============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. PHE 2 1.000 31.761 39.129 36.754 -99.200 -91.000 TYR 16 0.840 28.703 39.970 32.036 -99.200 -91.000 TYR 17 0.840 29.326 46.910 35.059 -99.200 -91.000 HIS 20 0.900 28.447 47.270 25.674 -99.200 -91.000 HIS 30 0.900 18.000 39.217 33.571 -99.200 -91.000 PHE 32 1.000 12.435 32.033 35.950 -99.200 -91.000 HIS 37 0.900 25.356 38.744 26.909 -99.200 -91.000 TRP 39 1.040 17.300 43.970 28.531 -99.200 -91.000 TRP6 39 1.020 15.225 45.049 28.304 -99.200 -91.000 TYR 51 0.840 18.569 57.254 24.116 -99.200 -91.000 TYR 56 0.840 21.152 44.818 37.237 -99.200 -91.000 PHE 61 1.000 17.522 34.215 37.532 -99.200 -91.000 TYR 71 0.840 18.024 34.143 44.519 -99.200 -91.000 TYR 73 0.840 10.938 41.768 42.292 -99.200 -91.000 PHE 76 1.000 15.305 39.562 43.019 -99.200 -91.000 PHE 97 1.000 10.424 40.715 28.921 -99.200 -91.000 TYR 107 0.840 16.511 53.121 42.499 -99.200 -91.000 TYR 111 0.840 16.960 51.993 47.385 -99.200 -91.000 PHE 121 1.000 7.165 50.663 35.470 -99.200 -91.000 PHE 128 1.000 -0.818 41.059 45.607 -99.200 -91.000 PHE 144 1.000 0.231 29.351 37.775 -99.200 -91.000 PHE 145 1.000 2.038 32.878 41.033 -99.200 -91.000 TYR 157 0.840 19.436 21.340 34.247 -99.200 -91.000 PHE 159 1.000 9.557 25.889 34.764 -99.200 -91.000 TYR 160 0.840 15.403 26.375 32.974 -99.200 -91.000 PHE 163 1.000 9.528 30.512 31.599 -99.200 -91.000 PHE 164 1.000 13.127 29.887 27.774 -99.200 -91.000 PHE 167 1.000 10.206 34.404 27.786 -99.200 -91.000 TYR 168 0.840 11.169 33.365 23.335 -99.200 -91.000 TRP 187 1.040 16.791 24.292 27.746 -99.200 -91.000 TRP6 187 1.020 18.928 23.323 28.035 -99.200 -91.000 PHE 195 1.000 21.241 24.623 43.645 -99.200 -91.000 PHE 196 1.000 18.033 28.879 47.217 -99.200 -91.000 TRP 205 1.040 8.348 35.015 38.724 -99.200 -91.000 TRP6 205 1.020 7.806 32.979 37.666 -99.200 -91.000 TYR 206 0.840 3.488 34.610 45.198 -99.200 -91.000 PHE 209 1.000 6.296 44.456 42.267 -99.200 -91.000 HIS 224 0.900 1.735 42.649 29.613 -99.200 -91.000 PHE 240 1.000 2.339 49.426 35.989 -99.200 -91.000 HIS 241 0.900 -4.352 52.423 30.328 -99.200 -91.000 TYR 249 0.840 -2.062 50.129 28.389 -99.200 -91.000 HIS 257 0.900 6.523 37.281 29.641 -99.200 -91.000 TRP 261 1.040 14.342 36.962 18.641 -99.200 -91.000 TRP6 261 1.020 16.642 37.471 18.650 -99.200 -91.000 HIS 263 0.900 5.236 40.620 18.119 -99.200 -91.000 PHE 274 1.000 8.827 56.709 28.379 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a8uA1 PRO 1 HA -0.11 -0.08 0.24 -0.51 4.44 3.98 1a8uA1 PRO 1 HB2 -1.04 0.09 -0.00 -0.04 2.28 1.30 1a8uA1 PRO 1 HB3 -0.36 -0.02 0.07 -0.04 2.02 1.67 1a8uA1 PRO 1 HG2 -0.46 -0.04 0.11 -0.04 2.03 1.61 1a8uA1 PRO 1 HG3 -0.22 -0.04 0.09 -0.04 2.03 1.82 1a8uA1 PRO 1 HD2 -0.81 0.21 0.22 -0.04 3.68 3.26 1a8uA1 PRO 1 HD3 -0.16 -0.07 0.09 -0.04 3.65 3.46 1a8uA1 PHE 2 H 0.21 0.22 0.15 -0.55 8.34 8.37 1a8uA1 PHE 2 HA 0.18 0.35 0.96 -0.75 4.62 5.36 1a8uA1 PHE 2 HB2 0.08 -0.03 -0.05 -0.04 3.15 3.10 1a8uA1 PHE 2 HB3 0.09 -0.08 -0.19 -0.04 3.06 2.84 1a8uA1 PHE 2 HD2 0.12 -0.07 -0.42 -0.04 7.28 6.87 1a8uA1 PHE 2 HE2 0.17 0.11 -0.06 -0.04 7.38 7.55 1a8uA1 PHE 2 HZ 0.16 0.02 -0.02 -0.04 7.32 7.44 1a8uA1 ILE 3 H 0.19 0.62 0.27 -0.55 8.25 8.78 1a8uA1 ILE 3 HA 0.01 0.16 0.81 -0.75 4.18 4.40 1a8uA1 ILE 3 HB -0.19 -0.04 0.07 -0.04 1.89 1.69 1a8uA1 ILE 3 HG12 -0.30 0.06 -0.01 -0.04 1.49 1.20 1a8uA1 ILE 3 HG13 -0.55 -0.04 -0.37 -0.04 1.21 0.21 1a8uA1 ILE 3 HG23 -0.15 0.01 -0.25 -0.04 0.93 0.50 1a8uA1 ILE 3 HD13 -0.84 0.01 -0.09 -0.04 0.88 -0.08 1a8uA1 THR 4 H 0.02 0.20 0.11 -0.55 8.28 8.05 1a8uA1 THR 4 HA 0.04 0.10 0.75 -0.75 4.39 4.52 1a8uA1 THR 4 HB 0.00 0.04 0.13 -0.04 4.32 4.46 1a8uA1 THR 4 HG23 0.00 -0.01 -0.06 -0.04 1.22 1.11 1a8uA1 VAL 5 H 0.02 0.64 0.45 -0.55 8.24 8.79 1a8uA1 VAL 5 HA -0.02 0.26 1.00 -0.75 4.13 4.61 1a8uA1 VAL 5 HB -0.00 -0.02 0.14 -0.04 2.12 2.20 1a8uA1 VAL 5 HG13 -0.04 0.02 -0.13 -0.04 0.97 0.78 1a8uA1 VAL 5 HG23 0.03 -0.01 -0.10 -0.04 0.95 0.83 1a8uA1 GLY 6 H -0.00 0.24 0.28 -0.55 8.43 8.41 1a8uA1 GLY 6 HA2 -0.01 0.11 0.31 -0.51 4.01 3.91 1a8uA1 GLY 6 HA3 -0.01 0.09 0.50 -0.51 4.01 4.08 1a8uA1 GLN 7 H -0.02 0.27 0.19 -0.55 8.47 8.37 1a8uA1 GLN 7 HA -0.02 0.19 0.97 -0.75 4.36 4.75 1a8uA1 GLN 7 HB2 -0.01 -0.01 -0.12 -0.04 2.15 1.97 1a8uA1 GLN 7 HB3 -0.02 -0.04 0.05 -0.04 2.02 1.98 1a8uA1 GLN 7 HG2 -0.01 -0.04 -0.11 -0.04 2.40 2.20 1a8uA1 GLN 7 HG3 -0.02 0.05 -0.27 -0.04 2.39 2.12 1a8uA1 GLN 7 HE21 -0.01 -0.02 -0.40 -0.04 6.97 6.50 1a8uA1 GLN 7 HE22 -0.01 0.34 -0.19 -0.04 7.69 7.78 1a8uA1 GLU 8 H -0.02 0.89 0.10 -0.55 8.60 9.02 1a8uA1 GLU 8 HA -0.04 0.11 0.75 -0.75 4.29 4.36 1a8uA1 GLU 8 HB2 -0.04 -0.00 -0.11 -0.04 2.09 1.89 1a8uA1 GLU 8 HB3 -0.03 0.02 0.02 -0.04 1.99 1.95 1a8uA1 GLU 8 HG2 -0.04 0.03 -0.24 -0.04 2.34 2.04 1a8uA1 GLU 8 HG3 -0.06 0.02 -0.00 -0.04 2.34 2.25 1a8uA1 ASN 9 H -0.03 0.14 0.03 -0.55 8.53 8.13 1a8uA1 ASN 9 HA -0.02 0.06 0.30 -0.75 4.76 4.36 1a8uA1 ASN 9 HB2 -0.02 0.12 -0.10 -0.04 2.88 2.84 1a8uA1 ASN 9 HB3 -0.01 -0.02 0.20 -0.04 2.79 2.92 1a8uA1 ASN 9 HD21 -0.02 0.02 -0.01 -0.04 7.03 6.98 1a8uA1 ASN 9 HD22 -0.02 0.02 -0.01 -0.04 7.74 7.69 1a8uA1 SER 10 H -0.01 0.09 0.21 -0.55 8.46 8.20 1a8uA1 SER 10 HA -0.01 0.15 0.65 -0.75 4.49 4.53 1a8uA1 SER 10 HB2 -0.01 0.02 0.16 -0.04 3.95 4.08 1a8uA1 SER 10 HB3 -0.01 -0.03 0.12 -0.04 3.93 3.97 1a8uA1 THR 11 H -0.02 0.61 -0.22 -0.55 8.28 8.11 1a8uA1 THR 11 HA -0.02 0.23 1.00 -0.75 4.39 4.84 1a8uA1 THR 11 HB -0.02 0.06 0.08 -0.04 4.32 4.40 1a8uA1 THR 11 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.08 1a8uA1 SER 12 H -0.03 0.13 0.17 -0.55 8.46 8.19 1a8uA1 SER 12 HA -0.01 0.20 0.98 -0.75 4.49 4.90 1a8uA1 SER 12 HB2 -0.01 0.06 0.11 -0.04 3.95 4.07 1a8uA1 SER 12 HB3 -0.02 0.03 0.07 -0.04 3.93 3.97 1a8uA1 ILE 13 H -0.01 0.76 0.18 -0.55 8.25 8.63 1a8uA1 ILE 13 HA 0.01 0.10 0.77 -0.75 4.18 4.30 1a8uA1 ILE 13 HB 0.00 -0.09 0.00 -0.04 1.89 1.77 1a8uA1 ILE 13 HG12 -0.02 0.01 -0.23 -0.04 1.49 1.22 1a8uA1 ILE 13 HG13 -0.02 -0.04 -0.51 -0.04 1.21 0.60 1a8uA1 ILE 13 HG23 0.03 0.01 -0.17 -0.04 0.93 0.76 1a8uA1 ILE 13 HD13 -0.04 0.01 -0.27 -0.04 0.88 0.54 1a8uA1 ASP 14 H 0.04 0.18 0.14 -0.55 8.40 8.22 1a8uA1 ASP 14 HA 0.09 0.23 0.88 -0.75 4.63 5.09 1a8uA1 ASP 14 HB2 -0.09 -0.01 0.03 -0.04 2.71 2.61 1a8uA1 ASP 14 HB3 0.12 0.05 -0.19 -0.04 2.70 2.64 1a8uA1 LEU 15 H 0.17 0.84 0.33 -0.55 8.37 9.16 1a8uA1 LEU 15 HA 0.29 0.07 0.98 -0.75 4.35 4.94 1a8uA1 LEU 15 HB2 0.08 0.00 0.15 -0.04 1.64 1.84 1a8uA1 LEU 15 HB3 0.29 0.13 0.09 -0.04 1.64 2.11 1a8uA1 LEU 15 HG 0.09 0.01 -0.03 -0.04 1.64 1.67 1a8uA1 LEU 15 HD13 0.06 0.01 -0.06 -0.04 0.93 0.90 1a8uA1 LEU 15 HD23 0.19 0.02 -0.17 -0.04 0.89 0.89 1a8uA1 TYR 16 H 0.38 0.08 0.16 -0.55 8.29 8.36 1a8uA1 TYR 16 HA -0.51 0.42 0.79 -0.75 4.56 4.50 1a8uA1 TYR 16 HB2 -0.03 0.15 -0.08 -0.04 3.06 3.06 1a8uA1 TYR 16 HB3 0.01 -0.24 0.09 -0.04 2.98 2.79 1a8uA1 TYR 16 HD2 -0.49 -0.10 -0.11 -0.04 7.15 6.42 1a8uA1 TYR 16 HE2 -0.17 -0.06 -0.08 -0.04 6.85 6.51 1a8uA1 TYR 17 H -0.85 0.74 0.28 -0.55 8.29 7.90 1a8uA1 TYR 17 HA -0.16 0.01 0.75 -0.75 4.56 4.42 1a8uA1 TYR 17 HB2 -0.05 0.22 0.22 -0.04 3.06 3.41 1a8uA1 TYR 17 HB3 -0.06 -0.07 -0.29 -0.04 2.98 2.52 1a8uA1 TYR 17 HD2 -0.16 0.05 -0.32 -0.04 7.15 6.68 1a8uA1 TYR 17 HE2 -0.09 0.04 -0.23 -0.04 6.85 6.53 1a8uA1 GLU 18 H -0.07 0.55 0.35 -0.55 8.60 8.88 1a8uA1 GLU 18 HA -0.61 0.20 0.79 -0.75 4.29 3.92 1a8uA1 GLU 18 HB2 -0.04 -0.10 -0.00 -0.04 2.09 1.91 1a8uA1 GLU 18 HB3 -0.52 0.02 -0.01 -0.04 1.99 1.44 1a8uA1 GLU 18 HG2 -0.11 0.10 0.03 -0.04 2.34 2.32 1a8uA1 GLU 18 HG3 -0.17 -0.05 -0.43 -0.04 2.34 1.66 1a8uA1 ASP 19 H -0.62 0.23 0.03 -0.55 8.40 7.49 1a8uA1 ASP 19 HA -0.14 0.22 0.86 -0.75 4.63 4.81 1a8uA1 ASP 19 HB2 0.03 -0.00 -0.25 -0.04 2.71 2.45 1a8uA1 ASP 19 HB3 -0.16 -0.04 0.10 -0.04 2.70 2.57 1a8uA1 HIS 20 H -0.05 0.64 0.26 -0.55 8.41 8.72 1a8uA1 HIS 20 HA -0.01 0.19 1.02 -0.75 4.63 5.09 1a8uA1 HIS 20 HB2 0.01 -0.00 0.05 -0.04 3.26 3.29 1a8uA1 HIS 20 HB3 0.01 -0.01 0.08 -0.04 3.20 3.23 1a8uA1 HIS 20 HD2 0.04 -0.00 -0.13 -0.04 6.97 6.83 1a8uA1 HIS 20 HE1 -0.01 0.02 -0.03 -0.04 7.75 7.69 1a8uA1 GLY 21 H 0.10 0.06 0.17 -0.55 8.43 8.23 1a8uA1 GLY 21 HA2 0.04 -0.00 0.34 -0.51 4.01 3.88 1a8uA1 GLY 21 HA3 0.06 0.22 0.44 -0.51 4.01 4.23 1a8uA1 ALA 22 H 0.02 0.45 0.07 -0.55 8.40 8.38 1a8uA1 ALA 22 HA 0.01 0.11 0.53 -0.75 4.34 4.24 1a8uA1 ALA 22 HB3 -0.00 -0.00 -0.10 -0.04 1.41 1.27 1a8uA1 GLY 23 H -0.01 0.15 0.11 -0.55 8.43 8.14 1a8uA1 GLY 23 HA2 -0.04 -0.01 0.32 -0.51 4.01 3.77 1a8uA1 GLY 23 HA3 -0.07 0.45 0.91 -0.51 4.01 4.79 1a8uA1 GLN 24 H -0.05 0.20 0.19 -0.55 8.47 8.26 1a8uA1 GLN 24 HA 0.03 0.13 0.54 -0.75 4.36 4.31 1a8uA1 GLN 24 HB2 0.04 -0.03 0.17 -0.04 2.15 2.29 1a8uA1 GLN 24 HB3 0.23 -0.05 0.13 -0.04 2.02 2.29 1a8uA1 GLN 24 HG2 0.08 0.03 -0.12 -0.04 2.40 2.35 1a8uA1 GLN 24 HG3 0.04 0.21 0.20 -0.04 2.39 2.80 1a8uA1 GLN 24 HE21 -0.00 -0.05 -0.04 -0.04 6.97 6.84 1a8uA1 GLN 24 HE22 0.01 0.41 0.09 -0.04 7.69 8.16 1a8uA1 PRO 25 HA 0.03 0.14 0.52 -0.51 4.44 4.62 1a8uA1 PRO 25 HB2 -0.01 -0.10 0.00 -0.04 2.28 2.13 1a8uA1 PRO 25 HB3 -0.01 -0.02 0.00 -0.04 2.02 1.95 1a8uA1 PRO 25 HG2 -0.00 0.03 0.11 -0.04 2.03 2.13 1a8uA1 PRO 25 HG3 0.00 0.03 0.11 -0.04 2.03 2.13 1a8uA1 PRO 25 HD2 0.01 0.28 0.18 -0.04 3.68 4.11 1a8uA1 PRO 25 HD3 0.01 0.11 0.32 -0.04 3.65 4.06 1a8uA1 VAL 26 H -0.01 0.72 0.37 -0.55 8.24 8.78 1a8uA1 VAL 26 HA -0.09 0.15 0.92 -0.75 4.13 4.36 1a8uA1 VAL 26 HB -0.11 -0.05 0.08 -0.04 2.12 2.01 1a8uA1 VAL 26 HG13 -0.22 -0.04 -0.23 -0.04 0.97 0.43 1a8uA1 VAL 26 HG23 -0.22 0.05 -0.19 -0.04 0.95 0.55 1a8uA1 VAL 27 H -0.11 0.85 0.29 -0.55 8.24 8.72 1a8uA1 VAL 27 HA -0.09 0.26 0.85 -0.75 4.13 4.39 1a8uA1 VAL 27 HB -0.08 -0.03 0.17 -0.04 2.12 2.14 1a8uA1 VAL 27 HG13 0.04 -0.02 -0.19 -0.04 0.97 0.75 1a8uA1 VAL 27 HG23 -0.06 0.01 -0.16 -0.04 0.95 0.70 1a8uA1 LEU 28 H -0.25 0.66 0.39 -0.55 8.37 8.62 1a8uA1 LEU 28 HA -0.69 0.25 0.92 -0.75 4.35 4.07 1a8uA1 LEU 28 HB2 -0.94 -0.06 0.15 -0.04 1.64 0.75 1a8uA1 LEU 28 HB3 -3.21 -0.09 -0.03 -0.04 1.64 -1.73 1a8uA1 LEU 28 HG -0.45 0.15 -0.15 -0.04 1.64 1.15 1a8uA1 LEU 28 HD13 -0.41 -0.02 -0.15 -0.04 0.93 0.31 1a8uA1 LEU 28 HD23 -0.73 0.02 -0.25 -0.04 0.89 -0.12 1a8uA1 ILE 29 H 0.02 0.69 0.30 -0.55 8.25 8.71 1a8uA1 ILE 29 HA -0.04 0.12 0.93 -0.75 4.18 4.45 1a8uA1 ILE 29 HB 0.10 -0.07 0.19 -0.04 1.89 2.07 1a8uA1 ILE 29 HG12 0.05 0.04 -0.29 -0.04 1.49 1.25 1a8uA1 ILE 29 HG13 -0.01 0.11 -0.32 -0.04 1.21 0.94 1a8uA1 ILE 29 HG23 -0.12 0.01 -0.03 -0.04 0.93 0.75 1a8uA1 ILE 29 HD13 0.10 0.00 -0.14 -0.04 0.88 0.80 1a8uA1 HIS 30 H 0.37 0.18 0.10 -0.55 8.41 8.52 1a8uA1 HIS 30 HA 0.24 0.05 0.38 -0.75 4.63 4.56 1a8uA1 HIS 30 HB2 -0.04 -0.07 0.04 -0.04 3.26 3.16 1a8uA1 HIS 30 HB3 0.20 0.04 -0.14 -0.04 3.20 3.25 1a8uA1 HIS 30 HD2 -0.03 0.35 0.13 -0.04 6.97 7.38 1a8uA1 HIS 30 HE1 -0.17 0.12 -0.24 -0.04 7.75 7.41 1a8uA1 GLY 31 H 0.28 0.07 0.11 -0.55 8.43 8.34 1a8uA1 GLY 31 HA2 0.11 0.08 0.90 -0.51 4.01 4.59 1a8uA1 GLY 31 HA3 0.39 0.04 0.33 -0.51 4.01 4.26 1a8uA1 PHE 32 H 0.32 0.05 0.20 -0.55 8.34 8.36 1a8uA1 PHE 32 HA -0.17 0.11 0.51 -0.75 4.62 4.31 1a8uA1 PHE 32 HB2 0.21 -0.00 0.09 -0.04 3.15 3.40 1a8uA1 PHE 32 HB3 0.20 -0.04 0.12 -0.04 3.06 3.30 1a8uA1 PHE 32 HD2 0.12 -0.05 -0.19 -0.04 7.28 7.13 1a8uA1 PHE 32 HE2 -0.04 0.05 0.01 -0.04 7.38 7.36 1a8uA1 PHE 32 HZ 0.06 0.10 0.05 -0.04 7.32 7.48 1a8uA1 PRO 33 HA -0.63 0.05 0.38 -0.51 4.44 3.73 1a8uA1 PRO 33 HB2 -0.43 0.13 0.26 -0.04 2.28 2.20 1a8uA1 PRO 33 HB3 -1.78 0.04 0.11 -0.04 2.02 0.34 1a8uA1 PRO 33 HG2 -0.33 0.02 0.04 -0.04 2.03 1.72 1a8uA1 PRO 33 HG3 -0.67 0.03 0.05 -0.04 2.03 1.41 1a8uA1 PRO 33 HD2 0.09 0.02 0.05 -0.04 3.68 3.80 1a8uA1 PRO 33 HD3 -0.10 0.11 0.22 -0.04 3.65 3.84 1a8uA1 LEU 34 H 0.05 0.39 0.11 -0.55 8.37 8.38 1a8uA1 LEU 34 HA -0.08 0.19 0.67 -0.75 4.35 4.38 1a8uA1 LEU 34 HB2 0.04 0.05 0.10 -0.04 1.64 1.79 1a8uA1 LEU 34 HB3 -0.08 -0.17 0.19 -0.04 1.64 1.53 1a8uA1 LEU 34 HG 0.10 0.05 -0.30 -0.04 1.64 1.44 1a8uA1 LEU 34 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.82 1a8uA1 LEU 34 HD23 -0.05 0.03 -0.12 -0.04 0.89 0.71 1a8uA1 SER 35 H -0.24 0.17 0.20 -0.55 8.46 8.05 1a8uA1 SER 35 HA -1.16 0.19 0.52 -0.75 4.49 3.29 1a8uA1 SER 35 HB2 -0.23 -0.04 0.16 -0.04 3.95 3.80 1a8uA1 SER 35 HB3 -0.19 0.19 -0.16 -0.04 3.93 3.73 1a8uA1 GLY 36 H -0.11 0.23 0.02 -0.55 8.43 8.03 1a8uA1 GLY 36 HA2 0.41 0.10 0.44 -0.51 4.01 4.46 1a8uA1 GLY 36 HA3 0.17 0.13 0.20 -0.51 4.01 4.00 1a8uA1 HIS 37 H -0.05 0.09 -0.33 -0.55 8.41 7.57 1a8uA1 HIS 37 HA 0.14 0.14 0.34 -0.75 4.63 4.49 1a8uA1 HIS 37 HB2 -0.01 -0.02 -0.03 -0.04 3.26 3.17 1a8uA1 HIS 37 HB3 0.03 0.04 0.01 -0.04 3.20 3.24 1a8uA1 HIS 37 HD2 0.15 0.01 -0.19 -0.04 6.97 6.89 1a8uA1 HIS 37 HE1 -0.05 0.07 -0.04 -0.04 7.75 7.68 1a8uA1 SER 38 H 0.03 0.44 -0.40 -0.55 8.46 7.98 1a8uA1 SER 38 HA 0.01 0.09 0.40 -0.75 4.49 4.23 1a8uA1 SER 38 HB2 -0.17 -0.02 0.09 -0.04 3.95 3.82 1a8uA1 SER 38 HB3 -0.10 -0.09 0.13 -0.04 3.93 3.82 1a8uA1 TRP 39 H 0.31 0.51 -0.42 -0.55 7.97 7.82 1a8uA1 TRP 39 HA 0.04 0.10 0.59 -0.75 4.62 4.60 1a8uA1 TRP 39 HB2 0.08 0.26 0.04 -0.04 3.23 3.58 1a8uA1 TRP 39 HB3 0.05 -0.08 0.08 -0.04 3.23 3.24 1a8uA1 TRP 39 HD1 0.08 0.09 0.06 -0.04 7.22 7.41 1a8uA1 TRP 39 HE1 0.10 -0.09 -0.52 -0.04 10.20 9.64 1a8uA1 TRP 39 HE3 0.01 -0.08 -0.05 -0.04 7.59 7.44 1a8uA1 TRP 39 HZ2 0.12 0.13 -0.31 -0.04 7.44 7.33 1a8uA1 TRP 39 HZ3 0.03 0.03 -0.16 -0.04 7.13 6.98 1a8uA1 TRP 39 HH2 0.11 0.05 -0.46 -0.04 7.19 6.86 1a8uA1 GLU 40 H 0.22 0.44 -0.39 -0.55 8.60 8.33 1a8uA1 GLU 40 HA 0.17 0.02 0.12 -0.75 4.29 3.85 1a8uA1 GLU 40 HB2 0.10 0.00 0.03 -0.04 2.09 2.19 1a8uA1 GLU 40 HB3 0.14 0.13 0.12 -0.04 1.99 2.34 1a8uA1 GLU 40 HG2 0.34 -0.04 0.01 -0.04 2.34 2.61 1a8uA1 GLU 40 HG3 0.27 0.00 -0.12 -0.04 2.34 2.44 1a8uA1 ARG 41 H 0.14 0.14 -0.28 -0.55 8.46 7.90 1a8uA1 ARG 41 HA -0.04 0.11 0.50 -0.75 4.34 4.16 1a8uA1 ARG 41 HB2 -0.07 0.10 0.09 -0.04 1.90 1.98 1a8uA1 ARG 41 HB3 -0.16 0.01 0.06 -0.04 1.80 1.67 1a8uA1 ARG 41 HG2 -0.36 0.02 0.01 -0.04 1.67 1.29 1a8uA1 ARG 41 HG3 -0.24 -0.07 0.01 -0.04 1.67 1.33 1a8uA1 ARG 41 HD2 -1.08 -0.01 0.14 -0.04 3.22 2.23 1a8uA1 ARG 41 HD3 -0.59 -0.00 0.10 -0.04 3.22 2.69 1a8uA1 GLN 42 H 0.18 0.21 -0.10 -0.55 8.47 8.22 1a8uA1 GLN 42 HA 0.08 0.09 0.56 -0.75 4.36 4.35 1a8uA1 GLN 42 HB2 0.47 0.06 0.11 -0.04 2.15 2.75 1a8uA1 GLN 42 HB3 0.18 0.04 -0.08 -0.04 2.02 2.12 1a8uA1 GLN 42 HG2 0.42 -0.00 -0.08 -0.04 2.40 2.70 1a8uA1 GLN 42 HG3 0.15 0.03 -0.07 -0.04 2.39 2.46 1a8uA1 GLN 42 HE21 0.01 0.45 0.13 -0.04 6.97 7.52 1a8uA1 GLN 42 HE22 0.05 0.01 -0.04 -0.04 7.69 7.68 1a8uA1 SER 43 H 0.18 0.62 -0.10 -0.55 8.46 8.61 1a8uA1 SER 43 HA 0.05 0.06 0.27 -0.75 4.49 4.12 1a8uA1 SER 43 HB2 0.12 0.05 -0.04 -0.04 3.95 4.03 1a8uA1 SER 43 HB3 0.10 0.01 -0.11 -0.04 3.93 3.88 1a8uA1 ALA 44 H 0.05 0.49 -0.25 -0.55 8.40 8.15 1a8uA1 ALA 44 HA 0.01 0.03 0.37 -0.75 4.34 4.00 1a8uA1 ALA 44 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 1a8uA1 ALA 45 H 0.02 0.30 -0.28 -0.55 8.40 7.90 1a8uA1 ALA 45 HA 0.02 0.03 0.43 -0.75 4.34 4.06 1a8uA1 ALA 45 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1a8uA1 LEU 46 H 0.04 0.59 -0.19 -0.55 8.37 8.26 1a8uA1 LEU 46 HA 0.14 0.06 0.28 -0.75 4.35 4.07 1a8uA1 LEU 46 HB2 0.02 0.04 0.04 -0.04 1.64 1.71 1a8uA1 LEU 46 HB3 0.03 0.01 -0.15 -0.04 1.64 1.49 1a8uA1 LEU 46 HG -0.03 0.00 -0.06 -0.04 1.64 1.51 1a8uA1 LEU 46 HD13 -0.12 -0.03 -0.23 -0.04 0.93 0.50 1a8uA1 LEU 46 HD23 -0.30 0.01 -0.14 -0.04 0.89 0.41 1a8uA1 LEU 47 H 0.06 0.61 -0.14 -0.55 8.37 8.35 1a8uA1 LEU 47 HA 0.07 0.16 0.53 -0.75 4.35 4.37 1a8uA1 LEU 47 HB2 0.02 0.06 0.15 -0.04 1.64 1.82 1a8uA1 LEU 47 HB3 0.02 -0.06 0.05 -0.04 1.64 1.61 1a8uA1 LEU 47 HG 0.06 0.12 0.03 -0.04 1.64 1.81 1a8uA1 LEU 47 HD13 -0.02 -0.05 -0.09 -0.04 0.93 0.73 1a8uA1 LEU 47 HD23 0.09 0.02 -0.11 -0.04 0.89 0.85 1a8uA1 ASP 48 H 0.04 0.50 -0.19 -0.55 8.40 8.20 1a8uA1 ASP 48 HA 0.01 -0.00 0.32 -0.75 4.63 4.20 1a8uA1 ASP 48 HB2 0.02 0.11 0.17 -0.04 2.71 2.97 1a8uA1 ASP 48 HB3 0.01 -0.04 0.02 -0.04 2.70 2.65 1a8uA1 ALA 49 H 0.09 0.26 -0.46 -0.55 8.40 7.74 1a8uA1 ALA 49 HA 0.02 0.05 0.53 -0.75 4.34 4.18 1a8uA1 ALA 49 HB3 0.20 -0.02 0.07 -0.04 1.41 1.62 1a8uA1 GLY 50 H 0.01 0.38 -0.35 -0.55 8.43 7.92 1a8uA1 GLY 50 HA2 -0.07 -0.01 0.33 -0.51 4.01 3.75 1a8uA1 GLY 50 HA3 -0.17 0.03 0.59 -0.51 4.01 3.95 1a8uA1 TYR 51 H 0.12 0.40 0.11 -0.55 8.29 8.36 1a8uA1 TYR 51 HA -0.01 0.12 0.83 -0.75 4.56 4.74 1a8uA1 TYR 51 HB2 -0.01 -0.11 -0.15 -0.04 3.06 2.75 1a8uA1 TYR 51 HB3 -0.02 0.11 -0.10 -0.04 2.98 2.93 1a8uA1 TYR 51 HD2 -0.02 0.09 -0.08 -0.04 7.15 7.10 1a8uA1 TYR 51 HE2 -0.02 0.00 -0.09 -0.04 6.85 6.70 1a8uA1 ARG 52 H 0.12 0.50 -0.32 -0.55 8.46 8.21 1a8uA1 ARG 52 HA 0.06 0.17 0.64 -0.75 4.34 4.46 1a8uA1 ARG 52 HB2 0.03 -0.14 -0.32 -0.04 1.90 1.43 1a8uA1 ARG 52 HB3 0.04 0.02 -0.30 -0.04 1.80 1.52 1a8uA1 ARG 52 HG2 0.02 -0.10 -0.39 -0.04 1.67 1.15 1a8uA1 ARG 52 HG3 0.02 0.13 -0.32 -0.04 1.67 1.46 1a8uA1 ARG 52 HD2 0.01 -0.01 -0.08 -0.04 3.22 3.09 1a8uA1 ARG 52 HD3 0.01 -0.00 -0.10 -0.04 3.22 3.09 1a8uA1 VAL 53 H 0.07 0.55 0.13 -0.55 8.24 8.44 1a8uA1 VAL 53 HA -0.01 0.29 0.91 -0.75 4.13 4.56 1a8uA1 VAL 53 HB 0.11 -0.08 0.06 -0.04 2.12 2.16 1a8uA1 VAL 53 HG13 -0.01 -0.03 -0.23 -0.04 0.97 0.65 1a8uA1 VAL 53 HG23 0.05 0.04 -0.25 -0.04 0.95 0.75 1a8uA1 ILE 54 H -0.05 0.78 0.36 -0.55 8.25 8.80 1a8uA1 ILE 54 HA -0.00 0.30 1.05 -0.75 4.18 4.77 1a8uA1 ILE 54 HB -0.01 -0.04 0.05 -0.04 1.89 1.84 1a8uA1 ILE 54 HG12 0.01 0.03 -0.10 -0.04 1.49 1.39 1a8uA1 ILE 54 HG13 0.01 0.01 -0.19 -0.04 1.21 0.99 1a8uA1 ILE 54 HG23 0.08 0.00 -0.14 -0.04 0.93 0.83 1a8uA1 ILE 54 HD13 -0.01 0.02 -0.25 -0.04 0.88 0.60 1a8uA1 THR 55 H 0.04 0.49 0.33 -0.55 8.28 8.60 1a8uA1 THR 55 HA 0.01 0.30 1.07 -0.75 4.39 5.02 1a8uA1 THR 55 HB 0.16 -0.12 0.09 -0.04 4.32 4.42 1a8uA1 THR 55 HG23 0.02 0.02 -0.13 -0.04 1.22 1.09 1a8uA1 TYR 56 H 0.01 0.35 0.31 -0.55 8.29 8.42 1a8uA1 TYR 56 HA 0.13 0.24 0.74 -0.75 4.56 4.91 1a8uA1 TYR 56 HB2 0.10 0.11 0.09 -0.04 3.06 3.33 1a8uA1 TYR 56 HB3 0.06 0.07 -0.07 -0.04 2.98 3.00 1a8uA1 TYR 56 HD2 0.07 0.10 -0.30 -0.04 7.15 6.97 1a8uA1 TYR 56 HE2 0.02 -0.02 -0.16 -0.04 6.85 6.65 1a8uA1 ASP 57 H 0.35 0.70 0.27 -0.55 8.40 9.18 1a8uA1 ASP 57 HA 0.25 -0.05 0.86 -0.75 4.63 4.94 1a8uA1 ASP 57 HB2 0.27 -0.02 0.25 -0.04 2.71 3.16 1a8uA1 ASP 57 HB3 0.19 0.29 -0.00 -0.04 2.70 3.14 1a8uA1 ARG 58 H 0.75 0.05 0.06 -0.55 8.46 8.77 1a8uA1 ARG 58 HA 0.27 0.03 0.36 -0.75 4.34 4.25 1a8uA1 ARG 58 HB2 -0.26 -0.02 0.00 -0.04 1.90 1.58 1a8uA1 ARG 58 HB3 0.20 0.00 -0.09 -0.04 1.80 1.87 1a8uA1 ARG 58 HG2 0.14 0.26 -0.15 -0.04 1.67 1.88 1a8uA1 ARG 58 HG3 -0.22 -0.06 0.02 -0.04 1.67 1.37 1a8uA1 ARG 58 HD2 -0.38 -0.01 -0.13 -0.04 3.22 2.65 1a8uA1 ARG 58 HD3 -1.30 -0.02 -0.09 -0.04 3.22 1.78 1a8uA1 ARG 59 H 0.26 0.06 0.12 -0.55 8.46 8.35 1a8uA1 ARG 59 HA 0.22 0.09 0.36 -0.75 4.34 4.25 1a8uA1 ARG 59 HB2 0.10 0.05 0.01 -0.04 1.90 2.02 1a8uA1 ARG 59 HB3 0.14 -0.01 0.07 -0.04 1.80 1.95 1a8uA1 ARG 59 HG2 0.30 -0.07 0.05 -0.04 1.67 1.91 1a8uA1 ARG 59 HG3 0.24 -0.01 -0.09 -0.04 1.67 1.77 1a8uA1 ARG 59 HD2 -0.23 0.11 -0.12 -0.04 3.22 2.94 1a8uA1 ARG 59 HD3 -0.31 0.08 -0.08 -0.04 3.22 2.87 1a8uA1 GLY 60 H 0.14 0.64 0.26 -0.55 8.43 8.93 1a8uA1 GLY 60 HA2 -0.04 -0.04 0.43 -0.51 4.01 3.85 1a8uA1 GLY 60 HA3 -0.05 0.00 0.47 -0.51 4.01 3.92 1a8uA1 PHE 61 H 0.23 0.56 -0.18 -0.55 8.34 8.40 1a8uA1 PHE 61 HA 0.02 0.16 0.92 -0.75 4.62 4.96 1a8uA1 PHE 61 HB2 0.23 -0.08 -0.07 -0.04 3.15 3.19 1a8uA1 PHE 61 HB3 0.06 0.30 0.03 -0.04 3.06 3.42 1a8uA1 PHE 61 HD2 0.04 0.14 -0.22 -0.04 7.28 7.20 1a8uA1 PHE 61 HE2 0.00 -0.01 -0.07 -0.04 7.38 7.27 1a8uA1 PHE 61 HZ 0.31 0.06 -0.17 -0.04 7.32 7.48 1a8uA1 GLY 62 H 0.06 0.28 0.06 -0.55 8.43 8.28 1a8uA1 GLY 62 HA2 -0.07 0.04 0.28 -0.51 4.01 3.75 1a8uA1 GLY 62 HA3 -0.05 -0.20 0.40 -0.51 4.01 3.65 1a8uA1 GLN 63 H -0.08 -0.02 0.23 -0.55 8.47 8.06 1a8uA1 GLN 63 HA -0.00 0.28 0.76 -0.75 4.36 4.65 1a8uA1 GLN 63 HB2 -0.56 -0.08 0.12 -0.04 2.15 1.59 1a8uA1 GLN 63 HB3 -0.08 0.04 0.17 -0.04 2.02 