============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 10 0.900 155.860 161.583 -31.132 -99.200 -91.000 PHE 11 1.000 156.477 160.088 -39.714 -99.200 -91.000 HIS 13 0.900 159.257 157.696 -36.151 -99.200 -91.000 TRP 18 1.040 156.848 143.402 -36.578 -99.200 -91.000 TRP6 18 1.020 154.503 143.113 -36.652 -99.200 -91.000 PHE 22 1.000 153.760 149.643 -30.542 -99.200 -91.000 TYR 25 0.840 149.005 150.389 -28.342 -99.200 -91.000 TYR 27 0.840 146.344 154.798 -40.916 -99.200 -91.000 HIS 34 0.900 154.932 147.727 -38.981 -99.200 -91.000 PHE 49 1.000 151.095 163.825 -21.233 -99.200 -91.000 PHE 51 1.000 150.385 155.928 -12.838 -99.200 -91.000 PHE 64 1.000 160.883 161.762 -16.233 -99.200 -91.000 TYR 86 0.840 169.346 163.059 -14.262 -99.200 -91.000 TRP 91 1.040 167.994 151.089 -14.919 -99.200 -91.000 TRP6 91 1.020 167.767 149.513 -13.195 -99.200 -91.000 PHE 99 1.000 166.782 153.108 -3.933 -99.200 -91.000 HIS 107 0.900 174.911 157.768 3.188 -99.200 -91.000 PHE 116 1.000 188.250 166.251 -4.724 -99.200 -91.000 HIS 134 0.900 191.033 158.392 -11.240 -99.200 -91.000 TYR 142 0.840 179.159 154.809 -14.266 -99.200 -91.000 PHE 146 1.000 169.881 155.239 -7.996 -99.200 -91.000 PHE 157 1.000 157.630 159.130 -19.545 -99.200 -91.000 PHE 175 1.000 153.279 143.044 -7.364 -99.200 -91.000 TYR 193 0.840 149.243 153.616 -15.634 -99.200 -91.000 TYR 230 0.840 160.809 174.553 -29.916 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2uxbB1 VAL 7 HA -0.03 -0.02 0.11 -0.75 4.13 3.43 2uxbB1 VAL 7 HB -0.19 0.03 0.07 -0.04 2.12 1.98 2uxbB1 VAL 7 HG13 -0.11 0.00 0.01 -0.04 0.97 0.83 2uxbB1 VAL 7 HG23 -0.06 -0.01 0.01 -0.04 0.95 0.84 2uxbB1 LYS 8 H 0.03 0.09 -0.12 -0.55 8.42 7.86 2uxbB1 LYS 8 HA 0.10 0.15 0.49 -0.75 4.32 4.30 2uxbB1 LYS 8 HB2 0.02 -0.58 0.16 -0.04 1.87 1.43 2uxbB1 LYS 8 HB3 0.04 0.02 0.03 -0.04 1.79 1.83 2uxbB1 LYS 8 HG2 0.02 -0.05 -0.11 -0.04 1.46 1.27 2uxbB1 LYS 8 HG3 0.02 0.39 -0.56 -0.04 1.46 1.26 2uxbB1 LYS 8 HD2 0.00 0.03 -0.24 -0.04 1.69 1.45 2uxbB1 LYS 8 HD3 0.01 -0.12 -0.07 -0.04 1.68 1.45 2uxbB1 LYS 8 HE2 -0.00 -0.07 -0.09 -0.04 2.99 2.79 2uxbB1 LYS 8 HE3 -0.01 0.10 -0.16 -0.04 2.99 2.87 2uxbB1 GLU 9 H 0.02 0.07 0.05 -0.55 8.60 8.20 2uxbB1 GLU 9 HA 0.01 -0.04 0.31 -0.75 4.29 3.82 2uxbB1 GLU 9 HB2 0.02 0.32 0.54 -0.04 2.09 2.93 2uxbB1 GLU 9 HB3 0.01 0.00 -0.03 -0.04 1.99 1.93 2uxbB1 GLU 9 HG2 0.02 -0.16 -0.62 -0.04 2.34 1.54 2uxbB1 GLU 9 HG3 0.01 0.04 -0.10 -0.04 2.34 2.26 2uxbB1 LEU 10 H 0.01 0.10 0.08 -0.55 8.37 8.02 2uxbB1 LEU 10 HA 0.01 0.10 0.34 -0.75 4.35 4.04 2uxbB1 LEU 10 HB2 0.01 -0.03 0.09 -0.04 1.64 1.66 2uxbB1 LEU 10 HB3 0.00 0.04 0.05 -0.04 1.64 1.69 2uxbB1 LEU 10 HG 0.01 -0.06 0.13 -0.04 1.64 1.68 2uxbB1 LEU 10 HD13 0.01 0.02 0.03 -0.04 0.93 0.94 2uxbB1 LEU 10 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 2uxbB1 LEU 11 H 0.01 0.09 -0.10 -0.55 8.37 7.81 2uxbB1 LEU 11 HA 0.00 0.04 0.48 -0.75 4.35 4.12 2uxbB1 LEU 11 HB2 0.01 0.02 0.18 -0.04 1.64 1.80 2uxbB1 LEU 11 HB3 0.00 0.02 0.10 -0.04 1.64 1.72 2uxbB1 LEU 11 HG 0.00 -0.05 0.06 -0.04 1.64 1.61 2uxbB1 LEU 11 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 2uxbB1 LEU 11 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 2uxbB1 GLU 12 H 0.01 0.43 0.23 -0.55 8.60 8.73 2uxbB1 GLU 12 HA 0.02 0.25 1.01 -0.75 4.29 4.82 2uxbB1 GLU 12 HB2 -0.01 0.45 -0.05 -0.04 2.09 2.43 2uxbB1 GLU 12 HB3 -0.01 -0.09 0.07 -0.04 1.99 1.91 2uxbB1 GLU 12 HG2 -0.08 0.11 0.01 -0.04 2.34 2.34 2uxbB1 GLU 12 HG3 -0.03 -0.16 0.08 -0.04 2.34 2.18 2uxbB1 ALA 13 H 0.02 0.14 -0.08 -0.55 8.40 7.94 2uxbB1 ALA 13 HA 0.08 0.10 0.55 -0.75 4.34 4.32 2uxbB1 ALA 13 HB3 -0.03 0.02 0.14 -0.04 1.41 1.50 2uxbB1 GLY 14 H 0.04 0.01 -1.40 -0.55 8.43 6.53 2uxbB1 GLY 14 HA2 -0.02 0.08 0.35 -0.51 4.01 3.90 2uxbB1 GLY 14 HA3 0.03 0.04 0.20 -0.51 4.01 3.78 2uxbB1 VAL 15 H 0.11 0.29 -0.58 -0.55 8.24 7.51 2uxbB1 VAL 15 HA 0.08 0.10 0.21 -0.75 4.13 3.77 2uxbB1 VAL 15 HB -0.20 -0.44 0.19 -0.04 2.12 1.63 2uxbB1 VAL 15 HG13 0.01 0.05 0.19 -0.04 0.97 1.17 2uxbB1 VAL 15 HG23 0.17 0.06 -0.63 -0.04 0.95 0.51 2uxbB1 HIS 16 H -0.15 0.08 0.07 -0.55 8.41 7.87 2uxbB1 HIS 16 HA 0.16 -0.17 0.47 -0.75 4.63 4.34 2uxbB1 HIS 16 HB2 0.16 0.17 -0.01 -0.04 3.26 3.55 2uxbB1 HIS 16 HB3 0.13 -0.05 0.08 -0.04 3.20 3.32 2uxbB1 HIS 16 HD2 0.03 0.04 -0.07 -0.04 6.97 6.92 2uxbB1 HIS 16 HE1 0.04 0.07 -0.02 -0.04 7.75 7.79 2uxbB1 PHE 17 H 0.52 0.94 0.81 -0.55 8.34 10.05 2uxbB1 PHE 17 HA 0.09 -0.05 0.44 -0.75 4.62 4.34 2uxbB1 PHE 17 HB2 0.03 -0.03 0.12 -0.04 3.15 3.23 2uxbB1 PHE 17 HB3 0.08 0.08 0.25 -0.04 3.06 3.43 2uxbB1 PHE 17 HD2 0.10 -0.13 -0.41 -0.04 7.28 6.81 2uxbB1 PHE 17 HE2 -0.15 -0.05 -0.06 -0.04 7.38 7.07 2uxbB1 PHE 17 HZ -0.12 -0.02 -0.02 -0.04 7.32 7.11 2uxbB1 GLY 18 H -0.77 0.08 -0.32 -0.55 8.43 6.87 2uxbB1 GLY 18 HA2 -0.14 -0.23 0.91 -0.51 4.01 4.04 2uxbB1 GLY 18 HA3 -0.60 0.01 0.43 -0.51 4.01 3.35 2uxbB1 HIS 19 H -0.02 0.41 0.41 -0.55 8.41 8.67 2uxbB1 HIS 19 HA -0.10 0.13 0.67 -0.75 4.63 4.58 2uxbB1 HIS 19 HB2 -0.04 -0.09 0.03 -0.04 3.26 3.13 2uxbB1 HIS 19 HB3 -0.03 -0.08 0.12 -0.04 3.20 3.17 2uxbB1 HIS 19 HD2 0.06 -0.03 0.06 -0.04 6.97 7.01 2uxbB1 HIS 19 HE1 0.44 -0.17 -0.45 -0.04 7.75 7.52 2uxbB1 GLU 20 H 0.05 0.11 0.15 -0.55 8.60 8.36 2uxbB1 GLU 20 HA 0.02 0.02 0.41 -0.75 4.29 3.98 2uxbB1 GLU 20 HB2 -0.03 0.27 0.37 -0.04 2.09 2.66 2uxbB1 GLU 20 HB3 -0.01 -0.11 0.13 -0.04 1.99 1.96 2uxbB1 GLU 20 HG2 0.03 -0.10 -0.46 -0.04 2.34 1.77 2uxbB1 GLU 20 HG3 -0.05 -0.17 -0.07 -0.04 2.34 2.01 2uxbB1 ARG 21 H 0.01 0.01 0.14 -0.55 8.46 8.07 2uxbB1 ARG 21 HA -0.00 0.28 1.18 -0.75 4.34 5.04 2uxbB1 ARG 21 HB2 -0.01 0.13 0.05 -0.04 1.90 2.02 2uxbB1 ARG 21 HB3 -0.02 0.09 0.05 -0.04 1.80 1.88 2uxbB1 ARG 21 HG2 0.00 -0.09 0.10 -0.04 1.67 1.65 2uxbB1 ARG 21 HG3 0.01 -0.23 0.15 -0.04 1.67 1.57 2uxbB1 ARG 21 HD2 0.01 0.05 0.02 -0.04 3.22 3.25 2uxbB1 ARG 21 HD3 -0.00 0.09 0.02 -0.04 3.22 3.28 2uxbB1 LYS 22 H 0.01 0.07 0.01 -0.55 8.42 7.96 2uxbB1 LYS 22 HA -0.15 0.17 0.52 -0.75 4.32 4.10 2uxbB1 LYS 22 HB2 0.02 -0.02 0.09 -0.04 1.87 1.91 2uxbB1 LYS 22 HB3 0.04 0.05 0.13 -0.04 1.79 1.96 2uxbB1 LYS 22 HG2 -0.09 0.03 -0.04 -0.04 1.46 1.32 2uxbB1 LYS 22 HG3 -0.04 0.05 -0.74 -0.04 1.46 0.68 2uxbB1 LYS 22 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.56 2uxbB1 LYS 22 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.60 