============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. HIS 12 0.900 -44.271 26.724 32.469 -99.200 -91.000 TRP 14 1.040 -47.251 24.024 28.288 -99.200 -91.000 TRP6 14 1.020 -47.494 26.246 27.556 -99.200 -91.000 HIS 25 0.900 -43.212 6.717 37.836 -99.200 -91.000 TRP 35 1.040 -54.979 10.948 22.792 -99.200 -91.000 TRP6 35 1.020 -54.302 8.699 22.934 -99.200 -91.000 HIS 41 0.900 -37.576 7.826 31.392 -99.200 -91.000 TYR 47 0.840 -49.257 5.908 32.966 -99.200 -91.000 HIS 50 0.900 -51.638 18.485 39.739 -99.200 -91.000 PHE 70 1.000 -52.402 2.888 23.484 -99.200 -91.000 HIS 72 0.900 -41.334 5.515 18.217 -99.200 -91.000 TYR 75 0.840 -38.080 3.240 26.082 -99.200 -91.000 HIS 80 0.900 -33.058 5.734 28.950 -99.200 -91.000 TRP 120 1.040 -44.918 20.257 40.154 -99.200 -91.000 TRP6 120 1.020 -46.219 19.884 38.217 -99.200 -91.000 PHE 130 1.000 -38.657 14.351 44.701 -99.200 -91.000 TYR 151 0.840 -24.267 13.465 27.763 -99.200 -91.000 TRP 192 1.040 -30.740 10.068 27.907 -99.200 -91.000 TRP6 192 1.020 -28.411 10.398 27.685 -99.200 -91.000 PHE 195 1.000 -27.407 9.792 41.196 -99.200 -91.000 TYR 206 0.840 -34.167 18.464 27.433 -99.200 -91.000 PHE 212 1.000 -39.577 10.579 17.976 -99.200 -91.000 TRP 215 1.040 -45.588 6.572 17.238 -99.200 -91.000 TRP6 215 1.020 -45.747 7.411 19.436 -99.200 -91.000 HIS 222 0.900 -54.233 2.715 20.038 -99.200 -91.000 HIS 223 0.900 -61.037 6.626 18.922 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3bsqA1 ILE 16 HA 0.03 -0.13 0.08 -0.75 4.18 3.40 3bsqA1 ILE 16 HB -0.02 0.01 -0.21 -0.04 1.89 1.62 3bsqA1 ILE 16 HG12 -0.03 0.04 -0.37 -0.04 1.49 1.08 3bsqA1 ILE 16 HG13 0.02 -0.03 -0.36 -0.04 1.21 0.79 3bsqA1 ILE 16 HG23 -0.00 -0.04 -0.55 -0.04 0.93 0.29 3bsqA1 ILE 16 HD13 -0.01 -0.02 -0.31 -0.04 0.88 0.50 3bsqA1 ILE 17 H 0.02 0.73 0.16 -0.55 8.25 8.61 3bsqA1 ILE 17 HA 0.01 0.25 0.89 -0.75 4.18 4.58 3bsqA1 ILE 17 HB 0.02 -0.32 0.11 -0.04 1.89 1.66 3bsqA1 ILE 17 HG12 0.03 -0.02 -0.36 -0.04 1.49 1.10 3bsqA1 ILE 17 HG13 0.02 0.05 -0.27 -0.04 1.21 0.98 3bsqA1 ILE 17 HG23 0.00 0.07 0.01 -0.04 0.93 0.97 3bsqA1 ILE 17 HD13 0.01 0.01 -0.52 -0.04 0.88 0.35 3bsqA1 ASP 18 H 0.00 0.28 0.20 -0.55 8.40 8.33 3bsqA1 ASP 18 HA -0.00 0.04 0.35 -0.75 4.63 4.26 3bsqA1 ASP 18 HB2 0.00 0.10 -0.31 -0.04 2.71 2.46 3bsqA1 ASP 18 HB3 0.00 0.03 0.06 -0.04 2.70 2.75 3bsqA1 GLY 19 H -0.00 0.08 -0.30 -0.55 8.43 7.67 3bsqA1 GLY 19 HA2 -0.00 0.12 0.78 -0.51 4.01 4.39 3bsqA1 GLY 19 HA3 -0.01 0.01 0.11 -0.51 4.01 3.61 3bsqA1 ALA 20 H -0.02 0.70 0.37 -0.55 8.40 8.91 3bsqA1 ALA 20 HA -0.01 0.16 0.81 -0.75 4.34 4.55 3bsqA1 ALA 20 HB3 -0.01 0.00 -0.07 -0.04 1.41 1.29 3bsqA1 PRO 21 HA -0.05 0.17 0.58 -0.51 4.44 4.63 3bsqA1 PRO 21 HB2 -0.01 0.02 0.04 -0.04 2.28 2.28 3bsqA1 PRO 21 HB3 -0.01 0.01 0.10 -0.04 2.02 2.09 3bsqA1 PRO 21 HG2 -0.00 -0.01 0.10 -0.04 2.03 2.08 3bsqA1 PRO 21 HG3 0.00 0.02 0.09 -0.04 2.03 2.10 3bsqA1 PRO 21 HD2 -0.01 0.08 0.22 -0.04 3.68 3.93 3bsqA1 PRO 21 HD3 -0.01 0.15 0.16 -0.04 3.65 3.91 3bsqA1 CYS 22 H -0.12 0.37 0.31 -0.55 8.50 8.51 3bsqA1 CYS 22 HA -0.06 -0.01 0.37 -0.75 4.58 4.13 3bsqA1 CYS 22 HB2 -0.24 0.17 -0.12 -0.04 2.97 2.74 3bsqA1 CYS 22 HB3 -0.17 -0.03 -0.30 -0.04 2.97 2.43 3bsqA1 ALA 23 H 0.01 0.08 0.07 -0.55 8.40 8.02 3bsqA1 ALA 23 HA -0.00 0.06 0.34 -0.75 4.34 3.98 3bsqA1 ALA 23 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 3bsqA1 ARG 24 H -0.00 0.10 0.13 -0.55 8.46 8.14 3bsqA1 ARG 24 HA -0.00 -0.00 0.29 -0.75 4.34 3.87 3bsqA1 ARG 24 HB2 -0.00 -0.01 0.10 -0.04 1.90 1.95 3bsqA1 ARG 24 HB3 -0.00 0.04 -0.08 -0.04 1.80 1.71 3bsqA1 ARG 24 HG2 0.00 0.02 0.09 -0.04 1.67 1.74 3bsqA1 ARG 24 HG3 0.00 0.00 0.03 -0.04 1.67 1.67 3bsqA1 ARG 24 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 3bsqA1 ARG 24 HD3 0.01 0.02 0.05 -0.04 3.22 3.25 3bsqA1 GLY 25 H -0.02 0.09 0.10 -0.55 8.43 8.06 3bsqA1 GLY 25 HA2 -0.07 -0.02 0.29 -0.51 4.01 3.71 3bsqA1 GLY 25 HA3 -0.04 0.08 0.28 -0.51 4.01 3.81 3bsqA1 SER 26 H -0.03 0.39 -0.38 -0.55 8.46 7.89 3bsqA1 SER 26 HA -0.16 0.20 0.88 -0.75 4.49 4.64 3bsqA1 SER 26 HB2 -0.08 -0.07 0.12 -0.04 3.95 3.88 3bsqA1 SER 26 HB3 -0.02 0.04 -0.03 -0.04 3.93 3.88 3bsqA1 HIS 27 H -0.21 0.00 -0.33 -0.55 8.41 7.33 3bsqA1 HIS 27 HA -1.44 0.20 0.78 -0.75 4.63 3.41 3bsqA1 HIS 27 HB2 -0.30 -0.03 0.04 -0.04 3.26 2.93 3bsqA1 HIS 27 HB3 -0.42 -0.04 0.18 -0.04 3.20 2.88 3bsqA1 HIS 27 HD2 0.07 -0.03 -0.04 -0.04 6.97 6.93 3bsqA1 HIS 27 HE1 -0.01 -0.02 -0.13 -0.04 7.75 7.54 3bsqA1 PRO 28 HA -0.17 0.21 0.18 -0.51 4.44 4.15 3bsqA1 PRO 28 HB2 -0.05 -0.12 -0.36 -0.04 2.28 1.71 3bsqA1 PRO 28 HB3 -0.12 0.07 -0.31 -0.04 2.02 1.62 3bsqA1 PRO 28 HG2 -0.11 0.02 -0.17 -0.04 2.03 1.73 3bsqA1 PRO 28 HG3 -0.19 0.18 -0.12 -0.04 2.03 1.86 3bsqA1 PRO 28 HD2 -1.87 0.10 -0.14 -0.04 3.68 1.73 3bsqA1 PRO 28 HD3 -0.69 0.14 -0.54 -0.04 3.65 2.52 3bsqA1 TRP 29 H -1.03 0.03 -0.49 -0.55 7.97 5.93 3bsqA1 TRP 29 HA 0.05 0.36 0.79 -0.75 4.62 5.06 3bsqA1 TRP 29 HB2 0.04 -0.11 0.10 -0.04 3.23 3.22 3bsqA1 TRP 29 HB3 0.02 0.11 -0.23 -0.04 3.23 3.09 3bsqA1 TRP 29 HD1 0.06 0.03 -0.22 -0.04 7.22 7.05 3bsqA1 TRP 29 HE1 0.01 0.01 -0.04 -0.04 10.20 10.14 3bsqA1 TRP 29 HE3 -0.01 0.08 -0.19 -0.04 7.59 7.44 3bsqA1 TRP 29 HZ2 -0.31 -0.00 -0.01 -0.04 7.44 7.08 3bsqA1 TRP 29 HZ3 -0.05 0.02 -0.05 -0.04 7.13 7.01 3bsqA1 TRP 29 HH2 -0.13 0.01 -0.01 -0.04 7.19 7.01 3bsqA1 GLN 30 H -0.21 0.38 -0.11 -0.55 8.47 7.99 3bsqA1 GLN 30 HA 0.28 0.17 0.69 -0.75 4.36 4.75 3bsqA1 GLN 30 HB2 0.11 -0.09 0.14 -0.04 2.15 2.28 3bsqA1 GLN 30 HB3 -0.05 0.16 0.23 -0.04 2.02 2.32 3bsqA1 GLN 30 HG2 -0.31 -0.12 -0.06 -0.04 2.40 1.87 3bsqA1 GLN 30 HG3 0.25 0.17 -0.24 -0.04 2.39 2.53 3bsqA1 GLN 30 HE21 0.03 0.03 0.17 -0.04 6.97 7.15 3bsqA1 GLN 30 HE22 0.23 0.23 0.21 -0.04 7.69 8.32 3bsqA1 VAL 31 H 0.26 0.52 0.35 -0.55 8.24 8.82 3bsqA1 VAL 31 HA 0.27 0.26 1.02 -0.75 4.13 4.93 3bsqA1 VAL 31 HB 0.12 0.07 0.02 -0.04 2.12 2.28 3bsqA1 VAL 31 HG13 0.11 0.01 -0.30 -0.04 0.97 0.75 3bsqA1 VAL 31 HG23 0.13 -0.02 -0.46 -0.04 0.95 0.57 3bsqA1 ALA 32 H 0.18 0.63 0.36 -0.55 8.40 9.02 3bsqA1 ALA 32 HA 0.21 0.21 0.96 -0.75 4.34 4.97 3bsqA1 ALA 32 HB3 -0.38 -0.01 0.02 -0.04 1.41 0.99 3bsqA1 LEU 33 H 0.10 0.78 0.26 -0.55 8.37 8.96 3bsqA1 LEU 33 HA 0.09 0.20 0.92 -0.75 4.35 4.79 3bsqA1 LEU 33 HB2 0.15 -0.04 0.12 -0.04 1.64 1.84 3bsqA1 LEU 33 HB3 0.25 -0.01 -0.07 -0.04 1.64 1.77 3bsqA1 LEU 33 HG 0.08 0.07 -0.34 -0.04 1.64 1.40 3bsqA1 LEU 33 HD13 0.01 -0.01 -0.20 -0.04 0.93 0.69 3bsqA1 LEU 33 HD23 0.00 -0.01 -0.29 -0.04 0.89 0.55 3bsqA1 LEU 34 H 0.04 0.70 0.34 -0.55 8.37 8.91 3bsqA1 LEU 34 HA -0.01 0.20 0.97 -0.75 4.35 4.75 3bsqA1 LEU 34 HB2 -0.04 -0.05 -0.05 -0.04 1.64 1.46 3bsqA1 LEU 34 HB3 -0.07 0.03 -0.31 -0.04 1.64 1.24 3bsqA1 LEU 34 HG -0.09 -0.08 -0.43 -0.04 1.64 1.00 3bsqA1 LEU 34 HD13 -0.11 -0.00 -0.20 -0.04 0.93 0.58 3bsqA1 LEU 34 HD23 -0.22 0.01 -0.32 -0.04 0.89 0.32 3bsqA1 SER 35 H -0.05 0.69 0.17 -0.55 8.46 8.73 3bsqA1 SER 35 HA -0.10 0.09 0.67 -0.75 4.49 4.39 3bsqA1 SER 35 HB2 -0.27 0.07 -0.04 -0.04 3.95 3.67 3bsqA1 SER 35 HB3 -0.17 0.02 0.03 -0.04 3.93 3.76 3bsqA1 GLY 36 H -0.08 0.12 0.08 -0.55 8.43 8.01 3bsqA1 GLY 36 HA2 -0.05 0.04 0.32 -0.51 4.01 3.81 3bsqA1 GLY 36 HA3 -0.05 0.04 0.66 -0.51 4.01 4.15 3bsqA1 ASN 37 H -0.05 0.12 0.09 -0.55 8.53 8.14 3bsqA1 ASN 37 HA -0.07 0.21 0.43 -0.75 4.76 4.57 3bsqA1 ASN 37 HB2 -0.05 -0.05 0.00 -0.04 2.88 2.74 3bsqA1 ASN 37 HB3 -0.07 0.02 0.14 -0.04 2.79 2.84 3bsqA1 ASN 37 HD21 -0.04 -0.01 -0.08 -0.04 7.03 6.86 3bsqA1 ASN 37 HD22 -0.04 -0.03 -0.07 -0.04 7.74 7.56 3bsqA1 GLN 38 H -0.07 0.65 0.11 -0.55 8.47 8.61 3bsqA1 GLN 38 HA -0.11 0.08 0.68 -0.75 4.36 4.25 3bsqA1 GLN 38 HB2 -0.05 -0.11 0.17 -0.04 2.15 2.11 3bsqA1 GLN 38 HB3 -0.05 0.05 0.04 -0.04 2.02 2.02 3bsqA1 GLN 38 HG2 -0.05 0.00 0.03 -0.04 2.40 2.34 3bsqA1 GLN 38 HG3 -0.14 0.05 0.10 -0.04 2.39 2.36 3bsqA1 GLN 38 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.90 3bsqA1 GLN 38 HE22 -0.07 0.04 0.04 -0.04 7.69 7.65 3bsqA1 LEU 39 H -0.20 0.13 0.15 -0.55 8.37 7.89 3bsqA1 LEU 39 HA -0.12 0.05 0.54 -0.75 4.35 4.06 3bsqA1 LEU 39 HB2 -0.23 0.03 0.08 -0.04 1.64 1.48 3bsqA1 LEU 39 HB3 -0.34 -0.03 0.11 -0.04 1.64 1.34 3bsqA1 LEU 39 HG -0.06 0.00 -0.42 -0.04 1.64 1.13 3bsqA1 LEU 39 HD13 -0.02 0.01 -0.05 -0.04 0.93 0.83 3bsqA1 LEU 39 HD23 -0.02 0.01 -0.19 -0.04 0.89 0.64 3bsqA1 HIS 