2.12 1a8uA1 GLN 63 HG2 -0.15 0.10 -0.05 -0.04 2.40 2.26 1a8uA1 GLN 63 HG3 -0.31 -0.14 -0.10 -0.04 2.39 1.80 1a8uA1 GLN 63 HE21 -0.55 0.03 -0.03 -0.04 6.97 6.38 1a8uA1 GLN 63 HE22 -0.79 -0.11 -0.03 -0.04 7.69 6.72 1a8uA1 SER 64 H 0.15 0.43 -0.05 -0.55 8.46 8.45 1a8uA1 SER 64 HA 0.37 0.06 0.63 -0.75 4.49 4.79 1a8uA1 SER 64 HB2 0.22 0.14 0.07 -0.04 3.95 4.33 1a8uA1 SER 64 HB3 0.22 -0.02 0.19 -0.04 3.93 4.28 1a8uA1 SER 65 H 0.16 0.55 0.36 -0.55 8.46 8.99 1a8uA1 SER 65 HA 0.05 0.10 0.53 -0.75 4.49 4.42 1a8uA1 SER 65 HB2 0.06 -0.08 0.11 -0.04 3.95 4.00 1a8uA1 SER 65 HB3 0.02 0.00 0.11 -0.04 3.93 4.02 1a8uA1 GLN 66 H 0.02 0.13 0.09 -0.55 8.47 8.17 1a8uA1 GLN 66 HA 0.04 0.13 0.95 -0.75 4.36 4.72 1a8uA1 GLN 66 HB2 0.01 -0.00 0.21 -0.04 2.15 2.32 1a8uA1 GLN 66 HB3 -0.05 -0.13 0.20 -0.04 2.02 2.00 1a8uA1 GLN 66 HG2 -0.04 -0.03 -0.12 -0.04 2.40 2.17 1a8uA1 GLN 66 HG3 0.02 0.10 -0.18 -0.04 2.39 2.28 1a8uA1 GLN 66 HE21 0.00 0.20 -0.18 -0.04 6.97 6.95 1a8uA1 GLN 66 HE22 -0.02 0.09 -0.12 -0.04 7.69 7.60 1a8uA1 PRO 67 HA -0.06 0.08 0.47 -0.51 4.44 4.42 1a8uA1 PRO 67 HB2 -0.08 -0.05 -0.01 -0.04 2.28 2.10 1a8uA1 PRO 67 HB3 -0.04 0.03 -0.01 -0.04 2.02 1.96 1a8uA1 PRO 67 HG2 -0.03 0.09 -0.08 -0.04 2.03 1.97 1a8uA1 PRO 67 HG3 -0.03 0.04 -0.07 -0.04 2.03 1.93 1a8uA1 PRO 67 HD2 0.10 0.19 -0.00 -0.04 3.68 3.93 1a8uA1 PRO 67 HD3 0.04 0.03 -0.33 -0.04 3.65 3.34 1a8uA1 THR 68 H -0.20 0.14 0.08 -0.55 8.28 7.76 1a8uA1 THR 68 HA -0.85 0.16 0.74 -0.75 4.39 3.70 1a8uA1 THR 68 HB -1.52 0.02 0.19 -0.04 4.32 2.97 1a8uA1 THR 68 HG23 -0.40 0.01 -0.04 -0.04 1.22 0.74 1a8uA1 THR 69 H -0.09 0.28 -0.39 -0.55 8.28 7.53 1a8uA1 THR 69 HA -0.04 0.11 0.66 -0.75 4.39 4.36 1a8uA1 THR 69 HB -0.12 0.06 -0.24 -0.04 4.32 3.98 1a8uA1 THR 69 HG23 -0.10 -0.01 -0.15 -0.04 1.22 0.92 1a8uA1 GLY 70 H -0.09 0.16 0.07 -0.55 8.43 8.02 1a8uA1 GLY 70 HA2 -0.19 0.02 0.25 -0.51 4.01 3.58 1a8uA1 GLY 70 HA3 -0.28 0.19 0.44 -0.51 4.01 3.86 1a8uA1 TYR 71 H -0.02 0.10 -0.21 -0.55 8.29 7.61 1a8uA1 TYR 71 HA -0.25 0.17 0.64 -0.75 4.56 4.37 1a8uA1 TYR 71 HB2 0.05 0.00 0.01 -0.04 3.06 3.08 1a8uA1 TYR 71 HB3 0.10 0.05 -0.16 -0.04 2.98 2.93 1a8uA1 TYR 71 HD2 0.40 -0.02 -0.24 -0.04 7.15 7.25 1a8uA1 TYR 71 HE2 0.14 0.17 -0.25 -0.04 6.85 6.87 1a8uA1 ASP 72 H -1.13 0.54 0.05 -0.55 8.40 7.32 1a8uA1 ASP 72 HA -0.32 0.16 0.53 -0.75 4.63 4.25 1a8uA1 ASP 72 HB2 -0.15 -0.00 0.07 -0.04 2.71 2.59 1a8uA1 ASP 72 HB3 -0.17 0.19 -0.22 -0.04 2.70 2.47 1a8uA1 TYR 73 H 0.01 0.25 0.13 -0.55 8.29 8.13 1a8uA1 TYR 73 HA 0.17 0.07 0.45 -0.75 4.56 4.49 1a8uA1 TYR 73 HB2 0.07 0.04 0.11 -0.04 3.06 3.24 1a8uA1 TYR 73 HB3 0.26 0.08 -0.02 -0.04 2.98 3.26 1a8uA1 TYR 73 HD2 0.31 0.01 -0.09 -0.04 7.15 7.34 1a8uA1 TYR 73 HE2 0.33 0.08 -0.10 -0.04 6.85 7.12 1a8uA1 ASP 74 H 0.01 0.09 -0.17 -0.55 8.40 7.78 1a8uA1 ASP 74 HA 0.13 0.17 0.53 -0.75 4.63 4.71 1a8uA1 ASP 74 HB2 -0.02 -0.06 0.04 -0.04 2.71 2.63 1a8uA1 ASP 74 HB3 0.02 0.08 -0.05 -0.04 2.70 2.72 1a8uA1 THR 75 H -0.13 0.07 -0.21 -0.55 8.28 7.47 1a8uA1 THR 75 HA 0.01 0.11 0.52 -0.75 4.39 4.28 1a8uA1 THR 75 HB -0.31 0.21 0.15 -0.04 4.32 4.33 1a8uA1 THR 75 HG23 -0.06 -0.01 -0.04 -0.04 1.22 1.07 1a8uA1 PHE 76 H -0.22 0.57 0.03 -0.55 8.34 8.16 1a8uA1 PHE 76 HA 0.06 0.03 0.47 -0.75 4.62 4.43 1a8uA1 PHE 76 HB2 0.06 0.02 0.07 -0.04 3.15 3.26 1a8uA1 PHE 76 HB3 0.11 -0.03 -0.02 -0.04 3.06 3.08 1a8uA1 PHE 76 HD2 -0.77 -0.03 -0.08 -0.04 7.28 6.36 1a8uA1 PHE 76 HE2 -0.19 0.04 -0.11 -0.04 7.38 7.08 1a8uA1 PHE 76 HZ 0.27 0.02 -0.11 -0.04 7.32 7.47 1a8uA1 ALA 77 H 0.31 0.55 -0.28 -0.55 8.40 8.44 1a8uA1 ALA 77 HA 0.30 0.02 0.54 -0.75 4.34 4.45 1a8uA1 ALA 77 HB3 0.39 0.02 0.04 -0.04 1.41 1.82 1a8uA1 ALA 78 H 0.19 0.44 -0.18 -0.55 8.40 8.30 1a8uA1 ALA 78 HA 0.12 0.06 0.50 -0.75 4.34 4.26 1a8uA1 ALA 78 HB3 0.12 0.02 0.14 -0.04 1.41 1.65 1a8uA1 ASP 79 H 0.11 0.55 -0.19 -0.55 8.40 8.33 1a8uA1 ASP 79 HA -0.01 0.06 0.46 -0.75 4.63 4.37 1a8uA1 ASP 79 HB2 0.16 0.15 0.18 -0.04 2.71 3.16 1a8uA1 ASP 79 HB3 0.03 -0.06 -0.03 -0.04 2.70 2.59 1a8uA1 LEU 80 H 0.06 0.46 -0.12 -0.55 8.37 8.23 1a8uA1 LEU 80 HA -0.29 -0.01 0.47 -0.75 4.35 3.76 1a8uA1 LEU 80 HB2 0.11 -0.06 0.07 -0.04 1.64 1.72 1a8uA1 LEU 80 HB3 0.04 0.13 0.16 -0.04 1.64 1.92 1a8uA1 LEU 80 HG -0.49 0.05 -0.32 -0.04 1.64 0.84 1a8uA1 LEU 80 HD13 -0.10 -0.02 -0.06 -0.04 0.93 0.71 1a8uA1 LEU 80 HD23 -0.10 -0.00 -0.14 -0.04 0.89 0.61 1a8uA1 ASN 81 H -0.09 0.67 -0.13 -0.55 8.53 8.42 1a8uA1 ASN 81 HA -0.15 0.01 0.39 -0.75 4.76 4.25 1a8uA1 ASN 81 HB2 -0.74 0.05 0.13 -0.04 2.88 2.27 1a8uA1 ASN 81 HB3 -0.20 0.13 0.18 -0.04 2.79 2.86 1a8uA1 ASN 81 HD21 0.04 -0.02 -0.06 -0.04 7.03 6.95 1a8uA1 ASN 81 HD22 -0.01 0.02 -0.06 -0.04 7.74 7.65 1a8uA1 THR 82 H -0.10 0.50 -0.25 -0.55 8.28 7.87 1a8uA1 THR 82 HA -0.08 -0.00 0.44 -0.75 4.39 3.99 1a8uA1 THR 82 HB -0.09 0.07 0.17 -0.04 4.32 4.43 1a8uA1 THR 82 HG23 -0.07 -0.01 -0.03 -0.04 1.22 1.07 1a8uA1 VAL 83 H -0.24 0.53 -0.12 -0.55 8.24 7.87 1a8uA1 VAL 83 HA -0.28 -0.01 0.40 -0.75 4.13 3.48 1a8uA1 VAL 83 HB -0.40 0.11 0.14 -0.04 2.12 1.94 1a8uA1 VAL 83 HG13 -0.31 -0.02 -0.20 -0.04 0.97 0.39 1a8uA1 VAL 83 HG23 -0.60 0.02 -0.03 -0.04 0.95 0.30 1a8uA1 LEU 84 H -0.21 0.63 -0.12 -0.55 8.37 8.12 1a8uA1 LEU 84 HA -0.14 -0.01 0.30 -0.75 4.35 3.75 1a8uA1 LEU 84 HB2 -0.15 0.08 0.10 -0.04 1.64 1.63 1a8uA1 LEU 84 HB3 -0.11 0.04 0.01 -0.04 1.64 1.54 1a8uA1 LEU 84 HG -0.30 0.15 -0.04 -0.04 1.64 1.41 1a8uA1 LEU 84 HD13 -0.59 -0.01 -0.14 -0.04 0.93 0.15 1a8uA1 LEU 84 HD23 -0.17 -0.02 -0.13 -0.04 0.89 0.54 1a8uA1 GLU 85 H -0.10 0.62 -0.11 -0.55 8.60 8.46 1a8uA1 GLU 85 HA -0.04 0.04 0.40 -0.75 4.29 3.95 1a8uA1 GLU 85 HB2 -0.05 0.06 0.13 -0.04 2.09 2.19 1a8uA1 GLU 85 HB3 -0.02 -0.05 -0.00 -0.04 1.99 1.87 1a8uA1 GLU 85 HG2 -0.00 -0.03 0.00 -0.04 2.34 2.27 1a8uA1 GLU 85 HG3 -0.03 0.16 0.07 -0.04 2.34 2.50 1a8uA1 THR 86 H -0.10 0.67 -0.08 -0.55 8.28 8.21 1a8uA1 THR 86 HA -0.06 -0.01 0.47 -0.75 4.39 4.04 1a8uA1 THR 86 HB -0.17 0.08 0.14 -0.04 4.32 4.32 1a8uA1 THR 86 HG23 -0.10 -0.04 -0.03 -0.04 1.22 1.01 1a8uA1 LEU 87 H -0.11 0.45 -0.25 -0.55 8.37 7.91 1a8uA1 LEU 87 HA -0.05 0.10 0.65 -0.75 4.35 4.29 1a8uA1 LEU 87 HB2 -0.10 0.04 -0.02 -0.04 1.64 1.52 1a8uA1 LEU 87 HB3 -0.05 -0.04 0.02 -0.04 1.64 1.53 1a8uA1 LEU 87 HG -0.24 0.11 -0.02 -0.04 1.64 1.45 1a8uA1 LEU 87 HD13 -0.14 -0.03 -0.11 -0.04 0.93 0.61 1a8uA1 LEU 87 HD23 -0.13 -0.01 -0.13 -0.04 0.89 0.58 1a8uA1 ASP 88 H -0.05 0.22 -0.50 -0.55 8.40 7.52 1a8uA1 ASP 88 HA -0.02 0.03 0.33 -0.75 4.63 4.21 1a8uA1 ASP 88 HB2 -0.02 0.02 -0.05 -0.04 2.71 2.62 1a8uA1 ASP 88 HB3 -0.01 0.05 0.08 -0.04 2.70 2.77 1a8uA1 LEU 89 H -0.05 0.34 -0.05 -0.55 8.37 8.07 1a8uA1 LEU 89 HA -0.02 0.10 0.53 -0.75 4.35 4.21 1a8uA1 LEU 89 HB2 -0.06 -0.08 0.04 -0.04 1.64 1.50 1a8uA1 LEU 89 HB3 -0.04 0.02 -0.08 -0.04 1.64 1.50 1a8uA1 LEU 89 HG -0.07 -0.00 -0.10 -0.04 1.64 1.43 1a8uA1 LEU 89 HD13 -0.06 -0.03 -0.14 -0.04 0.93 0.65 1a8uA1 LEU 89 HD23 -0.02 0.03 -0.11 -0.04 0.89 0.75 1a8uA1 GLN 90 H -0.01 0.24 0.25 -0.55 8.47 8.40 1a8uA1 GLN 90 HA 0.01 0.15 0.90 -0.75 4.36 4.67 1a8uA1 GLN 90 HB2 0.00 -0.01 0.06 -0.04 2.15 2.16 1a8uA1 GLN 90 HB3 0.01 -0.04 0.08 -0.04 2.02 2.03 1a8uA1 GLN 90 HG2 -0.00 0.16 -0.49 -0.04 2.40 2.02 1a8uA1 GLN 90 HG3 0.00 -0.05 -0.06 -0.04 2.39 2.25 1a8uA1 GLN 90 HE21 0.02 -0.06 -0.08 -0.04 6.97 6.80 1a8uA1 GLN 90 HE22 0.01 0.01 -0.12 -0.04 7.69 7.54 1a8uA1 ASP 91 H 0.01 0.15 0.09 -0.55 8.40 8.11 1a8uA1 ASP 91 HA 0.01 0.01 0.18 -0.75 4.63 4.07 1a8uA1 ASP 91 HB2 0.01 -0.06 -0.06 -0.04 2.71 2.56 1a8uA1 ASP 91 HB3 0.01 0.11 0.04 -0.04 2.70 2.82 1a8uA1 ALA 92 H 0.00 0.57 0.05 -0.55 8.40 8.48 1a8uA1 ALA 92 HA -0.01 0.34 0.60 -0.75 4.34 4.52 1a8uA1 ALA 92 HB3 -0.03 -0.02 -0.18 -0.04 1.41 1.14 1a8uA1 VAL 93 H -0.04 0.72 0.38 -0.55 8.24 8.75 1a8uA1 VAL 93 HA -0.03 0.19 0.91 -0.75 4.13 4.45 1a8uA1 VAL 93 HB -0.09 -0.03 0.17 -0.04 2.12 2.12 1a8uA1 VAL 93 HG13 -0.04 -0.03 -0.31 -0.04 0.97 0.55 1a8uA1 VAL 93 HG23 -0.06 0.03 -0.08 -0.04 0.95 0.80 1a8uA1 LEU 94 H -0.04 0.58 0.33 -0.55 8.37 8.70 1a8uA1 LEU 94 HA -0.09 0.18 0.98 -0.75 4.35 4.66 1a8uA1 LEU 94 HB2 -0.07 -0.03 0.19 -0.04 1.64 1.69 1a8uA1 LEU 94 HB3 -0.07 -0.06 -0.02 -0.04 1.64 1.45 1a8uA1 LEU 94 HG -0.04 0.08 -0.15 -0.04 1.64 1.49 1a8uA1 LEU 94 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1a8uA1 LEU 94 HD23 -0.13 0.01 -0.16 -0.04 0.89 0.56 1a8uA1 VAL 95 H -0.16 0.84 0.31 -0.55 8.24 8.68 1a8uA1 VAL 95 HA -0.11 0.19 1.04 -0.75 4.13 4.50 1a8uA1 VAL 95 HB -0.40 -0.04 0.09 -0.04 2.12 1.72 1a8uA1 VAL 95 HG13 0.04 -0.03 -0.22 -0.04 0.97 0.72 1a8uA1 VAL 95 HG23 -0.13 0.02 -0.29 -0.04 0.95 0.51 1a8uA1 GLY 96 H -0.02 0.70 0.30 -0.55 8.43 8.87 1a8uA1 GLY 96 HA2 0.25 0.21 0.93 -0.51 4.01 4.89 1a8uA1 GLY 96 HA3 0.12 0.00 -0.18 -0.51 4.01 3.45 1a8uA1 PHE 97 H 0.45 0.68 0.21 -0.55 8.34 9.14 1a8uA1 PHE 97 HA 0.06 0.31 0.89 -0.75 4.62 5.13 1a8uA1 PHE 97 HB2 -0.35 0.04 -0.06 -0.04 3.15 2.74 1a8uA1 PHE 97 HB3 -0.18 -0.09 0.08 -0.04 3.06 2.82 1a8uA1 PHE 97 HD2 -0.15 -0.09 -0.08 -0.04 7.28 6.91 1a8uA1 PHE 97 HE2 -0.27 0.01 -0.02 -0.04 7.38 7.06 1a8uA1 PHE 97 HZ -1.01 0.13 -0.07 -0.04 7.32 6.33 1a8uA1 SER 98 H -0.47 0.77 0.11 -0.55 8.46 8.33 1a8uA1 SER 98 HA -0.25 0.30 0.43 -0.75 4.49 4.22 1a8uA1 SER 98 HB2 -1.25 0.05 0.06 -0.04 3.95 2.78 1a8uA1 SER 98 HB3 -0.29 -0.14 0.09 -0.04 3.93 3.54 1a8uA1 MET 99 H 0.01 0.03 0.30 -0.55 8.47 8.26 1a8uA1 MET 99 HA 0.19 0.06 0.38 -0.75 4.52 4.40 1a8uA1 MET 99 HB2 0.06 -0.05 0.23 -0.04 2.15 2.35 1a8uA1 MET 99 HB3 0.11 0.03 -0.00 -0.04 2.03 2.13 1a8uA1 MET 99 HG2 0.44 0.05 0.03 -0.04 2.63 3.10 1a8uA1 MET 99 HG3 0.14 -0.06 0.12 -0.04 2.56 2.72 1a8uA1 MET 99 HE3 0.14 0.00 -0.07 -0.04 2.10 2.13 1a8uA1 GLY 100 H 0.08 0.61 -0.40 -0.55 8.43 8.17 1a8uA1 GLY 100 HA2 0.09 -0.01 0.32 -0.51 4.01 3.90 1a8uA1 GLY 100 HA3 0.14 0.25 0.25 -0.51 4.01 4.14 1a8uA1 THR 101 H 0.05 0.47 -0.61 -0.55 8.28 7.64 1a8uA1 THR 101 HA 0.17 0.10 0.51 -0.75 4.39 4.42 1a8uA1 THR 101 HB 0.27 0.01 0.05 -0.04 4.32 4.61 1a8uA1 THR 101 HG23 0.16 -0.02 -0.18 -0.04 1.22 