -0.55 8.53 6.98 1iydA1 ASN 89 HA 0.19 0.09 0.88 -0.75 4.76 5.16 1iydA1 ASN 89 HB2 0.13 0.32 0.08 -0.04 2.88 3.36 1iydA1 ASN 89 HB3 0.14 -0.04 0.12 -0.04 2.79 2.97 1iydA1 ASN 89 HD21 0.34 0.09 0.09 -0.04 7.03 7.51 1iydA1 ASN 89 HD22 0.21 0.36 0.05 -0.04 7.74 8.31 1iydA1 ASN 90 H 0.06 0.74 -0.09 -0.55 8.53 8.69 1iydA1 ASN 90 HA 0.04 0.04 0.39 -0.75 4.76 4.47 1iydA1 ASN 90 HB2 0.05 0.12 -0.07 -0.04 2.88 2.95 1iydA1 ASN 90 HB3 0.04 -0.08 0.22 -0.04 2.79 2.93 1iydA1 ASN 90 HD21 0.03 -0.05 -0.01 -0.04 7.03 6.96 1iydA1 ASN 90 HD22 0.03 -0.03 0.03 -0.04 7.74 7.72 1iydA1 LEU 91 H 0.04 0.61 0.05 -0.55 8.37 8.53 1iydA1 LEU 91 HA 0.03 0.12 0.85 -0.75 4.35 4.59 1iydA1 LEU 91 HB2 0.03 0.00 -0.03 -0.04 1.64 1.60 1iydA1 LEU 91 HB3 0.02 0.02 -0.08 -0.04 1.64 1.56 1iydA1 LEU 91 HG 0.07 0.08 -0.25 -0.04 1.64 1.50 1iydA1 LEU 91 HD13 0.07 -0.01 -0.19 -0.04 0.93 0.77 1iydA1 LEU 91 HD23 0.05 0.03 0.02 -0.04 0.89 0.95 1iydA1 THR 92 H 0.02 0.04 0.21 -0.55 8.28 7.99 1iydA1 THR 92 HA 0.02 0.21 0.84 -0.75 4.39 4.70 1iydA1 THR 92 HB 0.02 -0.04 0.06 -0.04 4.32 4.32 1iydA1 THR 92 HG23 0.02 0.03 -0.14 -0.04 1.22 1.09 1iydA1 SER 93 H -0.00 0.08 0.18 -0.55 8.46 8.17 1iydA1 SER 93 HA -0.06 0.26 0.57 -0.75 4.49 4.51 1iydA1 SER 93 HB2 -0.09 0.02 0.17 -0.04 3.95 4.01 1iydA1 SER 93 HB3 -0.02 -0.06 -0.07 -0.04 3.93 3.74 1iydA1 ALA 94 H -0.14 0.71 0.37 -0.55 8.40 8.79 1iydA1 ALA 94 HA -0.01 0.01 0.35 -0.75 4.34 3.95 1iydA1 ALA 94 HB3 -0.04 0.06 -0.17 -0.04 1.41 1.21 1iydA1 TYR 95 H -0.08 0.67 0.30 -0.55 8.29 8.63 1iydA1 TYR 95 HA -0.11 0.15 0.99 -0.75 4.56 4.84 1iydA1 TYR 95 HB2 0.17 -0.02 0.07 -0.04 3.06 3.25 1iydA1 TYR 95 HB3 -0.34 0.15 0.13 -0.04 2.98 2.88 1iydA1 TYR 95 HD2 -0.22 0.02 -0.20 -0.04 7.15 6.71 1iydA1 TYR 95 HE2 0.12 -0.09 -0.10 -0.04 6.85 6.74 1iydA1 ILE 96 H -0.65 0.94 0.45 -0.55 8.25 8.44 1iydA1 ILE 96 HA -0.28 0.31 1.11 -0.75 4.18 4.56 1iydA1 ILE 96 HB -0.30 -0.10 0.01 -0.04 1.89 1.46 1iydA1 ILE 96 HG12 -0.17 -0.01 -0.23 -0.04 1.49 1.04 1iydA1 ILE 96 HG13 -0.17 0.05 -0.31 -0.04 1.21 0.74 1iydA1 ILE 96 HG23 -0.14 -0.01 -0.29 -0.04 0.93 0.45 1iydA1 ILE 96 HD13 -0.21 -0.03 -0.41 -0.04 0.88 0.20 1iydA1 ARG 97 H -0.09 0.81 0.25 -0.55 8.46 8.88 1iydA1 ARG 97 HA -0.04 0.36 1.13 -0.75 4.34 5.04 1iydA1 ARG 97 HB2 0.25 -0.01 -0.03 -0.04 1.90 2.07 1iydA1 ARG 97 HB3 0.14 0.00 0.18 -0.04 1.80 2.08 1iydA1 ARG 97 HG2 0.01 -0.04 -0.04 -0.04 1.67 1.57 1iydA1 ARG 97 HG3 0.01 -0.08 -0.16 -0.04 1.67 1.40 1iydA1 ARG 97 HD2 -0.07 -0.10 -0.04 -0.04 3.22 2.96 1iydA1 ARG 97 HD3 0.15 0.26 0.14 -0.04 3.22 3.73 1iydA1 PRO 98 HA 0.05 0.24 0.87 -0.51 4.44 5.09 1iydA1 PRO 98 HB2 0.06 -0.05 -0.00 -0.04 2.28 2.25 1iydA1 PRO 98 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 1iydA1 PRO 98 HG2 -0.02 -0.02 -0.10 -0.04 2.03 1.85 1iydA1 PRO 98 HG3 -0.05 0.02 -0.13 -0.04 2.03 1.83 1iydA1 PRO 98 HD2 0.02 0.02 0.09 -0.04 3.68 3.77 1iydA1 PRO 98 HD3 -0.11 0.19 -0.44 -0.04 3.65 3.24 1iydA1 LEU 99 H 0.11 0.62 0.38 -0.55 8.37 8.94 1iydA1 LEU 99 HA 0.17 0.18 0.87 -0.75 4.35 4.82 1iydA1 LEU 99 HB2 0.03 0.07 -0.30 -0.04 1.64 1.39 1iydA1 LEU 99 HB3 0.10 -0.11 0.04 -0.04 1.64 1.63 1iydA1 LEU 99 HG -0.03 0.02 -0.10 -0.04 1.64 1.48 1iydA1 LEU 99 HD13 -0.20 -0.01 -0.17 -0.04 0.93 0.51 1iydA1 LEU 99 HD23 0.17 0.01 -0.23 -0.04 0.89 0.79 1iydA1 ILE 100 H 0.15 0.75 0.36 -0.55 8.25 8.97 1iydA1 ILE 100 HA 0.05 0.26 1.11 -0.75 4.18 4.85 1iydA1 ILE 100 HB 0.08 -0.00 0.21 -0.04 1.89 2.14 1iydA1 ILE 100 HG12 0.05 0.00 -0.05 -0.04 1.49 1.45 1iydA1 ILE 100 HG13 0.07 -0.06 -0.19 -0.04 1.21 0.99 1iydA1 ILE 100 HG23 -0.02 0.00 -0.13 -0.04 0.93 0.74 1iydA1 ILE 100 HD13 -0.04 0.00 -0.11 -0.04 0.88 0.69 1iydA1 PHE 101 H -0.26 0.71 0.33 -0.55 8.34 8.58 1iydA1 PHE 101 HA -0.18 0.23 1.06 -0.75 4.62 4.99 1iydA1 PHE 101 HB2 -0.05 0.03 0.02 -0.04 3.15 3.11 1iydA1 PHE 101 HB3 -0.05 -0.02 -0.22 -0.04 3.06 2.73 1iydA1 PHE 101 HD2 -0.03 0.09 -0.39 -0.04 7.28 6.90 1iydA1 PHE 101 HE2 -0.11 -0.04 -0.19 -0.04 7.38 7.01 1iydA1 PHE 101 HZ -0.09 0.04 -0.14 -0.04 7.32 7.09 1iydA1 VAL 102 H -0.08 0.56 0.33 -0.55 8.24 8.49 1iydA1 VAL 102 HA -0.08 0.10 0.71 -0.75 4.13 4.10 1iydA1 VAL 102 HB -0.02 -0.10 0.24 -0.04 2.12 2.19 1iydA1 VAL 102 HG13 -0.35 0.05 0.01 -0.04 0.97 0.64 1iydA1 VAL 102 HG23 -0.43 0.06 0.05 -0.04 0.95 0.59 1iydA1 GLY 103 H -0.04 0.25 0.19 -0.55 8.43 8.29 1iydA1 GLY 103 HA2 0.32 0.10 0.66 -0.51 4.01 4.58 1iydA1 GLY 103 HA3 0.07 0.04 0.40 -0.51 4.01 4.01 1iydA1 ASP 104 H 0.11 0.16 0.13 -0.55 8.40 8.25 1iydA1 ASP 104 HA 0.04 0.15 0.47 -0.75 4.63 4.54 1iydA1 ASP 104 HB2 0.08 -0.09 0.12 -0.04 2.71 2.78 1iydA1 ASP 104 HB3 0.02 0.05 0.24 -0.04 2.70 2.98 1iydA1 VAL 105 H 0.05 0.31 0.34 -0.55 8.24 8.38 1iydA1 VAL 105 HA 0.00 0.20 0.98 -0.75 4.13 4.55 1iydA1 VAL 105 HB -0.03 0.02 0.20 -0.04 2.12 2.26 1iydA1 VAL 105 HG13 0.05 -0.03 -0.26 -0.04 0.97 0.68 1iydA1 VAL 105 HG23 -0.11 0.06 -0.04 -0.04 0.95 0.81 1iydA1 GLY 106 H -0.00 0.02 0.10 -0.55 8.43 8.00 1iydA1 GLY 106 HA2 -0.02 -0.04 0.37 -0.51 4.01 3.81 1iydA1 GLY 106 HA3 -0.00 0.24 0.93 -0.51 4.01 4.67 1iydA1 MET 107 H -0.01 0.07 0.13 -0.55 8.47 8.12 1iydA1 MET 107 HA 0.03 0.24 0.55 -0.75 4.52 4.59 1iydA1 MET 107 HB2 -0.00 -0.04 0.10 -0.04 2.15 2.17 1iydA1 MET 107 HB3 0.03 0.02 0.04 -0.04 2.03 2.08 1iydA1 MET 107 HG2 -0.08 -0.07 -0.00 -0.04 2.63 2.43 1iydA1 MET 107 HG3 -0.06 0.00 0.01 -0.04 2.56 2.48 1iydA1 MET 107 HE3 -0.25 -0.02 -0.19 -0.04 2.10 1.60 1iydA1 GLY 108 H 0.02 0.03 -0.15 -0.55 8.43 7.79 1iydA1 GLY 108 HA2 -0.02 0.02 0.47 -0.51 4.01 3.97 1iydA1 GLY 108 HA3 -0.02 0.03 0.28 -0.51 4.01 3.78 1iydA1 VAL 109 H -0.23 0.07 0.15 -0.55 8.24 7.67 1iydA1 VAL 109 HA -1.08 0.10 0.31 -0.75 4.13 2.70 1iydA1 VAL 109 HB -0.55 0.01 0.12 -0.04 2.12 1.67 1iydA1 VAL 109 HG13 -0.11 -0.01 -0.00 -0.04 0.97 0.81 1iydA1 VAL 109 HG23 -0.20 0.01 -0.01 -0.04 0.95 0.71 1iydA1 ASN 110 H -0.08 -0.04 -0.30 -0.55 8.53 7.56 1iydA1 ASN 110 HA -0.05 0.17 0.66 -0.75 4.76 4.78 1iydA1 ASN 110 HB2 -0.04 -0.10 0.08 -0.04 2.88 2.79 1iydA1 ASN 110 HB3 -0.03 0.08 -0.02 -0.04 2.79 2.78 1iydA1 ASN 110 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.94 1iydA1 ASN 110 HD22 -0.00 0.08 0.01 -0.04 7.74 7.78 1iydA1 PRO 111 HA -0.31 0.13 0.34 -0.51 4.44 4.08 1iydA1 PRO 111 HB2 -1.32 -0.01 -0.04 -0.04 2.28 0.87 1iydA1 PRO 111 HB3 -1.22 -0.03 0.05 -0.04 2.02 0.79 1iydA1 PRO 111 HG2 -0.59 -0.02 0.05 -0.04 2.03 1.43 1iydA1 PRO 111 HG3 -1.05 0.05 0.03 -0.04 2.03 1.02 1iydA1 PRO 111 HD2 -0.16 0.04 0.17 -0.04 3.68 3.69 1iydA1 PRO 111 HD3 -0.14 0.43 0.39 -0.04 3.65 4.28 1iydA1 PRO 112 HA -0.02 -0.02 0.49 -0.51 4.44 4.39 1iydA1 PRO 112 HB2 0.01 0.06 0.05 -0.04 2.28 2.36 1iydA1 PRO 112 HB3 -0.02 -0.02 0.16 -0.04 2.02 2.10 1iydA1 PRO 112 HG2 0.01 -0.07 0.12 -0.04 2.03 2.05 1iydA1 PRO 112 HG3 -0.02 0.21 0.21 -0.04 2.03 2.38 1iydA1 PRO 112 HD2 -0.26 -0.00 0.20 -0.04 3.68 3.58 1iydA1 PRO 112 HD3 -0.09 0.17 0.18 -0.04 3.65 3.87 1iydA1 ALA 113 H 0.03 0.05 0.18 -0.55 8.40 8.12 1iydA1 ALA 113 HA 0.12 0.05 0.40 -0.75 4.34 4.16 1iydA1 ALA 113 HB3 0.04 -0.00 0.11 -0.04 1.41 1.52 1iydA1 GLY 114 H 0.09 0.12 0.19 -0.55 8.43 8.29 1iydA1 GLY 114 HA2 0.01 -0.02 0.36 -0.51 4.01 3.85 1iydA1 GLY 114 HA3 0.03 0.06 0.51 -0.51 4.01 4.10 1iydA1 TYR 115 H 0.35 0.29 -0.20 -0.55 8.29 8.19 1iydA1 TYR 115 HA -0.03 0.02 0.36 -0.75 4.56 4.16 1iydA1 TYR 115 HB2 -0.05 -0.09 0.13 -0.04 3.06 3.01 1iydA1 TYR 115 HB3 -0.03 0.24 0.08 -0.04 2.98 3.22 1iydA1 TYR 115 HD2 -0.05 0.07 -0.11 -0.04 7.15 7.01 1iydA1 TYR 115 HE2 -0.05 -0.03 -0.08 -0.04 6.85 6.65 1iydA1 SER 116 H 0.05 0.15 0.22 -0.55 8.46 8.33 1iydA1 SER 116 HA -0.25 0.17 0.82 -0.75 4.49 4.48 1iydA1 SER 116 HB2 -0.05 -0.05 0.07 -0.04 3.95 3.89 1iydA1 SER 116 HB3 -0.08 0.06 0.05 -0.04 3.93 3.92 1iydA1 THR 117 H -0.15 0.19 0.16 -0.55 8.28 7.93 1iydA1 THR 117 HA -0.13 0.09 0.94 -0.75 4.39 4.53 1iydA1 THR 117 HB -0.19 0.03 -0.02 -0.04 4.32 4.09 1iydA1 THR 117 HG23 -0.10 -0.01 -0.16 -0.04 1.22 0.91 1iydA1 ASP 118 H -0.57 0.81 0.44 -0.55 8.40 8.53 1iydA1 ASP 118 HA -0.18 0.12 0.83 -0.75 4.63 4.65 1iydA1 ASP 118 HB2 -1.97 0.02 0.10 -0.04 2.71 0.82 1iydA1 ASP 118 HB3 -0.47 0.02 0.01 -0.04 2.70 2.22 1iydA1 VAL 119 H 0.02 0.17 0.24 -0.55 8.24 8.12 1iydA1 VAL 119 HA 0.08 0.43 1.23 -0.75 4.13 5.13 1iydA1 VAL 119 HB 0.37 -0.13 0.10 -0.04 2.12 2.42 1iydA1 VAL 119 HG13 0.31 0.01 -0.12 -0.04 0.97 1.13 1iydA1 VAL 119 HG23 0.06 0.00 -0.19 -0.04 0.95 0.78 1iydA1 ILE 120 H 0.18 0.74 0.44 -0.55 8.25 9.06 1iydA1 ILE 120 HA 0.16 0.32 1.04 -0.75 4.18 4.96 1iydA1 ILE 120 HB -0.01 -0.04 -0.02 -0.04 1.89 1.78 1iydA1 ILE 120 HG12 -0.42 0.03 -0.09 -0.04 1.49 0.97 1iydA1 ILE 120 HG13 -0.28 0.17 0.08 -0.04 1.21 1.14 1iydA1 ILE 120 HG23 -0.08 -0.02 -0.21 -0.04 0.93 0.58 1iydA1 ILE 120 HD13 -1.35 -0.00 -0.19 -0.04 0.88 -0.70 1iydA1 ILE 121 H 0.25 0.54 0.20 -0.55 8.25 8.69 1iydA1 ILE 121 HA 0.06 0.24 0.74 -0.75 4.18 4.47 1iydA1 ILE 121 HB 0.15 -0.06 0.06 -0.04 1.89 1.99 1iydA1 ILE 121 HG12 -0.01 0.01 0.01 -0.04 1.49 1.47 1iydA1 ILE 121 HG13 0.17 -0.08 -0.63 -0.04 1.21 0.63 1iydA1 ILE 121 HG23 -0.05 -0.01 -0.27 -0.04 0.93 0.56 1iydA1 ILE 121 HD13 -0.54 -0.02 -0.14 -0.04 0.88 0.13 1iydA1 ALA 122 H 0.03 0.51 0.17 -0.55 8.40 8.57 1iydA1 ALA 122 HA 0.12 0.17 1.07 -0.75 4.34 4.96 1iydA1 ALA 122 HB3 0.04 0.03 0.02 -0.04 1.41 1.45 1iydA1 ALA 123 H 0.23 0.29 0.21 -0.55 8.40 8.59 1iydA1 ALA 123 HA -0.19 0.37 1.05 -0.75 4.34 4.82 1iydA1 ALA 123 HB3 0.01 -0.01 -0.12 -0.04 1.41 1.24 1iydA1 PHE 124 H -0.37 0.50 0.31 -0.55 8.34 8.23 1iydA1 PHE 124 HA 0.05 0.10 0.51 -0.75 4.62 4.52 1iydA1 PHE 124 HB2 -0.06 0.25 0.03 -0.04 3.15 3.33 1iydA1 PHE 124 HB3 0.09 0.04 -0.22 -0.04 3.06 2.93 1iydA1 PHE 124 HD2 0.11 0.19 -0.46 -0.04 7.28 7.08 1iydA1 PHE 124 HE2 -0.63 -0.06 -0.13 -0.04 7.38 6.52 1iydA1 PHE 124 HZ -0.61 -0.07 -0.11 -0.04 7.32 6.49 1iydA1 PRO 125 HA 0.12 -0.05 0.56 -0.51 4.44 4.57 1iydA1 PRO 125 HB2 0.12 0.03 0.07 -0.04 2.28 2.46 1iydA1 PRO 125 HB3 0.09 -0.02 0.10 -0.04 2.02 2.14 1iydA1 PRO 125 HG2 0.05 0.04 0.14 -0.04 2.03 2.22 1iydA1 PRO 125 HG3 0.06 0.08 0.16 -0.04 2.03 2.29 1iydA1 PRO 125 HD2 0.11 0.26 0.29 -0.04 3.68 4.29 1iydA1 PRO 125 HD3 0.11 0.11 0.24 -0.04 3.65 4.07 1iydA1 TRP 126 H 0.25 0.18 0.14 -0.55 7.97 7.99 1iydA1 TRP 126 HA 0.12 0.10 0.64 -0.75 4.62 4.72 1iydA1 TRP 126 HB2 0.18 0.09 -0.21 -0.04 3.23 3.25 1iydA1 TRP 126 HB3 0.01 -0.05 0.07 -0.04 3.23 3.21 1iydA1 TRP 126 HD1 0.06 -0.07 0.11 -0.04 7.22 7.27 1iydA1 TRP 126 HE1 -0.00 -0.02 -0.03 -0.04 10.20 10.11 1iydA1 TRP 126 HE3 -1.71 -0.05 -0.04 -0.04 7.59 5.75 1iydA1 TRP 126 HZ2 0.06 0.00 -0.04 -0.04 7.44 7.43 1iydA1 TRP 126 HZ3 -0.99 -0.07 -0.03 -0.04 7.13 5.99 1iydA1 TRP 126 HH2 0.03 -0.03 -0.04 -0.04 7.19 7.12 1iydA1 GLY 127 H 0.22 0.12 0.04 -0.55 8.43 8.26 1iydA1 GLY 127 HA2 0.02 0.05 0.39 -0.51 4.01 3.96 1iydA1 GLY 127 HA3 -0.01 0.02 0.29 -0.51 4.01 3.80 1iydA1 ALA 128 H -0.04 0.06 0.08 -0.55 8.40 7.95 1iydA1 ALA 128 HA -0.05 0.14 0.40 -0.75 4.34 4.08 1iydA1 ALA 128 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1iydA1 TYR 129 H -0.05 0.34 0.07 -0.55 8.29 8.10 1iydA1 TYR 129 HA -0.52 0.14 0.23 -0.75 4.56 3.65 1iydA1 TYR 129 HB2 -0.32 -0.03 -0.41 -0.04 3.06 2.25 1iydA1 TYR 129 HB3 -0.14 -0.09 -0.14 -0.04 2.98 2.56 1iydA1 TYR 129 HD2 -0.53 0.02 -0.12 -0.04 7.15 6.48 1iydA1 TYR 129 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.75 1iydA1 LEU 130 H -0.00 0.04 -0.26 -0.55 8.37 7.60 1iydA1 LEU 130 HA -0.17 0.31 0.83 -0.75 4.35 4.56 1iydA1 LEU 130 HB2 0.03 -0.03 -0.03 -0.04 1.64 1.56 1iydA1 LEU 130 HB3 0.01 0.02 0.09 -0.04 1.64 1.72 1iydA1 LEU 130 HG 0.18 -0.13 -0.20 -0.04 1.64 1.46 1iydA1 LEU 130 HD13 0.10 -0.01 -0.14 -0.04 0.93 0.84 1iydA1 LEU 130 HD23 0.00 0.06 -0.16 -0.04 0.89 0.76 1iydA1 GLY 131 H -0.10 0.48 -0.42 -0.55 8.43 7.84 1iydA1 GLY 131 HA2 -0.06 0.08 0.31 -0.51 4.01 3.84 1iydA1 GLY 131 HA3 -0.03 0.22 0.94 -0.51 4.01 4.62 1iydA1 ALA 132 H -0.02 0.24 0.16 -0.55 8.40 8.22 1iydA1 ALA 132 HA -0.02 0.08 0.53 -0.75 4.34 4.18 1iydA1 ALA 132 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 1iydA1 GLU 133 H -0.01 0.07 -0.24 -0.55 8.60 7.87 1iydA1 GLU 133 HA -0.00 0.22 0.82 -0.75 4.29 4.58 1iydA1 GLU 133 HB2 -0.00 0.05 -0.00 -0.04 2.09 2.10 1iydA1 GLU 133 HB3 0.00 0.04 0.10 -0.04 1.99 2.09 1iydA1 GLU 133 HG2 -0.01 -0.10 -0.10 -0.04 2.34 2.10 1iydA1 GLU 133 HG3 -0.00 0.07 -0.01 -0.04 2.34 2.35 1iydA1 ALA 134 H -0.00 0.12 -0.47 -0.55 8.40 7.50 1iydA1 ALA 134 HA 0.02 0.17 0.21 -0.75 4.34 3.99 1iydA1 ALA 134 HB3 0.02 0.07 -0.20 -0.04 1.41 1.25 1iydA1 LEU 135 H 0.03 0.14 -0.11 -0.55 8.37 7.88 1iydA1 LEU 135 HA 0.06 0.14 0.40 -0.75 4.35 4.20 1iydA1 LEU 135 HB2 0.02 -0.01 0.01 -0.04 1.64 1.62 1iydA1 LEU 135 HB3 0.10 0.05 0.07 -0.04 1.64 1.81 1iydA1 LEU 135 HG 0.05 -0.07 0.04 -0.04 1.64 1.61 1iydA1 LEU 135 HD13 0.13 0.00 -0.00 -0.04 0.93 1.02 1iydA1 LEU 135 HD23 0.11 0.01 -0.08 -0.04 0.89 0.88 1iydA1 GLU 136 H 0.01 0.04 -0.48 -0.55 8.60 7.63 1iydA1 GLU 136 HA 0.02 0.17 0.86 -0.75 4.29 4.58 1iydA1 GLU 136 HB2 0.00 0.05 -0.00 -0.04 2.09 2.10 1iydA1 GLU 136 HB3 0.00 -0.01 0.05 -0.04 1.99 2.00 1iydA1 GLU 136 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.28 1iydA1 GLU 136 HG3 -0.01 -0.08 -0.14 -0.04 2.34 2.07 1iydA1 GLN 137 H 0.02 0.59 0.17 -0.55 8.47 8.70 1iydA1 GLN 137 HA 0.02 0.10 0.87 -0.75 4.36 4.59 1iydA1 GLN 137 HB2 0.01 0.13 0.12 -0.04 2.15 2.38 1iydA1 GLN 137 HB3 0.02 0.02 0.04 -0.04 2.02 2.06 1iydA1 GLN 137 HG2 0.01 -0.00 0.02 -0.04 2.40 2.39 1iydA1 GLN 137 HG3 0.01 -0.08 0.03 -0.04 2.39 2.31 1iydA1 GLN 137 HE21 0.00 -0.02 0.00 -0.04 6.97 6.92 1iydA1 GLN 137 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 1iydA1 GLY 138 H 0.03 0.48 0.11 -0.55 8.43 8.50 1iydA1 GLY 138 HA2 0.06 0.19 0.32 -0.51 4.01 4.06 1iydA1 GLY 138 HA3 0.05 0.03 0.40 -0.51 4.01 3.98 1iydA1 ILE 139 H 0.07 0.40 0.36 -0.55 8.25 8.53 1iydA1 ILE 139 HA 0.05 0.28 0.98 -0.75 4.18 4.73 1iydA1 ILE 139 HB 0.06 -0.07 0.11 -0.04 1.89 1.96 1iydA1 ILE 139 HG12 0.07 -0.03 -0.13 -0.04 1.49 1.35 1iydA1 ILE 139 HG13 0.08 0.15 0.04 -0.04 1.21 1.44 1iydA1 ILE 139 HG23 0.04 0.02 -0.22 -0.04 0.93 0.73 1iydA1 ILE 139 HD13 0.09 -0.03 -0.45 -0.04 0.88 0.44 1iydA1 ASP 140 H 0.08 0.18 0.20 -0.55 8.40 8.31 1iydA1 ASP 140 HA 0.12 0.17 0.90 -0.75 4.63 5.07 1iydA1 ASP 140 HB2 0.09 -0.02 0.19 -0.04 2.71 2.93 1iydA1 ASP 140 HB3 0.15 0.02 -0.01 -0.04 2.70 2.82 1iydA1 ALA 141 H 0.15 0.85 0.34 -0.55 8.40 9.19 1iydA1 ALA 141 HA 0.11 0.22 1.02 -0.75 4.34 4.94 1iydA1 ALA 141 HB3 0.05 -0.01 -0.02 -0.04 1.41 1.39 1iydA1 MET 142 H -0.10 0.46 0.34 -0.55 8.47 8.62 1iydA1 MET 142 HA -0.33 0.01 0.87 -0.75 4.52 4.32 1iydA1 MET 142 HB2 -2.03 0.07 -0.14 -0.04 2.15 0.01 1iydA1 MET 142 HB3 -0.42 -0.04 0.05 -0.04 2.03 1.59 1iydA1 MET 142 HG2 -0.21 0.16 -0.26 -0.04 2.63 2.28 1iydA1 MET 142 HG3 -0.54 -0.00 0.03 -0.04 2.56 2.01 1iydA1 MET 142 HE3 -0.04 -0.04 -0.35 -0.04 2.10 1.64 1iydA1 VAL 143 H -0.07 0.16 0.13 -0.55 8.24 7.91 1iydA1 VAL 143 HA -0.03 0.16 0.74 -0.75 4.13 4.25 1iydA1 VAL 143 HB 0.01 -0.01 0.15 -0.04 2.12 2.22 1iydA1 VAL 143 HG13 -0.02 0.05 -0.08 -0.04 0.97 0.89 1iydA1 VAL 143 HG23 -0.03 -0.02 -0.03 -0.04 0.95 0.84 1iydA1 SER 144 H 0.00 0.51 0.31 -0.55 8.46 8.74 1iydA1 SER 144 HA 0.03 0.07 0.40 -0.75 4.49 4.23 1iydA1 SER 144 HB2 0.06 -0.00 0.09 -0.04 3.95 4.06 1iydA1 SER 144 HB3 0.08 0.11 0.08 -0.04 3.93 4.16 1iydA1 SER 145 H 0.07 0.14 0.15 -0.55 8.46 8.27 1iydA1 SER 145 HA -0.08 0.17 0.63 -0.75 4.49 4.46 1iydA1 SER 145 HB2 -0.20 0.01 0.13 -0.04 3.95 3.85 1iydA1 SER 145 HB3 -0.05 0.03 0.07 -0.04 3.93 3.94 1iydA1 TRP 146 H 0.20 -0.01 -0.18 -0.55 7.97 7.43 1iydA1 TRP 146 HA -0.01 0.18 0.84 -0.75 4.62 4.88 1iydA1 TRP 146 HB2 -0.02 -0.09 -0.03 -0.04 3.23 3.05 1iydA1 TRP 146 HB3 -0.01 