============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. TYR 2 0.840 5.662 -13.182 3.348 -99.200 -91.000 PHE 3 1.000 -4.319 -11.541 6.926 -99.200 -91.000 HIS 6 0.900 1.537 -4.415 1.113 -99.200 -91.000 TRP 12 1.040 0.012 11.330 10.101 -99.200 -91.000 TRP6 12 1.020 1.324 9.843 11.396 -99.200 -91.000 PHE 14 1.000 -0.214 18.279 18.529 -99.200 -91.000 TRP 19 1.040 -0.989 19.382 23.539 -99.200 -91.000 TRP6 19 1.020 1.305 18.833 23.768 -99.200 -91.000 TRP 26 1.040 5.720 19.467 29.453 -99.200 -91.000 TRP6 26 1.020 6.154 19.638 27.146 -99.200 -91.000 PHE 44 1.000 13.318 24.096 21.609 -99.200 -91.000 PHE 46 1.000 9.505 33.108 25.075 -99.200 -91.000 TRP 72 1.040 7.056 5.266 22.286 -99.200 -91.000 TRP6 72 1.020 5.756 6.818 21.079 -99.200 -91.000 HIS 74 0.900 12.189 -3.475 21.584 -99.200 -91.000 TYR 95 0.840 7.938 -0.320 3.928 -99.200 -91.000 PHE 98 1.000 10.391 5.361 7.528 -99.200 -91.000 PHE 100 1.000 12.027 10.631 10.307 -99.200 -91.000 HIS 104 0.900 9.450 24.102 14.735 -99.200 -91.000 TYR 108 0.840 -2.017 23.977 12.176 -99.200 -91.000 PHE 128 1.000 2.969 44.801 8.593 -99.200 -91.000 PHE 137 1.000 9.957 39.629 5.167 -99.200 -91.000 PHE 138 1.000 7.449 41.368 -0.536 -99.200 -91.000 HIS 139 0.900 16.521 46.524 -0.779 -99.200 -91.000 PHE 145 1.000 12.109 33.961 -2.290 -99.200 -91.000 TRP 150 1.040 12.215 39.074 -5.564 -99.200 -91.000 TRP6 150 1.020 10.990 39.424 -3.579 -99.200 -91.000 PHE 156 1.000 -0.877 37.312 -6.661 -99.200 -91.000 TRP 160 1.040 -2.390 38.974 4.103 -99.200 -91.000 TRP6 160 1.020 -1.258 39.288 6.151 -99.200 -91.000 PHE 166 1.000 9.239 36.411 1.069 -99.200 -91.000 TYR 167 0.840 6.116 34.782 5.192 -99.200 -91.000 TRP 170 1.040 12.122 31.525 2.902 -99.200 -91.000 TRP6 170 1.020 11.947 32.999 4.723 -99.200 -91.000 PHE 176 1.000 15.929 21.048 -4.486 -99.200 -91.000 PHE 186 1.000 20.972 25.027 -2.977 -99.200 -91.000 PHE 193 1.000 10.421 25.619 -5.859 -99.200 -91.000 TYR 206 0.840 -4.572 23.743 -4.982 -99.200 -91.000 PHE 212 1.000 11.737 25.613 -15.036 -99.200 -91.000 TRP 221 1.040 14.008 17.013 -6.904 -99.200 -91.000 TRP6 221 1.020 13.790 16.515 -4.607 -99.200 -91.000 PHE 223 1.000 9.278 20.863 -5.647 -99.200 -91.000 HIS 231 0.900 -4.875 32.852 9.343 -99.200 -91.000 HIS 232 0.900 -0.537 28.484 10.558 -99.200 -91.000 PHE 233 1.000 2.557 26.724 0.598 -99.200 -91.000 PHE 244 1.000 0.467 17.988 5.357 -99.200 -91.000 PHE 249 1.000 -0.580 14.286 24.773 -99.200 -91.000 PHE 266 1.000 12.792 18.264 30.866 -99.200 -91.000 TRP 267 1.040 4.155 22.184 35.864 -99.200 -91.000 TRP6 267 1.020 2.958 22.038 33.846 -99.200 -91.000 PHE 270 1.000 10.010 24.250 28.837 -99.200 -91.000 PHE 272 1.000 3.711 29.031 30.154 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bydA1 LEU 18 HA -0.12 -0.06 0.21 -0.75 4.35 3.62 2bydA1 LEU 18 HB2 0.18 -0.04 0.08 -0.04 1.64 1.81 2bydA1 LEU 18 HB3 -0.11 -0.02 -0.08 -0.04 1.64 1.40 2bydA1 LEU 18 HG 0.03 0.00 0.04 -0.04 1.64 1.67 2bydA1 LEU 18 HD13 0.10 -0.00 0.00 -0.04 0.93 0.99 2bydA1 LEU 18 HD23 -0.04 -0.01 0.03 -0.04 0.89 0.83 2bydA1 TYR 19 H 0.25 0.19 0.12 -0.55 8.29 8.30 2bydA1 TYR 19 HA 0.07 0.15 0.86 -0.75 4.56 4.88 2bydA1 TYR 19 HB2 0.06 0.03 0.00 -0.04 3.06 3.10 2bydA1 TYR 19 HB3 0.06 -0.02 0.02 -0.04 2.98 2.99 2bydA1 TYR 19 HD2 0.04 -0.01 -0.04 -0.04 7.15 7.09 2bydA1 TYR 19 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 2bydA1 PHE 20 H 0.31 0.13 0.08 -0.55 8.34 8.31 2bydA1 PHE 20 HA 0.02 0.09 0.50 -0.75 4.62 4.48 2bydA1 PHE 20 HB2 0.02 -0.00 0.10 -0.04 3.15 3.23 2bydA1 PHE 20 HB3 0.03 -0.01 0.23 -0.04 3.06 3.28 2bydA1 PHE 20 HD2 0.01 0.02 0.01 -0.04 7.28 7.28 2bydA1 PHE 20 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.30 2bydA1 PHE 20 HZ 0.00 -0.02 -0.03 -0.04 7.32 7.23 2bydA1 GLN 21 H 0.07 0.33 0.20 -0.55 8.47 8.52 2bydA1 GLN 21 HA -0.12 0.05 0.69 -0.75 4.36 4.23 2bydA1 GLN 21 HB2 0.08 -0.14 -0.74 -0.04 2.15 1.31 2bydA1 GLN 21 HB3 0.02 0.07 -0.18 -0.04 2.02 1.88 2bydA1 GLN 21 HG2 -0.08 0.31 -0.11 -0.04 2.40 2.47 2bydA1 GLN 21 HG3 -0.04 -0.02 -0.07 -0.04 2.39 2.22 2bydA1 GLN 21 HE21 -0.10 -0.04 -0.04 -0.04 6.97 6.75 2bydA1 GLN 21 HE22 -0.05 0.04 -0.05 -0.04 7.69 7.59 2bydA1 GLY 22 H -0.14 0.11 0.13 -0.55 8.43 7.99 2bydA1 GLY 22 HA2 -0.24 0.09 0.65 -0.51 4.01 3.99 2bydA1 GLY 22 HA3 -0.12 0.05 0.32 -0.51 4.01 3.75 2bydA1 HIS 23 H -0.05 0.16 0.16 -0.55 8.41 8.13 2bydA1 HIS 23 HA 0.17 0.00 0.85 -0.75 4.63 4.89 2bydA1 HIS 23 HB2 0.07 0.00 0.06 -0.04 3.26 3.35 2bydA1 HIS 23 HB3 0.13 0.00 0.05 -0.04 3.20 3.34 2bydA1 HIS 23 HD2 0.07 0.01 -0.07 -0.04 6.97 6.94 2bydA1 HIS 23 HE1 0.06 -0.02 0.02 -0.04 7.75 7.78 2bydA1 MET 24 H 0.28 0.18 0.10 -0.55 8.47 8.49 2bydA1 MET 24 HA -0.02 0.05 0.51 -0.75 4.52 4.31 2bydA1 MET 24 HB2 -0.21 0.15 0.11 -0.04 2.15 2.17 2bydA1 MET 24 HB3 -0.69 -0.07 0.10 -0.04 2.03 1.33 2bydA1 MET 24 HG2 -0.17 0.17 -0.21 -0.04 2.63 2.37 2bydA1 MET 24 HG3 -0.11 -0.02 0.03 -0.04 2.56 2.42 2bydA1 MET 24 HE3 -0.10 0.03 -0.31 -0.04 2.10 1.68 2bydA1 GLU 25 H -0.04 0.15 0.20 -0.55 8.60 8.36 2bydA1 GLU 25 HA -0.05 0.11 0.73 -0.75 4.29 4.32 2bydA1 GLU 25 HB2 -0.03 0.04 0.11 -0.04 2.09 2.18 2bydA1 GLU 25 HB3 -0.04 -0.07 0.21 -0.04 1.99 2.05 2bydA1 GLU 25 HG2 0.00 -0.02 0.04 -0.04 2.34 2.32 2bydA1 GLU 25 HG3 0.03 0.09 -0.20 -0.04 2.34 2.22 2bydA1 GLY 26 H -0.09 0.05 0.18 -0.55 8.43 8.03 2bydA1 GLY 26 HA2 -0.16 0.21 0.63 -0.51 4.01 4.18 2bydA1 GLY 26 HA3 -0.13 -0.02 0.40 -0.51 4.01 3.75 2bydA1 VAL 27 H -0.26 0.59 0.41 -0.55 8.24 8.43 2bydA1 VAL 27 HA -0.35 0.18 0.91 -0.75 4.13 4.12 2bydA1 VAL 27 HB -0.54 -0.10 0.12 -0.04 2.12 1.55 2bydA1 VAL 27 HG13 -1.75 -0.01 -0.16 -0.04 0.97 -0.99 2bydA1 VAL 27 HG23 -0.37 0.06 -0.14 -0.04 0.95 0.46 2bydA1 ARG 28 H -0.34 0.25 0.03 -0.55 8.46 7.85 2bydA1 ARG 28 HA -0.44 0.25 0.86 -0.75 4.34 4.26 2bydA1 ARG 28 HB2 -0.50 0.13 -0.05 -0.04 1.90 1.44 2bydA1 ARG 28 HB3 -1.82 -0.08 -0.08 -0.04 1.80 -0.22 2bydA1 ARG 28 HG2 -0.34 -0.07 -0.59 -0.04 1.67 0.64 2bydA1 ARG 28 HG3 -0.42 0.10 -0.18 -0.04 1.67 1.13 2bydA1 ARG 28 HD2 -0.56 -0.07 -0.05 -0.04 3.22 2.51 2bydA1 ARG 28 HD3 -0.32 0.14 0.18 -0.04 3.22 3.18 2bydA1 TRP 29 H 0.14 0.67 0.28 -0.55 7.97 8.52 2bydA1 TRP 29 HA 0.13 0.23 1.12 -0.75 4.62 5.34 2bydA1 TRP 29 HB2 0.08 -0.02 0.07 -0.04 3.23 3.32 2bydA1 TRP 29 HB3 0.09 -0.00 0.02 -0.04 3.23 3.30 2bydA1 TRP 29 HD1 -0.00 0.17 -0.14 -0.04 7.22 7.21 2bydA1 TRP 29 HE1 -0.02 0.03 -0.05 -0.04 10.20 10.12 2bydA1 TRP 29 HE3 -0.00 -0.04 -0.07 -0.04 7.59 7.44 2bydA1 TRP 29 HZ2 -0.01 0.03 -0.08 -0.04 7.44 7.34 2bydA1 TRP 29 HZ3 -0.03 0.13 -0.01 -0.04 7.13 7.17 2bydA1 TRP 29 HH2 -0.01 0.05 -0.24 -0.04 7.19 6.95 2bydA1 ALA 30 H 0.34 0.73 0.40 -0.55 8.40 9.33 2bydA1 ALA 30 HA 0.26 0.29 0.95 -0.75 4.34 5.09 2bydA1 ALA 30 HB3 0.07 -0.02 -0.09 -0.04 1.41 1.33 2bydA1 PHE 31 H 0.33 0.65 0.35 -0.55 8.34 9.11 2bydA1 PHE 31 HA 0.04 0.21 0.90 -0.75 4.62 5.01 2bydA1 PHE 31 HB2 -0.01 0.07 -0.18 -0.04 3.15 2.99 2bydA1 PHE 31 HB3 0.03 -0.01 0.04 -0.04 3.06 3.08 2bydA1 PHE 31 HD2 -0.09 0.00 -0.25 -0.04 7.28 6.90 2bydA1 PHE 31 HE2 -0.21 -0.12 -0.24 -0.04 7.38 6.77 2bydA1 PHE 31 HZ -1.69 -0.04 -0.11 -0.04 7.32 5.44 2bydA1 SER 32 H -0.52 0.27 0.10 -0.55 8.46 7.76 2bydA1 SER 32 HA -0.71 0.25 0.82 -0.75 4.49 4.09 2bydA1 SER 32 HB2 -0.56 0.03 0.06 -0.04 3.95 3.45 2bydA1 SER 32 HB3 -0.40 0.04 0.20 -0.04 3.93 3.72 2bydA1 CYS 33 H -0.07 0.35 0.21 -0.55 8.50 8.44 2bydA1 CYS 33 HA 0.32 0.05 0.47 -0.75 4.58 4.66 2bydA1 CYS 33 HB2 0.31 -0.01 -0.20 -0.04 2.97 3.03 2bydA1 CYS 33 HB3 0.51 0.05 -0.06 -0.04 2.97 3.42 2bydA1 GLY 34 H -0.14 0.58 -0.01 -0.55 8.43 8.31 2bydA1 GLY 34 HA2 -0.01 0.06 0.39 -0.51 4.01 3.94 2bydA1 GLY 34 HA3 -0.08 -0.06 0.31 -0.51 4.01 3.67 2bydA1 THR 35 H -0.14 0.21 -0.36 -0.55 8.28 7.43 2bydA1 THR 35 HA -0.03 0.22 0.85 -0.75 4.39 4.68 2bydA1 THR 35 HB -0.04 -0.01 0.14 -0.04 4.32 4.36 2bydA1 THR 35 HG23 -0.07 -0.02 -0.10 -0.04 1.22 0.99 2bydA1 TRP 36 H 0.14 0.28 -0.33 -0.55 7.97 7.51 2bydA1 TRP 36 HA -0.06 -0.03 0.51 -0.75 4.62 4.29 2bydA1 TRP 36 HB2 -0.14 0.03 0.08 -0.04 3.23 3.16 2bydA1 TRP 36 HB3 0.06 0.14 0.21 -0.04 3.23 3.61 2bydA1 TRP 36 HD1 0.06 -0.04 -0.02 -0.04 7.22 7.18 2bydA1 TRP 36 HE1 -0.43 -0.06 -0.08 -0.04 10.20 9.59 2bydA1 TRP 36 HE3 0.29 0.02 0.01 -0.04 7.59 7.87 2bydA1 TRP 36 HZ2 -0.97 -0.00 -0.12 -0.04 7.44 6.31 2bydA1 TRP 36 HZ3 0.39 0.05 0.02 -0.04 7.13 7.55 2bydA1 TRP 36 HH2 0.35 0.05 -0.06 -0.04 7.19 7.48 2bydA1 LEU 37 H 0.08 0.10 0.08 -0.55 8.37 8.08 2bydA1 LEU 37 HA -0.32 0.21 0.78 -0.75 4.35 4.26 2bydA1 LEU 37 HB2 -0.05 -0.05 0.17 -0.04 1.64 1.67 2bydA1 LEU 37 HB3 -0.11 -0.01 0.04 -0.04 1.64 1.53 2bydA1 LEU 37 HG -0.03 0.12 -0.48 -0.04 1.64 1.20 2bydA1 LEU 37 HD13 -0.04 -0.02 -0.03 -0.04 0.93 0.80 2bydA1 LEU 37 HD23 -0.10 0.05 -0.13 -0.04 0.89 0.67 2bydA1 PRO 38 HA -0.15 -0.02 0.49 -0.51 4.44 4.26 2bydA1 PRO 38 HB2 -0.14 0.09 -0.08 -0.04 2.28 2.11 2bydA1 PRO 38 HB3 -0.46 -0.00 -0.02 -0.04 2.02 1.49 2bydA1 PRO 38 HG2 -0.51 0.03 0.01 -0.04 2.03 1.52 2bydA1 PRO 38 HG3 -1.72 0.06 -0.03 -0.04 2.03 0.30 2bydA1 PRO 38 HD2 -0.81 0.17 0.07 -0.04 3.68 3.07 2bydA1 PRO 38 HD3 -2.44 0.08 -0.27 -0.04 3.65 0.98 2bydA1 SER 39 H -0.02 0.08 0.19 -0.55 8.46 8.16 2bydA1 SER 39 HA -0.02 0.18 0.62 -0.75 4.49 4.52 2bydA1 SER 39 HB2 -0.05 0.01 0.17 -0.04 3.95 4.03 2bydA1 SER 39 HB3 -0.00 0.13 0.18 -0.04 3.93 4.19 2bydA1 ARG 40 H -0.27 0.20 0.15 -0.55 8.46 7.99 2bydA1 ARG 40 HA -1.13 0.14 0.47 -0.75 4.34 3.07 2bydA1 ARG 40 HB2 -1.37 0.07 0.15 -0.04 1.90 0.70 2bydA1 ARG 40 HB3 -0.56 -0.05 0.13 -0.04 1.80 1.28 2bydA1 ARG 40 HG2 -0.64 -0.01 -0.26 -0.04 1.67 0.71 2bydA1 ARG 40 HG3 -2.15 0.03 0.02 -0.04 1.67 -0.48 2bydA1 ARG 40 HD2 -1.04 0.02 0.01 -0.04 3.22 2.17 2bydA1 ARG 40 HD3 -0.47 -0.01 -0.02 -0.04 3.22 2.68 2bydA1 ALA 41 H -0.18 0.11 -0.12 -0.55 8.40 7.66 2bydA1 ALA 41 HA -0.09 0.11 0.35 -0.75 4.34 3.97 2bydA1 ALA 41 HB3 -0.04 0.03 0.02 -0.04 1.41 1.37 2bydA1 GLU 42 H 0.01 0.05 -0.45 -0.55 8.60 7.67 2bydA1 GLU 42 HA 0.20 0.13 0.41 -0.75 4.29 4.28 2bydA1 GLU 42 HB2 0.01 0.02 0.10 -0.04 2.09 2.18 2bydA1 GLU 42 HB3 -0.04 0.04 -0.00 -0.04 1.99 1.95 2bydA1 GLU 42 HG2 0.25 0.10 -0.03 -0.04 2.34 2.62 2bydA1 GLU 42 HG3 0.09 -0.09 -0.00 -0.04 2.34 2.29 2bydA1 TRP 43 H 0.20 0.47 -0.19 -0.55 7.97 7.90 2bydA1 TRP 43 HA 0.09 0.04 0.42 -0.75 4.62 4.42 2bydA1 TRP 43 HB2 0.01 0.01 0.04 -0.04 3.23 3.24 2bydA1 TRP 43 HB3 0.17 0.07 0.14 -0.04 3.23 3.56 2bydA1 TRP 43 HD1 0.62 -0.01 -0.09 -0.04 7.22 7.70 2bydA1 TRP 43 HE1 0.57 0.27 0.05 -0.04 10.20 11.05 2bydA1 TRP 43 HE3 -0.11 -0.04 -0.01 -0.04 7.59 7.39 2bydA1 TRP 43 HZ2 0.18 0.06 -0.10 -0.04 7.44 7.54 2bydA1 TRP 43 HZ3 0.32 -0.01 -0.07 -0.04 7.13 7.33 2bydA1 TRP 43 HH2 0.06 0.06 -0.28 -0.04 7.19 6.98 2bydA1 LEU 44 H 0.10 0.56 -0.12 -0.55 8.37 8.37 2bydA1 LEU 44 HA -0.16 0.08 0.30 -0.75 4.35 3.82 2bydA1 LEU 44 HB2 -0.02 0.04 0.04 -0.04 1.64 1.66 2bydA1 LEU 44 HB3 -0.01 -0.09 -0.02 -0.04 1.64 1.48 2bydA1 LEU 44 HG 0.13 0.10 -0.03 -0.04 1.64 1.80 2bydA1 LEU 44 HD13 0.03 -0.03 -0.18 -0.04 0.93 0.71 2bydA1 LEU 44 HD23 0.31 0.01 -0.22 -0.04 0.89 0.95 2bydA1 LEU 45 H 0.03 0.34 -0.43 -0.55 8.37 7.76 2bydA1 LEU 45 HA -0.03 0.06 0.56 -0.75 4.35 4.18 2bydA1 LEU 45 HB2 0.03 0.03 0.07 -0.04 1.64 1.73 2bydA1 LEU 45 HB3 0.13 0.04 0.09 -0.04 1.64 1.86 2bydA1 LEU 45 HG -0.02 0.02 -0.27 -0.04 1.64 