1.14 1a8uA1 GLY 102 H -0.05 0.50 -0.28 -0.55 8.43 8.06 1a8uA1 GLY 102 HA2 -1.02 0.05 0.47 -0.51 4.01 3.00 1a8uA1 GLY 102 HA3 -0.75 0.09 0.24 -0.51 4.01 3.08 1a8uA1 GLU 103 H 0.30 0.26 -0.10 -0.55 8.60 8.51 1a8uA1 GLU 103 HA 0.42 0.00 0.42 -0.75 4.29 4.38 1a8uA1 GLU 103 HB2 0.19 0.12 0.07 -0.04 2.09 2.43 1a8uA1 GLU 103 HB3 0.21 0.04 -0.18 -0.04 1.99 2.01 1a8uA1 GLU 103 HG2 0.27 0.05 -0.08 -0.04 2.34 2.55 1a8uA1 GLU 103 HG3 0.38 -0.07 -0.25 -0.04 2.34 2.36 1a8uA1 VAL 104 H 0.13 0.37 -0.32 -0.55 8.24 7.86 1a8uA1 VAL 104 HA 0.14 0.07 0.35 -0.75 4.13 3.93 1a8uA1 VAL 104 HB 0.11 0.02 0.07 -0.04 2.12 2.27 1a8uA1 VAL 104 HG13 -0.17 0.02 -0.15 -0.04 0.97 0.62 1a8uA1 VAL 104 HG23 -0.04 0.05 -0.13 -0.04 0.95 0.79 1a8uA1 ALA 105 H 0.17 0.43 -0.14 -0.55 8.40 8.31 1a8uA1 ALA 105 HA 0.26 0.12 0.42 -0.75 4.34 4.38 1a8uA1 ALA 105 HB3 -0.09 -0.01 0.03 -0.04 1.41 1.30 1a8uA1 ARG 106 H 0.19 0.60 -0.14 -0.55 8.46 8.55 1a8uA1 ARG 106 HA 0.20 0.04 0.43 -0.75 4.34 4.25 1a8uA1 ARG 106 HB2 0.35 -0.06 0.04 -0.04 1.90 2.19 1a8uA1 ARG 106 HB3 0.36 0.08 0.11 -0.04 1.80 2.31 1a8uA1 ARG 106 HG2 0.27 -0.10 -0.26 -0.04 1.67 1.54 1a8uA1 ARG 106 HG3 0.25 0.03 -0.16 -0.04 1.67 1.74 1a8uA1 ARG 106 HD2 0.08 -0.02 -0.04 -0.04 3.22 3.20 1a8uA1 ARG 106 HD3 0.11 0.02 0.08 -0.04 3.22 3.40 1a8uA1 TYR 107 H 0.35 0.65 -0.14 -0.55 8.29 8.61 1a8uA1 TYR 107 HA 0.40 -0.04 0.42 -0.75 4.56 4.59 1a8uA1 TYR 107 HB2 0.13 -0.09 0.12 -0.04 3.06 3.18 1a8uA1 TYR 107 HB3 0.13 0.12 0.11 -0.04 2.98 3.30 1a8uA1 TYR 107 HD2 -0.12 0.03 -0.14 -0.04 7.15 6.88 1a8uA1 TYR 107 HE2 -0.21 -0.01 -0.08 -0.04 6.85 6.51 1a8uA1 VAL 108 H 0.29 0.54 -0.16 -0.55 8.24 8.36 1a8uA1 VAL 108 HA 0.06 0.09 0.34 -0.75 4.13 3.86 1a8uA1 VAL 108 HB 0.21 0.07 0.07 -0.04 2.12 2.42 1a8uA1 VAL 108 HG13 0.13 -0.03 -0.29 -0.04 0.97 0.74 1a8uA1 VAL 108 HG23 0.24 -0.01 -0.06 -0.04 0.95 1.08 1a8uA1 SER 109 H 0.11 0.45 -0.33 -0.55 8.46 8.15 1a8uA1 SER 109 HA 0.03 0.08 0.43 -0.75 4.49 4.28 1a8uA1 SER 109 HB2 0.08 0.05 0.15 -0.04 3.95 4.19 1a8uA1 SER 109 HB3 0.08 -0.01 0.19 -0.04 3.93 4.15 1a8uA1 SER 110 H 0.01 0.61 0.00 -0.55 8.46 8.54 1a8uA1 SER 110 HA -0.15 0.05 0.56 -0.75 4.49 4.19 1a8uA1 SER 110 HB2 -0.24 0.03 0.13 -0.04 3.95 3.84 1a8uA1 SER 110 HB3 -0.54 -0.06 0.02 -0.04 3.93 3.31 1a8uA1 TYR 111 H -0.13 0.68 0.01 -0.55 8.29 8.30 1a8uA1 TYR 111 HA -0.14 0.09 0.59 -0.75 4.56 4.34 1a8uA1 TYR 111 HB2 -1.22 0.17 0.06 -0.04 3.06 2.03 1a8uA1 TYR 111 HB3 -0.33 -0.07 0.06 -0.04 2.98 2.60 1a8uA1 TYR 111 HD2 -0.18 0.07 0.07 -0.04 7.15 7.07 1a8uA1 TYR 111 HE2 0.06 -0.06 -0.11 -0.04 6.85 6.70 1a8uA1 GLY 112 H -0.09 0.38 -0.08 -0.55 8.43 8.10 1a8uA1 GLY 112 HA2 0.00 0.17 0.40 -0.51 4.01 4.07 1a8uA1 GLY 112 HA3 -0.00 0.02 0.56 -0.51 4.01 4.08 1a8uA1 THR 113 H 0.04 0.16 0.15 -0.55 8.28 8.09 1a8uA1 THR 113 HA 0.14 0.18 0.80 -0.75 4.39 4.75 1a8uA1 THR 113 HB 0.09 0.15 0.15 -0.04 4.32 4.67 1a8uA1 THR 113 HG23 0.11 -0.01 -0.13 -0.04 1.22 1.14 1a8uA1 ALA 114 H 0.06 0.20 -0.11 -0.55 8.40 8.01 1a8uA1 ALA 114 HA 0.04 0.08 0.33 -0.75 4.34 4.04 1a8uA1 ALA 114 HB3 0.05 0.01 0.06 -0.04 1.41 1.48 1a8uA1 ARG 115 H 0.11 0.10 -0.26 -0.55 8.46 7.86 1a8uA1 ARG 115 HA 0.04 0.10 0.78 -0.75 4.34 4.51 1a8uA1 ARG 115 HB2 0.11 -0.03 -0.07 -0.04 1.90 1.87 1a8uA1 ARG 115 HB3 0.02 0.11 0.07 -0.04 1.80 1.97 1a8uA1 ARG 115 HG2 0.04 0.04 -0.00 -0.04 1.67 1.70 1a8uA1 ARG 115 HG3 0.08 -0.10 -0.06 -0.04 1.67 1.55 1a8uA1 ARG 115 HD2 0.07 -0.08 -0.07 -0.04 3.22 3.10 1a8uA1 ARG 115 HD3 0.00 0.24 -0.02 -0.04 3.22 3.40 1a8uA1 ILE 116 H 0.08 0.52 -0.40 -0.55 8.25 7.89 1a8uA1 ILE 116 HA 0.03 0.19 0.86 -0.75 4.18 4.50 1a8uA1 ILE 116 HB 0.11 -0.00 0.07 -0.04 1.89 2.03 1a8uA1 ILE 116 HG12 0.22 -0.13 -0.16 -0.04 1.49 1.38 1a8uA1 ILE 116 HG13 0.27 0.01 -0.12 -0.04 1.21 1.33 1a8uA1 ILE 116 HG23 0.06 -0.01 -0.18 -0.04 0.93 0.77 1a8uA1 ILE 116 HD13 -0.01 0.03 -0.35 -0.04 0.88 0.50 1a8uA1 ALA 117 H 0.01 0.62 0.11 -0.55 8.40 8.59 1a8uA1 ALA 117 HA 0.01 0.13 0.71 -0.75 4.34 4.44 1a8uA1 ALA 117 HB3 -0.01 -0.01 -0.14 -0.04 1.41 1.20 1a8uA1 LYS 118 H 0.01 0.27 0.17 -0.55 8.42 8.31 1a8uA1 LYS 118 HA 0.07 0.24 0.59 -0.75 4.32 4.46 1a8uA1 LYS 118 HB2 -0.07 -0.12 -0.10 -0.04 1.87 1.54 1a8uA1 LYS 118 HB3 0.04 0.03 -0.01 -0.04 1.79 1.81 1a8uA1 LYS 118 HG2 -0.16 0.05 0.01 -0.04 1.46 1.32 1a8uA1 LYS 118 HG3 -0.12 -0.06 -0.47 -0.04 1.46 0.76 1a8uA1 LYS 118 HD2 -0.41 -0.05 -0.14 -0.04 1.69 1.05 1a8uA1 LYS 118 HD3 -1.27 -0.06 -0.18 -0.04 1.68 0.13 1a8uA1 LYS 118 HE2 -0.41 0.18 -0.01 -0.04 2.99 2.70 1a8uA1 LYS 118 HE3 -0.29 -0.13 -0.03 -0.04 2.99 2.50 1a8uA1 VAL 119 H 0.22 0.74 0.32 -0.55 8.24 8.97 1a8uA1 VAL 119 HA -0.06 0.21 1.04 -0.75 4.13 4.56 1a8uA1 VAL 119 HB -0.44 -0.07 0.02 -0.04 2.12 1.59 1a8uA1 VAL 119 HG13 0.05 -0.01 -0.18 -0.04 0.97 0.79 1a8uA1 VAL 119 HG23 0.17 0.01 -0.08 -0.04 0.95 1.01 1a8uA1 ALA 120 H -0.26 0.67 0.42 -0.55 8.40 8.69 1a8uA1 ALA 120 HA -0.24 0.17 0.99 -0.75 4.34 4.50 1a8uA1 ALA 120 HB3 -0.06 -0.01 -0.01 -0.04 1.41 1.29 1a8uA1 PHE 121 H 0.07 0.83 0.29 -0.55 8.34 8.98 1a8uA1 PHE 121 HA 0.09 0.08 0.99 -0.75 4.62 5.02 1a8uA1 PHE 121 HB2 0.11 0.05 0.28 -0.04 3.15 3.55 1a8uA1 PHE 121 HB3 0.24 -0.13 0.06 -0.04 3.06 3.18 1a8uA1 PHE 121 HD2 0.02 0.04 -0.01 -0.04 7.28 7.29 1a8uA1 PHE 121 HE2 0.07 0.02 -0.10 -0.04 7.38 7.32 1a8uA1 PHE 121 HZ 0.15 0.07 -0.17 -0.04 7.32 7.32 1a8uA1 LEU 122 H 0.17 0.71 0.26 -0.55 8.37 8.96 1a8uA1 LEU 122 HA 0.07 0.26 1.09 -0.75 4.35 5.01 1a8uA1 LEU 122 HB2 0.32 -0.07 0.18 -0.04 1.64 2.03 1a8uA1 LEU 122 HB3 0.17 -0.05 0.02 -0.04 1.64 1.74 1a8uA1 LEU 122 HG 0.23 0.12 -0.15 -0.04 1.64 1.80 1a8uA1 LEU 122 HD13 0.36 -0.01 -0.15 -0.04 0.93 1.09 1a8uA1 LEU 122 HD23 0.06 0.01 -0.30 -0.04 0.89 0.63 1a8uA1 ALA 123 H -0.11 0.68 0.42 -0.55 8.40 8.84 1a8uA1 ALA 123 HA -0.84 0.02 0.49 -0.75 4.34 3.26 1a8uA1 ALA 123 HB3 -0.77 -0.01 0.17 -0.04 1.41 0.76 1a8uA1 SER 124 H 0.25 0.12 -0.08 -0.55 8.46 8.20 1a8uA1 SER 124 HA 0.02 0.00 0.12 -0.75 4.49 3.87 1a8uA1 SER 124 HB2 0.25 0.07 -0.13 -0.04 3.95 4.10 1a8uA1 SER 124 HB3 0.03 -0.14 -0.10 -0.04 3.93 3.68 1a8uA1 LEU 125 H -0.08 0.08 0.08 -0.55 8.37 7.91 1a8uA1 LEU 125 HA 0.03 0.15 0.58 -0.75 4.35 4.35 1a8uA1 LEU 125 HB2 -0.13 -0.08 -0.07 -0.04 1.64 1.32 1a8uA1 LEU 125 HB3 0.19 0.13 -0.06 -0.04 1.64 1.86 1a8uA1 LEU 125 HG -0.01 -0.03 -0.18 -0.04 1.64 1.39 1a8uA1 LEU 125 HD13 0.22 -0.00 -0.02 -0.04 0.93 1.08 1a8uA1 LEU 125 HD23 0.02 0.04 -0.01 -0.04 0.89 0.90 1a8uA1 GLU 126 H -0.28 -0.08 -0.15 -0.55 8.60 7.55 1a8uA1 GLU 126 HA -0.07 0.03 0.21 -0.75 4.29 3.70 1a8uA1 GLU 126 HB2 -1.26 -0.06 -0.08 -0.04 2.09 0.65 1a8uA1 GLU 126 HB3 -1.16 0.10 -0.12 -0.04 1.99 0.77 1a8uA1 GLU 126 HG2 -1.02 0.10 -0.05 -0.04 2.34 1.33 1a8uA1 GLU 126 HG3 -0.57 0.02 -0.03 -0.04 2.34 1.72 1a8uA1 PRO 127 HA -0.19 -0.03 0.31 -0.51 4.44 4.02 1a8uA1 PRO 127 HB2 0.07 0.05 -0.14 -0.04 2.28 2.22 1a8uA1 PRO 127 HB3 -0.03 0.02 -0.06 -0.04 2.02 1.92 1a8uA1 PRO 127 HG2 0.03 0.09 -0.17 -0.04 2.03 1.93 1a8uA1 PRO 127 HG3 -0.03 0.01 -0.23 -0.04 2.03 1.74 1a8uA1 PRO 127 HD2 0.02 0.17 0.15 -0.04 3.68 3.98 1a8uA1 PRO 127 HD3 0.01 0.25 0.32 -0.04 3.65 4.19 1a8uA1 PHE 128 H 0.14 0.42 -0.15 -0.55 8.34 8.19 1a8uA1 PHE 128 HA 0.04 0.16 0.52 -0.75 4.62 4.59 1a8uA1 PHE 128 HB2 -0.01 -0.05 -0.02 -0.04 3.15 3.03 1a8uA1 PHE 128 HB3 0.01 0.04 0.03 -0.04 3.06 3.09 1a8uA1 PHE 128 HD2 -0.00 0.08 -0.13 -0.04 7.28 7.19 1a8uA1 PHE 128 HE2 0.04 0.10 0.01 -0.04 7.38 7.49 1a8uA1 PHE 128 HZ 0.02 -0.04 -0.01 -0.04 7.32 7.25 1a8uA1 LEU 129 H 0.24 0.23 0.10 -0.55 8.37 8.39 1a8uA1 LEU 129 HA 0.04 0.17 0.56 -0.75 4.35 4.36 1a8uA1 LEU 129 HB2 0.18 0.17 0.17 -0.04 1.64 2.12 1a8uA1 LEU 129 HB3 0.19 -0.07 0.02 -0.04 1.64 1.74 1a8uA1 LEU 129 HG 0.34 -0.13 0.12 -0.04 1.64 1.92 1a8uA1 LEU 129 HD13 0.10 0.04 0.04 -0.04 0.93 1.06 1a8uA1 LEU 129 HD23 0.36 -0.00 -0.05 -0.04 0.89 1.16 1a8uA1 LEU 130 H -0.48 0.07 -0.25 -0.55 8.37 7.16 1a8uA1 LEU 130 HA -0.06 0.22 0.64 -0.75 4.35 4.40 1a8uA1 LEU 130 HB2 -0.11 0.05 0.11 -0.04 1.64 1.64 1a8uA1 LEU 130 HB3 -0.84 -0.04 0.03 -0.04 1.64 0.76 1a8uA1 LEU 130 HG -0.17 0.10 -0.18 -0.04 1.64 1.36 1a8uA1 LEU 130 HD13 -0.46 0.02 0.01 -0.04 0.93 0.45 1a8uA1 LEU 130 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.87 1a8uA1 LYS 131 H -0.07 0.56 -0.02 -0.55 8.42 8.34 1a8uA1 LYS 131 HA -0.14 0.29 0.67 -0.75 4.32 4.38 1a8uA1 LYS 131 HB2 -0.08 0.09 -0.50 -0.04 1.87 1.34 1a8uA1 LYS 131 HB3 -0.07 -0.20 -0.24 -0.04 1.79 1.24 1a8uA1 LYS 131 HG2 -0.06 -0.10 -0.27 -0.04 1.46 1.00 1a8uA1 LYS 131 HG3 -0.06 0.19 -0.03 -0.04 1.46 1.51 1a8uA1 LYS 131 HD2 -0.07 0.24 -0.13 -0.04 1.69 1.70 1a8uA1 LYS 131 HD3 -0.06 -0.16 -0.13 -0.04 1.68 1.29 1a8uA1 LYS 131 HE2 -0.04 -0.12 -0.07 -0.04 2.99 2.72 1a8uA1 LYS 131 HE3 -0.04 0.12 0.00 -0.04 2.99 3.03 1a8uA1 THR 132 H -0.10 0.48 0.08 -0.55 8.28 8.19 1a8uA1 THR 132 HA -0.03 0.17 0.70 -0.75 4.39 4.47 1a8uA1 THR 132 HB 0.02 -0.12 0.17 -0.04 4.32 4.35 1a8uA1 THR 132 HG23 -0.03 0.05 -0.23 -0.04 1.22 0.96 1a8uA1 ASP 133 H 0.01 0.12 0.12 -0.55 8.40 8.10 1a8uA1 ASP 133 HA -0.00 0.19 0.50 -0.75 4.63 4.56 1a8uA1 ASP 133 HB2 0.01 -0.06 0.14 -0.04 2.71 2.76 1a8uA1 ASP 133 HB3 0.01 0.07 0.03 -0.04 2.70 2.77 1a8uA1 ASP 134 H 0.03 -0.01 0.00 -0.55 8.40 7.88 1a8uA1 ASP 134 HA 0.03 0.16 0.48 -0.75 4.63 4.54 1a8uA1 ASP 134 HB2 0.04 -0.02 0.08 -0.04 2.71 2.78 1a8uA1 ASP 134 HB3 0.08 -0.05 0.04 -0.04 2.70 2.74 1a8uA1 ASN 135 H 0.02 -0.10 -0.64 -0.55 8.53 7.26 1a8uA1 ASN 135 HA 0.04 0.26 0.87 -0.75 4.76 5.17 1a8uA1 ASN 135 HB2 0.22 -0.04 -0.13 -0.04 2.88 2.88 1a8uA1 ASN 135 HB3 -0.14 0.00 0.18 -0.04 2.79 2.79 1a8uA1 ASN 135 HD21 -0.15 0.32 0.03 -0.04 7.03 7.18 1a8uA1 ASN 135 HD22 -0.58 0.49 0.11 -0.04 7.74 7.72 1a8uA1 PRO 136 HA -0.04 0.12 0.45 -0.51 4.44 4.47 1a8uA1 PRO 136 HB2 -0.02 0.02 0.04 -0.04 2.28 2.28 1a8uA1 PRO 136 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 1a8uA1 PRO 136 HG2 -0.01 0.01 0.03 -0.04 2.03 2.02 1a8uA1 PRO 136 HG3 -0.00 0.04 0.03 -0.04 2.03 2.06 1a8uA1 PRO 136 HD2 0.01 0.16 -0.01 -0.04 3.68 3.79 1a8uA1 PRO 136 HD3 