0.10 -0.06 -0.04 3.23 3.21 1iydA1 TRP 146 HD1 -0.02 -0.04 -0.11 -0.04 7.22 7.01 1iydA1 TRP 146 HE1 -0.01 0.02 -0.04 -0.04 10.20 10.12 1iydA1 TRP 146 HE3 -0.00 0.03 0.04 -0.04 7.59 7.61 1iydA1 TRP 146 HZ2 0.00 0.00 -0.02 -0.04 7.44 7.38 1iydA1 TRP 146 HZ3 0.00 -0.00 0.00 -0.04 7.13 7.10 1iydA1 TRP 146 HH2 0.00 -0.00 -0.01 -0.04 7.19 7.14 1iydA1 ASN 147 H 0.17 0.13 0.08 -0.55 8.53 8.36 1iydA1 ASN 147 HA 0.07 0.18 0.80 -0.75 4.76 5.06 1iydA1 ASN 147 HB2 0.06 -0.04 -0.03 -0.04 2.88 2.82 1iydA1 ASN 147 HB3 0.03 0.02 -0.15 -0.04 2.79 2.65 1iydA1 ASN 147 HD21 -0.03 -0.02 -0.17 -0.04 7.03 6.77 1iydA1 ASN 147 HD22 0.00 0.11 -0.19 -0.04 7.74 7.62 1iydA1 ARG 148 H 0.04 0.50 0.21 -0.55 8.46 8.66 1iydA1 ARG 148 HA 0.04 0.03 0.47 -0.75 4.34 4.12 1iydA1 ARG 148 HB2 0.03 -0.06 -0.02 -0.04 1.90 1.81 1iydA1 ARG 148 HB3 0.02 0.08 0.08 -0.04 1.80 1.95 1iydA1 ARG 148 HG2 0.03 -0.07 -0.09 -0.04 1.67 1.50 1iydA1 ARG 148 HG3 0.02 -0.01 -0.16 -0.04 1.67 1.47 1iydA1 ARG 148 HD2 -0.00 -0.00 -0.09 -0.04 3.22 3.09 1iydA1 ARG 148 HD3 -0.00 0.12 0.01 -0.04 3.22 3.31 1iydA1 ALA 149 H 0.03 0.09 0.17 -0.55 8.40 8.14 1iydA1 ALA 149 HA 0.05 0.01 0.39 -0.75 4.34 4.03 1iydA1 ALA 149 HB3 0.04 -0.00 0.16 -0.04 1.41 1.56 1iydA1 ALA 150 H 0.04 0.07 0.18 -0.55 8.40 8.14 1iydA1 ALA 150 HA 0.03 0.05 0.52 -0.75 4.34 4.18 1iydA1 ALA 150 HB3 0.03 0.02 0.10 -0.04 1.41 1.51 1iydA1 PRO 151 HA 0.02 -0.03 0.44 -0.51 4.44 4.36 1iydA1 PRO 151 HB2 0.02 0.04 0.03 -0.04 2.28 2.33 1iydA1 PRO 151 HB3 0.02 -0.00 0.10 -0.04 2.02 2.10 1iydA1 PRO 151 HG2 0.03 0.05 0.09 -0.04 2.03 2.16 1iydA1 PRO 151 HG3 0.03 0.07 0.10 -0.04 2.03 2.19 1iydA1 PRO 151 HD2 0.02 0.11 0.19 -0.04 3.68 3.96 1iydA1 PRO 151 HD3 0.03 0.08 0.23 -0.04 3.65 3.94 1iydA1 ASN 152 H 0.01 0.05 0.10 -0.55 8.53 8.15 1iydA1 ASN 152 HA -0.01 0.00 0.25 -0.75 4.76 4.25 1iydA1 ASN 152 HB2 0.00 -0.09 -0.17 -0.04 2.88 2.59 1iydA1 ASN 152 HB3 0.01 0.17 0.04 -0.04 2.79 2.96 1iydA1 ASN 152 HD21 -0.00 -0.01 0.05 -0.04 7.03 7.03 1iydA1 ASN 152 HD22 0.00 0.02 0.06 -0.04 7.74 7.78 1iydA1 THR 153 H 0.02 0.12 -0.36 -0.55 8.28 7.51 1iydA1 THR 153 HA 0.03 0.19 0.82 -0.75 4.39 4.67 1iydA1 THR 153 HB 0.04 -0.01 0.02 -0.04 4.32 4.33 1iydA1 THR 153 HG23 0.03 0.03 -0.16 -0.04 1.22 1.08 1iydA1 ILE 154 H 0.05 0.22 0.04 -0.55 8.25 8.01 1iydA1 ILE 154 HA 0.09 0.26 0.81 -0.75 4.18 4.60 1iydA1 ILE 154 HB 0.08 -0.07 0.14 -0.04 1.89 1.99 1iydA1 ILE 154 HG12 0.11 0.00 -0.05 -0.04 1.49 1.52 1iydA1 ILE 154 HG13 0.12 0.14 -0.07 -0.04 1.21 1.36 1iydA1 ILE 154 HG23 0.17 0.01 -0.16 -0.04 0.93 0.91 1iydA1 ILE 154 HD13 0.07 -0.04 -0.13 -0.04 0.88 0.74 1iydA1 PRO 155 HA -0.01 -0.08 0.37 -0.51 4.44 4.21 1iydA1 PRO 155 HB2 -0.08 -0.01 0.13 -0.04 2.28 2.28 1iydA1 PRO 155 HB3 -0.08 0.02 0.07 -0.04 2.02 1.98 1iydA1 PRO 155 HG2 -0.37 0.12 0.03 -0.04 2.03 1.77 1iydA1 PRO 155 HG3 -0.13 0.06 0.02 -0.04 2.03 1.94 1iydA1 PRO 155 HD2 0.06 0.12 0.07 -0.04 3.68 3.89 1iydA1 PRO 155 HD3 -0.02 0.32 0.13 -0.04 3.65 4.04 1iydA1 THR 156 H 0.02 0.11 0.19 -0.55 8.28 8.05 1iydA1 THR 156 HA 0.04 0.18 0.49 -0.75 4.39 4.35 1iydA1 THR 156 HB 0.02 0.03 -0.07 -0.04 4.32 4.25 1iydA1 THR 156 HG23 0.03 0.03 0.06 -0.04 1.22 1.30 1iydA1 ALA 157 H -0.02 -0.02 -0.39 -0.55 8.40 7.43 1iydA1 ALA 157 HA -0.11 0.11 0.52 -0.75 4.34 4.11 1iydA1 ALA 157 HB3 -0.08 -0.01 0.01 -0.04 1.41 1.29 1iydA1 ALA 158 H 0.01 0.29 -0.36 -0.55 8.40 7.79 1iydA1 ALA 158 HA -0.00 0.10 0.75 -0.75 4.34 4.43 1iydA1 ALA 158 HB3 0.11 0.04 0.04 -0.04 1.41 1.56 1iydA1 LYS 159 H -0.03 0.17 0.10 -0.55 8.42 8.11 1iydA1 LYS 159 HA -0.05 0.14 0.70 -0.75 4.32 4.35 1iydA1 LYS 159 HB2 -0.13 -0.02 0.10 -0.04 1.87 1.78 1iydA1 LYS 159 HB3 -0.25 0.12 0.33 -0.04 1.79 1.94 1iydA1 LYS 159 HG2 -1.13 -0.02 -0.07 -0.04 1.46 0.20 1iydA1 LYS 159 HG3 -0.20 -0.00 0.01 -0.04 1.46 1.22 1iydA1 LYS 159 HD2 -0.10 -0.06 0.04 -0.04 1.69 1.53 1iydA1 LYS 159 HD3 -0.26 0.14 0.15 -0.04 1.68 1.66 1iydA1 LYS 159 HE2 0.07 -0.14 0.01 -0.04 2.99 2.89 1iydA1 LYS 159 HE3 -0.21 0.04 -0.14 -0.04 2.99 2.64 1iydA1 ALA 160 H 0.09 0.33 0.09 -0.55 8.40 8.37 1iydA1 ALA 160 HA 0.09 0.13 1.22 -0.75 4.34 5.03 1iydA1 ALA 160 HB3 0.08 0.03 0.07 -0.04 1.41 1.55 1iydA1 GLY 161 H 0.22 0.57 0.18 -0.55 8.43 8.85 1iydA1 GLY 161 HA2 0.29 0.03 0.34 -0.51 4.01 4.16 1iydA1 GLY 161 HA3 0.15 0.06 0.32 -0.51 4.01 4.02 1iydA1 GLY 162 H 0.10 0.45 0.15 -0.55 8.43 8.58 1iydA1 GLY 162 HA2 0.09 0.01 0.38 -0.51 4.01 3.98 1iydA1 GLY 162 HA3 0.08 0.13 0.35 -0.51 4.01 4.07 1iydA1 ASN 163 H 0.18 0.25 -0.48 -0.55 8.53 7.94 1iydA1 ASN 163 HA 0.10 0.02 0.41 -0.75 4.76 4.54 1iydA1 ASN 163 HB2 0.27 0.09 0.10 -0.04 2.88 3.31 1iydA1 ASN 163 HB3 0.08 -0.06 0.10 -0.04 2.79 2.88 1iydA1 ASN 163 HD21 0.20 0.05 -0.04 -0.04 7.03 7.20 1iydA1 ASN 163 HD22 0.14 -0.07 -0.05 -0.04 7.74 7.72 1iydA1 TYR 164 H 0.42 0.63 -0.09 -0.55 8.29 8.69 1iydA1 TYR 164 HA 0.07 -0.09 0.46 -0.75 4.56 4.25 1iydA1 TYR 164 HB2 0.12 0.27 0.17 -0.04 3.06 3.58 1iydA1 TYR 164 HB3 0.06 -0.04 0.08 -0.04 2.98 3.04 1iydA1 TYR 164 HD2 0.17 0.04 0.02 -0.04 7.15 7.34 1iydA1 TYR 164 HE2 0.16 -0.02 -0.02 -0.04 6.85 6.94 1iydA1 LEU 165 H 0.06 0.44 -0.38 -0.55 8.37 7.95 1iydA1 LEU 165 HA -0.02 0.06 0.50 -0.75 4.35 4.14 1iydA1 LEU 165 HB2 -0.02 0.06 0.13 -0.04 1.64 1.77 1iydA1 LEU 165 HB3 -0.08 -0.03 0.04 -0.04 1.64 1.53 1iydA1 LEU 165 HG 0.02 0.05 0.04 -0.04 1.64 1.72 1iydA1 LEU 165 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 1iydA1 LEU 165 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 1iydA1 SER 166 H -0.04 0.47 0.04 -0.55 8.46 8.38 1iydA1 SER 166 HA -0.15 0.05 0.44 -0.75 4.49 4.07 1iydA1 SER 166 HB2 -0.03 0.01 0.17 -0.04 3.95 4.06 1iydA1 SER 166 HB3 -0.07 0.19 0.24 -0.04 3.93 4.24 1iydA1 SER 167 H -0.21 0.20 -0.09 -0.55 8.46 7.81 1iydA1 SER 167 HA -0.13 -0.01 0.49 -0.75 4.49 4.09 1iydA1 SER 167 HB2 -0.54 0.04 0.14 -0.04 3.95 3.54 1iydA1 SER 167 HB3 -0.22 -0.05 0.06 -0.04 3.93 3.68 1iydA1 LEU 168 H -0.06 0.47 -0.47 -0.55 8.37 7.76 1iydA1 LEU 168 HA 0.00 -0.01 0.44 -0.75 4.35 4.03 1iydA1 LEU 168 HB2 0.02 0.03 0.12 -0.04 1.64 1.76 1iydA1 LEU 168 HB3 -0.07 0.19 0.22 -0.04 1.64 1.94 1iydA1 LEU 168 HG -0.09 -0.01 -0.26 -0.04 1.64 1.24 1iydA1 LEU 168 HD13 -0.01 -0.03 0.06 -0.04 0.93 0.91 1iydA1 LEU 168 HD23 -0.04 -0.00 -0.01 -0.04 0.89 0.80 1iydA1 LEU 169 H -0.22 0.51 -0.04 -0.55 8.37 8.07 1iydA1 LEU 169 HA -0.33 0.04 0.44 -0.75 4.35 3.75 1iydA1 LEU 169 HB2 -0.55 0.09 0.18 -0.04 1.64 1.32 1iydA1 LEU 169 HB3 -1.54 -0.06 0.01 -0.04 1.64 -0.00 1iydA1 LEU 169 HG -0.46 0.18 0.08 -0.04 1.64 1.40 1iydA1 LEU 169 HD13 -1.29 -0.02 -0.02 -0.04 0.93 -0.43 1iydA1 LEU 169 HD23 -0.67 -0.01 -0.00 -0.04 0.89 0.17 1iydA1 VAL 170 H -0.11 0.62 -0.07 -0.55 8.24 8.13 1iydA1 VAL 170 HA 0.10 -0.03 0.42 -0.75 4.13 3.87 1iydA1 VAL 170 HB -0.01 0.04 0.13 -0.04 2.12 2.24 1iydA1 VAL 170 HG13 0.03 -0.04 -0.25 -0.04 0.97 0.68 1iydA1 VAL 170 HG23 0.06 0.06 -0.06 -0.04 0.95 0.97 1iydA1 GLY 171 H -0.01 0.67 -0.02 -0.55 8.43 8.52 1iydA1 GLY 171 HA2 0.03 -0.15 0.49 -0.51 4.01 3.87 1iydA1 GLY 171 HA3 0.03 0.13 0.36 -0.51 4.01 4.01 1iydA1 SER 172 H -0.02 0.66 -0.06 -0.55 8.46 8.49 1iydA1 SER 172 HA -0.00 0.01 0.40 -0.75 4.49 4.15 1iydA1 SER 172 HB2 -0.02 -0.07 0.07 -0.04 3.95 3.90 1iydA1 SER 172 HB3 -0.03 0.05 0.17 -0.04 3.93 4.08 1iydA1 GLU 173 H -0.01 0.38 -0.41 -0.55 8.60 8.01 1iydA1 GLU 173 HA -0.11 0.04 0.40 -0.75 4.29 3.87 1iydA1 GLU 173 HB2 0.11 0.09 0.13 -0.04 2.09 2.38 1iydA1 GLU 173 HB3 0.06 0.10 0.16 -0.04 1.99 2.26 1iydA1 GLU 173 HG2 -0.15 0.02 -0.30 -0.04 2.34 1.87 1iydA1 GLU 173 HG3 -0.17 0.01 0.00 -0.04 2.34 2.14 1iydA1 ALA 174 H 0.00 0.35 -0.17 -0.55 8.40 8.03 1iydA1 ALA 174 HA 0.04 0.02 0.28 -0.75 4.34 3.93 1iydA1 ALA 174 HB3 0.03 0.02 -0.20 -0.04 1.41 1.22 1iydA1 ARG 175 H 0.04 0.40 -0.27 -0.55 8.46 8.07 1iydA1 ARG 175 HA 0.08 0.32 0.46 -0.75 4.34 4.45 1iydA1 ARG 175 HB2 0.02 0.05 0.13 -0.04 