1.33 2bydA1 LEU 45 HD13 -0.05 -0.00 -0.03 -0.04 0.93 0.81 2bydA1 LEU 45 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.76 2bydA1 ALA 46 H 0.12 0.50 -0.11 -0.55 8.40 8.36 2bydA1 ALA 46 HA 0.10 0.04 0.41 -0.75 4.34 4.14 2bydA1 ALA 46 HB3 0.22 0.02 0.08 -0.04 1.41 1.68 2bydA1 VAL 47 H -0.32 0.39 -0.35 -0.55 8.24 7.40 2bydA1 VAL 47 HA -0.28 0.01 0.33 -0.75 4.13 3.44 2bydA1 VAL 47 HB -0.35 0.07 0.11 -0.04 2.12 1.91 2bydA1 VAL 47 HG13 -0.58 -0.01 -0.11 -0.04 0.97 0.23 2bydA1 VAL 47 HG23 -0.74 0.03 -0.02 -0.04 0.95 0.18 2bydA1 ARG 48 H -0.11 0.32 -0.22 -0.55 8.46 7.89 2bydA1 ARG 48 HA -0.08 0.07 0.53 -0.75 4.34 4.10 2bydA1 ARG 48 HB2 -0.04 0.13 0.15 -0.04 1.90 2.10 2bydA1 ARG 48 HB3 -0.03 -0.12 0.14 -0.04 1.80 1.75 2bydA1 ARG 48 HG2 -0.06 0.19 -0.31 -0.04 1.67 1.46 2bydA1 ARG 48 HG3 -0.08 0.19 0.10 -0.04 1.67 1.84 2bydA1 ARG 48 HD2 -0.03 -0.20 -0.05 -0.04 3.22 2.90 2bydA1 ARG 48 HD3 -0.04 -0.03 0.00 -0.04 3.22 3.11 2bydA1 SER 49 H 0.01 0.32 -0.59 -0.55 8.46 7.66 2bydA1 SER 49 HA 0.17 0.15 0.47 -0.75 4.49 4.53 2bydA1 SER 49 HB2 0.16 0.07 0.03 -0.04 3.95 4.16 2bydA1 SER 49 HB3 0.23 -0.10 0.07 -0.04 3.93 4.09 2bydA1 ILE 50 H 0.05 0.23 -0.36 -0.55 8.25 7.62 2bydA1 ILE 50 HA 0.03 0.17 0.81 -0.75 4.18 4.43 2bydA1 ILE 50 HB 0.01 -0.14 0.09 -0.04 1.89 1.80 2bydA1 ILE 50 HG12 -0.04 0.20 0.04 -0.04 1.49 1.65 2bydA1 ILE 50 HG13 -0.02 0.05 -0.22 -0.04 1.21 0.98 2bydA1 ILE 50 HG23 0.07 0.04 -0.15 -0.04 0.93 0.85 2bydA1 ILE 50 HD13 0.02 -0.05 -0.16 -0.04 0.88 0.64 2bydA1 GLN 51 H -0.02 0.06 0.12 -0.55 8.47 8.09 2bydA1 GLN 51 HA 0.00 0.25 0.50 -0.75 4.36 4.37 2bydA1 GLN 51 HB2 -0.01 -0.11 0.12 -0.04 2.15 2.11 2bydA1 GLN 51 HB3 -0.00 -0.01 0.13 -0.04 2.02 2.09 2bydA1 GLN 51 HG2 -0.03 0.14 0.07 -0.04 2.40 2.54 2bydA1 GLN 51 HG3 -0.07 -0.01 0.07 -0.04 2.39 2.35 2bydA1 GLN 51 HE21 -0.00 0.43 0.12 -0.04 6.97 7.48 2bydA1 GLN 51 HE22 -0.00 -0.16 0.05 -0.04 7.69 7.54 2bydA1 PRO 52 HA -0.01 0.14 0.37 -0.51 4.44 4.43 2bydA1 PRO 52 HB2 0.01 -0.02 0.08 -0.04 2.28 2.31 2bydA1 PRO 52 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 2bydA1 PRO 52 HG2 0.01 0.05 0.11 -0.04 2.03 2.16 2bydA1 PRO 52 HG3 0.00 0.14 0.10 -0.04 2.03 2.24 2bydA1 PRO 52 HD2 0.01 0.06 0.22 -0.04 3.68 3.93 2bydA1 PRO 52 HD3 0.01 0.26 0.26 -0.04 3.65 4.14 2bydA1 GLU 53 H 0.02 0.19 -0.08 -0.55 8.60 8.18 2bydA1 GLU 53 HA 0.04 0.09 0.45 -0.75 4.29 4.11 2bydA1 GLU 53 HB2 0.03 0.03 0.08 -0.04 2.09 2.19 2bydA1 GLU 53 HB3 0.03 0.02 0.09 -0.04 1.99 2.09 2bydA1 GLU 53 HG2 0.03 0.03 -0.30 -0.04 2.34 2.06 2bydA1 GLU 53 HG3 0.03 0.04 -0.04 -0.04 2.34 2.32 2bydA1 GLU 54 H 0.03 0.19 -0.49 -0.55 8.60 7.79 2bydA1 GLU 54 HA 0.07 0.10 0.60 -0.75 4.29 4.31 2bydA1 GLU 54 HB2 0.03 0.13 0.08 -0.04 2.09 2.29 2bydA1 GLU 54 HB3 0.06 0.01 -0.04 -0.04 1.99 1.97 2bydA1 GLU 54 HG2 0.03 -0.06 -0.06 -0.04 2.34 2.20 2bydA1 GLU 54 HG3 0.02 0.03 -0.01 -0.04 2.34 2.34 2bydA1 LYS 55 H 0.02 0.59 -0.03 -0.55 8.42 8.45 2bydA1 LYS 55 HA 0.07 0.01 0.50 -0.75 4.32 4.15 2bydA1 LYS 55 HB2 -0.13 0.16 0.06 -0.04 1.87 1.91 2bydA1 LYS 55 HB3 -0.05 0.12 0.14 -0.04 1.79 1.96 2bydA1 LYS 55 HG2 -0.15 -0.03 -0.40 -0.04 1.46 0.84 2bydA1 LYS 55 HG3 -0.82 -0.06 -0.04 -0.04 1.46 0.50 2bydA1 LYS 55 HD2 -0.29 0.13 -0.07 -0.04 1.69 1.42 2bydA1 LYS 55 HD3 -0.15 -0.01 -0.04 -0.04 1.68 1.45 2bydA1 LYS 55 HE2 -0.36 -0.04 -0.10 -0.04 2.99 2.45 2bydA1 LYS 55 HE3 -1.03 -0.05 -0.08 -0.04 2.99 1.80 2bydA1 GLU 56 H 0.09 0.46 -0.28 -0.55 8.60 8.32 2bydA1 GLU 56 HA 0.26 0.03 0.36 -0.75 4.29 4.19 2bydA1 GLU 56 HB2 0.10 0.05 0.08 -0.04 2.09 2.28 2bydA1 GLU 56 HB3 0.08 0.13 0.12 -0.04 1.99 2.27 2bydA1 GLU 56 HG2 0.06 0.00 -0.17 -0.04 2.34 2.19 2bydA1 GLU 56 HG3 0.10 -0.02 -0.00 -0.04 2.34 2.37 2bydA1 ARG 57 H 0.11 0.36 -0.26 -0.55 8.46 8.11 2bydA1 ARG 57 HA 0.01 0.01 0.37 -0.75 4.34 3.98 2bydA1 ARG 57 HB2 0.11 0.15 0.17 -0.04 1.90 2.29 2bydA1 ARG 57 HB3 0.05 -0.06 -0.03 -0.04 1.80 1.72 2bydA1 ARG 57 HG2 0.01 -0.05 0.03 -0.04 1.67 1.63 2bydA1 ARG 57 HG3 0.05 0.15 0.10 -0.04 1.67 1.92 2bydA1 ARG 57 HD2 0.05 -0.01 -0.03 -0.04 3.22 3.20 2bydA1 ARG 57 HD3 0.08 -0.00 0.01 -0.04 3.22 3.27 2bydA1 ILE 58 H 0.25 0.48 -0.25 -0.55 8.25 8.18 2bydA1 ILE 58 HA 0.60 -0.05 0.36 -0.75 4.18 4.33 2bydA1 ILE 58 HB 0.37 0.14 0.16 -0.04 1.89 2.52 2bydA1 ILE 58 HG12 0.35 -0.07 0.01 -0.04 1.49 1.74 2bydA1 ILE 58 HG13 0.32 0.00 -0.04 -0.04 1.21 1.45 2bydA1 ILE 58 HG23 0.58 -0.03 -0.12 -0.04 0.93 1.32 2bydA1 ILE 58 HD13 0.16 0.01 -0.15 -0.04 0.88 0.85 2bydA1 GLY 59 H 0.43 0.53 -0.27 -0.55 8.43 8.58 2bydA1 GLY 59 HA2 0.09 0.01 0.38 -0.51 4.01 3.98 2bydA1 GLY 59 HA3 -0.02 0.03 0.26 -0.51 4.01 3.77 2bydA1 GLN 60 H 0.05 0.42 -0.56 -0.55 8.47 7.84 2bydA1 GLN 60 HA -0.03 0.00 0.52 -0.75 4.36 4.10 2bydA1 GLN 60 HB2 -0.21 0.00 0.13 -0.04 2.15 2.02 2bydA1 GLN 60 HB3 -0.12 0.00 0.06 -0.04 2.02 1.93 2bydA1 GLN 60 HG2 -0.01 0.00 0.02 -0.04 2.40 2.37 2bydA1 GLN 60 HG3 -0.04 0.00 -0.01 -0.04 2.39 2.30 2bydA1 GLN 60 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.85 2bydA1 GLN 60 HE22 -0.03 -0.05 0.00 -0.04 7.69 7.57 2bydA1 PHE 61 H 0.19 0.36 -0.22 -0.55 8.34 8.12 2bydA1 PHE 61 HA 0.12 -0.03 0.37 -0.75 4.62 4.32 2bydA1 PHE 61 HB2 0.13 0.20 0.05 -0.04 3.15 3.49 2bydA1 PHE 61 HB3 0.08 -0.17 -0.01 -0.04 3.06 2.92 2bydA1 PHE 61 HD2 0.12 0.02 0.06 -0.04 7.28 7.44 2bydA1 PHE 61 HE2 0.10 -0.02 -0.07 -0.04 7.38 7.36 2bydA1 PHE 61 HZ 0.08 0.01 -0.04 -0.04 7.32 7.32 2bydA1 VAL 62 H 0.29 0.00 0.20 -0.55 8.24 8.18 2bydA1 VAL 62 HA -0.00 0.30 0.73 -0.75 4.13 4.41 2bydA1 VAL 62 HB 0.15 -0.10 0.16 -0.04 2.12 2.28 2bydA1 VAL 62 HG13 -0.45 -0.01 -0.05 -0.04 0.97 0.42 2bydA1 VAL 62 HG23 0.04 0.03 0.05 -0.04 0.95 1.04 2bydA1 PHE 63 H 0.29 0.03 0.12 -0.55 8.34 8.23 2bydA1 PHE 63 HA -0.09 0.28 0.82 -0.75 4.62 4.88 2bydA1 PHE 63 HB2 -0.02 -0.01 0.10 -0.04 3.15 3.19 2bydA1 PHE 63 HB3 -0.07 -0.13 0.03 -0.04 3.06 2.84 2bydA1 PHE 63 HD2 -0.01 -0.07 -0.17 -0.04 7.28 6.99 2bydA1 PHE 63 HE2 0.01 0.06 -0.17 -0.04 7.38 7.24 2bydA1 PHE 63 HZ 0.01 0.06 -0.07 -0.04 7.32 7.28 2bydA1 ALA 64 H -0.21 0.79 0.31 -0.55 8.40 8.73 2bydA1 ALA 64 HA -0.67 0.12 0.38 -0.75 4.34 3.41 2bydA1 ALA 64 HB3 -0.44 0.02 0.09 -0.04 1.41 1.04 2bydA1 ARG 65 H -0.02 0.07 -0.17 -0.55 8.46 7.78 2bydA1 ARG 65 HA -0.07 0.17 0.30 -0.75 4.34 3.98 2bydA1 ARG 65 HB2 -0.01 0.08 0.03 -0.04 1.90 1.95 2bydA1 ARG 65 HB3 -0.01 0.00 0.08 -0.04 1.80 1.83 2bydA1 ARG 65 HG2 -0.00 -0.11 -0.01 -0.04 1.67 1.51 2bydA1 ARG 65 HG3 -0.03 0.05 -0.25 -0.04 1.67 1.41 2bydA1 ARG 65 HD2 -0.03 0.05 -0.04 -0.04 3.22 3.16 2bydA1 ARG 65 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.14 2bydA1 ASP 66 H -0.10 0.20 -0.41 -0.55 8.40 7.55 2bydA1 ASP 66 HA -0.24 0.12 0.58 -0.75 4.63 4.33 2bydA1 ASP 66 HB2 -0.13 0.06 0.11 -0.04 2.71 2.71 2bydA1 ASP 66 HB3 -0.67 0.06 0.02 -0.04 2.70 2.07 2bydA1 ALA 67 H -0.36 0.37 -0.05 -0.55 8.40 7.81 2bydA1 ALA 67 HA -0.14 0.09 0.55 -0.75 4.34 4.09 2bydA1 ALA 67 HB3 -0.51 0.05 0.04 -0.04 1.41 0.95 2bydA1 LYS 68 H -0.23 0.69 -0.05 -0.55 8.42 8.27 2bydA1 LYS 68 HA 0.46 0.03 0.42 -0.75 4.32 4.48 2bydA1 LYS 68 HB2 0.00 0.03 0.09 -0.04 1.87 1.95 2bydA1 LYS 68 HB3 0.40 -0.03 -0.02 -0.04 1.79 2.09 2bydA1 LYS 68 HG2 -0.37 -0.05 0.03 -0.04 1.46 1.03 2bydA1 LYS 68 HG3 -0.55 0.01 0.05 -0.04 1.46 0.93 2bydA1 LYS 68 HD2 -0.41 -0.02 0.01 -0.04 1.69 1.23 2bydA1 LYS 68 HD3 -0.22 -0.13 -0.16 -0.04 1.68 1.12 2bydA1 LYS 68 HE2 0.03 -0.11 -0.00 -0.04 2.99 2.86 2bydA1 LYS 68 HE3 0.13 -0.03 0.12 -0.04 2.99 3.17 2bydA1 ALA 69 H -0.05 0.34 -0.41 -0.55 8.40 7.74 2bydA1 ALA 69 HA 0.10 -0.03 0.42 -0.75 4.34 4.08 2bydA1 ALA 69 HB3 -0.15 0.04 0.03 -0.04 1.41 1.29 2bydA1 ALA 70 H -0.23 0.53 -0.14 -0.55 8.40 8.02 2bydA1 ALA 70 HA -0.07 0.03 0.46 -0.75 4.34 4.00 2bydA1 ALA 70 HB3 0.05 0.03 0.09 -0.04 1.41 1.53 2bydA1 MET 71 H 0.20 0.70 -0.12 -0.55 8.47 8.70 2bydA1 MET 71 HA 0.13 0.03 0.43 -0.75 4.52 4.37 2bydA1 MET 71 HB2 0.43 0.06 0.05 -0.04 2.15 2.66 2bydA1 MET 71 HB3 0.55 0.10 0.10 -0.04 2.03 2.74 2bydA1 MET 71 HG2 0.40 -0.03 -0.09 -0.04 2.63 2.88 2bydA1 MET 71 HG3 0.22 -0.05 -0.29 -0.04 2.56 2.41 2bydA1 MET 71 HE3 -0.35 -0.01 -0.25 -0.04 2.10 1.45 2bydA1 ALA 72 H 0.12 0.49 -0.27 -0.55 8.40 8.19 2bydA1 ALA 72 HA -0.32 -0.02 0.28 -0.75 4.34 3.53 2bydA1 ALA 72 HB3 -0.03 0.03 0.06 -0.04 1.41 1.42 2bydA1 GLY 73 H 0.02 0.48 -0.22 -0.55 8.43 8.16 2bydA1 GLY 73 HA2 0.06 -0.01 0.30 -0.51 4.01 3.85 2bydA1 GLY 73 HA3 0.06 0.09 0.26 -0.51 4.01 3.90 2bydA1 ARG 74 H 0.03 0.45 -0.27 -0.55 8.46 8.12 2bydA1 ARG 74 HA -0.02 0.01 0.34 -0.75 4.34 3.92 2bydA1 ARG 74 HB2 0.04 0.13 0.16 -0.04 1.90 2.19 2bydA1 ARG 74 HB3 -0.01 -0.06 0.03 -0.04 1.80 1.73 2bydA1 ARG 74 HG2 0.08 0.28 0.02 -0.04 1.67 2.01 2bydA1 ARG 74 HG3 0.06 -0.07 -0.04 -0.04 1.67 1.58 2bydA1 ARG 74 HD2 0.05 -0.04 -0.10 -0.04 3.22 3.09 2bydA1 ARG 74 HD3 0.08 -0.00 -0.03 -0.04 3.22 3.23 2bydA1 LEU 75 H -0.01 0.58 -0.07 -0.55 8.37 8.33 2bydA1 LEU 75 HA 0.07 0.05 0.36 -0.75 4.35 4.07 2bydA1 LEU 75 HB2 -0.12 0.05 0.06 -0.04 1.64 1.60 2bydA1 LEU 75 HB3 0.02 -0.01 -0.04 -0.04 1.64 1.57 2bydA1 LEU 75 HG 0.06 0.16 0.01 -0.04 1.64 1.82 2bydA1 LEU 75 HD13 0.02 -0.04 -0.12 -0.04 0.93 0.75 2bydA1 LEU 75 HD23 0.25 0.02 -0.08 -0.04 0.89 1.04 2bydA1 MET 76 H -0.03 0.58 -0.21 -0.55 8.47 8.27 2bydA1 MET 76 HA 0.11 0.00 0.44 -0.75 4.52 4.32 2bydA1 MET 76 HB2 0.08 0.14 0.03 -0.04 2.15 2.37 2bydA1 MET 76 HB3 0.30 -0.06 -0.09 -0.04 2.03 2.14 2bydA1 MET 76 HG2 0.07 -0.08 -0.11 -0.04 2.63 2.46 2bydA1 MET 76 HG3 -0.09 0.15 -0.04 -0.04 2.56 2.55 2bydA1 MET 76 HE3 0.34 0.01 -0.34 -0.04 2.10 2.07 2bydA1 ILE 77 H -0.06 0.49 -0.24 -0.55 8.25 7.88 2bydA1 ILE 77 HA -0.28 0.03 0.41 -0.75 4.18 3.58 2bydA1 ILE 77 HB -0.21 0.14 0.14 -0.04 1.89 1.92 2bydA1 ILE 77 HG12 -0.49 -0.05 -0.07 -0.04 1.49 0.84 2bydA1 ILE 77 HG13 -0.10 0.15 0.04 -0.04 1.21 1.26 2bydA1 ILE 77 HG23 -0.68 -0.02 -0.19 -0.04 0.93 0.01 2bydA1 ILE 77 HD13 0.06 -0.03 -0.10 -0.04 0.88 0.77 2bydA1 ARG 78 H -0.26 0.55 -0.02 -0.55 8.46 8.18 2bydA1 ARG 78 HA -0.43 0.02 0.45 -0.75 4.34 3.62 2bydA1 ARG 78 HB2 -1.02 0.06 0.13 -0.04 1.90 1.03 2bydA1 ARG 78 HB3 -2.08 0.00 0.04 -0.04 1.80 -0.28 2bydA1 ARG 78 HG2 -0.58 -0.04 0.03 -0.04 1.67 1.03 2bydA1 ARG 78 HG3 -0.42 0.09 0.07 -0.04 1.67 1.37 2bydA1 ARG 78 HD2 -0.34 -0.17 0.05 -0.04 3.22 2.72 2bydA1 ARG 78 HD3 -0.86 0.07 0.04 -0.04 3.22 2.43 2bydA1 LYS 79 H 0.01 0.61 -0.18 -0.55 8.42 8.30 2bydA1 LYS 79 HA 0.29 -0.02 0.44 -0.75 4.32 4.27 2bydA1 LYS 79 HB2 0.16 0.13 0.17 -0.04 1.87 2.29 2bydA1 LYS 79 HB3 0.19 0.05 0.17 -0.04 1.79 2.16 2bydA1 LYS 79 HG2 0.21 -0.01 -0.32 -0.04 1.46 1.29 2bydA1 LYS 79 HG3 0.03 -0.06 0.02 -0.04 1.46 1.40 2bydA1 LYS 79 HD2 -0.28 0.06 -0.11 -0.04 1.69 1.32 2bydA1 LYS 79 HD3 -0.76 -0.04 -0.09 -0.04 1.68 0.75 2bydA1 LYS 79 HE2 -0.81 -0.12 -0.12 -0.04 2.99 1.91 2bydA1 LYS 79 HE3 -0.64 -0.01 -0.09 -0.04 2.99 2.21 2bydA1 LEU 80 H 0.23 0.61 -0.22 -0.55 8.37 8.44 2bydA1 LEU 80 HA 0.23 -0.03 0.37 -0.75 4.35 4.16 2bydA1 LEU 80 HB2 -0.12 0.01 0.08 -0.04 1.64 1.58 2bydA1 LEU 80 HB3 -0.10 0.19 0.18 -0.04 1.64 1.88 2bydA1 LEU 80 HG 0.08 -0.01 -0.43 -0.04 1.64 1.25 2bydA1 LEU 80 HD13 -0.36 -0.02 -0.07 -0.04 0.93 0.43 2bydA1 LEU 80 HD23 -0.13 -0.00 -0.12 -0.04 0.89 0.60 2bydA1 VAL 81 H -0.07 0.61 -0.16 -0.55 8.24 8.06 2bydA1 VAL 81 HA -0.12 0.02 0.36 -0.75 4.13 3.64 2bydA1 VAL 81 HB -0.16 0.07 