40 H 0.06 0.52 0.44 -0.55 8.41 8.88 3bsqA1 HIS 40 HA -0.03 0.12 0.96 -0.75 4.63 4.92 3bsqA1 HIS 40 HB2 -0.03 -0.08 -0.06 -0.04 3.26 3.06 3bsqA1 HIS 40 HB3 0.01 0.07 0.01 -0.04 3.20 3.25 3bsqA1 HIS 40 HD2 -0.01 -0.03 0.03 -0.04 6.97 6.92 3bsqA1 HIS 40 HE1 0.02 0.18 -0.12 -0.04 7.75 7.78 3bsqA1 CYS 41 H 0.09 0.43 0.40 -0.55 8.50 8.88 3bsqA1 CYS 41 HA 0.01 0.05 0.65 -0.75 4.58 4.54 3bsqA1 CYS 41 HB2 0.10 -0.07 -0.03 -0.04 2.97 2.93 3bsqA1 CYS 41 HB3 0.03 0.22 0.10 -0.04 2.97 3.28 3bsqA1 GLY 42 H 0.10 0.47 0.04 -0.55 8.43 8.49 3bsqA1 GLY 42 HA2 0.26 0.15 0.95 -0.51 4.01 4.85 3bsqA1 GLY 42 HA3 0.18 -0.01 0.38 -0.51 4.01 4.06 3bsqA1 GLY 43 H 0.20 0.28 0.31 -0.55 8.43 8.67 3bsqA1 GLY 43 HA2 0.10 0.31 0.61 -0.51 4.01 4.52 3bsqA1 GLY 43 HA3 0.11 -0.02 0.33 -0.51 4.01 3.92 3bsqA1 VAL 44 H 0.11 0.76 0.44 -0.55 8.24 9.00 3bsqA1 VAL 44 HA 0.23 0.29 1.07 -0.75 4.13 4.96 3bsqA1 VAL 44 HB 0.10 -0.03 -0.12 -0.04 2.12 2.03 3bsqA1 VAL 44 HG13 0.23 -0.01 -0.04 -0.04 0.97 1.11 3bsqA1 VAL 44 HG23 0.08 -0.01 -0.02 -0.04 0.95 0.96 3bsqA1 LEU 45 H 0.22 0.67 0.32 -0.55 8.37 9.03 3bsqA1 LEU 45 HA 0.12 0.19 0.81 -0.75 4.35 4.72 3bsqA1 LEU 45 HB2 0.13 0.04 0.03 -0.04 1.64 1.79 3bsqA1 LEU 45 HB3 0.17 0.08 0.23 -0.04 1.64 2.07 3bsqA1 LEU 45 HG 0.10 -0.11 -0.31 -0.04 1.64 1.29 3bsqA1 LEU 45 HD13 0.07 0.03 -0.15 -0.04 0.93 0.84 3bsqA1 LEU 45 HD23 0.08 -0.01 -0.31 -0.04 0.89 0.60 3bsqA1 VAL 46 H 0.14 0.57 0.39 -0.55 8.24 8.78 3bsqA1 VAL 46 HA 0.06 0.06 0.77 -0.75 4.13 4.27 3bsqA1 VAL 46 HB 0.03 -0.02 0.03 -0.04 2.12 2.12 3bsqA1 VAL 46 HG13 0.05 0.01 -0.07 -0.04 0.97 0.92 3bsqA1 VAL 46 HG23 0.12 0.03 -0.14 -0.04 0.95 0.91 3bsqA1 ASN 47 H 0.17 0.39 0.24 -0.55 8.53 8.78 3bsqA1 ASN 47 HA 0.09 0.12 0.16 -0.75 4.76 4.38 3bsqA1 ASN 47 HB2 0.09 -0.09 0.24 -0.04 2.88 3.08 3bsqA1 ASN 47 HB3 0.09 0.26 0.13 -0.04 2.79 3.22 3bsqA1 ASN 47 HD21 0.32 0.11 -0.07 -0.04 7.03 7.35 3bsqA1 ASN 47 HD22 0.13 -0.05 0.03 -0.04 7.74 7.82 3bsqA1 GLU 48 H 0.08 0.19 0.15 -0.55 8.60 8.46 3bsqA1 GLU 48 HA 0.03 0.09 0.25 -0.75 4.29 3.91 3bsqA1 GLU 48 HB2 0.03 0.01 0.14 -0.04 2.09 2.23 3bsqA1 GLU 48 HB3 0.01 -0.06 0.19 -0.04 1.99 2.09 3bsqA1 GLU 48 HG2 0.02 0.06 0.12 -0.04 2.34 2.50 3bsqA1 GLU 48 HG3 0.03 0.02 0.10 -0.04 2.34 2.45 3bsqA1 ARG 49 H 0.10 -0.02 -0.49 -0.55 8.46 7.50 3bsqA1 ARG 49 HA -0.20 0.30 1.01 -0.75 4.34 4.70 3bsqA1 ARG 49 HB2 -0.06 -0.05 0.00 -0.04 1.90 1.74 3bsqA1 ARG 49 HB3 -0.80 0.03 0.09 -0.04 1.80 1.08 3bsqA1 ARG 49 HG2 -0.09 -0.07 -0.27 -0.04 1.67 1.20 3bsqA1 ARG 49 HG3 -0.08 -0.03 -0.05 -0.04 1.67 1.46 3bsqA1 ARG 49 HD2 -0.26 -0.05 -0.00 -0.04 3.22 2.87 3bsqA1 ARG 49 HD3 -0.32 0.09 0.06 -0.04 3.22 3.01 3bsqA1 TRP 50 H 0.14 0.49 0.03 -0.55 7.97 8.08 3bsqA1 TRP 50 HA -0.02 0.50 1.17 -0.75 4.62 5.52 3bsqA1 TRP 50 HB2 -0.02 -0.16 -0.05 -0.04 3.23 2.96 3bsqA1 TRP 50 HB3 -0.02 0.03 -0.14 -0.04 3.23 3.07 3bsqA1 TRP 50 HD1 -0.04 -0.16 -0.19 -0.04 7.22 6.78 3bsqA1 TRP 50 HE1 -0.12 0.00 -0.07 -0.04 10.20 9.97 3bsqA1 TRP 50 HE3 0.00 -0.03 -0.33 -0.04 7.59 7.19 3bsqA1 TRP 50 HZ2 -0.15 0.06 -0.26 -0.04 7.44 7.05 3bsqA1 TRP 50 HZ3 0.23 -0.05 -0.29 -0.04 7.13 6.98 3bsqA1 TRP 50 HH2 -0.14 -0.01 -0.16 -0.04 7.19 6.83 3bsqA1 VAL 51 H 0.19 0.74 0.44 -0.55 8.24 9.06 3bsqA1 VAL 51 HA 0.13 0.41 0.75 -0.75 4.13 4.66 3bsqA1 VAL 51 HB 0.01 -0.05 -0.03 -0.04 2.12 2.01 3bsqA1 VAL 51 HG13 0.06 -0.01 -0.19 -0.04 0.97 0.79 3bsqA1 VAL 51 HG23 0.05 -0.01 -0.29 -0.04 0.95 0.66 3bsqA1 LEU 52 H 0.13 0.24 0.43 -0.55 8.37 8.62 3bsqA1 LEU 52 HA 0.09 0.13 0.60 -0.75 4.35 4.42 3bsqA1 LEU 52 HB2 0.10 -0.06 0.10 -0.04 1.64 1.74 3bsqA1 LEU 52 HB3 0.08 0.03 0.19 -0.04 1.64 1.90 3bsqA1 LEU 52 HG 0.07 -0.03 -0.05 -0.04 1.64 1.59 3bsqA1 LEU 52 HD13 0.05 -0.00 -0.12 -0.04 0.93 0.82 3bsqA1 LEU 52 HD23 0.14 0.01 -0.01 -0.04 0.89 0.99 3bsqA1 THR 53 H 0.05 0.52 0.38 -0.55 8.28 8.67 3bsqA1 THR 53 HA 0.03 0.28 0.82 -0.75 4.39 4.76 3bsqA1 THR 53 HB -0.03 0.09 -0.17 -0.04 4.32 4.17 3bsqA1 THR 53 HG23 0.00 0.06 0.16 -0.04 1.22 1.40 3bsqA1 ALA 54 H -0.08 0.20 0.14 -0.55 8.40 8.12 3bsqA1 ALA 54 HA -0.11 0.23 0.63 -0.75 4.34 4.34 3bsqA1 ALA 54 HB3 -0.20 0.02 0.06 -0.04 1.41 1.24 3bsqA1 ALA 55 H -0.26 0.11 -0.30 -0.55 8.40 7.40 3bsqA1 ALA 55 HA -0.20 0.13 0.18 -0.75 4.34 3.71 3bsqA1 ALA 55 HB3 -0.85 0.05 0.01 -0.04 1.41 0.57 3bsqA1 HIS 56 H -0.19 0.05 -0.17 -0.55 8.41 7.55 3bsqA1 HIS 56 HA 0.01 0.14 0.36 -0.75 4.63 4.38 3bsqA1 HIS 56 HB2 0.10 0.06 0.11 -0.04 3.26 3.50 3bsqA1 HIS 56 HB3 0.12 -0.03 0.05 -0.04 3.20 3.30 3bsqA1 HIS 56 HD2 0.04 0.04 -0.18 -0.04 6.97 6.82 3bsqA1 HIS 56 HE1 0.10 0.05 0.16 -0.04 7.75 8.02 3bsqA1 CYS 57 H -0.30 0.11 -0.90 -0.55 8.50 6.86 3bsqA1 CYS 57 HA 0.02 0.16 0.64 -0.75 4.58 4.65 3bsqA1 CYS 57 HB2 -0.05 0.19 -0.10 -0.04 2.97 2.97 3bsqA1 CYS 57 HB3 0.09 -0.03 0.00 -0.04 2.97 3.00 3bsqA1 LYS 58 H 0.04 0.37 -0.34 -0.55 8.42 7.94 3bsqA1 LYS 58 HA 0.26 0.06 0.38 -0.75 4.32 4.27 3bsqA1 LYS 58 HB2 0.06 0.04 0.07 -0.04 1.87 2.00 3bsqA1 LYS 58 HB3 0.07 -0.04 -0.06 -0.04 1.79 1.71 3bsqA1 LYS 58 HG2 0.06 -0.07 -0.08 -0.04 1.46 1.33 3bsqA1 LYS 58 HG3 0.03 -0.09 -0.08 -0.04 1.46 1.28 3bsqA1 LYS 58 HD2 0.13 0.25 0.06 -0.04 1.69 2.09 3bsqA1 LYS 58 HD3 0.08 -0.10 -0.06 -0.04 1.68 1.56 3bsqA1 LYS 58 HE2 0.04 -0.08 -0.02 -0.04 2.99 2.90 3bsqA1 LYS 58 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 3bsqA1 MET 59 H -0.06 -0.01 -0.01 -0.55 8.47 7.85 3bsqA1 MET 59 HA -0.20 -0.02 0.36 -0.75 4.52 3.90 3bsqA1 MET 59 HB2 -0.56 0.13 -0.24 -0.04 2.15 1.44 3bsqA1 MET 59 HB3 -0.87 0.07 -0.01 -0.04 2.03 1.18 3bsqA1 MET 59 HG2 -0.30 -0.10 0.07 -0.04 2.63 2.26 3bsqA1 MET 59 HG3 -0.23 0.14 -0.23 -0.04 2.56 2.20 3bsqA1 MET 59 HE3 -0.73 -0.02 -0.04 -0.04 2.10 1.27 3bsqA1 ASN 60 H -0.53 -0.00 -0.11 -0.55 8.53 7.34 3bsqA1 ASN 60 HA -0.12 0.10 0.01 -0.75 4.76 4.00 3bsqA1 ASN 60 HB2 -0.10 0.03 0.06 -0.04 2.88 2.82 3bsqA1 ASN 60 HB3 -0.11 0.00 0.02 -0.04 2.79 2.66 3bsqA1 ASN 60 HD21 -0.13 0.02 0.04 -0.04 7.03 6.92 3bsqA1 ASN 60 HD22 -0.10 0.01 0.04 -0.04 7.74 7.64 3bsqA1 GLU 61 H -0.21 0.18 0.06 -0.55 8.60 8.08 3bsqA1 GLU 61 HA -0.46 0.08 -0.29 -0.75 4.29 2.87 3bsqA1 GLU 61 HB2 0.01 -0.21 0.38 -0.04 2.09 2.22 3bsqA1 GLU 61 HB3 -0.03 0.17 0.38 -0.04 1.99 2.47 3bsqA1 GLU 61 HG2 -0.12 -0.05 -0.01 -0.04 2.34 2.12 3bsqA1 GLU 61 HG3 -0.09 0.02 -0.15 -0.04 2.34 2.08 3bsqA1 TYR 62 H -0.02 0.21 0.17 -0.55 8.29 8.11 3bsqA1 TYR 62 HA -0.04 0.26 0.25 -0.75 4.56 4.27 3bsqA1 TYR 62 HB2 -0.04 -0.17 0.02 -0.04 3.06 2.83 3bsqA1 TYR 62 HB3 -0.02 0.12 -0.23 -0.04 2.98 2.81 3bsqA1 TYR 62 HD2 -0.03 -0.05 -0.27 -0.04 7.15 6.76 3bsqA1 TYR 62 HE2 -0.02 0.22 -0.28 -0.04 6.85 6.72 3bsqA1 THR 63 H 0.06 0.64 0.32 -0.55 8.28 8.74 3bsqA1 THR 63 HA 0.03 0.14 0.88 -0.75 4.39 4.68 3bsqA1 THR 63 HB -0.01 0.02 0.11 -0.04 4.32 4.39 3bsqA1 THR 63 HG23 -0.01 0.00 -0.18 -0.04 1.22 1.00 3bsqA1 VAL 64 H 0.02 0.86 0.29 -0.55 8.24 8.86 3bsqA1 VAL 64 HA 0.04 0.27 0.82 -0.75 4.13 4.52 3bsqA1 VAL 64 HB -0.01 -0.00 0.07 -0.04 2.12 2.14 3bsqA1 VAL 64 HG13 0.02 0.00 -0.26 -0.04 0.97 0.68 3bsqA1 VAL 64 HG23 -0.01 -0.01 -0.26 -0.04 0.95 0.63 3bsqA1 HIS 65 H 0.08 0.82 0.43 -0.55 8.41 9.20 3bsqA1 HIS 65 HA -0.05 0.30 1.03 -0.75 4.63 5.15 3bsqA1 HIS 65 HB2 -0.14 -0.01 -0.04 -0.04 3.26 3.03 3bsqA1 HIS 65 HB3 -0.20 -0.04 0.16 -0.04 3.20 3.08 3bsqA1 HIS 65 HD2 -0.29 -0.08 -0.26 -0.04 6.97 6.29 3bsqA1 HIS 65 HE1 -0.08 0.11 -0.00 -0.04 7.75 7.73 3bsqA1 LEU 66 H -0.41 0.66 0.40 -0.55 8.37 8.47 3bsqA1 LEU 66 HA -0.21 0.06 0.50 -0.75 4.35 3.94 3bsqA1 LEU 66 HB2 -0.05 -0.02 -0.05 -0.04 1.64 1.49 3bsqA1 LEU 66 HB3 0.01 0.17 0.13 -0.04 1.64 1.91 3bsqA1 LEU 66 HG -0.02 -0.02 -0.59 -0.04 1.64 0.98 3bsqA1 LEU 66 HD13 -0.05 0.03 -0.15 -0.04 0.93 0.72 3bsqA1 LEU 66 HD23 0.02 -0.00 -0.20 -0.04 0.89 0.67 3bsqA1 GLY 67 H -0.10 0.16 -0.08 -0.55 8.43 7.87 3bsqA1 GLY 67 HA2 -0.08 0.01 0.36 -0.51 4.01 3.79 3bsqA1 GLY 67 HA3 -0.03 0.26 0.29 -0.51 4.01 4.01 3bsqA1 SER 68 H 0.05 0.24 0.11 -0.55 8.46 8.31 3bsqA1 SER 68 HA 0.14 0.19 0.19 -0.75 4.49 4.26 3bsqA1 SER 68 HB2 0.07 -0.04 0.21 -0.04 3.95 4.15 3bsqA1 SER 68 HB3 0.19 -0.10 0.14 -0.04 3.93 4.12 3bsqA1 ASP 69 H 0.36 0.21 0.03 -0.55 8.40 8.44 3bsqA1 ASP 69 HA 0.21 0.01 0.40 -0.75 4.63 4.49 3bsqA1 ASP 69 HB2 0.10 0.15 0.16 -0.04 2.71 3.08 3bsqA1 ASP 69 HB3 0.09 0.03 0.06 -0.04 2.70 2.84 3bsqA1 THR 70 H 0.20 0.65 -0.18 -0.55 8.28 