1.90 2.05 1iydA1 ARG 175 HB3 0.02 -0.05 0.00 -0.04 1.80 1.74 1iydA1 ARG 175 HG2 0.01 -0.00 0.02 -0.04 1.67 1.66 1iydA1 ARG 175 HG3 0.04 -0.04 -0.08 -0.04 1.67 1.54 1iydA1 ARG 175 HD2 0.01 -0.02 -0.15 -0.04 3.22 3.02 1iydA1 ARG 175 HD3 -0.01 -0.05 -0.05 -0.04 3.22 3.08 1iydA1 ARG 176 H -0.00 0.58 -0.09 -0.55 8.46 8.40 1iydA1 ARG 176 HA 0.04 -0.01 0.37 -0.75 4.34 3.99 1iydA1 ARG 176 HB2 -0.12 0.12 0.15 -0.04 1.90 2.00 1iydA1 ARG 176 HB3 0.04 -0.06 0.02 -0.04 1.80 1.76 1iydA1 ARG 176 HG2 0.01 -0.06 0.06 -0.04 1.67 1.64 1iydA1 ARG 176 HG3 -0.01 0.20 0.07 -0.04 1.67 1.88 1iydA1 ARG 176 HD2 0.03 -0.03 0.01 -0.04 3.22 3.19 1iydA1 ARG 176 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.13 1iydA1 HIS 177 H 0.14 0.33 -0.62 -0.55 8.41 7.71 1iydA1 HIS 177 HA 0.09 0.11 0.75 -0.75 4.63 4.83 1iydA1 HIS 177 HB2 0.28 0.06 0.07 -0.04 3.26 3.62 1iydA1 HIS 177 HB3 0.31 -0.08 0.14 -0.04 3.20 3.53 1iydA1 HIS 177 HD2 0.07 0.10 -0.30 -0.04 6.97 6.80 1iydA1 HIS 177 HE1 0.05 -0.06 -0.03 -0.04 7.75 7.67 1iydA1 GLY 178 H 0.12 0.64 -0.40 -0.55 8.43 8.25 1iydA1 GLY 178 HA2 0.00 0.01 0.30 -0.51 4.01 3.81 1iydA1 GLY 178 HA3 -0.08 0.01 0.46 -0.51 4.01 3.89 1iydA1 TYR 179 H 0.29 0.70 -0.00 -0.55 8.29 8.72 1iydA1 TYR 179 HA 0.03 0.14 0.83 -0.75 4.56 4.81 1iydA1 TYR 179 HB2 0.05 -0.07 -0.16 -0.04 3.06 2.84 1iydA1 TYR 179 HB3 0.05 0.04 0.00 -0.04 2.98 3.03 1iydA1 TYR 179 HD2 0.08 0.05 -0.38 -0.04 7.15 6.87 1iydA1 TYR 179 HE2 0.08 -0.09 -0.06 -0.04 6.85 6.73 1iydA1 GLN 180 H 0.15 0.38 0.27 -0.55 8.47 8.72 1iydA1 GLN 180 HA 0.04 0.16 0.60 -0.75 4.36 4.40 1iydA1 GLN 180 HB2 0.07 -0.06 0.13 -0.04 2.15 2.26 1iydA1 GLN 180 HB3 0.03 -0.00 0.04 -0.04 2.02 2.04 1iydA1 GLN 180 HG2 0.02 0.05 0.08 -0.04 2.40 2.51 1iydA1 GLN 180 HG3 0.01 0.04 0.03 -0.04 2.39 2.43 1iydA1 GLN 180 HE21 -0.00 0.10 0.03 -0.04 6.97 7.06 1iydA1 GLN 180 HE22 0.01 0.05 -0.17 -0.04 7.69 7.54 1iydA1 GLU 181 H 0.11 0.28 0.09 -0.55 8.60 8.54 1iydA1 GLU 181 HA 0.06 0.16 0.53 -0.75 4.29 4.29 1iydA1 GLU 181 HB2 0.07 0.11 -0.25 -0.04 2.09 1.98 1iydA1 GLU 181 HB3 0.07 -0.04 -0.12 -0.04 1.99 1.87 1iydA1 GLU 181 HG2 0.11 -0.04 -0.04 -0.04 2.34 2.33 1iydA1 GLU 181 HG3 0.07 0.09 0.04 -0.04 2.34 2.49 1iydA1 GLY 182 H 0.04 0.11 0.20 -0.55 8.43 8.23 1iydA1 GLY 182 HA2 -0.02 0.31 1.09 -0.51 4.01 4.88 1iydA1 GLY 182 HA3 0.01 0.14 0.30 -0.51 4.01 3.95 1iydA1 ILE 183 H -0.02 0.80 0.42 -0.55 8.25 8.90 1iydA1 ILE 183 HA 0.01 0.12 0.94 -0.75 4.18 4.49 1iydA1 ILE 183 HB -0.02 -0.05 -0.01 -0.04 1.89 1.78 1iydA1 ILE 183 HG12 0.01 0.01 -0.19 -0.04 1.49 1.27 1iydA1 ILE 183 HG13 0.01 -0.08 -0.32 -0.04 1.21 0.78 1iydA1 ILE 183 HG23 -0.02 0.01 -0.27 -0.04 0.93 0.60 1iydA1 ILE 183 HD13 -0.00 0.01 -0.17 -0.04 0.88 0.67 1iydA1 ALA 184 H 0.01 0.75 0.37 -0.55 8.40 8.98 1iydA1 ALA 184 HA 0.02 0.17 1.02 -0.75 4.34 4.80 1iydA1 ALA 184 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 1iydA1 LEU 185 H 0.01 0.26 0.22 -0.55 8.37 8.32 1iydA1 LEU 185 HA 0.01 0.13 0.85 -0.75 4.35 4.58 1iydA1 LEU 185 HB2 -0.02 0.02 0.02 -0.04 1.64 1.63 1iydA1 LEU 185 HB3 -0.03 -0.03 -0.04 -0.04 1.64 1.50 1iydA1 LEU 185 HG -0.02 0.02 -0.08 -0.04 1.64 1.52 1iydA1 LEU 185 HD13 -0.04 0.01 -0.07 -0.04 0.93 0.79 1iydA1 LEU 185 HD23 -0.03 -0.03 -0.35 -0.04 0.89 0.44 1iydA1 ASP 186 H 0.03 0.49 0.22 -0.55 8.40 8.59 1iydA1 ASP 186 HA 0.03 0.17 0.66 -0.75 4.63 4.74 1iydA1 ASP 186 HB2 0.04 0.01 0.06 -0.04 2.71 2.78 1iydA1 ASP 186 HB3 0.05 0.28 -0.05 -0.04 2.70 2.94 1iydA1 VAL 187 H 0.02 0.27 0.07 -0.55 8.24 8.05 1iydA1 VAL 187 HA -0.01 0.12 0.34 -0.75 4.13 3.83 1iydA1 VAL 187 HB -0.00 0.03 0.14 -0.04 2.12 2.24 1iydA1 VAL 187 HG13 0.02 0.04 0.03 -0.04 0.97 1.02 1iydA1 VAL 187 HG23 0.02 0.00 -0.03 -0.04 0.95 0.90 1iydA1 ASN 188 H -0.03 -0.07 -0.68 -0.55 8.53 7.21 1iydA1 ASN 188 HA -0.13 0.23 0.75 -0.75 4.76 4.87 1iydA1 ASN 188 HB2 0.02 -0.09 -0.03 -0.04 2.88 2.74 1iydA1 ASN 188 HB3 -0.20 0.03 0.05 -0.04 2.79 2.62 1iydA1 ASN 188 HD21 0.08 0.06 -0.01 -0.04 7.03 7.11 1iydA1 ASN 188 HD22 0.17 -0.02 -0.02 -0.04 7.74 7.83 1iydA1 GLY 189 H -0.13 0.44 -0.09 -0.55 8.43 8.10 1iydA1 GLY 189 HA2 -0.13 0.07 0.26 -0.51 4.01 3.70 1iydA1 GLY 189 HA3 -0.26 0.16 0.71 -0.51 4.01 4.11 1iydA1 TYR 190 H -0.10 -0.06 -0.02 -0.55 8.29 7.57 1iydA1 TYR 190 HA -0.04 0.15 0.86 -0.75 4.56 4.77 1iydA1 TYR 190 HB2 -0.03 -0.03 -0.03 -0.04 3.06 2.93 1iydA1 TYR 190 HB3 -0.04 0.07 0.09 -0.04 2.98 3.06 1iydA1 TYR 190 HD2 -0.03 -0.03 -0.14 -0.04 7.15 6.92 1iydA1 TYR 190 HE2 -0.02 -0.00 -0.08 -0.04 6.85 6.70 1iydA1 ILE 191 H 0.07 0.63 0.21 -0.55 8.25 8.62 1iydA1 ILE 191 HA -0.00 0.04 0.44 -0.75 4.18 3.90 1iydA1 ILE 191 HB -0.03 -0.04 0.09 -0.04 1.89 1.87 1iydA1 ILE 191 HG12 -0.06 -0.03 -0.11 -0.04 1.49 1.26 1iydA1 ILE 191 HG13 -0.03 0.02 -0.31 -0.04 1.21 0.85 1iydA1 ILE 191 HG23 -0.05 0.01 -0.28 -0.04 0.93 0.58 1iydA1 ILE 191 HD13 -0.09 -0.02 -0.12 -0.04 0.88 0.61 1iydA1 SER 192 H 0.00 0.51 0.39 -0.55 8.46 8.82 1iydA1 SER 192 HA 0.01 0.22 0.84 -0.75 4.49 4.80 1iydA1 SER 192 HB2 0.02 -0.14 -0.11 -0.04 3.95 3.69 1iydA1 SER 192 HB3 0.01 0.07 0.07 -0.04 3.93 4.04 1iydA1 GLU 193 H -0.00 0.43 0.34 -0.55 8.60 8.82 1iydA1 GLU 193 HA -0.03 -0.02 0.44 -0.75 4.29 3.92 1iydA1 GLU 193 HB2 -0.01 0.06 0.31 -0.04 2.09 2.41 1iydA1 GLU 193 HB3 -0.02 0.17 0.06 -0.04 1.99 2.17 1iydA1 GLU 193 HG2 -0.00 -0.07 -0.20 -0.04 2.34 2.03 1iydA1 GLU 193 HG3 -0.00 0.40 -0.19 -0.04 2.34 2.51 1iydA1 GLY 194 H 0.01 0.65 0.32 -0.55 8.43 8.86 1iydA1 GLY 194 HA2 0.02 0.17 0.91 -0.51 4.01 4.60 1iydA1 GLY 194 HA3 0.04 -0.02 0.42 -0.51 4.01 3.93 1iydA1 ALA 195 H 0.04 0.40 0.31 -0.55 8.40 8.60 1iydA1 ALA 195 HA -0.02 0.06 0.39 -0.75 4.34 4.02 1iydA1 ALA 195 HB3 0.04 0.02 0.17 -0.04 1.41 1.60 1iydA1 GLY 196 H 0.08 -0.00 -0.29 -0.55 8.43 7.67 1iydA1 GLY 196 HA2 0.07 0.21 0.68 -0.51 4.01 4.45 1iydA1 GLY 196 HA3 0.12 0.00 0.30 -0.51 4.01 3.92 1iydA1 GLU 197 H 0.04 0.35 -0.08 -0.55 8.60 8.37 1iydA1 GLU 197 HA 0.05 0.09 0.77 -0.75 4.29 4.45 1iydA1 GLU 197 HB2 0.08 0.10 0.04 -0.04 2.09 2.27 1iydA1 GLU 197 HB3 0.05 -0.01 -0.14 -0.04 1.99 1.85 1iydA1 GLU 197 HG2 0.07 -0.07 0.01 -0.04 2.34 2.30 1iydA1 GLU 197 HG3 0.10 0.06 -0.12 -0.04 2.34 2.33 1iydA1 ASN 198 H 0.07 0.27 0.30 -0.55 8.53 8.62 1iydA1 ASN 198 HA -0.01 0.14 0.70 -0.75 4.76 4.83 1iydA1 ASN 198 HB2 0.10 -0.12 0.11 -0.04 2.88 2.93 1iydA1 ASN 198 HB3 -0.13 0.14 0.12 -0.04 2.79 2.89 1iydA1 ASN 198 HD21 0.03 0.42 0.11 -0.04 7.03 7.56 1iydA1 ASN 198 HD22 -0.01 0.07 0.10 -0.04 7.74 7.87 1iydA1 LEU 199 H -0.15 0.28 0.28 -0.55 8.37 8.24 1iydA1 LEU 199 HA -0.05 0.22 1.03 -0.75 4.35 4.80 1iydA1 LEU 199 HB2 -0.05 -0.12 -0.04 -0.04 1.64 1.39 1iydA1 LEU 199 HB3 -0.11 0.06 0.06 -0.04 1.64 1.61 1iydA1 LEU 199 HG -0.06 -0.05 -0.15 -0.04 1.64 1.35 1iydA1 LEU 199 HD13 -0.10 0.03 -0.35 -0.04 0.93 0.47 1iydA1 LEU 199 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 1iydA1 PHE 200 H -0.17 0.70 0.40 -0.55 8.34 8.71 1iydA1 PHE 200 HA -0.23 0.37 1.09 -0.75 4.62 5.09 1iydA1 PHE 200 HB2 -1.98 -0.02 -0.03 -0.04 3.15 1.09 1iydA1 PHE 200 HB3 -0.83 -0.01 -0.09 -0.04 3.06 2.09 1iydA1 PHE 200 HD2 -0.19 0.02 -0.27 -0.04 7.28 6.80 1iydA1 PHE 200 HE2 0.00 -0.08 -0.19 -0.04 7.38 7.07 1iydA1 PHE 200 HZ 0.01 0.05 -0.05 -0.04 7.32 7.29 1iydA1 GLU 201 H 0.06 0.67 0.38 -0.55 8.60 9.16 1iydA1 GLU 201 HA 0.02 0.24 1.00 -0.75 4.29 4.79 1iydA1 GLU 201 HB2 0.02 -0.04 0.02 -0.04 2.09 2.06 1iydA1 GLU 201 HB3 -0.02 0.02 0.00 -0.04 1.99 1.94 1iydA1 GLU 201 HG2 -0.04 0.09 -0.04 -0.04 2.34 2.30 1iydA1 GLU 201 HG3 -0.07 -0.04 -0.33 -0.04 2.34 1.87 1iydA1 VAL 202 H 0.11 0.66 0.26 -0.55 8.24 8.71 1iydA1 VAL 202 HA 0.26 0.44 1.03 -0.75 4.13 5.11 1iydA1 VAL 202 HB 0.15 -0.14 0.08 -0.04 2.12 2.17 1iydA1 VAL 202 HG13 0.13 -0.02 -0.23 -0.04 0.97 0.81 1iydA1 VAL 202 HG23 0.25 -0.00 -0.33 -0.04 0.95 0.83 1iydA1 LYS 203 H 0.32 0.70 0.19 -0.55 8.42 9.08 1iydA1 LYS 203 HA 