============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. HIS 12 0.900 16.061 15.556 50.336 -99.200 -91.000 TYR 15 0.840 29.307 16.265 48.418 -99.200 -91.000 PHE 19 1.000 35.907 25.916 47.688 -99.200 -91.000 TYR 41 0.840 5.689 14.400 38.425 -99.200 -91.000 PHE 53 1.000 17.445 -1.266 34.417 -99.200 -91.000 HIS 55 0.900 26.409 2.044 38.693 -99.200 -91.000 TRP 57 1.040 22.722 8.046 32.383 -99.200 -91.000 TRP6 57 1.020 24.625 9.453 32.610 -99.200 -91.000 PHE 60 1.000 22.592 18.150 37.736 -99.200 -91.000 PHE 65 1.000 26.190 24.693 22.689 -99.200 -91.000 HIS 71 0.900 27.224 30.958 34.440 -99.200 -91.000 PHE 93 1.000 11.916 9.482 51.433 -99.200 -91.000 HIS 95 0.900 17.380 5.585 51.341 -99.200 -91.000 PHE 108 1.000 14.606 20.347 35.435 -99.200 -91.000 TYR 113 0.840 25.783 4.228 32.828 -99.200 -91.000 TYR 116 0.840 24.848 -2.517 22.943 -99.200 -91.000 PHE 133 1.000 40.054 14.458 61.847 -99.200 -91.000 HIS 150 0.900 30.689 5.252 59.234 -99.200 -91.000 PHE 154 1.000 30.740 13.889 53.893 -99.200 -91.000 TYR 164 0.840 42.707 27.624 52.216 -99.200 -91.000 TYR 169 0.840 26.159 15.446 56.262 -99.200 -91.000 PHE 171 1.000 27.899 18.864 61.597 -99.200 -91.000 TRP 175 1.040 41.420 22.920 54.869 -99.200 -91.000 TRP6 175 1.020 39.432 23.395 53.681 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xqbB1 ASN 2 HA -0.02 -0.08 0.15 -0.75 4.76 4.06 1xqbB1 ASN 2 HB2 -0.01 0.07 0.00 -0.04 2.88 2.89 1xqbB1 ASN 2 HB3 -0.01 -0.17 0.13 -0.04 2.79 2.69 1xqbB1 ASN 2 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 1xqbB1 ASN 2 HD22 -0.01 0.03 0.01 -0.04 7.74 7.72 1xqbB1 ASP 3 H -0.02 -0.02 0.06 -0.55 8.40 7.87 1xqbB1 ASP 3 HA -0.03 0.10 0.38 -0.75 4.63 4.33 1xqbB1 ASP 3 HB2 -0.02 -0.03 0.05 -0.04 2.71 2.67 1xqbB1 ASP 3 HB3 -0.02 -0.10 0.17 -0.04 2.70 2.70 1xqbB1 LEU 4 H -0.04 0.22 0.11 -0.55 8.37 8.11 1xqbB1 LEU 4 HA -0.03 0.06 0.48 -0.75 4.35 4.10 1xqbB1 LEU 4 HB2 -0.05 0.21 -0.14 -0.04 1.64 1.61 1xqbB1 LEU 4 HB3 -0.07 -0.04 -0.03 -0.04 1.64 1.46 1xqbB1 LEU 4 HG -0.07 0.01 -0.30 -0.04 1.64 1.24 1xqbB1 LEU 4 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.88 1xqbB1 LEU 4 HD23 -0.08 -0.00 -0.10 -0.04 0.89 0.67 1xqbB1 THR 5 H -0.03 0.19 0.09 -0.55 8.28 7.98 1xqbB1 THR 5 HA -0.05 0.16 0.99 -0.75 4.39 4.74 1xqbB1 THR 5 HB -0.01 -0.02 0.12 -0.04 4.32 4.37 1xqbB1 THR 5 HG23 0.00 0.01 -0.13 -0.04 1.22 1.06 1xqbB1 LEU 6 H -0.10 0.17 0.14 -0.55 8.37 8.03 1xqbB1 LEU 6 HA -0.08 0.14 0.76 -0.75 4.35 4.41 1xqbB1 LEU 6 HB2 -0.41 -0.02 0.01 -0.04 1.64 1.18 1xqbB1 LEU 6 HB3 -0.40 0.07 -0.10 -0.04 1.64 1.18 1xqbB1 LEU 6 HG -0.27 0.01 -0.09 -0.04 1.64 1.25 1xqbB1 LEU 6 HD13 -0.86 0.00 -0.09 -0.04 0.93 -0.06 1xqbB1 LEU 6 HD23 -0.19 0.02 -0.16 -0.04 0.89 0.52 1xqbB1 SER 7 H 0.04 0.21 0.15 -0.55 8.46 8.31 1xqbB1 SER 7 HA 0.13 0.18 0.87 -0.75 4.49 4.92 1xqbB1 SER 7 HB2 0.18 0.10 -0.02 -0.04 3.95 4.17 1xqbB1 SER 7 HB3 0.10 -0.03 -0.04 -0.04 3.93 3.92 1xqbB1 PRO 8 HA 0.06 0.16 0.52 -0.51 4.44 4.66 1xqbB1 PRO 8 HB2 0.04 -0.01 0.10 -0.04 2.28 2.37 1xqbB1 PRO 8 HB3 -0.08 0.03 0.12 -0.04 2.02 2.05 1xqbB1 PRO 8 HG2 0.07 0.01 0.09 -0.04 2.03 2.16 1xqbB1 PRO 8 HG3 0.15 0.04 0.03 -0.04 2.03 2.22 1xqbB1 PRO 8 HD2 0.12 0.07 0.21 -0.04 3.68 4.04 1xqbB1 PRO 8 HD3 0.18 0.20 0.25 -0.04 3.65 4.24 1xqbB1 ILE 9 H -0.05 0.48 0.38 -0.55 8.25 8.51 1xqbB1 ILE 9 HA -0.13 0.18 0.85 -0.75 4.18 4.32 1xqbB1 ILE 9 HB -0.27 -0.09 0.07 -0.04 1.89 1.55 1xqbB1 ILE 9 HG12 -0.07 0.14 -0.29 -0.04 1.49 1.23 1xqbB1 ILE 9 HG13 -0.06 -0.02 -0.32 -0.04 1.21 0.77 1xqbB1 ILE 9 HG23 -0.81 0.04 0.02 -0.04 0.93 0.14 1xqbB1 ILE 9 HD13 -0.05 -0.04 -0.23 -0.04 0.88 0.52 1xqbB1 ALA 10 H -0.05 0.33 0.18 -0.55 8.40 8.32 1xqbB1 ALA 10 HA -0.01 0.09 0.64 -0.75 4.34 4.31 1xqbB1 ALA 10 HB3 -0.04 0.01 -0.18 -0.04 1.41 1.16 1xqbB1 ILE 11 H -0.09 0.68 0.35 -0.55 8.25 8.65 1xqbB1 ILE 11 HA -0.09 0.25 0.86 -0.75 4.18 4.45 1xqbB1 ILE 11 HB -0.09 -0.05 0.06 -0.04 1.89 1.76 1xqbB1 ILE 11 HG12 -0.02 0.09 -0.09 -0.04 1.49 1.43 1xqbB1 ILE 11 HG13 -0.01 -0.07 -0.28 -0.04 1.21 0.81 1xqbB1 ILE 11 HG23 -0.04 0.05 -0.16 -0.04 0.93 0.75 1xqbB1 ILE 11 HD13 0.05 -0.00 -0.04 -0.04 0.88 0.84 1xqbB1 ILE 12 H -0.12 0.54 0.04 -0.55 8.25 8.16 1xqbB1 ILE 12 HA -0.25 0.24 1.24 -0.75 4.18 4.65 1xqbB1 ILE 12 HB -0.10 -0.02 -0.10 -0.04 1.89 1.63 1xqbB1 ILE 12 HG12 -0.06 0.03 -0.35 -0.04 1.49 1.06 1xqbB1 ILE 12 HG13 -0.08 0.05 -0.11 -0.04 1.21 1.03 1xqbB1 ILE 12 HG23 -0.09 0.03 -0.06 -0.04 0.93 0.77 1xqbB1 ILE 12 HD13 -0.07 -0.02 -0.16 -0.04 0.88 0.58 1xqbB1 HIS 13 H -0.23 0.71 0.33 -0.55 8.41 8.67 1xqbB1 HIS 13 HA -0.01 -0.01 0.83 -0.75 4.63 4.69 1xqbB1 HIS 13 HB2 -0.02 -0.05 0.22 -0.04 3.26 3.36 1xqbB1 HIS 13 HB3 -0.01 0.01 0.03 -0.04 3.20 3.18 1xqbB1 HIS 13 HD2 0.06 -0.03 -0.08 -0.04 6.97 6.88 1xqbB1 HIS 13 HE1 0.04 0.01 -0.10 -0.04 7.75 7.65 1xqbB1 THR 14 H 0.04 0.16 0.18 -0.55 8.28 8.12 1xqbB1 THR 14 HA -0.08 0.32 0.84 -0.75 4.39 4.72 1xqbB1 THR 14 HB 0.00 0.00 -0.28 -0.04 4.32 4.00 1xqbB1 THR 14 HG23 -0.05 -0.02 -0.15 -0.04 1.22 0.96 1xqbB1 PRO 15 HA -0.68 -0.03 0.44 -0.51 4.44 3.66 1xqbB1 PRO 15 HB2 -0.75 0.04 0.06 -0.04 2.28 1.59 1xqbB1 PRO 15 HB3 -1.00 -0.04 0.07 -0.04 2.02 1.01 1xqbB1 PRO 15 HG2 -0.60 0.07 0.16 -0.04 2.03 1.62 1xqbB1 PRO 15 HG3 -0.53 0.01 0.10 -0.04 2.03 1.58 1xqbB1 PRO 15 HD2 -0.49 0.10 0.12 -0.04 3.68 3.37 1xqbB1 PRO 15 HD3 -0.22 0.41 0.28 -0.04 3.65 4.08 1xqbB1 TYR 16 H -0.62 0.19 -0.23 -0.55 8.29 7.08 1xqbB1 TYR 16 HA -0.02 0.06 0.55 -0.75 4.56 4.40 1xqbB1 TYR 16 HB2 -0.02 0.03 -0.07 -0.04 3.06 2.96 1xqbB1 TYR 16 HB3 -0.01 -0.00 -0.18 -0.04 2.98 2.74 1xqbB1 TYR 16 HD2 -0.03 0.06 -0.17 -0.04 7.15 6.96 1xqbB1 TYR 16 HE2 -0.02 0.12 -0.00 -0.04 6.85 6.90 1xqbB1 LYS 17 H 0.09 0.28 0.31 -0.55 8.42 8.55 1xqbB1 LYS 17 HA 0.06 0.09 0.60 -0.75 4.32 4.31 1xqbB1 LYS 17 HB2 0.08 -0.02 0.11 -0.04 1.87 1.99 1xqbB1 LYS 17 HB3 0.06 -0.03 0.02 -0.04 1.79 1.80 1xqbB1 LYS 17 HG2 0.02 0.05 0.03 -0.04 1.46 1.53 1xqbB1 LYS 17 HG3 0.05 0.18 -0.03 -0.04 1.46 1.61 1xqbB1 LYS 17 HD2 0.04 -0.04 -0.01 -0.04 1.69 1.64 1xqbB1 LYS 17 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 1xqbB1 LYS 17 HE2 0.02 0.07 -0.22 -0.04 2.99 2.82 1xqbB1 LYS 17 HE3 0.02 -0.04 -0.07 -0.04 2.99 2.85 1xqbB1 GLU 18 H 0.11 0.11 0.07 -0.55 8.60 8.35 1xqbB1 GLU 18 HA 0.08 0.28 0.81 -0.75 4.29 4.71 1xqbB1 GLU 18 HB2 0.10 -0.05 0.17 -0.04 2.09 2.27 1xqbB1 GLU 18 HB3 0.09 0.11 -0.03 -0.04 1.99 2.12 1xqbB1 GLU 18 HG2 0.14 0.03 0.08 -0.04 2.34 2.55 1xqbB1 GLU 18 HG3 0.19 -0.23 -0.13 -0.04 2.34 2.13 1xqbB1 LYS 19 H 0.08 0.18 0.15 -0.55 8.42 8.28 1xqbB1 LYS 19 HA 0.05 0.17 0.40 -0.75 4.32 4.17 1xqbB1 LYS 19 HB2 0.08 -0.05 0.10 -0.04 1.87 1.97 1xqbB1 LYS 19 HB3 0.06 0.09 0.05 -0.04 1.79 1.95 1xqbB1 LYS 19 HG2 0.05 0.05 0.07 -0.04 1.46 1.59 1xqbB1 LYS 19 HG3 0.06 -0.04 0.12 -0.04 1.46 1.56 1xqbB1 LYS 19 HD2 0.03 0.01 0.04 -0.04 1.69 1.73 1xqbB1 LYS 19 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 1xqbB1 LYS 19 HE2 0.05 0.04 0.03 -0.04 2.99 3.07 1xqbB1 LYS 19 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 1xqbB1 PHE 20 H 0.23 0.02 -0.11 -0.55 8.34 7.92 1xqbB1 PHE 20 HA 0.00 0.15 0.38 -0.75 4.62 4.39 1xqbB1 PHE 20 HB2 0.03 -0.05 0.11 -0.04 3.15 3.20 1xqbB1 PHE 20 HB3 0.06 -0.03 -0.00 -0.04 