8.40 3bsqA1 THR 70 HA 0.22 0.51 1.07 -0.75 4.39 5.43 3bsqA1 THR 70 HB 0.08 -0.05 0.06 -0.04 4.32 4.37 3bsqA1 THR 70 HG23 0.03 -0.02 -0.35 -0.04 1.22 0.84 3bsqA1 LEU 71 H -0.11 0.62 0.19 -0.55 8.37 8.52 3bsqA1 LEU 71 HA -0.43 0.06 0.80 -0.75 4.35 4.03 3bsqA1 LEU 71 HB2 -0.35 0.02 0.19 -0.04 1.64 1.46 3bsqA1 LEU 71 HB3 -0.53 -0.00 0.03 -0.04 1.64 1.09 3bsqA1 LEU 71 HG -1.29 0.07 -0.07 -0.04 1.64 0.31 3bsqA1 LEU 71 HD13 -0.65 0.01 -0.01 -0.04 0.93 0.23 3bsqA1 LEU 71 HD23 -1.74 -0.01 -0.15 -0.04 0.89 -1.05 3bsqA1 GLY 72 H -0.06 0.12 -0.07 -0.55 8.43 7.88 3bsqA1 GLY 72 HA2 -0.03 0.39 0.27 -0.51 4.01 4.13 3bsqA1 GLY 72 HA3 -0.13 0.05 0.25 -0.51 4.01 3.67 3bsqA1 ASP 73 H 0.06 0.20 0.06 -0.55 8.40 8.18 3bsqA1 ASP 73 HA 0.01 0.08 0.37 -0.75 4.63 4.34 3bsqA1 ASP 73 HB2 0.02 -0.01 0.10 -0.04 2.71 2.78 3bsqA1 ASP 73 HB3 0.02 -0.04 -0.03 -0.04 2.70 2.61 3bsqA1 ARG 74 H 0.01 0.21 -0.49 -0.55 8.46 7.64 3bsqA1 ARG 74 HA 0.00 0.06 -0.06 -0.75 4.34 3.60 3bsqA1 ARG 75 H -0.01 0.06 0.16 -0.55 8.46 8.12 3bsqA1 ARG 75 HA -0.01 0.09 0.39 -0.75 4.34 4.05 3bsqA1 ALA 76 H -0.02 0.33 -0.07 -0.55 8.40 8.09 3bsqA1 ALA 76 HA -0.01 0.11 0.06 -0.75 4.34 3.75 3bsqA1 ALA 76 HB3 -0.03 -0.06 0.25 -0.04 1.41 1.53 3bsqA1 GLN 77 H -0.16 1.63 0.63 -0.55 8.47 10.02 3bsqA1 GLN 77 HA -0.04 -0.10 0.37 -0.75 4.36 3.83 3bsqA1 GLN 77 HB2 -0.05 0.06 -0.06 -0.04 2.15 2.05 3bsqA1 GLN 77 HB3 -0.03 -0.00 0.08 -0.04 2.02 2.02 3bsqA1 GLN 77 HG2 -0.04 -0.11 0.08 -0.04 2.40 2.29 3bsqA1 GLN 77 HG3 -0.07 0.12 -0.02 -0.04 2.39 2.38 3bsqA1 GLN 77 HE21 -0.01 0.12 -0.01 -0.04 6.97 7.02 3bsqA1 GLN 77 HE22 -0.02 -0.05 -0.07 -0.04 7.69 7.50 3bsqA1 ARG 78 H -0.02 0.08 0.12 -0.55 8.46 8.09 3bsqA1 ARG 78 HA -0.01 0.39 0.97 -0.75 4.34 4.93 3bsqA1 ARG 78 HB2 -0.01 -0.06 0.05 -0.04 1.90 1.84 3bsqA1 ARG 78 HB3 -0.01 -0.00 -0.02 -0.04 1.80 1.73 3bsqA1 ARG 78 HG2 0.00 0.02 -0.11 -0.04 1.67 1.55 3bsqA1 ARG 78 HG3 0.02 0.02 -0.24 -0.04 1.67 1.43 3bsqA1 ARG 78 HD2 -0.00 0.06 -0.11 -0.04 3.22 3.13 3bsqA1 ARG 78 HD3 -0.01 -0.07 -0.05 -0.04 3.22 3.06 3bsqA1 ILE 79 H -0.01 0.61 0.30 -0.55 8.25 8.60 3bsqA1 ILE 79 HA -0.02 0.09 0.70 -0.75 4.18 4.19 3bsqA1 ILE 79 HB -0.03 0.01 -0.00 -0.04 1.89 1.83 3bsqA1 ILE 79 HG12 -0.03 -0.00 -0.01 -0.04 1.49 1.41 3bsqA1 ILE 79 HG13 -0.03 -0.02 -0.74 -0.04 1.21 0.38 3bsqA1 ILE 79 HG23 -0.04 0.06 -0.03 -0.04 0.93 0.87 3bsqA1 ILE 79 HD13 -0.03 0.01 -0.18 -0.04 0.88 0.64 3bsqA1 LYS 80 H -0.02 0.12 0.19 -0.55 8.42 8.16 3bsqA1 LYS 80 HA 0.00 0.18 0.74 -0.75 4.32 4.49 3bsqA1 LYS 80 HB2 -0.02 -0.01 0.11 -0.04 1.87 1.92 3bsqA1 LYS 80 HB3 -0.02 0.00 0.11 -0.04 1.79 1.84 3bsqA1 LYS 80 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.38 3bsqA1 LYS 80 HG3 -0.01 0.02 0.09 -0.04 1.46 1.52 3bsqA1 LYS 80 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.64 3bsqA1 LYS 80 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 3bsqA1 LYS 80 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 3bsqA1 LYS 80 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 3bsqA1 ALA 81 H 0.04 0.27 0.32 -0.55 8.40 8.48 3bsqA1 ALA 81 HA -0.05 0.18 0.93 -0.75 4.34 4.66 3bsqA1 ALA 81 HB3 0.09 -0.01 -0.01 -0.04 1.41 1.43 3bsqA1 SER 82 H 0.10 -0.02 0.18 -0.55 8.46 8.17 3bsqA1 SER 82 HA -0.00 0.00 0.50 -0.75 4.49 4.24 3bsqA1 SER 82 HB2 -0.03 0.38 0.16 -0.04 3.95 4.42 3bsqA1 SER 82 HB3 -0.02 -0.02 0.05 -0.04 3.93 3.89 3bsqA1 LYS 83 H -0.06 0.55 -0.32 -0.55 8.42 8.04 3bsqA1 LYS 83 HA -0.16 0.18 1.05 -0.75 4.32 4.64 3bsqA1 LYS 83 HB2 -0.06 0.00 -0.01 -0.04 1.87 1.77 3bsqA1 LYS 83 HB3 -0.10 -0.02 0.05 -0.04 1.79 1.68 3bsqA1 LYS 83 HG2 0.13 0.00 -0.01 -0.04 1.46 1.55 3bsqA1 LYS 83 HG3 -0.42 -0.02 0.06 -0.04 1.46 1.04 3bsqA1 LYS 83 HD2 0.01 -0.03 0.05 -0.04 1.69 1.68 3bsqA1 LYS 83 HD3 -0.06 0.11 0.07 -0.04 1.68 1.76 3bsqA1 LYS 83 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.94 3bsqA1 LYS 83 HE3 0.01 0.01 -0.04 -0.04 2.99 2.92 3bsqA1 SER 84 H -0.49 0.27 0.19 -0.55 8.46 7.87 3bsqA1 SER 84 HA -0.24 0.06 0.66 -0.75 4.49 4.21 3bsqA1 SER 84 HB2 -0.09 0.08 0.02 -0.04 3.95 3.92 3bsqA1 SER 84 HB3 -0.08 -0.01 -0.34 -0.04 3.93 3.46 3bsqA1 PHE 85 H 0.18 0.85 0.33 -0.55 8.34 9.14 3bsqA1 PHE 85 HA 0.11 0.14 0.98 -0.75 4.62 5.09 3bsqA1 PHE 85 HB2 0.07 -0.04 0.08 -0.04 3.15 3.21 3bsqA1 PHE 85 HB3 0.10 0.05 -0.01 -0.04 3.06 3.16 3bsqA1 PHE 85 HD2 0.12 0.02 -0.08 -0.04 7.28 7.29 3bsqA1 PHE 85 HE2 -0.06 -0.00 -0.09 -0.04 7.38 7.18 3bsqA1 PHE 85 HZ -0.21 0.04 -0.05 -0.04 7.32 7.05 3bsqA1 ARG 86 H 0.24 0.19 0.20 -0.55 8.46 8.54 3bsqA1 ARG 86 HA 0.18 0.05 0.70 -0.75 4.34 4.51 3bsqA1 ARG 86 HB2 0.12 -0.00 0.11 -0.04 1.90 2.08 3bsqA1 ARG 86 HB3 0.15 0.07 -0.03 -0.04 1.80 1.94 3bsqA1 ARG 86 HG2 -0.04 0.03 0.02 -0.04 1.67 1.64 3bsqA1 ARG 86 HG3 -0.04 -0.07 0.02 -0.04 1.67 1.54 3bsqA1 ARG 86 HD2 0.02 0.00 -0.08 -0.04 3.22 3.13 3bsqA1 ARG 86 HD3 0.02 0.04 -0.01 -0.04 3.22 3.23 3bsqA1 HIS 87 H 0.00 0.46 0.37 -0.55 8.41 8.70 3bsqA1 HIS 87 HA -0.28 0.09 0.52 -0.75 4.63 4.21 3bsqA1 HIS 87 HB2 -1.10 0.04 0.18 -0.04 3.26 2.34 3bsqA1 HIS 87 HB3 -0.37 0.12 0.25 -0.04 3.20 3.16 3bsqA1 HIS 87 HD2 -2.49 0.01 0.01 -0.04 6.97 4.45 3bsqA1 HIS 87 HE1 -0.04 0.02 -0.03 -0.04 7.75 7.66 3bsqA1 PRO 88 HA 0.04 0.11 0.36 -0.51 4.44 4.44 3bsqA1 PRO 88 HB2 -0.16 -0.02 -0.00 -0.04 2.28 2.06 3bsqA1 PRO 88 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 3bsqA1 PRO 88 HG2 -0.01 0.01 0.09 -0.04 2.03 2.07 3bsqA1 PRO 88 HG3 0.12 0.08 0.13 -0.04 2.03 2.32 3bsqA1 PRO 88 HD2 -1.29 0.02 0.21 -0.04 3.68 2.58 3bsqA1 PRO 88 HD3 0.21 0.23 0.27 -0.04 3.65 4.31 3bsqA1 GLY 89 H 0.13 0.02 -0.51 -0.55 8.43 7.51 3bsqA1 GLY 89 HA2 0.07 0.17 0.61 -0.51 4.01 4.35 3bsqA1 GLY 89 HA3 0.18 -0.10 0.23 -0.51 4.01 3.81 3bsqA1 TYR 90 H 0.21 0.46 -0.22 -0.55 8.29 8.20 3bsqA1 TYR 90 HA 0.00 0.29 0.39 -0.75 4.56 4.49 3bsqA1 TYR 90 HB2 -0.01 0.10 0.19 -0.04 3.06 3.30 3bsqA1 TYR 90 HB3 0.02 0.06 0.09 -0.04 2.98 3.10 3bsqA1 TYR 90 HD2 -0.01 0.13 -0.27 -0.04 7.15 6.95 3bsqA1 TYR 90 HE2 -0.06 -0.01 -0.18 -0.04 6.85 6.56 3bsqA1 SER 91 H -0.40 0.13 0.08 -0.55 8.46 7.73 3bsqA1 SER 91 HA -0.29 0.17 0.69 -0.75 4.49 4.32 3bsqA1 SER 91 HB2 -0.15 0.04 0.07 -0.04 3.95 3.87 3bsqA1 SER 91 HB3 -0.23 -0.04 0.13 -0.04 3.93 3.74 3bsqA1 THR 92 H -0.57 0.79 0.19 -0.55 8.28 8.14 3bsqA1 THR 92 HA -0.52 -0.02 0.35 -0.75 4.39 3.45 3bsqA1 THR 92 HB -0.28 0.28 -0.03 -0.04 4.32 4.25 3bsqA1 THR 92 HG23 -0.12 -0.03 -0.23 -0.04 1.22 0.80 3bsqA1 GLN 93 H -0.21 0.07 -0.07 -0.55 8.47 7.72 3bsqA1 GLN 93 HA -0.10 0.11 0.57 -0.75 4.36 4.19 3bsqA1 GLN 93 HB2 -0.11 -0.06 0.16 -0.04 2.15 2.10 3bsqA1 GLN 93 HB3 -0.08 0.01 0.01 -0.04 2.02 1.92 3bsqA1 GLN 93 HG2 -0.09 0.02 -0.01 -0.04 2.40 2.28 3bsqA1 GLN 93 HG3 -0.06 0.00 0.01 -0.04 2.39 2.30 3bsqA1 GLN 93 HE21 -0.05 0.00 -0.01 -0.04 6.97 6.87 3bsqA1 GLN 93 HE22 -0.07 0.00 -0.09 -0.04 7.69 7.49 3bsqA1 THR 94 H -0.12 0.04 0.10 -0.55 8.28 7.76 3bsqA1 THR 94 HA -0.12 0.26 0.75 -0.75 4.39 4.53 3bsqA1 THR 94 HB -0.03 -0.05 0.05 -0.04 4.32 4.25 3bsqA1 THR 94 HG23 -0.06 0.04 0.01 -0.04 1.22 1.16 3bsqA1 HIS 95 H -0.00 0.26 -0.04 -0.55 8.41 8.08 3bsqA1 HIS 95 HA 0.03 0.17 0.81 -0.75 4.63 4.88 3bsqA1 HIS 95 HB2 -0.15 0.02 0.03 -0.04 3.26 3.12 3bsqA1 HIS 95 HB3 0.22 -0.06 0.10 -0.04 3.20 3.41 3bsqA1 HIS 95 HD2 -0.35 -0.01 -0.53 -0.04 6.97 6.03 3bsqA1 HIS 95 HE1 -0.25 0.01 -0.01 -0.04 7.75 7.46 3bsqA1 VAL 96 H 0.02 0.10 -0.43 -0.55 8.24 7.37 3bsqA1 VAL 96 HA 0.14 0.01 0.42 -0.75 4.13 3.94 3bsqA1 VAL 96 HB 0.03 0.18 -0.00 -0.04 2.12 2.29 3bsqA1 VAL 96 HG13 0.07 -0.00 -0.01 -0.04 0.97 0.99 3bsqA1 VAL 96 HG23 0.02 0.00 -0.02 -0.04 0.95 0.90 3bsqA1 ASN 97 H 0.11 0.10 0.11 -0.55 8.53 8.30 3bsqA1 ASN 97 HA -0.21 0.03 0.27 -0.75 4.76 4.09 3bsqA1 ASN 97 HB2 0.08 0.19 -0.36 -0.04 2.88 2.75 3bsqA1 ASN 97 HB3 -0.54 -0.03 0.04 -0.04 2.79 2.22 3bsqA1 ASN 97 HD21 0.09 -0.02 -0.09 -0.04 7.03 6.97 3bsqA1 ASN 97 HD22 0.11 0.54 -0.34 -0.04 7.74 8.02 3bsqA1 ASP 98 H 0.03 0.12 -0.18 -0.55 8.40 7.81 3bsqA1 ASP 98 HA -0.16 0.16 0.65 -0.75 4.63 4.52 3bsqA1 ASP 98 HB2 0.32 0.22 -0.05 -0.04 2.71 3.16 3bsqA1 ASP 98 HB3 0.16 -0.06 0.20 -0.04 2.70 2.96 3bsqA1 LEU 99 H -0.30 0.58 0.05 -0.55 8.37 8.15 3bsqA1 LEU 99 HA -0.14 0.16 0.64 -0.75 4.35 4.25 3bsqA1 LEU 99 HB2 -0.11 0.11 0.11 -0.04 1.64 1.71 3bsqA1 LEU 99 HB3 -0.36 -0.03 -0.17 -0.04 1.64 1.04 3bsqA1 LEU 99 HG -0.26 0.03 -0.29 -0.04 1.64 1.08 3bsqA1 LEU 99 HD13 -0.15 0.00 -0.14 -0.04 0.93 0.60 3bsqA1 LEU 99 HD23 -1.20 -0.00 -0.14 -0.04 0.89 -0.49 3bsqA1 MET 100 H 0.01 0.75 0.19 -0.55 8.47 8.87 3bsqA1 MET 100 HA 0.26 0.19 0.91 -0.75 4.52 5.12 3bsqA1 MET 100 HB2 -0.02 -0.07 -0.31 -0.04 2.15 1.70 3bsqA1 MET 100 HB3 -0.01 0.06 -0.50 -0.04 2.03 1.53 3bsqA1 MET 100 HG2 0.07 0.05 -0.46 -0.04 2.63 2.25 3bsqA1 MET 100 HG3 0.12 -0.02 -0.51 -0.04 2.56 2.11 3bsqA1 MET 100 HE3 0.00 -0.01 -0.40 -0.04 2.10 1.65 3bsqA1 LEU 101 H 0.36 0.78 0.33 -0.55 8.37 9.29 3bsqA1 LEU 101 HA 0.20 -0.19 1.34 -0.75 4.35 4.95 3bsqA1 LEU 101 HB2 0.13 0.06 0.11 -0.04 1.64 1.89 3bsqA1 LEU 101 HB3 0.30 0.06 -0.09 -0.04 1.64 1.88 3bsqA1 LEU 101 HG 0.13 -0.09 -0.20 -0.04 1.64 1.43 3bsqA1 LEU 101 HD13 -0.76 0.01 -0.11 -0.04 0.93 0.03 3bsqA1 LEU 101 HD23 -0.04 -0.02 -0.23 -0.04 0.89 0.56 3bsqA1 VAL 102 H 0.28 1.55 0.70 -0.55 8.24 10.22 3bsqA1 VAL 102 HA -0.04 0.12 0.95 -0.75 4.13 4.41 3bsqA1 VAL 102 HB -0.10 -0.06 -0.02 -0.04 2.12 1.90 3bsqA1 VAL 102 HG13 -0.37 0.01 -0.29 -0.04 0.97 0.27 3bsqA1 VAL 102 HG23 -0.37 -0.02 -0.42 -0.04 0.95 0.10 3bsqA1 LYS 103 H -0.12 0.37 0.17 -0.55 8.42 8.29 3bsqA1 LYS 103 HA -1.16 0.28 0.79 -0.75 4.32 3.48 3bsqA1 LYS 103 HB2 -0.47 -0.08 0.01 -0.04 1.87 1.28 3bsqA1 LYS 103 HB3 -0.28 -0.03 0.09 -0.04 1.79 1.53 3bsqA1 LYS 103 HG2 -0.60 0.20 -0.04 -0.04 1.46 0.97 3bsqA1 LYS 103 HG3 -1.53 -0.04 -0.01 -0.04 1.46 -0.17 3bsqA1 LYS 103 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.57 3bsqA1 LYS 103 HD3 -0.11 0.01 -0.05 -0.04 1.68 1.49 3bsqA1 LYS 103 HE2 0.03 -0.03 0.01 -0.04 2.99 2.97 3bsqA1 LYS 103 HE3 -0.15 0.09 -0.00 -0.04 2.99 2.88 3bsqA1 LEU 104 H -0.46 0.50 0.24 -0.55 8.37 8.10 3bsqA1 LEU 104 HA -0.14 0.03 0.60 -0.75 4.35 4.08 3bsqA1 LEU 104 HB2 -0.18 0.00 0.08 -0.04 1.64 1.50 3bsqA1 LEU 104 HB3 -0.10 0.02 0.02 -0.04 1.64 1.54 3bsqA1 LEU 104 HG -0.14 0.04 -0.29 -0.04 1.64 1.20 3bsqA1 LEU 104 HD13 -0.05 0.03 -0.16 -0.04 0.93 0.72 3bsqA1 LEU 104 HD23 -0.07 -0.02 -0.24 -0.04 0.89 0.52 3bsqA1 ASN 105 H -0.08 0.57 0.41 -0.55 8.53 8.89 3bsqA1 ASN 105 HA -0.08 0.06 0.48 -0.75 4.76 4.47 3bsqA1 ASN 105 HB2 -0.04 -0.02 0.20 -0.04 2.88 2.98 3bsqA1 ASN 105 HB3 -0.04 -0.09 0.01 -0.04 2.79 2.63 3bsqA1 ASN 105 HD21 -0.02 -0.08 -0.36 -0.04 7.03 6.52 3bsqA1 ASN 105 HD22 -0.02 -0.12 -0.17 -0.04 7.74 7.39 3bsqA1 SER 106 H -0.06 0.09 0.05 -0.55 8.46 8.00 3bsqA1 SER 106 HA -0.04 0.18 0.82 -0.75 4.49 4.69 3bsqA1 SER 106 HB2 -0.03 -0.03 0.13 -0.04 3.95 3.98 3bsqA1 SER 106 HB3 -0.03 -0.02 0.03 -0.04 3.93 3.87 3bsqA1 GLN 107 H -0.03 0.04 0.10 -0.55 8.47 8.03 3bsqA1 GLN 107 HA -0.05 0.24 0.39 -0.75 4.36 4.19 3bsqA1 GLN 107 HB2 -0.01 -0.06 0.10 -0.04 2.15 2.14 3bsqA1 GLN 107 HB3 -0.01 0.06 -0.06 -0.04 2.02 1.97 3bsqA1 GLN 107 HG2 -0.02 -0.01 -0.08 -0.04 2.40 2.26 3bsqA1 GLN 107 HG3 -0.02 0.01 -0.03 -0.04 2.39 2.31 3bsqA1 GLN 107 HE21 0.02 -0.01 0.00 -0.04 6.97 6.94 3bsqA1 GLN 107 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 3bsqA1 ALA 108 H -0.01 0.30 0.29 -0.55 8.40 8.42 3bsqA1 ALA 108 HA -0.02 0.12 0.72 -0.75 4.34 4.42 3bsqA1 ALA 108 HB3 0.00 0.00 -0.05 -0.04 1.41 1.32 3bsqA1 ARG 109 H -0.01 0.17 0.03 -0.55 8.46 8.10 3bsqA1 ARG 109 HA 0.00 0.11 0.74 -0.75 4.34 4.44 3bsqA1 ARG 109 HB2 -0.01 -0.03 0.13 -0.04 1.90 1.96 3bsqA1 ARG 109 HB3 0.00 0.04 0.03 -0.04 1.80 1.83 3bsqA1 ARG 109 HG2 -0.01 0.01 0.00 -0.04 1.67 1.63 3bsqA1 ARG 109 HG3 -0.00 0.00 -0.05 -0.04 1.67 1.58 3bsqA1 ARG 109 HD2 -0.00 0.13 -0.90 -0.04 3.22 2.41 3bsqA1 ARG 109 HD3 -0.01 0.10 -0.58 -0.04 3.22 2.69 3bsqA1 LEU 110 H 0.02 0.16 0.16 -0.55 8.37 8.15 3bsqA1 LEU 110 HA 0.02 0.05 0.30 -0.75 4.35 3.97 3bsqA1 LEU 110 HB2 0.02 -0.07 0.12 -0.04 1.64 1.67 3bsqA1 LEU 110 HB3 0.03 0.13 0.10 -0.04 1.64 1.86 3bsqA1 LEU 110 HG 0.03 -0.00 0.09 -0.04 1.64 1.72 3bsqA1 LEU 110 HD13 0.04 -0.01 0.04 -0.04 0.93 0.96 3bsqA1 LEU 110 HD23 0.05 -0.02 -0.19 -0.04 0.89 0.69 3bsqA1 SER 111 H 0.02 0.46 0.37 -0.55 8.46 8.76 3bsqA1 SER 111 HA 0.01 0.17 0.61 -0.75 4.49 4.52 3bsqA1 SER 111 HB2 -0.00 -0.12 0.25 -0.04 3.95 4.04 3bsqA1 SER 111 HB3 0.00 0.23 -0.09 -0.04 3.93 4.03 3bsqA1 SER 112 H 0.00 0.18 0.18 -0.55 8.46 8.27 3bsqA1 SER 112 HA 0.00 0.19 0.64 -0.75 4.49 4.57 3bsqA1 SER 112 HB2 -0.00 0.05 0.13 -0.04 3.95 4.09 3bsqA1 SER 112 HB3 0.00 0.00 0.10 -0.04 3.93 3.99 3bsqA1 MET 113 H -0.01 -0.06 -0.17 -0.55 8.47 7.68 3bsqA1 MET 113 HA -0.04 0.22 0.85 -0.75 4.52 4.80 3bsqA1 MET 113 HB2 -0.01 -0.05 0.06 -0.04 2.15 2.11 3bsqA1 MET 113 HB3 -0.02 0.19 0.01 -0.04 2.03 2.17 3bsqA1 MET 113 HG2 -0.01 -0.08 -0.20 -0.04 2.63 2.30 3bsqA1 MET 113 HG3 -0.00 0.03 -0.01 -0.04 2.56 2.53 3bsqA1 MET 113 HE3 -0.00 -0.01 -0.05 -0.04 2.10 2.00 3bsqA1 VAL 114 H -0.00 -0.01 -0.26 -0.55 8.24 7.42 3bsqA1 VAL 114 HA 0.01 0.46 0.90 -0.75 4.13 4.74 3bsqA1 VAL 114 HB 0.01 -0.12 0.06 -0.04 2.12 2.02 3bsqA1 VAL 114 HG13 0.03 0.02 -0.25 -0.04 0.97 0.72 3bsqA1 VAL 114 HG23 -0.02 -0.01 -0.26 -0.04 0.95 0.62 3bsqA1 LYS 115 H 0.08 0.62 -0.04 -0.55 8.42 8.53 3bsqA1 LYS 115 HA 0.09 0.06 0.69 -0.75 4.32 4.41 3bsqA1 LYS 115 HB2 0.15 -0.08 -0.25 -0.04 1.87 1.65 3bsqA1 LYS 115 HB3 0.19 0.13 -0.10 -0.04 1.79 1.97 3bsqA1 LYS 115 HG2 0.08 -0.05 0.02 -0.04 1.46 1.47 3bsqA1 LYS 115 HG3 0.05 0.22 -0.35 -0.04 1.46 1.35 3bsqA1 LYS 115 HD2 0.05 -0.02 -0.20 -0.04 1.69 1.48 3bsqA1 LYS 115 HD3 0.11 -0.01 -0.08 -0.04 1.68 1.66 3bsqA1 LYS 115 HE2 0.04 -0.05 -0.03 -0.04 2.99 2.91 3bsqA1 LYS 115 HE3 0.03 0.15 -0.01 -0.04 2.99 3.11 3bsqA1 LYS 116 H 0.11 0.07 0.08 -0.55 8.42 8.12 3bsqA1 LYS 116 HA 0.13 0.21 0.47 -0.75 4.32 4.38 3bsqA1 LYS 116 HB2 0.07 -0.11 0.12 -0.04 1.87 1.91 3bsqA1 LYS 116 HB3 0.05 0.22 0.03 -0.04 1.79 2.04 3bsqA1 LYS 116 HG2 0.07 0.45 0.03 -0.04 1.46 1.97 3bsqA1 LYS 116 HG3 0.08 -0.11 -0.24 -0.04 1.46 1.15 3bsqA1 LYS 116 HD2 0.06 -0.17 0.08 -0.04 1.69 1.62 3bsqA1 LYS 116 HD3 0.06 -0.04 0.02 -0.04 1.68 1.68 3bsqA1 LYS 116 HE2 0.04 -0.04 0.05 -0.04 2.99 3.00 3bsqA1 LYS 116 HE3 0.04 0.06 0.05 -0.04 2.99 3.10 3bsqA1 VAL 117 H 0.08 0.57 0.32 -0.55 8.24 8.66 3bsqA1 VAL 117 HA -0.23 0.05 0.64 -0.75 4.13 3.83 3bsqA1 VAL 117 HB -0.22 -0.04 -0.25 -0.04 2.12 1.57 3bsqA1 VAL 117 HG13 -0.54 -0.02 0.01 -0.04 0.97 0.37 3bsqA1 VAL 117 HG23 0.00 0.07 -0.10 -0.04 0.95 0.89 3bsqA1 ARG 118 H -0.34 0.11 0.15 -0.55 8.46 7.82 3bsqA1 ARG 118 HA -0.08 0.16 0.84 -0.75 4.34 4.50 3bsqA1 ARG 118 HB2 -0.12 0.05 0.10 -0.04 1.90 1.88 3bsqA1 ARG 118 HB3 -0.17 -0.09 0.11 -0.04 1.80 1.61 3bsqA1 ARG 118 HG2 -0.07 0.14 -0.12 -0.04 1.67 1.58 3bsqA1 ARG 118 HG3 -0.05 0.00 0.03 -0.04 1.67 1.61 3bsqA1 ARG 118 HD2 -0.08 0.00 -0.13 -0.04 3.22 2.98 3bsqA1 ARG 118 HD3 -0.05 -0.02 -0.04 -0.04 3.22 3.07 3bsqA1 LEU 119 H -0.06 0.22 0.07 -0.55 8.37 8.06 3bsqA1 LEU 119 HA -0.06 0.04 0.54 -0.75 4.35 4.12 3bsqA1 LEU 119 HB2 -0.03 -0.00 0.08 -0.04 1.64 1.65 3bsqA1 LEU 119 HB3 -0.01 0.08 0.03 -0.04 1.64 1.70 3bsqA1 LEU 119 HG -0.03 0.05 -0.01 -0.04 1.64 1.61 3bsqA1 LEU 119 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.86 3bsqA1 LEU 119 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.78 3bsqA1 PRO 120 HA -0.04 0.06 0.47 -0.51 4.44 4.42 3bsqA1 PRO 120 HB2 -0.02 0.11 -0.00 -0.04 2.28 2.32 3bsqA1 PRO 120 HB3 -0.04 -0.01 0.00 -0.04 2.02 1.93 3bsqA1 PRO 120 HG2 0.00 -0.01 -0.06 -0.04 2.03 1.93 3bsqA1 PRO 120 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 3bsqA1 PRO 120 HD2 -0.00 0.03 0.13 -0.04 3.68 3.80 3bsqA1 PRO 120 HD3 -0.04 0.24 0.30 -0.04 3.65 4.10 3bsqA1 SER 121 H -0.03 0.08 0.21 -0.55 8.46 8.17 3bsqA1 SER 121 HA -0.01 0.20 0.85 -0.75 4.49 4.77 3bsqA1 SER 121 HB2 -0.02 -0.02 0.13 -0.04 3.95 4.00 3bsqA1 SER 121 HB3 -0.02 -0.00 -0.04 -0.04 3.93 3.83 3bsqA1 ARG 122 H -0.02 0.08 0.17 -0.55 8.46 8.13 3bsqA1 ARG 122 HA -0.01 0.16 0.68 -0.75 4.34 4.41 3bsqA1 ARG 122 HB2 -0.02 -0.01 -0.13 -0.04 1.90 1.70 3bsqA1 ARG 122 HB3 -0.02 -0.01 -0.01 -0.04 1.80 1.72 3bsqA1 ARG 122 HG2 -0.02 0.00 -0.09 -0.04 1.67 1.53 3bsqA1 ARG 122 HG3 -0.02 0.09 -0.13 -0.04 1.67 1.57 3bsqA1 ARG 122 HD2 -0.01 0.03 -0.04 -0.04 3.22 3.15 3bsqA1 ARG 122 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 3bsqA1 CYS 123 H -0.01 0.17 0.09 -0.55 8.50 8.20 3bsqA1 CYS 123 HA -0.01 0.06 0.81 -0.75 4.58 4.68 3bsqA1 CYS 123 HB2 -0.01 -0.03 0.15 -0.04 2.97 3.04 3bsqA1 CYS 123 HB3 -0.01 0.09 -0.03 -0.04 2.97 2.98 