2uxbB1 LYS 22 HE2 -0.08 -0.02 -0.06 -0.04 2.99 2.80 2uxbB1 LYS 22 HE3 -0.06 0.09 -0.04 -0.04 2.99 2.94 2uxbB1 ARG 23 H 0.08 -0.05 -0.07 -0.55 8.46 7.86 2uxbB1 ARG 23 HA 0.12 0.22 0.80 -0.75 4.34 4.72 2uxbB1 ARG 23 HB2 0.06 -0.25 0.19 -0.04 1.90 1.86 2uxbB1 ARG 23 HB3 0.05 0.12 0.06 -0.04 1.80 1.98 2uxbB1 ARG 23 HG2 0.04 0.13 0.04 -0.04 1.67 1.84 2uxbB1 ARG 23 HG3 0.04 -0.17 -0.02 -0.04 1.67 1.48 2uxbB1 ARG 23 HD2 0.01 -0.11 0.05 -0.04 3.22 3.13 2uxbB1 ARG 23 HD3 0.01 0.06 0.03 -0.04 3.22 3.28 2uxbB1 TRP 24 H 0.15 -0.17 -0.01 -0.55 7.97 7.40 2uxbB1 TRP 24 HA -0.16 0.12 0.16 -0.75 4.62 3.98 2uxbB1 TRP 24 HB2 -0.24 0.05 -0.03 -0.04 3.23 2.98 2uxbB1 TRP 24 HB3 -0.35 -0.13 -0.18 -0.04 3.23 2.53 2uxbB1 TRP 24 HD1 -0.07 -0.00 -1.26 -0.04 7.22 5.84 2uxbB1 TRP 24 HE1 -0.01 0.03 -0.19 -0.04 10.20 9.99 2uxbB1 TRP 24 HE3 -0.11 0.02 -0.29 -0.04 7.59 7.16 2uxbB1 TRP 24 HZ2 0.02 0.02 -0.06 -0.04 7.44 7.38 2uxbB1 TRP 24 HZ3 0.04 0.05 -0.05 -0.04 7.13 7.14 2uxbB1 TRP 24 HH2 0.04 0.03 -0.02 -0.04 7.19 7.20 2uxbB1 ASN 25 H -0.06 0.19 0.01 -0.55 8.53 8.11 2uxbB1 ASN 25 HA -0.61 0.16 0.62 -0.75 4.76 4.18 2uxbB1 ASN 25 HB2 -0.17 0.15 -0.04 -0.04 2.88 2.78 2uxbB1 ASN 25 HB3 -0.09 0.16 0.07 -0.04 2.79 2.89 2uxbB1 ASN 25 HD21 -0.11 -0.01 -0.01 -0.04 7.03 6.86 2uxbB1 ASN 25 HD22 -0.09 0.00 -0.05 -0.04 7.74 7.56 2uxbB1 PRO 26 HA -1.04 0.04 0.32 -0.51 4.44 3.25 2uxbB1 PRO 26 HB2 -0.37 0.03 0.01 -0.04 2.28 1.90 2uxbB1 PRO 26 HB3 -0.30 0.06 0.07 -0.04 2.02 1.81 2uxbB1 PRO 26 HG2 -0.49 0.07 0.04 -0.04 2.03 1.61 2uxbB1 PRO 26 HG3 -1.52 0.05 0.05 -0.04 2.03 0.56 2uxbB1 PRO 26 HD2 -0.68 0.12 0.13 -0.04 3.68 3.22 2uxbB1 PRO 26 HD3 -1.70 0.23 0.04 -0.04 3.65 2.18 2uxbB1 LYS 27 H -0.24 0.08 -0.57 -0.55 8.42 7.14 2uxbB1 LYS 27 HA -0.09 0.07 0.41 -0.75 4.32 3.95 2uxbB1 LYS 27 HB2 -0.05 0.05 0.13 -0.04 1.87 1.96 2uxbB1 LYS 27 HB3 -0.07 -0.06 0.08 -0.04 1.79 1.71 2uxbB1 LYS 27 HG2 -0.10 0.04 0.03 -0.04 1.46 1.39 2uxbB1 LYS 27 HG3 -0.15 -0.04 0.00 -0.04 1.46 1.24 2uxbB1 LYS 27 HD2 -0.09 0.04 -0.02 -0.04 1.69 1.58 2uxbB1 LYS 27 HD3 -0.08 -0.02 -0.01 -0.04 1.68 1.53 2uxbB1 LYS 27 HE2 -0.06 -0.12 -0.01 -0.04 2.99 2.75 2uxbB1 LYS 27 HE3 -0.07 0.05 -0.01 -0.04 2.99 2.91 2uxbB1 PHE 28 H 0.14 0.78 0.03 -0.55 8.34 8.74 2uxbB1 PHE 28 HA 0.01 -0.00 0.40 -0.75 4.62 4.27 2uxbB1 PHE 28 HB2 0.05 0.25 0.15 -0.04 3.15 3.56 2uxbB1 PHE 28 HB3 0.17 -0.05 -0.08 -0.04 3.06 3.06 2uxbB1 PHE 28 HD2 0.14 0.06 -0.18 -0.04 7.28 7.26 2uxbB1 PHE 28 HE2 0.12 -0.01 -0.29 -0.04 7.38 7.16 2uxbB1 PHE 28 HZ 0.05 0.04 -0.23 -0.04 7.32 7.14 2uxbB1 ALA 29 H 0.16 0.66 -0.66 -0.55 8.40 8.02 2uxbB1 ALA 29 HA 0.37 -0.04 0.23 -0.75 4.34 4.15 2uxbB1 ALA 29 HB3 0.26 -0.02 0.09 -0.04 1.41 1.69 2uxbB1 ARG 30 H -0.15 0.24 -0.48 -0.55 8.46 7.52 2uxbB1 ARG 30 HA -0.11 0.07 0.42 -0.75 4.34 3.97 2uxbB1 ARG 30 HB2 -0.33 -0.01 0.06 -0.04 1.90 1.57 2uxbB1 ARG 30 HB3 -0.30 0.05 0.12 -0.04 1.80 1.63 2uxbB1 ARG 30 HG2 -0.99 -0.02 0.09 -0.04 1.67 0.71 2uxbB1 ARG 30 HG3 -1.75 0.04 -0.09 -0.04 1.67 -0.17 2uxbB1 ARG 30 HD2 -1.52 -0.02 -0.02 -0.04 3.22 1.62 2uxbB1 ARG 30 HD3 -0.58 0.00 -0.01 -0.04 3.22 2.59 2uxbB1 TYR 31 H -0.53 0.19 -0.10 -0.55 8.29 7.30 2uxbB1 TYR 31 HA -0.04 0.09 0.46 -0.75 4.56 4.32 2uxbB1 TYR 31 HB2 -0.62 0.03 0.04 -0.04 3.06 2.47 2uxbB1 TYR 31 HB3 -0.10 -0.07 0.16 -0.04 2.98 2.92 2uxbB1 TYR 31 HD2 -0.89 0.00 -0.05 -0.04 7.15 6.17 2uxbB1 TYR 31 HE2 -0.23 -0.01 -0.05 -0.04 6.85 6.52 2uxbB1 ILE 32 H 0.13 0.52 -0.79 -0.55 8.25 7.56 2uxbB1 ILE 32 HA 0.26 0.02 1.02 -0.75 4.18 4.72 2uxbB1 ILE 32 HB 0.21 0.14 -0.03 -0.04 1.89 2.17 2uxbB1 ILE 32 HG12 0.45 -0.10 -0.31 -0.04 1.49 1.49 2uxbB1 ILE 32 HG13 0.43 0.14 -0.48 -0.04 1.21 1.26 2uxbB1 ILE 32 HG23 0.25 -0.04 -0.27 -0.04 0.93 0.83 2uxbB1 ILE 32 HD13 0.43 -0.06 -0.33 -0.04 0.88 0.88 2uxbB1 TYR 33 H 0.24 0.45 0.14 -0.55 8.29 8.57 2uxbB1 TYR 33 HA 0.04 0.06 0.53 -0.75 4.56 4.43 2uxbB1 TYR 33 HB2 0.05 -0.11 -0.01 -0.04 3.06 2.95 2uxbB1 TYR 33 HB3 0.02 0.21 0.22 -0.04 2.98 3.38 2uxbB1 TYR 33 HD2 0.01 -0.01 0.00 -0.04 7.15 7.12 2uxbB1 TYR 33 HE2 0.01 -0.02 0.00 -0.04 6.85 6.80 2uxbB1 ALA 34 H 0.05 0.31 0.24 -0.55 8.40 8.45 2uxbB1 ALA 34 HA -0.19 0.10 0.32 -0.75 4.34 3.81 2uxbB1 ALA 34 HB3 -0.30 0.03 0.09 -0.04 1.41 1.19 2uxbB1 GLU 35 H -0.18 0.16 0.20 -0.55 8.60 8.24 2uxbB1 GLU 35 HA -0.30 0.43 1.02 -0.75 4.29 4.69 2uxbB1 GLU 35 HB2 -0.18 -0.01 0.10 -0.04 2.09 1.96 2uxbB1 GLU 35 HB3 -0.21 -0.11 0.01 -0.04 1.99 1.64 2uxbB1 GLU 35 HG2 -0.63 0.08 -0.13 -0.04 2.34 1.62 2uxbB1 GLU 35 HG3 -0.34 -0.02 -0.09 -0.04 2.34 1.85 2uxbB1 ARG 36 H -0.15 0.41 0.29 -0.55 8.46 8.45 2uxbB1 ARG 36 HA -0.06 0.09 0.61 -0.75 4.34 4.22 2uxbB1 ARG 36 HB2 -0.08 0.01 -0.05 -0.04 1.90 1.74 2uxbB1 ARG 36 HB3 -0.03 0.01 -0.04 -0.04 1.80 1.70 2uxbB1 ARG 36 HG2 -0.01 0.02 0.11 -0.04 1.67 1.76 2uxbB1 ARG 36 HG3 -0.01 0.07 -0.43 -0.04 1.67 1.25 2uxbB1 ARG 36 HD2 0.02 -0.02 -0.10 -0.04 3.22 3.08 2uxbB1 ARG 36 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.15 2uxbB1 ASN 37 H -0.05 0.22 0.13 -0.55 8.53 8.29 2uxbB1 ASN 37 HA -0.03 0.06 0.33 -0.75 4.76 4.36 2uxbB1 ASN 37 HB2 -0.04 0.17 0.06 -0.04 2.88 3.03 2uxbB1 ASN 37 HB3 -0.02 0.01 0.14 -0.04 2.79 2.88 2uxbB1 ASN 37 HD21 0.00 0.03 -0.04 -0.04 7.03 6.99 2uxbB1 ASN 37 HD22 -0.01 0.02 0.04 -0.04 7.74 7.74 2uxbB1 GLY 38 H -0.09 -0.10 -0.68 -0.55 8.43 7.01 2uxbB1 GLY 38 HA2 -0.11 0.00 0.19 -0.51 4.01 3.58 2uxbB1 GLY 38 HA3 -0.06 0.14 0.59 -0.51 4.01 4.16 2uxbB1 ILE 39 H -0.12 0.16 -0.04 -0.55 8.25 7.69 2uxbB1 ILE 39 HA -0.07 0.22 0.97 -0.75 4.18 4.55 2uxbB1 ILE 39 HB -0.14 0.02 -0.05 -0.04 1.89 1.68 2uxbB1 ILE 39 HG12 -0.06 -0.06 -0.26 -0.04 1.49 1.07 2uxbB1 ILE 39 HG13 -0.07 -0.08 -0.59 -0.04 1.21 0.42 2uxbB1 ILE 39 HG23 -0.14 0.01 -0.21 -0.04 0.93 0.56 2uxbB1 ILE 39 HD13 -0.07 -0.01 -0.10 -0.04 0.88 0.66 2uxbB1 HIS 40 H 0.03 0.55 0.15 -0.55 8.41 8.59 2uxbB1 HIS 40 HA -0.13 0.23 0.88 -0.75 4.63 4.86 2uxbB1 HIS 40 HB2 -0.11 0.05 0.14 -0.04 3.26 3.30 2uxbB1 HIS 40 HB3 -0.05 -0.06 -0.05 -0.04 3.20 3.00 2uxbB1 HIS 40 HD2 -0.29 0.30 -0.09 -0.04 6.97 6.84 2uxbB1 HIS 40 HE1 -1.01 0.00 -0.13 -0.04 7.75 6.57 2uxbB1 ILE 41 H -0.06 0.68 0.31 -0.55 8.25 8.64 2uxbB1 ILE 41 HA -0.15 -0.05 1.00 -0.75 4.18 4.22 2uxbB1 ILE 41 HB 0.08 -0.07 0.20 -0.04 1.89 2.06 2uxbB1 ILE 41 HG12 -0.05 -0.02 -0.11 -0.04 