0.00 0.29 -0.31 -0.04 3.65 3.60 1a8uA1 ASP 137 H -0.02 0.04 -0.32 -0.55 8.40 7.55 1a8uA1 ASP 137 HA -0.03 0.10 0.39 -0.75 4.63 4.34 1a8uA1 ASP 137 HB2 0.00 -0.03 -0.01 -0.04 2.71 2.63 1a8uA1 ASP 137 HB3 -0.01 0.04 0.09 -0.04 2.70 2.78 1a8uA1 GLY 138 H -0.08 0.25 -0.42 -0.55 8.43 7.63 1a8uA1 GLY 138 HA2 -0.08 0.13 0.26 -0.51 4.01 3.81 1a8uA1 GLY 138 HA3 -0.16 0.02 -0.44 -0.51 4.01 2.93 1a8uA1 ALA 139 H -0.00 0.35 0.24 -0.55 8.40 8.44 1a8uA1 ALA 139 HA -0.07 0.14 0.57 -0.75 4.34 4.22 1a8uA1 ALA 139 HB3 -0.03 -0.02 0.12 -0.04 1.41 1.44 1a8uA1 ALA 140 H 0.02 0.33 0.20 -0.55 8.40 8.41 1a8uA1 ALA 140 HA -0.15 0.17 0.60 -0.75 4.34 4.21 1a8uA1 ALA 140 HB3 -0.51 0.01 -0.02 -0.04 1.41 0.85 1a8uA1 PRO 141 HA -0.03 0.27 0.72 -0.51 4.44 4.89 1a8uA1 PRO 141 HB2 -0.01 -0.13 0.10 -0.04 2.28 2.20 1a8uA1 PRO 141 HB3 -0.03 0.18 0.16 -0.04 2.02 2.29 1a8uA1 PRO 141 HG2 0.00 -0.14 0.04 -0.04 2.03 1.89 1a8uA1 PRO 141 HG3 -0.02 0.12 0.08 -0.04 2.03 2.17 1a8uA1 PRO 141 HD2 -0.09 0.09 0.26 -0.04 3.68 3.89 1a8uA1 PRO 141 HD3 -0.07 0.26 0.20 -0.04 3.65 3.99 1a8uA1 LYS 142 H -0.04 0.22 0.19 -0.55 8.42 8.24 1a8uA1 LYS 142 HA -0.05 0.08 0.30 -0.75 4.32 3.90 1a8uA1 LYS 142 HB2 -0.10 0.06 0.15 -0.04 1.87 1.94 1a8uA1 LYS 142 HB3 -0.02 0.01 0.13 -0.04 1.79 1.87 1a8uA1 LYS 142 HG2 0.02 -0.02 -0.16 -0.04 1.46 1.26 1a8uA1 LYS 142 HG3 -0.05 -0.01 0.07 -0.04 1.46 1.43 1a8uA1 LYS 142 HD2 0.06 0.03 0.03 -0.04 1.69 1.76 1a8uA1 LYS 142 HD3 0.03 0.01 0.00 -0.04 1.68 1.69 1a8uA1 LYS 142 HE2 0.16 -0.00 -0.00 -0.04 2.99 3.11 1a8uA1 LYS 142 HE3 0.09 0.03 -0.00 -0.04 2.99 3.06 1a8uA1 GLU 143 H 0.02 0.12 -0.17 -0.55 8.60 8.03 1a8uA1 GLU 143 HA 0.01 0.04 0.41 -0.75 4.29 4.00 1a8uA1 GLU 143 HB2 0.02 0.07 -0.05 -0.04 2.09 2.08 1a8uA1 GLU 143 HB3 0.01 0.04 0.09 -0.04 1.99 2.08 1a8uA1 GLU 143 HG2 0.02 -0.03 -0.02 -0.04 2.34 2.27 1a8uA1 GLU 143 HG3 0.01 0.08 0.00 -0.04 2.34 2.39 1a8uA1 PHE 144 H 0.09 0.40 -0.24 -0.55 8.34 8.04 1a8uA1 PHE 144 HA -0.11 0.06 0.43 -0.75 4.62 4.23 1a8uA1 PHE 144 HB2 -0.20 -0.00 0.10 -0.04 3.15 3.01 1a8uA1 PHE 144 HB3 -0.45 0.15 0.06 -0.04 3.06 2.78 1a8uA1 PHE 144 HD2 -0.96 -0.01 -0.08 -0.04 7.28 6.19 1a8uA1 PHE 144 HE2 -0.15 0.01 -0.03 -0.04 7.38 7.17 1a8uA1 PHE 144 HZ -0.02 0.03 -0.01 -0.04 7.32 7.28 1a8uA1 PHE 145 H 0.07 0.29 -0.15 -0.55 8.34 7.99 1a8uA1 PHE 145 HA -0.15 0.04 0.49 -0.75 4.62 4.25 1a8uA1 PHE 145 HB2 -0.02 0.09 0.12 -0.04 3.15 3.29 1a8uA1 PHE 145 HB3 0.17 -0.01 -0.02 -0.04 3.06 3.16 1a8uA1 PHE 145 HD2 0.07 -0.01 -0.08 -0.04 7.28 7.21 1a8uA1 PHE 145 HE2 0.32 0.10 -0.08 -0.04 7.38 7.68 1a8uA1 PHE 145 HZ 0.23 0.06 -0.08 -0.04 7.32 7.49 1a8uA1 ASP 146 H 0.06 0.57 -0.05 -0.55 8.40 8.43 1a8uA1 ASP 146 HA -0.01 0.02 0.36 -0.75 4.63 4.25 1a8uA1 ASP 146 HB2 -0.01 0.10 0.11 -0.04 2.71 2.87 1a8uA1 ASP 146 HB3 -0.02 -0.02 0.01 -0.04 2.70 2.63 1a8uA1 GLY 147 H -0.10 0.48 -0.32 -0.55 8.43 7.94 1a8uA1 GLY 147 HA2 -0.08 -0.00 0.48 -0.51 4.01 3.90 1a8uA1 GLY 147 HA3 -0.12 0.09 0.30 -0.51 4.01 3.76 1a8uA1 ILE 148 H -0.26 0.37 -0.15 -0.55 8.25 7.66 1a8uA1 ILE 148 HA -0.09 0.02 0.54 -0.75 4.18 3.90 1a8uA1 ILE 148 HB -0.17 0.10 0.20 -0.04 1.89 1.98 1a8uA1 ILE 148 HG12 -0.70 0.24 0.11 -0.04 1.49 1.10 1a8uA1 ILE 148 HG13 -0.09 -0.02 0.03 -0.04 1.21 1.08 1a8uA1 ILE 148 HG23 -0.03 -0.01 -0.05 -0.04 0.93 0.79 1a8uA1 ILE 148 HD13 -0.07 -0.02 -0.01 -0.04 0.88 0.73 1a8uA1 VAL 149 H -0.17 0.60 -0.03 -0.55 8.24 8.09 1a8uA1 VAL 149 HA -0.29 0.05 0.41 -0.75 4.13 3.54 1a8uA1 VAL 149 HB -0.13 0.07 0.18 -0.04 2.12 2.21 1a8uA1 VAL 149 HG13 -0.17 0.01 -0.07 -0.04 0.97 0.69 1a8uA1 VAL 149 HG23 -0.20 0.06 0.05 -0.04 0.95 0.82 1a8uA1 ALA 150 H -0.12 0.58 -0.15 -0.55 8.40 8.16 1a8uA1 ALA 150 HA -0.10 0.01 0.53 -0.75 4.34 4.02 1a8uA1 ALA 150 HB3 -0.06 0.02 0.12 -0.04 1.41 1.45 1a8uA1 ALA 151 H -0.12 0.50 -0.22 -0.55 8.40 8.01 1a8uA1 ALA 151 HA -0.03 0.00 0.34 -0.75 4.34 3.89 1a8uA1 ALA 151 HB3 0.06 0.02 0.12 -0.04 1.41 1.56 1a8uA1 VAL 152 H -0.38 0.61 -0.10 -0.55 8.24 7.82 1a8uA1 VAL 152 HA -0.49 -0.03 0.35 -0.75 4.13 3.20 1a8uA1 VAL 152 HB -0.38 0.13 0.13 -0.04 2.12 1.96 1a8uA1 VAL 152 HG13 -0.30 -0.01 -0.31 -0.04 0.97 0.30 1a8uA1 VAL 152 HG23 -1.05 0.07 0.01 -0.04 0.95 -0.07 1a8uA1 LYS 153 H -0.20 0.61 -0.11 -0.55 8.42 8.17 1a8uA1 LYS 153 HA -0.12 -0.01 0.40 -0.75 4.32 3.84 1a8uA1 LYS 153 HB2 -0.11 0.09 0.13 -0.04 1.87 1.95 1a8uA1 LYS 153 HB3 -0.08 -0.06 0.06 -0.04 1.79 1.67 1a8uA1 LYS 153 HG2 -0.14 -0.06 0.03 -0.04 1.46 1.25 1a8uA1 LYS 153 HG3 -0.18 0.21 0.08 -0.04 1.46 1.54 1a8uA1 LYS 153 HD2 -0.11 -0.01 -0.04 -0.04 1.69 1.49 1a8uA1 LYS 153 HD3 -0.08 -0.03 0.00 -0.04 1.68 1.52 1a8uA1 LYS 153 HE2 -0.24 -0.03 -0.02 -0.04 2.99 2.66 1a8uA1 LYS 153 HE3 -0.23 0.05 -0.05 -0.04 2.99 2.72 1a8uA1 ALA 154 H -0.09 0.32 -0.46 -0.55 8.40 7.61 1a8uA1 ALA 154 HA -0.03 0.04 0.58 -0.75 4.34 4.18 1a8uA1 ALA 154 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 1a8uA1 ASP 155 H -0.07 0.46 -0.22 -0.55 8.40 8.02 1a8uA1 ASP 155 HA 0.00 0.04 0.37 -0.75 4.63 4.29 1a8uA1 ASP 155 HB2 0.05 0.29 0.19 -0.04 2.71 3.20 1a8uA1 ASP 155 HB3 0.06 -0.04 0.06 -0.04 2.70 2.74 1a8uA1 ARG 156 H -0.26 0.23 0.16 -0.55 8.46 8.04 1a8uA1 ARG 156 HA -0.37 0.07 0.39 -0.75 4.34 3.67 1a8uA1 ARG 156 HB2 -0.60 -0.01 0.08 -0.04 1.90 1.34 1a8uA1 ARG 156 HB3 -0.35 0.19 0.15 -0.04 1.80 1.76 1a8uA1 ARG 156 HG2 -0.89 -0.11 0.14 -0.04 1.67 0.78 1a8uA1 ARG 156 HG3 -0.98 0.02 -0.10 -0.04 1.67 0.56 1a8uA1 ARG 156 HD2 -0.16 0.04 -0.02 -0.04 3.22 3.04 1a8uA1 ARG 156 HD3 -0.19 0.02 0.06 -0.04 3.22 3.07 1a8uA1 TYR 157 H -0.27 0.10 -0.13 -0.55 8.29 7.44 1a8uA1 TYR 157 HA 0.22 0.12 0.37 -0.75 4.56 4.51 1a8uA1 TYR 157 HB2 0.21 -0.02 0.07 -0.04 3.06 3.28 1a8uA1 TYR 157 HB3 0.56 0.03 0.04 -0.04 2.98 3.58 1a8uA1 TYR 157 HD2 0.04 -0.01 0.04 -0.04 7.15 7.18 1a8uA1 TYR 157 HE2 0.02 0.11 0.06 -0.04 6.85 7.00 1a8uA1 ALA 158 H 0.21 0.14 -0.17 -0.55 8.40 8.04 1a8uA1 ALA 158 HA 0.26 0.06 0.58 -0.75 4.34 4.48 1a8uA1 ALA 158 HB3 0.13 0.04 0.07 -0.04 1.41 1.61 1a8uA1 PHE 159 H 0.11 0.54 -0.15 -0.55 8.34 8.29 1a8uA1 PHE 159 HA 0.03 -0.02 0.37 -0.75 4.62 4.25 1a8uA1 PHE 159 HB2 -0.12 0.12 -0.04 -0.04 3.15 3.07 1a8uA1 PHE 159 HB3 -0.37 0.17 0.16 -0.04 3.06 2.97 1a8uA1 PHE 159 HD2 -0.17 0.04 -0.12 -0.04 7.28 6.99 1a8uA1 PHE 159 HE2 -0.03 -0.01 -0.03 -0.04 7.38 7.28 1a8uA1 PHE 159 HZ 0.27 -0.01 -0.02 -0.04 7.32 7.52 1a8uA1 TYR 160 H -0.01 0.49 -0.28 -0.55 8.29 7.94 1a8uA1 TYR 160 HA -0.09 -0.01 0.33 -0.75 4.56 4.04 1a8uA1 TYR 160 HB2 0.34 0.14 0.09 -0.04 3.06 3.60 1a8uA1 TYR 160 HB3 0.29 -0.10 0.06 -0.04 2.98 3.19 1a8uA1 TYR 160 HD2 -0.25 -0.06 0.01 -0.04 7.15 6.81 1a8uA1 TYR 160 HE2 -0.25 -0.02 -0.13 -0.04 6.85 6.40 1a8uA1 THR 161 H 0.37 0.39 -0.32 -0.55 8.28 8.18 1a8uA1 THR 161 HA 0.39 0.01 0.42 -0.75 4.39 4.46 1a8uA1 THR 161 HB 0.14 0.11 0.19 -0.04 4.32 4.72 1a8uA1 THR 161 HG23 0.08 -0.02 -0.05 -0.04 1.22 1.19 1a8uA1 GLY 162 H 0.05 0.36 -0.02 -0.55 8.43 8.28 1a8uA1 GLY 162 HA2 0.05 0.01 0.39 -0.51 4.01 3.95 1a8uA1 GLY 162 HA3 0.00 0.09 0.33 -0.51 4.01 3.92 1a8uA1 PHE 163 H -0.10 0.50 -0.23 -0.55 8.34 7.96 1a8uA1 PHE 163 HA -0.18 0.01 0.41 -0.75 4.62 4.11 1a8uA1 PHE 163 HB2 -0.97 0.08 0.07 -0.04 3.15 2.29 1a8uA1 PHE 163 HB3 -0.44 0.10 0.17 -0.04 3.06 2.86 1a8uA1 PHE 163 HD2 -0.67 0.03 -0.06 -0.04 7.28 6.54 1a8uA1 PHE 163 HE2 -0.13 0.01 -0.01 -0.04 7.38 7.21 1a8uA1 PHE 163 HZ 0.47 0.04 -0.05 -0.04 7.32 7.75 1a8uA1 PHE 164 H 0.16 0.71 -0.08 -0.55 8.34 8.59 1a8uA1 PHE 164 HA -0.08 -0.04 0.45 -0.75 4.62 4.20 1a8uA1 PHE 164 HB2 0.20 0.17 0.14 -0.04 3.15 3.62 1a8uA1 PHE 164 HB3 0.23 -0.10 0.04 -0.04 3.06 3.19 1a8uA1 PHE 164 HD2 -0.20 -0.02 -0.01 -0.04 7.28 7.00 1a8uA1 PHE 164 HE2 -0.48 0.00 -0.06 -0.04 7.38 6.80 1a8uA1 PHE 164 HZ -0.24 0.06 -0.09 -0.04 7.32 7.01 1a8uA1 ASN 165 H 0.16 0.51 -0.20 -0.55 8.53 8.45 1a8uA1 ASN 165 HA 0.16 -0.06 0.50 -0.75 4.76 4.61 1a8uA1 ASN 165 HB2 0.10 0.10 0.14 -0.04 2.88 3.18 1a8uA1 ASN 165 HB3 0.06 0.20 0.19 -0.04 2.79 3.20 1a8uA1 ASN 165 HD21 0.04 -0.02 -0.04 -0.04 7.03 6.97 1a8uA1 ASN 165 HD22 0.04 0.09 -0.06 -0.04 7.74 7.77 1a8uA1 ASP 166 H -0.00 0.58 -0.11 -0.55 8.40 8.32 1a8uA1 ASP 166 HA 0.02 0.04 0.63 -0.75 4.63 4.56 1a8uA1 ASP 166 HB2 -0.14 0.17 0.14 -0.04 2.71 2.84 1a8uA1 ASP 166 HB3 -0.08 -0.08 -0.06 -0.04 2.70 2.45 1a8uA1 PHE 167 H -0.04 0.55 -0.00 -0.55 8.34 8.30 1a8uA1 PHE 167 HA -0.22 -0.08 0.43 -0.75 4.62 4.01 1a8uA1 PHE 167 HB2 -0.64 0.24 0.14 -0.04 3.15 2.85 1a8uA1 PHE 167 HB3 -0.23 0.06 0.20 -0.04 3.06 3.05 1a8uA1 PHE 167 HD2 -1.11 0.03 -0.11 -0.04 7.28 6.05 1a8uA1 PHE 167 HE2 0.08 0.08 -0.01 -0.04 7.38 7.49 1a8uA1 PHE 167 HZ 0.18 -0.05 -0.09 -0.04 7.32 7.32 1a8uA1 TYR 168 H 0.28 0.57 -0.19 -0.55 8.29 8.40 1a8uA1 TYR 168 HA 0.19 0.02 0.77 -0.75 4.56 4.78 1a8uA1 TYR 168 HB2 0.16 0.13 0.02 -0.04 3.06 3.33 1a8uA1 TYR 168 HB3 0.14 -0.02 0.04 -0.04 2.98 3.11 1a8uA1 TYR 168 HD2 0.19 0.07 0.03 -0.04 7.15 7.40 1a8uA1 TYR 168 HE2 -0.12 0.00 0.03 -0.04 6.85 6.72 1a8uA1 ASN 169 H 0.13 0.29 -0.41 -0.55 8.53 8.00 1a8uA1 ASN 169 HA 0.08 0.10 0.41 -0.75 4.76 4.60 1a8uA1 ASN 169 HB2 0.11 0.11 0.09 -0.04 2.88 3.15 1a8uA1 ASN 169 HB3 0.07 -0.07 0.22 -0.04 2.79 2.97 1a8uA1 ASN 169 HD21 0.03 0.40 0.07 -0.04 7.03 7.48 1a8uA1 ASN 169 HD22 0.05 -0.00 0.00 -0.04 7.74 7.75 1a8uA1 LEU 170 H 0.13 0.57 0.12 -0.55 8.37 8.65 1a8uA1 LEU 170 HA 0.10 0.01 0.16 -0.75 4.35 3.88 1a8uA1 LEU 170 HB2 0.10 0.03 0.14 -0.04 1.64 1.87 1a8uA1 LEU 170 HB3 0.07 -0.00 0.07 -0.04 1.64 1.74 1a8uA1 LEU 170 HG 0.23 0.09 0.03 -0.04 1.64 1.96 1a8uA1 LEU 170 HD13 0.13 -0.01 -0.07 -0.04 0.93 0.94 1a8uA1 LEU 170 HD23 0.09 0.00 -0.13 -0.04 0.89 0.81 1a8uA1 ASP 171 H 0.06 0.10 -0.21 -0.55 8.40 7.81 1a8uA1 ASP 171 HA 0.04 0.10 0.41 -0.75 4.63 4.43 1a8uA1 ASP 171 HB2 0.03 0.06 0.09 -0.04 2.71 2.85 1a8uA1 ASP 171 HB3 0.04 -0.03 0.08 -0.04 2.70 2.75 1a8uA1 GLU 172 H 0.06 0.30 -0.23 -0.55 8.60 8.18 1a8uA1 GLU 172 HA 0.04 0.16 0.84 -0.75 4.29 4.58 1a8uA1 GLU 172 HB2 0.07 0.13 0.14 -0.04 2.09 2.39 1a8uA1 GLU 172 HB3 0.06 -0.01 0.00 -0.04 1.99 2.00 1a8uA1 GLU 172 HG2 