3bsqA1 GLU 124 H -0.03 0.13 0.10 -0.55 8.60 8.25 3bsqA1 GLU 124 HA -0.02 0.06 0.38 -0.75 4.29 3.95 3bsqA1 GLU 124 HB2 -0.04 -0.04 0.11 -0.04 2.09 2.08 3bsqA1 GLU 124 HB3 -0.04 -0.00 -0.04 -0.04 1.99 1.87 3bsqA1 GLU 124 HG2 -0.04 -0.05 -0.06 -0.04 2.34 2.14 3bsqA1 GLU 124 HG3 -0.03 0.07 -0.01 -0.04 2.34 2.33 3bsqA1 PRO 125 HA -0.01 0.12 0.41 -0.51 4.44 4.45 3bsqA1 PRO 125 HB2 -0.01 0.11 0.05 -0.04 2.28 2.39 3bsqA1 PRO 125 HB3 -0.01 -0.00 0.12 -0.04 2.02 2.09 3bsqA1 PRO 125 HG2 -0.01 0.03 0.04 -0.04 2.03 2.04 3bsqA1 PRO 125 HG3 -0.01 0.01 0.08 -0.04 2.03 2.07 3bsqA1 PRO 125 HD2 -0.02 0.03 0.16 -0.04 3.68 3.82 3bsqA1 PRO 125 HD3 -0.02 0.12 0.20 -0.04 3.65 3.92 3bsqA1 PRO 126 HA -0.02 0.02 0.24 -0.51 4.44 4.17 3bsqA1 PRO 126 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.26 3bsqA1 PRO 126 HB3 -0.00 -0.11 -0.03 -0.04 2.02 1.83 3bsqA1 PRO 126 HG2 -0.00 -0.01 0.10 -0.04 2.03 2.08 3bsqA1 PRO 126 HG3 -0.00 0.05 0.03 -0.04 2.03 2.06 3bsqA1 PRO 126 HD2 -0.01 0.09 0.20 -0.04 3.68 3.92 3bsqA1 PRO 126 HD3 -0.01 0.17 0.19 -0.04 3.65 3.96 3bsqA1 GLY 127 H -0.02 0.64 0.22 -0.55 8.43 8.73 3bsqA1 GLY 127 HA2 -0.01 0.02 0.39 -0.51 4.01 3.90 3bsqA1 GLY 127 HA3 -0.01 0.10 0.62 -0.51 4.01 4.21 3bsqA1 THR 128 H -0.02 0.35 -0.31 -0.55 8.28 7.75 3bsqA1 THR 128 HA -0.02 0.03 0.57 -0.75 4.39 4.22 3bsqA1 THR 128 HB -0.02 -0.02 0.08 -0.04 4.32 4.31 3bsqA1 THR 128 HG23 -0.03 -0.02 -0.02 -0.04 1.22 1.11 3bsqA1 THR 129 H -0.02 0.07 0.24 -0.55 8.28 8.03 3bsqA1 THR 129 HA -0.02 0.12 0.59 -0.75 4.39 4.32 3bsqA1 THR 129 HB -0.01 -0.07 0.16 -0.04 4.32 4.35 3bsqA1 THR 129 HG23 -0.00 0.00 -0.04 -0.04 1.22 1.14 3bsqA1 CYS 130 H -0.03 0.64 0.44 -0.55 8.50 9.01 3bsqA1 CYS 130 HA -0.03 0.10 0.97 -0.75 4.58 4.86 3bsqA1 CYS 130 HB2 -0.09 0.00 -0.14 -0.04 2.97 2.71 3bsqA1 CYS 130 HB3 -0.08 0.00 -0.06 -0.04 2.97 2.79 3bsqA1 THR 131 H -0.00 0.73 0.35 -0.55 8.28 8.81 3bsqA1 THR 131 HA 0.03 0.29 1.10 -0.75 4.39 5.05 3bsqA1 THR 131 HB 0.10 -0.06 0.10 -0.04 4.32 4.42 3bsqA1 THR 131 HG23 0.13 0.02 -0.16 -0.04 1.22 1.18 3bsqA1 VAL 132 H 0.04 0.48 0.27 -0.55 8.24 8.48 3bsqA1 VAL 132 HA 0.08 0.40 1.04 -0.75 4.13 4.90 3bsqA1 VAL 132 HB 0.07 -0.07 -0.07 -0.04 2.12 2.01 3bsqA1 VAL 132 HG13 0.08 -0.01 -0.16 -0.04 0.97 0.83 3bsqA1 VAL 132 HG23 0.17 0.04 -0.06 -0.04 0.95 1.06 3bsqA1 SER 133 H 0.06 0.40 0.24 -0.55 8.46 8.62 3bsqA1 SER 133 HA -0.11 0.26 0.95 -0.75 4.49 4.84 3bsqA1 SER 133 HB2 -0.45 0.01 0.09 -0.04 3.95 3.56 3bsqA1 SER 133 HB3 -0.17 -0.01 -0.19 -0.04 3.93 3.52 3bsqA1 GLY 134 H -0.32 0.53 0.39 -0.55 8.43 8.48 3bsqA1 GLY 134 HA2 -0.33 0.05 0.48 -0.51 4.01 3.69 3bsqA1 GLY 134 HA3 -0.05 0.05 0.53 -0.51 4.01 4.02 3bsqA1 TRP 135 H 0.26 0.19 0.10 -0.55 7.97 7.98 3bsqA1 TRP 135 HA 0.04 0.26 0.78 -0.75 4.62 4.95 3bsqA1 TRP 135 HB2 -0.00 -0.03 0.02 -0.04 3.23 3.17 3bsqA1 TRP 135 HB3 0.00 0.09 0.12 -0.04 3.23 3.40 3bsqA1 TRP 135 HD1 -0.01 0.15 -0.58 -0.04 7.22 6.75 3bsqA1 TRP 135 HE1 -0.02 0.24 -0.26 -0.04 10.20 10.13 3bsqA1 TRP 135 HE3 0.02 0.04 -0.00 -0.04 7.59 7.60 3bsqA1 TRP 135 HZ2 0.08 -0.20 -0.24 -0.04 7.44 7.04 3bsqA1 TRP 135 HZ3 0.08 0.29 -0.41 -0.04 7.13 7.04 3bsqA1 TRP 135 HH2 0.13 0.05 -0.27 -0.04 7.19 7.06 3bsqA1 GLY 136 H 0.16 -0.07 -0.32 -0.55 8.43 7.66 3bsqA1 GLY 136 HA2 0.38 0.01 0.46 -0.51 4.01 4.35 3bsqA1 GLY 136 HA3 0.20 -0.05 0.08 -0.51 4.01 3.72 3bsqA1 THR 137 H 0.28 0.20 0.13 -0.55 8.28 8.34 3bsqA1 THR 137 HA -0.20 0.21 0.34 -0.75 4.39 3.99 3bsqA1 THR 137 HB -0.59 -0.07 0.10 -0.04 4.32 3.73 3bsqA1 THR 137 HG23 0.01 0.00 -0.03 -0.04 1.22 1.16 3bsqA1 THR 138 H -0.07 0.23 0.35 -0.55 8.28 8.25 3bsqA1 THR 138 HA 0.01 0.57 0.78 -0.75 4.39 4.99 3bsqA1 THR 138 HB 0.00 -0.11 0.18 -0.04 4.32 4.34 3bsqA1 THR 138 HG23 0.03 0.05 -0.01 -0.04 1.22 1.25 3bsqA1 THR 139 H -0.07 0.02 0.10 -0.55 8.28 7.78 3bsqA1 THR 139 HA -0.02 0.19 0.72 -0.75 4.39 4.53 3bsqA1 THR 139 HB -0.03 0.02 -0.04 -0.04 4.32 4.23 3bsqA1 THR 139 HG23 -0.02 0.01 0.06 -0.04 1.22 1.23 3bsqA1 SER 140 H -0.02 0.35 0.14 -0.55 8.46 8.38 3bsqA1 SER 140 HA 0.01 0.05 0.45 -0.75 4.49 4.25 3bsqA1 SER 140 HB2 0.03 0.10 -0.33 -0.04 3.95 3.71 3bsqA1 SER 140 HB3 -0.00 0.26 -0.04 -0.04 3.93 4.11 3bsqA1 PRO 141 HA 0.03 0.02 0.32 -0.51 4.44 4.30 3bsqA1 PRO 141 HB2 -0.01 0.03 0.06 -0.04 2.28 2.32 3bsqA1 PRO 141 HB3 -0.37 0.03 0.10 -0.04 2.02 1.74 3bsqA1 PRO 141 HG2 -0.04 0.03 -0.01 -0.04 2.03 1.96 3bsqA1 PRO 141 HG3 -0.12 0.06 0.08 -0.04 2.03 2.01 3bsqA1 PRO 141 HD2 -0.05 0.08 0.07 -0.04 3.68 3.75 3bsqA1 PRO 141 HD3 -0.10 0.17 0.44 -0.04 3.65 4.12 3bsqA1 ASP 142 H -0.02 0.11 -0.29 -0.55 8.40 7.65 3bsqA1 ASP 142 HA -0.00 0.06 0.44 -0.75 4.63 4.38 3bsqA1 ASP 142 HB2 -0.02 -0.01 -0.02 -0.04 2.71 2.61 3bsqA1 ASP 142 HB3 -0.03 0.02 -0.02 -0.04 2.70 2.63 3bsqA1 VAL 143 H -0.03 0.11 0.22 -0.55 8.24 7.99 3bsqA1 VAL 143 HA -0.22 0.07 0.32 -0.75 4.13 3.55 3bsqA1 VAL 143 HB -0.15 0.02 0.12 -0.04 2.12 2.07 3bsqA1 VAL 143 HG13 -0.01 0.01 0.13 -0.04 0.97 1.06 3bsqA1 VAL 143 HG23 -0.47 -0.01 -0.12 -0.04 0.95 0.31 3bsqA1 THR 144 H -0.36 0.12 0.20 -0.55 8.28 7.69 3bsqA1 THR 144 HA -0.14 0.06 0.27 -0.75 4.39 3.83 3bsqA1 THR 144 HB -0.05 -0.01 0.08 -0.04 4.32 4.29 3bsqA1 THR 144 HG23 -0.02 0.03 0.06 -0.04 1.22 1.24 3bsqA1 PHE 145 H -0.00 0.12 0.06 -0.55 8.34 7.96 3bsqA1 PHE 145 HA 0.06 0.31 0.75 -0.75 4.62 4.99 3bsqA1 PHE 145 HB2 0.03 -0.09 0.13 -0.04 3.15 3.18 3bsqA1 PHE 145 HB3 0.05 0.18 -0.02 -0.04 3.06 3.23 3bsqA1 PHE 145 HD2 0.05 0.16 -0.06 -0.04 7.28 7.39 3bsqA1 PHE 145 HE2 0.04 -0.00 -0.00 -0.04 7.38 7.38 3bsqA1 PHE 145 HZ 0.04 -0.04 -0.04 -0.04 7.32 7.24 3bsqA1 PRO 146 HA 0.12 -0.02 0.53 -0.51 4.44 4.55 3bsqA1 PRO 146 HB2 0.14 0.07 0.03 -0.04 2.28 2.47 3bsqA1 PRO 146 HB3 0.09 -0.03 0.07 -0.04 2.02 2.11 3bsqA1 PRO 146 HG2 0.26 -0.01 0.01 -0.04 2.03 2.25 3bsqA1 PRO 146 HG3 0.12 0.13 0.00 -0.04 2.03 2.24 3bsqA1 PRO 146 HD2 0.38 0.28 0.04 -0.04 3.68 4.34 3bsqA1 PRO 146 HD3 0.16 0.23 0.23 -0.04 3.65 4.23 3bsqA1 SER 147 H 0.11 0.05 0.21 -0.55 8.46 8.28 3bsqA1 SER 147 HA 0.08 0.20 0.78 -0.75 4.49 4.80 3bsqA1 SER 147 HB2 0.07 -0.06 0.09 -0.04 3.95 4.00 3bsqA1 SER 147 HB3 0.04 0.02 0.08 -0.04 3.93 4.03 3bsqA1 ASP 148 H 0.14 -0.02 0.04 -0.55 8.40 8.01 3bsqA1 ASP 148 HA 0.23 0.28 0.83 -0.75 4.63 5.22 3bsqA1 ASP 148 HB2 0.06 -0.05 0.08 -0.04 2.71 2.77 3bsqA1 ASP 148 HB3 0.04 0.10 0.02 -0.04 2.70 2.82 3bsqA1 LEU 149 H 0.12 0.46 0.30 -0.55 8.37 8.70 3bsqA1 LEU 149 HA -1.09 0.10 0.41 -0.75 4.35 3.02 3bsqA1 LEU 149 HB2 -0.57 -0.01 0.13 -0.04 1.64 1.14 3bsqA1 LEU 149 HB3 -0.29 -0.08 0.14 -0.04 1.64 1.36 3bsqA1 LEU 149 HG -0.65 0.09 -0.11 -0.04 1.64 0.92 3bsqA1 LEU 149 HD13 -1.62 0.01 -0.07 -0.04 0.93 -0.79 3bsqA1 LEU 149 HD23 -0.47 -0.03 -0.04 -0.04 0.89 0.31 3bsqA1 MET 150 H -0.44 0.44 0.40 -0.55 8.47 8.33 3bsqA1 MET 150 HA -0.13 0.08 0.87 -0.75 4.52 4.58 3bsqA1 MET 150 HB2 -0.08 0.15 0.07 -0.04 2.15 2.25 3bsqA1 MET 150 HB3 -0.08 0.02 -0.02 -0.04 2.03 1.91 3bsqA1 MET 150 HG2 -0.01 0.14 -0.11 -0.04 2.63 2.61 3bsqA1 MET 150 HG3 -0.04 -0.16 -0.15 -0.04 2.56 2.17 3bsqA1 MET 150 HE3 0.01 0.01 -0.15 -0.04 2.10 1.93 3bsqA1 CYS 151 H -0.07 0.32 0.25 -0.55 8.50 8.45 3bsqA1 CYS 151 HA -0.09 0.25 1.05 -0.75 4.58 5.03 3bsqA1 CYS 151 HB2 -0.09 0.11 -0.04 -0.04 2.97 2.90 3bsqA1 CYS 151 HB3 -0.03 -0.04 -0.15 -0.04 2.97 2.71 3bsqA1 VAL 152 H 0.00 0.65 0.33 -0.55 8.24 8.67 3bsqA1 VAL 152 HA 0.00 0.09 0.62 -0.75 4.13 4.09 3bsqA1 VAL 152 HB 0.00 -0.02 -0.36 -0.04 2.12 1.70 3bsqA1 VAL 152 HG13 0.03 -0.01 -0.31 -0.04 0.97 0.64 3bsqA1 VAL 152 HG23 0.01 0.08 -0.03 -0.04 0.95 0.97 3bsqA1 ASP 153 H 0.01 0.17 0.15 -0.55 8.40 8.18 3bsqA1 ASP 153 HA 0.01 0.34 1.15 -0.75 4.63 5.38 3bsqA1 ASP 153 HB2 0.01 -0.02 0.11 -0.04 2.71 2.77 3bsqA1 ASP 153 HB3 0.00 -0.02 0.00 -0.04 2.70 2.64 3bsqA1 VAL 154 H -0.01 0.46 0.30 -0.55 8.24 8.44 3bsqA1 VAL 154 HA 0.00 0.11 0.62 -0.75 4.13 4.11 3bsqA1 VAL 154 HB 0.01 -0.03 -0.50 -0.04 2.12 1.55 3bsqA1 VAL 154 HG13 -0.05 -0.02 -0.39 -0.04 0.97 0.48 3bsqA1 VAL 154 HG23 0.04 -0.01 -0.22 -0.04 0.95 0.72 3bsqA1 LYS 155 H -0.01 0.56 0.21 -0.55 8.42 8.62 3bsqA1 LYS 155 HA -0.03 0.25 0.89 -0.75 4.32 4.69 3bsqA1 LYS 155 HB2 -0.01 0.11 0.17 -0.04 1.87 2.10 3bsqA1 LYS 155 HB3 -0.01 0.03 0.02 -0.04 1.79 1.78 3bsqA1 LYS 155 HG2 -0.01 -0.10 -0.04 -0.04 1.46 1.27 3bsqA1 LYS 155 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.44 