0.12 -0.04 2.12 2.11 2bydA1 VAL 81 HG13 -0.13 -0.00 -0.13 -0.04 0.97 0.67 2bydA1 VAL 81 HG23 -0.09 0.02 -0.05 -0.04 0.95 0.79 2bydA1 ALA 82 H -0.02 0.69 -0.06 -0.55 8.40 8.46 2bydA1 ALA 82 HA 0.02 0.20 0.41 -0.75 4.34 4.21 2bydA1 ALA 82 HB3 0.17 -0.01 0.11 -0.04 1.41 1.64 2bydA1 GLU 83 H 0.10 0.63 -0.15 -0.55 8.60 8.64 2bydA1 GLU 83 HA 0.05 0.06 0.33 -0.75 4.29 3.98 2bydA1 GLU 83 HB2 0.19 0.23 0.10 -0.04 2.09 2.58 2bydA1 GLU 83 HB3 0.12 -0.06 0.01 -0.04 1.99 2.02 2bydA1 GLU 83 HG2 0.05 -0.02 -0.03 -0.04 2.34 2.29 2bydA1 GLU 83 HG3 0.09 -0.05 -0.08 -0.04 2.34 2.26 2bydA1 LYS 84 H 0.04 0.43 -0.15 -0.55 8.42 8.18 2bydA1 LYS 84 HA 0.03 0.12 0.84 -0.75 4.32 4.55 2bydA1 LYS 84 HB2 -0.00 0.17 0.06 -0.04 1.87 2.05 2bydA1 LYS 84 HB3 -0.03 -0.10 0.04 -0.04 1.79 1.66 2bydA1 LYS 84 HG2 0.08 0.03 0.01 -0.04 1.46 1.54 2bydA1 LYS 84 HG3 -0.08 -0.04 -0.03 -0.04 1.46 1.27 2bydA1 LYS 84 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.59 2bydA1 LYS 84 HD3 0.08 0.07 -0.30 -0.04 1.68 1.49 2bydA1 LYS 84 HE2 0.33 -0.03 -0.09 -0.04 2.99 3.16 2bydA1 LYS 84 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.90 2bydA1 LEU 85 H -0.05 0.46 0.05 -0.55 8.37 8.28 2bydA1 LEU 85 HA 0.02 0.17 1.02 -0.75 4.35 4.80 2bydA1 LEU 85 HB2 -0.16 0.10 0.10 -0.04 1.64 1.64 2bydA1 LEU 85 HB3 -0.12 0.06 0.17 -0.04 1.64 1.71 2bydA1 LEU 85 HG -0.45 -0.05 -0.09 -0.04 1.64 1.01 2bydA1 LEU 85 HD13 -0.90 -0.01 -0.04 -0.04 0.93 -0.06 2bydA1 LEU 85 HD23 -0.22 0.01 -0.06 -0.04 0.89 0.58 2bydA1 ASN 86 H -0.01 0.18 -0.22 -0.55 8.53 7.94 2bydA1 ASN 86 HA -0.00 0.00 0.33 -0.75 4.76 4.33 2bydA1 ASN 86 HB2 -0.02 0.00 -0.06 -0.04 2.88 2.76 2bydA1 ASN 86 HB3 -0.01 0.00 0.12 -0.04 2.79 2.86 2bydA1 ASN 86 HD21 -0.01 0.01 -0.07 -0.04 7.03 6.92 2bydA1 ASN 86 HD22 -0.00 0.01 -0.00 -0.04 7.74 7.71 2bydA1 ILE 87 H -0.02 0.22 -0.17 -0.55 8.25 7.72 2bydA1 ILE 87 HA 0.00 0.17 0.80 -0.75 4.18 4.41 2bydA1 ILE 87 HB -0.04 -0.10 -0.11 -0.04 1.89 1.60 2bydA1 ILE 87 HG12 -0.02 0.03 -0.00 -0.04 1.49 1.45 2bydA1 ILE 87 HG13 -0.06 0.02 -0.26 -0.04 1.21 0.88 2bydA1 ILE 87 HG23 0.02 0.03 -0.20 -0.04 0.93 0.75 2bydA1 ILE 87 HD13 -0.07 -0.00 -0.07 -0.04 0.88 0.70 2bydA1 PRO 88 HA 0.01 0.07 0.45 -0.51 4.44 4.46 2bydA1 PRO 88 HB2 -0.41 -0.09 -0.01 -0.04 2.28 1.74 2bydA1 PRO 88 HB3 -0.17 0.03 0.09 -0.04 2.02 1.93 2bydA1 PRO 88 HG2 -0.21 0.02 0.06 -0.04 2.03 1.87 2bydA1 PRO 88 HG3 -0.08 0.06 0.06 -0.04 2.03 2.03 2bydA1 PRO 88 HD2 0.07 0.08 0.17 -0.04 3.68 3.96 2bydA1 PRO 88 HD3 0.01 0.29 0.22 -0.04 3.65 4.13 2bydA1 TRP 89 H 0.20 0.18 0.20 -0.55 7.97 8.00 2bydA1 TRP 89 HA -0.04 0.09 0.37 -0.75 4.62 4.29 2bydA1 TRP 89 HB2 -0.06 0.08 0.15 -0.04 3.23 3.36 2bydA1 TRP 89 HB3 -0.06 -0.05 0.17 -0.04 3.23 3.24 2bydA1 TRP 89 HD1 -0.04 0.02 -0.29 -0.04 7.22 6.87 2bydA1 TRP 89 HE1 -0.05 0.44 0.19 -0.04 10.20 10.75 2bydA1 TRP 89 HE3 -0.06 0.01 -0.23 -0.04 7.59 7.27 2bydA1 TRP 89 HZ2 -0.07 0.05 -0.02 -0.04 7.44 7.36 2bydA1 TRP 89 HZ3 -0.08 -0.00 -0.15 -0.04 7.13 6.86 2bydA1 TRP 89 HH2 -0.10 0.02 0.03 -0.04 7.19 7.10 2bydA1 ASN 90 H 0.16 0.04 -0.16 -0.55 8.53 8.02 2bydA1 ASN 90 HA 0.20 0.17 0.38 -0.75 4.76 4.76 2bydA1 ASN 90 HB2 0.12 0.05 0.08 -0.04 2.88 3.08 2bydA1 ASN 90 HB3 0.12 0.01 0.03 -0.04 2.79 2.91 2bydA1 ASN 90 HD21 -0.03 -0.04 -0.06 -0.04 7.03 6.87 2bydA1 ASN 90 HD22 0.05 0.03 -0.03 -0.04 7.74 7.76 2bydA1 HIS 91 H 0.08 0.25 -0.63 -0.55 8.41 7.57 2bydA1 HIS 91 HA -0.00 0.13 0.75 -0.75 4.63 4.75 2bydA1 HIS 91 HB2 0.00 0.11 -0.01 -0.04 3.26 3.32 2bydA1 HIS 91 HB3 -0.01 -0.02 0.05 -0.04 3.20 3.18 2bydA1 HIS 91 HD2 0.02 0.15 -0.49 -0.04 6.97 6.60 2bydA1 HIS 91 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.66 2bydA1 ILE 92 H -0.01 0.31 -0.16 -0.55 8.25 7.84 2bydA1 ILE 92 HA -0.04 0.03 0.49 -0.75 4.18 3.91 2bydA1 ILE 92 HB -0.28 0.11 0.15 -0.04 1.89 1.83 2bydA1 ILE 92 HG12 -0.10 -0.04 -0.12 -0.04 1.49 1.20 2bydA1 ILE 92 HG13 -0.07 0.24 -0.16 -0.04 1.21 1.18 2bydA1 ILE 92 HG23 -0.17 -0.05 -0.17 -0.04 0.93 0.51 2bydA1 ILE 92 HD13 -0.26 -0.03 0.01 -0.04 0.88 0.57 2bydA1 ARG 93 H -0.03 0.22 0.14 -0.55 8.46 8.24 2bydA1 ARG 93 HA -0.03 0.13 0.88 -0.75 4.34 4.57 2bydA1 ARG 93 HB2 -0.01 0.03 0.21 -0.04 1.90 2.09 2bydA1 ARG 93 HB3 -0.01 -0.06 0.06 -0.04 1.80 1.75 2bydA1 ARG 93 HG2 -0.01 -0.06 -0.02 -0.04 1.67 1.54 2bydA1 ARG 93 HG3 -0.01 0.16 -0.40 -0.04 1.67 1.38 2bydA1 ARG 93 HD2 -0.03 -0.05 -0.02 -0.04 3.22 3.08 2bydA1 ARG 93 HD3 -0.03 0.13 0.01 -0.04 3.22 3.29 2bydA1 LEU 94 H -0.03 0.16 0.06 -0.55 8.37 8.01 2bydA1 LEU 94 HA 0.05 0.20 0.93 -0.75 4.35 4.78 2bydA1 LEU 94 HB2 -0.01 -0.08 0.04 -0.04 1.64 1.55 2bydA1 LEU 94 HB3 0.07 0.07 0.07 -0.04 1.64 1.80 2bydA1 LEU 94 HG -0.08 -0.04 -0.18 -0.04 1.64 1.29 2bydA1 LEU 94 HD13 -0.13 -0.01 -0.08 -0.04 0.93 0.67 2bydA1 LEU 94 HD23 0.04 0.01 -0.16 -0.04 0.89 0.75 2bydA1 GLN 95 H 0.07 0.74 0.38 -0.55 8.47 9.12 2bydA1 GLN 95 HA 0.03 0.11 0.75 -0.75 4.36 4.49 2bydA1 GLN 95 HB2 0.03 0.02 -0.16 -0.04 2.15 1.99 2bydA1 GLN 95 HB3 0.02 -0.03 0.05 -0.04 2.02 2.03 2bydA1 GLN 95 HG2 0.02 0.05 -0.18 -0.04 2.40 2.25 2bydA1 GLN 95 HG3 0.02 -0.01 -0.65 -0.04 2.39 1.71 2bydA1 GLN 95 HE21 0.01 -0.06 -0.02 -0.04 6.97 6.86 2bydA1 GLN 95 HE22 0.01 0.03 -0.06 -0.04 7.69 7.63 2bydA1 ARG 96 H 0.03 0.19 0.12 -0.55 8.46 8.24 2bydA1 ARG 96 HA 0.03 0.33 0.76 -0.75 4.34 4.71 2bydA1 ARG 96 HB2 0.03 -0.07 -0.01 -0.04 1.90 1.81 2bydA1 ARG 96 HB3 0.03 0.03 -0.20 -0.04 1.80 1.63 2bydA1 ARG 96 HG2 0.06 0.10 -0.28 -0.04 1.67 1.51 2bydA1 ARG 96 HG3 0.05 -0.12 -0.44 -0.04 1.67 1.12 2bydA1 ARG 96 HD2 0.05 -0.08 -0.08 -0.04 3.22 3.07 2bydA1 ARG 96 HD3 0.05 0.15 -0.01 -0.04 3.22 3.37 2bydA1 THR 97 H 0.00 0.70 0.12 -0.55 8.28 8.55 2bydA1 THR 97 HA 0.00 0.12 0.57 -0.75 4.39 4.32 2bydA1 THR 97 HB -0.00 -0.04 0.18 -0.04 4.32 4.42 2bydA1 THR 97 HG23 -0.03 0.12 0.07 -0.04 1.22 1.34 2bydA1 ALA 98 H 0.01 0.17 0.17 -0.55 8.40 8.21 2bydA1 ALA 98 HA 0.01 0.14 0.47 -0.75 4.34 4.21 2bydA1 ALA 98 HB3 0.01 0.01 0.11 -0.04 1.41 1.51 2bydA1 LYS 99 H 0.01 0.02 -0.26 -0.55 8.42 7.63 2bydA1 LYS 99 HA 0.02 0.15 0.63 -0.75 4.32 4.36 2bydA1 LYS 99 HB2 0.00 -0.04 0.02 -0.04 1.87 1.81 2bydA1 LYS 99 HB3 0.01 0.02 0.10 -0.04 1.79 1.88 2bydA1 GLY 100 H 0.02 0.50 -0.56 -0.55 8.43 7.84 2bydA1 GLY 100 HA2 0.03 0.05 0.19 -0.51 4.01 3.78 2bydA1 GLY 100 HA3 0.04 0.14 0.60 -0.51 4.01 4.28 2bydA1 LYS 101 H 0.01 -0.05 -0.15 -0.55 8.42 7.67 2bydA1 LYS 101 HA 0.02 0.15 0.41 -0.75 4.32 4.16 2bydA1 LYS 101 HB2 -0.02 -0.01 0.08 -0.04 1.87 1.88 2bydA1 LYS 101 HB3 -0.03 -0.13 0.12 -0.04 1.79 1.71 2bydA1 LYS 101 HG2 -0.12 0.18 -0.19 -0.04 1.46 1.30 2bydA1 LYS 101 HG3 -0.05 -0.00 0.12 -0.04 1.46 1.49 2bydA1 PRO 102 HA 0.08 0.28 0.76 -0.51 4.44 5.05 2bydA1 PRO 102 HB2 0.40 -0.01 0.04 -0.04 2.28 2.68 2bydA1 PRO 102 HB3 0.20 0.00 0.08 -0.04 2.02 2.26 2bydA1 PRO 102 HG2 0.17 -0.02 0.09 -0.04 2.03 2.23 2bydA1 PRO 102 HG3 0.12 0.04 0.11 -0.04 2.03 2.25 2bydA1 PRO 102 HD2 0.07 0.06 0.27 -0.04 3.68 4.04 2bydA1 PRO 102 HD3 0.07 0.21 0.34 -0.04 3.65 4.23 2bydA1 VAL 103 H 0.09 0.68 0.41 -0.55 8.24 8.87 2bydA1 VAL 103 HA -0.17 0.17 0.78 -0.75 4.13 4.15 2bydA1 VAL 103 HB -0.01 0.12 0.04 -0.04 2.12 2.22 2bydA1 VAL 103 HG13 -0.12 0.01 -0.18 -0.04 0.97 0.64 2bydA1 VAL 103 HG23 0.01 -0.03 -0.26 -0.04 0.95 0.63 2bydA1 LEU 104 H 0.18 0.20 0.13 -0.55 8.37 8.33 2bydA1 LEU 104 HA 0.14 0.06 0.75 -0.75 4.35 4.55 2bydA1 LEU 104 HB2 0.40 -0.06 0.08 -0.04 1.64 2.02 2bydA1 LEU 104 HB3 0.15 0.15 -0.07 -0.04 1.64 1.82 2bydA1 LEU 104 HG 0.16 -0.09 -0.05 -0.04 1.64 1.62 2bydA1 LEU 104 HD13 -0.11 0.03 -0.08 -0.04 0.93 0.74 2bydA1 LEU 104 HD23 0.01 0.02 0.01 -0.04 0.89 0.89 2bydA1 ALA 105 H 0.04 0.50 0.27 -0.55 8.40 8.67 2bydA1 ALA 105 HA 0.02 -0.09 0.43 -0.75 4.34 3.95 2bydA1 ALA 105 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 2bydA1 LYS 106 H 0.01 0.01 0.16 -0.55 8.42 8.05 2bydA1 LYS 106 HA 0.02 0.19 0.41 -0.75 4.32 4.19 2bydA1 LYS 106 HB2 0.01 -0.10 0.12 -0.04 1.87 1.86 2bydA1 LYS 106 HB3 0.01 -0.00 0.04 -0.04 1.79 1.80 2bydA1 ASP 107 H 0.00 -0.02 -0.08 -0.55 8.40 7.76 2bydA1 ASP 107 HA -0.01 -0.05 0.44 -0.75 4.63 4.26 2bydA1 SER 108 H -0.02 -0.07 0.19 -0.55 8.46 8.02 2bydA1 SER 108 HA -0.01 0.25 -0.35 -0.75 4.49 3.62 2bydA1 SER 108 HB2 -0.02 -0.22 0.29 -0.04 3.95 3.95 2bydA1 SER 108 HB3 -0.02 -0.02 0.15 -0.04 3.93 4.00 2bydA1 SER 109 H -0.03 0.00 0.15 -0.55 8.46 8.03 2bydA1 SER 109 HA -0.03 -0.04 0.28 -0.75 4.49 3.94 2bydA1 ASN 110 H -0.04 0.03 -0.04 -0.55 8.53 7.93 2bydA1 ASN 110 HA -0.05 0.26 0.84 -0.75 4.76 5.06 2bydA1 ASN 110 HB2 -0.06 0.16 -0.42 -0.04 2.88 2.51 2bydA1 ASN 110 HB3 -0.02 -0.03 0.00 -0.04 2.79 2.71 2bydA1 ASN 110 HD21 0.10 0.08 0.03 -0.04 7.03 7.20 2bydA1 ASN 110 HD22 0.03 0.00 -0.04 -0.04 7.74 7.69 2bydA1 PRO 111 HA -0.14 0.08 0.53 -0.51 4.44 4.41 2bydA1 PRO 111 HB2 -0.39 0.01 0.07 -0.04 2.28 1.93 2bydA1 PRO 111 HB3 -0.21 -0.01 0.07 -0.04 2.02 1.83 2bydA1 PRO 111 HG2 -0.83 0.03 -0.01 -0.04 2.03 1.18 2bydA1 PRO 111 HG3 -0.23 0.06 0.04 -0.04 2.03 1.86 2bydA1 PRO 111 HD2 -0.03 0.15 0.23 -0.04 3.68 3.99 2bydA1 PRO 111 HD3 -0.09 0.22 0.09 -0.04 3.65 3.82 2bydA1 TYR 112 H 0.03 0.14 -0.31 -0.55 8.29 7.60 2bydA1 TYR 112 HA 0.02 0.18 0.89 -0.75 4.56 4.90 2bydA1 TYR 112 HB2 0.08 0.01 0.18 -0.04 3.06 3.29 2bydA1 TYR 112 HB3 0.11 0.16 0.11 -0.04 2.98 3.32 2bydA1 TYR 112 HD2 -0.02 0.03 0.02 -0.04 7.15 7.15 2bydA1 TYR 112 HE2 0.02 0.07 0.04 -0.04 6.85 6.94 2bydA1 PRO 113 HA 0.06 0.12 0.52 -0.51 4.44 4.63 2bydA1 PRO 113 HB2 0.03 0.02 0.02 -0.04 2.28 2.31 2bydA1 PRO 113 HB3 0.02 -0.00 0.09 -0.04 2.02 2.09 2bydA1 PRO 113 HG2 0.01 -0.00 0.09 -0.04 2.03 2.09 2bydA1 PRO 113 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 2bydA1 PRO 113 HD2 0.06 0.06 0.24 -0.04 3.68 4.00 2bydA1 PRO 113 HD3 -0.01 0.39 -0.11 -0.04 3.65 3.89 2bydA1 ASN 114 H 0.10 0.09 -0.09 -0.55 8.53 8.09 2bydA1 ASN 114 HA 0.02 0.14 0.52 -0.75 4.76 4.69 2bydA1 PHE 115 H 0.25 0.12 -0.62 -0.55 8.34 7.54 2bydA1 PHE 115 HA -0.05 0.14 0.59 -0.75 4.62 4.55 2bydA1 PHE 115 HB2 0.06 -0.10 0.11 -0.04 3.15 3.18 2bydA1 PHE 115 HB3 0.06 0.10 0.06 -0.04 3.06 3.24 2bydA1 PHE 115 HD2 -0.05 -0.02 -0.17 -0.04 7.28 7.01 2bydA1 PHE 115 HE2 0.09 -0.06 -0.17 -0.04 7.38 7.20 2bydA1 PHE 115 HZ -0.03 -0.06 -0.20 -0.04 7.32 7.00 2bydA1 ASN 116 H -0.61 0.53 0.35 -0.55 8.53 8.26 2bydA1 ASN 116 HA -0.45 0.03 0.49 -0.75 4.76 4.08 2bydA1 ASN 116 HB2 -0.28 -0.02 0.20 -0.04 2.88 2.74 2bydA1 ASN 116 HB3 -0.18 0.15 -0.12 -0.04 2.79 2.59 2bydA1 ASN 116 HD21 -0.16 0.55 -0.10 -0.04 7.03 7.27 2bydA1 ASN 116 HD22 -0.19 0.10 -0.11 -0.04 7.74 7.50 2bydA1 PHE 117 H -0.68 0.29 0.28 -0.55 8.34 7.68 2bydA1 PHE 117 HA -0.26 0.21 0.99 -0.75 4.62 4.80 2bydA1 PHE 117 HB2 -0.16 0.03 0.11 -0.04 3.15 3.08 2bydA1 PHE 117 HB3 -0.36 -0.03 -0.11 -0.04 3.06 2.53 2bydA1 PHE 117 HD2 -0.07 -0.01 -0.26 -0.04 7.28 6.90 2bydA1 PHE 117 HE2 0.07 -0.06 -0.15 -0.04 7.38 7.20 2bydA1 PHE 117 HZ 0.02 -0.08 -0.42 -0.04 7.32 6.80 2bydA1 ASN 118 H 0.10 0.67 0.42 -0.55 8.53 9.17 2bydA1 ASN 118 HA 0.03 0.15 0.71 -0.75 4.76 4.88 2bydA1 ASN 118 HB2 -0.05 0.26 -0.20 -0.04 2.88 2.85 2bydA1 ASN 118 HB3 0.02 -0.15 -0.09 -0.04 2.79 2.53 2bydA1 ASN 118 HD21 -0.01 -0.02 0.21 -0.04 7.03 7.17 2bydA1 ASN 118 HD22 -0.03 0.09 0.34 -0.04 7.74 8.09 2bydA1 ILE 119 H 0.11 0.27 0.29 -0.55 8.25 8.37 2bydA1 ILE 119 HA 0.13 0.23 1.02 -0.75 4.18 