3.06 3.04 1xqbB1 PHE 20 HD2 0.05 0.02 0.05 -0.04 7.28 7.36 1xqbB1 PHE 20 HE2 0.04 0.01 0.03 -0.04 7.38 7.41 1xqbB1 PHE 20 HZ -0.02 -0.00 0.01 -0.04 7.32 7.26 1xqbB1 SER 21 H 0.10 0.13 -0.51 -0.55 8.46 7.64 1xqbB1 SER 21 HA -0.09 0.06 0.42 -0.75 4.49 4.12 1xqbB1 SER 21 HB2 0.15 0.07 0.09 -0.04 3.95 4.22 1xqbB1 SER 21 HB3 0.17 0.01 0.13 -0.04 3.93 4.20 1xqbB1 VAL 22 H -0.13 0.35 -0.34 -0.55 8.24 7.58 1xqbB1 VAL 22 HA -1.00 0.09 0.64 -0.75 4.13 3.10 1xqbB1 VAL 22 HB -0.16 0.09 0.15 -0.04 2.12 2.15 1xqbB1 VAL 22 HG13 -0.28 0.04 -0.07 -0.04 0.97 0.61 1xqbB1 VAL 22 HG23 -0.27 0.01 -0.12 -0.04 0.95 0.53 1xqbB1 PRO 23 HA -0.18 0.07 0.49 -0.51 4.44 4.31 1xqbB1 PRO 23 HB2 -0.12 -0.09 -0.21 -0.04 2.28 1.83 1xqbB1 PRO 23 HB3 -0.13 0.06 0.07 -0.04 2.02 1.98 1xqbB1 PRO 23 HG2 -0.07 0.00 0.08 -0.04 2.03 2.00 1xqbB1 PRO 23 HG3 -0.18 0.03 0.10 -0.04 2.03 1.94 1xqbB1 PRO 23 HD2 -0.49 0.11 0.23 -0.04 3.68 3.49 1xqbB1 PRO 23 HD3 -0.88 0.25 0.38 -0.04 3.65 3.35 1xqbB1 ARG 24 H -0.09 0.14 0.14 -0.55 8.46 8.10 1xqbB1 ARG 24 HA -0.06 0.15 0.42 -0.75 4.34 4.09 1xqbB1 ARG 24 HB2 -0.04 -0.00 0.03 -0.04 1.90 1.85 1xqbB1 ARG 24 HB3 -0.03 0.00 0.15 -0.04 1.80 1.89 1xqbB1 ARG 24 HG2 -0.03 0.03 0.04 -0.04 1.67 1.68 1xqbB1 ARG 24 HG3 -0.06 -0.02 0.12 -0.04 1.67 1.67 1xqbB1 ARG 24 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.18 1xqbB1 ARG 24 HD3 -0.02 0.01 0.03 -0.04 3.22 3.20 1xqbB1 GLN 25 H -0.07 -0.01 -0.65 -0.55 8.47 7.19 1xqbB1 GLN 25 HA -0.03 0.21 0.73 -0.75 4.36 4.51 1xqbB1 GLN 25 HB2 -0.04 -0.01 0.12 -0.04 2.15 2.18 1xqbB1 GLN 25 HB3 -0.03 -0.04 0.09 -0.04 2.02 2.00 1xqbB1 GLN 25 HG2 -0.02 0.19 -0.15 -0.04 2.40 2.37 1xqbB1 GLN 25 HG3 -0.04 -0.08 -0.33 -0.04 2.39 1.90 1xqbB1 GLN 25 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.90 1xqbB1 GLN 25 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.58 1xqbB1 PRO 26 HA -0.00 0.02 0.42 -0.51 4.44 4.38 1xqbB1 PRO 26 HB2 -0.01 0.00 -0.14 -0.04 2.28 2.09 1xqbB1 PRO 26 HB3 0.01 0.30 -0.08 -0.04 2.02 2.21 1xqbB1 PRO 26 HG2 -0.05 -0.00 -0.04 -0.04 2.03 1.89 1xqbB1 PRO 26 HG3 -0.12 0.19 0.04 -0.04 2.03 2.10 1xqbB1 PRO 26 HD2 -0.03 0.07 0.02 -0.04 3.68 3.70 1xqbB1 PRO 26 HD3 -0.05 0.19 -0.53 -0.04 3.65 3.22 1xqbB1 ASN 27 H -0.01 0.09 -0.32 -0.55 8.53 7.74 1xqbB1 ASN 27 HA 0.00 0.13 0.41 -0.75 4.76 4.54 1xqbB1 ASN 27 HB2 -0.02 -0.02 -0.02 -0.04 2.88 2.78 1xqbB1 ASN 27 HB3 -0.02 -0.01 0.03 -0.04 2.79 2.76 1xqbB1 ASN 27 HD21 -0.06 0.03 -0.00 -0.04 7.03 6.96 1xqbB1 ASN 27 HD22 -0.04 -0.02 -0.01 -0.04 7.74 7.62 1xqbB1 LEU 28 H -0.01 0.30 -0.34 -0.55 8.37 7.77 1xqbB1 LEU 28 HA -0.00 0.07 0.52 -0.75 4.35 4.19 1xqbB1 LEU 28 HB2 -0.02 0.07 0.10 -0.04 1.64 1.75 1xqbB1 LEU 28 HB3 -0.01 -0.03 0.01 -0.04 1.64 1.56 1xqbB1 LEU 28 HG -0.02 -0.04 0.01 -0.04 1.64 1.55 1xqbB1 LEU 28 HD13 -0.03 0.00 0.01 -0.04 0.93 0.88 1xqbB1 LEU 28 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.77 1xqbB1 VAL 29 H 0.02 0.18 -0.08 -0.55 8.24 7.81 1xqbB1 VAL 29 HA 0.06 0.02 0.44 -0.75 4.13 3.90 1xqbB1 VAL 29 HB 0.15 0.14 0.24 -0.04 2.12 2.61 1xqbB1 VAL 29 HG13 0.25 -0.09 -0.00 -0.04 0.97 1.09 1xqbB1 VAL 29 HG23 0.00 0.02 -0.02 -0.04 0.95 0.91 1xqbB1 GLU 30 H 0.05 0.23 0.22 -0.55 8.60 8.55 1xqbB1 GLU 30 HA 0.02 0.18 0.35 -0.75 4.29 4.09 1xqbB1 GLU 30 HB2 -0.02 -0.02 0.13 -0.04 2.09 2.14 1xqbB1 GLU 30 HB3 -0.00 0.12 0.10 -0.04 1.99 2.16 1xqbB1 GLU 30 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 1xqbB1 GLU 30 HG3 -0.05 -0.01 -0.22 -0.04 2.34 2.02 1xqbB1 ASP 31 H 0.15 0.00 -0.49 -0.55 8.40 7.52 1xqbB1 ASP 31 HA -0.07 0.24 0.87 -0.75 4.63 4.93 1xqbB1 ASP 31 HB2 0.34 -0.03 -0.03 -0.04 2.71 2.95 1xqbB1 ASP 31 HB3 -0.32 0.01 0.01 -0.04 2.70 2.37 1xqbB1 GLY 32 H 0.18 0.21 -0.16 -0.55 8.43 8.12 1xqbB1 GLY 32 HA2 -0.20 0.04 0.54 -0.51 4.01 3.88 1xqbB1 GLY 32 HA3 0.25 0.07 0.42 -0.51 4.01 4.24 1xqbB1 VAL 33 H -0.15 0.63 -0.17 -0.55 8.24 8.01 1xqbB1 VAL 33 HA -0.02 0.44 0.66 -0.75 4.13 4.45 1xqbB1 VAL 33 HB -0.05 -0.05 -0.00 -0.04 2.12 1.98 1xqbB1 VAL 33 HG13 0.01 0.03 -0.01 -0.04 0.97 0.95 1xqbB1 VAL 33 HG23 -0.03 -0.05 -0.27 -0.04 0.95 0.55 1xqbB1 GLY 34 H -0.01 0.31 0.14 -0.55 8.43 8.32 1xqbB1 GLY 34 HA2 -0.02 0.30 0.89 -0.51 4.01 4.67 1xqbB1 GLY 34 HA3 -0.02 -0.03 0.32 -0.51 4.01 3.76 1xqbB1 ILE 35 H 0.01 0.47 0.32 -0.55 8.25 8.50 1xqbB1 ILE 35 HA -0.08 0.25 1.05 -0.75 4.18 4.64 1xqbB1 ILE 35 HB 0.11 -0.06 0.10 -0.04 1.89 2.00 1xqbB1 ILE 35 HG12 -0.37 0.05 -0.07 -0.04 1.49 1.05 1xqbB1 ILE 35 HG13 -0.07 -0.01 -0.24 -0.04 1.21 0.85 1xqbB1 ILE 35 HG23 -0.04 -0.00 -0.22 -0.04 0.93 0.62 1xqbB1 ILE 35 HD13 -0.24 -0.01 -0.07 -0.04 0.88 0.52 1xqbB1 VAL 36 H -0.01 0.66 0.29 -0.55 8.24 8.63 1xqbB1 VAL 36 HA -0.11 0.22 1.02 -0.75 4.13 4.51 1xqbB1 VAL 36 HB -0.00 -0.03 0.16 -0.04 2.12 2.21 1xqbB1 VAL 36 HG13 -0.03 -0.01 -0.25 -0.04 0.97 0.65 1xqbB1 VAL 36 HG23 -0.03 0.00 -0.14 -0.04 0.95 0.74 1xqbB1 GLU 37 H -0.17 0.78 0.32 -0.55 8.60 8.98 1xqbB1 GLU 37 HA -0.13 0.29 1.07 -0.75 4.29 4.77 1xqbB1 GLU 37 HB2 0.27 -0.04 -0.00 -0.04 2.09 2.28 1xqbB1 GLU 37 HB3 -0.01 -0.04 0.16 -0.04 1.99 2.06 1xqbB1 GLU 37 HG2 -0.04 0.06 -0.20 -0.04 2.34 2.13 1xqbB1 GLU 37 HG3 -0.31 0.04 0.03 -0.04 2.34 2.06 1xqbB1 LEU 38 H -0.15 0.43 0.21 -0.55 8.37 8.31 1xqbB1 LEU 38 HA -0.01 0.14 0.76 -0.75 4.35 4.49 1xqbB1 LEU 38 HB2 -0.06 -0.03 0.12 -0.04 1.64 1.63 1xqbB1 LEU 38 HB3 0.02 -0.03 -0.16 -0.04 1.64 1.43 1xqbB1 LEU 38 HG -0.01 -0.05 -0.13 -0.04 1.64 1.40 1xqbB1 LEU 38 HD13 0.00 -0.01 -0.14 -0.04 0.93 0.74 1xqbB1 LEU 38 HD23 0.06 0.10 -0.13 -0.04 0.89 0.88 1xqbB1 LEU 39 H 0.08 0.68 0.27 -0.55 8.37 8.86 1xqbB1 LEU 39 HA 0.02 0.13 0.72 -0.75 4.35 4.47 1xqbB1 LEU 39 HB2 0.17 0.09 -0.13 -0.04 1.64 1.73 1xqbB1 LEU 39 HB3 0.06 -0.00 0.06 -0.04 1.64 1.71 1xqbB1 LEU 39 HG 0.05 -0.05 -0.60 -0.04 1.64 1.00 1xqbB1 LEU 39 HD13 0.06 0.07 -0.17 -0.04 0.93 0.85 1xqbB1 LEU 39 HD23 0.02 -0.01 -0.20 -0.04 0.89 0.65 1xqbB1 PRO 40 HA -0.11 -0.13 0.54 -0.51 4.44 4.23 1xqbB1 PRO 40 HB2 -0.06 0.04 0.08 -0.04 2.28 2.30 1xqbB1 PRO 40 HB3 -0.07 0.02 0.09 -0.04 2.02 2.02 1xqbB1 PRO 40 HG2 -0.02 0.04 0.10 -0.04 2.03 2.11 1xqbB1 PRO 40 HG3 -0.03 0.09 0.09 -0.04 2.03 2.13 1xqbB1 PRO 40 HD2 0.00 0.11 0.22 -0.04 3.68 3.98 1xqbB1 PRO 40 HD3 -0.00 0.20 0.27 -0.04 3.65 4.08 1xqbB1 PRO 41 HA -0.16 0.01 0.33 -0.51 4.44 4.12 1xqbB1 PRO 41 HB2 -0.17 0.02 0.19 -0.04 2.28 2.28 1xqbB1 PRO 41 HB3 -0.13 0.01 0.11 -0.04 2.02 1.96 1xqbB1 PRO 41 HG2 -0.22 0.02 0.06 -0.04 2.03 1.85 1xqbB1 PRO 41 HG3 -0.17 0.02 -0.01 -0.04 2.03 1.83 1xqbB1 PRO 41 HD2 -1.10 0.09 0.14 -0.04 3.68 2.76 1xqbB1 PRO 41 HD3 -0.41 0.22 0.51 -0.04 3.65 3.93 1xqbB1 TYR 42 H -0.23 0.59 0.27 -0.55 8.29 8.37 1xqbB1 TYR 42 HA 0.00 0.09 0.71 -0.75 4.56 4.62 1xqbB1 TYR 42 HB2 -0.00 0.19 0.11 -0.04 3.06 3.32 1xqbB1 TYR 42 HB3 0.01 -0.05 0.15 -0.04 2.98 3.04 1xqbB1 TYR 42 HD2 0.01 0.08 -0.01 -0.04 7.15 7.19 1xqbB1 TYR 42 HE2 0.02 0.06 -0.06 -0.04 6.85 6.84 1xqbB1 ASN 43 H 0.01 0.09 -0.30 -0.55 8.53 7.79 1xqbB1 ASN 43 HA 0.01 0.11 0.35 -0.75 4.76 4.48 1xqbB1 ASN 43 HB2 -0.07 -0.10 0.10 -0.04 2.88 2.78 1xqbB1 ASN 43 HB3 -0.04 0.23 -0.15 -0.04 2.79 2.79 1xqbB1 ASN 43 HD21 -0.04 -0.08 0.04 -0.04 7.03 6.91 1xqbB1 ASN 43 HD22 -0.06 0.11 0.15 -0.04 7.74 7.89 1xqbB1 SER 44 H 0.03 0.55 -0.44 -0.55 8.46 8.05 1xqbB1 SER 44 HA 0.00 0.20 0.72 -0.75 4.49 4.66 1xqbB1 SER 44 HB2 0.01 -0.06 0.06 -0.04 3.95 3.92 1xqbB1 SER 44 HB3 0.00 0.12 -0.07 -0.04 3.93 3.94 1xqbB1 PRO 45 HA 0.02 0.11 0.32 -0.51 4.44 4.38 1xqbB1 PRO 45 HB2 0.02 0.02 -0.02 -0.04 2.28 2.26 1xqbB1 PRO 45 HB3 0.02 0.04 0.04 -0.04 2.02 2.09 1xqbB1 PRO 45 HG2 0.01 0.03 0.04 -0.04 2.03 2.07 1xqbB1 PRO 45 HG3 0.01 0.06 -0.02 -0.04 2.03 2.04 1xqbB1 PRO 45 HD2 0.01 0.08 0.17 -0.04 3.68 3.90 1xqbB1 PRO 45 HD3 0.00 0.25 0.21 -0.04 3.65 4.07 1xqbB1 GLU 46 H 0.02 0.08 -0.37 -0.55 8.60 7.79 1xqbB1 GLU 46 HA 0.02 0.09 0.51 -0.75 4.29 4.17 1xqbB1 GLU 46 HB2 0.02 0.02 0.05 -0.04 2.09 2.14 1xqbB1 GLU 46 HB3 0.02 0.05 0.05 -0.04 1.99 2.08 1xqbB1 GLU 46 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 1xqbB1 GLU 46 HG3 0.02 -0.08 -0.02 -0.04 2.34 2.21 1xqbB1 ALA 47 H 0.03 0.16 -0.21 -0.55 8.40 7.84 1xqbB1 ALA 47 HA 0.04 0.05 0.33 -0.75 4.34 4.01 1xqbB1 ALA 47 HB3 0.06 0.05 0.16 -0.04 1.41 1.64 1xqbB1 VAL 48 H 0.04 0.15 -0.61 -0.55 8.24 7.27 1xqbB1 VAL 48 HA 0.05 0.27 0.86 -0.75 4.13 4.56 1xqbB1 VAL 48 HB 0.05 -0.11 0.08 -0.04 2.12 2.11 1xqbB1 VAL 48 HG13 0.04 0.02 -0.23 -0.04 0.97 0.76 1xqbB1 VAL 48 HG23 0.03 -0.00 -0.17 -0.04 0.95 0.77 1xqbB1 ARG 49 H 0.04 0.39 -0.17 -0.55 8.46 8.17 1xqbB1 ARG 49 HA 0.04 -0.06 0.45 -0.75 4.34 4.01 1xqbB1 ARG 49 HB2 0.03 0.05 0.22 -0.04 1.90 2.15 1xqbB1 ARG 49 HB3 0.04 0.09 0.21 -0.04 1.80 2.10 1xqbB1 ARG 49 HG2 0.03 0.00 -0.21 -0.04 1.67 1.45 1xqbB1 ARG 49 HG3 0.02 -0.05 0.01 -0.04 1.67 1.61 1xqbB1 ARG 49 HD2 0.02 0.02 0.03 -0.04 3.22 3.26 1xqbB1 ARG 49 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 1xqbB1 GLY 50 H 0.04 0.10 0.27 -0.55 8.43 8.29 1xqbB1 GLY 50 HA2 0.02 -0.02 0.35 -0.51 4.01 3.85 1xqbB1 GLY 50 HA3 0.04 0.17 0.60 -0.51 4.01 4.31 1xqbB1 LEU 51 H 0.08 0.65 -0.05 -0.55 8.37 8.50 1xqbB1 LEU 51 HA 0.23 0.07 0.33 -0.75 4.35 4.22 1xqbB1 LEU 51 HB2 0.08 0.32 0.16 -0.04 1.64 2.16 1xqbB1 LEU 51 HB3 0.09 -0.04 -0.07 -0.04 1.64 1.58 1xqbB1 LEU 51 HG 0.08 0.06 -0.03 -0.04 1.64 1.72 1xqbB1 LEU 51 HD13 0.07 -0.01 -0.10 -0.04 0.93 0.84 1xqbB1 LEU 51 HD23 0.13 -0.00 -0.07 -0.04 0.89 0.91 1xqbB1 GLU 52 H 0.05 0.01 -0.21 -0.55 8.60 7.91 1xqbB1 GLU 52 HA 0.04 0.15 0.24 -0.75 4.29 3.97 1xqbB1 GLU 52 HB2 0.00 0.05 -0.02 -0.04 2.09 2.08 1xqbB1 GLU 52 HB3 0.02 -0.03 0.08 -0.04 1.99 2.03 1xqbB1 GLU 52 HG2 0.02 0.04 0.05 -0.04 2.34 2.41 1xqbB1 GLU 52 HG3 0.04 -0.04 0.09 -0.04 2.34 2.39 1xqbB1 GLN 53 H 0.00 0.33 -0.86 -0.55 8.47 7.40 1xqbB1 GLN 53 HA -0.13 -0.02 0.42 -0.75 4.36 3.88 1xqbB1 GLN 53 HB2 -0.48 0.07 0.16 -0.04 2.15 1.86 1xqbB1 GLN 53 HB3 -0.53 -0.09 -0.01 -0.04 2.02 1.35 1xqbB1 GLN 53 HG2 -0.07 -0.01 0.12 -0.04 2.40 2.40 1xqbB1 GLN 53 HG3 -0.17 -0.05 0.08 -0.04 2.39 2.22 1xqbB1 GLN 53 HE21 -0.08 -0.04 0.01 -0.04 6.97 6.82 1xqbB1 GLN 53 HE22 -0.13 -0.00 0.02 -0.04 7.69 7.53 1xqbB1 PHE 54 H 0.07 0.20 0.02 -0.55 8.34 8.08 1xqbB1 PHE 54 HA 0.04 -0.01 0.55 -0.75 4.62 4.45 1xqbB1 PHE 54 HB2 0.05 0.11 0.10 -0.04 3.15 3.37 1xqbB1 PHE 54 HB3 0.08 -0.04 0.18 -0.04 3.06 3.23 1xqbB1 PHE 54 HD2 0.06 0.06 0.07 -0.04 7.28 7.42 1xqbB1 PHE 54 HE2 0.05 -0.01 -0.02 -0.04 7.38 7.36 1xqbB1 PHE 54 HZ 0.04 -0.02 -0.01 -0.04 7.32 7.29 1xqbB1 SER 55 H 0.17 0.03 0.24 -0.55 8.46 8.35 1xqbB1 SER 55 HA -0.05 0.33 0.84 -0.75 4.49 4.86 1xqbB1 SER 55 HB2 -0.16 0.01 0.12 -0.04 3.95 3.88 1xqbB1 SER 55 HB3 -0.00 0.04 0.10 -0.04 3.93 4.03 1xqbB1 HIS 56 H 0.17 0.06 0.14 -0.55 8.41 8.25 1xqbB1 HIS 56 HA -0.07 0.22 1.09 -0.75 4.63 5.12 1xqbB1 HIS 56 HB2 -0.13 -0.04 0.06 -0.04 3.26 3.11 1xqbB1 HIS 56 HB3 -0.37 0.09 0.01 -0.04 3.20 2.88 1xqbB1 HIS 56 HD2 -0.24 0.09 -0.37 -0.04 6.97 6.40 1xqbB1 HIS 56 HE1 -0.09 -0.01 -0.06 -0.04 7.75 7.55 1xqbB1 LEU 57 H -0.02 0.73 0.30 -0.55 8.37 8.83 1xqbB1 LEU 57 HA 0.06 0.04 1.03 -0.75 4.35 4.72 1xqbB1 LEU 57 HB2 0.02 -0.02 -0.13 -0.04 1.64 1.47 1xqbB1 LEU 57 HB3 0.07 0.05 -0.11 -0.04 1.64 1.61 1xqbB1 LEU 57 HG 0.07 0.08 -0.11 -0.04 1.64 1.64 1xqbB1 LEU 57 HD13 0.08 0.01 -0.26 -0.04 0.93 0.72 1xqbB1 LEU 57 HD23 0.05 -0.02 -0.20 -0.04 0.89 0.68 1xqbB1 TRP 58 H 0.24 0.81 0.27 -0.55 7.97 8.75 1xqbB1 TRP 58 HA 0.12 0.27 0.91 -0.75 4.62 5.16 1xqbB1 TRP 58 HB2 0.04 -0.09 -0.09 -0.04 3.23 3.06 1xqbB1 TRP 58 HB3 0.06 0.05 -0.19 -0.04 3.23 3.12 1xqbB1 TRP 58 HD1 -0.04 0.03 -0.29 -0.04 7.22 6.88 1xqbB1 TRP 58 HE1 -0.35 -0.06 -0.11 -0.04 10.20 9.65 1xqbB1 TRP 58 HE3 0.13 0.22 -0.29 -0.04 7.59 7.60 1xqbB1 TRP 58 HZ2 0.13 0.03 -0.07 -0.04 7.44 7.49 1xqbB1 TRP 58 HZ3 0.12 0.03 -0.05 -0.04 7.13 7.18 1xqbB1 TRP 58 HH2 0.13 0.01 -0.03 -0.04 7.19 7.25 1xqbB1 LEU 59 H 0.44 0.75 0.26 -0.55 8.37 9.28 1xqbB1 LEU 59 HA 0.19 0.27 1.07 -0.75 4.35 5.12 1xqbB1 LEU 59 HB2 0.21 0.07 0.14 -0.04 1.64 2.02 1xqbB1 LEU 59 HB3 0.16 -0.05 -0.04 -0.04 1.64 1.67 1xqbB1 LEU 59 HG 0.10 -0.02 -0.20 -0.04 1.64 1.47 1xqbB1 LEU 59 HD13 0.00 -0.02 -0.14 -0.04 0.93 0.73 1xqbB1 LEU 59 HD23 0.07 0.01 -0.12 -0.04 0.89 0.82 1xqbB1 ILE 60 H 0.17 0.47 0.22 -0.55 8.25 8.56 1xqbB1 ILE 60 HA 0.12 0.46 0.96 -0.75 4.18 4.96 1xqbB1 ILE 60 HB 0.11 -0.16 0.16 -0.04 1.89 1.96 1xqbB1 ILE 60 HG12 -0.04 0.09 -0.13 -0.04 1.49 1.37 1xqbB1 ILE 60 HG13 0.06 -0.06 -0.30 -0.04 1.21 0.87 1xqbB1 ILE 60 HG23 0.04 0.01 -0.08 -0.04 0.93 0.86 1xqbB1 ILE 60 HD13 -0.05 -0.02 -0.13 -0.04 0.88 0.64 1xqbB1 PHE 61 H -0.04 0.54 0.12 -0.55 8.34 8.40 1xqbB1 PHE 61 HA -0.14 0.05 1.08 -0.75 4.62 4.86 1xqbB1 PHE 61 HB2 -0.08 0.05 0.07 -0.04 3.15 3.15 1xqbB1 PHE 61 HB3 -0.02 -0.08 -0.16 -0.04 3.06 2.77 1xqbB1 PHE 61 HD2 0.04 0.22 -0.20 -0.04 7.28 7.31 1xqbB1 PHE 61 HE2 0.06 0.06 -0.17 -0.04 7.38 7.29 1xqbB1 PHE 61 HZ 0.05 0.02 -0.04 -0.04 7.32 7.31 1xqbB1 GLN 62 H 0.07 0.40 0.15 -0.55 8.47 8.54 1xqbB1 GLN 62 HA 0.15 0.33 0.75 -0.75 4.36 4.83 1xqbB1 GLN 62 HB2 -0.30 0.01 0.01 -0.04 2.15 1.83 1xqbB1 GLN 62 HB3 0.01 -0.02 0.16 -0.04 2.02 2.13 1xqbB1 GLN 62 HG2 0.14 0.03 0.10 -0.04 2.40 2.63 1xqbB1 GLN 62 HG3 0.40 0.01 0.01 -0.04 2.39 2.76 1xqbB1 GLN 62 HE21 0.08 -0.03 0.05 -0.04 6.97 7.03 1xqbB1 GLN 62 HE22 0.09 0.00 0.06 -0.04 7.69 7.80 1xqbB1 VAL 86 HA 0.00 -0.07 0.15 -0.75 4.13 3.45 1xqbB1 VAL 86 HB 0.01 -0.05 0.03 -0.04 2.12 2.06 1xqbB1 VAL 86 HG13 0.01 -0.00 0.03 -0.04 0.97 0.96 1xqbB1 VAL 86 HG23 0.00 0.01 -0.11 -0.04 0.95 0.82 1xqbB1 GLY 87 H 0.01 0.06 0.07 -0.55 8.43 8.02 1xqbB1 GLY 87 HA2 -0.04 0.11 0.51 -0.51 4.01 4.07 1xqbB1 GLY 87 HA3 -0.01 -0.02 0.31 -0.51 4.01 3.78 1xqbB1 VAL 88 H -0.19 0.14 0.17 -0.55 8.24 7.81 1xqbB1 VAL 88 HA -0.12 0.10 0.36 -0.75 4.13 3.72 1xqbB1 VAL 88 HB -0.88 -0.06 0.14 -0.04 2.12 1.28 1xqbB1 VAL 88 HG13 -0.18 0.03 0.01 -0.04 0.97 0.79 1xqbB1 VAL 88 HG23 -0.27 -0.00 0.14 -0.04 0.95 0.78 1xqbB1 PHE 89 H -0.44 0.02 -0.06 -0.55 8.34 7.31 1xqbB1 PHE 89 HA -0.01 0.18 0.34 -0.75 4.62 4.38 1xqbB1 PHE 89 HB2 -0.01 -0.05 0.01 -0.04 3.15 3.06 1xqbB1 PHE 89 HB3 -0.01 0.07 0.08 -0.04 3.06 3.16 1xqbB1 PHE 89 HD2 -0.01 0.05 0.01 -0.04 7.28 7.29 1xqbB1 PHE 89 HE2 -0.01 0.01 0.02 -0.04 7.38 7.36 1xqbB1 PHE 89 HZ -0.01 0.00 0.03 -0.04 7.32 7.29 1xqbB1 ALA 90 H 0.05 0.09 -0.74 -0.55 8.40 7.27 1xqbB1 ALA 90 HA 0.06 0.11 0.58 -0.75 4.34 4.34 1xqbB1 ALA 90 HB3 0.04 -0.01 0.06 -0.04 1.41 1.46 1xqbB1 SER 91 H 0.03 0.49 -0.23 -0.55 8.46 8.21 