1.49 1.27 2uxbB1 ILE 41 HG13 -0.28 -0.02 -0.16 -0.04 1.21 0.71 2uxbB1 ILE 41 HG23 0.01 0.06 -0.05 -0.04 0.93 0.91 2uxbB1 ILE 41 HD13 -0.12 -0.08 -0.33 -0.04 0.88 0.31 2uxbB1 ILE 42 H 0.06 0.05 0.34 -0.55 8.25 8.15 2uxbB1 ILE 42 HA 0.23 0.10 0.48 -0.75 4.18 4.23 2uxbB1 ILE 42 HB 0.17 0.01 -0.12 -0.04 1.89 1.91 2uxbB1 ILE 42 HG12 0.26 0.01 0.01 -0.04 1.49 1.72 2uxbB1 ILE 42 HG13 0.16 -0.03 0.08 -0.04 1.21 1.37 2uxbB1 ILE 42 HG23 0.20 0.08 -0.11 -0.04 0.93 1.06 2uxbB1 ILE 42 HD13 0.22 -0.06 -0.23 -0.04 0.88 0.77 2uxbB1 ASP 43 H 0.19 0.47 0.11 -0.55 8.40 8.61 2uxbB1 ASP 43 HA 0.08 0.22 1.00 -0.75 4.63 5.18 2uxbB1 ASP 43 HB2 0.23 0.10 -0.19 -0.04 2.71 2.81 2uxbB1 ASP 43 HB3 0.15 -0.02 0.13 -0.04 2.70 2.93 2uxbB1 LEU 44 H 0.05 0.00 -0.06 -0.55 8.37 7.81 2uxbB1 LEU 44 HA 0.03 0.11 0.35 -0.75 4.35 4.08 2uxbB1 LEU 44 HB2 0.00 0.01 0.04 -0.04 1.64 1.66 2uxbB1 LEU 44 HB3 0.01 0.07 0.06 -0.04 1.64 1.74 2uxbB1 LEU 44 HG 0.05 -0.01 0.04 -0.04 1.64 1.68 2uxbB1 LEU 44 HD13 0.14 -0.01 0.01 -0.04 0.93 1.02 2uxbB1 LEU 44 HD23 -0.00 0.02 0.13 -0.04 0.89 1.00 2uxbB1 GLN 45 H 0.00 0.12 -0.26 -0.55 8.47 7.79 2uxbB1 GLN 45 HA 0.01 0.05 0.37 -0.75 4.36 4.04 2uxbB1 GLN 45 HB2 0.04 0.02 0.03 -0.04 2.15 2.19 2uxbB1 GLN 45 HB3 0.03 0.05 0.02 -0.04 2.02 2.08 2uxbB1 GLN 45 HG2 -0.00 0.06 0.04 -0.04 2.40 2.45 2uxbB1 GLN 45 HG3 -0.01 0.00 0.06 -0.04 2.39 2.41 2uxbB1 GLN 45 HE21 -0.28 0.03 0.05 -0.04 6.97 6.73 2uxbB1 GLN 45 HE22 -0.09 0.04 0.03 -0.04 7.69 7.64 2uxbB1 LYS 46 H 0.06 0.54 -0.21 -0.55 8.42 8.26 2uxbB1 LYS 46 HA 0.05 0.03 0.56 -0.75 4.32 4.21 2uxbB1 LYS 46 HB2 0.12 0.12 0.12 -0.04 1.87 2.19 2uxbB1 LYS 46 HB3 0.15 -0.03 0.07 -0.04 1.79 1.94 2uxbB1 LYS 46 HG2 0.08 -0.03 -0.01 -0.04 1.46 1.46 2uxbB1 LYS 46 HG3 0.10 -0.07 0.05 -0.04 1.46 1.50 2uxbB1 LYS 46 HD2 0.15 0.00 0.02 -0.04 1.69 1.82 2uxbB1 LYS 46 HD3 0.12 -0.02 -0.01 -0.04 1.68 1.72 2uxbB1 LYS 46 HE2 0.07 -0.06 0.01 -0.04 2.99 2.96 2uxbB1 LYS 46 HE3 0.11 -0.07 -0.00 -0.04 2.99 3.00 2uxbB1 THR 47 H 0.01 0.21 -0.09 -0.55 8.28 7.86 2uxbB1 THR 47 HA -0.09 0.04 0.39 -0.75 4.39 3.97 2uxbB1 THR 47 HB -0.04 0.05 0.14 -0.04 4.32 4.42 2uxbB1 THR 47 HG23 -0.09 -0.00 -0.13 -0.04 1.22 0.95 2uxbB1 MET 48 H -0.01 0.57 -0.17 -0.55 8.47 8.31 2uxbB1 MET 48 HA 0.00 0.03 0.33 -0.75 4.52 4.13 2uxbB1 MET 48 HB2 0.01 0.21 0.14 -0.04 2.15 2.48 2uxbB1 MET 48 HB3 0.02 -0.04 -0.02 -0.04 2.03 1.96 2uxbB1 MET 48 HG2 -0.00 0.09 -0.05 -0.04 2.63 2.63 2uxbB1 MET 48 HG3 0.01 -0.06 -0.01 -0.04 2.56 2.46 2uxbB1 MET 48 HE3 0.02 -0.04 -0.13 -0.04 2.10 1.91 2uxbB1 GLU 49 H 0.01 0.30 -0.16 -0.55 8.60 8.20 2uxbB1 GLU 49 HA 0.03 -0.00 0.43 -0.75 4.29 3.99 2uxbB1 GLU 49 HB2 0.03 0.15 0.21 -0.04 2.09 2.43 2uxbB1 GLU 49 HB3 0.03 -0.02 0.05 -0.04 1.99 2.00 2uxbB1 GLU 49 HG2 0.03 -0.03 0.07 -0.04 2.34 2.37 2uxbB1 GLU 49 HG3 0.03 0.10 0.15 -0.04 2.34 2.58 2uxbB1 GLU 50 H -0.03 0.54 -0.08 -0.55 8.60 8.48 2uxbB1 GLU 50 HA -0.01 -0.03 0.48 -0.75 4.29 3.97 2uxbB1 GLU 50 HB2 -0.16 0.05 0.19 -0.04 2.09 2.13 2uxbB1 GLU 50 HB3 -0.15 0.31 0.14 -0.04 1.99 2.25 2uxbB1 GLU 50 HG2 -0.09 0.01 0.05 -0.04 2.34 2.26 2uxbB1 GLU 50 HG3 -0.46 -0.08 -0.00 -0.04 2.34 1.76 2uxbB1 LEU 51 H -0.04 0.70 -0.17 -0.55 8.37 8.31 2uxbB1 LEU 51 HA -0.17 -0.04 0.38 -0.75 4.35 3.76 2uxbB1 LEU 51 HB2 -0.01 0.04 0.27 -0.04 1.64 1.89 2uxbB1 LEU 51 HB3 0.05 -0.02 -0.05 -0.04 1.64 1.58 2uxbB1 LEU 51 HG -0.13 0.02 -0.08 -0.04 1.64 1.40 2uxbB1 LEU 51 HD13 -0.06 -0.04 -0.20 -0.04 0.93 0.59 2uxbB1 LEU 51 HD23 -0.37 -0.02 -0.07 -0.04 0.89 0.39 2uxbB1 GLU 52 H 0.06 0.92 0.04 -0.55 8.60 9.08 2uxbB1 GLU 52 HA 0.17 0.01 0.30 -0.75 4.29 4.01 2uxbB1 GLU 52 HB2 0.07 0.01 0.14 -0.04 2.09 2.26 2uxbB1 GLU 52 HB3 0.06 0.03 0.27 -0.04 1.99 2.31 2uxbB1 GLU 52 HG2 0.07 -0.01 -0.09 -0.04 2.34 2.27 2uxbB1 GLU 52 HG3 0.07 -0.00 -0.02 -0.04 2.34 2.35 2uxbB1 ARG 53 H 0.07 0.44 0.07 -0.55 8.46 8.49 2uxbB1 ARG 53 HA 0.10 -0.04 0.33 -0.75 4.34 3.98 2uxbB1 ARG 53 HB2 0.08 -0.03 0.15 -0.04 1.90 2.05 2uxbB1 ARG 53 HB3 0.08 0.05 0.20 -0.04 1.80 2.09 2uxbB1 ARG 53 HG2 0.22 0.03 -0.23 -0.04 1.67 1.65 2uxbB1 ARG 53 HG3 0.15 -0.05 -0.01 -0.04 1.67 1.72 2uxbB1 ARG 53 HD2 0.07 -0.04 0.02 -0.04 3.22 3.23 2uxbB1 ARG 53 HD3 0.06 0.00 0.04 -0.04 3.22 3.28 2uxbB1 THR 54 H 0.10 0.55 -0.07 -0.55 8.28 8.30 2uxbB1 THR 54 HA 0.20 -0.09 0.40 -0.75 4.39 4.14 2uxbB1 THR 54 HB 0.02 0.20 0.11 -0.04 4.32 4.61 2uxbB1 THR 54 HG23 0.11 -0.04 -0.27 -0.04 1.22 0.98 2uxbB1 PHE 55 H 0.18 1.04 0.05 -0.55 8.34 9.06 2uxbB1 PHE 55 HA 0.09 -0.12 0.31 -0.75 4.62 4.15 2uxbB1 PHE 55 HB2 0.05 0.64 0.13 -0.04 3.15 3.92 2uxbB1 PHE 55 HB3 0.03 -0.09 -0.08 -0.04 3.06 2.88 2uxbB1 PHE 55 HD2 0.05 -0.01 -0.07 -0.04 7.28 7.21 2uxbB1 PHE 55 HE2 0.03 -0.05 -0.12 -0.04 7.38 7.20 2uxbB1 PHE 55 HZ 0.03 -0.07 -0.26 -0.04 7.32 6.98 2uxbB1 ARG 56 H 0.18 0.84 -0.30 -0.55 8.46 8.63 2uxbB1 ARG 56 HA 0.04 -0.07 0.40 -0.75 4.34 3.95 2uxbB1 ARG 56 HB2 0.08 -0.07 -0.00 -0.04 1.90 1.86 2uxbB1 ARG 56 HB3 0.09 0.38 0.25 -0.04 1.80 2.48 2uxbB1 ARG 56 HG2 0.03 -0.01 -0.20 -0.04 1.67 1.45 2uxbB1 ARG 56 HG3 0.02 -0.07 -0.02 -0.04 1.67 1.56 2uxbB1 ARG 56 HD2 0.07 0.00 -0.01 -0.04 3.22 3.24 2uxbB1 ARG 56 HD3 0.04 -0.04 -0.04 -0.04 3.22 3.14 2uxbB1 PHE 57 H 0.11 0.54 0.10 -0.55 8.34 8.53 2uxbB1 PHE 57 HA -0.20 -0.08 0.28 -0.75 4.62 3.87 2uxbB1 PHE 57 HB2 -0.89 -0.05 0.13 -0.04 3.15 2.30 2uxbB1 PHE 57 HB3 -0.41 0.20 0.13 -0.04 3.06 2.93 2uxbB1 PHE 57 HD2 -0.35 -0.01 -0.10 -0.04 7.28 6.78 2uxbB1 PHE 57 HE2 -0.00 -0.01 -0.05 -0.04 7.38 7.27 2uxbB1 PHE 57 HZ 0.05 0.13 0.03 -0.04 7.32 7.48 2uxbB1 ILE 58 H 0.12 0.39 -0.61 -0.55 8.25 7.60 2uxbB1 ILE 58 HA -0.08 -0.04 0.29 -0.75 4.18 3.60 2uxbB1 ILE 58 HB 0.10 0.15 0.15 -0.04 1.89 2.25 2uxbB1 ILE 58 HG12 0.28 -0.12 -0.09 -0.04 1.49 1.52 2uxbB1 ILE 58 HG13 0.27 0.31 0.00 -0.04 1.21 1.75 2uxbB1 ILE 58 HG23 0.09 -0.02 -0.14 -0.04 0.93 0.82 2uxbB1 ILE 58 HD13 0.54 -0.04 -0.08 -0.04 0.88 1.27 2uxbB1 GLU 59 H -0.03 0.42 0.10 -0.55 8.60 8.54 2uxbB1 GLU 59 HA -0.06 -0.01 0.32 -0.75 4.29 3.78 2uxbB1 GLU 59 HB2 -0.05 0.12 0.20 -0.04 2.09 2.32 2uxbB1 GLU 59 HB3 -0.06 -0.05 -0.02 -0.04 1.99 1.82 2uxbB1 GLU 59 HG2 -0.07 -0.02 0.04 -0.04 2.34 2.24 2uxbB1 GLU 59 HG3 -0.08 0.10 0.08 -0.04 2.34 2.41 2uxbB1 ASP 60 H -0.12 0.34 -0.22 -0.55 8.40 7.85 2uxbB1 ASP 60 HA -0.10 -0.06 0.30 -0.75 4.63 4.02 2uxbB1 