4.80 2bydA1 ILE 119 HB 0.14 0.01 0.20 -0.04 1.89 2.20 2bydA1 ILE 119 HG12 0.18 -0.00 0.05 -0.04 1.49 1.68 2bydA1 ILE 119 HG13 0.15 -0.01 -0.15 -0.04 1.21 1.16 2bydA1 ILE 119 HG23 0.16 -0.01 -0.15 -0.04 0.93 0.89 2bydA1 ILE 119 HD13 0.13 0.00 -0.05 -0.04 0.88 0.92 2bydA1 SER 120 H 0.14 0.55 0.40 -0.55 8.46 8.99 2bydA1 SER 120 HA 0.11 0.15 0.68 -0.75 4.49 4.67 2bydA1 SER 120 HB2 0.03 0.34 -0.26 -0.04 3.95 4.02 2bydA1 SER 120 HB3 0.03 -0.10 -0.18 -0.04 3.93 3.64 2bydA1 HIS 121 H -0.13 0.36 0.28 -0.55 8.41 8.37 2bydA1 HIS 121 HA 0.08 0.20 0.77 -0.75 4.63 4.92 2bydA1 HIS 121 HB2 0.07 0.01 0.06 -0.04 3.26 3.36 2bydA1 HIS 121 HB3 0.08 0.04 0.02 -0.04 3.20 3.31 2bydA1 HIS 121 HD2 0.07 -0.00 -0.12 -0.04 6.97 6.87 2bydA1 HIS 121 HE1 0.03 -0.03 -0.03 -0.04 7.75 7.68 2bydA1 GLN 122 H 0.15 0.61 0.23 -0.55 8.47 8.92 2bydA1 GLN 122 HA 0.01 0.06 0.33 -0.75 4.36 4.01 2bydA1 GLN 122 HB2 -0.10 0.30 0.22 -0.04 2.15 2.52 2bydA1 GLN 122 HB3 0.01 -0.08 -0.22 -0.04 2.02 1.69 2bydA1 GLN 122 HG2 -0.03 -0.16 -0.06 -0.04 2.40 2.12 2bydA1 GLN 122 HG3 -0.02 -0.07 0.18 -0.04 2.39 2.43 2bydA1 GLN 122 HE21 -0.15 0.02 0.10 -0.04 6.97 6.89 2bydA1 GLN 122 HE22 -0.12 0.06 0.16 -0.04 7.69 7.75 2bydA1 GLY 123 H 0.06 0.17 0.12 -0.55 8.43 8.23 2bydA1 GLY 123 HA2 0.10 0.08 0.34 -0.51 4.01 4.02 2bydA1 GLY 123 HA3 0.28 -0.00 0.45 -0.51 4.01 4.23 2bydA1 ASP 124 H 0.53 0.13 0.21 -0.55 8.40 8.72 2bydA1 ASP 124 HA -0.03 0.16 0.56 -0.75 4.63 4.56 2bydA1 ASP 124 HB2 -0.30 0.02 0.07 -0.04 2.71 2.47 2bydA1 ASP 124 HB3 -0.40 -0.09 0.10 -0.04 2.70 2.27 2bydA1 TYR 125 H 0.15 0.49 -0.16 -0.55 8.29 8.22 2bydA1 TYR 125 HA -0.02 0.23 1.09 -0.75 4.56 5.11 2bydA1 TYR 125 HB2 -0.13 -0.00 -0.00 -0.04 3.06 2.89 2bydA1 TYR 125 HB3 -0.07 0.10 -0.16 -0.04 2.98 2.81 2bydA1 TYR 125 HD2 -0.62 -0.02 -0.20 -0.04 7.15 6.27 2bydA1 TYR 125 HE2 -0.25 -0.01 -0.15 -0.04 6.85 6.40 2bydA1 ALA 126 H 0.24 0.60 0.47 -0.55 8.40 9.16 2bydA1 ALA 126 HA 0.22 0.25 1.02 -0.75 4.34 5.07 2bydA1 ALA 126 HB3 0.20 0.00 0.12 -0.04 1.41 1.69 2bydA1 VAL 127 H 0.16 0.71 0.38 -0.55 8.24 8.94 2bydA1 VAL 127 HA 0.21 0.25 1.09 -0.75 4.13 4.93 2bydA1 VAL 127 HB 0.09 0.10 -0.04 -0.04 2.12 2.24 2bydA1 VAL 127 HG13 -0.17 -0.04 -0.27 -0.04 0.97 0.44 2bydA1 VAL 127 HG23 0.02 -0.01 -0.21 -0.04 0.95 0.71 2bydA1 LEU 128 H 0.33 0.75 0.36 -0.55 8.37 9.27 2bydA1 LEU 128 HA 0.13 0.28 1.05 -0.75 4.35 5.06 2bydA1 LEU 128 HB2 0.18 -0.04 -0.14 -0.04 1.64 1.60 2bydA1 LEU 128 HB3 0.21 -0.11 0.04 -0.04 1.64 1.74 2bydA1 LEU 128 HG 0.03 0.20 -0.03 -0.04 1.64 1.81 2bydA1 LEU 128 HD13 -0.01 -0.00 -0.25 -0.04 0.93 0.62 2bydA1 LEU 128 HD23 -0.34 -0.02 -0.40 -0.04 0.89 0.08 2bydA1 ALA 129 H 0.06 0.56 0.29 -0.55 8.40 8.76 2bydA1 ALA 129 HA -0.15 0.35 0.89 -0.75 4.34 4.67 2bydA1 ALA 129 HB3 -0.01 -0.01 -0.00 -0.04 1.41 1.35 2bydA1 ALA 130 H -0.25 0.47 0.34 -0.55 8.40 8.41 2bydA1 ALA 130 HA -0.19 0.26 0.88 -0.75 4.34 4.53 2bydA1 ALA 130 HB3 -0.26 -0.00 0.01 -0.04 1.41 1.11 2bydA1 GLU 131 H -0.33 0.76 0.35 -0.55 8.60 8.84 2bydA1 GLU 131 HA -0.17 0.10 0.77 -0.75 4.29 4.24 2bydA1 GLU 131 HB2 -0.17 0.28 0.03 -0.04 2.09 2.19 2bydA1 GLU 131 HB3 -0.14 -0.29 0.04 -0.04 1.99 1.56 2bydA1 GLU 131 HG2 -0.14 -0.03 -0.46 -0.04 2.34 1.67 2bydA1 GLU 131 HG3 -0.12 0.02 -0.18 -0.04 2.34 2.02 2bydA1 PRO 132 HA -0.09 0.10 0.60 -0.51 4.44 4.54 2bydA1 PRO 132 HB2 -0.02 0.01 -0.10 -0.04 2.28 2.12 2bydA1 PRO 132 HB3 -0.48 0.03 0.02 -0.04 2.02 1.55 2bydA1 PRO 132 HG2 -0.06 -0.07 0.03 -0.04 2.03 1.88 2bydA1 PRO 132 HG3 -0.10 0.32 -0.11 -0.04 2.03 2.09 2bydA1 PRO 132 HD2 -0.12 0.01 0.09 -0.04 3.68 3.62 2bydA1 PRO 132 HD3 -0.15 0.26 -0.33 -0.04 3.65 3.39 2bydA1 GLU 133 H -0.07 -0.09 -0.10 -0.55 8.60 7.80 2bydA1 GLU 133 HA -0.01 0.24 0.77 -0.75 4.29 4.53 2bydA1 GLU 133 HB2 -0.03 0.01 -0.01 -0.04 2.09 2.02 2bydA1 GLU 133 HB3 0.02 0.02 -0.12 -0.04 1.99 1.87 2bydA1 LEU 134 H -0.10 -0.13 0.07 -0.55 8.37 7.66 2bydA1 LEU 134 HA -0.15 0.23 0.60 -0.75 4.35 4.28 2bydA1 LEU 134 HB2 -0.13 -0.07 -0.00 -0.04 1.64 1.40 2bydA1 LEU 134 HB3 -0.18 0.11 -0.03 -0.04 1.64 1.51 2bydA1 LEU 134 HG -0.10 -0.12 0.06 -0.04 1.64 1.45 2bydA1 LEU 134 HD13 -0.11 -0.01 -0.07 -0.04 0.93 0.70 2bydA1 LEU 134 HD23 -0.12 -0.01 -0.11 -0.04 0.89 0.62 2bydA1 GLN 135 H -0.22 0.38 0.32 -0.55 8.47 8.41 2bydA1 GLN 135 HA -0.12 0.12 0.56 -0.75 4.36 4.16 2bydA1 GLN 135 HB2 -0.18 0.06 0.16 -0.04 2.15 2.15 2bydA1 GLN 135 HB3 -0.32 -0.20 0.15 -0.04 2.02 1.60 2bydA1 GLN 135 HG2 0.02 0.07 -0.11 -0.04 2.40 2.34 2bydA1 GLN 135 HG3 -0.07 0.05 0.06 -0.04 2.39 2.39 2bydA1 GLN 135 HE21 0.07 -0.12 -0.03 -0.04 6.97 6.85 2bydA1 GLN 135 HE22 0.03 0.36 0.05 -0.04 7.69 8.09 2bydA1 VAL 136 H -0.09 0.25 0.16 -0.55 8.24 8.01 2bydA1 VAL 136 HA 0.03 0.38 1.14 -0.75 4.13 4.92 2bydA1 VAL 136 HB -0.10 0.04 -0.36 -0.04 2.12 1.66 2bydA1 VAL 136 HG13 -0.12 -0.02 -0.29 -0.04 0.97 0.50 2bydA1 VAL 136 HG23 -0.03 -0.02 -0.17 -0.04 0.95 0.69 2bydA1 GLY 137 H 0.10 0.62 0.36 -0.55 8.43 8.96 2bydA1 GLY 137 HA2 0.01 0.18 0.67 -0.51 4.01 4.36 2bydA1 GLY 137 HA3 0.05 0.16 0.38 -0.51 4.01 4.09 2bydA1 ILE 138 H 0.03 0.28 0.14 -0.55 8.25 8.15 2bydA1 ILE 138 HA 0.06 0.30 1.00 -0.75 4.18 4.79 2bydA1 ILE 138 HB 0.07 0.02 -0.22 -0.04 1.89 1.72 2bydA1 ILE 138 HG12 0.04 -0.11 -0.34 -0.04 1.49 1.04 2bydA1 ILE 138 HG13 0.08 0.16 -0.03 -0.04 1.21 1.37 2bydA1 ILE 138 HG23 0.07 -0.01 -0.42 -0.04 0.93 0.53 2bydA1 ILE 138 HD13 0.22 -0.02 -0.33 -0.04 0.88 0.71 2bydA1 ASP 139 H 0.00 0.65 0.30 -0.55 8.40 8.80 2bydA1 ASP 139 HA -0.03 0.08 0.39 -0.75 4.63 4.32 2bydA1 ASP 139 HB2 -0.03 0.07 -0.26 -0.04 2.71 2.46 2bydA1 ASP 139 HB3 -0.03 0.05 0.02 -0.04 2.70 2.71 2bydA1 ILE 140 H -0.06 0.20 0.10 -0.55 8.25 7.95 2bydA1 ILE 140 HA -0.09 0.37 1.10 -0.75 4.18 4.80 2bydA1 ILE 140 HB -0.10 0.00 -0.17 -0.04 1.89 1.58 2bydA1 ILE 140 HG12 0.07 -0.07 -0.35 -0.04 1.49 1.10 2bydA1 ILE 140 HG13 -0.04 0.14 -0.17 -0.04 1.21 1.10 2bydA1 ILE 140 HG23 0.01 -0.00 -0.28 -0.04 0.93 0.62 2bydA1 ILE 140 HD13 0.00 -0.02 -0.20 -0.04 0.88 0.63 2bydA1 MET 141 H 0.05 0.66 0.31 -0.55 8.47 8.93 2bydA1 MET 141 HA -0.06 0.07 0.49 -0.75 4.52 4.27 2bydA1 MET 141 HB2 0.11 0.02 -0.02 -0.04 2.15 2.22 2bydA1 MET 141 HB3 -0.02 0.03 -0.03 -0.04 2.03 1.97 2bydA1 MET 141 HG2 -0.17 0.22 0.06 -0.04 2.63 2.70 2bydA1 MET 141 HG3 -0.09 -0.06 -0.41 -0.04 2.56 1.97 2bydA1 MET 141 HE3 -1.16 0.01 -0.18 -0.04 2.10 0.73 2bydA1 LYS 142 H -0.15 0.14 0.07 -0.55 8.42 7.93 2bydA1 LYS 142 HA -0.31 0.38 0.99 -0.75 4.32 4.62 2bydA1 LYS 142 HB2 -0.21 -0.11 -0.07 -0.04 1.87 1.43 2bydA1 LYS 142 HB3 -0.18 -0.02 0.07 -0.04 1.79 1.61 2bydA1 LYS 142 HG2 -0.22 0.24 -0.26 -0.04 1.46 1.18 2bydA1 LYS 142 HG3 -0.66 -0.09 -0.07 -0.04 1.46 0.59 2bydA1 LYS 142 HD2 -0.04 -0.16 0.01 -0.04 1.69 1.45 2bydA1 LYS 142 HD3 -0.08 0.04 -0.12 -0.04 1.68 1.47 2bydA1 LYS 142 HE2 -0.05 0.10 -0.05 -0.04 2.99 2.96 2bydA1 LYS 142 HE3 0.01 -0.08 -0.03 -0.04 2.99 2.84 2bydA1 THR 143 H -0.20 0.47 0.24 -0.55 8.28 8.23 2bydA1 THR 143 HA -0.84 0.07 0.68 -0.75 4.39 3.55 2bydA1 THR 143 HB -0.02 -0.02 0.17 -0.04 4.32 4.41 2bydA1 THR 143 HG23 -0.69 -0.01 -0.22 -0.04 1.22 0.26 2bydA1 SER 144 H -0.32 0.32 0.18 -0.55 8.46 8.09 2bydA1 SER 144 HA 0.26 0.05 0.54 -0.75 4.49 4.59 2bydA1 SER 144 HB2 0.07 0.01 0.04 -0.04 3.95 4.03 2bydA1 SER 144 HB3 -0.03 -0.00 -0.28 -0.04 3.93 3.58 2bydA1 PHE 145 H 0.42 0.09 0.08 -0.55 8.34 8.38 2bydA1 PHE 145 HA 0.04 0.02 0.44 -0.75 4.62 4.37 2bydA1 PHE 145 HB2 0.28 -0.08 0.10 -0.04 3.15 3.41 2bydA1 PHE 145 HB3 0.08 0.05 0.03 -0.04 3.06 3.18 2bydA1 PHE 145 HD2 0.13 0.06 -0.08 -0.04 7.28 7.34 2bydA1 PHE 145 HE2 0.02 -0.03 -0.03 -0.04 7.38 7.30 2bydA1 PHE 145 HZ -0.00 -0.10 0.02 -0.04 7.32 7.19 2bydA1 PRO 146 HA -0.38 -0.02 0.37 -0.51 4.44 3.90 2bydA1 PRO 146 HB2 -0.48 0.19 -0.16 -0.04 2.28 1.79 2bydA1 PRO 146 HB3 -0.41 0.05 0.06 -0.04 2.02 1.68 2bydA1 PRO 146 HG2 -0.71 -0.06 -0.25 -0.04 2.03 0.98 2bydA1 PRO 146 HG3 -0.88 0.02 0.06 -0.04 2.03 1.20 2bydA1 PRO 146 HD2 -1.87 -0.00 0.14 -0.04 3.68 1.91 2bydA1 PRO 146 HD3 -0.63 0.14 0.22 -0.04 3.65 3.35 2bydA1 GLY 147 H -0.09 0.06 0.14 -0.55 8.43 8.00 2bydA1 GLY 147 HA2 0.04 0.09 0.37 -0.51 4.01 4.00 2bydA1 GLY 147 HA3 0.01 0.10 0.12 -0.51 4.01 3.73 2bydA1 ARG 148 H -0.04 0.16 -0.02 -0.55 8.46 8.01 2bydA1 ARG 148 HA 0.03 0.09 0.70 -0.75 4.34 4.40 2bydA1 ARG 148 HB2 0.03 0.12 -0.07 -0.04 1.90 1.94 2bydA1 ARG 148 HB3 0.03 -0.03 0.00 -0.04 1.80 1.76 2bydA1 GLY 149 H 0.03 0.08 0.09 -0.55 8.43 8.08 2bydA1 GLY 149 HA2 0.01 -0.01 0.33 -0.51 4.01 3.83 2bydA1 GLY 149 HA3 -0.01 0.06 0.34 -0.51 4.01 3.89 2bydA1 SER 150 H -0.03 0.02 0.15 -0.55 8.46 8.06 2bydA1 SER 150 HA -0.03 0.24 0.64 -0.75 4.49 4.58 2bydA1 SER 150 HB2 -0.01 -0.00 0.19 -0.04 3.95 4.08 2bydA1 SER 150 HB3 0.01 0.08 0.10 -0.04 3.93 4.07 2bydA1 ILE 151 H -0.14 0.16 0.19 -0.55 8.25 7.91 2bydA1 ILE 151 HA -0.41 0.16 0.58 -0.75 4.18 3.76 2bydA1 ILE 151 HB -0.18 -0.01 0.18 -0.04 1.89 1.83 2bydA1 ILE 151 HG12 -0.41 0.06 0.07 -0.04 1.49 1.17 2bydA1 ILE 151 HG13 -0.49 0.01 0.05 -0.04 1.21 0.73 2bydA1 ILE 151 HG23 -0.74 0.03 -0.09 -0.04 0.93 0.09 2bydA1 ILE 151 HD13 0.12 0.03 -0.05 -0.04 0.88 0.93 2bydA1 PRO 152 HA -0.19 0.13 0.51 -0.51 4.44 4.38 2bydA1 PRO 152 HB2 -0.08 0.01 0.01 -0.04 2.28 2.19 2bydA1 PRO 152 HB3 -0.06 0.11 0.07 -0.04 2.02 2.10 2bydA1 PRO 152 HG2 -0.04 0.08 0.08 -0.04 2.03 2.11 2bydA1 PRO 152 HG3 -0.06 0.11 0.08 -0.04 2.03 2.11 2bydA1 PRO 152 HD2 -0.09 0.00 0.15 -0.04 3.68 3.71 2bydA1 PRO 152 HD3 -0.12 0.09 0.22 -0.04 3.65 3.80 2bydA1 GLU 153 H -0.09 0.03 -0.39 -0.55 8.60 7.60 2bydA1 GLU 153 HA -0.03 0.09 0.46 -0.75 4.29 4.07 2bydA1 GLU 153 HB2 -0.04 -0.07 0.11 -0.04 2.09 2.05 2bydA1 GLU 153 HB3 -0.00 0.08 -0.01 -0.04 1.99 2.02 2bydA1 GLU 153 HG2 -0.04 0.08 0.04 -0.04 2.34 2.38 2bydA1 GLU 153 HG3 -0.05 -0.02 0.02 -0.04 2.34 2.24 2bydA1 PHE 154 H -0.04 0.36 -0.23 -0.55 8.34 7.88 2bydA1 PHE 154 HA -0.10 0.04 0.58 -0.75 4.62 4.39 2bydA1 PHE 154 HB2 -0.25 0.10 0.16 -0.04 3.15 3.12 2bydA1 PHE 154 HB3 -0.43 0.09 0.26 -0.04 3.06 2.93 2bydA1 PHE 154 HD2 -0.28 -0.01 0.02 -0.04 7.28 6.97 2bydA1 PHE 154 HE2 -0.30 -0.00 -0.02 -0.04 7.38 7.02 2bydA1 PHE 154 HZ 0.24 0.01 -0.03 -0.04 7.32 7.50 2bydA1 PHE 155 H -0.21 0.57 -0.02 -0.55 8.34 8.13 2bydA1 PHE 155 HA -0.29 0.04 0.37 -0.75 4.62 3.98 2bydA1 PHE 155 HB2 -0.25 0.08 0.11 -0.04 3.15 3.05 2bydA1 PHE 155 HB3 -0.74 -0.01 -0.02 -0.04 3.06 2.25 2bydA1 PHE 155 HD2 -0.30 -0.01 -0.10 -0.04 7.28 6.83 2bydA1 PHE 155 HE2 -0.19 -0.00 -0.10 -0.04 7.38 7.04 2bydA1 PHE 155 HZ 0.02 -0.06 -0.43 -0.04 7.32 6.81 2bydA1 HIS 156 H 0.01 0.30 -0.44 -0.55 8.41 7.73 2bydA1 HIS 156 HA -0.21 0.05 0.47 -0.75 4.63 4.18 2bydA1 HIS 156 HB2 -0.12 0.03 0.10 -0.04 3.26 3.23 2bydA1 HIS 156 HB3 -0.09 0.08 0.16 -0.04 3.20 3.31 2bydA1 HIS 156 HD2 -0.05 0.01 -0.10 -0.04 6.97 6.78 2bydA1 HIS 156 HE1 -0.08 -0.01 -0.01 -0.04 7.75 7.61 2bydA1 ILE 157 H -0.02 0.52 0.01 -0.55 8.25 8.20 2bydA1 ILE 157 HA -0.09 0.00 0.50 -0.75 4.18 3.84 2bydA1 ILE 157 HB -0.07 0.11 0.23 -0.04 1.89 2.12 2bydA1 ILE 157 HG12 0.05 -0.03 0.05 -0.04 1.49 1.51 2bydA1 ILE 157 HG13 0.01 -0.03 0.08 -0.04 1.21 1.24 2bydA1 ILE 157 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.71 2bydA1 ILE 157 HD13 0.06 0.04 0.05 -0.04 0.88 0.99 2bydA1 MET 158 H -0.20 0.39 -0.48 -0.55 8.47 7.64 2bydA1 MET 158 HA -0.12 0.08 0.52 -0.75 4.52 4.25 