0.07 0.00 0.91 -0.75 4.32 4.56 1iydA1 LYS 203 HB2 -0.08 0.02 -0.10 -0.04 1.87 1.67 1iydA1 LYS 203 HB3 -0.01 0.05 0.07 -0.04 1.79 1.86 1iydA1 LYS 203 HG2 -0.09 0.02 -0.05 -0.04 1.46 1.30 1iydA1 LYS 203 HG3 0.03 0.01 -0.19 -0.04 1.46 1.27 1iydA1 LYS 203 HD2 0.02 -0.15 0.18 -0.04 1.69 1.70 1iydA1 LYS 203 HD3 -0.02 0.08 0.15 -0.04 1.68 1.85 1iydA1 LYS 203 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.85 1iydA1 LYS 203 HE3 0.01 -0.07 0.02 -0.04 2.99 2.91 1iydA1 ASP 204 H 0.07 0.17 0.16 -0.55 8.40 8.26 1iydA1 ASP 204 HA 0.06 0.05 0.37 -0.75 4.63 4.35 1iydA1 ASP 204 HB2 0.11 0.20 0.09 -0.04 2.71 3.06 1iydA1 ASP 204 HB3 0.06 0.03 0.23 -0.04 2.70 2.98 1iydA1 GLY 205 H 0.09 -0.02 -0.24 -0.55 8.43 7.72 1iydA1 GLY 205 HA2 0.07 -0.06 0.23 -0.51 4.01 3.74 1iydA1 GLY 205 HA3 0.05 0.15 0.38 -0.51 4.01 4.08 1iydA1 VAL 206 H 0.15 0.31 -0.50 -0.55 8.24 7.65 1iydA1 VAL 206 HA -0.02 0.23 0.92 -0.75 4.13 4.51 1iydA1 VAL 206 HB 0.13 0.02 0.03 -0.04 2.12 2.26 1iydA1 VAL 206 HG13 -0.50 0.01 -0.23 -0.04 0.97 0.21 1iydA1 VAL 206 HG23 0.02 0.03 -0.08 -0.04 0.95 0.87 1iydA1 LEU 207 H -0.08 0.72 0.26 -0.55 8.37 8.73 1iydA1 LEU 207 HA 0.17 0.15 0.85 -0.75 4.35 4.77 1iydA1 LEU 207 HB2 0.10 -0.03 -0.03 -0.04 1.64 1.63 1iydA1 LEU 207 HB3 0.05 0.03 0.10 -0.04 1.64 1.77 1iydA1 LEU 207 HG 0.35 0.02 -0.25 -0.04 1.64 1.73 1iydA1 LEU 207 HD13 0.27 0.02 -0.14 -0.04 0.93 1.04 1iydA1 LEU 207 HD23 0.09 -0.02 -0.17 -0.04 0.89 0.75 1iydA1 PHE 208 H 0.32 0.78 0.43 -0.55 8.34 9.32 1iydA1 PHE 208 HA -0.01 0.29 1.09 -0.75 4.62 5.24 1iydA1 PHE 208 HB2 -0.03 -0.08 0.05 -0.04 3.15 3.04 1iydA1 PHE 208 HB3 -0.06 0.04 -0.01 -0.04 3.06 2.99 1iydA1 PHE 208 HD2 -0.01 0.06 -0.14 -0.04 7.28 7.15 1iydA1 PHE 208 HE2 -0.00 0.03 -0.06 -0.04 7.38 7.31 1iydA1 PHE 208 HZ 0.00 0.01 -0.08 -0.04 7.32 7.21 1iydA1 THR 209 H -0.01 0.50 0.34 -0.55 8.28 8.55 1iydA1 THR 209 HA -0.25 0.19 0.67 -0.75 4.39 4.24 1iydA1 THR 209 HB -0.72 -0.04 -0.19 -0.04 4.32 3.32 1iydA1 THR 209 HG23 -0.21 -0.01 -0.18 -0.04 1.22 0.78 1iydA1 PRO 210 HA -0.10 0.17 0.42 -0.51 4.44 4.42 1iydA1 PRO 210 HB2 -0.08 0.06 0.09 -0.04 2.28 2.32 1iydA1 PRO 210 HB3 -0.06 0.03 0.17 -0.04 2.02 2.12 1iydA1 PRO 210 HG2 -0.09 0.06 -0.07 -0.04 2.03 1.89 1iydA1 PRO 210 HG3 -0.08 -0.06 0.06 -0.04 2.03 1.91 1iydA1 PRO 210 HD2 -0.22 0.10 0.28 -0.04 3.68 3.79 1iydA1 PRO 210 HD3 -0.18 0.10 0.18 -0.04 3.65 3.71 1iydA1 PRO 211 HA -0.36 0.13 0.46 -0.51 4.44 4.16 1iydA1 PRO 211 HB2 -0.19 -0.09 0.04 -0.04 2.28 2.00 1iydA1 PRO 211 HB3 -0.19 0.14 -0.02 -0.04 2.02 1.92 1iydA1 PRO 211 HG2 -0.08 -0.10 -0.12 -0.04 2.03 1.69 1iydA1 PRO 211 HG3 -0.10 0.06 -0.05 -0.04 2.03 1.89 1iydA1 PRO 211 HD2 -0.10 0.10 -0.00 -0.04 3.68 3.64 1iydA1 PRO 211 HD3 -0.11 0.07 -0.22 -0.04 3.65 3.35 1iydA1 PHE 212 H -0.69 0.16 0.12 -0.55 8.34 7.37 1iydA1 PHE 212 HA -0.03 0.25 0.32 -0.75 4.62 4.40 1iydA1 PHE 212 HB2 -0.02 -0.05 0.01 -0.04 3.15 3.05 1iydA1 PHE 212 HB3 -0.02 0.12 0.06 -0.04 3.06 3.18 1iydA1 PHE 212 HD2 -0.03 0.06 -0.08 -0.04 7.28 7.19 1iydA1 PHE 212 HE2 -0.02 0.00 -0.02 -0.04 7.38 7.30 1iydA1 PHE 212 HZ -0.02 0.01 -0.02 -0.04 7.32 7.25 1iydA1 THR 213 H 0.01 0.08 -0.29 -0.55 8.28 7.53 1iydA1 THR 213 HA 0.06 0.09 0.42 -0.75 4.39 4.20 1iydA1 THR 213 HB 0.01 0.04 0.10 -0.04 4.32 4.43 1iydA1 THR 213 HG23 0.03 0.00 0.02 -0.04 1.22 1.23 1iydA1 SER 214 H 0.02 0.51 -0.76 -0.55 8.46 7.68 1iydA1 SER 214 HA 0.04 0.05 0.61 -0.75 4.49 4.44 1iydA1 SER 214 HB2 -0.01 0.27 0.06 -0.04 3.95 4.23 1iydA1 SER 214 HB3 0.02 0.11 0.23 -0.04 3.93 4.24 1iydA1 SER 215 H 0.05 0.06 -0.77 -0.55 8.46 7.26 1iydA1 SER 215 HA 0.04 -0.03 0.22 -0.75 4.49 3.97 1iydA1 SER 215 HB2 0.04 -0.07 -0.24 -0.04 3.95 3.63 1iydA1 SER 215 HB3 0.03 0.11 -0.08 -0.04 3.93 3.95 1iydA1 ALA 216 H 0.07 0.19 -0.25 -0.55 8.40 7.86 1iydA1 ALA 216 HA 0.03 0.10 0.73 -0.75 4.34 4.44 1iydA1 ALA 216 HB3 0.04 0.04 -0.11 -0.04 1.41 1.34 1iydA1 LEU 217 H 0.01 0.09 0.07 -0.55 8.37 8.00 1iydA1 LEU 217 HA -0.06 0.28 0.43 -0.75 4.35 4.24 1iydA1 LEU 217 HB2 -0.00 0.11 0.07 -0.04 1.64 1.77 1iydA1 LEU 217 HB3 0.00 -0.16 0.03 -0.04 1.64 1.47 1iydA1 LEU 217 HG -0.09 0.09 -0.17 -0.04 1.64 1.42 1iydA1 LEU 217 HD13 -0.03 0.07 -0.21 -0.04 0.93 0.72 1iydA1 LEU 217 HD23 -0.01 -0.06 -0.17 -0.04 0.89 0.61 1iydA1 PRO 218 HA -0.32 0.06 0.41 -0.51 4.44 4.07 1iydA1 PRO 218 HB2 -0.40 0.00 0.22 -0.04 2.28 2.06 1iydA1 PRO 218 HB3 -1.07 0.00 0.11 -0.04 2.02 1.02 1iydA1 PRO 218 HG2 -0.56 0.04 0.13 -0.04 2.03 1.59 1iydA1 PRO 218 HG3 -1.47 0.01 0.09 -0.04 2.03 0.62 1iydA1 PRO 218 HD2 -0.23 0.18 0.20 -0.04 3.68 3.78 1iydA1 PRO 218 HD3 -0.23 0.21 0.24 -0.04 3.65 3.83 1iydA1 GLY 219 H 0.03 0.49 0.26 -0.55 8.43 8.66 1iydA1 GLY 219 HA2 -0.01 0.03 0.32 -0.51 4.01 3.85 1iydA1 GLY 219 HA3 0.04 -0.06 0.33 -0.51 4.01 3.81 1iydA1 ILE 220 H -0.03 0.17 0.23 -0.55 8.25 8.07 1iydA1 ILE 220 HA -0.13 0.18 0.57 -0.75 4.18 4.05 1iydA1 ILE 220 HB -0.20 -0.02 0.19 -0.04 1.89 1.82 1iydA1 ILE 220 HG12 -0.30 -0.02 0.02 -0.04 1.49 1.15 1iydA1 ILE 220 HG13 -0.22 0.12 0.03 -0.04 1.21 1.10 1iydA1 ILE 220 HG23 -0.31 0.02 -0.12 -0.04 0.93 0.48 1iydA1 ILE 220 HD13 -0.69 0.05 -0.08 -0.04 0.88 0.11 1iydA1 THR 221 H 0.05 0.05 -0.03 -0.55 8.28 7.80 1iydA1 THR 221 HA 0.07 0.16 0.37 -0.75 4.39 4.23 1iydA1 THR 221 HB 0.05 -0.07 -0.13 -0.04 4.32 4.13 1iydA1 THR 221 HG23 -0.17 0.05 -0.10 -0.04 1.22 0.96 1iydA1 ARG 222 H 0.08 -0.05 -0.46 -0.55 8.46 7.47 1iydA1 ARG 222 HA 0.37 0.08 0.26 -0.75 4.34 4.29 1iydA1 ARG 222 HB2 0.17 -0.07 0.03 -0.04 1.90 2.00 1iydA1 ARG 222 HB3 0.11 0.17 0.06 -0.04 1.80 2.09 1iydA1 ARG 222 HG2 0.18 0.02 -0.36 -0.04 1.67 1.46 1iydA1 ARG 222 HG3 0.03 0.02 -0.08 -0.04 1.67 1.60 1iydA1 ARG 222 HD2 0.04 -0.03 0.03 -0.04 3.22 3.22 1iydA1 ARG 222 HD3 0.20 -0.02 -0.01 -0.04 3.22 3.34 1iydA1 ASP 223 H 0.03 0.42 -0.35 -0.55 8.40 7.95 1iydA1 ASP 223 HA 0.07 0.04 0.35 -0.75 4.63 4.34 1iydA1 ASP 223 HB2 0.02 0.08 0.07 -0.04 2.71 2.85 1iydA1 ASP 223 HB3 -0.10 0.08 0.12 -0.04 2.70 2.77 1iydA1 ALA 224 H -0.17 0.46 -0.29 -0.55 8.40 7.85 1iydA1 ALA 224 HA -0.48 0.01 0.38 -0.75 4.34 3.50 1iydA1 ALA 224 HB3 -0.47 0.03 0.08 -0.04 1.41 1.01 1iydA1 ILE 225 H -0.05 0.54 -0.23 -0.55 8.25 7.96 1iydA1 ILE 225 HA -0.06 0.02 0.33 -0.75 4.18 3.71 1iydA1 ILE 225 HB -0.12 0.12 0.05 -0.04 1.89 1.90 1iydA1 ILE 225 HG12 -0.25 -0.02 -0.09 -0.04 1.49 1.09 1iydA1 ILE 225 HG13 -0.18 0.10 -0.02 -0.04 1.21 1.07 1iydA1 ILE 225 HG23 -0.39 -0.01 -0.23 -0.04 0.93 0.26 1iydA1 ILE 225 HD13 -0.19 -0.03 -0.20 -0.04 0.88 0.41 1iydA1 ILE 226 H 0.08 0.46 -0.26 -0.55 8.25 7.98 1iydA1 ILE 226 HA 0.10 0.03 0.33 -0.75 4.18 3.90 1iydA1 ILE 226 HB 0.09 0.11 0.12 -0.04 1.89 2.16 1iydA1 ILE 226 HG12 0.21 -0.03 -0.09 -0.04 1.49 1.54 1iydA1 ILE 226 HG13 0.28 0.19 -0.01 -0.04 1.21 1.62 1iydA1 ILE 226 HG23 0.06 -0.01 -0.18 -0.04 0.93 0.76 1iydA1 ILE 226 HD13 0.06 -0.02 -0.12 -0.04 0.88 0.77 1iydA1 LYS 227 H 0.05 0.49 -0.11 -0.55 8.42 8.30 1iydA1 LYS 227 HA 0.13 0.03 0.40 -0.75 4.32 4.12 1iydA1 LYS 227 HB2 -0.04 0.09 0.11 -0.04 1.87 1.98 1iydA1 LYS 227 HB3 0.03 -0.04 0.01 -0.04 1.79 1.74 1iydA1 LYS 227 HG2 0.14 -0.02 0.01 -0.04 1.46 1.55 1iydA1 LYS 227 HG3 0.08 0.08 0.06 -0.04 1.46 1.65 1iydA1 LYS 227 HD2 0.18 -0.01 -0.07 -0.04 1.69 1.75 1iydA1 LYS 227 HD3 0.08 -0.02 -0.03 -0.04 1.68 1.66 1iydA1 LYS 227 HE2 0.15 -0.00 -0.03 -0.04 2.99 3.08 1iydA1 LYS 227 HE3 0.10 0.01 -0.04 -0.04 2.99 3.02 1iydA1 LEU 228 H 0.04 0.55 -0.23 -0.55 8.37 8.18 1iydA1 LEU 228 HA 0.17 0.01 0.42 -0.75 4.35 4.19 1iydA1 LEU 228 HB2 0.04 0.07 0.13 -0.04 1.64 1.84 1iydA1 LEU 228 HB3 0.08 -0.04 -0.08 -0.04 1.64 1.57 1iydA1 LEU 228 HG 0.14 0.10 -0.03 -0.04 1.64 1.81 1iydA1 LEU 228 HD13 0.15 -0.02 -0.16 -0.04 0.93 0.85 1iydA1 LEU 228 HD23 0.20 -0.02 -0.07 -0.04 0.89 0.96 1iydA1 ALA 229 H 0.05 0.67 -0.15 -0.55 8.40 8.42 1iydA1 ALA 229 HA 0.05 -0.04 0.35 -0.75 4.34 3.94 1iydA1 ALA 229 HB3 0.04 