3bsqA1 LYS 155 HD2 -0.01 0.19 -0.01 -0.04 1.69 1.82 3bsqA1 LYS 155 HD3 -0.01 -0.02 -0.22 -0.04 1.68 1.38 3bsqA1 LYS 155 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.90 3bsqA1 LYS 155 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 3bsqA1 LEU 156 H -0.04 0.54 0.14 -0.55 8.37 8.47 3bsqA1 LEU 156 HA -0.05 0.21 0.78 -0.75 4.35 4.54 3bsqA1 LEU 156 HB2 -0.03 -0.10 0.15 -0.04 1.64 1.62 3bsqA1 LEU 156 HB3 -0.03 0.02 -0.06 -0.04 1.64 1.52 3bsqA1 LEU 156 HG -0.07 0.07 -0.09 -0.04 1.64 1.52 3bsqA1 LEU 156 HD13 -0.05 0.01 -0.19 -0.04 0.93 0.66 3bsqA1 LEU 156 HD23 -0.12 -0.01 -0.17 -0.04 0.89 0.55 3bsqA1 ILE 157 H -0.01 0.70 0.28 -0.55 8.25 8.67 3bsqA1 ILE 157 HA -0.00 0.09 0.90 -0.75 4.18 4.41 3bsqA1 ILE 157 HB 0.02 -0.01 -0.09 -0.04 1.89 1.76 3bsqA1 ILE 157 HG12 0.00 0.03 -0.28 -0.04 1.49 1.20 3bsqA1 ILE 157 HG13 0.00 0.10 -0.31 -0.04 1.21 0.96 3bsqA1 ILE 157 HG23 0.01 0.02 -0.14 -0.04 0.93 0.78 3bsqA1 ILE 157 HD13 0.01 -0.01 -0.30 -0.04 0.88 0.54 3bsqA1 SER 158 H 0.00 0.13 0.14 -0.55 8.46 8.19 3bsqA1 SER 158 HA 0.01 0.18 0.40 -0.75 4.49 4.32 3bsqA1 SER 158 HB2 0.01 0.04 0.13 -0.04 3.95 4.09 3bsqA1 SER 158 HB3 0.00 0.10 0.16 -0.04 3.93 4.15 3bsqA1 PRO 159 HA 0.04 0.12 0.40 -0.51 4.44 4.49 3bsqA1 PRO 159 HB2 0.02 -0.01 0.04 -0.04 2.28 2.30 3bsqA1 PRO 159 HB3 0.03 0.10 0.06 -0.04 2.02 2.17 3bsqA1 PRO 159 HG2 0.02 0.05 0.12 -0.04 2.03 2.17 3bsqA1 PRO 159 HG3 0.02 0.16 0.15 -0.04 2.03 2.32 3bsqA1 PRO 159 HD2 0.01 0.06 0.25 -0.04 3.68 3.96 3bsqA1 PRO 159 HD3 0.01 0.22 0.26 -0.04 3.65 4.10 3bsqA1 GLN 160 H 0.02 0.11 -0.22 -0.55 8.47 7.83 3bsqA1 GLN 160 HA 0.02 0.10 0.31 -0.75 4.36 4.04 3bsqA1 GLN 160 HB2 0.01 -0.01 0.08 -0.04 2.15 2.19 3bsqA1 GLN 160 HB3 0.01 0.02 -0.03 -0.04 2.02 1.98 3bsqA1 GLN 160 HG2 0.01 0.02 0.05 -0.04 2.40 2.45 3bsqA1 GLN 160 HG3 0.01 0.01 0.01 -0.04 2.39 2.38 3bsqA1 GLN 160 HE21 0.00 0.01 -0.02 -0.04 6.97 6.93 3bsqA1 GLN 160 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.64 3bsqA1 ASP 161 H 0.01 0.07 -0.25 -0.55 8.40 7.69 3bsqA1 ASP 161 HA 0.00 0.11 0.61 -0.75 4.63 4.59 3bsqA1 ASP 161 HB2 0.01 0.03 0.08 -0.04 2.71 2.79 3bsqA1 ASP 161 HB3 -0.00 0.07 -0.09 -0.04 2.70 2.64 3bsqA1 CYS 162 H 0.03 0.60 -0.11 -0.55 8.50 8.47 3bsqA1 CYS 162 HA 0.03 0.07 0.28 -0.75 4.58 4.21 3bsqA1 CYS 162 HB2 0.05 0.05 -0.07 -0.04 2.97 2.95 3bsqA1 CYS 162 HB3 0.08 0.03 -0.01 -0.04 2.97 3.02 3bsqA1 THR 163 H 0.05 0.60 -0.30 -0.55 8.28 8.08 3bsqA1 THR 163 HA 0.11 0.01 0.20 -0.75 4.39 3.96 3bsqA1 THR 163 HB 0.05 0.32 0.08 -0.04 4.32 4.72 3bsqA1 THR 163 HG23 0.03 0.07 -0.12 -0.04 1.22 1.16 3bsqA1 LYS 164 H 0.02 0.34 -0.44 -0.55 8.42 7.78 3bsqA1 LYS 164 HA 0.01 -0.02 0.37 -0.75 4.32 3.93 3bsqA1 VAL 165 H -0.03 0.52 -0.45 -0.55 8.24 7.72 3bsqA1 VAL 165 HA -0.13 0.13 0.80 -0.75 4.13 4.18 3bsqA1 VAL 165 HB -0.63 0.07 0.11 -0.04 2.12 1.63 3bsqA1 VAL 165 HG13 -0.57 -0.04 0.04 -0.04 0.97 0.36 3bsqA1 VAL 165 HG23 -0.16 0.03 0.04 -0.04 0.95 0.82 3bsqA1 TYR 166 H 0.11 0.36 -0.03 -0.55 8.29 8.18 3bsqA1 TYR 166 HA 0.12 0.12 0.32 -0.75 4.56 4.37 3bsqA1 TYR 166 HB2 0.10 0.14 -0.04 -0.04 3.06 3.22 3bsqA1 TYR 166 HB3 0.26 -0.10 0.03 -0.04 2.98 3.14 3bsqA1 TYR 166 HD2 0.10 0.00 -0.12 -0.04 7.15 7.09 3bsqA1 TYR 166 HE2 0.04 0.03 -0.13 -0.04 6.85 6.75 3bsqA1 LYS 167 H 0.11 0.22 -0.13 -0.55 8.42 8.07 3bsqA1 LYS 167 HA 0.09 0.23 0.27 -0.75 4.32 4.16 3bsqA1 LYS 167 HB2 0.06 -0.20 0.21 -0.04 1.87 1.89 3bsqA1 LYS 167 HB3 0.05 0.02 0.08 -0.04 1.79 1.90 3bsqA1 LYS 167 HG2 0.05 0.16 -0.07 -0.04 1.46 1.56 3bsqA1 LYS 167 HG3 0.06 -0.00 -0.05 -0.04 1.46 1.42 3bsqA1 LYS 167 HD2 0.03 -0.06 0.00 -0.04 1.69 1.62 3bsqA1 LYS 167 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.64 3bsqA1 LYS 167 HE2 0.01 0.16 -0.01 -0.04 2.99 3.11 3bsqA1 LYS 167 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 3bsqA1 ASP 168 H 0.06 0.07 0.14 -0.55 8.40 8.11 3bsqA1 ASP 168 HA 0.05 0.02 0.50 -0.75 4.63 4.45 3bsqA1 ASP 168 HB2 0.04 -0.05 0.11 -0.04 2.71 2.77 3bsqA1 ASP 168 HB3 0.02 0.03 -0.12 -0.04 2.70 2.59 3bsqA1 LEU 169 H 0.10 0.24 -0.16 -0.55 8.37 8.01 3bsqA1 LEU 169 HA 0.01 -0.08 0.06 -0.75 4.35 3.59 3bsqA1 LEU 169 HB2 0.21 0.17 0.04 -0.04 1.64 2.02 3bsqA1 LEU 169 HB3 -0.16 -0.11 0.03 -0.04 1.64 1.36 3bsqA1 LEU 169 HG 0.03 -0.10 0.01 -0.04 1.64 1.54 3bsqA1 LEU 169 HD13 0.06 0.01 -0.04 -0.04 0.93 0.92 3bsqA1 LEU 169 HD23 -0.18 -0.01 -0.01 -0.04 0.89 0.64 3bsqA1 LEU 170 H 0.16 0.36 -0.41 -0.55 8.37 7.93 3bsqA1 LEU 170 HA 0.22 -0.05 0.48 -0.75 4.35 4.25 3bsqA1 LEU 170 HB2 0.12 0.09 -0.01 -0.04 1.64 1.80 3bsqA1 LEU 170 HB3 0.11 -0.01 -0.05 -0.04 1.64 1.65 3bsqA1 LEU 170 HG 0.25 0.08 -0.14 -0.04 1.64 1.79 3bsqA1 LEU 170 HD13 0.15 -0.00 -0.25 -0.04 0.93 0.79 3bsqA1 LEU 170 HD23 0.09 -0.01 -0.15 -0.04 0.89 0.78 3bsqA1 GLU 171 H 0.13 0.08 0.24 -0.55 8.60 8.51 3bsqA1 GLU 171 HA 0.06 0.27 0.82 -0.75 4.29 4.69 3bsqA1 GLU 171 HB2 0.10 -0.13 0.08 -0.04 2.09 2.10 3bsqA1 GLU 171 HB3 0.06 -0.06 0.18 -0.04 1.99 2.12 3bsqA1 GLU 171 HG2 0.09 0.11 -0.19 -0.04 2.34 2.31 3bsqA1 GLU 171 HG3 0.07 -0.08 0.00 -0.04 2.34 2.29 3bsqA1 ASN 172 H 0.04 0.19 0.16 -0.55 8.53 8.37 3bsqA1 ASN 172 HA 0.03 0.15 0.40 -0.75 4.76 4.59 3bsqA1 ASN 172 HB2 0.00 0.04 0.13 -0.04 2.88 3.02 3bsqA1 ASN 172 HB3 0.02 0.03 0.13 -0.04 2.79 2.92 3bsqA1 ASN 172 HD21 -0.00 0.01 0.03 -0.04 7.03 7.03 3bsqA1 ASN 172 HD22 0.00 0.02 0.05 -0.04 7.74 7.77 3bsqA1 SER 173 H 0.06 -0.05 -0.41 -0.55 8.46 7.52 3bsqA1 SER 173 HA 0.05 0.24 0.79 -0.75 4.49 4.81 3bsqA1 SER 173 HB2 0.26 -0.00 0.15 -0.04 3.95 4.32 3bsqA1 SER 173 HB3 -0.05 0.06 0.04 -0.04 3.93 3.93 3bsqA1 MET 174 H 0.09 0.46 -0.12 -0.55 8.47 8.35 3bsqA1 MET 174 HA 0.10 0.04 1.19 -0.75 4.52 5.10 3bsqA1 MET 174 HB2 0.10 0.03 0.18 -0.04 2.15 2.42 3bsqA1 MET 174 HB3 0.04 0.14 0.14 -0.04 2.03 2.31 3bsqA1 MET 174 HG2 0.20 -0.02 0.04 -0.04 2.63 2.80 3bsqA1 MET 174 HG3 0.16 -0.18 -0.04 -0.04 2.56 2.46 3bsqA1 MET 174 HE3 0.22 0.03 -0.19 -0.04 2.10 2.12 3bsqA1 LEU 175 H 0.06 1.23 0.43 -0.55 8.37 9.54 3bsqA1 LEU 175 HA 0.03 0.14 0.87 -0.75 4.35 4.63 3bsqA1 LEU 175 HB2 0.04 -0.04 -0.27 -0.04 1.64 1.33 3bsqA1 LEU 175 HB3 0.09 -0.10 -0.15 -0.04 1.64 1.44 3bsqA1 LEU 175 HG -0.06 0.06 -0.34 -0.04 1.64 1.26 3bsqA1 LEU 175 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.85 3bsqA1 LEU 175 HD23 -0.08 -0.02 -0.25 -0.04 0.89 0.51 3bsqA1 CYS 176 H 0.02 0.21 0.19 -0.55 8.50 8.37 3bsqA1 CYS 176 HA 0.08 0.50 1.13 -0.75 4.58 5.54 3bsqA1 CYS 176 HB2 0.03 0.01 0.07 -0.04 2.97 3.05 3bsqA1 CYS 176 HB3 0.05 0.02 -0.00 -0.04 2.97 2.99 3bsqA1 ALA 177 H 0.15 0.47 0.23 -0.55 8.40 8.70 3bsqA1 ALA 177 HA -0.00 0.30 0.88 -0.75 4.34 4.76 3bsqA1 ALA 177 HB3 -0.12 -0.03 -0.30 -0.04 1.41 0.93 3bsqA1 GLY 178 H 0.01 0.77 0.31 -0.55 8.43 8.97 3bsqA1 GLY 178 HA2 0.03 0.13 0.42 -0.51 4.01 4.09 3bsqA1 GLY 178 HA3 0.03 0.07 0.36 -0.51 4.01 3.96 3bsqA1 ILE 179 H 0.01 0.29 0.16 -0.55 8.25 8.16 3bsqA1 ILE 179 HA 0.00 0.17 0.82 -0.75 4.18 4.42 3bsqA1 ILE 179 HB 0.01 0.06 0.07 -0.04 1.89 1.98 3bsqA1 ILE 179 HG12 -0.00 -0.00 0.10 -0.04 1.49 1.54 3bsqA1 ILE 179 HG13 0.00 -0.02 0.01 -0.04 1.21 1.15 3bsqA1 ILE 179 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.80 3bsqA1 ILE 179 HD13 0.00 0.05 -0.06 -0.04 0.88 0.83 3bsqA1 PRO 180 HA -0.01 0.02 0.37 -0.51 4.44 4.32 3bsqA1 PRO 180 HB2 -0.00 0.02 0.08 -0.04 2.28 2.34 3bsqA1 PRO 180 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 3bsqA1 PRO 180 HG2 -0.00 0.05 0.06 -0.04 2.03 2.10 3bsqA1 PRO 180 HG3 -0.00 0.03 0.09 -0.04 2.03 2.10 3bsqA1 PRO 180 HD2 -0.00 0.10 0.25 -0.04 3.68 3.99 3bsqA1 PRO 180 HD3 -0.00 0.12 0.15 -0.04 3.65 3.88 3bsqA1 ASP 181 H -0.01 0.14 0.02 -0.55 8.40 8.00 3bsqA1 ASP 181 HA -0.01 -0.02 0.32 -0.75 4.63 4.16 3bsqA1 ASP 181 HB2 -0.00 -0.14 0.12 -0.04 2.71 2.64 3bsqA1 ASP 181 HB3 -0.00 0.11 -0.10 -0.04 2.70 2.66 3bsqA1 SER 182 H -0.00 0.59 -0.05 -0.55 8.46 8.46 3bsqA1 SER 182 HA 0.00 0.01 0.34 -0.75 4.49 4.08 3bsqA1 SER 182 HB2 -0.00 -0.19 -0.44 -0.04 3.95 3.28 3bsqA1 SER 182 HB3 0.00 -0.03 0.07 -0.04 3.93 3.93 3bsqA1 LYS 183 H 0.00 0.10 0.05 -0.55 8.42 8.02 3bsqA1 LYS 183 HA 0.01 0.01 0.21 -0.75 4.32 3.79 3bsqA1 LYS 183 HB2 -0.00 -0.13 -0.02 -0.04 1.87 1.67 3bsqA1 LYS 183 HB3 -0.00 0.08 0.05 -0.04 1.79 1.88 3bsqA1 LYS 183 HG2 -0.00 0.28 0.27 -0.04 1.46 1.98 3bsqA1 LYS 183 HG3 -0.01 -0.09 0.18 -0.04 1.46 1.50 3bsqA1 LYS 