1xqbB1 SER 91 HA 0.02 0.17 0.83 -0.75 4.49 4.77 1xqbB1 SER 91 HB2 0.01 -0.17 0.13 -0.04 3.95 3.88 1xqbB1 SER 91 HB3 0.00 0.04 -0.13 -0.04 3.93 3.81 1xqbB1 ARG 92 H 0.02 0.08 0.03 -0.55 8.46 8.03 1xqbB1 ARG 92 HA 0.03 0.27 0.75 -0.75 4.34 4.63 1xqbB1 ARG 92 HB2 0.03 -0.06 0.03 -0.04 1.90 1.87 1xqbB1 ARG 92 HB3 0.05 0.01 0.14 -0.04 1.80 1.95 1xqbB1 ARG 92 HG2 0.04 0.02 -0.22 -0.04 1.67 1.47 1xqbB1 ARG 92 HG3 0.05 -0.02 -0.02 -0.04 1.67 1.64 1xqbB1 ARG 92 HD2 0.07 -0.03 0.04 -0.04 3.22 3.26 1xqbB1 ARG 92 HD3 0.04 0.10 0.03 -0.04 3.22 3.36 1xqbB1 ALA 93 H -0.01 0.04 -0.88 -0.55 8.40 7.01 1xqbB1 ALA 93 HA -0.04 0.01 0.98 -0.75 4.34 4.53 1xqbB1 ALA 93 HB3 -0.04 -0.01 0.08 -0.04 1.41 1.39 1xqbB1 THR 94 H -0.17 0.01 0.18 -0.55 8.28 7.75 1xqbB1 THR 94 HA -0.04 0.29 0.74 -0.75 4.39 4.63 1xqbB1 THR 94 HB -0.03 0.02 0.06 -0.04 4.32 4.33 1xqbB1 THR 94 HG23 -0.01 0.02 0.02 -0.04 1.22 1.20 1xqbB1 HIS 95 H -0.27 -0.01 -0.09 -0.55 8.41 7.50 1xqbB1 HIS 95 HA -0.01 0.09 0.41 -0.75 4.63 4.36 1xqbB1 HIS 95 HB2 -0.03 -0.02 0.12 -0.04 3.26 3.29 1xqbB1 HIS 95 HB3 -0.03 0.03 0.03 -0.04 3.20 3.19 1xqbB1 HIS 95 HD2 -0.01 0.01 -0.00 -0.04 6.97 6.92 1xqbB1 HIS 95 HE1 0.01 0.01 -0.01 -0.04 7.75 7.72 1xqbB1 ARG 96 H 0.05 0.39 0.23 -0.55 8.46 8.57 1xqbB1 ARG 96 HA -0.04 0.16 0.83 -0.75 4.34 4.54 1xqbB1 ARG 96 HB2 0.01 0.07 -0.30 -0.04 1.90 1.64 1xqbB1 ARG 96 HB3 0.03 -0.10 -0.05 -0.04 1.80 1.64 1xqbB1 ARG 96 HG2 -0.04 -0.07 -0.22 -0.04 1.67 1.29 1xqbB1 ARG 96 HG3 -0.01 -0.06 -0.76 -0.04 1.67 0.79 1xqbB1 ARG 96 HD2 -0.01 0.04 -0.09 -0.04 3.22 3.12 1xqbB1 ARG 96 HD3 0.04 -0.06 -0.04 -0.04 3.22 3.12 1xqbB1 PRO 97 HA 0.01 0.04 0.40 -0.51 4.44 4.39 1xqbB1 PRO 97 HB2 0.09 0.04 0.03 -0.04 2.28 2.40 1xqbB1 PRO 97 HB3 0.05 0.01 0.09 -0.04 2.02 2.13 1xqbB1 PRO 97 HG2 0.14 0.02 0.07 -0.04 2.03 2.22 1xqbB1 PRO 97 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 1xqbB1 PRO 97 HD2 0.05 0.14 0.17 -0.04 3.68 4.00 1xqbB1 PRO 97 HD3 -0.10 0.14 0.16 -0.04 3.65 3.81 1xqbB1 ASN 98 H 0.03 0.15 -0.45 -0.55 8.53 7.72 1xqbB1 ASN 98 HA -0.01 0.18 0.66 -0.75 4.76 4.83 1xqbB1 ASN 98 HB2 -0.00 -0.02 0.10 -0.04 2.88 2.91 1xqbB1 ASN 98 HB3 -0.05 0.01 0.04 -0.04 2.79 2.75 1xqbB1 ASN 98 HD21 -0.01 0.00 -0.08 -0.04 7.03 6.90 1xqbB1 ASN 98 HD22 -0.00 -0.02 -0.07 -0.04 7.74 7.61 1xqbB1 PRO 99 HA -0.01 0.19 0.49 -0.51 4.44 4.60 1xqbB1 PRO 99 HB2 0.04 -0.06 0.26 -0.04 2.28 2.47 1xqbB1 PRO 99 HB3 0.04 0.06 0.19 -0.04 2.02 2.27 1xqbB1 PRO 99 HG2 0.06 0.00 0.04 -0.04 2.03 2.09 1xqbB1 PRO 99 HG3 0.05 0.01 0.09 -0.04 2.03 2.13 1xqbB1 PRO 99 HD2 -0.00 0.07 0.14 -0.04 3.68 3.84 1xqbB1 PRO 99 HD3 0.02 0.24 0.02 -0.04 3.65 3.88 1xqbB1 LEU 100 H -0.04 0.58 -0.40 -0.55 8.37 7.96 1xqbB1 LEU 100 HA -0.07 0.25 0.74 -0.75 4.35 4.52 1xqbB1 LEU 100 HB2 -0.07 -0.00 0.10 -0.04 1.64 1.63 1xqbB1 LEU 100 HB3 -0.08 0.02 -0.04 -0.04 1.64 1.51 1xqbB1 LEU 100 HG -0.10 -0.11 -0.20 -0.04 1.64 1.19 1xqbB1 LEU 100 HD13 -0.13 -0.01 -0.06 -0.04 0.93 0.69 1xqbB1 LEU 100 HD23 -0.15 0.02 -0.14 -0.04 0.89 0.57 1xqbB1 GLY 101 H -0.58 0.47 0.17 -0.55 8.43 7.95 1xqbB1 GLY 101 HA2 -0.24 0.27 0.76 -0.51 4.01 4.29 1xqbB1 GLY 101 HA3 -0.94 0.03 0.19 -0.51 4.01 2.77 1xqbB1 SER 103 HA 0.36 -0.07 0.28 -0.75 4.49 4.31 1xqbB1 SER 103 HB2 0.26 -0.00 -0.03 -0.04 3.95 4.13 1xqbB1 SER 103 HB3 0.18 -0.02 0.02 -0.04 3.93 4.07 1xqbB1 LYS 104 H -0.00 0.12 0.11 -0.55 8.42 8.09 1xqbB1 LYS 104 HA -0.35 0.38 1.10 -0.75 4.32 4.70 1xqbB1 LYS 104 HB2 -0.91 -0.01 0.02 -0.04 1.87 0.93 1xqbB1 LYS 104 HB3 -2.04 -0.02 0.04 -0.04 1.79 -0.27 1xqbB1 LYS 104 HG2 -0.36 0.01 0.07 -0.04 1.46 1.14 1xqbB1 LYS 104 HG3 -0.28 -0.02 0.22 -0.04 1.46 1.34 1xqbB1 LYS 104 HD2 -0.75 -0.01 -0.11 -0.04 1.69 0.78 1xqbB1 LYS 104 HD3 -0.66 -0.02 -0.05 -0.04 1.68 0.91 1xqbB1 LYS 104 HE2 -0.19 0.02 -0.00 -0.04 2.99 2.77 1xqbB1 LYS 104 HE3 -0.23 0.00 0.01 -0.04 2.99 2.73 1xqbB1 VAL 105 H -0.07 0.35 0.17 -0.55 8.24 8.13 1xqbB1 VAL 105 HA -0.03 0.25 0.86 -0.75 4.13 4.46 1xqbB1 VAL 105 HB -0.01 -0.07 -0.08 -0.04 2.12 1.93 1xqbB1 VAL 105 HG13 -0.01 0.03 -0.28 -0.04 0.97 0.67 1xqbB1 VAL 105 HG23 0.01 0.01 -0.22 -0.04 0.95 0.71 1xqbB1 GLU 106 H -0.02 0.11 0.11 -0.55 8.60 8.26 1xqbB1 GLU 106 HA -0.34 0.19 0.79 -0.75 4.29 4.18 1xqbB1 GLU 106 HB2 -0.05 0.04 0.09 -0.04 2.09 2.12 1xqbB1 GLU 106 HB3 -0.05 -0.17 0.20 -0.04 1.99 1.94 1xqbB1 GLU 106 HG2 -0.08 -0.03 -0.04 -0.04 2.34 2.14 1xqbB1 GLU 106 HG3 -0.12 0.01 -0.42 -0.04 2.34 1.77 1xqbB1 LEU 107 H -0.22 0.83 0.26 -0.55 8.37 8.69 1xqbB1 LEU 107 HA -0.01 0.06 0.76 -0.75 4.35 4.40 1xqbB1 LEU 107 HB2 0.00 -0.08 -0.25 -0.04 1.64 1.27 1xqbB1 LEU 107 HB3 -0.02 0.13 -0.12 -0.04 1.64 1.58 1xqbB1 LEU 107 HG 0.02 0.02 -0.41 -0.04 1.64 1.23 1xqbB1 LEU 107 HD13 0.05 -0.03 -0.26 -0.04 0.93 0.65 1xqbB1 LEU 107 HD23 0.07 0.02 -0.28 -0.04 0.89 0.66 1xqbB1 ARG 108 H 0.01 0.53 0.23 -0.55 8.46 8.68 1xqbB1 ARG 108 HA -0.03 0.14 0.79 -0.75 4.34 4.48 1xqbB1 ARG 108 HB2 0.03 0.25 0.01 -0.04 1.90 2.14 1xqbB1 ARG 108 HB3 -0.01 -0.09 -0.01 -0.04 1.80 1.64 1xqbB1 ARG 108 HG2 -0.04 -0.04 -0.11 -0.04 1.67 1.44 1xqbB1 ARG 108 HG3 -0.03 -0.06 -0.37 -0.04 1.67 1.17 1xqbB1 ARG 108 HD2 0.00 0.19 -0.03 -0.04 3.22 3.35 1xqbB1 ARG 108 HD3 -0.02 -0.07 -0.03 -0.04 3.22 3.06 1xqbB1 GLN 109 H 0.06 0.34 0.12 -0.55 8.47 8.45 1xqbB1 GLN 109 HA 0.01 0.07 0.55 -0.75 4.36 4.23 1xqbB1 GLN 109 HB2 -0.06 0.18 -0.07 -0.04 2.15 2.16 1xqbB1 GLN 109 HB3 -0.08 -0.04 -0.08 -0.04 2.02 1.78 1xqbB1 GLN 109 HG2 -0.00 -0.05 -0.63 -0.04 2.40 1.67 1xqbB1 GLN 109 HG3 -0.06 0.02 -0.10 -0.04 2.39 2.21 1xqbB1 GLN 109 HE21 -0.25 -0.01 -0.05 -0.04 6.97 6.61 1xqbB1 GLN 109 HE22 -0.10 -0.00 -0.08 -0.04 7.69 7.47 1xqbB1 VAL 110 H 0.04 0.20 0.09 -0.55 8.24 8.02 1xqbB1 VAL 110 HA 0.11 0.16 0.86 -0.75 4.13 4.51 1xqbB1 VAL 110 HB 0.05 -0.05 0.18 -0.04 2.12 2.26 1xqbB1 VAL 110 HG13 0.06 0.01 -0.14 -0.04 0.97 0.86 1xqbB1 VAL 110 HG23 0.06 -0.01 -0.13 -0.04 0.95 0.83 1xqbB1 GLU 111 H 0.23 0.92 0.33 -0.55 8.60 9.54 1xqbB1 GLU 111 HA 0.09 0.11 0.95 -0.75 4.29 4.69 1xqbB1 GLU 111 HB2 0.12 0.00 -0.04 -0.04 2.09 2.13 1xqbB1 GLU 111 HB3 0.43 0.02 0.18 -0.04 1.99 2.59 1xqbB1 GLU 111 HG2 0.23 -0.01 -0.39 -0.04 2.34 2.13 1xqbB1 GLU 111 HG3 0.09 0.00 -0.06 -0.04 2.34 2.34 1xqbB1 CYS 112 H 0.08 0.21 0.17 -0.55 8.50 8.41 1xqbB1 CYS 112 HA 0.06 0.33 0.98 -0.75 4.58 5.19 1xqbB1 CYS 112 HB2 0.04 -0.00 0.15 -0.04 2.97 3.11 1xqbB1 CYS 112 HB3 0.03 -0.06 -0.01 -0.04 2.97 2.89 1xqbB1 ILE 113 H 0.08 0.64 0.18 -0.55 8.25 8.60 1xqbB1 ILE 113 HA 0.06 0.06 0.68 -0.75 4.18 4.23 1xqbB1 ILE 113 HB 0.09 0.01 -0.08 -0.04 1.89 1.87 1xqbB1 ILE 113 HG12 0.25 -0.02 -0.27 -0.04 1.49 1.41 1xqbB1 ILE 113 HG13 0.28 0.02 0.08 -0.04 1.21 1.55 1xqbB1 ILE 113 HG23 0.07 0.03 -0.04 -0.04 0.93 0.94 1xqbB1 ILE 113 HD13 0.13 0.00 -0.08 -0.04 0.88 0.89 1xqbB1 ASN 114 H 0.04 0.15 0.11 -0.55 8.53 8.28 1xqbB1 ASN 114 HA 0.03 0.01 0.36 -0.75 4.76 4.40 1xqbB1 ASN 114 HB2 0.06 0.18 0.04 -0.04 2.88 3.11 1xqbB1 ASN 114 HB3 0.03 0.02 0.18 -0.04 2.79 2.97 1xqbB1 ASN 114 HD21 0.02 -0.00 -0.01 -0.04 7.03 7.00 1xqbB1 ASN 114 HD22 0.03 0.02 0.01 -0.04 7.74 7.76 1xqbB1 GLY 115 H 0.02 0.02 -0.14 -0.55 8.43 7.78 1xqbB1 GLY 115 HA2 -0.01 0.01 0.26 -0.51 4.01 3.76 1xqbB1 GLY 115 HA3 -0.00 0.07 0.35 -0.51 4.01 3.92 