ASP 60 HB2 -0.34 0.31 0.09 -0.04 2.71 2.73 2uxbB1 ASP 60 HB3 -0.16 -0.05 -0.02 -0.04 2.70 2.43 2uxbB1 LEU 61 H -0.35 0.54 -0.15 -0.55 8.37 7.87 2uxbB1 LEU 61 HA -0.16 -0.01 0.50 -0.75 4.35 3.93 2uxbB1 LEU 61 HB2 -0.56 0.01 0.09 -0.04 1.64 1.13 2uxbB1 LEU 61 HB3 -0.23 0.08 -0.01 -0.04 1.64 1.43 2uxbB1 LEU 61 HG -0.07 -0.13 -0.03 -0.04 1.64 1.36 2uxbB1 LEU 61 HD13 -0.10 -0.02 0.05 -0.04 0.93 0.83 2uxbB1 LEU 61 HD23 -0.03 -0.02 -0.16 -0.04 0.89 0.63 2uxbB1 ALA 62 H -0.12 0.68 -0.04 -0.55 8.40 8.37 2uxbB1 ALA 62 HA -0.03 0.08 0.39 -0.75 4.34 4.02 2uxbB1 ALA 62 HB3 -0.04 -0.04 0.04 -0.04 1.41 1.33 2uxbB1 MET 63 H -0.05 0.30 0.01 -0.55 8.47 8.18 2uxbB1 MET 63 HA -0.03 0.08 0.27 -0.75 4.52 4.09 2uxbB1 MET 63 HB2 -0.03 -0.00 0.01 -0.04 2.15 2.08 2uxbB1 MET 63 HB3 -0.04 -0.01 -0.07 -0.04 2.03 1.87 2uxbB1 MET 63 HG2 -0.05 0.14 -0.10 -0.04 2.63 2.57 2uxbB1 MET 63 HG3 -0.04 0.07 -0.21 -0.04 2.56 2.34 2uxbB1 MET 63 HE3 -0.02 -0.01 -0.07 -0.04 2.10 1.96 2uxbB1 ARG 64 H -0.06 0.27 -0.63 -0.55 8.46 7.49 2uxbB1 ARG 64 HA -0.03 -0.06 0.41 -0.75 4.34 3.90 2uxbB1 ARG 64 HB2 -0.07 0.68 0.32 -0.04 1.90 2.79 2uxbB1 ARG 64 HB3 -0.06 -0.01 0.05 -0.04 1.80 1.74 2uxbB1 ARG 64 HG2 -0.03 -0.05 0.02 -0.04 1.67 1.57 2uxbB1 ARG 64 HG3 -0.03 -0.07 0.10 -0.04 1.67 1.62 2uxbB1 ARG 64 HD2 -0.07 -0.04 -0.05 -0.04 3.22 3.02 2uxbB1 ARG 64 HD3 -0.03 -0.11 -0.00 -0.04 3.22 3.04 2uxbB1 GLY 65 H -0.03 0.66 -0.45 -0.55 8.43 8.06 2uxbB1 GLY 65 HA2 -0.01 0.05 0.34 -0.51 4.01 3.87 2uxbB1 GLY 65 HA3 -0.01 -0.03 0.60 -0.51 4.01 4.06 2uxbB1 GLY 66 H -0.04 0.98 0.24 -0.55 8.43 9.07 2uxbB1 GLY 66 HA2 -0.01 -0.01 0.54 -0.51 4.01 4.02 2uxbB1 GLY 66 HA3 -0.03 -0.04 0.31 -0.51 4.01 3.74 2uxbB1 THR 67 H 0.01 0.05 0.19 -0.55 8.28 7.97 2uxbB1 THR 67 HA 0.05 0.26 0.66 -0.75 4.39 4.60 2uxbB1 THR 67 HB 0.03 -0.20 0.15 -0.04 4.32 4.25 2uxbB1 THR 67 HG23 0.06 0.01 -0.03 -0.04 1.22 1.22 2uxbB1 ILE 68 H 0.12 0.31 0.01 -0.55 8.25 8.14 2uxbB1 ILE 68 HA 0.07 0.06 0.55 -0.75 4.18 4.10 2uxbB1 ILE 68 HB 0.13 0.08 -0.04 -0.04 1.89 2.02 2uxbB1 ILE 68 HG12 0.08 -0.01 -0.22 -0.04 1.49 1.29 2uxbB1 ILE 68 HG13 0.05 0.10 -0.82 -0.04 1.21 0.50 2uxbB1 ILE 68 HG23 -0.26 -0.04 -0.31 -0.04 0.93 0.27 2uxbB1 ILE 68 HD13 0.05 -0.00 -0.20 -0.04 0.88 0.69 2uxbB1 LEU 69 H 0.11 0.34 0.06 -0.55 8.37 8.33 2uxbB1 LEU 69 HA 0.26 0.40 0.71 -0.75 4.35 4.96 2uxbB1 LEU 69 HB2 0.18 -0.01 0.15 -0.04 1.64 1.91 2uxbB1 LEU 69 HB3 0.21 -0.09 0.18 -0.04 1.64 1.90 2uxbB1 LEU 69 HG 0.26 0.12 -0.08 -0.04 1.64 1.90 2uxbB1 LEU 69 HD13 0.38 -0.04 -0.07 -0.04 0.93 1.16 2uxbB1 LEU 69 HD23 0.33 -0.01 -0.36 -0.04 0.89 0.81 2uxbB1 PHE 70 H 0.54 0.57 0.32 -0.55 8.34 9.22 2uxbB1 PHE 70 HA 0.28 0.20 0.79 -0.75 4.62 5.13 2uxbB1 PHE 70 HB2 0.22 0.05 0.15 -0.04 3.15 3.53 2uxbB1 PHE 70 HB3 0.19 -0.10 -0.08 -0.04 3.06 3.04 2uxbB1 PHE 70 HD2 0.10 0.07 -0.04 -0.04 7.28 7.37 2uxbB1 PHE 70 HE2 -0.27 0.02 -0.10 -0.04 7.38 6.99 2uxbB1 PHE 70 HZ -0.18 0.00 -0.17 -0.04 7.32 6.93 2uxbB1 VAL 71 H 0.26 0.90 0.41 -0.55 8.24 9.26 2uxbB1 VAL 71 HA 0.32 0.31 1.10 -0.75 4.13 5.10 2uxbB1 VAL 71 HB 0.14 -0.07 0.12 -0.04 2.12 2.26 2uxbB1 VAL 71 HG13 0.25 -0.05 -0.03 -0.04 0.97 1.10 2uxbB1 VAL 71 HG23 0.35 0.04 -0.21 -0.04 0.95 1.09 2uxbB1 GLY 72 H 0.23 0.63 0.18 -0.55 8.43 8.92 2uxbB1 GLY 72 HA2 0.13 -0.20 0.64 -0.51 4.01 4.07 2uxbB1 GLY 72 HA3 0.16 0.15 0.42 -0.51 4.01 4.23 2uxbB1 THR 73 H 0.11 -0.00 0.12 -0.55 8.28 7.96 2uxbB1 THR 73 HA 0.10 0.41 0.73 -0.75 4.39 4.87 2uxbB1 THR 73 HB 0.09 -0.12 -0.01 -0.04 4.32 4.24 2uxbB1 THR 73 HG23 0.06 0.06 0.04 -0.04 1.22 1.34 2uxbB1 LYS 74 H 0.06 -0.08 -0.02 -0.55 8.42 7.83 2uxbB1 LYS 74 HA 0.03 0.04 0.43 -0.75 4.32 4.06 2uxbB1 LYS 74 HB2 0.03 -0.04 0.17 -0.04 1.87 1.98 2uxbB1 LYS 74 HB3 0.04 0.04 0.10 -0.04 1.79 1.93 2uxbB1 LYS 74 HG2 0.02 -0.17 -0.10 -0.04 1.46 1.16 2uxbB1 LYS 74 HG3 0.02 0.03 0.08 -0.04 1.46 1.54 2uxbB1 LYS 74 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 2uxbB1 LYS 74 HD3 0.00 -0.06 0.09 -0.04 1.68 1.67 2uxbB1 LYS 74 HE2 0.01 -0.14 0.10 -0.04 2.99 2.92 2uxbB1 LYS 74 HE3 -0.00 0.38 0.16 -0.04 2.99 3.49 2uxbB1 LYS 75 H 0.03 0.14 0.28 -0.55 8.42 8.32 2uxbB1 LYS 75 HA 0.04 0.16 0.42 -0.75 4.32 4.18 2uxbB1 LYS 75 HB2 0.02 -0.05 0.10 -0.04 1.87 1.90 2uxbB1 LYS 75 HB3 0.02 0.07 0.12 -0.04 1.79 1.97 2uxbB1 LYS 75 HG2 0.03 -0.11 0.22 -0.04 1.46 1.55 2uxbB1 LYS 75 HG3 0.02 0.03 0.11 -0.04 1.46 1.58 2uxbB1 LYS 75 HD2 0.03 0.01 0.12 -0.04 1.69 1.81 2uxbB1 LYS 75 HD3 0.04 0.09 0.18 -0.04 1.68 1.95 2uxbB1 LYS 75 HE2 0.04 0.09 0.10 -0.04 2.99 3.18 2uxbB1 LYS 75 HE3 0.04 -0.04 0.11 -0.04 2.99 3.06 2uxbB1 GLN 76 H 0.02 0.03 -0.22 -0.55 8.47 7.75 2uxbB1 GLN 76 HA 0.02 0.14 0.38 -0.75 4.36 4.14 2uxbB1 GLN 76 HB2 0.01 0.02 -0.03 -0.04 2.15 2.11 2uxbB1 GLN 76 HB3 0.01 -0.06 0.07 -0.04 2.02 2.01 2uxbB1 GLN 76 HG2 0.01 0.09 0.06 -0.04 2.40 2.53 2uxbB1 GLN 76 HG3 0.02 -0.06 0.08 -0.04 2.39 2.38 2uxbB1 GLN 76 HE21 0.01 -0.03 0.06 -0.04 6.97 6.96 2uxbB1 GLN 76 HE22 0.01 0.01 0.05 -0.04 7.69 7.72 2uxbB1 ALA 77 H 0.03 0.62 -0.63 -0.55 8.40 7.88 2uxbB1 ALA 77 HA 0.03 0.10 0.67 -0.75 4.34 4.38 2uxbB1 ALA 77 HB3 0.05 -0.02 -0.05 -0.04 1.41 1.34 2uxbB1 GLN 78 H 0.03 0.44 0.02 -0.55 8.47 8.42 2uxbB1 GLN 78 HA 0.06 0.29 0.50 -0.75 4.36 4.46 2uxbB1 GLN 78 HB2 0.04 -0.03 0.11 -0.04 2.15 2.23 2uxbB1 GLN 78 HB3 0.03 -0.05 0.20 -0.04 2.02 2.16 2uxbB1 GLN 78 HG2 0.05 -0.08 -0.13 -0.04 2.40 2.20 2uxbB1 GLN 78 HG3 0.07 0.40 0.22 -0.04 2.39 3.04 2uxbB1 GLN 78 HE21 0.05 -0.05 0.05 -0.04 6.97 6.97 2uxbB1 GLN 78 HE22 0.07 -0.01 0.01 -0.04 7.69 7.71 2uxbB1 ASP 79 H 0.01 0.13 -0.00 -0.55 8.40 7.99 2uxbB1 ASP 79 HA -0.05 0.15 0.71 -0.75 4.63 4.69 2uxbB1 ASP 79 HB2 -0.01 0.04 0.06 -0.04 2.71 2.76 2uxbB1 ASP 79 HB3 -0.04 0.05 -0.04 -0.04 2.70 2.63 2uxbB1 ILE 80 H -0.00 0.10 -0.15 -0.55 8.25 7.64 2uxbB1 ILE 80 HA -0.03 0.08 0.28 -0.75 4.18 3.75 2uxbB1 ILE 80 HB 0.02 0.02 -0.06 -0.04 1.89 1.84 2uxbB1 ILE 80 HG12 0.02 0.04 0.04 -0.04 1.49 1.54 2uxbB1 ILE 80 HG13 0.01 0.07 0.04 -0.04 1.21 1.29 2uxbB1 ILE 80 HG23 0.01 -0.00 -0.10 -0.04 0.93 0.80 2uxbB1 ILE 80 HD13 0.01 -0.05 0.10 -0.04 0.88 0.90 2uxbB1 VAL 81 H -0.01 0.14 -0.96 -0.55 8.24 6.86 2uxbB1 VAL 81 HA -0.06 0.08 0.51 -0.75 4.13 3.91 2uxbB1 VAL 81 HB 0.06 0.24 0.04 -0.04 2.12 2.42 2uxbB1 VAL 81 HG13 0.21 -0.01 -0.34 -0.04 0.97 0.78 2uxbB1 VAL 81 