0.04 0.03 -0.01 -0.04 2.34 2.35 1a8uA1 GLU 172 HG3 0.04 -0.12 -0.07 -0.04 2.34 2.15 1a8uA1 ASN 173 H 0.08 0.32 0.12 -0.55 8.53 8.49 1a8uA1 ASN 173 HA 0.05 0.21 1.05 -0.75 4.76 5.31 1a8uA1 ASN 173 HB2 0.12 0.21 -0.03 -0.04 2.88 3.14 1a8uA1 ASN 173 HB3 0.10 -0.21 0.02 -0.04 2.79 2.67 1a8uA1 ASN 173 HD21 0.17 -0.03 -0.02 -0.04 7.03 7.11 1a8uA1 ASN 173 HD22 0.18 0.43 0.08 -0.04 7.74 8.38 1a8uA1 LEU 174 H 0.05 0.54 0.12 -0.55 8.37 8.53 1a8uA1 LEU 174 HA 0.01 0.14 0.56 -0.75 4.35 4.30 1a8uA1 LEU 174 HB2 0.03 -0.09 0.15 -0.04 1.64 1.69 1a8uA1 LEU 174 HB3 0.02 0.13 0.16 -0.04 1.64 1.91 1a8uA1 LEU 174 HG -0.00 0.01 -0.16 -0.04 1.64 1.45 1a8uA1 LEU 174 HD13 -0.03 -0.00 -0.06 -0.04 0.93 0.80 1a8uA1 LEU 174 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.83 1a8uA1 GLY 175 H 0.00 0.57 0.33 -0.55 8.43 8.79 1a8uA1 GLY 175 HA2 0.00 -0.13 0.34 -0.51 4.01 3.71 1a8uA1 GLY 175 HA3 0.01 0.13 0.43 -0.51 4.01 4.07 1a8uA1 THR 176 H 0.02 0.37 -0.52 -0.55 8.28 7.60 1a8uA1 THR 176 HA 0.01 0.21 0.91 -0.75 4.39 4.76 1a8uA1 THR 176 HB 0.00 -0.02 0.13 -0.04 4.32 4.39 1a8uA1 THR 176 HG23 0.01 0.01 -0.10 -0.04 1.22 1.10 1a8uA1 ARG 177 H 0.03 0.25 0.25 -0.55 8.46 8.44 1a8uA1 ARG 177 HA -0.00 0.15 0.28 -0.75 4.34 4.02 1a8uA1 ARG 177 HB2 0.05 -0.01 0.14 -0.04 1.90 2.05 1a8uA1 ARG 177 HB3 0.01 -0.02 0.19 -0.04 1.80 1.94 1a8uA1 ARG 177 HG2 -0.13 0.04 0.05 -0.04 1.67 1.59 1a8uA1 ARG 177 HG3 -0.03 -0.03 0.04 -0.04 1.67 1.60 1a8uA1 ARG 177 HD2 0.03 -0.01 0.00 -0.04 3.22 3.20 1a8uA1 ARG 177 HD3 -0.35 0.06 0.00 -0.04 3.22 2.90 1a8uA1 ILE 178 H 0.05 0.43 -0.03 -0.55 8.25 8.15 1a8uA1 ILE 178 HA 0.27 0.12 0.50 -0.75 4.18 4.31 1a8uA1 ILE 178 HB 0.08 0.09 -0.10 -0.04 1.89 1.92 1a8uA1 ILE 178 HG12 -0.40 0.07 -0.14 -0.04 1.49 0.98 1a8uA1 ILE 178 HG13 -0.49 -0.04 0.08 -0.04 1.21 0.72 1a8uA1 ILE 178 HG23 -0.10 -0.01 -0.17 -0.04 0.93 0.60 1a8uA1 ILE 178 HD13 -1.19 -0.01 -0.11 -0.04 0.88 -0.46 1a8uA1 SER 179 H 0.06 0.15 0.08 -0.55 8.46 8.21 1a8uA1 SER 179 HA -0.01 0.15 0.71 -0.75 4.49 4.59 1a8uA1 SER 179 HB2 -0.01 -0.00 0.14 -0.04 3.95 4.03 1a8uA1 SER 179 HB3 0.04 0.20 0.08 -0.04 3.93 4.22 1a8uA1 GLU 180 H -0.04 0.25 0.20 -0.55 8.60 8.46 1a8uA1 GLU 180 HA -0.08 0.11 0.42 -0.75 4.29 3.98 1a8uA1 GLU 180 HB2 -0.04 0.00 0.15 -0.04 2.09 2.16 1a8uA1 GLU 180 HB3 -0.06 0.06 0.05 -0.04 1.99 2.00 1a8uA1 GLU 180 HG2 -0.03 0.03 0.06 -0.04 2.34 2.35 1a8uA1 GLU 180 HG3 -0.03 -0.02 0.10 -0.04 2.34 2.35 1a8uA1 GLU 181 H -0.07 0.08 -0.19 -0.55 8.60 7.88 1a8uA1 GLU 181 HA -0.09 0.13 0.37 -0.75 4.29 3.95 1a8uA1 GLU 181 HB2 -0.06 -0.05 0.05 -0.04 2.09 1.99 1a8uA1 GLU 181 HB3 -0.07 0.08 -0.05 -0.04 1.99 1.92 1a8uA1 GLU 181 HG2 -0.03 0.09 0.01 -0.04 2.34 2.36 1a8uA1 GLU 181 HG3 -0.05 0.03 -0.00 -0.04 2.34 2.28 1a8uA1 ALA 182 H -0.19 0.06 -0.20 -0.55 8.40 7.52 1a8uA1 ALA 182 HA -0.42 0.10 0.55 -0.75 4.34 3.82 1a8uA1 ALA 182 HB3 -0.79 0.03 0.08 -0.04 1.41 0.69 1a8uA1 VAL 183 H -0.28 0.44 -0.25 -0.55 8.24 7.60 1a8uA1 VAL 183 HA -0.40 0.03 0.46 -0.75 4.13 3.46 1a8uA1 VAL 183 HB -0.13 0.11 0.11 -0.04 2.12 2.17 1a8uA1 VAL 183 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.82 1a8uA1 VAL 183 HG23 -0.25 0.04 -0.08 -0.04 0.95 0.62 1a8uA1 ARG 184 H -0.14 0.51 -0.12 -0.55 8.46 8.15 1a8uA1 ARG 184 HA -0.01 0.01 0.39 -0.75 4.34 3.97 1a8uA1 ARG 184 HB2 -0.08 0.01 0.11 -0.04 1.90 1.90 1a8uA1 ARG 184 HB3 -0.08 0.09 0.18 -0.04 1.80 1.95 1a8uA1 ARG 184 HG2 -0.05 0.00 -0.03 -0.04 1.67 1.56 1a8uA1 ARG 184 HG3 0.00 0.00 -0.26 -0.04 1.67 1.37 1a8uA1 ARG 184 HD2 0.01 0.00 0.00 -0.04 3.22 3.19 1a8uA1 ARG 184 HD3 -0.06 -0.04 0.10 -0.04 3.22 3.18 1a8uA1 ASN 185 H -0.17 0.47 -0.24 -0.55 8.53 8.04 1a8uA1 ASN 185 HA -0.05 0.03 0.45 -0.75 4.76 4.43 1a8uA1 ASN 185 HB2 -0.14 0.03 0.11 -0.04 2.88 2.84 1a8uA1 ASN 185 HB3 -0.26 0.10 0.16 -0.04 2.79 2.74 1a8uA1 ASN 185 HD21 -0.05 -0.01 -0.02 -0.04 7.03 6.91 1a8uA1 ASN 185 HD22 -0.06 0.02 0.02 -0.04 7.74 7.68 1a8uA1 SER 186 H -0.31 0.43 -0.23 -0.55 8.46 7.81 1a8uA1 SER 186 HA -0.28 -0.04 0.42 -0.75 4.49 3.84 1a8uA1 SER 186 HB2 -0.76 0.16 0.18 -0.04 3.95 3.49 1a8uA1 SER 186 HB3 -1.06 -0.05 0.02 -0.04 3.93 2.80 1a8uA1 TRP 187 H -0.07 0.52 -0.08 -0.55 7.97 7.79 1a8uA1 TRP 187 HA 0.09 0.00 0.45 -0.75 4.62 4.41 1a8uA1 TRP 187 HB2 0.02 -0.01 0.08 -0.04 3.23 3.28 1a8uA1 TRP 187 HB3 -0.03 0.11 0.14 -0.04 3.23 3.41 1a8uA1 TRP 187 HD1 0.38 -0.06 -0.14 -0.04 7.22 7.36 1a8uA1 TRP 187 HE1 0.35 0.40 0.14 -0.04 10.20 11.04 1a8uA1 TRP 187 HE3 0.02 0.08 -0.29 -0.04 7.59 7.36 1a8uA1 TRP 187 HZ2 0.26 -0.06 -0.00 -0.04 7.44 7.60 1a8uA1 TRP 187 HZ3 0.03 0.01 -0.05 -0.04 7.13 7.09 1a8uA1 TRP 187 HH2 0.02 0.01 -0.02 -0.04 7.19 7.16 1a8uA1 ASN 188 H 0.21 0.61 -0.13 -0.55 8.53 8.68 1a8uA1 ASN 188 HA 0.08 0.00 0.41 -0.75 4.76 4.50 1a8uA1 ASN 188 HB2 0.04 0.11 0.16 -0.04 2.88 3.15 1a8uA1 ASN 188 HB3 0.05 -0.03 -0.04 -0.04 2.79 2.73 1a8uA1 ASN 188 HD21 0.09 -0.05 -0.06 -0.04 7.03 6.98 1a8uA1 ASN 188 HD22 0.05 -0.03 -0.04 -0.04 7.74 7.67 1a8uA1 THR 189 H -0.11 0.51 -0.13 -0.55 8.28 8.00 1a8uA1 THR 189 HA -0.10 0.01 0.47 -0.75 4.39 4.02 1a8uA1 THR 189 HB -0.14 0.10 0.14 -0.04 4.32 4.38 1a8uA1 THR 189 HG23 -0.10 -0.02 -0.10 -0.04 1.22 0.95 1a8uA1 ALA 190 H -0.28 0.54 -0.06 -0.55 8.40 8.06 1a8uA1 ALA 190 HA -0.39 0.21 0.54 -0.75 4.34 3.94 1a8uA1 ALA 190 HB3 -1.12 -0.00 0.16 -0.04 1.41 0.41 1a8uA1 ALA 191 H -0.66 0.55 -0.10 -0.55 8.40 7.64 1a8uA1 ALA 191 HA -0.09 -0.03 0.30 -0.75 4.34 3.76 1a8uA1 ALA 191 HB3 -0.61 -0.02 0.10 -0.04 1.41 0.84 1a8uA1 SER 192 H -0.18 0.34 -0.34 -0.55 8.46 7.73 1a8uA1 SER 192 HA -0.02 -0.01 0.54 -0.75 4.49 4.25 1a8uA1 SER 192 HB2 -0.03 -0.08 0.10 -0.04 3.95 3.89 1a8uA1 SER 192 HB3 -0.06 0.02 0.13 -0.04 3.93 3.98 1a8uA1 GLY 193 H -0.14 0.38 -0.27 -0.55 8.43 7.85 1a8uA1 GLY 193 HA2 -0.11 0.03 0.49 -0.51 4.01 3.91 1a8uA1 GLY 193 HA3 -0.19 0.00 0.44 -0.51 4.01 3.75 1a8uA1 GLY 194 H -0.28 0.55 0.22 -0.55 8.43 8.37 1a8uA1 GLY 194 HA2 -0.02 0.10 0.53 -0.51 4.01 4.10 1a8uA1 GLY 194 HA3 -0.15 -0.09 0.39 -0.51 4.01 3.64 1a8uA1 PHE 195 H 0.20 0.18 0.21 -0.55 8.34 8.37 1a8uA1 PHE 195 HA -0.11 0.14 0.39 -0.75 4.62 4.28 1a8uA1 PHE 195 HB2 -0.07 0.03 0.08 -0.04 3.15 3.15 1a8uA1 PHE 195 HB3 -0.02 0.07 0.17 -0.04 3.06 3.24 1a8uA1 PHE 195 HD2 -0.00 0.03 -0.05 -0.04 7.28 7.23 1a8uA1 PHE 195 HE2 0.09 0.02 0.01 -0.04 7.38 7.45 1a8uA1 PHE 195 HZ 0.09 0.01 0.01 -0.04 7.32 7.38 1a8uA1 PHE 196 H -0.98 0.10 -0.13 -0.55 8.34 6.78 1a8uA1 PHE 196 HA -0.43 0.11 0.45 -0.75 4.62 4.00 1a8uA1 PHE 196 HB2 -1.14 0.01 0.07 -0.04 3.15 2.05 1a8uA1 PHE 196 HB3 -0.53 0.10 0.03 -0.04 3.06 2.62 1a8uA1 PHE 196 HD2 -0.25 0.02 -0.18 -0.04 7.28 6.83 1a8uA1 PHE 196 HE2 0.03 -0.03 -0.09 -0.04 7.38 7.24 1a8uA1 PHE 196 HZ -0.01 0.00 -0.02 -0.04 7.32 7.25 1a8uA1 ALA 197 H -0.31 0.12 -0.17 -0.55 8.40 7.50 1a8uA1 ALA 197 HA -1.03 -0.03 0.36 -0.75 4.34 2.89 1a8uA1 ALA 197 HB3 -0.47 0.08 0.05 -0.04 1.41 1.03 1a8uA1 ALA 198 H -0.23 0.49 -0.40 -0.55 8.40 7.72 1a8uA1 ALA 198 HA 0.29 -0.02 0.40 -0.75 4.34 4.26 1a8uA1 ALA 198 HB3 -0.02 0.06 0.05 -0.04 1.41 1.46 1a8uA1 ALA 199 H -0.27 0.35 -0.27 -0.55 8.40 7.67 1a8uA1 ALA 199 HA -0.29 0.10 0.68 -0.75 4.34 4.08 1a8uA1 ALA 199 HB3 -0.29 0.01 0.06 -0.04 1.41 1.15 1a8uA1 ALA 200 H -0.41 0.36 -0.09 -0.55 8.40 7.71 1a8uA1 ALA 200 HA -0.30 0.09 0.67 -0.75 4.34 4.05 1a8uA1 ALA 200 HB3 -0.42 -0.01 0.02 -0.04 1.41 0.96 1a8uA1 ALA 201 H -0.11 0.63 -0.07 -0.55 8.40 8.30 1a8uA1 ALA 201 HA 0.10 -0.04 0.34 -0.75 4.34 3.98 1a8uA1 ALA 201 HB3 0.42 0.02 0.05 -0.04 1.41 1.86 1a8uA1 PRO 202 HA -3.44 -0.01 0.28 -0.51 4.44 0.76 1a8uA1 PRO 202 HB2 -0.65 0.07 0.01 -0.04 2.28 1.66 1a8uA1 PRO 202 HB3 -1.44 -0.01 0.07 -0.04 2.02 0.59 1a8uA1 PRO 202 HG2 -0.62 0.09 -0.01 -0.04 2.03 1.46 1a8uA1 PRO 202 HG3 -1.29 -0.01 0.01 -0.04 2.03 0.70 1a8uA1 PRO 202 HD2 -0.44 0.24 -0.60 -0.04 3.68 2.83 1a8uA1 PRO 202 HD3 -0.35 0.23 -0.06 -0.04 3.65 3.43 1a8uA1 THR 203 H -0.41 0.38 -0.38 -0.55 8.28 7.32 1a8uA1 THR 203 HA -0.26 -0.01 0.29 -0.75 4.39 3.66 1a8uA1 THR 203 HB -0.20 0.19 0.08 -0.04 4.32 4.35 1a8uA1 THR 203 HG23 -0.17 -0.03 -0.03 -0.04 1.22 0.96 1a8uA1 THR 204 H -0.27 0.49 -0.25 -0.55 8.28 7.70 1a8uA1 THR 204 HA -0.13 0.04 0.55 -0.75 4.39 4.09 1a8uA1 THR 204 HB 0.20 -0.18 0.05 -0.04 4.32 4.35 1a8uA1 THR 204 HG23 -0.02 0.01 -0.15 -0.04 1.22 1.02 1a8uA1 TRP 205 H -0.17 0.48 -0.32 -0.55 7.97 7.41 1a8uA1 TRP 205 HA 0.18 -0.03 0.27 -0.75 4.62 4.29 1a8uA1 TRP 205 HB2 -0.00 0.15 0.08 -0.04 3.23 3.42 1a8uA1 TRP 205 HB3 0.14 -0.03 0.02 -0.04 3.23 3.31 1a8uA1 TRP 205 HD1 0.14 -0.07 -0.11 -0.04 7.22 7.13 1a8uA1 TRP 205 HE1 -0.19 -0.07 -0.15 -0.04 10.20 9.75 1a8uA1 TRP 205 HE3 0.46 0.03 0.01 -0.04 7.59 8.05 1a8uA1 TRP 205 HZ2 -2.14 -0.01 -0.07 -0.04 7.44 5.19 1a8uA1 TRP 205 HZ3 0.18 0.01 0.00 -0.04 7.13 7.28 1a8uA1 TRP 205 HH2 -0.14 0.02 -0.02 -0.04 7.19 7.01 1a8uA1 TYR 206 H -0.38 0.27 -0.35 -0.55 8.29 7.28 1a8uA1 TYR 206 HA 0.05 0.10 0.83 -0.75 4.56 4.79 1a8uA1 TYR 206 HB2 -0.16 -0.11 0.12 -0.04 3.06 2.86 1a8uA1 TYR 206 HB3 -0.70 0.04 -0.09 -0.04 2.98 2.19 1a8uA1 TYR 206 HD2 -0.71 -0.03 -0.01 -0.04 7.15 6.37 1a8uA1 TYR 206 HE2 -0.08 -0.05 -0.01 -0.04 6.85 6.66 1a8uA1 THR 207 H 0.01 0.42 -0.43 -0.55 8.28 7.72 1a8uA1 THR 207 HA -0.18 -0.01 0.46 -0.75 4.39 3.91 1a8uA1 THR 207 HB -0.57 0.01 -0.00 -0.04 4.32 3.71 1a8uA1 THR 207 HG23 -0.66 -0.02 -0.18 -0.04 1.22 0.32 1a8uA1 ASP 208 H -0.40 0.10 0.20 -0.55 8.40 7.76 1a8uA1 ASP 208 HA -0.52 0.13 0.76 -0.75 4.63 4.26 1a8uA1 ASP 208 HB2 -1.38 0.05 0.15 -0.04 2.71 1.49 1a8uA1 ASP 208 HB3 -0.55 -0.01 0.22 -0.04 2.70 2.32 1a8uA1 PHE 209 H -0.04 0.75 0.41 -0.55 8.34 8.91 1a8uA1 PHE 209 HA -0.11 0.13 0.77 -0.75 4.62 4.65 1a8uA1 PHE 209 HB2 -0.19 0.13 0.12 -0.04 3.15 3.17 1a8uA1 PHE 209 HB3 -0.16 -0.05 0.13 -0.04 3.06 2.94 1a8uA1 PHE 209 HD2 -0.10 0.05 -0.15 -0.04 7.28 7.03 1a8uA1 PHE 209 HE2 -0.23 0.04 -0.08 -0.04 7.38 7.07 1a8uA1 PHE 209 HZ -1.02 -0.03 -0.04 -0.04 7.32 6.18 1a8uA1 ARG 210 H -0.14 0.08 -0.11 -0.55 8.46 7.74 1a8uA1 ARG 210 HA -0.01 0.11 0.26 -0.75 4.34 3.94 1a8uA1 ARG 