1xqbB1 ASN 116 H 0.01 0.11 -0.54 -0.55 8.53 7.56 1xqbB1 ASN 116 HA -0.17 0.19 0.88 -0.75 4.76 4.90 1xqbB1 ASN 116 HB2 0.16 0.25 0.14 -0.04 2.88 3.39 1xqbB1 ASN 116 HB3 -0.20 -0.04 -0.06 -0.04 2.79 2.44 1xqbB1 ASN 116 HD21 0.08 -0.08 -0.02 -0.04 7.03 6.98 1xqbB1 ASN 116 HD22 0.10 0.14 0.01 -0.04 7.74 7.96 1xqbB1 ILE 117 H -0.33 0.26 0.12 -0.55 8.25 7.74 1xqbB1 ILE 117 HA -0.10 0.38 1.19 -0.75 4.18 4.90 1xqbB1 ILE 117 HB -0.10 -0.03 0.04 -0.04 1.89 1.76 1xqbB1 ILE 117 HG12 -0.01 -0.00 -0.18 -0.04 1.49 1.26 1xqbB1 ILE 117 HG13 -0.05 -0.01 -0.48 -0.04 1.21 0.63 1xqbB1 ILE 117 HG23 -0.01 -0.00 -0.27 -0.04 0.93 0.61 1xqbB1 ILE 117 HD13 -0.00 -0.06 -0.61 -0.04 0.88 0.17 1xqbB1 PHE 118 H 0.12 0.73 0.28 -0.55 8.34 8.92 1xqbB1 PHE 118 HA -0.02 0.39 1.05 -0.75 4.62 5.29 1xqbB1 PHE 118 HB2 0.10 -0.05 0.12 -0.04 3.15 3.28 1xqbB1 PHE 118 HB3 -0.24 -0.00 -0.04 -0.04 3.06 2.74 1xqbB1 PHE 118 HD2 0.04 0.03 -0.15 -0.04 7.28 7.16 1xqbB1 PHE 118 HE2 0.06 0.01 -0.09 -0.04 7.38 7.32 1xqbB1 PHE 118 HZ 0.03 0.01 -0.07 -0.04 7.32 7.24 1xqbB1 LEU 119 H 0.06 0.68 0.25 -0.55 8.37 8.81 1xqbB1 LEU 119 HA 0.12 0.14 0.87 -0.75 4.35 4.73 1xqbB1 LEU 119 HB2 0.03 -0.10 0.21 -0.04 1.64 1.74 1xqbB1 LEU 119 HB3 0.05 0.04 -0.03 -0.04 1.64 1.66 1xqbB1 LEU 119 HG 0.02 0.05 -0.09 -0.04 1.64 1.58 1xqbB1 LEU 119 HD13 0.03 0.01 -0.11 -0.04 0.93 0.82 1xqbB1 LEU 119 HD23 0.06 0.00 -0.17 -0.04 0.89 0.74 1xqbB1 HIS 120 H 0.31 0.80 0.26 -0.55 8.41 9.23 1xqbB1 HIS 120 HA 0.04 0.11 0.87 -0.75 4.63 4.90 1xqbB1 HIS 120 HB2 0.02 -0.06 0.26 -0.04 3.26 3.44 1xqbB1 HIS 120 HB3 0.00 0.09 0.10 -0.04 3.20 3.35 1xqbB1 HIS 120 HD2 0.10 0.15 -0.04 -0.04 6.97 7.14 1xqbB1 HIS 120 HE1 -0.09 -0.01 -0.05 -0.04 7.75 7.55 1xqbB1 LEU 121 H 0.03 0.58 0.34 -0.55 8.37 8.76 1xqbB1 LEU 121 HA 0.02 0.08 0.70 -0.75 4.35 4.39 1xqbB1 LEU 121 HB2 0.00 -0.01 0.04 -0.04 1.64 1.63 1xqbB1 LEU 121 HB3 -0.00 -0.12 0.05 -0.04 1.64 1.52 1xqbB1 LEU 121 HG 0.01 0.14 -0.11 -0.04 1.64 1.64 1xqbB1 LEU 121 HD13 -0.01 -0.03 -0.19 -0.04 0.93 0.66 1xqbB1 LEU 121 HD23 0.02 -0.03 -0.26 -0.04 0.89 0.57 1xqbB1 GLY 122 H -0.01 0.13 0.15 -0.55 8.43 8.15 1xqbB1 GLY 122 HA2 -0.01 0.19 0.77 -0.51 4.01 4.45 1xqbB1 GLY 122 HA3 -0.02 -0.09 0.41 -0.51 4.01 3.80 1xqbB1 ALA 123 H 0.00 0.09 0.10 -0.55 8.40 8.05 1xqbB1 ALA 123 HA 0.04 0.30 0.43 -0.75 4.34 4.35 1xqbB1 ALA 123 HB3 0.04 0.04 0.04 -0.04 1.41 1.48 1xqbB1 VAL 124 H 0.07 0.62 0.32 -0.55 8.24 8.70 1xqbB1 VAL 124 HA 0.02 0.17 0.81 -0.75 4.13 4.37 1xqbB1 VAL 124 HB -0.00 -0.24 0.07 -0.04 2.12 1.91 1xqbB1 VAL 124 HG13 -0.00 0.02 -0.20 -0.04 0.97 0.75 1xqbB1 VAL 124 HG23 0.05 0.05 -0.22 -0.04 0.95 0.80 1xqbB1 ASP 125 H -0.02 0.02 0.10 -0.55 8.40 7.95 1xqbB1 ASP 125 HA -0.04 0.21 0.77 -0.75 4.63 4.81 1xqbB1 ASP 125 HB2 -0.08 0.04 0.11 -0.04 2.71 2.74 1xqbB1 ASP 125 HB3 -0.04 0.04 -0.15 -0.04 2.70 2.50 1xqbB1 LEU 126 H -0.05 -0.04 0.03 -0.55 8.37 7.76 1xqbB1 LEU 126 HA -0.21 0.12 0.62 -0.75 4.35 4.13 1xqbB1 LEU 126 HB2 -0.16 -0.01 -0.07 -0.04 1.64 1.36 1xqbB1 LEU 126 HB3 -0.37 0.07 -0.00 -0.04 1.64 1.30 1xqbB1 LEU 126 HG -0.24 -0.16 -0.03 -0.04 1.64 1.17 1xqbB1 LEU 126 HD13 -0.36 0.02 -0.13 -0.04 0.93 0.41 1xqbB1 LEU 126 HD23 -1.06 0.03 -0.17 -0.04 0.89 -0.35 1xqbB1 VAL 127 H -0.03 0.07 0.07 -0.55 8.24 7.80 1xqbB1 VAL 127 HA 0.10 0.18 0.39 -0.75 4.13 4.05 1xqbB1 VAL 127 HB 0.07 -0.05 -0.32 -0.04 2.12 1.78 1xqbB1 VAL 127 HG13 0.04 -0.02 -0.00 -0.04 0.97 0.94 1xqbB1 VAL 127 HG23 0.05 -0.01 -0.16 -0.04 0.95 0.79 1xqbB1 ASP 128 H 0.06 0.69 0.24 -0.55 8.40 8.85 1xqbB1 ASP 128 HA 0.03 -0.10 0.48 -0.75 4.63 4.28 1xqbB1 ASP 128 HB2 0.02 0.35 0.05 -0.04 2.71 3.08 1xqbB1 ASP 128 HB3 0.04 -0.04 0.15 -0.04 2.70 2.81 1xqbB1 GLY 129 H 0.05 0.51 0.45 -0.55 8.43 8.89 1xqbB1 GLY 129 HA2 0.06 -0.07 0.34 -0.51 4.01 3.83 1xqbB1 GLY 129 HA3 0.05 0.03 0.45 -0.51 4.01 4.03 1xqbB1 THR 130 H -0.01 0.40 -0.22 -0.55 8.28 7.89 1xqbB1 THR 130 HA 0.01 0.09 0.41 -0.75 4.39 4.14 1xqbB1 THR 130 HB -0.07 -0.09 0.04 -0.04 4.32 4.16 1xqbB1 THR 130 HG23 0.10 0.02 -0.08 -0.04 1.22 1.22 1xqbB1 PRO 131 HA -0.12 0.20 0.74 -0.51 4.44 4.75 1xqbB1 PRO 131 HB2 -0.41 -0.06 0.09 -0.04 2.28 1.86 1xqbB1 PRO 131 HB3 -0.18 0.04 0.13 -0.04 2.02 1.98 1xqbB1 PRO 131 HG2 -0.04 -0.01 0.13 -0.04 2.03 2.07 1xqbB1 PRO 131 HG3 -0.04 0.10 0.15 -0.04 2.03 2.20 1xqbB1 PRO 131 HD2 -0.02 0.05 0.28 -0.04 3.68 3.95 1xqbB1 PRO 131 HD3 -0.00 0.17 0.29 -0.04 3.65 4.06 1xqbB1 ILE 132 H -0.14 0.74 0.31 -0.55 8.25 8.61 1xqbB1 ILE 132 HA -0.07 0.13 0.78 -0.75 4.18 4.26 1xqbB1 ILE 132 HB -0.05 -0.11 -0.04 -0.04 1.89 1.64 1xqbB1 ILE 132 HG12 -0.07 0.04 -0.37 -0.04 1.49 1.05 1xqbB1 ILE 132 HG13 -0.03 -0.03 -0.25 -0.04 1.21 0.85 1xqbB1 ILE 132 HG23 0.04 -0.02 -0.18 -0.04 0.93 0.73 1xqbB1 ILE 132 HD13 -0.00 0.01 -0.35 -0.04 0.88 0.50 1xqbB1 PHE 133 H 0.03 0.95 0.51 -0.55 8.34 9.27 1xqbB1 PHE 133 HA -0.03 0.08 0.90 -0.75 4.62 4.81 1xqbB1 PHE 133 HB2 -0.02 0.17 0.01 -0.04 3.15 3.27 1xqbB1 PHE 133 HB3 -0.03 -0.06 -0.03 -0.04 3.06 2.89 1xqbB1 PHE 133 HD2 -0.03 0.09 -0.32 -0.04 7.28 6.97 1xqbB1 PHE 133 HE2 -0.01 0.02 -0.25 -0.04 7.38 7.10 1xqbB1 PHE 133 HZ 0.01 -0.02 -0.10 -0.04 7.32 7.16 1xqbB1 ASP 134 H 0.12 0.32 0.28 -0.55 8.40 8.57 1xqbB1 ASP 134 HA 0.02 0.12 0.58 -0.75 4.63 4.60 1xqbB1 ASP 134 HB2 0.05 0.06 -0.33 -0.04 2.71 2.44 1xqbB1 ASP 134 HB3 0.05 -0.05 -0.09 -0.04 2.70 2.57 1xqbB1 ILE 135 H 0.03 0.25 0.10 -0.55 8.25 8.08 1xqbB1 ILE 135 HA 0.10 0.38 1.08 -0.75 4.18 4.98 1xqbB1 ILE 135 HB 0.03 -0.01 0.10 -0.04 1.89 1.98 1xqbB1 ILE 135 HG12 0.05 0.07 -0.10 -0.04 1.49 1.47 1xqbB1 ILE 135 HG13 0.03 -0.12 -0.46 -0.04 1.21 0.62 1xqbB1 ILE 135 HG23 0.06 -0.00 -0.17 -0.04 0.93 0.78 1xqbB1 ILE 135 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.69 1xqbB1 LYS 136 H 0.16 0.62 0.27 -0.55 8.42 8.91 1xqbB1 LYS 136 HA 0.03 0.21 0.89 -0.75 4.32 4.69 1xqbB1 LYS 136 HB2 0.20 -0.04 -0.05 -0.04 1.87 1.94 1xqbB1 LYS 136 HB3 0.07 0.09 0.03 -0.04 1.79 1.94 1xqbB1 LYS 136 HG2 0.01 0.05 -0.12 -0.04 1.46 1.37 1xqbB1 LYS 136 HG3 0.04 -0.06 -0.31 -0.04 1.46 1.09 1xqbB1 LYS 136 HD2 -0.06 0.00 -0.12 -0.04 1.69 1.48 1xqbB1 LYS 136 HD3 -0.03 0.01 -0.05 -0.04 1.68 1.57 1xqbB1 LYS 136 HE2 -0.04 -0.01 -0.12 -0.04 2.99 2.78 1xqbB1 LYS 136 HE3 -0.08 -0.00 -0.07 -0.04 2.99 2.80 1xqbB1 PRO 137 HA -0.08 0.18 0.73 -0.51 4.44 4.77 1xqbB1 PRO 137 HB2 -1.00 -0.04 -0.07 -0.04 2.28 1.13 1xqbB1 PRO 137 HB3 -1.07 0.06 0.09 -0.04 2.02 1.06 1xqbB1 PRO 137 HG2 -0.45 0.01 0.06 -0.04 2.03 1.61 1xqbB1 PRO 137 HG3 -0.24 0.08 0.04 -0.04 2.03 1.87 1xqbB1 PRO 137 HD2 -0.11 0.06 0.22 -0.04 3.68 3.81 1xqbB1 PRO 137 HD3 -0.06 0.15 0.25 -0.04 3.65 3.95 1xqbB1 TYR 138 H 0.09 0.59 0.07 -0.55 8.29 8.49 1xqbB1 TYR 138 HA 0.13 0.09 0.47 -0.75 4.56 4.50 1xqbB1 TYR 138 HB2 -0.55 0.08 -0.36 -0.04 3.06 2.19 1xqbB1 TYR 138 HB3 -0.10 -0.08 -0.15 -0.04 2.98 2.61 1xqbB1 TYR 138 HD2 -0.97 -0.03 -0.35 -0.04 7.15 5.76 1xqbB1 TYR 138 HE2 -0.12 -0.01 -0.20 -0.04 6.85 6.47 1xqbB1 ILE 139 H -0.10 0.26 0.10 -0.55 8.25 7.95 1xqbB1 ILE 139 HA 0.14 0.15 0.85 -0.75 4.18 4.56 1xqbB1 ILE 139 HB 0.00 -0.02 0.12 -0.04 1.89 1.95 1xqbB1 ILE 139 HG12 -0.02 0.02 -0.15 -0.04 1.49 1.30 1xqbB1 ILE 139 HG13 -0.09 0.22 -0.16 -0.04 1.21 1.15 1xqbB1 ILE 139 HG23 0.13 -0.07 -0.02 -0.04 