HG23 0.17 -0.03 -0.11 -0.04 0.95 0.94 2uxbB1 ARG 82 H -0.18 0.25 0.05 -0.55 8.46 8.03 2uxbB1 ARG 82 HA -1.78 0.05 0.32 -0.75 4.34 2.17 2uxbB1 ARG 82 HB2 -0.73 0.02 0.11 -0.04 1.90 1.26 2uxbB1 ARG 82 HB3 -0.29 -0.03 0.12 -0.04 1.80 1.56 2uxbB1 ARG 82 HG2 -0.12 -0.11 0.15 -0.04 1.67 1.55 2uxbB1 ARG 82 HG3 -0.21 0.10 -0.30 -0.04 1.67 1.22 2uxbB1 ARG 82 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2uxbB1 ARG 82 HD3 -0.04 -0.05 -0.04 -0.04 3.22 3.05 2uxbB1 MET 83 H -0.23 0.16 -1.04 -0.55 8.47 6.81 2uxbB1 MET 83 HA -0.16 0.16 0.67 -0.75 4.52 4.43 2uxbB1 MET 83 HB2 -0.11 0.03 0.04 -0.04 2.15 2.07 2uxbB1 MET 83 HB3 -0.09 -0.02 -0.07 -0.04 2.03 1.82 2uxbB1 MET 83 HG2 -0.10 0.01 -0.17 -0.04 2.63 2.33 2uxbB1 MET 83 HG3 -0.05 -0.06 -0.11 -0.04 2.56 2.29 2uxbB1 MET 83 HE3 -0.03 -0.04 0.03 -0.04 2.10 2.03 2uxbB1 GLU 84 H -0.17 0.43 0.09 -0.55 8.60 8.41 2uxbB1 GLU 84 HA -0.16 -0.02 0.37 -0.75 4.29 3.73 2uxbB1 GLU 84 HB2 -0.33 0.06 0.10 -0.04 2.09 1.88 2uxbB1 GLU 84 HB3 -0.27 -0.01 -0.00 -0.04 1.99 1.66 2uxbB1 GLU 84 HG2 -0.10 0.16 0.18 -0.04 2.34 2.53 2uxbB1 GLU 84 HG3 -0.08 -0.08 -0.01 -0.04 2.34 2.13 2uxbB1 ALA 85 H -0.35 0.51 -0.38 -0.55 8.40 7.63 2uxbB1 ALA 85 HA -0.47 0.06 0.44 -0.75 4.34 3.61 2uxbB1 ALA 85 HB3 -0.04 0.02 0.00 -0.04 1.41 1.35 2uxbB1 GLU 86 H -0.15 0.66 -0.58 -0.55 8.60 7.98 2uxbB1 GLU 86 HA 0.06 0.10 0.68 -0.75 4.29 4.37 2uxbB1 GLU 86 HB2 -0.07 0.13 0.14 -0.04 2.09 2.25 2uxbB1 GLU 86 HB3 0.00 -0.11 -0.02 -0.04 1.99 1.83 2uxbB1 GLU 86 HG2 0.20 -0.08 -0.03 -0.04 2.34 2.38 2uxbB1 GLU 86 HG3 -0.13 0.08 -0.09 -0.04 2.34 2.15 2uxbB1 ARG 87 H -0.09 0.19 -0.04 -0.55 8.46 7.97 2uxbB1 ARG 87 HA -0.03 -0.03 0.32 -0.75 4.34 3.84 2uxbB1 ARG 87 HB2 -0.08 0.09 0.18 -0.04 1.90 2.05 2uxbB1 ARG 87 HB3 -0.04 0.00 -0.05 -0.04 1.80 1.67 2uxbB1 ARG 87 HG2 -0.05 -0.00 -0.01 -0.04 1.67 1.57 2uxbB1 ARG 87 HG3 -0.08 -0.08 -0.04 -0.04 1.67 1.43 2uxbB1 ARG 87 HD2 -0.03 0.06 -0.03 -0.04 3.22 3.18 2uxbB1 ARG 87 HD3 -0.04 -0.14 -0.02 -0.04 3.22 2.99 2uxbB1 ALA 88 H -0.07 0.30 -0.12 -0.55 8.40 7.97 2uxbB1 ALA 88 HA -0.00 0.09 0.56 -0.75 4.34 4.23 2uxbB1 ALA 88 HB3 0.01 0.01 -0.07 -0.04 1.41 1.32 2uxbB1 GLY 89 H 0.02 0.13 0.00 -0.55 8.43 8.03 2uxbB1 GLY 89 HA2 0.05 0.09 0.25 -0.51 4.01 3.89 2uxbB1 GLY 89 HA3 0.03 -0.06 0.33 -0.51 4.01 3.80 2uxbB1 MET 90 H 0.09 0.87 0.50 -0.55 8.47 9.38 2uxbB1 MET 90 HA 0.13 0.06 0.89 -0.75 4.52 4.84 2uxbB1 MET 90 HB2 0.25 -0.09 0.16 -0.04 2.15 2.43 2uxbB1 MET 90 HB3 0.34 0.12 0.12 -0.04 2.03 2.57 2uxbB1 MET 90 HG2 0.10 0.08 -0.70 -0.04 2.63 2.07 2uxbB1 MET 90 HG3 0.28 -0.12 -0.09 -0.04 2.56 2.59 2uxbB1 MET 90 HE3 0.20 -0.04 -0.11 -0.04 2.10 2.11 2uxbB1 PRO 91 HA -0.02 -0.03 0.42 -0.51 4.44 4.30 2uxbB1 PRO 91 HB2 0.10 -0.03 0.05 -0.04 2.28 2.35 2uxbB1 PRO 91 HB3 -0.01 -0.05 -0.15 -0.04 2.02 1.77 2uxbB1 PRO 91 HG2 -0.00 -0.02 0.03 -0.04 2.03 2.00 2uxbB1 PRO 91 HG3 -0.00 0.01 -0.06 -0.04 2.03 1.94 2uxbB1 PRO 91 HD2 0.11 0.01 0.13 -0.04 3.68 3.88 2uxbB1 PRO 91 HD3 0.07 0.28 0.10 -0.04 3.65 4.06 2uxbB1 TYR 92 H -0.45 0.09 0.43 -0.55 8.29 7.81 2uxbB1 TYR 92 HA 0.27 0.18 1.04 -0.75 4.56 5.30 2uxbB1 TYR 92 HB2 0.15 -0.10 -0.13 -0.04 3.06 2.94 2uxbB1 TYR 92 HB3 0.11 0.12 -0.07 -0.04 2.98 3.10 2uxbB1 TYR 92 HD2 0.06 0.10 -0.21 -0.04 7.15 7.06 2uxbB1 TYR 92 HE2 0.04 0.03 -0.01 -0.04 6.85 6.87 2uxbB1 VAL 93 H 0.34 0.73 0.28 -0.55 8.24 9.04 2uxbB1 VAL 93 HA 0.12 0.14 0.88 -0.75 4.13 4.51 2uxbB1 VAL 93 HB 0.22 -0.03 0.13 -0.04 2.12 2.40 2uxbB1 VAL 93 HG13 -0.12 -0.03 -0.15 -0.04 0.97 0.63 2uxbB1 VAL 93 HG23 -0.04 0.04 -0.19 -0.04 0.95 0.72 2uxbB1 ASN 94 H 0.24 0.21 0.12 -0.55 8.53 8.55 2uxbB1 ASN 94 HA 0.17 0.12 0.60 -0.75 4.76 4.89 2uxbB1 ASN 94 HB2 0.10 0.25 0.40 -0.04 2.88 3.59 2uxbB1 ASN 94 HB3 0.17 -0.11 0.01 -0.04 2.79 2.82 2uxbB1 ASN 94 HD21 0.07 -0.02 -0.05 -0.04 7.03 6.99 2uxbB1 ASN 94 HD22 0.04 0.28 -0.12 -0.04 7.74 7.90 2uxbB1 GLN 95 H 0.11 -0.03 0.04 -0.55 8.47 8.05 2uxbB1 GLN 95 HA 0.09 0.21 0.77 -0.75 4.36 4.68 2uxbB1 GLN 95 HB2 0.07 0.04 0.28 -0.04 2.15 2.50 2uxbB1 GLN 95 HB3 0.09 -0.01 0.14 -0.04 2.02 2.19 2uxbB1 GLN 95 HG2 0.15 -0.02 -0.01 -0.04 2.40 2.47 2uxbB1 GLN 95 HG3 0.21 0.18 -0.16 -0.04 2.39 2.58 2uxbB1 GLN 95 HE21 0.14 -0.01 -0.04 -0.04 6.97 7.01 2uxbB1 GLN 95 HE22 0.18 -0.04 -0.24 -0.04 7.69 7.55 2uxbB1 ARG 96 H -0.09 0.22 0.05 -0.55 8.46 8.09 2uxbB1 ARG 96 HA 0.02 0.10 0.65 -0.75 4.34 4.36 2uxbB1 ARG 96 HB2 -0.19 -0.02 -0.16 -0.04 1.90 1.49 2uxbB1 ARG 96 HB3 -0.22 -0.00 -0.06 -0.04 1.80 1.47 2uxbB1 ARG 96 HG2 -0.07 -0.01 -0.05 -0.04 1.67 1.50 2uxbB1 ARG 96 HG3 -0.02 -0.02 -0.02 -0.04 1.67 1.57 2uxbB1 ARG 96 HD2 0.02 0.36 0.32 -0.04 3.22 3.88 2uxbB1 ARG 96 HD3 -0.00 -0.02 -0.07 -0.04 3.22 3.09 2uxbB1 TRP 97 H 0.21 0.11 -0.01 -0.55 7.97 7.73 2uxbB1 TRP 97 HA -0.08 0.02 0.33 -0.75 4.62 4.14 2uxbB1 TRP 97 HB2 -0.02 -0.07 0.11 -0.04 3.23 3.22 2uxbB1 TRP 97 HB3 -0.03 0.02 0.06 -0.04 3.23 3.24 2uxbB1 TRP 97 HD1 0.03 -0.03 -0.01 -0.04 7.22 7.17 2uxbB1 TRP 97 HE1 0.07 0.09 -0.04 -0.04 10.20 10.28 2uxbB1 TRP 97 HE3 -0.03 0.00 -0.31 -0.04 7.59 7.22 2uxbB1 TRP 97 HZ2 0.10 0.10 0.00 -0.04 7.44 7.61 2uxbB1 TRP 97 HZ3 0.01 -0.32 0.18 -0.04 7.13 6.96 2uxbB1 TRP 97 HH2 0.08 -0.38 0.09 -0.04 7.19 6.93 2uxbB1 LEU 98 H -0.67 0.12 0.25 -0.55 8.37 7.52 2uxbB1 LEU 98 HA -0.18 0.06 0.41 -0.75 4.35 3.89 2uxbB1 LEU 98 HB2 -0.62 -0.04 0.05 -0.04 1.64 0.99 2uxbB1 LEU 98 HB3 -0.29 0.06 -0.11 -0.04 1.64 1.26 2uxbB1 LEU 98 HG -0.35 0.03 -0.01 -0.04 1.64 1.28 2uxbB1 LEU 98 HD13 -0.21 -0.00 0.00 -0.04 0.93 0.68 2uxbB1 LEU 98 HD23 -0.42 -0.02 0.07 -0.04 0.89 0.48 2uxbB1 GLY 99 H -0.04 0.14 0.10 -0.55 8.43 8.08 2uxbB1 GLY 99 HA2 0.21 0.04 0.40 -0.51 4.01 4.16 2uxbB1 GLY 99 HA3 0.06 0.04 0.34 -0.51 4.01 3.95 2uxbB1 GLY 100 H 0.51 0.18 0.22 -0.55 8.43 8.80 2uxbB1 GLY 100 HA2 0.29 -0.03 0.24 -0.51 4.01 4.00 2uxbB1 GLY 100 HA3 0.14 0.19 0.47 -0.51 4.01 4.29 2uxbB1 MET 101 H -0.20 0.29 -0.09 -0.55 8.47 7.92 2uxbB1 MET 101 HA -0.20 0.13 0.20 -0.75 4.52 3.89 2uxbB1 MET 101 HB2 -1.96 -0.08 0.11 -0.04 2.15 0.17 2uxbB1 MET 101 HB3 -0.35 0.10 -0.05 -0.04 2.03 1.69 2uxbB1 MET 101 HG2 -0.96 0.11 -0.04 -0.04 2.63 1.70 2uxbB1 MET 101 HG3 -0.96 -0.00 -0.08 -0.04 2.56 1.48 2uxbB1 MET 101 HE3 -1.28 0.05 -0.06 -0.04 2.10 0.78 2uxbB1 LEU 102 H 0.80 0.05 -0.09 -0.55 8.37 8.58 2uxbB1 LEU 102 HA 0.45 0.13 