210 HB2 -0.09 -0.05 0.06 -0.04 1.90 1.78 1a8uA1 ARG 210 HB3 -0.02 0.09 0.00 -0.04 1.80 1.83 1a8uA1 ARG 210 HG2 0.03 0.05 -0.03 -0.04 1.67 1.69 1a8uA1 ARG 210 HG3 0.04 -0.02 -0.09 -0.04 1.67 1.57 1a8uA1 ARG 210 HD2 0.06 0.06 -0.02 -0.04 3.22 3.27 1a8uA1 ARG 210 HD3 0.17 0.02 -0.06 -0.04 3.22 3.31 1a8uA1 ALA 211 H -0.07 0.06 -0.25 -0.55 8.40 7.59 1a8uA1 ALA 211 HA -0.02 0.18 0.59 -0.75 4.34 4.34 1a8uA1 ALA 211 HB3 -0.04 0.01 0.02 -0.04 1.41 1.35 1a8uA1 ASP 212 H 0.03 0.18 -0.36 -0.55 8.40 7.69 1a8uA1 ASP 212 HA 0.04 0.16 0.62 -0.75 4.63 4.70 1a8uA1 ASP 212 HB2 0.13 0.06 0.05 -0.04 2.71 2.90 1a8uA1 ASP 212 HB3 0.11 0.14 -0.10 -0.04 2.70 2.82 1a8uA1 ILE 213 H 0.02 0.28 -0.13 -0.55 8.25 7.87 1a8uA1 ILE 213 HA 0.07 -0.02 0.26 -0.75 4.18 3.73 1a8uA1 ILE 213 HB 0.03 0.12 0.09 -0.04 1.89 2.09 1a8uA1 ILE 213 HG12 -0.13 -0.04 -0.04 -0.04 1.49 1.24 1a8uA1 ILE 213 HG13 -0.08 0.03 0.02 -0.04 1.21 1.15 1a8uA1 ILE 213 HG23 0.15 0.01 -0.19 -0.04 0.93 0.85 1a8uA1 ILE 213 HD13 -0.19 -0.04 -0.09 -0.04 0.88 0.53 1a8uA1 PRO 214 HA 0.04 0.11 0.36 -0.51 4.44 4.44 1a8uA1 PRO 214 HB2 0.02 0.04 -0.06 -0.04 2.28 2.24 1a8uA1 PRO 214 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 1a8uA1 PRO 214 HG2 0.01 -0.01 0.06 -0.04 2.03 2.04 1a8uA1 PRO 214 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 1a8uA1 PRO 214 HD2 0.02 0.09 -0.52 -0.04 3.68 3.23 1a8uA1 PRO 214 HD3 0.02 0.14 0.09 -0.04 3.65 3.86 1a8uA1 ARG 215 H 0.05 0.37 -0.57 -0.55 8.46 7.75 1a8uA1 ARG 215 HA 0.04 0.07 0.52 -0.75 4.34 4.22 1a8uA1 ARG 215 HB2 0.05 0.10 0.03 -0.04 1.90 2.04 1a8uA1 ARG 215 HB3 0.03 -0.00 0.10 -0.04 1.80 1.88 1a8uA1 ARG 215 HG2 0.02 -0.04 -0.07 -0.04 1.67 1.53 1a8uA1 ARG 215 HG3 0.02 0.06 -0.02 -0.04 1.67 1.69 1a8uA1 ARG 215 HD2 0.01 -0.10 0.06 -0.04 3.22 3.15 1a8uA1 ARG 215 HD3 -0.00 0.11 0.09 -0.04 3.22 3.38 1a8uA1 ILE 216 H 0.09 0.53 -0.25 -0.55 8.25 8.08 1a8uA1 ILE 216 HA 0.13 -0.04 0.52 -0.75 4.18 4.04 1a8uA1 ILE 216 HB 0.14 0.12 0.16 -0.04 1.89 2.27 1a8uA1 ILE 216 HG12 0.28 -0.07 -0.07 -0.04 1.49 1.59 1a8uA1 ILE 216 HG13 0.16 0.09 -0.04 -0.04 1.21 1.38 1a8uA1 ILE 216 HG23 0.22 -0.02 -0.12 -0.04 0.93 0.97 1a8uA1 ILE 216 HD13 0.21 -0.03 -0.04 -0.04 0.88 0.98 1a8uA1 ASP 217 H 0.09 0.13 0.12 -0.55 8.40 8.19 1a8uA1 ASP 217 HA 0.07 0.22 0.83 -0.75 4.63 4.99 1a8uA1 ASP 217 HB2 0.04 -0.05 0.16 -0.04 2.71 2.82 1a8uA1 ASP 217 HB3 0.05 0.07 -0.13 -0.04 2.70 2.64 1a8uA1 VAL 218 H 0.11 0.12 -0.10 -0.55 8.24 7.82 1a8uA1 VAL 218 HA 0.06 0.20 0.77 -0.75 4.13 4.41 1a8uA1 VAL 218 HB 0.06 0.33 -0.04 -0.04 2.12 2.44 1a8uA1 VAL 218 HG13 0.06 0.02 -0.14 -0.04 0.97 0.87 1a8uA1 VAL 218 HG23 0.11 -0.05 -0.30 -0.04 0.95 0.67 1a8uA1 PRO 219 HA 0.15 0.01 0.44 -0.51 4.44 4.53 1a8uA1 PRO 219 HB2 0.03 0.01 0.09 -0.04 2.28 2.37 1a8uA1 PRO 219 HB3 0.13 0.01 0.12 -0.04 2.02 2.23 1a8uA1 PRO 219 HG2 -0.01 0.08 0.13 -0.04 2.03 2.18 1a8uA1 PRO 219 HG3 0.04 -0.00 0.10 -0.04 2.03 2.13 1a8uA1 PRO 219 HD2 0.03 0.46 0.35 -0.04 3.68 4.48 1a8uA1 PRO 219 HD3 0.04 0.11 0.24 -0.04 3.65 4.00 1a8uA1 ALA 220 H 0.21 0.18 0.26 -0.55 8.40 8.50 1a8uA1 ALA 220 HA 0.22 0.40 1.16 -0.75 4.34 5.37 1a8uA1 ALA 220 HB3 0.19 -0.00 -0.04 -0.04 1.41 1.52 1a8uA1 LEU 221 H -0.26 0.45 0.39 -0.55 8.37 8.41 1a8uA1 LEU 221 HA -0.34 0.28 0.98 -0.75 4.35 4.52 1a8uA1 LEU 221 HB2 -1.79 0.06 -0.02 -0.04 1.64 -0.14 1a8uA1 LEU 221 HB3 -0.91 -0.06 0.16 -0.04 1.64 0.79 1a8uA1 LEU 221 HG -0.23 -0.09 -0.44 -0.04 1.64 0.85 1a8uA1 LEU 221 HD13 -0.21 0.04 -0.16 -0.04 0.93 0.56 1a8uA1 LEU 221 HD23 -0.20 -0.01 -0.19 -0.04 0.89 0.45 1a8uA1 ILE 222 H -0.10 0.88 0.28 -0.55 8.25 8.76 1a8uA1 ILE 222 HA 0.06 0.17 1.03 -0.75 4.18 4.69 1a8uA1 ILE 222 HB 0.09 0.08 0.12 -0.04 1.89 2.13 1a8uA1 ILE 222 HG12 -0.69 -0.08 -0.05 -0.04 1.49 0.63 1a8uA1 ILE 222 HG13 -0.24 -0.02 -0.41 -0.04 1.21 0.50 1a8uA1 ILE 222 HG23 0.09 -0.03 -0.13 -0.04 0.93 0.82 1a8uA1 ILE 222 HD13 -0.88 0.02 -0.22 -0.04 0.88 -0.24 1a8uA1 LEU 223 H 0.04 0.65 0.38 -0.55 8.37 8.90 1a8uA1 LEU 223 HA -0.17 0.43 0.99 -0.75 4.35 4.84 1a8uA1 LEU 223 HB2 -0.08 0.06 -0.16 -0.04 1.64 1.42 1a8uA1 LEU 223 HB3 -0.01 -0.07 0.06 -0.04 1.64 1.58 1a8uA1 LEU 223 HG -0.09 0.09 0.01 -0.04 1.64 1.60 1a8uA1 LEU 223 HD13 -0.03 0.01 -0.11 -0.04 0.93 0.76 1a8uA1 LEU 223 HD23 -0.02 -0.04 -0.25 -0.04 0.89 0.53 1a8uA1 HIS 224 H -0.08 0.61 0.42 -0.55 8.41 8.81 1a8uA1 HIS 224 HA -0.05 -0.02 0.85 -0.75 4.63 4.65 1a8uA1 HIS 224 HB2 -0.02 0.02 -0.23 -0.04 3.26 2.98 1a8uA1 HIS 224 HB3 -0.05 0.02 -0.07 -0.04 3.20 3.06 1a8uA1 HIS 224 HD2 -0.02 0.31 0.12 -0.04 6.97 7.33 1a8uA1 HIS 224 HE1 -0.00 0.30 -0.11 -0.04 7.75 7.88 1a8uA1 GLY 225 H -0.20 0.16 0.19 -0.55 8.43 8.03 1a8uA1 GLY 225 HA2 -0.08 0.13 0.87 -0.51 4.01 4.43 1a8uA1 GLY 225 HA3 -0.10 0.20 0.24 -0.51 4.01 3.84 1a8uA1 THR 226 H -0.04 0.44 0.29 -0.55 8.28 8.42 1a8uA1 THR 226 HA 0.03 0.10 0.53 -0.75 4.39 4.30 1a8uA1 THR 226 HB 0.00 0.07 0.15 -0.04 4.32 4.50 1a8uA1 THR 226 HG23 -0.01 0.04 -0.07 -0.04 1.22 1.13 1a8uA1 GLY 227 H -0.03 0.36 -0.30 -0.55 8.43 7.91 1a8uA1 GLY 227 HA2 0.01 0.17 0.59 -0.51 4.01 4.26 1a8uA1 GLY 227 HA3 -0.00 0.05 0.05 -0.51 4.01 3.60 1a8uA1 ASP 228 H 0.04 0.30 -0.46 -0.55 8.40 7.74 1a8uA1 ASP 228 HA -0.00 -0.19 0.45 -0.75 4.63 4.13 1a8uA1 ASP 228 HB2 0.04 0.07 0.04 -0.04 2.71 2.82 1a8uA1 ASP 228 HB3 0.15 0.09 0.11 -0.04 2.70 3.02 1a8uA1 ARG 229 H -0.04 0.10 0.27 -0.55 8.46 8.25 1a8uA1 ARG 229 HA -0.03 0.19 0.54 -0.75 4.34 4.29 1a8uA1 ARG 229 HB2 -0.04 0.05 0.08 -0.04 1.90 1.95 1a8uA1 ARG 229 HB3 -0.03 0.01 0.08 -0.04 1.80 1.82 1a8uA1 ARG 229 HG2 -0.01 0.02 -0.03 -0.04 1.67 1.62 1a8uA1 ARG 229 HG3 -0.00 0.18 0.08 -0.04 1.67 1.89 1a8uA1 ARG 229 HD2 0.01 -0.02 0.14 -0.04 3.22 3.31 1a8uA1 ARG 229 HD3 0.01 -0.01 0.05 -0.04 3.22 3.23 1a8uA1 THR 230 H -0.16 -0.12 -0.07 -0.55 8.28 7.39 1a8uA1 THR 230 HA -0.17 0.18 0.68 -0.75 4.39 4.33 1a8uA1 THR 230 HB -0.95 -0.10 0.11 -0.04 4.32 3.33 1a8uA1 THR 230 HG23 -0.59 0.02 -0.07 -0.04 1.22 0.54 1a8uA1 LEU 231 H -0.17 -0.02 -0.14 -0.55 8.37 7.49 1a8uA1 LEU 231 HA -0.03 0.26 0.68 -0.75 4.35 4.50 1a8uA1 LEU 231 HB2 0.07 -0.14 0.10 -0.04 1.64 1.64 1a8uA1 LEU 231 HB3 0.09 0.15 -0.00 -0.04 1.64 1.84 1a8uA1 LEU 231 HG -0.37 -0.15 -0.22 -0.04 1.64 0.86 1a8uA1 LEU 231 HD13 -0.03 0.04 -0.15 -0.04 0.93 0.74 1a8uA1 LEU 231 HD23 -0.06 0.06 0.00 -0.04 0.89 0.86 1a8uA1 PRO 232 HA 0.01 0.21 0.44 -0.51 4.44 4.59 1a8uA1 PRO 232 HB2 -0.04 -0.05 0.03 -0.04 2.28 2.18 1a8uA1 PRO 232 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 1a8uA1 PRO 232 HG2 -0.07 0.09 0.01 -0.04 2.03 2.02 1a8uA1 PRO 232 HG3 -0.05 0.10 -0.06 -0.04 2.03 1.98 1a8uA1 PRO 232 HD2 -0.03 0.10 0.05 -0.04 3.68 3.76 1a8uA1 PRO 232 HD3 -0.05 0.28 -0.44 -0.04 3.65 3.40 1a8uA1 ILE 233 H 0.00 0.26 0.23 -0.55 8.25 8.19 1a8uA1 ILE 233 HA -0.47 -0.03 0.38 -0.75 4.18 3.31 1a8uA1 ILE 233 HB 0.03 0.18 0.18 -0.04 1.89 2.23 1a8uA1 ILE 233 HG12 -0.05 -0.04 -0.05 -0.04 1.49 1.31 1a8uA1 ILE 233 HG13 -0.35 -0.10 0.06 -0.04 1.21 0.77 1a8uA1 ILE 233 HG23 -0.01 0.01 0.00 -0.04 0.93 0.90 1a8uA1 ILE 233 HD13 0.03 0.02 -0.22 -0.04 0.88 0.67 1a8uA1 GLU 234 H -0.04 0.12 -0.29 -0.55 8.60 7.85 1a8uA1 GLU 234 HA -0.02 0.05 0.31 -0.75 4.29 3.87 1a8uA1 GLU 234 HB2 -0.02 0.07 0.05 -0.04 2.09 2.15 1a8uA1 GLU 234 HB3 -0.02 -0.03 0.04 -0.04 1.99 1.94 1a8uA1 GLU 234 HG2 -0.03 0.10 -0.18 -0.04 2.34 2.18 1a8uA1 GLU 234 HG3 -0.03 0.06 -0.06 -0.04 2.34 2.27 1a8uA1 ASN 235 H -0.05 0.35 -0.40 -0.55 8.53 7.88 1a8uA1 ASN 235 HA -0.02 0.32 0.81 -0.75 4.76 5.11 1a8uA1 ASN 235 HB2 -0.02 -0.02 -0.07 -0.04 2.88 2.73 1a8uA1 ASN 235 HB3 -0.02 0.01 0.04 -0.04 2.79 2.78 1a8uA1 ASN 235 HD21 -0.05 -0.07 -0.15 -0.04 7.03 6.72 1a8uA1 ASN 235 HD22 -0.04 0.56 -0.15 -0.04 7.74 8.07 1a8uA1 THR 236 H -0.08 0.10 -0.36 -0.55 8.28 7.39 1a8uA1 THR 236 HA -0.00 0.36 0.80 -0.75 4.39 4.80 1a8uA1 THR 236 HB 0.02 0.07 -0.07 -0.04 4.32 4.31 1a8uA1 THR 236 HG23 0.04 0.01 -0.27 -0.04 1.22 0.96 1a8uA1 ALA 237 H -0.37 0.12 0.11 -0.55 8.40 7.71 1a8uA1 ALA 237 HA 0.21 0.05 0.16 -0.75 4.34 4.00 1a8uA1 ALA 237 HB3 0.01 -0.00 0.02 -0.04 1.41 1.39 1a8uA1 ARG 238 H -0.02 0.51 -0.07 -0.55 8.46 8.33 1a8uA1 ARG 238 HA -0.01 0.06 0.32 -0.75 4.34 3.95 1a8uA1 ARG 238 HB2 0.00 0.09 0.00 -0.04 1.90 1.96 1a8uA1 ARG 238 HB3 0.01 0.03 -0.03 -0.04 1.80 1.77 1a8uA1 ARG 238 HG2 0.12 0.02 -0.07 -0.04 1.67 1.69 1a8uA1 ARG 238 HG3 0.07 -0.09 -0.09 -0.04 1.67 1.52 1a8uA1 ARG 238 HD2 0.01 -0.04 -0.20 -0.04 3.22 2.95 1a8uA1 ARG 238 HD3 0.03 0.05 -0.07 -0.04 3.22 3.19 1a8uA1 VAL 239 H 0.02 0.26 -0.45 -0.55 8.24 7.53 1a8uA1 VAL 239 HA 0.01 0.07 0.48 -0.75 4.13 3.93 1a8uA1 VAL 239 HB 0.03 0.15 -0.06 -0.04 2.12 2.21 1a8uA1 VAL 239 HG13 0.02 -0.03 -0.07 -0.04 0.97 0.86 1a8uA1 VAL 239 HG23 -0.00 -0.01 -0.14 -0.04 0.95 0.75 1a8uA1 PHE 240 H 0.17 0.65 -0.13 -0.55 8.34 8.48 1a8uA1 PHE 240 HA -0.05 -0.03 0.26 -0.75 4.62 4.05 1a8uA1 PHE 240 HB2 -0.05 0.16 -0.31 -0.04 3.15 2.92 1a8uA1 PHE 240 HB3 -0.01 0.07 -0.05 -0.04 3.06 3.02 1a8uA1 PHE 240 HD2 -0.09 -0.03 -0.11 -0.04 7.28 7.01 1a8uA1 PHE 240 HE2 -0.42 -0.02 -0.08 -0.04 7.38 6.82 1a8uA1 PHE 240 HZ -1.76 0.02 -0.09 -0.04 7.32 5.44 1a8uA1 HIS 241 H 0.05 0.56 -0.27 -0.55 8.41 8.20 1a8uA1 HIS 241 HA -0.30 0.10 0.23 -0.75 4.63 3.91 1a8uA1 HIS 241 HB2 -0.93 -0.02 0.01 -0.04 3.26 2.27 1a8uA1 HIS 241 HB3 -0.44 0.12 0.02 -0.04 3.20 2.85 1a8uA1 HIS 241 HD2 -0.29 0.14 -0.01 -0.04 6.97 6.76 1a8uA1 HIS 241 HE1 -0.14 -0.05 -0.04 -0.04 7.75 7.47 1a8uA1 LYS 242 H -0.06 0.26 -0.46 -0.55 8.42 7.60 1a8uA1 LYS 242 HA -0.22 0.09 0.54 -0.75 4.32 3.96 1a8uA1 LYS 242 HB2 -0.04 0.10 0.09 -0.04 1.87 1.98 1a8uA1 LYS 242 HB3 -0.07 -0.06 0.04 -0.04 1.79 1.66 1a8uA1 LYS 242 HG2 -0.16 -0.04 -0.02 -0.04 1.46 1.20 1a8uA1 LYS 242 HG3 -0.10 0.21 0.07 -0.04 1.46 1.60 1a8uA1 LYS 242 HD2 -0.05 -0.04 -0.02 -0.04 1.69 1.54 1a8uA1 LYS 242 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.60 1a8uA1 LYS 242 HE2 -0.05 0.02 -0.00 -0.04 2.99 2.91 1a8uA1 LYS 242 HE3 -0.06 -0.02 -0.01 -0.04 2.99 2.86 1a8uA1 ALA 243 H 0.04 0.33 -0.24 -0.55 8.40 7.98 1a8uA1 