0.93 0.93 1xqbB1 ILE 139 HD13 -0.02 0.00 -0.00 -0.04 0.88 0.82 1xqbB1 ALA 140 H 0.19 0.22 0.11 -0.55 8.40 8.37 1xqbB1 ALA 140 HA 0.18 0.08 0.28 -0.75 4.34 4.13 1xqbB1 ALA 140 HB3 0.14 0.03 0.07 -0.04 1.41 1.60 1xqbB1 TYR 141 H 0.19 0.02 -0.24 -0.55 8.29 7.71 1xqbB1 TYR 141 HA 0.03 0.11 0.42 -0.75 4.56 4.37 1xqbB1 TYR 141 HB2 0.04 -0.03 0.11 -0.04 3.06 3.13 1xqbB1 TYR 141 HB3 0.02 -0.12 0.14 -0.04 2.98 2.98 1xqbB1 TYR 141 HD2 0.02 0.03 -0.19 -0.04 7.15 6.97 1xqbB1 TYR 141 HE2 0.01 0.00 -0.03 -0.04 6.85 6.80 1xqbB1 ALA 142 H 0.19 0.01 -0.03 -0.55 8.40 8.02 1xqbB1 ALA 142 HA 0.16 0.13 0.35 -0.75 4.34 4.22 1xqbB1 ALA 142 HB3 0.03 -0.01 0.06 -0.04 1.41 1.45 1xqbB1 ASP 143 H -0.04 0.30 -0.28 -0.55 8.40 7.83 1xqbB1 ASP 143 HA 0.02 0.22 0.90 -0.75 4.63 5.02 1xqbB1 ASP 143 HB2 -0.81 0.01 -0.13 -0.04 2.71 1.74 1xqbB1 ASP 143 HB3 0.00 -0.01 -0.04 -0.04 2.70 2.60 1xqbB1 SER 144 H 0.03 0.30 -0.09 -0.55 8.46 8.15 1xqbB1 SER 144 HA 0.16 0.06 0.71 -0.75 4.49 4.67 1xqbB1 SER 144 HB2 0.18 -0.13 0.11 -0.04 3.95 4.06 1xqbB1 SER 144 HB3 0.05 0.17 0.19 -0.04 3.93 4.30 1xqbB1 GLU 145 H 0.08 0.15 0.02 -0.55 8.60 8.31 1xqbB1 GLU 145 HA 0.02 0.09 0.57 -0.75 4.29 4.21 1xqbB1 GLU 145 HB2 0.03 0.15 -0.20 -0.04 2.09 2.04 1xqbB1 GLU 145 HB3 0.05 0.04 0.07 -0.04 1.99 2.12 1xqbB1 GLU 145 HG2 0.02 0.03 0.00 -0.04 2.34 2.35 1xqbB1 GLU 145 HG3 0.02 -0.13 -0.00 -0.04 2.34 2.19 1xqbB1 PRO 146 HA 0.02 0.12 0.43 -0.51 4.44 4.50 1xqbB1 PRO 146 HB2 0.00 -0.01 0.05 -0.04 2.28 2.29 1xqbB1 PRO 146 HB3 0.01 0.05 0.06 -0.04 2.02 2.09 1xqbB1 PRO 146 HG2 0.00 0.05 0.03 -0.04 2.03 2.07 1xqbB1 PRO 146 HG3 0.02 0.04 0.04 -0.04 2.03 2.08 1xqbB1 PRO 146 HD2 0.00 0.10 0.08 -0.04 3.68 3.82 1xqbB1 PRO 146 HD3 0.02 0.18 -0.23 -0.04 3.65 3.58 1xqbB1 ASN 147 H 0.01 0.10 -0.12 -0.55 8.53 7.97 1xqbB1 ASN 147 HA 0.01 0.15 0.48 -0.75 4.76 4.64 1xqbB1 ASN 147 HB2 0.01 0.01 0.02 -0.04 2.88 2.87 1xqbB1 ASN 147 HB3 0.00 -0.00 0.13 -0.04 2.79 2.88 1xqbB1 ASN 147 HD21 -0.00 -0.01 -0.03 -0.04 7.03 6.95 1xqbB1 ASN 147 HD22 0.00 0.02 -0.01 -0.04 7.74 7.72 1xqbB1 ALA 148 H 0.02 0.27 -0.64 -0.55 8.40 7.51 1xqbB1 ALA 148 HA 0.02 -0.10 0.34 -0.75 4.34 3.84 1xqbB1 ALA 148 HB3 0.03 0.04 0.12 -0.04 1.41 1.55 1xqbB1 GLN 149 H 0.01 0.01 0.24 -0.55 8.47 8.19 1xqbB1 GLN 149 HA 0.01 0.12 0.56 -0.75 4.36 4.30 1xqbB1 GLN 149 HB2 0.01 -0.03 0.15 -0.04 2.15 2.24 1xqbB1 GLN 149 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 1xqbB1 GLN 149 HG2 0.01 0.21 0.08 -0.04 2.40 2.66 1xqbB1 GLN 149 HG3 0.01 -0.05 0.05 -0.04 2.39 2.36 1xqbB1 GLN 149 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 1xqbB1 GLN 149 HE22 0.01 0.04 0.00 -0.04 7.69 7.70 1xqbB1 SER 150 H 0.01 0.04 0.05 -0.55 8.46 8.02 1xqbB1 SER 150 HA 0.01 0.23 0.75 -0.75 4.49 4.74 1xqbB1 SER 150 HB2 0.01 -0.09 0.16 -0.04 3.95 3.99 1xqbB1 SER 150 HB3 0.01 0.01 0.17 -0.04 3.93 4.08 1xqbB1 SER 151 H 0.01 0.16 0.07 -0.55 8.46 8.15 1xqbB1 SER 151 HA 0.01 0.17 0.39 -0.75 4.49 4.30 1xqbB1 SER 151 HB2 0.01 0.02 0.09 -0.04 3.95 4.02 1xqbB1 SER 151 HB3 0.01 0.04 0.08 -0.04 3.93 4.02 1xqbB1 VAL 159 HA -0.01 -0.04 0.11 -0.75 4.13 3.44 1xqbB1 VAL 159 HB -0.02 -0.00 0.07 -0.04 2.12 2.13 1xqbB1 VAL 159 HG13 -0.01 0.00 0.02 -0.04 0.97 0.94 1xqbB1 VAL 159 HG23 -0.01 -0.02 0.03 -0.04 0.95 0.91 1xqbB1 LYS 160 H -0.02 0.07 0.08 -0.55 8.42 8.00 1xqbB1 LYS 160 HA -0.04 0.17 0.61 -0.75 4.32 4.31 1xqbB1 LYS 160 HB2 -0.02 -0.02 0.13 -0.04 1.87 1.91 1xqbB1 LYS 160 HB3 -0.02 -0.08 0.12 -0.04 1.79 1.77 1xqbB1 LYS 160 HG2 -0.04 0.09 0.08 -0.04 1.46 1.55 1xqbB1 LYS 160 HG3 -0.03 -0.07 0.02 -0.04 1.46 1.34 1xqbB1 LYS 160 HD2 -0.03 -0.10 -0.16 -0.04 1.69 1.37 1xqbB1 LYS 160 HD3 -0.04 0.14 -0.51 -0.04 1.68 1.23 1xqbB1 LYS 160 HE2 -0.04 0.05 0.00 -0.04 2.99 2.97 1xqbB1 LYS 160 HE3 -0.03 -0.07 -0.03 -0.04 2.99 2.83 1xqbB1 MET 161 H -0.05 0.36 0.23 -0.55 8.47 8.46 1xqbB1 MET 161 HA -0.03 0.14 0.92 -0.75 4.52 4.80 1xqbB1 MET 161 HB2 -0.07 -0.06 -0.02 -0.04 2.15 1.96 1xqbB1 MET 161 HB3 -0.04 0.04 0.03 -0.04 2.03 2.02 1xqbB1 MET 161 HG2 -0.02 -0.03 -0.29 -0.04 2.63 2.26 1xqbB1 MET 161 HG3 -0.03 0.17 -0.14 -0.04 2.56 2.52 1xqbB1 MET 161 HE3 0.01 -0.01 -0.07 -0.04 2.10 1.99 1xqbB1 THR 162 H -0.04 0.19 0.15 -0.55 8.28 8.04 1xqbB1 THR 162 HA -0.06 0.09 0.64 -0.75 4.39 4.31 1xqbB1 THR 162 HB -0.05 -0.01 -0.05 -0.04 4.32 4.17 1xqbB1 THR 162 HG23 -0.03 0.01 -0.01 -0.04 1.22 1.15 1xqbB1 VAL 163 H -0.12 0.15 0.15 -0.55 8.24 7.87 1xqbB1 VAL 163 HA -0.21 0.23 1.00 -0.75 4.13 4.40 1xqbB1 VAL 163 HB -0.21 -0.00 0.13 -0.04 2.12 2.00 1xqbB1 VAL 163 HG13 -0.55 0.00 -0.17 -0.04 0.97 0.21 1xqbB1 VAL 163 HG23 -0.20 0.04 -0.26 -0.04 0.95 0.49 1xqbB1 GLU 164 H -0.23 0.62 0.26 -0.55 8.60 8.70 1xqbB1 GLU 164 HA -0.29 0.15 0.94 -0.75 4.29 4.33 1xqbB1 GLU 164 HB2 -0.08 0.01 -0.16 -0.04 2.09 1.83 1xqbB1 GLU 164 HB3 -0.07 0.03 -0.07 -0.04 1.99 1.84 1xqbB1 GLU 164 HG2 -0.00 0.07 -0.21 -0.04 2.34 2.15 1xqbB1 GLU 164 HG3 -0.02 -0.01 0.01 -0.04 2.34 2.29 1xqbB1 PHE 165 H 0.00 0.21 0.17 -0.55 8.34 8.16 1xqbB1 PHE 165 HA 0.02 0.15 1.03 -0.75 4.62 5.06 1xqbB1 PHE 165 HB2 -0.00 -0.02 0.05 -0.04 3.15 3.14 1xqbB1 PHE 165 HB3 -0.00 -0.04 0.02 -0.04 3.06 3.00 1xqbB1 PHE 165 HD2 -0.01 -0.01 -0.03 -0.04 7.28 7.18 1xqbB1 PHE 165 HE2 -0.02 0.03 -0.05 -0.04 7.38 7.30 1xqbB1 PHE 165 HZ -0.02 0.09 -0.10 -0.04 7.32 7.25 1xqbB1 THR 166 H 0.14 0.59 0.30 -0.55 8.28 8.75 1xqbB1 THR 166 HA 0.07 0.13 0.52 -0.75 4.39 4.36 1xqbB1 THR 166 HB 0.05 -0.07 0.19 -0.04 4.32 4.45 1xqbB1 THR 166 HG23 0.06 0.08 -0.04 -0.04 1.22 1.28 1xqbB1 GLU 167 H 0.04 0.19 0.19 -0.55 8.60 8.47 1xqbB1 GLU 167 HA 0.03 0.12 0.40 -0.75 4.29 4.09 1xqbB1 GLU 167 HB2 0.02 0.03 0.18 -0.04 2.09 2.29 1xqbB1 GLU 167 HB3 0.02 0.01 0.08 -0.04 1.99 2.06 1xqbB1 GLU 167 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 1xqbB1 GLU 167 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 1xqbB1 GLN 168 H 0.03 0.10 -0.07 -0.55 8.47 7.98 1xqbB1 GLN 168 HA 0.01 0.08 0.44 -0.75 4.36 4.13 1xqbB1 GLN 168 HB2 0.02 0.01 0.10 -0.04 2.15 2.24 1xqbB1 GLN 168 HB3 0.03 0.01 0.10 -0.04 2.02 2.12 1xqbB1 GLN 168 HG2 0.02 0.01 -0.03 -0.04 2.40 2.36 1xqbB1 GLN 168 HG3 0.02 0.07 -0.20 -0.04 2.39 2.25 1xqbB1 GLN 168 HE21 0.00 0.02 0.03 -0.04 6.97 6.99 1xqbB1 GLN 168 HE22 0.01 -0.00 0.03 -0.04 7.69 7.69 1xqbB1 ALA 169 H 0.05 0.07 -0.34 -0.55 8.40 7.64 1xqbB1 ALA 169 HA 0.02 -0.05 0.51 -0.75 4.34 4.07 1xqbB1 ALA 169 HB3 0.14 0.10 0.10 -0.04 1.41 1.71 1xqbB1 LYS 170 H 0.03 0.69 -0.04 -0.55 8.42 8.55 1xqbB1 LYS 170 HA -0.26 -0.01 0.30 -0.75 4.32 3.60 1xqbB1 LYS 170 HB2 -0.01 0.10 0.13 -0.04 1.87 2.05 1xqbB1 LYS 170 HB3 -0.06 -0.03 0.04 -0.04 1.79 1.70 1xqbB1 LYS 170 HG2 0.04 -0.06 0.02 -0.04 1.46 1.42 1xqbB1 LYS 170 HG3 0.12 0.20 -0.15 -0.04 1.46 1.59 1xqbB1 LYS 170 HD2 0.04 -0.05 -0.03 -0.04 1.69 1.60 1xqbB1 LYS 170 HD3 0.04 -0.03 0.00 -0.04 1.68 1.65 1xqbB1 LYS 170 HE2 0.12 0.28 0.01 -0.04 2.99 3.35 1xqbB1 LYS 170 HE3 0.08 -0.05 0.01 -0.04 2.99 2.99 1xqbB1 SER 171 H -0.03 0.36 -0.51 -0.55 8.46 7.72 1xqbB1 SER 171 HA -0.05 0.03 0.43 -0.75 4.49 4.14 1xqbB1 SER 171 HB2 -0.02 0.03 0.10 -0.04 3.95 4.02 1xqbB1 SER 171 HB3 -0.02 0.14 0.18 -0.04 3.93 4.19 1xqbB1 ALA 172 H -0.05 0.51 0.08 -0.55 8.40 8.40 1xqbB1 ALA 172 HA -0.06 0.03 0.47 -0.75 