2bydA1 MET 158 HB2 -0.15 0.06 0.03 -0.04 2.15 2.05 2bydA1 MET 158 HB3 0.06 -0.08 0.08 -0.04 2.03 2.05 2bydA1 MET 158 HG2 -0.86 0.15 -0.01 -0.04 2.63 1.87 2bydA1 MET 158 HG3 -1.06 -0.06 -0.05 -0.04 2.56 1.35 2bydA1 MET 158 HE3 -0.97 -0.01 -0.01 -0.04 2.10 1.07 2bydA1 LYS 159 H -0.10 0.41 -0.48 -0.55 8.42 7.69 2bydA1 LYS 159 HA 0.31 0.01 0.26 -0.75 4.32 4.14 2bydA1 LYS 159 HB2 -0.33 0.07 0.26 -0.04 1.87 1.82 2bydA1 LYS 159 HB3 -0.23 -0.00 0.13 -0.04 1.79 1.65 2bydA1 LYS 159 HG2 -0.09 -0.02 -0.15 -0.04 1.46 1.17 2bydA1 LYS 159 HG3 -0.44 -0.04 0.03 -0.04 1.46 0.97 2bydA1 LYS 159 HD2 -0.21 -0.03 0.01 -0.04 1.69 1.42 2bydA1 LYS 159 HD3 -0.26 0.02 0.01 -0.04 1.68 1.41 2bydA1 LYS 159 HE2 -0.10 -0.00 -0.04 -0.04 2.99 2.81 2bydA1 LYS 159 HE3 -0.14 -0.03 -0.02 -0.04 2.99 2.75 2bydA1 ARG 160 H -0.02 0.18 -0.26 -0.55 8.46 7.81 2bydA1 ARG 160 HA 0.02 0.08 0.27 -0.75 4.34 3.96 2bydA1 ARG 160 HB2 -0.05 0.04 0.06 -0.04 1.90 1.91 2bydA1 ARG 160 HB3 -0.05 -0.04 0.10 -0.04 1.80 1.77 2bydA1 ARG 160 HG2 -0.05 -0.01 0.01 -0.04 1.67 1.59 2bydA1 ARG 160 HG3 -0.08 -0.01 0.01 -0.04 1.67 1.56 2bydA1 ARG 160 HD2 -0.05 -0.02 0.02 -0.04 3.22 3.13 2bydA1 ARG 160 HD3 -0.06 -0.02 0.01 -0.04 3.22 3.11 2bydA1 LYS 161 H 0.02 0.49 -0.37 -0.55 8.42 8.00 2bydA1 LYS 161 HA -0.27 -0.04 0.43 -0.75 4.32 3.69 2bydA1 LYS 161 HB2 -0.38 0.19 0.07 -0.04 1.87 1.70 2bydA1 LYS 161 HB3 -0.78 -0.05 0.08 -0.04 1.79 1.00 2bydA1 LYS 161 HG2 -0.19 -0.06 -0.00 -0.04 1.46 1.17 2bydA1 LYS 161 HG3 -0.14 -0.07 -0.07 -0.04 1.46 1.13 2bydA1 LYS 161 HD2 -0.27 0.03 0.03 -0.04 1.69 1.44 2bydA1 LYS 161 HD3 -0.37 -0.02 0.02 -0.04 1.68 1.26 2bydA1 LYS 161 HE2 -0.06 -0.00 0.00 -0.04 2.99 2.88 2bydA1 LYS 161 HE3 -0.05 -0.01 0.00 -0.04 2.99 2.90 2bydA1 PHE 162 H 0.14 0.44 -0.12 -0.55 8.34 8.25 2bydA1 PHE 162 HA -0.24 0.19 0.85 -0.75 4.62 4.67 2bydA1 PHE 162 HB2 -1.45 0.04 -0.01 -0.04 3.15 1.70 2bydA1 PHE 162 HB3 -0.84 -0.14 0.04 -0.04 3.06 2.08 2bydA1 PHE 162 HD2 -0.37 0.03 -0.08 -0.04 7.28 6.81 2bydA1 PHE 162 HE2 -0.53 0.00 -0.27 -0.04 7.38 6.54 2bydA1 PHE 162 HZ -0.81 -0.07 -0.09 -0.04 7.32 6.31 2bydA1 THR 163 H -0.04 0.06 0.18 -0.55 8.28 7.93 2bydA1 THR 163 HA 0.05 0.24 0.43 -0.75 4.39 4.36 2bydA1 THR 163 HB -0.01 -0.06 0.18 -0.04 4.32 4.39 2bydA1 THR 163 HG23 -0.05 0.08 0.06 -0.04 1.22 1.26 2bydA1 ASN 164 H 0.05 0.19 0.17 -0.55 8.53 8.39 2bydA1 ASN 164 HA 0.17 0.16 0.47 -0.75 4.76 4.80 2bydA1 ASN 164 HB2 0.04 0.07 0.14 -0.04 2.88 3.09 2bydA1 ASN 164 HB3 0.02 -0.04 0.13 -0.04 2.79 2.86 2bydA1 ASN 164 HD21 0.00 0.03 -0.08 -0.04 7.03 6.94 2bydA1 ASN 164 HD22 -0.00 -0.01 -0.08 -0.04 7.74 7.60 2bydA1 LYS 165 H -0.01 0.11 -0.05 -0.55 8.42 7.92 2bydA1 LYS 165 HA -0.01 0.10 0.39 -0.75 4.32 4.04 2bydA1 LYS 165 HB2 -0.07 -0.02 0.05 -0.04 1.87 1.79 2bydA1 LYS 165 HB3 -0.06 0.07 -0.03 -0.04 1.79 1.72 2bydA1 LYS 165 HG2 -0.04 0.03 0.00 -0.04 1.46 1.40 2bydA1 LYS 165 HG3 -0.06 -0.03 0.03 -0.04 1.46 1.36 2bydA1 LYS 165 HD2 -0.14 0.01 -0.04 -0.04 1.69 1.49 2bydA1 LYS 165 HD3 -0.09 0.02 -0.03 -0.04 1.68 1.55 2bydA1 GLU 166 H -0.04 0.02 -0.29 -0.55 8.60 7.75 2bydA1 GLU 166 HA -0.09 0.10 0.45 -0.75 4.29 4.00 2bydA1 GLU 166 HB2 -0.15 0.00 0.14 -0.04 2.09 2.04 2bydA1 GLU 166 HB3 -0.24 0.06 0.04 -0.04 1.99 1.81 2bydA1 GLU 166 HG2 -0.02 0.18 0.14 -0.04 2.34 2.60 2bydA1 GLU 166 HG3 -0.04 -0.09 0.11 -0.04 2.34 2.29 2bydA1 TRP 167 H 0.04 0.57 -0.20 -0.55 7.97 7.83 2bydA1 TRP 167 HA -0.17 -0.00 0.35 -0.75 4.62 4.05 2bydA1 TRP 167 HB2 -0.05 0.13 0.13 -0.04 3.23 3.39 2bydA1 TRP 167 HB3 -0.09 -0.05 -0.07 -0.04 3.23 2.99 2bydA1 TRP 167 HD1 -0.01 0.08 -0.23 -0.04 7.22 7.02 2bydA1 TRP 167 HE1 0.04 0.40 0.15 -0.04 10.20 10.75 2bydA1 TRP 167 HE3 -0.38 -0.08 0.02 -0.04 7.59 7.11 2bydA1 TRP 167 HZ2 0.01 0.08 -0.37 -0.04 7.44 7.12 2bydA1 TRP 167 HZ3 -1.84 -0.05 -0.06 -0.04 7.13 5.14 2bydA1 TRP 167 HH2 -0.51 -0.06 -0.04 -0.04 7.19 6.55 2bydA1 GLU 168 H 0.11 0.53 -0.13 -0.55 8.60 8.56 2bydA1 GLU 168 HA 0.05 0.03 0.41 -0.75 4.29 4.02 2bydA1 GLU 168 HB2 0.00 0.06 0.14 -0.04 2.09 2.25 2bydA1 GLU 168 HB3 -0.01 -0.02 -0.04 -0.04 1.99 1.87 2bydA1 GLU 168 HG2 0.02 -0.02 0.01 -0.04 2.34 2.30 2bydA1 GLU 168 HG3 0.04 0.13 0.02 -0.04 2.34 2.49 2bydA1 THR 169 H -0.03 0.49 -0.19 -0.55 8.28 8.00 2bydA1 THR 169 HA -0.12 0.02 0.49 -0.75 4.39 4.03 2bydA1 THR 169 HB -0.07 0.13 0.19 -0.04 4.32 4.54 2bydA1 THR 169 HG23 -0.03 -0.02 -0.08 -0.04 1.22 1.04 2bydA1 ILE 170 H -0.07 0.62 -0.03 -0.55 8.25 8.22 2bydA1 ILE 170 HA 0.07 -0.02 0.42 -0.75 4.18 3.89 2bydA1 ILE 170 HB -0.09 0.05 0.17 -0.04 1.89 1.98 2bydA1 ILE 170 HG12 -0.28 -0.07 -0.26 -0.04 1.49 0.84 2bydA1 ILE 170 HG13 -0.29 0.05 -0.04 -0.04 1.21 0.89 2bydA1 ILE 170 HG23 -0.20 0.01 -0.13 -0.04 0.93 0.56 2bydA1 ILE 170 HD13 -1.06 -0.02 -0.12 -0.04 0.88 -0.37 2bydA1 ARG 171 H 0.09 0.80 -0.10 -0.55 8.46 8.70 2bydA1 ARG 171 HA 0.16 0.00 0.40 -0.75 4.34 4.15 2bydA1 ARG 171 HB2 0.07 0.09 0.07 -0.04 1.90 2.09 2bydA1 ARG 171 HB3 0.07 -0.05 0.10 -0.04 1.80 1.88 2bydA1 ARG 171 HG2 0.18 -0.08 -0.06 -0.04 1.67 1.67 2bydA1 ARG 171 HG3 0.15 0.08 0.01 -0.04 1.67 1.87 2bydA1 ARG 171 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 2bydA1 ARG 171 HD3 0.08 -0.03 -0.01 -0.04 3.22 3.23 2bydA1 SER 172 H -0.11 0.32 -0.60 -0.55 8.46 7.52 2bydA1 SER 172 HA -0.10 0.00 0.34 -0.75 4.49 3.97 2bydA1 SER 172 HB2 -0.27 -0.13 0.08 -0.04 3.95 3.59 2bydA1 SER 172 HB3 -0.20 0.13 0.15 -0.04 3.93 3.96 2bydA1 PHE 173 H 0.02 0.21 -0.39 -0.55 8.34 7.63 2bydA1 PHE 173 HA 0.04 0.06 0.62 -0.75 4.62 4.58 2bydA1 PHE 173 HB2 0.06 0.05 -0.06 -0.04 3.15 3.16 2bydA1 PHE 173 HB3 0.06 -0.20 0.05 -0.04 3.06 2.93 2bydA1 PHE 173 HD2 0.03 0.10 0.01 -0.04 7.28 7.38 2bydA1 PHE 173 HE2 -0.02 -0.02 -0.03 -0.04 7.38 7.28 2bydA1 PHE 173 HZ -0.03 0.01 -0.01 -0.04 7.32 7.25 2bydA1 LYS 174 H 0.22 0.02 0.16 -0.55 8.42 8.27 2bydA1 LYS 174 HA 0.10 0.22 0.29 -0.75 4.32 4.18 2bydA1 LYS 174 HB2 0.08 -0.02 0.00 -0.04 1.87 1.89 2bydA1 LYS 174 HB3 0.07 0.07 0.07 -0.04 1.79 1.96 2bydA1 LYS 174 HG2 0.13 -0.13 0.19 -0.04 1.46 1.61 2bydA1 LYS 174 HG3 0.08 0.00 0.06 -0.04 1.46 1.56 2bydA1 LYS 174 HD2 0.08 -0.00 0.05 -0.04 1.69 1.77 2bydA1 LYS 174 HD3 0.06 0.06 0.04 -0.04 1.68 1.80 2bydA1 LYS 174 HE2 0.07 0.06 0.06 -0.04 2.99 3.14 2bydA1 LYS 174 HE3 0.10 0.06 0.14 -0.04 2.99 3.24 2bydA1 ASP 175 H 0.16 0.01 0.08 -0.55 8.40 8.10 2bydA1 ASP 175 HA 0.12 0.23 0.83 -0.75 4.63 5.06 2bydA1 ASP 175 HB2 0.15 -0.04 0.12 -0.04 2.71 2.90 2bydA1 ASP 175 HB3 0.11 0.10 0.10 -0.04 2.70 2.97 2bydA1 GLU 176 H 0.15 0.21 0.19 -0.55 8.60 8.60 2bydA1 GLU 176 HA 0.18 0.19 0.36 -0.75 4.29 4.27 2bydA1 GLU 176 HB2 0.15 -0.01 0.11 -0.04 2.09 2.30 2bydA1 GLU 176 HB3 0.06 -0.02 0.08 -0.04 1.99 2.07 2bydA1 GLU 176 HG2 0.11 0.10 0.02 -0.04 2.34 2.53 2bydA1 GLU 176 HG3 0.10 0.05 0.10 -0.04 2.34 2.55 2bydA1 TRP 177 H 0.33 0.07 -0.20 -0.55 7.97 7.62 2bydA1 TRP 177 HA 0.10 0.13 0.56 -0.75 4.62 4.66 2bydA1 TRP 177 HB2 0.06 0.02 0.07 -0.04 3.23 3.35 2bydA1 TRP 177 HB3 0.04 -0.01 0.04 -0.04 3.23 3.27 2bydA1 TRP 177 HD1 0.03 0.01 -0.20 -0.04 7.22 7.01 2bydA1 TRP 177 HE1 0.06 0.07 -0.05 -0.04 10.20 10.24 2bydA1 TRP 177 HE3 0.14 -0.03 -0.04 -0.04 7.59 7.62 2bydA1 TRP 177 HZ2 0.03 0.10 -0.09 -0.04 7.44 7.43 2bydA1 TRP 177 HZ3 0.20 -0.02 -0.07 -0.04 7.13 7.19 2bydA1 TRP 177 HH2 0.02 -0.00 -0.11 -0.04 7.19 7.07 2bydA1 THR 178 H 0.20 0.12 -0.19 -0.55 8.28 7.86 2bydA1 THR 178 HA -0.05 0.08 0.33 -0.75 4.39 3.99 2bydA1 THR 178 HB -0.01 0.09 0.08 -0.04 4.32 4.44 2bydA1 THR 178 HG23 -0.72 0.02 -0.02 -0.04 1.22 0.46 2bydA1 GLN 179 H 0.13 0.31 -0.23 -0.55 8.47 8.14 2bydA1 GLN 179 HA 0.21 0.22 0.50 -0.75 4.36 4.53 2bydA1 GLN 179 HB2 0.28 -0.02 0.09 -0.04 2.15 2.46 2bydA1 GLN 179 HB3 0.44 -0.04 -0.12 -0.04 2.02 2.27 2bydA1 GLN 179 HG2 0.30 0.32 0.07 -0.04 2.40 3.05 2bydA1 GLN 179 HG3 0.28 0.02 -0.13 -0.04 2.39 2.52 2bydA1 GLN 179 HE21 0.15 -0.11 -0.05 -0.04 6.97 6.91 2bydA1 GLN 179 HE22 0.18 0.65 -0.10 -0.04 7.69 8.38 2bydA1 LEU 180 H 0.07 0.52 -0.18 -0.55 8.37 8.23 2bydA1 LEU 180 HA 0.31 0.00 0.42 -0.75 4.35 4.32 2bydA1 LEU 180 HB2 -0.10 0.05 0.16 -0.04 1.64 1.71 2bydA1 LEU 180 HB3 -0.46 0.07 0.18 -0.04 1.64 1.39 2bydA1 LEU 180 HG 0.01 -0.04 -0.11 -0.04 1.64 1.45 2bydA1 LEU 180 HD13 -0.04 -0.00 0.05 -0.04 0.93 0.90 2bydA1 LEU 180 HD23 -0.47 0.05 -0.12 -0.04 0.89 0.31 2bydA1 ASP 181 H -0.25 0.61 -0.18 -0.55 8.40 8.03 2bydA1 ASP 181 HA -0.06 -0.02 0.46 -0.75 4.63 4.25 2bydA1 ASP 181 HB2 -0.24 0.09 0.14 -0.04 2.71 2.66 2bydA1 ASP 181 HB3 -0.15 0.09 0.06 -0.04 2.70 2.66 2bydA1 MET 182 H -0.11 0.65 -0.05 -0.55 8.47 8.42 2bydA1 MET 182 HA -0.18 -0.01 0.45 -0.75 4.52 4.02 2bydA1 MET 182 HB2 -0.12 0.10 0.17 -0.04 2.15 2.26 2bydA1 MET 182 HB3 0.02 0.09 0.14 -0.04 2.03 2.24 2bydA1 MET 182 HG2 0.26 0.10 -0.08 -0.04 2.63 2.87 2bydA1 MET 182 HG3 -0.07 -0.10 -0.06 -0.04 2.56 2.29 2bydA1 MET 182 HE3 0.16 -0.02 -0.06 -0.04 2.10 2.15 2bydA1 PHE 183 H 0.05 0.60 -0.19 -0.55 8.34 8.24 2bydA1 PHE 183 HA -0.61 0.01 0.51 -0.75 4.62 3.78 2bydA1 PHE 183 HB2 -0.48 0.00 0.05 -0.04 3.15 2.68 2bydA1 PHE 183 HB3 -0.09 0.12 0.18 -0.04 3.06 3.23 2bydA1 PHE 183 HD2 -0.99 0.02 -0.11 -0.04 7.28 6.16 2bydA1 PHE 183 HE2 -0.33 0.03 -0.10 -0.04 7.38 6.94 2bydA1 PHE 183 HZ -0.81 0.01 -0.07 -0.04 7.32 6.42 2bydA1 TYR 184 H 0.21 0.63 -0.04 -0.55 8.29 8.54 2bydA1 TYR 184 HA 0.10 0.01 0.47 -0.75 4.56 4.37 2bydA1 TYR 184 HB2 0.00 0.15 0.10 -0.04 3.06 3.27 2bydA1 TYR 184 HB3 0.04 -0.06 -0.17 -0.04 2.98 2.75 2bydA1 TYR 184 HD2 0.14 0.06 -0.03 -0.04 7.15 7.28 2bydA1 TYR 184 HE2 0.19 0.01 0.03 -0.04 6.85 7.03 2bydA1 ARG 185 H -0.18 0.47 -0.35 -0.55 8.46 7.84 2bydA1 ARG 185 HA -0.83 0.00 0.40 -0.75 4.34 3.16 2bydA1 ARG 185 HB2 -0.69 0.04 0.03 -0.04 1.90 1.24 2bydA1 ARG 185 HB3 -0.39 0.17 0.13 -0.04 1.80 1.67 2bydA1 ARG 185 HG2 -0.46 -0.02 -0.29 -0.04 1.67 0.86 2bydA1 ARG 185 HG3 -1.54 -0.06 -0.12 -0.04 1.67 -0.09 2bydA1 ARG 185 HD2 -0.51 -0.03 -0.13 -0.04 3.22 2.51 2bydA1 ARG 185 HD3 -0.31 0.05 -0.09 -0.04 3.22 2.83 2bydA1 ASN 186 H -0.34 0.62 -0.09 -0.55 8.53 8.17 2bydA1 ASN 186 HA -0.26 -0.05 0.33 -0.75 4.76 4.03 2bydA1 ASN 186 HB2 -0.40 0.14 0.15 -0.04 2.88 2.74 2bydA1 ASN 186 HB3 -0.72 0.10 0.07 -0.04 2.79 2.19 2bydA1 ASN 186 HD21 0.20 -0.10 0.04 -0.04 7.03 7.12 2bydA1 ASN 186 HD22 0.06 -0.01 0.09 -0.04 7.74 7.83 2bydA1 TRP 187 H -0.18 0.52 -0.32 -0.55 7.97 7.43 2bydA1 TRP 187 HA 0.05 0.04 0.40 -0.75 4.62 4.35 2bydA1 TRP 187 HB2 -0.63 0.08 0.04 -0.04 3.23 2.68 2bydA1 TRP 187 HB3 -0.17 0.05 0.07 -0.04 3.23 3.14 2bydA1 TRP 187 HD1 -0.03 -0.06 0.10 -0.04 7.22 7.19 2bydA1 TRP 187 HE1 0.02 0.01 -0.01 -0.04 10.20 10.18 2bydA1 TRP 187 HE3 0.02 -0.00 -0.06 -0.04 7.59 7.51 2bydA1 TRP 187 HZ2 0.11 0.01 -0.01 -0.04 7.44 7.51 2bydA1 TRP 187 HZ3 0.50 -0.02 -0.02 -0.04 7.13 7.55 2bydA1 TRP 187 HH2 0.24 -0.01 -0.01 -0.04 7.19 7.37 2bydA1 ALA 188 H 0.08 0.66 -0.17 -0.55 8.40 8.43 2bydA1 ALA 188 HA -0.05 -0.02 0.36 -0.75 4.34 3.88 2bydA1 ALA 188 HB3 0.25 0.03 -0.07 -0.04 1.41 1.57 2bydA1 LEU 189 H -0.10 0.64 -0.22 -0.55 8.37 8.15 2bydA1 LEU 189 HA -0.20 -0.00 0.39 -0.75 4.35 3.77 2bydA1 LEU 189 HB2 -0.83 0.17 0.05 -0.04 1.64 1.00 2bydA1 LEU 189 HB3 -2.41 -0.06 -0.15 -0.04 1.64 -1.02 2bydA1 LEU 189 HG -0.12 0.06 -0.10 -0.04 1.64 1.44 2bydA1 LEU 189 HD13 -0.40 -0.02 -0.20 -0.04 0.93 0.26 2bydA1 LEU 189 HD23 -0.27 -0.01 -0.17 -0.04 