0.36 -0.75 4.35 4.54 2uxbB1 LEU 102 HB2 0.37 -0.15 0.06 -0.04 1.64 1.88 2uxbB1 LEU 102 HB3 0.22 0.14 -0.08 -0.04 1.64 1.89 2uxbB1 LEU 102 HG 0.27 0.09 -0.01 -0.04 1.64 1.95 2uxbB1 LEU 102 HD13 0.84 -0.02 -0.06 -0.04 0.93 1.65 2uxbB1 LEU 102 HD23 0.20 0.02 -0.08 -0.04 0.89 0.99 2uxbB1 THR 103 H 0.32 0.00 -0.12 -0.55 8.28 7.93 2uxbB1 THR 103 HA 0.15 0.14 0.30 -0.75 4.39 4.23 2uxbB1 THR 103 HB 0.20 -0.20 0.06 -0.04 4.32 4.34 2uxbB1 THR 103 HG23 0.10 0.02 -0.20 -0.04 1.22 1.10 2uxbB1 ASN 104 H 0.19 0.55 -0.53 -0.55 8.53 8.19 2uxbB1 ASN 104 HA 0.12 0.14 0.86 -0.75 4.76 5.13 2uxbB1 ASN 104 HB2 0.08 -0.06 -0.03 -0.04 2.88 2.84 2uxbB1 ASN 104 HB3 0.07 0.12 0.15 -0.04 2.79 3.09 2uxbB1 ASN 104 HD21 0.02 -0.03 0.04 -0.04 7.03 7.02 2uxbB1 ASN 104 HD22 0.03 0.07 0.03 -0.04 7.74 7.83 2uxbB1 PHE 105 H 0.32 0.63 -0.29 -0.55 8.34 8.45 2uxbB1 PHE 105 HA 0.15 0.28 0.42 -0.75 4.62 4.72 2uxbB1 PHE 105 HB2 0.12 0.20 0.27 -0.04 3.15 3.70 2uxbB1 PHE 105 HB3 0.08 -0.21 0.12 -0.04 3.06 3.00 2uxbB1 PHE 105 HD2 0.13 -0.03 -0.23 -0.04 7.28 7.10 2uxbB1 PHE 105 HE2 -0.17 0.02 -0.30 -0.04 7.38 6.89 2uxbB1 PHE 105 HZ -0.26 0.18 -0.53 -0.04 7.32 6.67 2uxbB1 LYS 106 H 0.29 0.14 -0.12 -0.55 8.42 8.19 2uxbB1 LYS 106 HA 0.12 0.06 0.31 -0.75 4.32 4.06 2uxbB1 LYS 106 HB2 0.12 0.05 0.09 -0.04 1.87 2.09 2uxbB1 LYS 106 HB3 0.08 -0.07 0.03 -0.04 1.79 1.79 2uxbB1 LYS 106 HG2 0.03 -0.02 -0.25 -0.04 1.46 1.19 2uxbB1 LYS 106 HG3 0.05 0.02 -0.00 -0.04 1.46 1.49 2uxbB1 LYS 106 HD2 0.06 0.03 0.01 -0.04 1.69 1.74 2uxbB1 LYS 106 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.65 2uxbB1 LYS 106 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.92 2uxbB1 LYS 106 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 2uxbB1 THR 107 H 0.04 0.16 -0.28 -0.55 8.28 7.65 2uxbB1 THR 107 HA -0.01 -0.02 0.49 -0.75 4.39 4.10 2uxbB1 THR 107 HB 0.01 0.19 0.17 -0.04 4.32 4.66 2uxbB1 THR 107 HG23 -0.01 -0.02 -0.12 -0.04 1.22 1.03 2uxbB1 ILE 108 H -0.03 0.63 0.06 -0.55 8.25 8.35 2uxbB1 ILE 108 HA -0.08 -0.08 0.31 -0.75 4.18 3.58 2uxbB1 ILE 108 HB -0.08 0.24 0.00 -0.04 1.89 2.02 2uxbB1 ILE 108 HG12 -0.06 0.12 -0.17 -0.04 1.49 1.35 2uxbB1 ILE 108 HG13 -0.18 -0.15 -0.48 -0.04 1.21 0.36 2uxbB1 ILE 108 HG23 -0.34 -0.05 0.01 -0.04 0.93 0.51 2uxbB1 ILE 108 HD13 -0.13 -0.03 -0.11 -0.04 0.88 0.57 2uxbB1 SER 109 H -0.10 0.17 -1.43 -0.55 8.46 6.55 2uxbB1 SER 109 HA -0.11 0.14 0.80 -0.75 4.49 4.57 2uxbB1 SER 109 HB2 -0.10 0.33 0.18 -0.04 3.95 4.32 2uxbB1 SER 109 HB3 -0.12 -0.07 -0.00 -0.04 3.93 3.70 2uxbB1 GLN 110 H -0.03 0.45 0.33 -0.55 8.47 8.67 2uxbB1 GLN 110 HA 0.02 0.03 0.39 -0.75 4.36 4.05 2uxbB1 GLN 110 HB2 -0.01 0.03 0.11 -0.04 2.15 2.23 2uxbB1 GLN 110 HB3 -0.02 -0.04 0.12 -0.04 2.02 2.05 2uxbB1 GLN 110 HG2 -0.02 -0.02 0.11 -0.04 2.40 2.44 2uxbB1 GLN 110 HG3 -0.02 0.22 0.41 -0.04 2.39 2.97 2uxbB1 GLN 110 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.89 2uxbB1 GLN 110 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 2uxbB1 ARG 111 H -0.01 0.23 -0.67 -0.55 8.46 7.46 2uxbB1 ARG 111 HA 0.01 0.10 0.57 -0.75 4.34 4.27 2uxbB1 ARG 111 HB2 -0.02 0.11 -0.11 -0.04 1.90 1.84 2uxbB1 ARG 111 HB3 -0.00 -0.05 -0.01 -0.04 1.80 1.70 2uxbB1 ARG 111 HG2 -0.01 0.04 -0.10 -0.04 1.67 1.56 2uxbB1 ARG 111 HG3 -0.02 -0.02 -0.06 -0.04 1.67 1.53 2uxbB1 ARG 111 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.12 2uxbB1 ARG 111 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 2uxbB1 VAL 112 H 0.02 0.53 -0.19 -0.55 8.24 8.05 2uxbB1 VAL 112 HA 0.03 0.04 0.60 -0.75 4.13 4.05 2uxbB1 VAL 112 HB -0.02 0.10 0.19 -0.04 2.12 2.34 2uxbB1 VAL 112 HG13 -0.02 0.03 0.01 -0.04 0.97 0.94 2uxbB1 VAL 112 HG23 0.16 0.01 0.10 -0.04 0.95 1.18 2uxbB1 HIS 113 H 0.10 0.87 0.09 -0.55 8.41 8.92 2uxbB1 HIS 113 HA -0.01 0.06 0.36 -0.75 4.63 4.29 2uxbB1 HIS 113 HB2 -0.02 0.05 -0.00 -0.04 3.26 3.24 2uxbB1 HIS 113 HB3 -0.01 0.04 -0.01 -0.04 3.20 3.17 2uxbB1 HIS 113 HD2 -0.00 0.04 -0.00 -0.04 6.97 6.96 2uxbB1 HIS 113 HE1 0.00 -0.03 0.04 -0.04 7.75 7.72 2uxbB1 ARG 114 H 0.06 0.02 -1.20 -0.55 8.46 6.79 2uxbB1 ARG 114 HA 0.06 0.04 0.53 -0.75 4.34 4.22 2uxbB1 ARG 114 HB2 0.02 0.09 0.17 -0.04 1.90 2.14 2uxbB1 ARG 114 HB3 0.02 0.22 0.15 -0.04 1.80 2.14 2uxbB1 ARG 114 HG2 0.00 -0.02 0.01 -0.04 1.67 1.62 2uxbB1 ARG 114 HG3 0.00 0.01 -0.24 -0.04 1.67 1.40 2uxbB1 ARG 114 HD2 0.03 -0.07 0.03 -0.04 3.22 3.17 2uxbB1 ARG 114 HD3 0.02 0.01 0.02 -0.04 3.22 3.23 2uxbB1 LEU 115 H 0.01 0.36 -0.10 -0.55 8.37 8.09 2uxbB1 LEU 115 HA -0.02 -0.00 0.22 -0.75 4.35 3.79 2uxbB1 LEU 115 HB2 -0.01 -0.03 0.13 -0.04 1.64 1.69 2uxbB1 LEU 115 HB3 -0.02 0.22 0.10 -0.04 1.64 1.90 2uxbB1 LEU 115 HG -0.02 0.00 -0.19 -0.04 1.64 1.39 2uxbB1 LEU 115 HD13 -0.03 -0.04 -0.03 -0.04 0.93 0.79 2uxbB1 LEU 115 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.78 2uxbB1 GLU 116 H -0.03 0.23 -0.70 -0.55 8.60 7.55 2uxbB1 GLU 116 HA -0.04 0.01 0.29 -0.75 4.29 3.80 2uxbB1 GLU 116 HB2 -0.11 0.18 0.04 -0.04 2.09 2.15 2uxbB1 GLU 116 HB3 -0.05 -0.04 0.03 -0.04 1.99 1.88 2uxbB1 GLU 116 HG2 -0.36 -0.01 0.02 -0.04 2.34 1.94 2uxbB1 GLU 116 HG3 -0.12 -0.04 0.00 -0.04 2.34 2.15 2uxbB1 GLU 117 H 0.06 0.34 0.05 -0.55 8.60 8.50 2uxbB1 GLU 117 HA 0.04 -0.05 0.40 -0.75 4.29 3.93 2uxbB1 GLU 117 HB2 0.08 0.04 0.20 -0.04 2.09 2.36 2uxbB1 GLU 117 HB3 0.05 0.06 0.15 -0.04 1.99 2.21 2uxbB1 GLU 117 HG2 0.03 -0.02 -0.11 -0.04 2.34 2.20 2uxbB1 GLU 117 HG3 0.04 -0.04 0.09 -0.04 2.34 2.38 2uxbB1 LEU 118 H 0.02 0.59 -0.38 -0.55 8.37 8.05 2uxbB1 LEU 118 HA 0.04 0.05 0.75 -0.75 4.35 4.44 2uxbB1 LEU 118 HB2 -0.01 0.03 -0.05 -0.04 1.64 1.57 2uxbB1 LEU 118 HB3 -0.03 -0.00 0.11 -0.04 1.64 1.68 2uxbB1 LEU 118 HG 0.01 -0.02 -0.09 -0.04 1.64 1.49 2uxbB1 LEU 118 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 2uxbB1 LEU 118 HD23 0.02 0.00 -0.11 -0.04 0.89 0.76 2uxbB1 GLU 119 H 0.04 0.16 -0.20 -0.55 8.60 8.05 2uxbB1 GLU 119 HA 0.07 0.14 0.79 -0.75 4.29 4.54 2uxbB1 GLU 119 HB2 0.02 -0.09 0.09 -0.04 2.09 2.08 2uxbB1 GLU 119 HB3 0.00 0.10 -0.04 -0.04 1.99 2.01 2uxbB1 GLU 119 HG2 0.00 0.40 0.30 -0.04 2.34 3.00 2uxbB1 GLU 119 HG3 0.02 -0.10 -0.35 -0.04 2.34 1.87 2uxbB1 ALA 120 H 0.04 0.13 0.17 -0.55 8.40 8.20 2uxbB1 ALA 120 HA 0.03 0.13 0.64 -0.75 4.34 4.39 2uxbB1 ALA 120 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 2uxbB1 LEU 121 H 0.06 0.33 0.15 -0.55 8.37 