4.34 4.03 1xqbB1 ALA 172 HB3 -0.05 0.03 0.22 -0.04 1.41 1.57 1xqbB1 VAL 173 H -0.15 0.69 -0.11 -0.55 8.24 8.12 1xqbB1 VAL 173 HA -0.22 0.02 0.38 -0.75 4.13 3.56 1xqbB1 VAL 173 HB -0.32 0.11 0.03 -0.04 2.12 1.90 1xqbB1 VAL 173 HG13 -0.25 -0.02 -0.18 -0.04 0.97 0.49 1xqbB1 VAL 173 HG23 -0.25 0.04 -0.07 -0.04 0.95 0.63 1xqbB1 LYS 174 H -0.14 0.43 -0.25 -0.55 8.42 7.91 1xqbB1 LYS 174 HA -0.11 -0.03 0.36 -0.75 4.32 3.79 1xqbB1 LYS 174 HB2 -0.10 0.05 0.17 -0.04 1.87 1.95 1xqbB1 LYS 174 HB3 -0.08 0.20 0.23 -0.04 1.79 2.10 1xqbB1 LYS 174 HG2 -0.05 -0.03 -0.01 -0.04 1.46 1.33 1xqbB1 LYS 174 HG3 -0.06 0.00 -0.25 -0.04 1.46 1.11 1xqbB1 LYS 174 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.58 1xqbB1 LYS 174 HD3 -0.07 -0.05 0.08 -0.04 1.68 1.60 1xqbB1 LYS 174 HE2 -0.05 0.00 0.01 -0.04 2.99 2.90 1xqbB1 LYS 174 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.88 1xqbB1 LYS 175 H -0.08 0.44 -0.21 -0.55 8.42 8.02 1xqbB1 LYS 175 HA -0.04 0.03 0.47 -0.75 4.32 4.02 1xqbB1 LYS 175 HB2 -0.04 0.02 0.12 -0.04 1.87 1.93 1xqbB1 LYS 175 HB3 -0.05 0.15 0.14 -0.04 1.79 1.99 1xqbB1 LYS 175 HG2 -0.01 -0.01 -0.12 -0.04 1.46 1.28 1xqbB1 LYS 175 HG3 -0.02 -0.04 0.08 -0.04 1.46 1.44 1xqbB1 LYS 175 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.63 1xqbB1 LYS 175 HD3 -0.01 0.03 0.02 -0.04 1.68 1.67 1xqbB1 LYS 175 HE2 0.00 -0.02 0.00 -0.04 2.99 2.93 1xqbB1 LYS 175 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 1xqbB1 ARG 176 H -0.11 0.37 -0.32 -0.55 8.46 7.85 1xqbB1 ARG 176 HA -0.01 0.07 0.69 -0.75 4.34 4.33 1xqbB1 ARG 176 HB2 -0.26 0.14 0.12 -0.04 1.90 1.86 1xqbB1 ARG 176 HB3 -0.11 -0.07 0.10 -0.04 1.80 1.68 1xqbB1 ARG 176 HG2 -0.69 -0.05 -0.02 -0.04 1.67 0.87 1xqbB1 ARG 176 HG3 0.13 -0.03 0.01 -0.04 1.67 1.73 1xqbB1 ARG 176 HD2 -0.03 -0.09 -0.15 -0.04 3.22 2.91 1xqbB1 ARG 176 HD3 -0.17 0.56 0.13 -0.04 3.22 3.70 1xqbB1 GLU 177 H -0.08 0.35 -0.34 -0.55 8.60 7.97 1xqbB1 GLU 177 HA -0.08 0.06 0.30 -0.75 4.29 3.82 1xqbB1 GLU 177 HB2 -0.10 0.08 0.14 -0.04 2.09 2.18 1xqbB1 GLU 177 HB3 -0.08 0.08 -0.01 -0.04 1.99 1.93 1xqbB1 GLU 177 HG2 -0.10 0.03 0.04 -0.04 2.34 2.27 1xqbB1 GLU 177 HG3 -0.12 -0.07 0.15 -0.04 2.34 2.26 1xqbB1 GLU 178 H -0.05 0.14 -0.64 -0.55 8.60 7.50 1xqbB1 GLU 178 HA -0.05 0.08 0.45 -0.75 4.29 4.01 1xqbB1 GLU 178 HB2 -0.03 0.10 0.08 -0.04 2.09 2.20 1xqbB1 GLU 178 HB3 -0.03 -0.01 -0.06 -0.04 1.99 1.84 1xqbB1 GLU 178 HG2 -0.03 -0.02 0.01 -0.04 2.34 2.26 1xqbB1 GLU 178 HG3 -0.04 -0.02 -0.00 -0.04 2.34 2.24 1xqbB1 LYS 179 H -0.02 0.07 -0.11 -0.55 8.42 7.80 1xqbB1 LYS 179 HA -0.04 0.08 0.53 -0.75 4.32 4.13 1xqbB1 LYS 179 HB2 0.02 -0.02 0.18 -0.04 1.87 2.00 1xqbB1 LYS 179 HB3 -0.04 -0.01 0.03 -0.04 1.79 1.74 1xqbB1 LYS 179 HG2 -0.00 -0.00 0.08 -0.04 1.46 1.50 1xqbB1 LYS 179 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 1xqbB1 LYS 179 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.63 1xqbB1 LYS 179 HD3 -0.03 0.05 -0.08 -0.04 1.68 1.58 1xqbB1 LYS 179 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1xqbB1 LYS 179 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1xqbB1 ARG 180 H -0.02 0.42 0.04 -0.55 8.46 8.35 1xqbB1 ARG 180 HA -0.12 0.23 0.81 -0.75 4.34 4.50 1xqbB1 ARG 180 HB2 0.01 -0.05 0.16 -0.04 1.90 1.97 1xqbB1 ARG 180 HB3 -0.22 0.03 0.01 -0.04 1.80 1.57 1xqbB1 ARG 180 HG2 -0.15 -0.03 -0.24 -0.04 1.67 1.21 1xqbB1 ARG 180 HG3 -0.00 -0.06 0.01 -0.04 1.67 1.57 1xqbB1 ARG 180 HD2 -0.55 -0.04 -0.03 -0.04 3.22 2.56 1xqbB1 ARG 180 HD3 -1.38 -0.06 -0.02 -0.04 3.22 1.72 1xqbB1 PRO 181 HA -0.13 0.02 0.55 -0.51 4.44 4.37 1xqbB1 PRO 181 HB2 -0.26 -0.05 -0.01 -0.04 2.28 1.92 1xqbB1 PRO 181 HB3 -0.14 0.13 0.09 -0.04 2.02 2.07 1xqbB1 PRO 181 HG2 -0.01 -0.02 0.08 -0.04 2.03 2.03 1xqbB1 PRO 181 HG3 -0.05 0.03 0.05 -0.04 2.03 2.02 1xqbB1 PRO 181 HD2 -0.07 0.10 0.24 -0.04 3.68 3.91 1xqbB1 PRO 181 HD3 -0.07 0.31 -0.26 -0.04 3.65 3.59 1xqbB1 HIS 182 H -0.19 0.12 0.22 -0.55 8.41 8.01 1xqbB1 HIS 182 HA 0.02 -0.07 0.33 -0.75 4.63 4.15 1xqbB1 HIS 182 HB2 -0.00 0.43 0.24 -0.04 3.26 3.88 1xqbB1 HIS 182 HB3 0.04 -0.08 0.15 -0.04 3.20 3.27 1xqbB1 HIS 182 HD2 0.01 -0.07 0.02 -0.04 6.97 6.89 1xqbB1 HIS 182 HE1 -0.01 0.02 -0.05 -0.04 7.75 7.67 1xqbB1 LEU 183 H 0.03 0.31 -0.11 -0.55 8.37 8.05 1xqbB1 LEU 183 HA 0.26 0.10 0.25 -0.75 4.35 4.20 1xqbB1 LEU 183 HB2 0.04 0.31 0.04 -0.04 1.64 2.00 1xqbB1 LEU 183 HB3 -0.03 -0.05 0.00 -0.04 1.64 1.52 1xqbB1 LEU 183 HG -0.10 0.01 -0.04 -0.04 1.64 1.47 1xqbB1 LEU 183 HD13 -0.17 -0.00 -0.20 -0.04 0.93 0.52 1xqbB1 LEU 183 HD23 0.31 -0.01 -0.01 -0.04 0.89 1.14 1xqbB1 SER 184 H 0.03 0.01 -0.34 -0.55 8.46 7.61 1xqbB1 SER 184 HA 0.00 0.11 0.40 -0.75 4.49 4.25 1xqbB1 SER 184 HB2 -0.11 -0.00 0.02 -0.04 3.95 3.82 1xqbB1 SER 184 HB3 0.02 -0.03 0.05 -0.04 3.93 3.93 1xqbB1 ARG 185 H 0.14 0.06 -0.11 -0.55 8.46 8.01 1xqbB1 ARG 185 HA 0.13 0.15 0.32 -0.75 4.34 4.18 1xqbB1 ARG 185 HB2 0.08 0.04 0.06 -0.04 1.90 2.04 1xqbB1 ARG 185 HB3 0.12 -0.05 0.06 -0.04 1.80 1.89 1xqbB1 ARG 185 HG2 0.20 -0.10 0.03 -0.04 1.67 1.76 1xqbB1 ARG 185 HG3 0.16 0.17 -0.25 -0.04 1.67 1.71 1xqbB1 ARG 185 HD2 0.03 -0.01 -0.10 -0.04 3.22 3.10 1xqbB1 ARG 185 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.15 1xqbB1 PHE 186 H 0.27 0.23 -0.78 -0.55 8.34 7.51 1xqbB1 PHE 186 HA 0.05 -0.04 0.31 -0.75 4.62 4.19 1xqbB1 PHE 186 HB2 0.12 0.13 -0.03 -0.04 3.15 3.33 1xqbB1 PHE 186 HB3 0.11 0.17 -0.04 -0.04 3.06 3.27 1xqbB1 PHE 186 HD2 0.13 -0.04 -0.04 -0.04 7.28 7.29 1xqbB1 PHE 186 HE2 -0.21 -0.04 -0.08 -0.04 7.38 7.01 1xqbB1 PHE 186 HZ -0.55 -0.02 -0.04 -0.04 7.32 6.67 1xqbB1 ILE 187 H 0.10 0.51 -0.68 -0.55 8.25 7.62 1xqbB1 ILE 187 HA -0.24 -0.04 0.87 -0.75 4.18 4.02 1xqbB1 ILE 187 HB 0.09 0.17 0.19 -0.04 1.89 2.30 1xqbB1 ILE 187 HG12 -0.13 -0.03 -0.11 -0.04 1.49 1.18 1xqbB1 ILE 187 HG13 0.06 0.23 -0.03 -0.04 1.21 1.43 1xqbB1 ILE 187 HG23 -0.19 -0.04 -0.01 -0.04 0.93 0.65 1xqbB1 ILE 187 HD13 0.08 -0.03 -0.05 -0.04 0.88 0.84 1xqbB1 ARG 188 H -0.16 0.38 -0.13 -0.55 8.46 7.99 1xqbB1 ARG 188 HA -0.09 0.17 0.55 -0.75 4.34 4.22 1xqbB1 ARG 188 HB2 -0.03 -0.01 -0.10 -0.04 1.90 1.72 1xqbB1 ARG 188 HB3 -0.04 0.00 0.06 -0.04 1.80 1.78 1xqbB1 ARG 188 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.63 1xqbB1 ARG 188 HG3 0.02 0.31 -0.14 -0.04 1.67 1.81 1xqbB1 ARG 188 HD2 0.07 -0.05 -0.00 -0.04 3.22 3.19 1xqbB1 ARG 188 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.13 1xqbB1 GLN 189 H -0.24 0.01 0.21 -0.55 8.47 7.90 1xqbB1 GLN 189 HA -0.18 0.17 0.61 -0.75 4.36 4.20 1xqbB1 GLN 189 HB2 -0.34 -0.03 0.01 -0.04 2.15 1.75 1xqbB1 GLN 189 HB3 -0.24 0.16 0.06 -0.04 2.02 1.95 1xqbB1 GLN 189 HG2 -0.36 -0.21 0.34 -0.04 2.40 2.12 1xqbB1 GLN 189 HG3 -0.47 -0.01 0.12 -0.04 2.39 1.99 1xqbB1 GLN 189 HE21 0.19 0.03 0.07 -0.04 6.97 7.23 1xqbB1 GLN 189 HE22 -0.10 -0.12 -0.01 -0.04 7.69 7.42 1xqbB1 VAL 190 H -0.37 0.05 -0.02 -0.55 8.24 7.35 1xqbB1 VAL 190 HA -0.64 0.12 0.33 -0.75 4.13 3.18 1xqbB1 VAL 190 HB -0.47 0.00 -0.06 -0.04 2.12 1.55 1xqbB1 VAL 190 HG13 -0.92 0.02 -0.10 -0.04 0.97 -0.06 1xqbB1 VAL 190 HG23 -1.09 -0.01 -0.06 -0.04 0.95 -0.25 1xqbB1 LEU 191 H -0.22 -0.13 -1.14 -0.55 8.37 6.33 1xqbB1 LEU 191 HA -0.14 0.12 0.20 -0.75 4.35 3.77 1xqbB1 LEU 191 HB2 -0.13 -0.06 -0.06 -0.04 1.64 1.35 1xqbB1 