0.89 0.40 2bydA1 LYS 190 H -0.07 0.45 -0.30 -0.55 8.42 7.95 2bydA1 LYS 190 HA 0.26 -0.01 0.27 -0.75 4.32 4.08 2bydA1 LYS 190 HB2 0.18 0.13 0.16 -0.04 1.87 2.30 2bydA1 LYS 190 HB3 0.13 -0.04 0.01 -0.04 1.79 1.85 2bydA1 LYS 190 HG2 0.28 -0.10 -0.02 -0.04 1.46 1.58 2bydA1 LYS 190 HG3 0.13 0.13 0.05 -0.04 1.46 1.72 2bydA1 LYS 190 HD2 -0.45 -0.02 0.03 -0.04 1.69 1.22 2bydA1 LYS 190 HD3 -0.15 -0.02 0.11 -0.04 1.68 1.58 2bydA1 LYS 190 HE2 0.09 -0.16 -0.07 -0.04 2.99 2.80 2bydA1 LYS 190 HE3 0.04 -0.14 0.02 -0.04 2.99 2.87 2bydA1 GLU 191 H 0.06 0.56 -0.10 -0.55 8.60 8.56 2bydA1 GLU 191 HA 0.04 0.01 0.41 -0.75 4.29 4.00 2bydA1 GLU 191 HB2 -0.08 0.07 0.06 -0.04 2.09 2.09 2bydA1 GLU 191 HB3 -0.06 -0.02 0.00 -0.04 1.99 1.87 2bydA1 GLU 191 HG2 -0.10 0.20 0.05 -0.04 2.34 2.45 2bydA1 GLU 191 HG3 -0.34 -0.03 -0.02 -0.04 2.34 1.91 2bydA1 SER 192 H 0.04 0.57 -0.39 -0.55 8.46 8.12 2bydA1 SER 192 HA 0.05 0.02 0.11 -0.75 4.49 3.92 2bydA1 SER 192 HB2 0.14 -0.03 -0.33 -0.04 3.95 3.68 2bydA1 SER 192 HB3 0.08 0.10 -0.09 -0.04 3.93 3.97 2bydA1 PHE 193 H 0.24 0.48 -0.26 -0.55 8.34 8.25 2bydA1 PHE 193 HA -0.23 0.03 0.37 -0.75 4.62 4.03 2bydA1 PHE 193 HB2 0.11 0.01 0.00 -0.04 3.15 3.23 2bydA1 PHE 193 HB3 -0.06 0.17 0.11 -0.04 3.06 3.23 2bydA1 PHE 193 HD2 -0.81 0.03 -0.14 -0.04 7.28 6.32 2bydA1 PHE 193 HE2 -1.14 -0.01 -0.12 -0.04 7.38 6.07 2bydA1 PHE 193 HZ -0.26 -0.00 -0.09 -0.04 7.32 6.92 2bydA1 ILE 194 H 0.03 0.57 -0.11 -0.55 8.25 8.19 2bydA1 ILE 194 HA -0.39 -0.04 0.28 -0.75 4.18 3.27 2bydA1 ILE 194 HB -0.02 0.08 0.16 -0.04 1.89 2.07 2bydA1 ILE 194 HG12 -0.28 -0.06 -0.06 -0.04 1.49 1.05 2bydA1 ILE 194 HG13 -0.05 -0.00 -0.01 -0.04 1.21 1.11 2bydA1 ILE 194 HG23 -0.05 -0.01 -0.08 -0.04 0.93 0.75 2bydA1 ILE 194 HD13 0.13 -0.00 -0.18 -0.04 0.88 0.79 2bydA1 LYS 195 H -0.06 0.67 -0.23 -0.55 8.42 8.25 2bydA1 LYS 195 HA -0.06 -0.03 0.48 -0.75 4.32 3.95 2bydA1 LYS 195 HB2 -0.01 0.05 0.17 -0.04 1.87 2.04 2bydA1 LYS 195 HB3 -0.02 -0.02 0.17 -0.04 1.79 1.88 2bydA1 LYS 195 HG2 -0.01 -0.08 0.08 -0.04 1.46 1.40 2bydA1 LYS 195 HG3 -0.02 0.04 0.11 -0.04 1.46 1.54 2bydA1 LYS 195 HD2 -0.03 -0.14 0.03 -0.04 1.69 1.51 2bydA1 LYS 195 HD3 -0.01 0.14 -0.02 -0.04 1.68 1.76 2bydA1 LYS 195 HE2 0.01 -0.05 0.16 -0.04 2.99 3.06 2bydA1 LYS 195 HE3 0.00 -0.12 0.15 -0.04 2.99 2.98 2bydA1 ALA 196 H -0.11 0.38 -0.28 -0.55 8.40 7.85 2bydA1 ALA 196 HA -0.00 0.21 0.33 -0.75 4.34 4.12 2bydA1 ALA 196 HB3 0.11 -0.02 -0.09 -0.04 1.41 1.37 2bydA1 ILE 197 H -0.35 0.42 -0.17 -0.55 8.25 7.60 2bydA1 ILE 197 HA -0.06 0.18 0.62 -0.75 4.18 4.16 2bydA1 ILE 197 HB -0.18 -0.04 0.07 -0.04 1.89 1.70 2bydA1 ILE 197 HG12 -0.82 0.25 -0.01 -0.04 1.49 0.86 2bydA1 ILE 197 HG13 -0.36 -0.14 -0.15 -0.04 1.21 0.52 2bydA1 ILE 197 HG23 -0.48 0.01 -0.09 -0.04 0.93 0.32 2bydA1 ILE 197 HD13 -0.57 -0.03 -0.10 -0.04 0.88 0.15 2bydA1 GLY 198 H -0.14 0.32 -0.21 -0.55 8.43 7.85 2bydA1 GLY 198 HA2 -0.07 0.03 0.29 -0.51 4.01 3.76 2bydA1 GLY 198 HA3 -0.06 0.08 0.38 -0.51 4.01 3.90 2bydA1 VAL 199 H -0.15 0.22 -0.05 -0.55 8.24 7.71 2bydA1 VAL 199 HA -0.00 0.15 0.35 -0.75 4.13 3.87 2bydA1 VAL 199 HB 0.12 -0.07 -0.06 -0.04 2.12 2.06 2bydA1 VAL 199 HG13 -0.06 0.01 -0.11 -0.04 0.97 0.77 2bydA1 VAL 199 HG23 -0.39 0.04 -0.08 -0.04 0.95 0.48 2bydA1 GLY 200 H -0.04 0.12 -0.11 -0.55 8.43 7.86 2bydA1 GLY 200 HA2 0.02 0.06 0.24 -0.51 4.01 3.82 2bydA1 GLY 200 HA3 0.03 0.04 0.26 -0.51 4.01 3.82 2bydA1 LEU 201 H 0.06 0.16 0.23 -0.55 8.37 8.27 2bydA1 LEU 201 HA 0.09 0.11 0.06 -0.75 4.35 3.85 2bydA1 LEU 201 HB2 0.06 0.00 0.11 -0.04 1.64 1.77 2bydA1 LEU 201 HB3 0.07 0.02 0.05 -0.04 1.64 1.73 2bydA1 LEU 201 HG 0.05 -0.04 0.11 -0.04 1.64 1.72 2bydA1 LEU 201 HD13 0.05 0.01 0.03 -0.04 0.93 0.98 2bydA1 LEU 201 HD23 0.07 0.01 -0.02 -0.04 0.89 0.90 2bydA1 GLY 202 H 0.08 0.13 0.05 -0.55 8.43 8.15 2bydA1 GLY 202 HA2 0.04 0.11 0.44 -0.51 4.01 4.09 2bydA1 GLY 202 HA3 0.05 -0.00 0.31 -0.51 4.01 3.85 2bydA1 PHE 203 H 0.21 0.20 -0.54 -0.55 8.34 7.66 2bydA1 PHE 203 HA 0.01 0.02 0.42 -0.75 4.62 4.32 2bydA1 PHE 203 HB2 0.02 0.01 -0.16 -0.04 3.15 2.98 2bydA1 PHE 203 HB3 0.03 0.07 -0.08 -0.04 3.06 3.04 2bydA1 PHE 203 HD2 0.03 -0.01 -0.31 -0.04 7.28 6.95 2bydA1 PHE 203 HE2 0.04 -0.01 -0.12 -0.04 7.38 7.25 2bydA1 PHE 203 HZ 0.08 -0.03 -0.11 -0.04 7.32 7.22 2bydA1 GLU 204 H -0.69 0.12 0.14 -0.55 8.60 7.62 2bydA1 GLU 204 HA -0.12 0.12 0.52 -0.75 4.29 4.06 2bydA1 GLU 204 HB2 -0.22 0.10 0.14 -0.04 2.09 2.06 2bydA1 GLU 204 HB3 -0.33 -0.06 0.19 -0.04 1.99 1.75 2bydA1 GLU 204 HG2 -0.13 0.02 0.01 -0.04 2.34 2.21 2bydA1 GLU 204 HG3 -0.14 -0.18 -0.05 -0.04 2.34 1.94 2bydA1 LEU 205 H -0.05 0.26 0.22 -0.55 8.37 8.25 2bydA1 LEU 205 HA 0.11 0.03 0.36 -0.75 4.35 4.09 2bydA1 LEU 205 HB2 -0.19 -0.06 0.20 -0.04 1.64 1.55 2bydA1 LEU 205 HB3 -0.34 0.29 0.16 -0.04 1.64 1.71 2bydA1 LEU 205 HG 0.04 -0.05 0.03 -0.04 1.64 1.62 2bydA1 LEU 205 HD13 0.14 -0.01 -0.01 -0.04 0.93 1.01 2bydA1 LEU 205 HD23 -0.14 -0.00 0.04 -0.04 0.89 0.74 2bydA1 GLN 206 H -0.13 0.05 -0.22 -0.55 8.47 7.63 2bydA1 GLN 206 HA -0.12 0.10 0.25 -0.75 4.36 3.84 2bydA1 GLN 206 HB2 -0.09 0.23 0.11 -0.04 2.15 2.36 2bydA1 GLN 206 HB3 -0.10 -0.07 -0.03 -0.04 2.02 1.78 2bydA1 GLN 206 HG2 -0.05 -0.02 -0.03 -0.04 2.40 2.26 2bydA1 GLN 206 HG3 -0.06 -0.05 -0.12 -0.04 2.39 2.12 2bydA1 GLN 206 HE21 0.03 0.30 -0.41 -0.04 6.97 6.84 2bydA1 GLN 206 HE22 -0.05 0.37 -0.08 -0.04 7.69 7.88 2bydA1 ARG 207 H -0.13 0.35 -0.42 -0.55 8.46 7.70 2bydA1 ARG 207 HA -0.07 -0.01 0.47 -0.75 4.34 3.98 2bydA1 ARG 207 HB2 -0.15 0.20 0.04 -0.04 1.90 1.95 2bydA1 ARG 207 HB3 -0.04 -0.14 0.08 -0.04 1.80 1.66 2bydA1 ARG 207 HG2 -0.14 -0.04 0.04 -0.04 1.67 1.50 2bydA1 ARG 207 HG3 -0.23 -0.03 0.06 -0.04 1.67 1.42 2bydA1 ARG 207 HD2 -0.31 -0.02 0.05 -0.04 3.22 2.89 2bydA1 ARG 207 HD3 -0.85 0.02 0.06 -0.04 3.22 2.42 2bydA1 LEU 208 H -0.03 0.58 -0.29 -0.55 8.37 8.09 2bydA1 LEU 208 HA -0.20 0.12 0.88 -0.75 4.35 4.39 2bydA1 LEU 208 HB2 -0.02 0.13 0.16 -0.04 1.64 1.86 2bydA1 LEU 208 HB3 -0.23 -0.07 -0.04 -0.04 1.64 1.26 2bydA1 LEU 208 HG 0.30 0.01 -0.05 -0.04 1.64 1.86 2bydA1 LEU 208 HD13 0.12 -0.01 -0.02 -0.04 0.93 0.98 2bydA1 LEU 208 HD23 -0.30 -0.01 -0.13 -0.04 0.89 0.42 2bydA1 GLU 209 H -0.21 0.64 0.26 -0.55 8.60 8.74 2bydA1 GLU 209 HA -0.06 0.11 0.82 -0.75 4.29 4.41 2bydA1 GLU 209 HB2 -0.07 0.06 -0.03 -0.04 2.09 2.00 2bydA1 GLU 209 HB3 -0.04 -0.03 0.14 -0.04 1.99 2.01 2bydA1 GLU 209 HG2 -0.10 0.01 -0.35 -0.04 2.34 1.86 2bydA1 GLU 209 HG3 -0.06 -0.04 -0.02 -0.04 2.34 2.18 2bydA1 PHE 210 H 0.13 0.16 0.07 -0.55 8.34 8.15 2bydA1 PHE 210 HA -0.05 0.31 1.01 -0.75 4.62 5.14 2bydA1 PHE 210 HB2 -0.11 -0.03 0.07 -0.04 3.15 3.04 2bydA1 PHE 210 HB3 -0.12 -0.01 -0.15 -0.04 3.06 2.74 2bydA1 PHE 210 HD2 -0.27 0.04 -0.25 -0.04 7.28 6.76 2bydA1 PHE 210 HE2 -1.31 0.02 -0.28 -0.04 7.38 5.77 2bydA1 PHE 210 HZ -0.59 0.06 -0.23 -0.04 7.32 6.51 2bydA1 ASP 211 H 0.17 0.63 0.19 -0.55 8.40 8.83 2bydA1 ASP 211 HA 0.05 0.12 0.80 -0.75 4.63 4.84 2bydA1 ASP 211 HB2 0.12 -0.01 0.01 -0.04 2.71 2.79 2bydA1 ASP 211 HB3 0.19 -0.05 0.19 -0.04 2.70 2.98 2bydA1 LEU 212 H 0.03 0.21 -0.11 -0.55 8.37 7.95 2bydA1 LEU 212 HA 0.05 -0.00 0.35 -0.75 4.35 3.99 2bydA1 LEU 212 HB2 -0.01 -0.00 0.04 -0.04 1.64 1.63 2bydA1 LEU 212 HB3 -0.02 0.07 -0.21 -0.04 1.64 1.43 2bydA1 LEU 212 HG -0.09 0.02 -0.15 -0.04 1.64 1.38 2bydA1 LEU 212 HD13 -0.04 0.00 -0.19 -0.04 0.93 0.66 2bydA1 LEU 212 HD23 -0.14 0.01 -0.07 -0.04 0.89 0.65 2bydA1 SER 213 H 0.07 0.19 0.08 -0.55 8.46 8.26 2bydA1 SER 213 HA 0.04 0.02 0.52 -0.75 4.49 4.32 2bydA1 SER 213 HB2 0.07 0.08 -0.26 -0.04 3.95 3.80 2bydA1 SER 213 HB3 0.09 0.01 -0.18 -0.04 3.93 3.81 2bydA1 PRO 214 HA 0.03 0.09 0.34 -0.51 4.44 4.39 2bydA1 PRO 214 HB2 0.01 -0.02 0.02 -0.04 2.28 2.25 2bydA1 PRO 214 HB3 0.07 0.04 0.09 -0.04 2.02 2.17 2bydA1 PRO 214 HG2 -0.30 0.19 -0.05 -0.04 2.03 1.82 2bydA1 PRO 214 HG3 0.13 0.04 0.07 -0.04 2.03 2.22 2bydA1 PRO 214 HD2 -0.20 0.09 0.25 -0.04 3.68 3.78 2bydA1 PRO 214 HD3 0.19 0.03 0.20 -0.04 3.65 4.02 2bydA1 LEU 215 H 0.03 0.13 0.08 -0.55 8.37 8.06 2bydA1 LEU 215 HA 0.05 0.11 0.13 -0.75 4.35 3.89 2bydA1 LEU 215 HB2 0.09 -0.05 0.11 -0.04 1.64 1.74 2bydA1 LEU 215 HB3 0.23 0.01 -0.08 -0.04 1.64 1.76 2bydA1 LEU 215 HG 0.22 0.04 0.01 -0.04 1.64 1.86 2bydA1 LEU 215 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 2bydA1 LEU 215 HD23 -0.00 -0.00 -0.00 -0.04 0.89 0.84 2bydA1 ASN 216 H -0.02 0.08 -0.32 -0.55 8.53 7.72 2bydA1 ASN 216 HA -0.07 0.18 0.87 -0.75 4.76 4.99 2bydA1 ASN 216 HB2 0.03 -0.06 -0.13 -0.04 2.88 2.69 2bydA1 ASN 216 HB3 0.01 -0.01 -0.06 -0.04 2.79 2.68 2bydA1 ASN 216 HD21 -0.03 -0.03 -0.02 -0.04 7.03 6.91 2bydA1 ASN 216 HD22 0.00 -0.01 -0.09 -0.04 7.74 7.61 2bydA1 LEU 217 H -0.09 0.19 0.06 -0.55 8.37 7.98 2bydA1 LEU 217 HA -0.43 0.14 0.81 -0.75 4.35 4.12 2bydA1 LEU 217 HB2 -0.01 -0.03 -0.06 -0.04 1.64 1.49 2bydA1 LEU 217 HB3 -0.07 0.09 -0.06 -0.04 1.64 1.55 2bydA1 LEU 217 HG -0.16 -0.01 -0.21 -0.04 1.64 1.21 2bydA1 LEU 217 HD13 0.15 0.00 -0.21 -0.04 0.93 0.83 2bydA1 LEU 217 HD23 -0.66 0.03 -0.32 -0.04 0.89 -0.10 2bydA1 ASP 218 H 0.33 0.15 0.09 -0.55 8.40 8.42 2bydA1 ASP 218 HA 0.09 0.09 0.73 -0.75 4.63 4.79 2bydA1 ASP 218 HB2 0.21 -0.03 0.06 -0.04 2.71 2.92 2bydA1 ASP 218 HB3 0.10 0.09 0.00 -0.04 2.70 2.85 2bydA1 ILE 219 H 0.07 0.08 0.11 -0.55 8.25 7.96 2bydA1 ILE 219 HA 0.07 0.12 0.31 -0.75 4.18 3.93 2bydA1 ILE 219 HB 0.03 -0.04 0.08 -0.04 1.89 1.92 2bydA1 ILE 219 HG12 0.01 0.10 -0.40 -0.04 1.49 1.16 2bydA1 ILE 219 HG13 0.04 0.00 -0.04 -0.04 1.21 1.16 2bydA1 ILE 219 HG23 0.01 0.00 -0.29 -0.04 0.93 0.61 2bydA1 ILE 219 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.74 2bydA1 GLY 220 H 0.05 0.77 0.30 -0.55 8.43 9.00 2bydA1 GLY 220 HA2 0.04 0.00 0.41 -0.51 4.01 3.95 2bydA1 GLY 220 HA3 0.04 0.06 0.53 -0.51 4.01 4.13 2bydA1 GLN 221 H 0.09 0.26 -0.50 -0.55 8.47 7.77 2bydA1 GLN 221 HA -0.02 0.06 0.49 -0.75 4.36 4.13 2bydA1 GLN 221 HB2 0.06 0.02 0.03 -0.04 2.15 2.21 2bydA1 GLN 221 HB3 -0.35 0.02 -0.01 -0.04 2.02 1.64 2bydA1 GLN 221 HG2 -0.05 0.01 0.03 -0.04 2.40 2.35 2bydA1 GLN 221 HG3 0.01 0.03 -0.02 -0.04 2.39 2.37 2bydA1 GLN 221 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.91 2bydA1 GLN 221 HE22 -0.01 0.02 0.00 -0.04 7.69 7.66 2bydA1 VAL 222 H -0.14 0.13 0.18 -0.55 8.24 7.87 2bydA1 VAL 222 HA 0.10 0.34 0.91 -0.75 4.13 4.73 2bydA1 VAL 222 HB -0.04 -0.08 0.02 -0.04 2.12 1.98 2bydA1 VAL 222 HG13 0.05 -0.00 -0.23 -0.04 0.97 0.75 2bydA1 VAL 222 HG23 0.04 0.01 -0.36 -0.04 0.95 0.60 2bydA1 TYR 223 H 0.29 0.64 0.41 -0.55 8.29 9.07 2bydA1 TYR 223 HA 0.07 0.14 0.94 -0.75 4.56 4.96 2bydA1 TYR 223 HB2 0.11 0.03 0.18 -0.04 3.06 3.35 2bydA1 TYR 223 HB3 0.09 -0.05 0.18 -0.04 2.98 3.16 2bydA1 TYR 223 HD2 0.08 0.13 0.01 -0.04 7.15 7.32 2bydA1 TYR 223 HE2 0.06 0.08 -0.01 -0.04 6.85 6.93 2bydA1 LYS 224 H 0.17 0.13 0.16 -0.55 8.42 8.33 2bydA1 LYS 224 HA 0.17 0.00 1.02 -0.75 4.32 4.75 2bydA1 LYS 224 HB2 0.07 -0.02 0.10 -0.04 1.87 1.98 2bydA1 LYS 224 HB3 0.08 0.00 0.16 -0.04 1.79 1.99 2bydA1 LYS 224 HG2 0.07 0.00 -0.21 -0.04 1.46 1.27 2bydA1 LYS 224 HG3 0.05 -0.06 -0.40 -0.04 1.46 1.01 2bydA1 LYS 224 HD2 0.02 0.00 -0.03 -0.04 1.69 1.64 2bydA1 LYS 224 HD3 0.01 0.02 -0.10 -0.04 1.68 1.57 2bydA1 LYS 224 HE2 -0.00 0.00 -0.06 -0.04 2.99 2.89 2bydA1 LYS 224 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2bydA1 