ALA 243 HA 0.01 0.04 0.49 -0.75 4.34 4.13 1a8uA1 ALA 243 HB3 0.10 -0.02 0.05 -0.04 1.41 1.50 1a8uA1 LEU 244 H -0.01 0.38 -0.41 -0.55 8.37 7.79 1a8uA1 LEU 244 HA 0.01 0.13 0.65 -0.75 4.35 4.38 1a8uA1 LEU 244 HB2 0.10 -0.04 -0.20 -0.04 1.64 1.46 1a8uA1 LEU 244 HB3 -0.17 0.01 0.07 -0.04 1.64 1.51 1a8uA1 LEU 244 HG -0.01 -0.15 -0.03 -0.04 1.64 1.41 1a8uA1 LEU 244 HD13 0.07 0.04 -0.00 -0.04 0.93 1.00 1a8uA1 LEU 244 HD23 -0.04 -0.02 -0.08 -0.04 0.89 0.71 1a8uA1 PRO 245 HA -0.15 0.23 0.40 -0.51 4.44 4.41 1a8uA1 PRO 245 HB2 -0.08 -0.05 0.02 -0.04 2.28 2.13 1a8uA1 PRO 245 HB3 -0.16 0.05 0.11 -0.04 2.02 1.97 1a8uA1 PRO 245 HG2 -0.03 -0.04 0.03 -0.04 2.03 1.94 1a8uA1 PRO 245 HG3 -0.05 0.03 0.02 -0.04 2.03 1.99 1a8uA1 PRO 245 HD2 -0.02 0.12 -0.07 -0.04 3.68 3.67 1a8uA1 PRO 245 HD3 -0.06 0.34 -0.38 -0.04 3.65 3.52 1a8uA1 SER 246 H -0.00 0.08 -0.31 -0.55 8.46 7.68 1a8uA1 SER 246 HA 0.03 0.07 0.40 -0.75 4.49 4.23 1a8uA1 SER 246 HB2 0.04 -0.02 0.05 -0.04 3.95 3.97 1a8uA1 SER 246 HB3 0.02 -0.03 0.03 -0.04 3.93 3.91 1a8uA1 ALA 247 H 0.01 0.35 -0.36 -0.55 8.40 7.85 1a8uA1 ALA 247 HA 0.05 0.04 0.58 -0.75 4.34 4.26 1a8uA1 ALA 247 HB3 -0.05 -0.01 -0.13 -0.04 1.41 1.18 1a8uA1 GLU 248 H 0.03 0.45 0.39 -0.55 8.60 8.93 1a8uA1 GLU 248 HA 0.06 0.03 0.55 -0.75 4.29 4.17 1a8uA1 GLU 248 HB2 0.09 0.05 0.20 -0.04 2.09 2.39 1a8uA1 GLU 248 HB3 -0.10 -0.05 0.25 -0.04 1.99 2.05 1a8uA1 GLU 248 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.28 1a8uA1 GLU 248 HG3 -0.03 -0.03 -0.14 -0.04 2.34 2.10 1a8uA1 TYR 249 H 0.06 0.17 0.21 -0.55 8.29 8.18 1a8uA1 TYR 249 HA -0.16 0.26 1.07 -0.75 4.56 4.98 1a8uA1 TYR 249 HB2 -0.25 0.22 -0.09 -0.04 3.06 2.91 1a8uA1 TYR 249 HB3 -0.31 -0.04 0.13 -0.04 2.98 2.72 1a8uA1 TYR 249 HD2 -0.35 0.03 -0.07 -0.04 7.15 6.72 1a8uA1 TYR 249 HE2 -0.15 -0.07 -0.17 -0.04 6.85 6.41 1a8uA1 VAL 250 H -0.48 0.70 0.37 -0.55 8.24 8.28 1a8uA1 VAL 250 HA -0.26 0.19 1.02 -0.75 4.13 4.32 1a8uA1 VAL 250 HB -0.17 -0.06 0.13 -0.04 2.12 1.97 1a8uA1 VAL 250 HG13 -0.10 -0.02 -0.21 -0.04 0.97 0.59 1a8uA1 VAL 250 HG23 -0.09 0.01 -0.22 -0.04 0.95 0.61 1a8uA1 GLU 251 H -0.24 0.27 0.15 -0.55 8.60 8.22 1a8uA1 GLU 251 HA -0.20 0.24 1.03 -0.75 4.29 4.60 1a8uA1 GLU 251 HB2 -0.10 0.01 0.11 -0.04 2.09 2.07 1a8uA1 GLU 251 HB3 -0.07 -0.06 -0.03 -0.04 1.99 1.79 1a8uA1 GLU 251 HG2 -0.26 0.01 -0.14 -0.04 2.34 1.91 1a8uA1 GLU 251 HG3 -0.33 0.04 -0.17 -0.04 2.34 1.84 1a8uA1 VAL 252 H -0.09 0.66 0.29 -0.55 8.24 8.56 1a8uA1 VAL 252 HA -0.06 0.17 0.77 -0.75 4.13 4.27 1a8uA1 VAL 252 HB -0.14 -0.12 0.11 -0.04 2.12 1.92 1a8uA1 VAL 252 HG13 -0.08 0.02 -0.06 -0.04 0.97 0.81 1a8uA1 VAL 252 HG23 -0.06 0.03 -0.16 -0.04 0.95 0.72 1a8uA1 GLU 253 H -0.03 0.26 0.15 -0.55 8.60 8.44 1a8uA1 GLU 253 HA -0.03 -0.05 0.48 -0.75 4.29 3.94 1a8uA1 GLU 253 HB2 -0.01 0.07 0.15 -0.04 2.09 2.26 1a8uA1 GLU 253 HB3 0.01 0.02 0.15 -0.04 1.99 2.13 1a8uA1 GLU 253 HG2 0.01 0.04 0.00 -0.04 2.34 2.35 1a8uA1 GLU 253 HG3 0.01 0.02 -0.18 -0.04 2.34 2.15 1a8uA1 GLY 254 H -0.02 0.07 0.25 -0.55 8.43 8.19 1a8uA1 GLY 254 HA2 -0.00 0.04 0.31 -0.51 4.01 3.84 1a8uA1 GLY 254 HA3 0.02 0.15 0.36 -0.51 4.01 4.03 1a8uA1 ALA 255 H -0.18 0.28 -0.39 -0.55 8.40 7.56 1a8uA1 ALA 255 HA -0.42 0.20 0.47 -0.75 4.34 3.84 1a8uA1 ALA 255 HB3 -0.59 -0.02 -0.00 -0.04 1.41 0.76 1a8uA1 PRO 256 HA -0.01 0.24 0.10 -0.51 4.44 4.26 1a8uA1 PRO 256 HB2 0.06 0.07 0.02 -0.04 2.28 2.39 1a8uA1 PRO 256 HB3 0.09 0.14 -0.16 -0.04 2.02 2.05 1a8uA1 PRO 256 HG2 0.12 -0.16 -0.40 -0.04 2.03 1.55 1a8uA1 PRO 256 HG3 0.22 0.18 -0.11 -0.04 2.03 2.27 1a8uA1 PRO 256 HD2 -0.03 0.00 0.01 -0.04 3.68 3.63 1a8uA1 PRO 256 HD3 0.14 0.29 0.10 -0.04 3.65 4.14 1a8uA1 HIS 257 H -0.02 0.23 0.23 -0.55 8.41 8.31 1a8uA1 HIS 257 HA -0.25 0.04 0.55 -0.75 4.63 4.22 1a8uA1 HIS 257 HB2 -0.30 -0.21 0.27 -0.04 3.26 2.99 1a8uA1 HIS 257 HB3 -0.63 0.21 0.34 -0.04 3.20 3.07 1a8uA1 HIS 257 HD2 -1.69 0.03 -0.04 -0.04 6.97 5.22 1a8uA1 HIS 257 HE1 -0.44 0.16 0.07 -0.04 7.75 7.50 1a8uA1 GLY 258 H -0.18 0.60 0.05 -0.55 8.43 8.36 1a8uA1 GLY 258 HA2 -0.30 0.07 0.29 -0.51 4.01 3.56 1a8uA1 GLY 258 HA3 -0.04 0.05 0.28 -0.51 4.01 3.79 1a8uA1 LEU 259 H -0.06 0.64 -0.21 -0.55 8.37 8.19 1a8uA1 LEU 259 HA 0.17 -0.03 0.13 -0.75 4.35 3.86 1a8uA1 LEU 259 HB2 0.01 -0.03 -0.02 -0.04 1.64 1.57 1a8uA1 LEU 259 HB3 -0.07 0.10 -0.09 -0.04 1.64 1.54 1a8uA1 LEU 259 HG -0.08 0.24 0.03 -0.04 1.64 1.79 1a8uA1 LEU 259 HD13 0.04 -0.04 -0.13 -0.04 0.93 0.76 1a8uA1 LEU 259 HD23 -0.11 -0.03 -0.14 -0.04 0.89 0.58 1a8uA1 LEU 260 H -0.22 0.12 -0.29 -0.55 8.37 7.44 1a8uA1 LEU 260 HA -0.05 0.09 0.25 -0.75 4.35 3.88 1a8uA1 LEU 260 HB2 -0.31 0.00 -0.02 -0.04 1.64 1.27 1a8uA1 LEU 260 HB3 -0.21 0.03 -0.01 -0.04 1.64 1.41 1a8uA1 LEU 260 HG -1.11 -0.04 -0.03 -0.04 1.64 0.42 1a8uA1 LEU 260 HD13 -1.43 0.00 -0.12 -0.04 0.93 -0.66 1a8uA1 LEU 260 HD23 -0.13 0.01 -0.10 -0.04 0.89 0.63 1a8uA1 TRP 261 H 0.25 0.20 -0.26 -0.55 7.97 7.61 1a8uA1 TRP 261 HA -0.02 0.15 0.84 -0.75 4.62 4.83 1a8uA1 TRP 261 HB2 0.00 -0.03 0.05 -0.04 3.23 3.21 1a8uA1 TRP 261 HB3 0.06 0.05 0.15 -0.04 3.23 3.45 1a8uA1 TRP 261 HD1 -0.10 0.17 -0.05 -0.04 7.22 7.20 1a8uA1 TRP 261 HE1 -0.10 -0.08 0.05 -0.04 10.20 10.03 1a8uA1 TRP 261 HE3 -0.04 -0.00 -0.01 -0.04 7.59 7.49 1a8uA1 TRP 261 HZ2 -0.06 -0.02 0.01 -0.04 7.44 7.32 1a8uA1 TRP 261 HZ3 -0.03 -0.01 -0.02 -0.04 7.13 7.02 1a8uA1 TRP 261 HH2 -0.05 0.02 -0.01 -0.04 7.19 7.12 1a8uA1 THR 262 H 0.34 0.34 0.10 -0.55 8.28 8.51 1a8uA1 THR 262 HA 0.12 0.31 0.25 -0.75 4.39 4.31 1a8uA1 THR 262 HB 0.18 0.02 -0.01 -0.04 4.32 4.47 1a8uA1 THR 262 HG23 0.34 0.05 -0.05 -0.04 1.22 1.51 1a8uA1 HIS 263 H 0.18 0.34 -0.28 -0.55 8.41 8.10 1a8uA1 HIS 263 HA -0.03 0.18 0.74 -0.75 4.63 4.76 1a8uA1 HIS 263 HB2 -0.00 0.01 0.07 -0.04 3.26 3.30 1a8uA1 HIS 263 HB3 -0.01 -0.11 0.15 -0.04 3.20 3.19 1a8uA1 HIS 263 HD2 -0.01 -0.02 -0.02 -0.04 6.97 6.87 1a8uA1 HIS 263 HE1 0.04 0.06 -0.10 -0.04 7.75 7.70 1a8uA1 ALA 264 H -0.12 0.44 -0.30 -0.55 8.40 7.88 1a8uA1 ALA 264 HA -0.02 0.04 0.31 -0.75 4.34 3.91 1a8uA1 ALA 264 HB3 -0.19 0.06 0.10 -0.04 1.41 1.34 1a8uA1 GLU 265 H -0.09 0.15 -0.22 -0.55 8.60 7.89 1a8uA1 GLU 265 HA -0.04 0.10 0.42 -0.75 4.29 4.01 1a8uA1 GLU 265 HB2 -0.05 -0.02 0.06 -0.04 2.09 2.04 1a8uA1 GLU 265 HB3 -0.03 0.05 -0.00 -0.04 1.99 1.97 1a8uA1 GLU 265 HG2 -0.10 -0.05 0.03 -0.04 2.34 2.17 1a8uA1 GLU 265 HG3 -0.07 0.05 0.02 -0.04 2.34 2.29 1a8uA1 GLU 266 H 0.02 0.12 -0.21 -0.55 8.60 7.98 1a8uA1 GLU 266 HA 0.01 0.08 0.40 -0.75 4.29 4.03 1a8uA1 GLU 266 HB2 0.08 0.08 0.08 -0.04 2.09 2.29 1a8uA1 GLU 266 HB3 0.03 -0.01 -0.06 -0.04 1.99 1.90 1a8uA1 GLU 266 HG2 0.07 -0.00 0.02 -0.04 2.34 2.39 1a8uA1 GLU 266 HG3 0.03 0.03 0.01 -0.04 2.34 2.37 1a8uA1 VAL 267 H 0.03 0.55 -0.15 -0.55 8.24 8.11 1a8uA1 VAL 267 HA 0.02 0.01 0.41 -0.75 4.13 3.82 1a8uA1 VAL 267 HB 0.04 0.10 0.05 -0.04 2.12 2.27 1a8uA1 VAL 267 HG13 0.10 -0.02 -0.20 -0.04 0.97 0.80 1a8uA1 VAL 267 HG23 0.04 0.00 -0.20 -0.04 0.95 0.75 1a8uA1 ASN 268 H 0.02 0.78 -0.07 -0.55 8.53 8.72 1a8uA1 ASN 268 HA 0.04 -0.02 0.35 -0.75 4.76 4.38 1a8uA1 ASN 268 HB2 -0.00 0.09 0.13 -0.04 2.88 3.06 1a8uA1 ASN 268 HB3 0.01 -0.01 -0.01 -0.04 2.79 2.74 1a8uA1 ASN 268 HD21 -0.02 0.04 -0.15 -0.04 7.03 6.86 1a8uA1 ASN 268 HD22 -0.03 -0.03 -0.06 -0.04 7.74 7.59 1a8uA1 THR 269 H 0.01 0.56 -0.17 -0.55 8.28 8.13 1a8uA1 THR 269 HA 0.02 0.04 0.41 -0.75 4.39 4.11 1a8uA1 THR 269 HB 0.01 0.03 0.14 -0.04 4.32 4.46 1a8uA1 THR 269 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.08 1a8uA1 ALA 270 H 0.02 0.49 -0.17 -0.55 8.40 8.19 1a8uA1 ALA 270 HA 0.03 0.03 0.36 -0.75 4.34 4.01 1a8uA1 ALA 270 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.40 1a8uA1 LEU 271 H 0.04 0.68 -0.11 -0.55 8.37 8.43 1a8uA1 LEU 271 HA 0.10 0.01 0.41 -0.75 4.35 4.11 1a8uA1 LEU 271 HB2 0.05 -0.02 0.03 -0.04 1.64 1.66 1a8uA1 LEU 271 HB3 0.03 0.05 0.08 -0.04 1.64 1.76 1a8uA1 LEU 271 HG -0.03 0.05 -0.21 -0.04 1.64 1.41 1a8uA1 LEU 271 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.85 1a8uA1 LEU 271 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.70 1a8uA1 LEU 272 H 0.04 0.64 -0.14 -0.55 8.37 8.36 1a8uA1 LEU 272 HA 0.02 0.03 0.24 -0.75 4.35 3.88 1a8uA1 LEU 272 HB2 0.04 0.07 0.08 -0.04 1.64 1.79 1a8uA1 LEU 272 HB3 0.07 0.00 -0.03 -0.04 1.64 1.64 1a8uA1 LEU 272 HG 0.03 0.03 0.01 -0.04 1.64 1.66 1a8uA1 LEU 272 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.84 1a8uA1 LEU 272 HD23 0.07 -0.00 -0.14 -0.04 0.89 0.77 1a8uA1 ALA 273 H 0.06 0.48 -0.21 -0.55 8.40 8.18 1a8uA1 ALA 273 HA 0.05 0.04 0.46 -0.75 4.34 4.14 1a8uA1 ALA 273 HB3 0.06 -0.00 0.08 -0.04 1.41 1.51 1a8uA1 PHE 274 H 0.20 0.45 -0.26 -0.55 8.34 8.18 1a8uA1 PHE 274 HA 0.01 0.00 0.38 -0.75 4.62 4.25 1a8uA1 PHE 274 HB2 -0.00 -0.06 0.05 -0.04 3.15 3.10 1a8uA1 PHE 274 HB3 -0.02 0.12 0.15 -0.04 3.06 3.27 1a8uA1 PHE 274 HD2 -0.02 -0.01 -0.09 -0.04 7.28 7.12 1a8uA1 PHE 274 HE2 -0.01 -0.04 -0.29 -0.04 7.38 6.99 1a8uA1 PHE 274 HZ 0.00 0.19 -0.43 -0.04 7.32 7.05 1a8uA1 LEU 275 H 0.04 0.53 -0.12 -0.55 8.37 8.28 1a8uA1 LEU 275 HA -0.31 0.04 0.27 -0.75 4.35 3.60 1a8uA1 LEU 275 HB2 -0.09 0.04 0.02 -0.04 1.64 1.57 1a8uA1 LEU 275 HB3 -0.17 -0.01 -0.01 -0.04 1.64 1.41 1a8uA1 LEU 275 HG -0.01 0.23 -0.02 -0.04 1.64 1.81 1a8uA1 LEU 275 HD13 -0.48 -0.03 -0.15 -0.04 0.93 0.22 1a8uA1 LEU 275 HD23 -0.11 -0.03 -0.18 -0.04 0.89 0.53 1a8uA1 ALA 276 H 0.02 0.31 -0.46 -0.55 8.40 7.73 1a8uA1 ALA 276 HA 0.06 0.05 0.42 -0.75 4.34 4.11 1a8uA1 ALA 276 HB3 0.04 -0.01 0.07 -0.04 1.41 1.46 1a8uA1 LYS 277 H -0.08 0.31 -0.45 -0.55 8.42 7.65 1a8uA1 LYS 277 HA -0.02 0.07 0.46 -0.75 4.32 4.07 1a8uA1 LYS 277 HB2 -0.12 0.12 0.09 -0.04 1.87 1.92 1a8uA1 LYS 277 HB3 -0.03 -0.07 0.07 -0.04 1.79 1.71 1a8uA1 LYS 277 HG2 0.01 -0.06 -0.03 -0.04 1.46 1.33 1a8uA1 LYS 277 HG3 -0.00 0.26 0.10 -0.04 1.46 1.78 1a8uA1 LYS 277 HD2 0.06 -0.01 0.03 -0.04 1.69 1.73 1a8uA1 LYS 277 HD3 0.03 -0.05 0.02 -0.04 1.68 1.64 1a8uA1 LYS 277 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.93 1a8uA1 LYS 277 HE3 0.07 0.06 -0.07 -0.04 2.99 3.01