LEU 191 HB3 -0.11 0.26 -0.09 -0.04 1.64 1.65 1xqbB1 LEU 191 HG -0.08 0.19 0.21 -0.04 1.64 1.93 1xqbB1 LEU 191 HD13 -0.06 -0.04 0.08 -0.04 0.93 0.88 1xqbB1 LEU 191 HD23 -0.06 0.00 0.08 -0.04 0.89 0.88 1xqbB1 GLU 192 H -0.18 0.13 -1.21 -0.55 8.60 6.80 1xqbB1 GLU 192 HA -0.07 0.20 0.43 -0.75 4.29 4.10 1xqbB1 GLU 192 HB2 -0.12 0.05 0.03 -0.04 2.09 2.01 1xqbB1 GLU 192 HB3 -0.08 -0.06 0.05 -0.04 1.99 1.86 1xqbB1 GLU 192 HG2 -0.07 0.09 -0.14 -0.04 2.34 2.18 1xqbB1 GLU 192 HG3 -0.10 0.03 -0.53 -0.04 2.34 1.69 1xqbB1 ASP 206 HA -0.06 -0.01 0.21 -0.75 4.63 4.01 1xqbB1 ASP 206 HB2 -0.09 -0.19 0.12 -0.04 2.71 2.51 1xqbB1 ASP 206 HB3 -0.06 0.04 0.02 -0.04 2.70 2.67 1xqbB1 ARG 207 H -0.17 0.10 -0.03 -0.55 8.46 7.80 1xqbB1 ARG 207 HA -0.56 0.06 0.62 -0.75 4.34 3.72 1xqbB1 ARG 207 HB2 -0.31 -0.00 -0.22 -0.04 1.90 1.33 1xqbB1 ARG 207 HB3 -0.13 0.15 -0.07 -0.04 1.80 1.71 1xqbB1 ARG 207 HG2 -0.11 0.05 0.13 -0.04 1.67 1.70 1xqbB1 ARG 207 HG3 -0.02 0.04 -0.04 -0.04 1.67 1.60 1xqbB1 ARG 207 HD2 -0.04 0.01 0.00 -0.04 3.22 3.16 1xqbB1 ARG 207 HD3 -0.07 -0.03 -0.15 -0.04 3.22 2.92 1xqbB1 ILE 208 H -0.51 0.24 -0.02 -0.55 8.25 7.41 1xqbB1 ILE 208 HA -0.34 0.09 0.89 -0.75 4.18 4.07 1xqbB1 ILE 208 HB -0.15 0.00 0.15 -0.04 1.89 1.85 1xqbB1 ILE 208 HG12 -0.11 0.02 0.01 -0.04 1.49 1.36 1xqbB1 ILE 208 HG13 -0.20 -0.09 -0.03 -0.04 1.21 0.85 1xqbB1 ILE 208 HG23 -0.10 0.00 -0.05 -0.04 0.93 0.74 1xqbB1 ILE 208 HD13 -0.15 0.01 0.06 -0.04 0.88 0.76 1xqbB1 TYR 209 H -0.89 0.14 0.04 -0.55 8.29 7.03 1xqbB1 TYR 209 HA -0.32 0.14 0.61 -0.75 4.56 4.24 1xqbB1 TYR 209 HB2 -2.48 -0.03 0.02 -0.04 3.06 0.53 1xqbB1 TYR 209 HB3 -0.71 0.08 0.08 -0.04 2.98 2.39 1xqbB1 TYR 209 HD2 -0.71 0.02 0.03 -0.04 7.15 6.45 1xqbB1 TYR 209 HE2 -0.09 0.05 0.52 -0.04 6.85 7.30 1xqbB1 GLY 210 H 0.04 0.22 0.19 -0.55 8.43 8.34 1xqbB1 GLY 210 HA2 0.18 0.20 0.89 -0.51 4.01 4.77 1xqbB1 GLY 210 HA3 0.12 0.01 0.23 -0.51 4.01 3.86 1xqbB1 MET 211 H 0.33 0.38 0.06 -0.55 8.47 8.70 1xqbB1 MET 211 HA 0.29 0.09 0.66 -0.75 4.52 4.80 1xqbB1 MET 211 HB2 0.49 0.06 -0.20 -0.04 2.15 2.46 1xqbB1 MET 211 HB3 0.25 -0.01 0.02 -0.04 2.03 2.24 1xqbB1 MET 211 HG2 0.07 0.03 -0.44 -0.04 2.63 2.25 1xqbB1 MET 211 HG3 0.04 0.00 -0.11 -0.04 2.56 2.45 1xqbB1 MET 211 HE3 -0.22 -0.04 -0.10 -0.04 2.10 1.69 1xqbB1 SER 212 H 0.18 0.13 0.08 -0.55 8.46 8.30 1xqbB1 SER 212 HA 0.16 0.16 0.76 -0.75 4.49 4.81 1xqbB1 SER 212 HB2 0.12 -0.14 0.18 -0.04 3.95 4.08 1xqbB1 SER 212 HB3 0.10 0.21 0.04 -0.04 3.93 4.23 1xqbB1 LEU 213 H 0.20 0.30 0.11 -0.55 8.37 8.44 1xqbB1 LEU 213 HA 0.06 0.19 0.85 -0.75 4.35 4.69 1xqbB1 LEU 213 HB2 0.17 -0.09 0.02 -0.04 1.64 1.71 1xqbB1 LEU 213 HB3 0.32 -0.01 -0.04 -0.04 1.64 1.86 1xqbB1 LEU 213 HG -0.03 0.03 -0.04 -0.04 1.64 1.56 1xqbB1 LEU 213 HD13 0.01 0.08 -0.22 -0.04 0.93 0.76 1xqbB1 LEU 213 HD23 -0.35 -0.01 -0.08 -0.04 0.89 0.41 1xqbB1 TYR 214 H -0.12 0.67 0.28 -0.55 8.29 8.58 1xqbB1 TYR 214 HA -0.04 0.10 0.38 -0.75 4.56 4.24 1xqbB1 TYR 214 HB2 -0.03 0.10 -0.01 -0.04 3.06 3.08 1xqbB1 TYR 214 HB3 -0.26 -0.23 0.27 -0.04 2.98 2.73 1xqbB1 TYR 214 HD2 0.14 -0.00 -0.08 -0.04 7.15 7.17 1xqbB1 TYR 214 HE2 -0.16 0.03 -0.06 -0.04 6.85 6.62 1xqbB1 GLU 215 H -0.25 0.10 0.18 -0.55 8.60 8.08 1xqbB1 GLU 215 HA -0.09 0.11 0.56 -0.75 4.29 4.12 1xqbB1 GLU 215 HB2 -0.59 -0.01 0.01 -0.04 2.09 1.46 1xqbB1 GLU 215 HB3 -0.18 0.01 0.13 -0.04 1.99 1.92 1xqbB1 GLU 215 HG2 -0.20 0.02 0.04 -0.04 2.34 2.16 1xqbB1 GLU 215 HG3 -0.14 0.02 0.05 -0.04 2.34 2.22 1xqbB1 PHE 216 H -0.23 0.24 -0.20 -0.55 8.34 7.59 1xqbB1 PHE 216 HA 0.08 0.07 0.62 -0.75 4.62 4.64 1xqbB1 PHE 216 HB2 0.15 0.16 0.05 -0.04 3.15 3.47 1xqbB1 PHE 216 HB3 0.10 -0.23 0.05 -0.04 3.06 2.94 1xqbB1 PHE 216 HD2 0.15 0.04 -0.06 -0.04 7.28 7.37 1xqbB1 PHE 216 HE2 -0.02 0.04 -0.03 -0.04 7.38 7.33 1xqbB1 PHE 216 HZ -0.05 0.01 0.02 -0.04 7.32 7.25 1xqbB1 ASN 217 H 0.27 -0.07 0.08 -0.55 8.53 8.26 1xqbB1 ASN 217 HA 0.18 0.18 0.68 -0.75 4.76 5.05 1xqbB1 ASN 217 HB2 0.13 -0.08 0.18 -0.04 2.88 3.07 1xqbB1 ASN 217 HB3 0.13 0.00 -0.01 -0.04 2.79 2.88 1xqbB1 ASN 217 HD21 0.08 0.04 -0.08 -0.04 7.03 7.04 1xqbB1 ASN 217 HD22 0.10 -0.06 -0.07 -0.04 7.74 7.67 1xqbB1 VAL 218 H 0.20 0.59 0.19 -0.55 8.24 8.66 1xqbB1 VAL 218 HA 0.16 0.09 0.74 -0.75 4.13 4.37 1xqbB1 VAL 218 HB 0.15 0.05 0.14 -0.04 2.12 2.42 1xqbB1 VAL 218 HG13 0.13 -0.01 -0.21 -0.04 0.97 0.84 1xqbB1 VAL 218 HG23 0.13 -0.00 -0.02 -0.04 0.95 1.01 1xqbB1 LYS 219 H 0.17 0.35 0.27 -0.55 8.42 8.66 1xqbB1 LYS 219 HA 0.26 0.34 1.00 -0.75 4.32 5.16 1xqbB1 LYS 219 HB2 0.10 -0.16 0.22 -0.04 1.87 1.99 1xqbB1 LYS 219 HB3 0.05 0.04 0.03 -0.04 1.79 1.87 1xqbB1 LYS 219 HG2 0.10 -0.01 -0.14 -0.04 1.46 1.37 1xqbB1 LYS 219 HG3 0.11 0.13 0.01 -0.04 1.46 1.66 1xqbB1 LYS 219 HD2 0.04 -0.05 0.01 -0.04 1.69 1.66 1xqbB1 LYS 219 HD3 0.02 0.04 -0.06 -0.04 1.68 1.65 1xqbB1 LYS 219 HE2 0.03 0.01 -0.03 -0.04 2.99 2.95 1xqbB1 LYS 219 HE3 0.06 -0.02 -0.07 -0.04 2.99 2.92 1xqbB1 TRP 220 H 0.09 0.55 0.19 -0.55 7.97 8.26 1xqbB1 TRP 220 HA 0.04 0.11 0.78 -0.75 4.62 4.80 1xqbB1 TRP 220 HB2 0.03 0.16 -0.19 -0.04 3.23 3.19 1xqbB1 TRP 220 HB3 0.05 -0.06 -0.35 -0.04 3.23 2.82 1xqbB1 TRP 220 HD1 0.08 -0.02 0.03 -0.04 7.22 7.27 1xqbB1 TRP 220 HE1 0.09 0.09 -0.01 -0.04 10.20 10.32 1xqbB1 TRP 220 HE3 0.08 0.06 -0.15 -0.04 7.59 7.54 1xqbB1 TRP 220 HZ2 -0.16 0.07 -0.04 -0.04 7.44 7.27 1xqbB1 TRP 220 HZ3 0.05 -0.01 -0.41 -0.04 7.13 6.71 1xqbB1 TRP 220 HH2 -0.14 0.06 -0.14 -0.04 7.19 6.93 1xqbB1 ALA 224 HA -0.02 0.18 0.35 -0.75 4.34 4.09 1xqbB1 ALA 224 HB3 -0.01 -0.05 0.00 -0.04 1.41 1.32 1xqbB1 GLY 225 H -0.03 0.35 0.16 -0.55 8.43 8.36 1xqbB1 GLY 225 HA2 0.14 0.18 -2.10 -0.51 4.01 1.71 1xqbB1 GLY 225 HA3 0.17 0.02 0.72 -0.51 4.01 4.42 1xqbB1 THR 226 H 0.15 0.23 0.09 -0.55 8.28 8.20 1xqbB1 THR 226 HA 0.00 0.34 0.97 -0.75 4.39 4.96 1xqbB1 THR 226 HB 0.06 -0.06 -0.13 -0.04 4.32 4.14 1xqbB1 THR 226 HG23 0.02 -0.01 -0.19 -0.04 1.22 1.01 1xqbB1 VAL 227 H 0.02 0.61 0.36 -0.55 8.24 8.69 1xqbB1 VAL 227 HA 0.27 0.16 0.92 -0.75 4.13 4.72 1xqbB1 VAL 227 HB 0.08 0.03 -0.06 -0.04 2.12 2.13 1xqbB1 VAL 227 HG13 0.23 0.04 0.06 -0.04 0.97 1.26 1xqbB1 VAL 227 HG23 0.18 0.00 -0.27 -0.04 0.95 0.83 1xqbB1 ASN 228 H 0.17 0.65 0.38 -0.55 8.53 9.18 1xqbB1 ASN 228 HA 0.09 -0.00 0.76 -0.75 4.76 4.85 1xqbB1 ASN 228 HB2 0.08 0.01 0.17 -0.04 2.88 3.10 1xqbB1 ASN 228 HB3 0.05 -0.03 0.03 -0.04 2.79 2.80 1xqbB1 ASN 228 HD21 0.01 0.07 0.02 -0.04 7.03 7.08 1xqbB1 ASN 228 HD22 0.02 -0.03 -0.00 -0.04 7.74 7.68 1xqbB1 CYS 229 H 0.09 0.21 0.19 -0.55 8.50 8.44 1xqbB1 CYS 229 HA 0.05 0.17 1.03 -0.75 4.58 5.08 1xqbB1 CYS 229 HB2 0.04 -0.05 -0.13 -0.04 2.97 2.80 1xqbB1 CYS 229 HB3 0.05 0.01 0.02 -0.04 2.97 3.01 1xqbB1 VAL 230 H 0.02 0.20 0.11 -0.55 8.24 8.01 1xqbB1 VAL 230 HA 0.05 0.08 0.65 -0.75 4.13 4.16 1xqbB1 VAL 230 HB -0.10 -0.01 0.01 -0.04 2.12 1.98 1xqbB1 VAL 230 HG13 -0.30 0.01 -0.15 -0.04 0.97 0.50 1xqbB1 VAL 230 HG23 -0.02 0.00 -0.10 -0.04 0.95 0.79 1xqbB1 GLU 231 H 0.13 0.09 0.04 -0.55 8.60 8.32 1xqbB1 GLU 231 HA 0.11 0.18 0.42 -0.75 4.29 4.25 1xqbB1 GLU 231 HB2 0.07 0.05 0.00 -0.04 2.09 2.17 1xqbB1 GLU 231 HB3 0.07 -0.01 -0.40 -0.04 1.99 1.61 1xqbB1 GLU 231 HG2 0.09 0.02 0.04 -0.04 2.34 2.45 1xqbB1 GLU 231 HG3 0.06 -0.01 -0.01 -0.04 2.34 2.34