GLU 225 H 0.19 0.16 0.14 -0.55 8.60 8.54 2bydA1 GLU 225 HA 0.12 0.00 0.95 -0.75 4.29 4.61 2bydA1 GLU 225 HB2 0.14 0.00 -0.10 -0.04 2.09 2.10 2bydA1 GLU 225 HB3 0.11 0.00 0.04 -0.04 1.99 2.09 2bydA1 GLU 225 HG2 0.13 0.00 -0.16 -0.04 2.34 2.27 2bydA1 GLU 225 HG3 0.12 0.00 -0.06 -0.04 2.34 2.36 2bydA1 THR 226 H 0.19 0.03 0.11 -0.55 8.28 8.07 2bydA1 THR 226 HA 0.14 0.22 0.62 -0.75 4.39 4.62 2bydA1 THR 226 HB 0.20 0.02 0.06 -0.04 4.32 4.55 2bydA1 THR 226 HG23 0.14 0.00 -0.36 -0.04 1.22 0.96 2bydA1 ARG 227 H 0.16 0.37 0.29 -0.55 8.46 8.74 2bydA1 ARG 227 HA 0.20 0.25 0.89 -0.75 4.34 4.93 2bydA1 ARG 227 HB2 0.15 -0.07 0.09 -0.04 1.90 2.03 2bydA1 ARG 227 HB3 -0.09 0.01 0.02 -0.04 1.80 1.70 2bydA1 ARG 227 HG2 0.08 0.08 -0.06 -0.04 1.67 1.72 2bydA1 ARG 227 HG3 0.12 0.15 -0.18 -0.04 1.67 1.72 2bydA1 ARG 227 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 2bydA1 ARG 227 HD3 0.07 0.01 -0.01 -0.04 3.22 3.25 2bydA1 LEU 228 H -0.03 0.30 0.16 -0.55 8.37 8.25 2bydA1 LEU 228 HA -0.71 0.19 0.91 -0.75 4.35 3.99 2bydA1 LEU 228 HB2 -0.96 0.02 -0.11 -0.04 1.64 0.55 2bydA1 LEU 228 HB3 -0.11 0.05 0.09 -0.04 1.64 1.63 2bydA1 LEU 228 HG -0.52 -0.07 -0.62 -0.04 1.64 0.39 2bydA1 LEU 228 HD13 -1.26 0.02 -0.15 -0.04 0.93 -0.51 2bydA1 LEU 228 HD23 -0.94 0.00 -0.13 -0.04 0.89 -0.22 2bydA1 PHE 229 H -0.12 0.82 0.27 -0.55 8.34 8.76 2bydA1 PHE 229 HA -0.13 0.16 0.64 -0.75 4.62 4.54 2bydA1 PHE 229 HB2 -0.15 0.03 0.09 -0.04 3.15 3.08 2bydA1 PHE 229 HB3 -0.10 -0.07 -0.26 -0.04 3.06 2.59 2bydA1 PHE 229 HD2 -0.09 0.05 -0.33 -0.04 7.28 6.87 2bydA1 PHE 229 HE2 -0.02 0.00 -0.10 -0.04 7.38 7.22 2bydA1 PHE 229 HZ -0.01 0.02 -0.07 -0.04 7.32 7.23 2bydA1 LEU 230 H -0.09 0.65 0.18 -0.55 8.37 8.57 2bydA1 LEU 230 HA -0.12 0.31 1.02 -0.75 4.35 4.80 2bydA1 LEU 230 HB2 -0.25 -0.03 -0.01 -0.04 1.64 1.32 2bydA1 LEU 230 HB3 -0.04 0.02 0.12 -0.04 1.64 1.70 2bydA1 LEU 230 HG 0.05 0.02 -0.21 -0.04 1.64 1.46 2bydA1 LEU 230 HD13 0.11 0.03 -0.05 -0.04 0.93 0.97 2bydA1 LEU 230 HD23 0.14 -0.00 -0.06 -0.04 0.89 0.93 2bydA1 ASP 231 H -0.02 0.66 0.27 -0.55 8.40 8.76 2bydA1 ASP 231 HA -0.02 0.04 0.35 -0.75 4.63 4.24 2bydA1 ASP 231 HB2 0.02 0.11 -0.12 -0.04 2.71 2.68 2bydA1 ASP 231 HB3 0.00 -0.01 0.20 -0.04 2.70 2.85 2bydA1 GLY 232 H 0.02 0.09 -0.59 -0.55 8.43 7.41 2bydA1 GLY 232 HA2 0.03 -0.04 0.17 -0.51 4.01 3.65 2bydA1 GLY 232 HA3 0.02 0.11 0.37 -0.51 4.01 4.00 2bydA1 GLU 233 H 0.07 0.59 -0.30 -0.55 8.60 8.40 2bydA1 GLU 233 HA 0.15 0.12 0.90 -0.75 4.29 4.70 2bydA1 GLU 233 HB2 0.04 0.04 -0.07 -0.04 2.09 2.06 2bydA1 GLU 233 HB3 0.03 0.02 0.02 -0.04 1.99 2.02 2bydA1 GLU 233 HG2 0.01 0.10 -0.02 -0.04 2.34 2.39 2bydA1 GLU 233 HG3 0.04 -0.02 0.09 -0.04 2.34 2.41 2bydA1 GLU 234 H 0.03 0.15 0.12 -0.55 8.60 8.35 2bydA1 GLU 234 HA -0.95 0.14 0.63 -0.75 4.29 3.36 2bydA1 GLU 234 HB2 -0.44 -0.00 0.11 -0.04 2.09 1.72 2bydA1 GLU 234 HB3 -0.17 -0.03 0.13 -0.04 1.99 1.88 2bydA1 GLU 234 HG2 -0.27 -0.02 -0.33 -0.04 2.34 1.69 2bydA1 GLU 234 HG3 -0.83 0.05 -0.03 -0.04 2.34 1.49 2bydA1 GLU 235 H -0.28 0.60 0.37 -0.55 8.60 8.74 2bydA1 GLU 235 HA 0.04 0.09 0.77 -0.75 4.29 4.43 2bydA1 GLU 235 HB2 -0.01 0.06 0.23 -0.04 2.09 2.33 2bydA1 GLU 235 HB3 0.38 -0.07 0.13 -0.04 1.99 2.38 2bydA1 GLU 235 HG2 -0.08 -0.00 0.04 -0.04 2.34 2.25 2bydA1 GLU 235 HG3 -0.14 -0.00 -0.03 -0.04 2.34 2.13 2bydA1 LYS 236 H -0.01 0.30 0.05 -0.55 8.42 8.21 2bydA1 LYS 236 HA -0.00 0.15 0.34 -0.75 4.32 4.05 2bydA1 LYS 236 HB2 -0.01 -0.00 0.09 -0.04 1.87 1.90 2bydA1 LYS 236 HB3 -0.01 0.02 0.08 -0.04 1.79 1.84 2bydA1 LYS 236 HG2 -0.04 0.01 -0.03 -0.04 1.46 1.36 2bydA1 LYS 236 HG3 -0.05 0.05 -0.03 -0.04 1.46 1.39 2bydA1 LYS 236 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 2bydA1 LYS 236 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 2bydA1 GLU 237 H 0.06 0.02 -0.29 -0.55 8.60 7.84 2bydA1 GLU 237 HA -0.09 0.14 0.59 -0.75 4.29 4.18 2bydA1 GLU 237 HB2 -0.10 0.03 -0.01 -0.04 2.09 1.97 2bydA1 GLU 237 HB3 -0.22 -0.08 0.15 -0.04 1.99 1.80 2bydA1 TRP 238 H 0.22 0.35 -0.31 -0.55 7.97 7.68 2bydA1 TRP 238 HA -0.13 0.35 1.08 -0.75 4.62 5.16 2bydA1 TRP 238 HB2 0.08 0.02 0.11 -0.04 3.23 3.39 2bydA1 TRP 238 HB3 -0.23 0.01 -0.09 -0.04 3.23 2.88 2bydA1 TRP 238 HD1 0.10 -0.11 -0.10 -0.04 7.22 7.07 2bydA1 TRP 238 HE1 0.17 -0.00 -0.10 -0.04 10.20 10.23 2bydA1 TRP 238 HE3 -0.25 0.01 -0.20 -0.04 7.59 7.11 2bydA1 TRP 238 HZ2 -0.12 0.02 -0.14 -0.04 7.44 7.16 2bydA1 TRP 238 HZ3 -0.07 0.07 -0.49 -0.04 7.13 6.59 2bydA1 TRP 238 HH2 -0.16 0.07 -0.30 -0.04 7.19 6.77 2bydA1 ALA 239 H -0.12 0.62 0.34 -0.55 8.40 8.70 2bydA1 ALA 239 HA 0.06 0.21 0.87 -0.75 4.34 4.72 2bydA1 ALA 239 HB3 -0.02 0.00 0.03 -0.04 1.41 1.37 2bydA1 PHE 240 H 0.22 0.25 0.12 -0.55 8.34 8.38 2bydA1 PHE 240 HA 0.17 0.35 1.02 -0.75 4.62 5.40 2bydA1 PHE 240 HB2 0.19 0.01 -0.01 -0.04 3.15 3.30 2bydA1 PHE 240 HB3 0.14 -0.01 -0.11 -0.04 3.06 3.04 2bydA1 PHE 240 HD2 0.20 0.10 -0.22 -0.04 7.28 7.32 2bydA1 PHE 240 HE2 0.17 -0.02 -0.17 -0.04 7.38 7.32 2bydA1 PHE 240 HZ -0.12 -0.03 -0.15 -0.04 7.32 6.98 2bydA1 GLU 241 H 0.16 0.66 0.31 -0.55 8.60 9.19 2bydA1 GLU 241 HA 0.15 0.28 1.04 -0.75 4.29 5.01 2bydA1 GLU 241 HB2 0.08 -0.03 0.13 -0.04 2.09 2.23 2bydA1 GLU 241 HB3 0.07 0.01 -0.03 -0.04 1.99 2.00 2bydA1 GLU 241 HG2 0.04 -0.02 -0.15 -0.04 2.34 2.17 2bydA1 GLU 241 HG3 0.04 0.01 -0.15 -0.04 2.34 2.19 2bydA1 GLU 242 H 0.21 0.67 0.42 -0.55 8.60 9.36 2bydA1 GLU 242 HA -0.00 0.33 1.08 -0.75 4.29 4.95 2bydA1 GLU 242 HB2 0.30 -0.09 0.13 -0.04 2.09 2.39 2bydA1 GLU 242 HB3 0.53 0.00 -0.05 -0.04 1.99 2.44 2bydA1 GLU 242 HG2 0.30 0.04 -0.24 -0.04 2.34 2.41 2bydA1 GLU 242 HG3 0.25 0.05 -0.21 -0.04 2.34 2.39 2bydA1 SER 243 H -0.30 0.70 0.34 -0.55 8.46 8.66 2bydA1 SER 243 HA 0.18 0.33 0.93 -0.75 4.49 5.17 2bydA1 SER 243 HB2 -0.05 -0.11 -0.06 -0.04 3.95 3.70 2bydA1 SER 243 HB3 0.08 0.08 -0.19 -0.04 3.93 3.87 2bydA1 LYS 244 H 0.15 0.29 0.08 -0.55 8.42 8.38 2bydA1 LYS 244 HA 0.09 0.18 0.95 -0.75 4.32 4.79 2bydA1 LYS 244 HB2 0.11 -0.02 -0.01 -0.04 1.87 1.91 2bydA1 LYS 244 HB3 0.07 0.15 -0.03 -0.04 1.79 1.94 2bydA1 LYS 244 HG2 0.20 0.02 -0.08 -0.04 1.46 1.56 2bydA1 LYS 244 HG3 0.21 -0.05 -0.13 -0.04 1.46 1.45 2bydA1 LYS 244 HD2 0.04 -0.05 -0.08 -0.04 1.69 1.56 2bydA1 LYS 244 HD3 0.07 0.02 -0.29 -0.04 1.68 1.44 2bydA1 LYS 244 HE2 0.05 -0.04 -0.02 -0.04 2.99 2.94 2bydA1 LYS 244 HE3 0.05 0.05 -0.07 -0.04 2.99 2.98 2bydA1 ILE 245 H -0.11 0.38 0.18 -0.55 8.25 8.15 2bydA1 ILE 245 HA -0.11 0.14 0.51 -0.75 4.18 3.96 2bydA1 ILE 245 HB -0.40 0.00 -0.02 -0.04 1.89 1.44 2bydA1 ILE 245 HG12 -0.34 0.03 -0.05 -0.04 1.49 1.09 2bydA1 ILE 245 HG13 -0.75 -0.05 -0.24 -0.04 1.21 0.13 2bydA1 ILE 245 HG23 -0.44 0.03 -0.17 -0.04 0.93 0.32 2bydA1 ILE 245 HD13 -1.07 -0.00 -0.17 -0.04 0.88 -0.40 2bydA1 ASP 246 H -0.06 0.13 0.11 -0.55 8.40 8.03 2bydA1 ASP 246 HA -0.04 0.21 0.20 -0.75 4.63 4.25 2bydA1 ASP 246 HB2 -0.01 0.01 0.21 -0.04 2.71 2.87 2bydA1 ASP 246 HB3 0.01 0.16 0.04 -0.04 2.70 2.86 2bydA1 GLU 247 H -0.31 0.18 0.13 -0.55 8.60 8.05 2bydA1 GLU 247 HA -0.07 0.15 0.27 -0.75 4.29 3.89 2bydA1 HIS 248 H -0.19 -0.08 -0.31 -0.55 8.41 7.27 2bydA1 HIS 248 HA 0.09 0.25 0.80 -0.75 4.63 5.01 2bydA1 HIS 248 HB2 -0.09 -0.04 -0.02 -0.04 3.26 3.08 2bydA1 HIS 248 HB3 0.05 0.18 0.11 -0.04 3.20 3.49 2bydA1 HIS 248 HD2 0.19 0.01 -0.01 -0.04 6.97 7.12 2bydA1 HIS 248 HE1 0.05 0.05 -0.03 -0.04 7.75 7.77 2bydA1 HIS 249 H 0.17 0.07 -0.12 -0.55 8.41 7.99 2bydA1 HIS 249 HA 0.04 0.36 1.06 -0.75 4.63 5.33 2bydA1 HIS 249 HB2 -0.11 -0.17 0.05 -0.04 3.26 2.99 2bydA1 HIS 249 HB3 -0.06 0.11 -0.13 -0.04 3.20 3.08 2bydA1 HIS 249 HD2 0.13 0.21 -0.12 -0.04 6.97 7.14 2bydA1 HIS 249 HE1 0.24 0.06 -0.04 -0.04 7.75 7.96 2bydA1 PHE 250 H 0.14 0.75 0.33 -0.55 8.34 9.00 2bydA1 PHE 250 HA -0.03 0.19 1.05 -0.75 4.62 5.07 2bydA1 PHE 250 HB2 -0.02 -0.01 -0.10 -0.04 3.15 2.98 2bydA1 PHE 250 HB3 -0.02 0.02 0.05 -0.04 3.06 3.07 2bydA1 PHE 250 HD2 -0.02 -0.04 -0.24 -0.04 7.28 6.94 2bydA1 PHE 250 HE2 -0.04 -0.03 -0.21 -0.04 7.38 7.06 2bydA1 PHE 250 HZ -0.03 -0.03 -0.15 -0.04 7.32 7.07 2bydA1 VAL 251 H -0.78 0.85 0.39 -0.55 8.24 8.15 2bydA1 VAL 251 HA -0.37 0.27 1.16 -0.75 4.13 4.44 2bydA1 VAL 251 HB -0.46 -0.00 0.04 -0.04 2.12 1.66 2bydA1 VAL 251 HG13 -0.23 0.01 -0.25 -0.04 0.97 0.46 2bydA1 VAL 251 HG23 -0.49 -0.04 -0.23 -0.04 0.95 0.15 2bydA1 ALA 252 H -0.20 0.70 0.32 -0.55 8.40 8.67 2bydA1 ALA 252 HA -0.09 0.27 0.93 -0.75 4.34 4.70 2bydA1 ALA 252 HB3 0.11 0.00 -0.18 -0.04 1.41 1.29 2bydA1 VAL 253 H 0.12 0.62 0.31 -0.55 8.24 8.74 2bydA1 VAL 253 HA 0.10 0.30 1.11 -0.75 4.13 4.88 2bydA1 VAL 253 HB 0.08 -0.09 0.15 -0.04 2.12 2.22 2bydA1 VAL 253 HG13 0.02 0.02 -0.16 -0.04 0.97 0.81 2bydA1 VAL 253 HG23 0.15 -0.01 -0.16 -0.04 0.95 0.89 2bydA1 ALA 254 H 0.15 0.67 0.26 -0.55 8.40 8.92 2bydA1 ALA 254 HA -0.03 0.20 0.89 -0.75 4.34 4.65 2bydA1 ALA 254 HB3 0.32 -0.01 -0.17 -0.04 1.41 1.50 2bydA1 LEU 255 H -0.01 0.55 0.30 -0.55 8.37 8.66 2bydA1 LEU 255 HA -0.04 0.47 1.08 -0.75 4.35 5.11 2bydA1 LEU 255 HB2 -0.10 -0.08 0.05 -0.04 1.64 1.47 2bydA1 LEU 255 HB3 -0.13 0.00 -0.13 -0.04 1.64 1.33 2bydA1 LEU 255 HG -0.02 -0.04 -0.63 -0.04 1.64 0.91 2bydA1 LEU 255 HD13 -0.05 -0.02 -0.23 -0.04 0.93 0.59 2bydA1 LEU 255 HD23 -0.08 0.03 -0.18 -0.04 0.89 0.61 2bydA1 ARG 256 H -0.51 0.64 0.28 -0.55 8.46 8.32 2bydA1 ARG 256 HA -0.88 0.35 1.20 -0.75 4.34 4.25 2bydA1 ARG 256 HB2 -3.30 -0.05 -0.06 -0.04 1.90 -1.55 2bydA1 ARG 256 HB3 -0.93 0.01 0.07 -0.04 1.80 0.92 2bydA1 ARG 256 HG2 -0.53 0.03 -0.22 -0.04 1.67 0.91 2bydA1 ARG 256 HG3 -0.95 0.02 0.00 -0.04 1.67 0.70 2bydA1 LYS 257 H -0.41 0.31 0.18 -0.55 8.42 7.95 2bydA1 LYS 257 HA -0.19 0.12 0.25 -0.75 4.32 3.74 2bydA1 LYS 257 HB2 -0.17 0.02 0.15 -0.04 1.87 1.82 2bydA1 LYS 257 HB3 -0.12 -0.00 0.07 -0.04 1.79 1.69 2bydA1 LYS 257 HG2 -0.10 -0.01 0.00 -0.04 1.46 1.30 2bydA1 LYS 257 HG3 -0.13 -0.01 -0.07 -0.04 1.46 1.21 2bydA1 LYS 257 HD2 -0.27 -0.04 0.08 -0.04 1.69 1.42 2bydA1 LYS 257 HD3 -0.15 0.04 -0.01 -0.04 1.68 1.52 2bydA1 GLN 276 HA -0.04 -0.00 0.20 -0.75 4.36 3.77 2bydA1 GLN 276 HB2 -0.02 0.01 0.07 -0.04 2.15 2.17 2bydA1 GLN 276 HB3 -0.03 -0.18 0.14 -0.04 2.02 1.91 2bydA1 ARG 277 H -0.04 0.04 0.06 -0.55 8.46 7.97 2bydA1 ARG 277 HA -0.13 0.30 0.44 -0.75 4.34 4.19 2bydA1 ARG 277 HB2 -0.04 -0.04 -0.06 -0.04 1.90 1.72 2bydA1 ARG 277 HB3 -0.07 -0.00 -0.00 -0.04 1.80 1.68 2bydA1 ARG 277 HG2 -0.04 -0.05 -0.11 -0.04 1.67 1.43 2bydA1 ARG 277 HG3 -0.03 -0.02 -0.12 -0.04 1.67 1.46 2bydA1 ARG 277 HD2 -0.10 0.03 -0.20 -0.04 3.22 2.91 2bydA1 ARG 277 HD3 -0.08 0.11 -0.51 -0.04 3.22 2.70 2bydA1 GLN 278 H -0.04 0.07 -0.07 -0.55 8.47 7.89 2bydA1 GLN 278 HA 0.03 0.03 0.48 -0.75 4.36 4.15 2bydA1 GLN 278 HB2 0.01 -0.03 0.06 -0.04 2.15 2.15 2bydA1 GLN 278 HB3 0.04 0.14 -0.02 -0.04 2.02 2.14 2bydA1 GLN 278 HG2 0.03 0.21 0.10 -0.04 2.40 2.70 2bydA1 GLN 278 HG3 -0.01 -0.14 0.04 -0.04 2.39 2.25 2bydA1 GLN 278 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.86 2bydA1 GLN 278 HE22 -0.02 -0.10 0.02 -0.04 7.69 7.54 2bydA1 PHE 279 H 0.27 0.06 0.11 -0.55 8.34 8.22 2bydA1 PHE 279 HA 0.07 0.26 0.46 -0.75 4.62 4.66 2bydA1 PHE 279 HB2 -0.02 -0.05 0.00 -0.04 3.15 3.05 2bydA1 PHE 279 HB3 0.03 -0.06 -0.24 -0.04 3.06 2.75 2bydA1 PHE 279 HD2 0.03 -0.05 -0.37 -0.04 7.28 6.85 2bydA1 PHE 279 HE2 -0.01 0.05 -0.14 -0.04 7.38 7.23 2bydA1 