183 HD2 -0.00 -0.03 0.07 -0.04 1.69 1.68 3bsqA1 LYS 183 HD3 -0.00 -0.00 0.11 -0.04 1.68 1.74 3bsqA1 LYS 183 HE2 -0.01 -0.06 0.07 -0.04 2.99 2.95 3bsqA1 LYS 183 HE3 -0.01 -0.04 0.08 -0.04 2.99 2.98 3bsqA1 LYS 184 H 0.01 -0.01 -0.03 -0.55 8.42 7.83 3bsqA1 LYS 184 HA 0.01 0.39 0.23 -0.75 4.32 4.20 3bsqA1 LYS 184 HB2 0.01 -0.17 -0.32 -0.04 1.87 1.35 3bsqA1 LYS 184 HB3 0.01 -0.02 0.05 -0.04 1.79 1.79 3bsqA1 LYS 184 HG2 0.01 0.20 0.03 -0.04 1.46 1.65 3bsqA1 LYS 184 HG3 0.00 -0.01 -0.01 -0.04 1.46 1.41 3bsqA1 LYS 184 HD2 0.01 -0.08 -0.03 -0.04 1.69 1.54 3bsqA1 LYS 184 HD3 0.01 0.04 0.00 -0.04 1.68 1.69 3bsqA1 LYS 184 HE2 0.00 0.03 0.04 -0.04 2.99 3.02 3bsqA1 LYS 184 HE3 0.00 -0.07 0.04 -0.04 2.99 2.92 3bsqA1 ASN 185 H 0.02 0.27 0.19 -0.55 8.53 8.47 3bsqA1 ASN 185 HA 0.05 0.07 -0.02 -0.75 4.76 4.11 3bsqA1 ASN 185 HB2 0.06 -0.30 0.23 -0.04 2.88 2.83 3bsqA1 ASN 185 HB3 0.06 0.19 0.35 -0.04 2.79 3.35 3bsqA1 ASN 185 HD21 0.03 0.06 -0.11 -0.04 7.03 6.97 3bsqA1 ASN 185 HD22 0.03 -0.13 0.00 -0.04 7.74 7.60 3bsqA1 ALA 186 H 0.04 0.07 0.05 -0.55 8.40 8.02 3bsqA1 ALA 186 HA 0.04 0.17 0.35 -0.75 4.34 4.15 3bsqA1 ALA 186 HB3 0.01 -0.01 -0.02 -0.04 1.41 1.36 3bsqA1 CYS 187 H 0.06 0.22 0.07 -0.55 8.50 8.30 3bsqA1 CYS 187 HA 0.06 0.10 0.43 -0.75 4.58 4.41 3bsqA1 CYS 187 HB2 0.05 0.09 -0.39 -0.04 2.97 2.68 3bsqA1 CYS 187 HB3 0.07 0.29 -0.15 -0.04 2.97 3.14 3bsqA1 ASN 188 H 0.10 0.16 0.10 -0.55 8.53 8.34 3bsqA1 ASN 188 HA 0.09 0.00 0.44 -0.75 4.76 4.54 3bsqA1 ASN 188 HB2 0.13 -0.01 0.17 -0.04 2.88 3.13 3bsqA1 ASN 188 HB3 0.19 0.08 0.00 -0.04 2.79 3.03 3bsqA1 ASN 188 HD21 -0.08 0.02 0.03 -0.04 7.03 6.97 3bsqA1 ASN 188 HD22 0.06 0.04 0.04 -0.04 7.74 7.83 3bsqA1 GLY 189 H 0.09 0.14 0.21 -0.55 8.43 8.34 3bsqA1 GLY 189 HA2 0.04 0.22 0.26 -0.51 4.01 4.02 3bsqA1 GLY 189 HA3 0.15 0.16 0.49 -0.51 4.01 4.30 3bsqA1 ASP 190 H 0.11 0.52 -0.25 -0.55 8.40 8.24 3bsqA1 ASP 190 HA 0.12 0.09 0.82 -0.75 4.63 4.91 3bsqA1 ASP 190 HB2 0.07 0.12 0.09 -0.04 2.71 2.95 3bsqA1 ASP 190 HB3 0.06 -0.01 0.04 -0.04 2.70 2.75 3bsqA1 SER 191 H 0.09 0.01 -0.08 -0.55 8.46 7.93 3bsqA1 SER 191 HA 0.08 0.03 0.29 -0.75 4.49 4.13 3bsqA1 SER 191 HB2 0.07 0.04 0.09 -0.04 3.95 4.11 3bsqA1 SER 191 HB3 0.10 0.04 -0.02 -0.04 3.93 4.01 3bsqA1 GLY 192 H 0.05 0.59 0.34 -0.55 8.43 8.86 3bsqA1 GLY 192 HA2 0.02 -0.05 0.35 -0.51 4.01 3.82 3bsqA1 GLY 192 HA3 0.01 0.12 0.65 -0.51 4.01 4.28 3bsqA1 GLY 193 H 0.08 0.34 -0.05 -0.55 8.43 8.26 3bsqA1 GLY 193 HA2 0.12 0.06 0.63 -0.51 4.01 4.31 3bsqA1 GLY 193 HA3 0.10 0.21 0.49 -0.51 4.01 4.30 3bsqA1 PRO 194 HA 0.09 0.18 0.51 -0.51 4.44 4.71 3bsqA1 PRO 194 HB2 0.20 -0.01 -0.05 -0.04 2.28 2.39 3bsqA1 PRO 194 HB3 0.17 0.01 0.07 -0.04 2.02 2.23 3bsqA1 PRO 194 HG2 0.25 -0.00 0.09 -0.04 2.03 2.33 3bsqA1 PRO 194 HG3 0.41 0.02 0.08 -0.04 2.03 2.50 3bsqA1 PRO 194 HD2 0.13 0.17 0.35 -0.04 3.68 4.29 3bsqA1 PRO 194 HD3 0.19 0.25 0.20 -0.04 3.65 4.25 3bsqA1 LEU 195 H 0.01 0.04 -0.07 -0.55 8.37 7.81 3bsqA1 LEU 195 HA -0.01 0.49 0.53 -0.75 4.35 4.61 3bsqA1 LEU 195 HB2 -0.02 0.13 -0.24 -0.04 1.64 1.47 3bsqA1 LEU 195 HB3 -0.09 -0.02 -0.12 -0.04 1.64 1.37 3bsqA1 LEU 195 HG -1.15 -0.03 -0.29 -0.04 1.64 0.12 3bsqA1 LEU 195 HD13 -0.35 -0.03 -0.35 -0.04 0.93 0.16 3bsqA1 LEU 195 HD23 -0.22 0.01 -0.32 -0.04 0.89 0.32 3bsqA1 VAL 196 H -0.10 -0.23 0.46 -0.55 8.24 7.82 3bsqA1 VAL 196 HA -0.12 0.33 0.52 -0.75 4.13 4.10 3bsqA1 VAL 196 HB 0.06 0.28 0.23 -0.04 2.12 2.65 3bsqA1 VAL 196 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.74 3bsqA1 VAL 196 HG23 -0.13 -0.05 -0.05 -0.04 0.95 0.67 3bsqA1 CYS 197 H -0.09 0.62 0.32 -0.55 8.50 8.80 3bsqA1 CYS 197 HA -0.04 0.18 0.96 -0.75 4.58 4.93 3bsqA1 CYS 197 HB2 -0.06 -0.01 0.01 -0.04 2.97 2.87 3bsqA1 CYS 197 HB3 -0.05 0.14 -0.00 -0.04 2.97 3.02 3bsqA1 ARG 198 H -0.03 0.22 0.13 -0.55 8.46 8.24 3bsqA1 ARG 198 HA -0.02 0.01 0.34 -0.75 4.34 3.91 3bsqA1 ARG 198 HB2 -0.03 0.03 0.28 -0.04 1.90 2.14 3bsqA1 ARG 198 HB3 -0.02 0.01 0.15 -0.04 1.80 1.90 3bsqA1 ARG 198 HG2 -0.02 0.05 0.08 -0.04 1.67 1.73 3bsqA1 ARG 198 HG3 -0.03 -0.07 -0.31 -0.04 1.67 1.22 3bsqA1 ARG 198 HD2 -0.02 -0.00 0.02 -0.04 3.22 3.17 3bsqA1 ARG 198 HD3 -0.02 0.00 0.01 -0.04 3.22 3.17 3bsqA1 GLY 199 H -0.06 0.01 -0.22 -0.55 8.43 7.62 3bsqA1 GLY 199 HA2 -0.07 -0.02 0.40 -0.51 4.01 3.81 3bsqA1 GLY 199 HA3 -0.08 0.18 0.68 -0.51 4.01 4.28 3bsqA1 THR 200 H -0.32 -0.01 0.01 -0.55 8.28 7.41 3bsqA1 THR 200 HA -0.16 0.33 0.30 -0.75 4.39 4.10 3bsqA1 THR 200 HB -0.09 -0.00 0.13 -0.04 4.32 4.32 3bsqA1 THR 200 HG23 -0.07 0.11 -0.07 -0.04 1.22 1.15 3bsqA1 LEU 201 H -0.16 0.56 0.22 -0.55 8.37 8.45 3bsqA1 LEU 201 HA -0.15 -0.13 0.72 -0.75 4.35 4.03 3bsqA1 LEU 201 HB2 -0.23 -0.00 0.04 -0.04 1.64 1.40 3bsqA1 LEU 201 HB3 -0.11 0.04 0.16 -0.04 1.64 1.69 3bsqA1 LEU 201 HG -0.03 -0.02 -0.28 -0.04 1.64 1.26 3bsqA1 LEU 201 HD13 -0.05 -0.00 -0.08 -0.04 0.93 0.76 3bsqA1 LEU 201 HD23 -0.03 0.01 -0.11 -0.04 0.89 0.72 3bsqA1 GLN 202 H -0.08 -0.08 0.85 -0.55 8.47 8.61 3bsqA1 GLN 202 HA -0.03 0.09 0.80 -0.75 4.36 4.47 3bsqA1 GLN 202 HB2 -0.10 0.05 -0.04 -0.04 2.15 2.02 3bsqA1 GLN 202 HB3 -0.06 0.01 0.01 -0.04 2.02 1.93 3bsqA1 GLN 202 HG2 -0.07 0.02 -0.06 -0.04 2.40 2.25 3bsqA1 GLN 202 HG3 -0.06 0.05 -0.03 -0.04 2.39 2.31 3bsqA1 GLN 202 HE21 -0.02 0.05 0.23 -0.04 6.97 7.18 3bsqA1 GLN 202 HE22 -0.03 0.10 0.09 -0.04 7.69 7.81 3bsqA1 GLY 203 H -0.04 0.63 0.34 -0.55 8.43 8.81 3bsqA1 GLY 203 HA2 0.05 0.29 0.82 -0.51 4.01 4.67 3bsqA1 GLY 203 HA3 0.01 -0.03 0.19 -0.51 4.01 3.67 3bsqA1 LEU 204 H 0.12 0.29 0.27 -0.55 8.37 8.51 3bsqA1 LEU 204 HA 0.13 0.47 0.71 -0.75 4.35 4.90 3bsqA1 LEU 204 HB2 0.03 -0.07 0.04 -0.04 1.64 1.61 3bsqA1 LEU 204 HB3 0.05 -0.01 -0.08 -0.04 1.64 1.56 3bsqA1 LEU 204 HG 0.03 -0.11 -0.31 -0.04 1.64 1.22 3bsqA1 LEU 204 HD13 -0.02 -0.02 -0.17 -0.04 0.93 0.68 3bsqA1 LEU 204 HD23 0.05 0.07 -0.22 -0.04 0.89 0.76 3bsqA1 VAL 205 H 0.14 0.55 0.12 -0.55 8.24 8.51 3bsqA1 VAL 205 HA -0.45 0.04 0.51 -0.75 4.13 3.48 3bsqA1 VAL 205 HB -0.21 0.02 -0.01 -0.04 2.12 1.88 3bsqA1 VAL 205 HG13 0.11 -0.00 0.07 -0.04 0.97 1.11 3bsqA1 VAL 205 HG23 -0.04 -0.05 -0.28 -0.04 0.95 0.54 3bsqA1 SER 206 H -0.35 0.64 0.90 -0.55 8.46 9.10 3bsqA1 SER 206 HA 0.24 0.14 0.98 -0.75 4.49 5.09 3bsqA1 SER 206 HB2 0.06 -0.04 -0.01 -0.04 3.95 3.91 3bsqA1 SER 206 HB3 -0.10 0.02 -0.29 -0.04 3.93 3.52 3bsqA1 TRP 207 H -0.49 0.54 0.26 -0.55 7.97 7.73 3bsqA1 TRP 207 HA -0.18 0.07 0.40 -0.75 4.62 4.16 3bsqA1 TRP 207 HB2 -0.30 0.07 0.12 -0.04 3.23 3.07 3bsqA1 TRP 207 HB3 -0.44 0.13 0.01 -0.04 3.23 2.89 3bsqA1 TRP 207 HD1 -0.14 -0.06 -0.31 -0.04 7.22 6.68 3bsqA1 TRP 207 HE1 -0.07 -0.03 -0.11 -0.04 10.20 9.94 3bsqA1 TRP 207 HE3 -0.27 0.16 -0.19 -0.04 7.59 7.24 3bsqA1 TRP 207 HZ2 -0.17 0.01 -0.20 -0.04 7.44 7.05 3bsqA1 TRP 207 HZ3 -0.69 0.03 -0.14 -0.04 7.13 6.29 3bsqA1 TRP 207 HH2 -0.52 0.02 -0.13 -0.04 7.19 6.52 3bsqA1 GLY 208 H 0.17 0.26 0.09 -0.55 8.43 8.41 3bsqA1 GLY 208 HA2 -0.13 0.21 0.52 -0.51 4.01 4.10 3bsqA1 GLY 208 HA3 -0.03 -0.01 0.37 -0.51 4.01 3.83 3bsqA1 THR 209 H 0.11 0.12 0.11 -0.55 8.28 8.07 3bsqA1 THR 209 HA 0.20 0.17 0.56 -0.75 4.39 4.57 3bsqA1 THR 209 HB 0.11 0.04 -0.01 -0.04 4.32 4.42 3bsqA1 THR 209 HG23 0.20 0.02 -0.04 -0.04 1.22 1.36 3bsqA1 PHE 210 H 0.20 0.25 0.08 -0.55 8.34 8.31 3bsqA1 PHE 210 HA 0.03 -0.04 0.45 -0.75 4.62 4.30 3bsqA1 PHE 210 HB2 0.03 0.03 -0.08 -0.04 3.15 3.09 3bsqA1 PHE 210 HB3 0.03 0.01 0.09 -0.04 3.06 3.15 3bsqA1 PHE 210 HD2 0.02 -0.03 0.02 -0.04 7.28 7.25 3bsqA1 PHE 210 HE2 0.01 0.01 0.03 -0.04 7.38 7.38 3bsqA1 PHE 210 HZ 0.01 0.01 0.02 -0.04 7.32 7.32 3bsqA1 PRO 211 HA -0.26 -0.01 0.29 -0.51 4.44 3.96 3bsqA1 PRO 211 HB2 -0.12 0.19 -0.38 -0.04 2.28 1.93 3bsqA1 PRO 211 HB3 -0.30 -0.05 -0.08 -0.04 2.02 1.55 3bsqA1 PRO 211 HG2 -0.12 0.03 -0.11 -0.04 2.03 1.79 3bsqA1 PRO 211 HG3 -0.18 0.05 -0.01 -0.04 2.03 1.85 3bsqA1 PRO 211 HD2 -0.19 0.14 0.39 -0.04 3.68 3.98 3bsqA1 PRO 211 HD3 -0.48 0.06 0.14 -0.04 3.65 3.32 3bsqA1 CYS 212 H 0.09 0.04 0.03 -0.55 8.50 8.11 3bsqA1 CYS 212 HA 0.08 0.15 0.34 -0.75 4.58 4.39 3bsqA1 CYS 212 HB2 0.05 -0.01 0.01 -0.04 2.97 2.97 3bsqA1 CYS 212 HB3 0.05 0.20 -0.07 -0.04 2.97 3.11 3bsqA1 GLY 213 H 0.04 0.10 0.12 -0.55 8.43 8.15 3bsqA1 GLY 213 HA2 0.02 0.03 0.15 -0.51 4.01 3.71 3bsqA1 GLY 213 HA3 0.02 0.04 -0.24 -0.51 4.01 3.32 3bsqA1 GLN 214 H 0.01 0.21 0.14 -0.55 8.47 8.29 3bsqA1 GLN 214 HA -0.00 0.15 0.15 -0.75 4.36 3.90 3bsqA1 GLN 214 HB2 -0.01 0.01 -0.18 -0.04 2.15 1.93 3bsqA1 GLN 214 HB3 -0.01 -0.06 -0.10 -0.04 2.02 1.81 3bsqA1 GLN 214 HG2 -0.01 -0.04 0.12 -0.04 2.40 2.42 3bsqA1 GLN 214 HG3 -0.01 0.13 0.17 -0.04 2.39 2.64 3bsqA1 GLN 214 HE21 -0.02 -0.04 0.01 -0.04 6.97 6.88 3bsqA1 GLN 214 HE22 -0.01 0.00 0.03 -0.04 7.69 7.67 3bsqA1 PRO 215 HA -0.00 0.05 -0.16 -0.51 4.44 3.82 3bsqA1 PRO 215 HB2 -0.01 0.03 0.12 -0.04 2.28 2.38 3bsqA1 PRO 215 HB3 -0.01 -0.00 0.01 -0.04 2.02 1.98 3bsqA1 PRO 215 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 3bsqA1 PRO 215 HG3 -0.01 0.15 0.05 -0.04 2.03 2.18 3bsqA1 PRO 215 HD2 -0.01 0.16 0.11 -0.04 3.68 3.90 3bsqA1 PRO 215 HD3 -0.01 0.25 0.28 -0.04 3.65 4.13 3bsqA1 ASN 216 H -0.02 0.15 0.39 -0.55 8.53 8.50 3bsqA1 ASN 216 HA -0.02 0.34 1.04 -0.75 4.76 5.36 3bsqA1 ASN 216 HB2 -0.03 -0.06 0.07 -0.04 2.88 2.81 3bsqA1 ASN 216 HB3 -0.04 0.01 0.21 -0.04 2.79 2.94 3bsqA1 ASN 216 HD21 -0.01 -0.03 -0.11 -0.04 7.03 6.84 3bsqA1 ASN 216 HD22 -0.02 -0.03 -0.05 -0.04 7.74 7.60 3bsqA1 ASP 217 H -0.02 0.27 0.16 -0.55 8.40 8.26 3bsqA1 ASP 217 HA -0.16 0.20 0.73 -0.75 4.63 4.65 3bsqA1 ASP 217 HB2 0.04 -0.06 0.18 -0.04 2.71 2.84 3bsqA1 ASP 217 HB3 -0.07 0.04 0.04 -0.04 2.70 2.67 3bsqA1 PRO 218 HA 0.05 0.04 0.30 -0.51 4.44 4.32 3bsqA1 PRO 218 HB2 0.10 0.09 -0.04 -0.04 2.28 2.39 3bsqA1 PRO 218 HB3 0.06 -0.02 -0.10 -0.04 2.02 1.92 3bsqA1 PRO 218 HG2 0.05 -0.01 -0.05 -0.04 2.03 1.98 3bsqA1 PRO 218 HG3 0.02 0.04 -0.15 -0.04 2.03 1.89 3bsqA1 PRO 218 HD2 -0.02 0.09 0.10 -0.04 3.68 3.80 3bsqA1 PRO 218 HD3 -0.08 0.33 -0.01 -0.04 3.65 3.85 3bsqA1 GLY 219 H 0.05 0.34 0.31 -0.55 8.43 8.59 3bsqA1 GLY 219 HA2 -0.26 0.15 0.84 -0.51 4.01 4.23 3bsqA1 GLY 219 HA3 -0.15 -0.06 0.40 -0.51 4.01 3.69 3bsqA1 VAL 220 H -0.73 0.49 0.38 -0.55 8.24 7.83 3bsqA1 VAL 220 HA -0.21 0.62 0.82 -0.75 4.13 4.60 3bsqA1 VAL 220 HB -1.64 -0.19 0.06 -0.04 2.12 0.31 3bsqA1 VAL 220 HG13 -0.41 0.00 -0.05 -0.04 0.97 0.47 3bsqA1 VAL 220 HG23 -1.56 0.05 -0.30 -0.04 0.95 -0.90 3bsqA1 TYR 221 H -0.23 0.05 0.30 -0.55 8.29 7.85 3bsqA1 TYR 221 HA -0.04 0.38 0.39 -0.75 4.56 4.54 3bsqA1 TYR 221 HB2 -0.09 0.53 0.15 -0.04 3.06 3.60 3bsqA1 TYR 221 HB3 -0.04 -0.00 -0.17 -0.04 2.98 2.73 3bsqA1 TYR 221 HD2 -0.07 0.12 -0.58 -0.04 7.15 6.58 3bsqA1 TYR 221 HE2 -0.04 0.07 -0.22 -0.04 6.85 6.61 3bsqA1 THR 222 H 0.06 0.08 0.19 -0.55 8.28 8.07 3bsqA1 THR 222 HA 0.09 0.15 0.58 -0.75 4.39 4.46 3bsqA1 THR 222 HB -0.01 -0.04 0.19 -0.04 4.32 4.43 3bsqA1 THR 222 HG23 -0.26 0.00 -0.30 -0.04 1.22 0.62 3bsqA1 GLN 223 H 0.15 0.57 0.04 -0.55 8.47 8.69 3bsqA1 GLN 223 HA 0.08 0.30 0.62 -0.75 4.36 4.60 3bsqA1 GLN 223 HB2 0.14 0.12 0.05 -0.04 2.15 2.41 3bsqA1 GLN 223 HB3 0.09 -0.13 0.02 -0.04 2.02 1.96 3bsqA1 GLN 223 HG2 0.04 0.05 -0.07 -0.04 2.40 2.37 3bsqA1 GLN 223 HG3 0.06 0.01 -0.46 -0.04 2.39 1.96 3bsqA1 GLN 223 HE21 0.00 0.00 -0.03 -0.04 6.97 6.91 3bsqA1 GLN 223 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.60 3bsqA1 VAL 224 H 0.07 0.49 0.15 -0.55 8.24 8.40 3bsqA1 VAL 224 HA 0.16 -0.00 0.21 -0.75 4.13 3.75 3bsqA1 VAL 224 HB 0.03 0.12 -0.11 -0.04 2.12 2.13 3bsqA1 VAL 224 HG13 0.06 -0.01 -0.15 -0.04 0.97 0.82 3bsqA1 VAL 224 HG23 0.03 0.02 -0.19 -0.04 0.95 0.76 3bsqA1 CYS 225 H 0.06 0.22 -0.18 -0.55 8.50 8.05 3bsqA1 CYS 225 HA 0.03 0.08 0.27 -0.75 4.58 4.20 3bsqA1 CYS 225 HB2 0.01 0.04 0.07 -0.04 2.97 3.05 3bsqA1 CYS 225 HB3 0.03 0.02 -0.11 -0.04 2.97 2.86 3bsqA1 LYS 226 H 0.12 0.57 -0.61 -0.55 8.42 7.95 3bsqA1 LYS 226 HA -0.10 0.20 0.89 -0.75 4.32 4.56 3bsqA1 LYS 226 HB2 -0.40 0.05 0.06 -0.04 1.87 1.54 3bsqA1 LYS 226 HB3 -0.31 -0.05 0.16 -0.04 1.79 1.55 3bsqA1 LYS 226 HG2 -0.05 -0.03 -0.35 -0.04 1.46 0.99 3bsqA1 LYS 226 HG3 -0.01 0.04 -0.03 -0.04 1.46 1.41 3bsqA1 LYS 226 HD2 -0.07 0.01 -0.03 -0.04 1.69 1.56 3bsqA1 LYS 226 HD3 -0.10 -0.03 -0.01 -0.04 1.68 1.50 3bsqA1 LYS 226 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.86 3bsqA1 LYS 226 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85 3bsqA1 PHE 227 H 0.18 0.63 0.05 -0.55 8.34 8.65 3bsqA1 PHE 227 HA 0.09 0.17 0.95 -0.75 4.62 5.08 3bsqA1 PHE 227 HB2 0.07 0.11 0.00 -0.04 3.15 3.29 3bsqA1 PHE 227 HB3 0.18 -0.08 0.07 -0.04 3.06 3.19 3bsqA1 PHE 227 HD2 -0.21 0.09 -0.07 -0.04 7.28 7.05 3bsqA1 PHE 227 HE2 -0.46 0.04 -0.03 -0.04 7.38 6.89 3bsqA1 PHE 227 HZ -0.18 -0.12 -0.00 -0.04 7.32 6.97 3bsqA1 THR 228 H 0.12 0.23 -0.01 -0.55 8.28 8.07 3bsqA1 THR 228 HA 0.12 0.03 0.28 -0.75 4.39 4.06 3bsqA1 THR 228 HB 0.03 0.02 0.02 -0.04 4.32 4.35 3bsqA1 THR 228 HG23 0.05 0.07 -0.01 -0.04 1.22 1.29 3bsqA1 LYS 229 H 0.09 0.09 -0.39 -0.55 8.42 7.65 3bsqA1 LYS 229 HA 0.03 0.10 0.39 -0.75 4.32 4.08 3bsqA1 LYS 229 HB2 0.04 0.03 0.03 -0.04 1.87 1.92 3bsqA1 LYS 229 HB3 0.09 -0.05 0.03 -0.04 1.79 1.83 3bsqA1 LYS 229 HG2 0.05 0.01 -0.06 -0.04 1.46 1.42 3bsqA1 LYS 229 HG3 0.06 0.03 -0.25 -0.04 1.46 1.26 3bsqA1 LYS 229 HD2 0.01 0.00 0.00 -0.04 1.69 1.67 3bsqA1 LYS 229 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 3bsqA1 LYS 229 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.93 3bsqA1 LYS 229 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 3bsqA1 TRP 230 H 0.35 0.09 -0.09 -0.55 7.97 7.77 3bsqA1 TRP 230 HA 0.03 0.04 0.40 -0.75 4.62 4.33 3bsqA1 TRP 230 HB2 0.20 -0.04 0.12 -0.04 3.23 3.47 3bsqA1 TRP 230 HB3 0.26 0.10 0.15 -0.04 3.23 3.70 3bsqA1 TRP 230 HD1 -0.01 -0.00 0.02 -0.04 7.22 7.19 3bsqA1 TRP 230 HE1 -0.08 0.05 -0.00 -0.04 10.20 10.13 3bsqA1 TRP 230 HE3 0.14 0.03 -0.17 -0.04 7.59 7.54 3bsqA1 TRP 230 HZ2 0.08 0.10 -0.40 -0.04 7.44 7.18 3bsqA1 TRP 230 HZ3 0.01 -0.04 -0.22 -0.04 7.13 6.83 3bsqA1 TRP 230 HH2 0.07 0.00 -0.12 -0.04 7.19 7.10 3bsqA1 ILE 231 H 0.35 0.60 -0.22 -0.55 8.25 8.43 3bsqA1 ILE 231 HA -0.35 -0.02 0.22 -0.75 4.18 3.27 3bsqA1 ILE 231 HB 0.06 0.09 0.09 -0.04 1.89 2.08 3bsqA1 ILE 231 HG12 0.27 -0.03 -0.10 -0.04 1.49 1.58 3bsqA1 ILE 231 HG13 0.54 0.06 -0.13 -0.04 1.21 1.64 3bsqA1 ILE 231 HG23 -0.10 -0.01 -0.17 -0.04 0.93 0.62 3bsqA1 ILE 231 HD13 0.16 -0.03 -0.18 -0.04 0.88 0.79 3bsqA1 ASN 232 H -0.10 0.45 -0.05 -0.55 8.53 8.28 3bsqA1 ASN 232 HA -0.31 0.03 0.31 -0.75 4.76 4.03 3bsqA1 ASN 232 HB2 -0.11 0.02 -0.02 -0.04 2.88 2.73 3bsqA1 ASN 232 HB3 -0.14 -0.05 0.08 -0.04 2.79 2.65 3bsqA1 ASN 232 HD21 -0.03 -0.03 0.02 -0.04 7.03 6.95 3bsqA1 ASN 232 HD22 -0.07 -0.04 0.01 -0.04 7.74 7.60 3bsqA1 ASP 233 H -0.18 0.44 -0.21 -0.55 8.40 7.91 3bsqA1 ASP 233 HA -0.16 0.02 0.58 -0.75 4.63 4.32 3bsqA1 ASP 233 HB2 -0.15 0.06 0.15 -0.04 2.71 2.72 3bsqA1 ASP 233 HB3 -0.15 -0.06 -0.03 -0.04 2.70 2.42 3bsqA1 THR 234 H -0.64 0.77 -0.10 -0.55 8.28 7.76 3bsqA1 THR 234 HA -0.45 -0.03 0.18 -0.75 4.39 3.34 3bsqA1 THR 234 HB -1.15 0.05 0.01 -0.04 4.32 3.19 3bsqA1 THR 234 HG23 -0.52 -0.04 -0.05 -0.04 1.22 0.57 3bsqA1 MET 235 H -0.61 0.24 -0.41 -0.55 8.47 7.14 3bsqA1 MET 235 HA -0.45 0.11 0.76 -0.75 4.52 4.18 3bsqA1 MET 235 HB2 -0.41 -0.05 0.07 -0.04 2.15 1.72 3bsqA1 MET 235 HB3 -1.39 -0.07 0.02 -0.04 2.03 0.54 3bsqA1 MET 235 HG2 -0.96 0.10 -0.05 -0.04 2.63 1.68 3bsqA1 MET 235 HG3 -0.51 -0.00 0.07 -0.04 2.56 2.08 3bsqA1 MET 235 HE3 -0.22 -0.02 -0.17 -0.04 2.10 1.64 3bsqA1 LYS 236 H -0.12 0.00 0.09 -0.55 8.42 7.83 3bsqA1 LYS 236 HA -0.07 0.89 0.58 -0.75 4.32 4.96 3bsqA1 LYS 236 HB2 0.32 -0.18 -0.16 -0.04 1.87 1.81 3bsqA1 LYS 236 HB3 0.11 -0.00 -0.04 -0.04 1.79 1.81 3bsqA1 LYS 236 HG2 -0.04 -0.03 -0.29 -0.04 1.46 1.07 3bsqA1 LYS 236 HG3 0.07 -0.08 -0.07 -0.04 1.46 1.34 3bsqA1 LYS 236 HD2 -0.05 -0.06 0.02 -0.04 1.69 1.55 3bsqA1 LYS 236 HD3 -0.01 -0.05 0.06 -0.04 1.68 1.63 3bsqA1 LYS 236 HE2 -0.09 -0.07 0.11 -0.04 2.99 2.90 3bsqA1 LYS 236 HE3 -0.09 0.00 0.78 -0.04 2.99 3.64 3bsqA1 HIS 237 H -0.57 0.01 0.08 -0.55 8.41 7.38 3bsqA1 HIS 237 HA 0.08 -0.39 0.36 -0.75 4.63 3.93 3bsqA1 HIS 237 HB2 -0.06 0.18 0.01 -0.04 3.26 3.35 3bsqA1 HIS 237 HB3 0.12 0.05 -0.06 -0.04 3.20 3.26 3bsqA1 HIS 237 HD2 0.00 0.21 0.06 -0.04 6.97 7.20 3bsqA1 HIS 237 HE1 -0.37 -0.03 0.00 -0.04 7.75 7.31 3bsqA1 HIS 238 H -0.53 0.13 0.02 -0.55 8.41 7.48 3bsqA1 HIS 238 HA 0.15 0.16 0.13 -0.75 4.63 4.32 3bsqA1 HIS 238 HB2 0.06 0.02 0.02 -0.04 3.26 3.33 3bsqA1 HIS 238 HB3 0.07 0.07 0.05 -0.04 3.20 3.34 3bsqA1 HIS 238 HD2 0.06 0.02 0.02 -0.04 6.97 7.02 3bsqA1 HIS 238 HE1 0.04 0.04 -0.13 -0.04 7.75 7.66