0.02 0.03 -0.04 1.41 1.47 1iydA1 LYS 230 H 0.09 0.48 -0.21 -0.55 8.42 8.23 1iydA1 LYS 230 HA 0.05 0.12 0.38 -0.75 4.32 4.11 1iydA1 LYS 230 HB2 0.13 0.09 0.14 -0.04 1.87 2.19 1iydA1 LYS 230 HB3 0.08 -0.06 0.02 -0.04 1.79 1.79 1iydA1 LYS 230 HG2 0.04 -0.03 0.03 -0.04 1.46 1.47 1iydA1 LYS 230 HG3 0.06 0.20 0.07 -0.04 1.46 1.75 1iydA1 LYS 230 HD2 0.09 -0.04 -0.08 -0.04 1.69 1.61 1iydA1 LYS 230 HD3 0.07 -0.03 -0.01 -0.04 1.68 1.66 1iydA1 LYS 230 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 1iydA1 LYS 230 HE3 0.04 -0.01 -0.07 -0.04 2.99 2.90 1iydA1 GLU 231 H 0.17 0.42 -0.27 -0.55 8.60 8.38 1iydA1 GLU 231 HA 0.10 0.00 0.43 -0.75 4.29 4.06 1iydA1 GLU 231 HB2 0.25 0.18 0.22 -0.04 2.09 2.70 1iydA1 GLU 231 HB3 0.15 -0.06 0.01 -0.04 1.99 2.05 1iydA1 GLU 231 HG2 0.48 0.11 0.06 -0.04 2.34 2.95 1iydA1 GLU 231 HG3 0.39 -0.08 0.03 -0.04 2.34 2.63 1iydA1 LEU 232 H 0.08 0.42 -0.25 -0.55 8.37 8.08 1iydA1 LEU 232 HA 0.05 0.05 0.48 -0.75 4.35 4.18 1iydA1 LEU 232 HB2 0.05 0.05 0.11 -0.04 1.64 1.81 1iydA1 LEU 232 HB3 0.03 -0.07 0.13 -0.04 1.64 1.69 1iydA1 LEU 232 HG 0.08 0.12 -0.02 -0.04 1.64 1.77 1iydA1 LEU 232 HD13 0.03 -0.04 -0.19 -0.04 0.93 0.69 1iydA1 LEU 232 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 1iydA1 GLY 233 H 0.05 0.41 -0.73 -0.55 8.43 7.61 1iydA1 GLY 233 HA2 0.03 0.02 0.26 -0.51 4.01 3.81 1iydA1 GLY 233 HA3 0.02 0.03 0.51 -0.51 4.01 4.06 1iydA1 ILE 234 H 0.04 0.48 -0.22 -0.55 8.25 7.99 1iydA1 ILE 234 HA 0.02 0.10 0.65 -0.75 4.18 4.19 1iydA1 ILE 234 HB 0.03 -0.06 0.01 -0.04 1.89 1.84 1iydA1 ILE 234 HG12 0.03 0.01 -0.05 -0.04 1.49 1.44 1iydA1 ILE 234 HG13 0.03 0.10 -0.21 -0.04 1.21 1.09 1iydA1 ILE 234 HG23 0.03 0.06 -0.14 -0.04 0.93 0.83 1iydA1 ILE 234 HD13 0.03 -0.04 -0.04 -0.04 0.88 0.79 1iydA1 GLU 235 H -0.00 0.17 0.21 -0.55 8.60 8.43 1iydA1 GLU 235 HA -0.02 0.06 0.45 -0.75 4.29 4.03 1iydA1 GLU 235 HB2 -0.02 0.05 0.11 -0.04 2.09 2.18 1iydA1 GLU 235 HB3 -0.05 -0.04 0.14 -0.04 1.99 2.00 1iydA1 GLU 235 HG2 -0.12 0.00 -0.35 -0.04 2.34 1.83 1iydA1 GLU 235 HG3 -0.05 0.01 0.02 -0.04 2.34 2.27 1iydA1 VAL 236 H -0.05 0.19 0.20 -0.55 8.24 8.04 1iydA1 VAL 236 HA -0.11 0.30 1.05 -0.75 4.13 4.61 1iydA1 VAL 236 HB -0.01 -0.04 0.05 -0.04 2.12 2.08 1iydA1 VAL 236 HG13 0.03 -0.03 -0.21 -0.04 0.97 0.72 1iydA1 VAL 236 HG23 0.04 0.06 -0.16 -0.04 0.95 0.84 1iydA1 ARG 237 H -0.27 0.68 0.27 -0.55 8.46 8.60 1iydA1 ARG 237 HA -0.12 0.14 0.92 -0.75 4.34 4.52 1iydA1 ARG 237 HB2 -0.63 0.01 0.07 -0.04 1.90 1.31 1iydA1 ARG 237 HB3 -0.11 -0.01 -0.09 -0.04 1.80 1.54 1iydA1 ARG 237 HG2 -0.13 0.04 -0.08 -0.04 1.67 1.46 1iydA1 ARG 237 HG3 -0.29 -0.04 -0.44 -0.04 1.67 0.86 1iydA1 ARG 237 HD2 -0.32 -0.01 -0.11 -0.04 3.22 2.73 1iydA1 ARG 237 HD3 -0.02 -0.01 -0.08 -0.04 3.22 3.06 1iydA1 GLU 238 H -0.08 0.18 0.07 -0.55 8.60 8.22 1iydA1 GLU 238 HA -0.10 0.37 0.84 -0.75 4.29 4.65 1iydA1 GLU 238 HB2 -0.12 -0.04 0.18 -0.04 2.09 2.08 1iydA1 GLU 238 HB3 -0.18 -0.04 0.00 -0.04 1.99 1.74 1iydA1 GLU 238 HG2 -0.11 0.09 -0.11 -0.04 2.34 2.17 1iydA1 GLU 238 HG3 -0.07 -0.04 -0.12 -0.04 2.34 2.06 1iydA1 GLN 239 H -0.04 0.47 0.16 -0.55 8.47 8.52 1iydA1 GLN 239 HA -0.07 0.05 0.65 -0.75 4.36 4.23 1iydA1 GLN 239 HB2 -0.03 -0.03 0.05 -0.04 2.15 2.10 1iydA1 GLN 239 HB3 -0.00 0.02 -0.36 -0.04 2.02 1.64 1iydA1 GLN 239 HG2 0.18 0.00 -0.18 -0.04 2.40 2.36 1iydA1 GLN 239 HG3 0.05 0.17 -0.40 -0.04 2.39 2.16 1iydA1 GLN 239 HE21 0.10 -0.04 -0.07 -0.04 6.97 6.93 1iydA1 GLN 239 HE22 0.01 0.11 -0.08 -0.04 7.69 7.70 1iydA1 VAL 240 H -0.12 0.09 0.13 -0.55 8.24 7.78 1iydA1 VAL 240 HA -0.14 0.08 0.45 -0.75 4.13 3.76 1iydA1 VAL 240 HB -0.33 -0.01 0.07 -0.04 2.12 1.81 1iydA1 VAL 240 HG13 -0.85 0.00 -0.14 -0.04 0.97 -0.06 1iydA1 VAL 240 HG23 -0.23 0.01 0.03 -0.04 0.95 0.72 1iydA1 LEU 241 H -0.09 0.21 0.23 -0.55 8.37 8.18 1iydA1 LEU 241 HA -0.09 0.14 0.89 -0.75 4.35 4.54 1iydA1 LEU 241 HB2 -0.07 -0.01 0.09 -0.04 1.64 1.61 1iydA1 LEU 241 HB3 -0.09 0.04 -0.05 -0.04 1.64 1.50 1iydA1 LEU 241 HG -0.05 0.22 -0.38 -0.04 1.64 1.40 1iydA1 LEU 241 HD13 -0.05 -0.01 -0.20 -0.04 0.93 0.62 1iydA1 LEU 241 HD23 -0.13 0.00 -0.10 -0.04 0.89 0.62 1iydA1 SER 242 H -0.05 0.14 0.10 -0.55 8.46 8.11 1iydA1 SER 242 HA 0.15 0.16 0.49 -0.75 4.49 4.54 1iydA1 SER 242 HB2 0.02 0.02 0.13 -0.04 3.95 4.08 1iydA1 SER 242 HB3 0.02 0.10 0.09 -0.04 3.93 4.10 1iydA1 ARG 243 H -0.01 0.28 0.22 -0.55 8.46 8.41 1iydA1 ARG 243 HA -0.10 0.10 0.40 -0.75 4.34 3.99 1iydA1 ARG 243 HB2 -0.05 0.17 0.13 -0.04 1.90 2.11 1iydA1 ARG 243 HB3 -0.05 -0.05 0.16 -0.04 1.80 1.82 1iydA1 ARG 243 HG2 -0.10 -0.03 -0.02 -0.04 1.67 1.48 1iydA1 ARG 243 HG3 -0.04 0.07 -0.03 -0.04 1.67 1.63 1iydA1 ARG 243 HD2 0.01 0.02 -0.07 -0.04 3.22 3.14 1iydA1 ARG 243 HD3 -0.16 -0.04 -0.43 -0.04 3.22 2.54 1iydA1 GLU 244 H -0.08 0.12 -0.05 -0.55 8.60 8.05 1iydA1 GLU 244 HA -0.46 0.14 0.32 -0.75 4.29 3.53 1iydA1 GLU 244 HB2 0.09 0.06 0.07 -0.04 2.09 2.27 1iydA1 GLU 244 HB3 0.04 0.05 0.08 -0.04 1.99 2.12 1iydA1 GLU 244 HG2 -0.03 -0.03 -0.18 -0.04 2.34 2.06 1iydA1 GLU 244 HG3 0.01 0.07 -0.07 -0.04 2.34 2.31 1iydA1 SER 245 H -0.13 0.19 -0.70 -0.55 8.46 7.28 1iydA1 SER 245 HA -0.09 0.06 0.31 -0.75 4.49 4.02 1iydA1 SER 245 HB2 -0.16 0.01 0.01 -0.04 3.95 3.77 1iydA1 SER 245 HB3 -0.11 -0.11 0.04 -0.04 3.93 3.70 1iydA1 LEU 246 H -0.30 0.45 -0.42 -0.55 8.37 7.55 1iydA1 LEU 246 HA -0.11 0.04 0.37 -0.75 4.35 3.89 1iydA1 LEU 246 HB2 -0.53 0.11 0.05 -0.04 1.64 1.23 1iydA1 LEU 246 HB3 -0.15 -0.02 -0.05 -0.04 1.64 1.38 1iydA1 LEU 246 HG -0.16 0.02 -0.01 -0.04 1.64 1.44 1iydA1 LEU 246 HD13 -0.13 -0.01 -0.05 -0.04 0.93 0.70 1iydA1 LEU 246 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.69 1iydA1 TYR 247 H -0.32 0.37 -0.32 -0.55 8.29 7.47 1iydA1 TYR 247 HA 0.01 0.18 0.54 -0.75 4.56 4.52 1iydA1 TYR 247 HB2 -0.01 0.06 0.05 -0.04 3.06 3.12 1iydA1 TYR 247 HB3 0.00 0.00 0.09 -0.04 2.98 3.04 1iydA1 TYR 247 HD2 0.00 0.04 -0.07 -0.04 7.15 7.09 1iydA1 TYR 247 HE2 -0.00 -0.02 -0.12 -0.04 6.85 6.67 1iydA1 LEU 248 H -0.00 0.16 -0.36 -0.55 8.37 7.62 1iydA1 LEU 248 HA 0.04 0.23 0.91 -0.75 4.35 4.78 1iydA1 LEU 248 HB2 -0.03 -0.03 0.02 -0.04 1.64 1.56 1iydA1 LEU 248 HB3 -0.01 -0.05 0.09 -0.04 1.64 1.64 1iydA1 LEU 248 HG 0.04 0.07 -0.12 -0.04 1.64 1.59 1iydA1 LEU 248 HD13 -0.00 -0.03 -0.06 -0.04 0.93 0.80 1iydA1 LEU 248 HD23 0.05 0.04 -0.15 -0.04 0.89 0.79 1iydA1 ALA 249 H -0.01 0.23 -0.14 -0.55 8.40 7.93 1iydA1 ALA 249 HA -0.02 -0.04 0.53 -0.75 4.34 4.05 1iydA1 ALA 249 HB3 -0.01 0.02 0.10 -0.04 1.41 1.47 1iydA1 ASP 250 H 0.04 0.35 0.54 -0.55 8.40 8.78 1iydA1 ASP 250 HA 0.05 0.09 0.58 -0.75 4.63 4.60 1iydA1 ASP 250 HB2 0.07 -0.03 0.12 -0.04 2.71 2.84 1iydA1 ASP 250 HB3 0.06 -0.05 0.09 -0.04 2.70 2.76 1iydA1 GLU 251 H 0.08 0.39 0.26 -0.55 8.60 8.79 1iydA1 GLU 251 HA 0.10 0.30 0.77 -0.75 4.29 4.70 1iydA1 GLU 251 HB2 0.17 -0.08 -0.04 -0.04 2.09 2.10 1iydA1 GLU 251 HB3 0.17 -0.01 0.05 -0.04 1.99 2.17 1iydA1 GLU 251 HG2 0.08 0.16 -0.02 -0.04 2.34 2.52 1iydA1 GLU 251 HG3 0.09 -0.04 -0.33 -0.04 2.34 2.02 1iydA1 VAL 252 H 0.16 0.33 0.21 -0.55 8.24 8.39 1iydA1 VAL 252 HA 0.05 0.22 0.77 -0.75 4.13 4.42 1iydA1 VAL 252 HB 0.04 0.07 -0.04 -0.04 2.12 2.15 1iydA1 VAL 252 HG13 0.08 -0.03 -0.01 -0.04 0.97 0.97 1iydA1 VAL 252 HG23 0.02 0.01 -0.03 -0.04 0.95 0.90 1iydA1 PHE 253 H -0.14 0.64 0.33 -0.55 8.34 8.63 1iydA1 PHE 253 HA 0.06 0.13 0.56 -0.75 4.62 4.62 1iydA1 PHE 253 HB2 0.02 0.09 -0.24 -0.04 3.15 2.98 1iydA1 PHE 253 HB3 0.03 -0.02 -0.17 -0.04 3.06 2.86 1iydA1 PHE 253 HD2 0.00 0.04 -0.44 -0.04 7.28 6.84 1iydA1 PHE 253 HE2 -0.36 -0.02 -0.28 -0.04 7.38 6.68 1iydA1 PHE 253 HZ -0.58 0.03 -0.20 -0.04 7.32 6.52 1iydA1 MET 254 H 0.27 0.59 0.23 -0.55 8.47 9.01 1iydA1 MET 254 HA 0.14 0.32 1.07 -0.75 4.52 5.29 1iydA1 MET 254 HB2 0.13 -0.03 -0.01 -0.04 2.15 2.19 1iydA1 MET 254 HB3 0.10 -0.01 0.01 -0.04 2.03 2.09 1iydA1 MET 254 HG2 0.06 0.04 -0.15 -0.04 2.63 2.54 1iydA1 MET 254 HG3 0.10 -0.03 -0.25 -0.04 2.56 2.34 1iydA1 MET 254 HE3 0.05 -0.00 -0.20 -0.04 2.10 1.91 1iydA1 SER 255 H 0.17 0.46 0.24 -0.55 8.46 8.78 1iydA1 SER 255 HA 0.06 0.65 0.98 -0.75 4.49 5.43 1iydA1 SER 255 HB2 0.06 -0.06 -0.14 -0.04 3.95 3.78 1iydA1 SER 255 HB3 0.22 0.07 -0.21 -0.04 3.93 3.96 1iydA1 GLY 256 H -0.01 0.62 0.20 -0.55 8.43 8.71 1iydA1 GLY 256 HA2 0.06 -0.03 0.48 -0.51 4.01 4.01 1iydA1 GLY 256 HA3 0.02 0.12 0.45 -0.51 4.01 4.10 1iydA1 THR 257 H 0.11 0.19 0.21 -0.55 8.28 8.24 1iydA1 THR 257 HA 0.18 0.11 0.52 -0.75 4.39 4.44 1iydA1 THR 257 HB 0.18 -0.03 0.11 -0.04 4.32 4.55 1iydA1 THR 257 HG23 0.05 0.04 -0.32 -0.04 1.22 0.95 1iydA1 ALA 258 H 0.06 0.04 -0.04 -0.55 8.40 7.92 1iydA1 ALA 258 HA 0.08 0.22 0.45 -0.75 4.34 4.33 1iydA1 ALA 258 HB3 -0.38 0.03 0.05 -0.04 1.41 1.07 1iydA1 ALA 259 H -0.07 0.02 -0.19 -0.55 8.40 7.62 1iydA1 ALA 259 HA 0.06 -0.02 0.50 -0.75 4.34 4.13 1iydA1 ALA 259 HB3 0.09 0.02 -0.15 -0.04 1.41 1.32 1iydA1 GLU 260 H 0.03 0.17 -0.71 -0.55 8.60 7.55 1iydA1 GLU 260 HA -0.12 0.07 0.34 -0.75 4.29 3.83 1iydA1 GLU 260 HB2 0.12 0.08 -0.18 -0.04 2.09 2.07 1iydA1 GLU 260 HB3 -0.06 -0.03 0.13 -0.04 1.99 1.99 1iydA1 GLU 260 HG2 0.31 -0.02 0.03 -0.04 2.34 2.61 1iydA1 GLU 260 HG3 0.15 0.12 -0.19 -0.04 2.34 2.38 1iydA1 ILE 261 H -0.07 0.18 0.16 -0.55 8.25 7.98 1iydA1 ILE 261 HA -0.06 0.30 0.98 -0.75 4.18 4.65 1iydA1 ILE 261 HB -0.23 -0.01 0.18 -0.04 1.89 1.79 1iydA1 ILE 261 HG12 -0.41 0.04 -0.18 -0.04 1.49 0.90 1iydA1 ILE 261 HG13 -0.83 -0.11 -0.29 -0.04 1.21 -0.08 1iydA1 ILE 261 HG23 -0.44 -0.00 -0.16 -0.04 0.93 0.29 1iydA1 ILE 261 HD13 -0.55 -0.01 -0.14 -0.04 0.88 0.15 1iydA1 THR 262 H 0.11 0.52 0.09 -0.55 8.28 8.44 1iydA1 THR 262 HA 0.06 0.29 0.99 -0.75 4.39 4.98 1iydA1 THR 262 HB 0.10 -0.11 0.02 -0.04 4.32 4.29 1iydA1 THR 262 HG23 0.07 0.03 -0.27 -0.04 1.22 1.01 1iydA1 PRO 263 HA 0.17 0.04 0.55 -0.51 4.44 4.69 1iydA1 PRO 263 HB2 0.06 0.04 -0.13 -0.04 2.28 2.20 1iydA1 PRO 263 HB3 0.06 -0.04 0.04 -0.04 2.02 2.04 1iydA1 PRO 263 HG2 0.02 0.16 -0.04 -0.04 2.03 2.12 1iydA1 PRO 263 HG3 -0.02 -0.06 -0.02 -0.04 2.03 1.88 1iydA1 PRO 263 HD2 0.04 0.23 0.14 -0.04 3.68 4.05 1iydA1 PRO 263 HD3 0.02 0.33 0.24 -0.04 3.65 4.20 1iydA1 VAL 264 H 0.15 0.74 0.36 -0.55 8.24 8.94 1iydA1 VAL 264 HA 0.09 0.02 0.93 -0.75 4.13 4.42 1iydA1 VAL 264 HB 0.10 -0.01 -0.07 -0.04 2.12 2.11 1iydA1 VAL 264 HG13 0.08 -0.03 -0.15 -0.04 0.97 0.83 1iydA1 VAL 264 HG23 0.10 -0.02 -0.20 -0.04 0.95 0.79 1iydA1 ARG 265 H 0.07 0.34 0.14 -0.55 8.46 8.46 1iydA1 ARG 265 HA 0.07 0.13 0.56 -0.75 4.34 4.34 1iydA1 ARG 265 HB2 0.05 0.04 0.01 -0.04 1.90 1.96 1iydA1 ARG 265 HB3 0.05 0.09 -0.11 -0.04 1.80 1.79 1iydA1 ARG 265 HG2 0.06 0.02 -0.31 -0.04 1.67 1.40 1iydA1 ARG 265 HG3 0.05 -0.08 -0.33 -0.04 1.67 1.27 1iydA1 ARG 265 HD2 0.03 0.20 -0.02 -0.04 3.22 3.39 1iydA1 ARG 265 HD3 0.04 0.15 -0.29 -0.04 3.22 3.07 1iydA1 SER 266 H 0.09 0.30 0.06 -0.55 8.46 8.36 1iydA1 SER 266 HA 0.09 0.27 0.54 -0.75 4.49 4.63 1iydA1 SER 266 HB2 0.09 0.01 -0.41 -0.04 3.95 3.59 1iydA1 SER 266 HB3 0.07 0.11 -0.37 -0.04 3.93 3.70 1iydA1 VAL 267 H 0.14 0.74 0.13 -0.55 8.24 8.69 1iydA1 VAL 267 HA 0.12 0.16 0.83 -0.75 4.13 4.48 1iydA1 VAL 267 HB 0.23 0.09 -0.03 -0.04 2.12 2.37 1iydA1 VAL 267 HG13 0.08 -0.03 -0.20 -0.04 0.97 0.78 1iydA1 VAL 267 HG23 0.07 -0.00 -0.29 -0.04 0.95 0.68 1iydA1 ASP 268 H 0.08 0.69 0.30 -0.55 8.40 8.91 1iydA1 ASP 268 HA 0.09 0.06 0.39 -0.75 4.63 4.42 1iydA1 ASP 268 HB2 0.14 0.17 -0.02 -0.04 2.71 2.96 1iydA1 ASP 268 HB3 0.05 0.04 0.23 -0.04 2.70 2.98 1iydA1 GLY 269 H 0.25 0.08 -0.32 -0.55 8.43 7.89 1iydA1 GLY 269 HA2 0.09 0.00 0.21 -0.51 4.01 3.80 1iydA1 GLY 269 HA3 0.07 0.14 0.48 -0.51 4.01 4.18 1iydA1 ILE 270 H 0.06 0.46 -0.59 -0.55 8.25 7.62 1iydA1 ILE 270 HA -0.01 0.10 0.81 -0.75 4.18 4.32 1iydA1 ILE 270 HB -0.04 0.11 0.14 -0.04 1.89 2.07 1iydA1 ILE 270 HG12 -0.12 -0.00 -0.01 -0.04 1.49 1.31 1iydA1 ILE 270 HG13 -0.18 0.07 -0.10 -0.04 1.21 0.96 1iydA1 ILE 270 HG23 0.01 0.00 -0.09 -0.04 0.93 0.81 1iydA1 ILE 270 HD13 -0.61 -0.02 0.01 -0.04 0.88 0.22 1iydA1 GLN 271 H 0.02 0.13 0.16 -0.55 8.47 8.23 1iydA1 GLN 271 HA 0.05 0.08 0.48 -0.75 4.36 4.22 1iydA1 GLN 271 HB2 0.03 -0.04 0.09 -0.04 2.15 2.19 1iydA1 GLN 271 HB3 0.03 -0.03 0.07 -0.04 2.02 2.05 1iydA1 GLN 271 HG2 0.04 0.10 -0.50 -0.04 2.40 2.00 1iydA1 GLN 271 HG3 0.04 0.02 -0.02 -0.04 2.39 2.38 1iydA1 GLN 271 HE21 0.02 -0.04 -0.05 -0.04 6.97 6.86 1iydA1 GLN 271 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.60 1iydA1 VAL 272 H 0.06 0.76 0.32 -0.55 8.24 8.83 1iydA1 VAL 272 HA 0.07 0.18 0.76 -0.75 4.13 4.38 1iydA1 VAL 272 HB 0.07 0.03 0.06 -0.04 2.12 2.24 1iydA1 VAL 272 HG13 0.07 0.01 -0.28 -0.04 0.97 0.73 1iydA1 VAL 272 HG23 0.09 0.00 -0.18 -0.04 0.95 0.82 1iydA1 GLY 273 H 0.05 0.22 0.15 -0.55 8.43 8.30 1iydA1 GLY 273 HA2 0.04 -0.02 0.42 -0.51 4.01 3.94 1iydA1 GLY 273 HA3 0.05 0.05 0.58 -0.51 4.01 4.18 1iydA1 GLU 274 H 0.04 0.09 0.26 -0.55 8.60 8.43 1iydA1 GLU 274 HA 0.03 0.14 0.59 -0.75 4.29 4.30 1iydA1 GLU 274 HB2 0.03 -0.03 0.04 -0.04 2.09 2.09 1iydA1 GLU 274 HB3 0.02 0.02 0.13 -0.04 1.99 2.12 1iydA1 GLU 274 HG2 0.02 -0.00 0.04 -0.04 2.34 2.36 1iydA1 GLU 274 HG3 0.02 0.03 -0.00 -0.04 2.34 2.35 1iydA1 GLY 275 H 0.04 0.42 -0.04 -0.55 8.43 8.31 1iydA1 GLY 275 HA2 0.04 0.14 0.37 -0.51 4.01 4.05 1iydA1 GLY 275 HA3 0.03 0.08 0.59 -0.51 4.01 4.20 1iydA1 ARG 276 H 0.04 -0.04 -0.14 -0.55 8.46 7.77 1iydA1 ARG 276 HA 0.03 0.32 0.82 -0.75 4.34 4.76 1iydA1 ARG 276 HB2 0.03 -0.01 -0.04 -0.04 1.90 1.84 1iydA1 ARG 276 HB3 0.02 -0.08 0.19 -0.04 1.80 1.88 1iydA1 ARG 276 HG2 0.02 0.03 -0.36 -0.04 1.67 1.33 1iydA1 ARG 276 HG3 0.02 -0.05 -0.05 -0.04 1.67 1.55 1iydA1 ARG 276 HD2 0.02 0.21 0.03 -0.04 3.22 3.44 1iydA1 ARG 276 HD3 0.02 -0.04 -0.04 -0.04 3.22 3.12 1iydA1 CYS 277 H 0.02 0.19 0.13 -0.55 8.50 8.29 1iydA1 CYS 277 HA 0.04 -0.01 0.45 -0.75 4.58 4.30 1iydA1 CYS 277 HB2 0.02 0.20 0.08 -0.04 2.97 3.22 1iydA1 CYS 277 HB3 0.02 -0.03 0.12 -0.04 2.97 3.04 1iydA1 GLY 278 H 0.05 0.04 0.17 -0.55 8.43 8.14 1iydA1 GLY 278 HA2 0.04 0.21 0.54 -0.51 4.01 4.29 1iydA1 GLY 278 HA3 0.06 -0.04 0.32 -0.51 4.01 3.84 1iydA1 PRO 279 HA 0.02 0.14 0.42 -0.51 4.44 4.51 1iydA1 PRO 279 HB2 0.03 0.07 -0.00 -0.04 2.28 2.33 1iydA1 PRO 279 HB3 0.02 0.10 0.11 -0.04 2.02 2.21 1iydA1 PRO 279 HG2 0.04 -0.14 0.11 -0.04 2.03 2.00 1iydA1 PRO 279 HG3 0.03 0.11 0.08 -0.04 2.03 2.22 1iydA1 PRO 279 HD2 0.05 0.09 0.21 -0.04 3.68 3.98 1iydA1 PRO 279 HD3 0.03 0.23 0.19 -0.04 3.65 4.06 1iydA1 VAL 280 H 0.04 0.13 -0.11 -0.55 8.24 7.76 1iydA1 VAL 280 HA 0.02 0.15 0.40 -0.75 4.13 3.95 1iydA1 VAL 280 HB 0.09 -0.07 -0.06 -0.04 2.12 2.04 1iydA1 VAL 280 HG13 0.07 0.03 -0.21 -0.04 0.97 0.82 1iydA1 VAL 280 HG23 0.06 0.01 -0.04 -0.04 0.95 0.94 1iydA1 THR 281 H 0.01 0.04 -0.38 -0.55 8.28 7.41 1iydA1 THR 281 HA -0.37 0.06 0.26 -0.75 4.39 3.58 1iydA1 THR 281 HB -0.05 0.08 0.05 -0.04 4.32 4.36 1iydA1 THR 281 HG23 -0.38 0.02 -0.18 -0.04 1.22 0.63 1iydA1 LYS 282 H -0.04 0.51 -0.27 -0.55 8.42 8.06 1iydA1 LYS 282 HA -0.03 0.03 0.34 -0.75 4.32 3.90 1iydA1 LYS 282 HB2 -0.00 0.13 0.13 -0.04 1.87 2.08 1iydA1 LYS 282 HB3 0.00 -0.02 -0.08 -0.04 1.79 1.66 1iydA1 LYS 282 HG2 0.01 -0.02 0.01 -0.04 1.46 1.41 1iydA1 LYS 282 HG3 0.00 0.05 -0.10 -0.04 1.46 1.37 1iydA1 LYS 282 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 1iydA1 LYS 282 HD3 0.01 -0.00 -0.09 -0.04 1.68 1.56 1iydA1 LYS 282 HE2 0.01 -0.00 -0.06 -0.04 2.99 2.91 1iydA1 LYS 282 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1iydA1 ARG 283 H -0.02 0.45 -0.19 -0.55 8.46 8.15 1iydA1 ARG 283 HA 0.01 0.01 0.37 -0.75 4.34 3.97 1iydA1 ARG 283 HB2 -0.00 0.10 0.16 -0.04 1.90 2.11 1iydA1 ARG 283 HB3 0.01 0.00 -0.02 -0.04 1.80 1.75 1iydA1 ARG 283 HG2 0.01 -0.03 0.03 -0.04 1.67 1.64 1iydA1 ARG 283 HG3 0.01 0.15 0.07 -0.04 1.67 