8.35 2uxbB1 LEU 121 HA 0.03 0.03 0.49 -0.75 4.35 4.14 2uxbB1 LEU 121 HB2 0.04 0.16 0.23 -0.04 1.64 2.04 2uxbB1 LEU 121 HB3 0.08 -0.02 0.12 -0.04 1.64 1.78 2uxbB1 LEU 121 HG 0.03 -0.05 0.04 -0.04 1.64 1.63 2uxbB1 LEU 121 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.89 2uxbB1 LEU 121 HD23 0.07 0.01 -0.18 -0.04 0.89 0.75 2uxbB1 PHE 122 H 0.18 0.03 -0.70 -0.55 8.34 7.30 2uxbB1 PHE 122 HA -0.01 0.11 0.53 -0.75 4.62 4.49 2uxbB1 PHE 122 HB2 -0.02 0.05 -0.10 -0.04 3.15 3.04 2uxbB1 PHE 122 HB3 -0.02 0.07 0.05 -0.04 3.06 3.12 2uxbB1 PHE 122 HD2 -0.02 0.02 0.03 -0.04 7.28 7.27 2uxbB1 PHE 122 HE2 -0.03 -0.02 -0.01 -0.04 7.38 7.27 2uxbB1 PHE 122 HZ -0.04 -0.04 -0.01 -0.04 7.32 7.19 2uxbB1 ALA 123 H -0.04 0.29 -0.72 -0.55 8.40 7.38 2uxbB1 ALA 123 HA -0.09 0.04 0.47 -0.75 4.34 4.00 2uxbB1 ALA 123 HB3 0.01 0.06 -0.03 -0.04 1.41 1.40 2uxbB1 SER 124 H -0.02 0.47 0.12 -0.55 8.46 8.49 2uxbB1 SER 124 HA -0.03 0.08 0.46 -0.75 4.49 4.25 2uxbB1 SER 124 HB2 -0.01 -0.01 0.04 -0.04 3.95 3.93 2uxbB1 SER 124 HB3 -0.01 0.04 0.13 -0.04 3.93 4.05 2uxbB1 PRO 125 HA -0.05 -0.01 0.49 -0.51 4.44 4.36 2uxbB1 PRO 125 HB2 -0.03 -0.01 0.21 -0.04 2.28 2.42 2uxbB1 PRO 125 HB3 -0.03 0.04 0.16 -0.04 2.02 2.15 2uxbB1 PRO 125 HG2 -0.02 0.02 0.13 -0.04 2.03 2.12 2uxbB1 PRO 125 HG3 -0.02 0.03 0.12 -0.04 2.03 2.12 2uxbB1 PRO 125 HD2 -0.02 0.07 0.22 -0.04 3.68 3.91 2uxbB1 PRO 125 HD3 -0.03 0.18 0.23 -0.04 3.65 3.99 2uxbB1 GLU 126 H -0.05 0.37 0.49 -0.55 8.60 8.86 2uxbB1 GLU 126 HA -0.02 0.08 0.67 -0.75 4.29 4.26 2uxbB1 GLU 126 HB2 -0.01 0.15 -0.03 -0.04 2.09 2.16 2uxbB1 GLU 126 HB3 -0.00 -0.05 0.12 -0.04 1.99 2.02 2uxbB1 GLU 126 HG2 -0.01 0.05 -0.15 -0.04 2.34 2.19 2uxbB1 GLU 126 HG3 -0.01 -0.11 -0.77 -0.04 2.34 1.41 2uxbB1 ILE 127 H -0.06 -0.04 0.26 -0.55 8.25 7.86 2uxbB1 ILE 127 HA -0.03 0.17 0.45 -0.75 4.18 4.02 2uxbB1 ILE 127 HB -0.11 -0.11 0.11 -0.04 1.89 1.74 2uxbB1 ILE 127 HG12 -0.21 0.11 0.08 -0.04 1.49 1.43 2uxbB1 ILE 127 HG13 -0.13 -0.01 0.15 -0.04 1.21 1.18 2uxbB1 ILE 127 HG23 -0.13 0.01 -0.08 -0.04 0.93 0.69 2uxbB1 ILE 127 HD13 -0.36 0.00 -0.11 -0.04 0.88 0.37 2uxbB1 GLU 128 H -0.04 0.01 -0.10 -0.55 8.60 7.93 2uxbB1 GLU 128 HA -0.02 0.08 0.33 -0.75 4.29 3.92 2uxbB1 GLU 128 HB2 -0.02 -0.02 -0.04 -0.04 2.09 1.97 2uxbB1 GLU 128 HB3 -0.02 -0.02 -0.00 -0.04 1.99 1.91 2uxbB1 GLU 128 HG2 -0.03 0.00 -0.01 -0.04 2.34 2.27 2uxbB1 GLU 128 HG3 -0.03 0.02 0.00 -0.04 2.34 2.29 2uxbB1 GLU 129 H -0.01 0.10 -0.66 -0.55 8.60 7.49 2uxbB1 GLU 129 HA -0.00 -0.06 0.40 -0.75 4.29 3.87 2uxbB1 GLU 129 HB2 -0.01 -0.07 0.04 -0.04 2.09 2.01 2uxbB1 GLU 129 HB3 -0.00 0.20 0.04 -0.04 1.99 2.18 2uxbB1 GLU 129 HG2 0.00 -0.01 -0.05 -0.04 2.34 2.24 2uxbB1 GLU 129 HG3 -0.00 -0.07 0.05 -0.04 2.34 2.29 2uxbB1 ARG 130 H 0.00 -0.01 0.11 -0.55 8.46 8.01 2uxbB1 ARG 130 HA 0.00 -0.04 0.42 -0.75 4.34 3.97 2uxbB1 ARG 130 HB2 0.01 0.02 -0.40 -0.04 1.90 1.49 2uxbB1 ARG 130 HB3 0.01 0.04 0.06 -0.04 1.80 1.88 2uxbB1 ARG 130 HG2 0.01 -0.04 0.05 -0.04 1.67 1.64 2uxbB1 ARG 130 HG3 0.01 -0.01 -0.00 -0.04 1.67 1.63 2uxbB1 ARG 130 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 2uxbB1 ARG 130 HD3 0.01 0.03 0.13 -0.04 3.22 3.34 2uxbB1 PRO 131 HA 0.01 0.03 0.39 -0.51 4.44 4.36 2uxbB1 PRO 131 HB2 0.01 -0.11 0.04 -0.04 2.28 2.18 2uxbB1 PRO 131 HB3 0.01 0.07 0.14 -0.04 2.02 2.20 2uxbB1 PRO 131 HG2 0.01 0.01 0.07 -0.04 2.03 2.07 2uxbB1 PRO 131 HG3 0.01 0.07 0.09 -0.04 2.03 2.16 2uxbB1 PRO 131 HD2 0.01 0.09 0.23 -0.04 3.68 3.97 2uxbB1 PRO 131 HD3 0.00 0.13 0.20 -0.04 3.65 3.94 2uxbB1 LYS 132 H 0.01 0.15 0.15 -0.55 8.42 8.17 2uxbB1 LYS 132 HA 0.02 0.19 0.43 -0.75 4.32 4.20 2uxbB1 LYS 132 HB2 0.01 -0.04 0.04 -0.04 1.87 1.84 2uxbB1 LYS 132 HB3 0.01 0.06 0.13 -0.04 1.79 1.95 2uxbB1 LYS 132 HG2 0.00 0.12 0.04 -0.04 1.46 1.59 2uxbB1 LYS 132 HG3 0.00 -0.03 0.09 -0.04 1.46 1.48 2uxbB1 LYS 132 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 2uxbB1 LYS 132 HD3 0.00 0.02 0.01 -0.04 1.68 1.68 2uxbB1 LYS 132 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 2uxbB1 LYS 132 HE3 -0.00 0.00 0.01 -0.04 2.99 2.95 2uxbB1 LYS 133 H 0.01 0.02 -1.14 -0.55 8.42 6.76 2uxbB1 LYS 133 HA 0.02 0.09 0.37 -0.75 4.32 4.04 2uxbB1 LYS 133 HB2 0.01 0.04 -0.02 -0.04 1.87 1.86 2uxbB1 LYS 133 HB3 0.02 0.00 0.00 -0.04 1.79 1.77 2uxbB1 LYS 133 HG2 0.01 0.03 -0.02 -0.04 1.46 1.44 2uxbB1 LYS 133 HG3 0.01 -0.07 -0.06 -0.04 1.46 1.30 2uxbB1 LYS 133 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 2uxbB1 LYS 133 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 2uxbB1 LYS 133 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2uxbB1 LYS 133 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2uxbB1 GLU 134 H 0.02 0.61 -0.09 -0.55 8.60 8.59 2uxbB1 GLU 134 HA 0.02 0.01 0.58 -0.75 4.29 4.14 2uxbB1 GLU 134 HB2 0.02 0.23 0.08 -0.04 2.09 2.38 2uxbB1 GLU 134 HB3 0.02 -0.03 0.00 -0.04 1.99 1.94 2uxbB1 GLU 134 HG2 0.01 -0.08 0.00 -0.04 2.34 2.24 2uxbB1 GLU 134 HG3 0.01 0.04 0.00 -0.04 2.34 2.36 2uxbB1 GLN 135 H 0.03 0.10 -0.23 -0.55 8.47 7.82 2uxbB1 GLN 135 HA 0.07 0.13 0.21 -0.75 4.36 4.02 2uxbB1 GLN 135 HB2 0.03 0.03 0.18 -0.04 2.15 2.36 2uxbB1 GLN 135 HB3 0.08 -0.02 0.18 -0.04 2.02 2.22 2uxbB1 GLN 135 HG2 0.06 0.03 0.05 -0.04 2.40 2.50 2uxbB1 GLN 135 HG3 0.03 -0.02 0.06 -0.04 2.39 2.43 2uxbB1 GLN 135 HE21 0.00 -0.16 -0.07 -0.04 6.97 6.70 2uxbB1 GLN 135 HE22 0.01 0.30 -0.13 -0.04 7.69 7.83 2uxbB1 VAL 136 H -0.01 0.45 -0.86 -0.55 8.24 7.27 2uxbB1 VAL 136 HA -0.19 0.16 0.63 -0.75 4.13 3.97 2uxbB1 VAL 136 HB 0.02 -0.01 -0.01 -0.04 2.12 2.09 2uxbB1 VAL 136 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.87 2uxbB1 VAL 136 HG23 0.00 0.06 -0.30 -0.04 0.95 0.67 2uxbB1 ARG 137 H 0.02 0.32 0.12 -0.55 8.46 8.37 2uxbB1 ARG 137 HA 0.15 0.01 0.57 -0.75 4.34 4.32 2uxbB1 ARG 137 HB2 0.04 -0.01 0.11 -0.04 1.90 1.99 2uxbB1 ARG 137 HB3 0.06 0.04 0.18 -0.04 1.80 2.04 2uxbB1 ARG 137 HG2 0.02 0.20 0.33 -0.04 1.67 2.19 2uxbB1 ARG 137 HG3 0.02 -0.09 0.25 -0.04 1.67 1.80 2uxbB1 ARG 137 HD2 0.02 -0.00 0.06 -0.04 3.22 3.26 2uxbB1 ARG 137 HD3 0.02 0.01 0.05 -0.04 3.22 3.25 2uxbB1 LEU 138 H -0.00 0.54 0.11 -0.55 8.37 8.47 2uxbB1 LEU 138 HA -0.02 0.07 0.39 -0.75 4.35 4.04 2uxbB1 LEU 138 HB2 0.02 0.08 0.02 -0.04 1.64 1.72 2uxbB1 LEU 138 HB3 0.01 0.04 0.09 -0.04 1.64 1.74 2uxbB1 LEU 138 HG 0.01 -0.04 0.11 -0.04 1.64 