PHE 279 HZ -0.03 -0.01 -0.19 -0.04 7.32 7.05 2bydA1 THR 280 H 0.26 0.58 0.35 -0.55 8.28 8.93 2bydA1 THR 280 HA 0.11 0.09 0.80 -0.75 4.39 4.64 2bydA1 THR 280 HB 0.30 0.04 0.20 -0.04 4.32 4.82 2bydA1 THR 280 HG23 0.01 -0.02 -0.15 -0.04 1.22 1.01 2bydA1 ILE 281 H 0.07 0.18 0.11 -0.55 8.25 8.07 2bydA1 ILE 281 HA 0.13 0.17 0.69 -0.75 4.18 4.41 2bydA1 ILE 281 HB 0.05 -0.02 0.12 -0.04 1.89 2.00 2bydA1 ILE 281 HG12 0.07 0.05 -0.01 -0.04 1.49 1.55 2bydA1 ILE 281 HG13 0.07 -0.00 -0.03 -0.04 1.21 1.20 2bydA1 ILE 281 HG23 0.09 0.00 -0.11 -0.04 0.93 0.87 2bydA1 ILE 281 HD13 0.06 -0.01 -0.24 -0.04 0.88 0.66 2bydA1 LEU 282 H 0.10 0.78 0.48 -0.55 8.37 9.18 2bydA1 LEU 282 HA -0.06 0.11 0.81 -0.75 4.35 4.46 2bydA1 LEU 282 HB2 0.04 -0.01 0.03 -0.04 1.64 1.66 2bydA1 LEU 282 HB3 -0.16 -0.04 0.06 -0.04 1.64 1.45 2bydA1 LEU 282 HG -0.21 0.08 0.02 -0.04 1.64 1.49 2bydA1 LEU 282 HD13 -0.86 0.00 -0.11 -0.04 0.93 -0.08 2bydA1 LEU 282 HD23 -0.54 0.01 -0.16 -0.04 0.89 0.15 2bydA1 ASN 283 H -0.01 0.10 0.18 -0.55 8.53 8.24 2bydA1 ASN 283 HA 0.14 0.27 0.86 -0.75 4.76 5.28 2bydA1 ASN 283 HB2 0.09 -0.07 0.20 -0.04 2.88 3.07 2bydA1 ASN 283 HB3 0.03 0.13 0.03 -0.04 2.79 2.93 2bydA1 ASN 283 HD21 -0.00 0.06 0.02 -0.04 7.03 7.06 2bydA1 ASN 283 HD22 0.01 0.08 0.01 -0.04 7.74 7.81 2bydA1 PHE 284 H 0.26 0.19 0.12 -0.55 8.34 8.36 2bydA1 PHE 284 HA -0.29 0.14 0.34 -0.75 4.62 4.05 2bydA1 PHE 284 HB2 -0.24 0.03 0.07 -0.04 3.15 2.97 2bydA1 PHE 284 HB3 0.12 -0.02 0.07 -0.04 3.06 3.19 2bydA1 PHE 284 HD2 -0.22 -0.01 -0.08 -0.04 7.28 6.93 2bydA1 PHE 284 HE2 0.14 0.02 -0.06 -0.04 7.38 7.44 2bydA1 PHE 284 HZ 0.18 0.13 -0.01 -0.04 7.32 7.58 2bydA1 ASN 285 H 0.05 0.06 -0.15 -0.55 8.53 7.94 2bydA1 ASN 285 HA -0.25 0.14 0.41 -0.75 4.76 4.30 2bydA1 ASN 285 HB2 -0.05 -0.04 0.00 -0.04 2.88 2.75 2bydA1 ASN 285 HB3 -0.08 0.11 -0.03 -0.04 2.79 2.74 2bydA1 ASN 285 HD21 0.06 -0.00 -0.02 -0.04 7.03 7.03 2bydA1 ASN 285 HD22 -0.03 0.08 -0.01 -0.04 7.74 7.74 2bydA1 ASP 286 H -0.11 -0.03 -0.30 -0.55 8.40 7.42 2bydA1 ASP 286 HA -0.17 0.10 0.39 -0.75 4.63 4.20 2bydA1 ASP 286 HB2 -0.17 0.11 0.13 -0.04 2.71 2.74 2bydA1 ASP 286 HB3 -0.27 0.09 0.02 -0.04 2.70 2.50 2bydA1 LEU 287 H -0.26 0.33 -0.17 -0.55 8.37 7.72 2bydA1 LEU 287 HA -0.21 0.07 0.34 -0.75 4.35 3.79 2bydA1 LEU 287 HB2 -0.43 0.07 0.06 -0.04 1.64 1.30 2bydA1 LEU 287 HB3 -0.26 -0.00 -0.09 -0.04 1.64 1.25 2bydA1 LEU 287 HG -0.40 0.09 -0.14 -0.04 1.64 1.15 2bydA1 LEU 287 HD13 -1.18 -0.02 -0.11 -0.04 0.93 -0.41 2bydA1 LEU 287 HD23 -0.26 -0.01 -0.17 -0.04 0.89 0.41 2bydA1 MET 288 H -0.48 0.41 -0.31 -0.55 8.47 7.55 2bydA1 MET 288 HA -0.43 0.10 0.63 -0.75 4.52 4.06 2bydA1 MET 288 HB2 -0.53 0.02 0.10 -0.04 2.15 1.70 2bydA1 MET 288 HB3 -0.42 -0.02 0.11 -0.04 2.03 1.66 2bydA1 MET 288 HG2 -1.35 0.09 -0.01 -0.04 2.63 1.32 2bydA1 MET 288 HG3 -1.21 -0.11 -0.05 -0.04 2.56 1.15 2bydA1 MET 288 HE3 -0.18 0.01 -0.15 -0.04 2.10 1.74 2bydA1 SER 289 H -0.22 0.39 -0.52 -0.55 8.46 7.56 2bydA1 SER 289 HA -0.18 0.01 0.23 -0.75 4.49 3.79 2bydA1 SER 289 HB2 -0.10 -0.05 0.04 -0.04 3.95 3.79 2bydA1 SER 289 HB3 -0.14 -0.04 0.13 -0.04 3.93 3.84 2bydA1 SER 290 H -0.14 0.13 -0.15 -0.55 8.46 7.75 2bydA1 SER 290 HA -0.15 0.20 0.84 -0.75 4.49 4.63 2bydA1 SER 290 HB2 0.32 0.02 0.01 -0.04 3.95 4.26 2bydA1 SER 290 HB3 0.15 -0.05 0.14 -0.04 3.93 4.13 2bydA1 ALA 291 H -0.69 0.27 -0.46 -0.55 8.40 6.98 2bydA1 ALA 291 HA -3.59 0.05 0.27 -0.75 4.34 0.31 2bydA1 ALA 291 HB3 -0.91 0.02 0.03 -0.04 1.41 0.52 2bydA1 VAL 292 H -1.38 0.33 0.19 -0.55 8.24 6.82 2bydA1 VAL 292 HA -0.29 0.09 0.52 -0.75 4.13 3.69 2bydA1 VAL 292 HB -0.25 0.08 -0.11 -0.04 2.12 1.80 2bydA1 VAL 292 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.84 2bydA1 VAL 292 HG23 -0.08 0.02 0.03 -0.04 0.95 0.88 2bydA1 PRO 293 HA -0.01 0.09 0.32 -0.51 4.44 4.32 2bydA1 PRO 293 HB2 -0.02 0.08 -0.10 -0.04 2.28 2.19 2bydA1 PRO 293 HB3 -0.04 -0.02 0.04 -0.04 2.02 1.95 2bydA1 PRO 293 HG2 -0.04 0.03 0.03 -0.04 2.03 2.01 2bydA1 PRO 293 HG3 -0.05 -0.02 0.03 -0.04 2.03 1.94 2bydA1 PRO 293 HD2 -0.10 0.09 0.18 -0.04 3.68 3.80 2bydA1 PRO 293 HD3 -0.12 0.09 0.06 -0.04 3.65 3.64 2bydA1 MET 294 H 0.04 0.78 0.37 -0.55 8.47 9.11 2bydA1 MET 294 HA 0.05 0.09 0.87 -0.75 4.52 4.78 2bydA1 MET 294 HB2 0.08 0.22 0.09 -0.04 2.15 2.50 2bydA1 MET 294 HB3 0.06 -0.10 0.06 -0.04 2.03 2.01 2bydA1 MET 294 HG2 0.14 0.00 -0.24 -0.04 2.63 2.50 2bydA1 MET 294 HG3 0.25 0.14 -0.20 -0.04 2.56 2.71 2bydA1 MET 294 HE3 0.07 0.01 -0.32 -0.04 2.10 1.81 2bydA1 THR 295 H -0.00 0.28 0.34 -0.55 8.28 8.35 2bydA1 THR 295 HA -0.00 0.16 0.88 -0.75 4.39 4.67 2bydA1 THR 295 HB -0.03 0.02 0.09 -0.04 4.32 4.36 2bydA1 THR 295 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.06 2bydA1 PRO 296 HA -0.01 0.02 0.56 -0.51 4.44 4.49 2bydA1 PRO 296 HB2 -0.00 0.07 -0.04 -0.04 2.28 2.27 2bydA1 PRO 296 HB3 -0.00 -0.02 0.11 -0.04 2.02 2.07 2bydA1 PRO 296 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 2bydA1 PRO 296 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 2bydA1 PRO 296 HD2 -0.01 0.08 0.19 -0.04 3.68 3.90 2bydA1 PRO 296 HD3 -0.00 0.18 0.16 -0.04 3.65 3.95 2bydA1 GLU 297 H -0.01 0.04 0.14 -0.55 8.60 8.22 2bydA1 GLU 297 HA -0.03 0.11 0.39 -0.75 4.29 4.00 2bydA1 GLU 297 HB2 -0.02 0.02 0.11 -0.04 2.09 2.15 2bydA1 GLU 297 HB3 -0.00 -0.02 0.05 -0.04 1.99 1.97 2bydA1 GLU 297 HG2 0.00 -0.04 -0.18 -0.04 2.34 2.09 2bydA1 GLU 297 HG3 -0.02 0.06 -0.06 -0.04 2.34 2.27 2bydA1 ASP 298 H -0.01 0.16 0.07 -0.55 8.40 8.07 2bydA1 ASP 298 HA 0.06 0.22 0.85 -0.75 4.63 5.01 2bydA1 ASP 298 HB2 -0.04 0.18 -0.12 -0.04 2.71 2.70 2bydA1 ASP 298 HB3 -0.10 -0.01 0.13 -0.04 2.70 2.69 2bydA1 PRO 299 HA 0.19 0.05 0.29 -0.51 4.44 4.46 2bydA1 PRO 299 HB2 0.12 0.06 -0.01 -0.04 2.28 2.41 2bydA1 PRO 299 HB3 0.08 0.01 0.04 -0.04 2.02 2.11 2bydA1 PRO 299 HG2 0.09 0.05 -0.00 -0.04 2.03 2.12 2bydA1 PRO 299 HG3 0.06 0.06 0.01 -0.04 2.03 2.12 2bydA1 PRO 299 HD2 0.08 0.16 0.17 -0.04 3.68 4.05 2bydA1 PRO 299 HD3 0.06 0.19 -0.07 -0.04 3.65 3.78 2bydA1 SER 300 H 0.20 0.11 -0.38 -0.55 8.46 7.83 2bydA1 SER 300 HA 0.11 0.17 0.61 -0.75 4.49 4.62 2bydA1 SER 300 HB2 0.04 0.05 0.10 -0.04 3.95 4.10 2bydA1 SER 300 HB3 0.11 -0.03 0.05 -0.04 3.93 4.01 2bydA1 PHE 301 H 0.49 0.43 -0.32 -0.55 8.34 8.38 2bydA1 PHE 301 HA 0.21 0.20 0.75 -0.75 4.62 5.02 2bydA1 PHE 301 HB2 0.20 0.14 0.09 -0.04 3.15 3.55 2bydA1 PHE 301 HB3 0.48 -0.07 0.11 -0.04 3.06 3.54 2bydA1 PHE 301 HD2 0.26 -0.09 -0.15 -0.04 7.28 7.25 2bydA1 PHE 301 HE2 0.15 0.03 -0.07 -0.04 7.38 7.44 2bydA1 PHE 301 HZ 0.10 0.01 -0.17 -0.04 7.32 7.21 2bydA1 TRP 302 H 0.40 0.43 -0.39 -0.55 7.97 7.86 2bydA1 TRP 302 HA 0.25 0.09 0.84 -0.75 4.62 5.05 2bydA1 TRP 302 HB2 0.22 -0.05 -0.02 -0.04 3.23 3.34 2bydA1 TRP 302 HB3 0.12 0.16 0.08 -0.04 3.23 3.55 2bydA1 TRP 302 HD1 0.06 0.05 -0.08 -0.04 7.22 7.21 2bydA1 TRP 302 HE1 0.04 0.00 0.01 -0.04 10.20 10.21 2bydA1 TRP 302 HE3 0.38 0.15 0.09 -0.04 7.59 8.17 2bydA1 TRP 302 HZ2 -0.00 0.00 0.03 -0.04 7.44 7.43 2bydA1 TRP 302 HZ3 -0.06 0.05 -0.03 -0.04 7.13 7.05 2bydA1 TRP 302 HH2 -0.06 0.09 -0.07 -0.04 7.19 7.11 2bydA1 ASP 303 H -0.97 0.10 0.10 -0.55 8.40 7.08 2bydA1 ASP 303 HA -0.44 -0.01 0.32 -0.75 4.63 3.75 2bydA1 ASP 303 HB2 -0.04 0.17 -0.29 -0.04 2.71 2.51 2bydA1 ASP 303 HB3 -0.11 0.03 0.22 -0.04 2.70 2.79 2bydA1 CYS 304 H -0.38 0.01 -0.38 -0.55 8.50 7.20 2bydA1 CYS 304 HA -0.32 0.21 0.86 -0.75 4.58 4.58 2bydA1 CYS 304 HB2 -0.51 0.01 0.12 -0.04 2.97 2.55 2bydA1 CYS 304 HB3 -0.32 0.13 -0.12 -0.04 2.97 2.62 2bydA1 PHE 305 H -0.39 -0.03 -0.07 -0.55 8.34 7.30 2bydA1 PHE 305 HA -0.32 0.40 0.91 -0.75 4.62 4.86 2bydA1 PHE 305 HB2 -0.63 -0.12 -0.01 -0.04 3.15 2.34 2bydA1 PHE 305 HB3 -0.44 -0.09 -0.16 -0.04 3.06 2.33 2bydA1 PHE 305 HD2 -0.22 -0.00 -0.28 -0.04 7.28 6.74 2bydA1 PHE 305 HE2 0.26 0.14 -0.09 -0.04 7.38 7.65 2bydA1 PHE 305 HZ 0.23 0.01 -0.17 -0.04 7.32 7.35 2bydA1 CYS 306 H -0.38 0.80 0.38 -0.55 8.50 8.75 2bydA1 CYS 306 HA -0.33 0.13 0.68 -0.75 4.58 4.31 2bydA1 CYS 306 HB2 -1.34 -0.05 -0.03 -0.04 2.97 1.51 2bydA1 CYS 306 HB3 -0.49 -0.02 0.01 -0.04 2.97 2.44 2bydA1 PHE 307 H 0.05 0.29 0.21 -0.55 8.34 8.33 2bydA1 PHE 307 HA 0.09 0.05 0.85 -0.75 4.62 4.86 2bydA1 PHE 307 HB2 -0.03 0.03 0.12 -0.04 3.15 3.23 2bydA1 PHE 307 HB3 -0.03 -0.05 0.10 -0.04 3.06 3.05 2bydA1 PHE 307 HD2 -0.11 -0.03 0.03 -0.04 7.28 7.13 2bydA1 PHE 307 HE2 -0.27 0.03 -0.01 -0.04 7.38 7.08 2bydA1 PHE 307 HZ -0.45 -0.03 -0.01 -0.04 7.32 6.79 2bydA1 THR 308 H 0.21 0.17 0.15 -0.55 8.28 8.26 2bydA1 THR 308 HA 0.17 0.12 0.35 -0.75 4.39 4.27 2bydA1 THR 308 HB -0.03 0.10 0.10 -0.04 4.32 4.45 2bydA1 THR 308 HG23 -0.21 -0.00 0.05 -0.04 1.22 1.02 2bydA1 GLU 309 H 0.12 -0.01 -0.33 -0.55 8.60 7.83 2bydA1 GLU 309 HA 0.02 0.13 0.46 -0.75 4.29 4.16 2bydA1 GLU 309 HB2 0.00 -0.05 -0.00 -0.04 2.09 2.00 2bydA1 GLU 309 HB3 -0.01 0.06 0.01 -0.04 1.99 2.00 2bydA1 GLU 309 HG2 -0.04 0.03 0.02 -0.04 2.34 2.31 2bydA1 GLU 309 HG3 -0.01 0.04 0.03 -0.04 2.34 2.36 2bydA1 GLU 310 H 0.12 0.30 -0.30 -0.55 8.60 8.17 2bydA1 GLU 310 HA 0.04 0.19 0.79 -0.75 4.29 4.54 2bydA1 GLU 310 HB2 0.04 0.01 0.16 -0.04 2.09 2.27 2bydA1 GLU 310 HB3 0.06 -0.06 0.05 -0.04 1.99 2.00 2bydA1 GLU 310 HG2 0.14 0.39 0.17 -0.04 2.34 2.99 2bydA1 GLU 310 HG3 0.06 -0.00 -0.03 -0.04 2.34 2.33 2bydA1 ILE 311 H 0.07 0.35 -0.31 -0.55 8.25 7.81 2bydA1 ILE 311 HA 0.05 0.20 0.87 -0.75 4.18 4.54 2bydA1 ILE 311 HB 0.07 0.08 0.05 -0.04 1.89 2.05 2bydA1 ILE 311 HG12 0.14 -0.09 0.02 -0.04 1.49 1.52 2bydA1 ILE 311 HG13 0.04 0.05 -0.31 -0.04 1.21 0.95 2bydA1 ILE 311 HG23 0.13 -0.02 -0.16 -0.04 0.93 0.84 2bydA1 ILE 311 HD13 0.08 -0.02 -0.04 -0.04 0.88 0.85 2bydA1 PRO 312 HA 0.01 0.12 0.77 -0.51 4.44 4.83 2bydA1 PRO 312 HB2 0.01 0.03 -0.09 -0.04 2.28 2.19 2bydA1 PRO 312 HB3 0.01 0.04 0.07 -0.04 2.02 2.09 2bydA1 PRO 312 HG2 0.02 -0.01 0.07 -0.04 2.03 2.06 2bydA1 PRO 312 HG3 0.02 0.05 0.06 -0.04 2.03 2.11 2bydA1 PRO 312 HD2 0.03 0.06 0.22 -0.04 3.68 3.95 2bydA1 PRO 312 HD3 0.03 0.17 0.15 -0.04 3.65 3.96 2bydA1 ILE 313 H 0.00 0.16 0.11 -0.55 8.25 7.97 2bydA1 ILE 313 HA -0.01 -0.01 0.50 -0.75 4.18 3.91 2bydA1 ILE 313 HB -0.01 -0.01 0.13 -0.04 1.89 1.96 2bydA1 ILE 313 HG12 -0.04 0.05 -0.08 -0.04 1.49 1.37 2bydA1 ILE 313 HG13 -0.01 0.10 -0.01 -0.04 1.21 1.25 2bydA1 ILE 313 HG23 -0.01 -0.02 -0.22 -0.04 0.93 0.63 2bydA1 ILE 313 HD13 -0.03 -0.03 0.00 -0.04 0.88 0.79 2bydA1 ARG 314 H -0.00 0.03 0.10 -0.55 8.46 8.04 2bydA1 ARG 314 HA 0.02 0.24 0.72 -0.75 4.34 4.56 2bydA1 ARG 314 HB2 0.02 0.00 -0.06 -0.04 1.90 1.82 2bydA1 ARG 314 HB3 0.02 -0.04 0.09 -0.04 1.80 1.83 2bydA1 ARG 314 HG2 0.01 0.17 -0.45 -0.04 1.67 1.36 2bydA1 ARG 314 HG3 0.01 0.06 -0.78 -0.04 1.67 0.92 2bydA1 ARG 314 HD2 0.01 -0.01 -0.11 -0.04 3.22 3.07 2bydA1 ARG 314 HD3 0.02 0.01 -0.08 -0.04 3.22 3.13 2bydA1 ASN 315 H 0.02 0.17 0.13 -0.55 8.53 8.31 2bydA1 ASN 315 HA 0.03 0.31 0.39 -0.75 4.76 4.73 2bydA1 GLY 316 H 0.02 0.56 0.60 -0.55 8.43 9.06 2bydA1 GLY 316 HA2 0.03 0.11 0.59 -0.51 4.01 4.23 2bydA1 GLY 316 HA3 0.02 -0.05 0.51 -0.51 4.01 3.99 2bydA1 THR 317 H -0.01 0.15 0.11 -0.55 8.28 7.98 2bydA1 THR 317 HA -0.02 0.22 0.56 -0.75 4.39 4.41 2bydA1 THR 317 HB -0.06 -0.03 0.12 -0.04 4.32 4.32 2bydA1 THR 317 HG23 -0.03 0.00 0.09 -0.04 1.22 1.24 2bydA1 LYS 318 H -0.02 0.26 -0.01 -0.55 8.42 8.09 2bydA1 LYS 318 HA -0.08 0.19 0.45 -0.75 4.32 4.12