1.86 1iydA1 ARG 283 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.14 1iydA1 ARG 283 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.12 1iydA1 ILE 284 H -0.08 0.52 -0.18 -0.55 8.25 7.97 1iydA1 ILE 284 HA -0.04 0.02 0.29 -0.75 4.18 3.69 1iydA1 ILE 284 HB -0.34 0.08 0.06 -0.04 1.89 1.65 1iydA1 ILE 284 HG12 -0.08 0.37 0.05 -0.04 1.49 1.78 1iydA1 ILE 284 HG13 -0.09 -0.07 -0.11 -0.04 1.21 0.90 1iydA1 ILE 284 HG23 -0.19 -0.02 -0.15 -0.04 0.93 0.53 1iydA1 ILE 284 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.73 1iydA1 GLN 285 H -0.14 0.75 -0.10 -0.55 8.47 8.44 1iydA1 GLN 285 HA -0.13 -0.05 0.40 -0.75 4.36 3.82 1iydA1 GLN 285 HB2 -0.12 0.09 0.09 -0.04 2.15 2.17 1iydA1 GLN 285 HB3 0.03 0.07 0.15 -0.04 2.02 2.22 1iydA1 GLN 285 HG2 0.39 -0.07 -0.07 -0.04 2.40 2.61 1iydA1 GLN 285 HG3 0.11 -0.07 0.09 -0.04 2.39 2.48 1iydA1 GLN 285 HE21 0.05 0.37 0.25 -0.04 6.97 7.60 1iydA1 GLN 285 HE22 0.09 0.09 0.21 -0.04 7.69 8.04 1iydA1 GLN 286 H 0.04 0.79 -0.05 -0.55 8.47 8.71 1iydA1 GLN 286 HA 0.18 -0.03 0.40 -0.75 4.36 4.15 1iydA1 GLN 286 HB2 0.04 0.13 0.12 -0.04 2.15 2.41 1iydA1 GLN 286 HB3 0.06 -0.08 0.02 -0.04 2.02 1.98 1iydA1 GLN 286 HG2 0.07 -0.08 0.03 -0.04 2.40 2.38 1iydA1 GLN 286 HG3 0.04 0.41 0.11 -0.04 2.39 2.91 1iydA1 GLN 286 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.90 1iydA1 GLN 286 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.65 1iydA1 ALA 287 H 0.04 0.62 -0.19 -0.55 8.40 8.33 1iydA1 ALA 287 HA 0.04 -0.01 0.38 -0.75 4.34 3.99 1iydA1 ALA 287 HB3 0.05 0.03 0.05 -0.04 1.41 1.50 1iydA1 PHE 288 H 0.07 0.52 -0.26 -0.55 8.34 8.12 1iydA1 PHE 288 HA -0.18 -0.00 0.41 -0.75 4.62 4.09 1iydA1 PHE 288 HB2 -0.28 0.02 0.06 -0.04 3.15 2.91 1iydA1 PHE 288 HB3 -0.49 0.20 0.20 -0.04 3.06 2.93 1iydA1 PHE 288 HD2 -1.07 0.03 -0.08 -0.04 7.28 6.11 1iydA1 PHE 288 HE2 -0.51 -0.03 -0.04 -0.04 7.38 6.76 1iydA1 PHE 288 HZ -0.46 -0.01 -0.01 -0.04 7.32 6.79 1iydA1 PHE 289 H 0.07 0.56 -0.00 -0.55 8.34 8.42 1iydA1 PHE 289 HA -0.04 0.07 0.62 -0.75 4.62 4.52 1iydA1 PHE 289 HB2 0.08 0.11 0.13 -0.04 3.15 3.43 1iydA1 PHE 289 HB3 0.12 -0.04 0.05 -0.04 3.06 3.15 1iydA1 PHE 289 HD2 0.17 0.03 0.00 -0.04 7.28 7.45 1iydA1 PHE 289 HE2 0.23 0.02 0.02 -0.04 7.38 7.60 1iydA1 PHE 289 HZ 0.15 -0.04 0.02 -0.04 7.32 7.42 1iydA1 GLY 290 H 0.06 0.67 -0.14 -0.55 8.43 8.47 1iydA1 GLY 290 HA2 0.04 0.00 0.39 -0.51 4.01 3.93 1iydA1 GLY 290 HA3 0.00 0.15 0.31 -0.51 4.01 3.96 1iydA1 LEU 291 H -0.32 0.30 -1.03 -0.55 8.37 6.77 1iydA1 LEU 291 HA -0.13 0.18 0.45 -0.75 4.35 4.10 1iydA1 LEU 291 HB2 -1.20 0.27 0.11 -0.04 1.64 0.77 1iydA1 LEU 291 HB3 -0.53 -0.12 -0.03 -0.04 1.64 0.92 1iydA1 LEU 291 HG -0.14 0.22 0.05 -0.04 1.64 1.73 1iydA1 LEU 291 HD13 -0.13 0.02 0.05 -0.04 0.93 0.82 1iydA1 LEU 291 HD23 0.17 -0.02 -0.13 -0.04 0.89 0.87 1iydA1 PHE 292 H -0.30 0.69 -0.03 -0.55 8.34 8.14 1iydA1 PHE 292 HA 0.12 0.08 0.71 -0.75 4.62 4.78 1iydA1 PHE 292 HB2 0.03 0.06 0.14 -0.04 3.15 3.35 1iydA1 PHE 292 HB3 0.06 0.21 0.22 -0.04 3.06 3.51 1iydA1 PHE 292 HD2 -0.08 0.02 0.04 -0.04 7.28 7.21 1iydA1 PHE 292 HE2 -0.78 -0.03 -0.07 -0.04 7.38 6.46 1iydA1 PHE 292 HZ -1.66 -0.06 -0.02 -0.04 7.32 5.54 1iydA1 THR 293 H 0.06 0.14 -0.32 -0.55 8.28 7.61 1iydA1 THR 293 HA 0.12 0.15 0.77 -0.75 4.39 4.68 1iydA1 THR 293 HB 0.01 0.03 0.09 -0.04 4.32 4.41 1iydA1 THR 293 HG23 0.09 0.04 -0.06 -0.04 1.22 1.25 1iydA1 GLY 294 H -0.09 0.19 -0.20 -0.55 8.43 7.79 1iydA1 GLY 294 HA2 -0.33 0.07 0.29 -0.51 4.01 3.53 1iydA1 GLY 294 HA3 -0.97 0.11 0.58 -0.51 4.01 3.22 1iydA1 GLU 295 H -0.10 0.10 -0.09 -0.55 8.60 7.97 1iydA1 GLU 295 HA -0.07 0.09 0.46 -0.75 4.29 4.03 1iydA1 GLU 295 HB2 -0.02 -0.08 0.10 -0.04 2.09 2.05 1iydA1 GLU 295 HB3 -0.02 -0.00 0.01 -0.04 1.99 1.95 1iydA1 GLU 295 HG2 -0.03 0.03 -0.03 -0.04 2.34 2.27 1iydA1 GLU 295 HG3 -0.05 -0.01 -0.10 -0.04 2.34 2.14 1iydA1 THR 296 H -0.05 0.38 -0.29 -0.55 8.28 7.76 1iydA1 THR 296 HA 0.00 0.12 0.66 -0.75 4.39 4.42 1iydA1 THR 296 HB -0.03 -0.12 -0.29 -0.04 4.32 3.84 1iydA1 THR 296 HG23 0.12 0.03 -0.13 -0.04 1.22 1.20 1iydA1 GLU 297 H -0.03 0.15 0.07 -0.55 8.60 8.25 1iydA1 GLU 297 HA -0.05 0.11 0.41 -0.75 4.29 4.02 1iydA1 GLU 297 HB2 -0.08 0.09 0.06 -0.04 2.09 2.12 1iydA1 GLU 297 HB3 -0.14 -0.03 0.12 -0.04 1.99 1.89 1iydA1 GLU 297 HG2 -0.19 -0.08 -0.40 -0.04 2.34 1.62 1iydA1 GLU 297 HG3 -0.10 0.04 -0.05 -0.04 2.34 2.19 1iydA1 ASP 298 H -0.02 0.22 0.13 -0.55 8.40 8.18 1iydA1 ASP 298 HA 0.06 0.09 0.59 -0.75 4.63 4.62 1iydA1 ASP 298 HB2 0.08 0.17 0.17 -0.04 2.71 3.08 1iydA1 ASP 298 HB3 0.01 0.09 0.26 -0.04 2.70 3.02 1iydA1 LYS 299 H -0.63 0.57 -0.02 -0.55 8.42 7.79 1iydA1 LYS 299 HA -0.45 0.12 0.39 -0.75 4.32 3.63 1iydA1 LYS 299 HB2 -1.89 0.03 0.06 -0.04 1.87 0.02 1iydA1 LYS 299 HB3 -0.94 0.02 0.06 -0.04 1.79 0.89 1iydA1 LYS 299 HG2 -0.39 0.01 -0.03 -0.04 1.46 1.00 1iydA1 LYS 299 HG3 -0.44 -0.04 -0.14 -0.04 1.46 0.81 1iydA1 LYS 299 HD2 -0.46 0.00 0.01 -0.04 1.69 1.20 1iydA1 LYS 299 HD3 -0.28 0.00 0.01 -0.04 1.68 1.37 1iydA1 LYS 299 HE2 -0.92 -0.02 0.02 -0.04 2.99 2.03 1iydA1 LYS 299 HE3 -0.22 0.03 0.03 -0.04 2.99 2.78 1iydA1 TRP 300 H -0.35 -0.04 -0.30 -0.55 7.97 6.73 1iydA1 TRP 300 HA -0.32 0.28 0.83 -0.75 4.62 4.66 1iydA1 TRP 300 HB2 -2.28 -0.09 -0.10 -0.04 3.23 0.72 1iydA1 TRP 300 HB3 -0.57 0.03 0.01 -0.04 3.23 2.66 1iydA1 TRP 300 HD1 -0.13 0.02 -0.05 -0.04 7.22 7.01 1iydA1 TRP 300 HE1 -0.08 0.04 -0.07 -0.04 10.20 10.06 1iydA1 TRP 300 HE3 -1.25 -0.12 0.03 -0.04 7.59 6.21 1iydA1 TRP 300 HZ2 -0.07 0.12 -0.11 -0.04 7.44 7.33 1iydA1 TRP 300 HZ3 -0.28 0.12 0.03 -0.04 7.13 6.96 1iydA1 TRP 300 HH2 -0.09 0.06 -0.02 -0.04 7.19 7.10 1iydA1 GLY 301 H -0.13 0.11 -0.18 -0.55 8.43 7.68 1iydA1 GLY 301 HA2 0.02 0.06 0.32 -0.51 4.01 3.90 1iydA1 GLY 301 HA3 0.02 0.17 0.53 -0.51 4.01 4.22 1iydA1 TRP 302 H 0.20 0.07 0.04 -0.55 7.97 7.73 1iydA1 TRP 302 HA -0.05 0.19 0.77 -0.75 4.62 4.77 1iydA1 TRP 302 HB2 0.08 0.05 0.04 -0.04 3.23 3.37 1iydA1 TRP 302 HB3 -0.45 -0.07 0.17 -0.04 3.23 2.83 1iydA1 TRP 302 HD1 -0.05 0.09 -0.25 -0.04 7.22 6.97 1iydA1 TRP 302 HE1 -0.11 0.06 -0.08 -0.04 10.20 10.02 1iydA1 TRP 302 HE3 0.12 0.03 -0.02 -0.04 7.59 7.68 1iydA1 TRP 302 HZ2 -0.86 0.04 -0.05 -0.04 7.44 6.53 1iydA1 TRP 302 HZ3 -0.43 0.08 -0.04 -0.04 7.13 6.70 1iydA1 TRP 302 HH2 -1.09 0.13 0.03 -0.04 7.19 6.22 1iydA1 LEU 303 H 0.20 0.10 -0.18 -0.55 8.37 7.94 1iydA1 LEU 303 HA 0.27 0.26 0.95 -0.75 4.35 5.07 1iydA1 LEU 303 HB2 0.12 0.01 0.12 -0.04 1.64 1.85 1iydA1 LEU 303 HB3 0.19 0.09 -0.10 -0.04 1.64 1.77 1iydA1 LEU 303 HG 0.20 -0.19 -0.04 -0.04 1.64 1.57 1iydA1 LEU 303 HD13 0.10 0.06 -0.01 -0.04 0.93 1.04 1iydA1 LEU 303 HD23 0.32 0.03 -0.32 -0.04 0.89 0.88 1iydA1 ASP 304 H 0.18 0.62 0.20 -0.55 8.40 8.86 1iydA1 ASP 304 HA 0.11 0.09 0.61 -0.75 4.63 4.68 1iydA1 ASP 304 HB2 0.19 -0.13 0.07 -0.04 2.71 2.80 1iydA1 ASP 304 HB3 0.23 -0.04 0.17 -0.04 2.70 3.03 1iydA1 GLN 305 H 0.07 0.14 0.16 -0.55 8.47 8.29 1iydA1 GLN 305 HA 0.07 0.26 0.77 -0.75 4.36 4.70 1iydA1 GLN 305 HB2 0.04 -0.05 0.10 -0.04 2.15 2.19 1iydA1 GLN 305 HB3 0.03 0.05 0.00 -0.04 2.02 2.07 1iydA1 GLN 305 HG2 0.04 0.00 -0.19 -0.04 2.40 2.21 1iydA1 GLN 305 HG3 0.04 -0.03 0.05 -0.04 2.39 2.41 1iydA1 GLN 305 HE21 0.00 0.03 0.03 -0.04 6.97 6.99 1iydA1 GLN 305 HE22 0.02 -0.07 0.02 -0.04 7.69 7.61 1iydA1 VAL 306 H 0.05 0.65 0.25 -0.55 8.24 8.64 1iydA1 VAL 306 HA 0.05 -0.01 0.39 -0.75 4.13 3.81 1iydA1 VAL 306 HB 0.03 0.09 0.10 -0.04 2.12 2.29 1iydA1 VAL 306 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.81 1iydA1 VAL 306 HG23 0.02 0.00 -0.17 -0.04 0.95 0.76 1iydA1 ASN 307 H 0.03 0.15 -0.09 -0.55 8.53 8.08 1iydA1 ASN 307 HA 0.02 0.06 0.14 -0.75 4.76 4.22 1iydA1 ASN 307 HB2 0.02 0.44 0.38 -0.04 2.88 3.69 1iydA1 ASN 307 HB3 0.02 -0.04 0.09 -0.04 2.79 2.82 1iydA1 ASN 307 HD21 0.02 -0.05 -0.07 -0.04 7.03 6.88 1iydA1 ASN 307 HD22 0.02 0.00 -0.06 -0.04 7.74 7.66