1.69 2uxbB1 LEU 138 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 2uxbB1 LEU 138 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 2uxbB1 LYS 139 H -0.10 0.43 -0.90 -0.55 8.42 7.30 2uxbB1 LYS 139 HA -0.37 0.17 0.36 -0.75 4.32 3.73 2uxbB1 LYS 139 HB2 -0.18 -0.03 -0.68 -0.04 1.87 0.95 2uxbB1 LYS 139 HB3 -0.38 0.17 -0.09 -0.04 1.79 1.46 2uxbB1 LYS 139 HG2 -0.85 0.06 -0.01 -0.04 1.46 0.62 2uxbB1 LYS 139 HG3 -0.22 0.04 -0.09 -0.04 1.46 1.14 2uxbB1 LYS 139 HD2 -0.32 -0.04 -0.21 -0.04 1.69 1.08 2uxbB1 LYS 139 HD3 -0.40 -0.08 -0.04 -0.04 1.68 1.12 2uxbB1 LYS 139 HE2 -0.17 0.00 -0.03 -0.04 2.99 2.76 2uxbB1 LYS 139 HE3 -0.20 -0.05 -0.03 -0.04 2.99 2.67 2uxbB1 HIS 140 H -0.17 0.64 0.31 -0.55 8.41 8.65 2uxbB1 HIS 140 HA -0.09 0.07 0.62 -0.75 4.63 4.48 2uxbB1 HIS 140 HB2 -0.04 0.00 0.34 -0.04 3.26 3.52 2uxbB1 HIS 140 HB3 -0.05 -0.05 0.11 -0.04 3.20 3.17 2uxbB1 HIS 140 HD2 -0.02 -0.09 -0.20 -0.04 6.97 6.62 2uxbB1 HIS 140 HE1 -0.02 0.00 0.00 -0.04 7.75 7.68 2uxbB1 GLU 141 H 0.04 0.69 0.25 -0.55 8.60 9.03 2uxbB1 GLU 141 HA -0.01 0.01 0.47 -0.75 4.29 4.01 2uxbB1 GLU 141 HB2 -0.00 0.10 0.15 -0.04 2.09 2.29 2uxbB1 GLU 141 HB3 -0.00 0.01 0.21 -0.04 1.99 2.16 2uxbB1 GLU 141 HG2 0.01 0.01 0.05 -0.04 2.34 2.37 2uxbB1 GLU 141 HG3 0.01 -0.03 0.07 -0.04 2.34 2.35 2uxbB1 LEU 142 H -0.07 0.32 -1.42 -0.55 8.37 6.66 2uxbB1 LEU 142 HA -0.08 0.01 0.40 -0.75 4.35 3.93 2uxbB1 LEU 142 HB2 -0.10 0.05 -0.24 -0.04 1.64 1.31 2uxbB1 LEU 142 HB3 -0.19 -0.04 -0.33 -0.04 1.64 1.04 2uxbB1 LEU 142 HG -0.20 0.24 0.06 -0.04 1.64 1.70 2uxbB1 LEU 142 HD13 -0.38 -0.03 -0.20 -0.04 0.93 0.28 2uxbB1 LEU 142 HD23 -0.08 -0.09 0.07 -0.04 0.89 0.75 2uxbB1 GLU 143 H -0.10 0.15 0.34 -0.55 8.60 8.44 2uxbB1 GLU 143 HA -0.12 0.15 0.63 -0.75 4.29 4.19 2uxbB1 GLU 143 HB2 -0.02 -0.09 0.31 -0.04 2.09 2.24 2uxbB1 GLU 143 HB3 -0.06 -0.04 0.06 -0.04 1.99 1.91 2uxbB1 GLU 143 HG2 -0.15 0.00 0.03 -0.04 2.34 2.18 2uxbB1 GLU 143 HG3 -0.20 0.49 -0.04 -0.04 2.34 2.55 2uxbB1 ARG 144 H -0.11 0.42 0.22 -0.55 8.46 8.44 2uxbB1 ARG 144 HA -0.35 0.09 0.49 -0.75 4.34 3.81 2uxbB1 ARG 144 HB2 -0.14 -0.01 0.18 -0.04 1.90 1.89 2uxbB1 ARG 144 HB3 -0.41 -0.02 -0.01 -0.04 1.80 1.32 2uxbB1 ARG 144 HG2 -0.22 0.00 0.05 -0.04 1.67 1.47 2uxbB1 ARG 144 HG3 -0.10 0.02 0.09 -0.04 1.67 1.64 2uxbB1 ARG 144 HD2 -0.03 0.00 0.01 -0.04 3.22 3.16 2uxbB1 ARG 144 HD3 -0.03 0.00 -0.01 -0.04 3.22 3.14 2uxbB1 LEU 145 H -0.12 0.10 -0.22 -0.55 8.37 7.59 2uxbB1 LEU 145 HA -0.06 -0.03 0.30 -0.75 4.35 3.81 2uxbB1 LEU 145 HB2 -0.06 0.14 0.02 -0.04 1.64 1.70 2uxbB1 LEU 145 HB3 -0.03 0.09 0.01 -0.04 1.64 1.67 2uxbB1 LEU 145 HG -0.05 -0.12 -0.18 -0.04 1.64 1.25 2uxbB1 LEU 145 HD13 -0.02 0.06 -0.01 -0.04 0.93 0.92 2uxbB1 LEU 145 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 2uxbB1 GLN 146 H -0.09 0.41 -0.32 -0.55 8.47 7.92 2uxbB1 GLN 146 HA -0.03 0.05 0.17 -0.75 4.36 3.79 2uxbB1 GLN 146 HB2 -0.07 0.09 0.00 -0.04 2.15 2.14 2uxbB1 GLN 146 HB3 -0.03 -0.04 0.11 -0.04 2.02 2.01 2uxbB1 GLN 146 HG2 -0.04 -0.05 0.06 -0.04 2.40 2.33 2uxbB1 GLN 146 HG3 -0.08 0.40 0.21 -0.04 2.39 2.88 2uxbB1 GLN 146 HE21 -0.04 -0.03 0.03 -0.04 6.97 6.89 2uxbB1 GLN 146 HE22 -0.02 -0.03 0.04 -0.04 7.69 7.64 2uxbB1 LYS 147 H -0.16 0.48 -1.00 -0.55 8.42 7.19 2uxbB1 LYS 147 HA -0.01 0.14 0.86 -0.75 4.32 4.56 2uxbB1 LYS 147 HB2 -0.37 0.01 0.25 -0.04 1.87 1.72 2uxbB1 LYS 147 HB3 -0.07 -0.11 0.04 -0.04 1.79 1.61 2uxbB1 LYS 147 HG2 -0.06 -0.04 -0.05 -0.04 1.46 1.27 2uxbB1 LYS 147 HG3 -0.13 0.38 0.03 -0.04 1.46 1.71 2uxbB1 LYS 147 HD2 -0.20 -0.12 0.02 -0.04 1.69 1.35 2uxbB1 LYS 147 HD3 -0.08 -0.08 0.01 -0.04 1.68 1.48 2uxbB1 LYS 147 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 2uxbB1 LYS 147 HE3 -0.08 0.16 -0.08 -0.04 2.99 2.94 2uxbB1 TYR 148 H -0.26 0.43 0.19 -0.55 8.29 8.10 2uxbB1 TYR 148 HA -0.05 -0.08 0.48 -0.75 4.56 4.17 2uxbB1 TYR 148 HB2 -0.08 0.02 0.13 -0.04 3.06 3.08 2uxbB1 TYR 148 HB3 -0.13 -0.04 0.04 -0.04 2.98 2.80 2uxbB1 TYR 148 HD2 -0.05 -0.02 -0.03 -0.04 7.15 7.01 2uxbB1 TYR 148 HE2 -0.03 -0.00 -0.02 -0.04 6.85 6.76 2uxbB1 LEU 149 H 0.05 0.43 -0.01 -0.55 8.37 8.29 2uxbB1 LEU 149 HA 0.01 0.07 0.53 -0.75 4.35 4.21 2uxbB1 LEU 149 HB2 0.04 0.09 0.07 -0.04 1.64 1.80 2uxbB1 LEU 149 HB3 0.15 -0.02 0.04 -0.04 1.64 1.77 2uxbB1 LEU 149 HG 0.03 -0.03 0.03 -0.04 1.64 1.62 2uxbB1 LEU 149 HD13 0.04 0.03 -0.19 -0.04 0.93 0.77 2uxbB1 LEU 149 HD23 -0.19 -0.03 -0.21 -0.04 0.89 0.42 2uxbB1 SER 150 H 0.02 0.35 -0.59 -0.55 8.46 7.69 2uxbB1 SER 150 HA 0.01 0.15 0.50 -0.75 4.49 4.39 2uxbB1 SER 150 HB2 0.10 0.01 0.10 -0.04 3.95 4.12 2uxbB1 SER 150 HB3 0.08 0.23 0.10 -0.04 3.93 4.30 2uxbB1 GLY 151 H -0.37 0.17 0.06 -0.55 8.43 7.75 2uxbB1 GLY 151 HA2 -0.50 0.21 0.83 -0.51 4.01 4.03 2uxbB1 GLY 151 HA3 -2.12 0.01 0.54 -0.51 4.01 1.93 2uxbB1 PHE 152 H -0.04 0.01 -0.36 -0.55 8.34 7.40 2uxbB1 PHE 152 HA -0.06 0.08 0.58 -0.75 4.62 4.47 2uxbB1 PHE 152 HB2 -0.12 0.09 -0.27 -0.04 3.15 2.80 2uxbB1 PHE 152 HB3 -0.11 -0.03 -0.15 -0.04 3.06 2.72 2uxbB1 PHE 152 HD2 -0.07 0.02 -0.12 -0.04 7.28 7.07 2uxbB1 PHE 152 HE2 -0.10 0.12 -0.10 -0.04 7.38 7.27 2uxbB1 PHE 152 HZ -0.32 0.04 -0.16 -0.04 7.32 6.84 2uxbB1 ARG 153 H -0.00 0.09 -0.01 -0.55 8.46 7.98 2uxbB1 ARG 153 HA -0.07 0.06 0.38 -0.75 4.34 3.96 2uxbB1 ARG 153 HB2 -0.01 0.11 0.16 -0.04 1.90 2.12 2uxbB1 ARG 153 HB3 -0.03 0.03 0.08 -0.04 1.80 1.85 2uxbB1 ARG 153 HG2 -0.06 0.02 0.07 -0.04 1.67 1.65 2uxbB1 ARG 153 HG3 -0.04 -0.01 0.02 -0.04 1.67 1.59 2uxbB1 ARG 153 HD2 -0.04 0.02 -0.22 -0.04 3.22 2.94 2uxbB1 ARG 153 HD3 -0.05 -0.04 -0.07 -0.04 3.22 3.02 2uxbB1 LEU 154 H -0.08 -0.12 -0.52 -0.55 8.37 7.11 2uxbB1 LEU 154 HA -0.04 0.08 0.32 -0.75 4.35 3.95 2uxbB1 LEU 154 HB2 -0.03 -0.13 -0.03 -0.04 1.64 1.41 2uxbB1 LEU 154 HB3 -0.01 0.07 -0.11 -0.04 1.64 1.55 2uxbB1 LEU 154 HG -0.05 -0.13 -0.06 -0.04 1.64 1.36 2uxbB1 LEU 154 HD13 0.03 0.03 -0.25 -0.04 0.93 0.69 2uxbB1 LEU 154 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.75 2uxbB1 LEU 155 H -0.12 -0.03 -0.13 -0.55 8.37 7.54 2uxbB1 LEU 155 HA -0.03 -0.02 0.33 -0.75 4.35 3.89 2uxbB1 LEU 155 HB2 -0.29 0.12 0.02 -0.04 1.64 1.45 2uxbB1 LEU 155 HB3 0.02 -0.03 -0.12 -0.04 1.64 1.47 2uxbB1 LEU 155 HG -0.05 -0.05 0.04 -0.04 1.64 1.54 2uxbB1 LEU 155 HD13 0.10 -0.01 -0.04 -0.04 0.93 0.93 2uxbB1 LEU 155 HD23 0.02 0.03 0.02 -0.04 0.89 0.92 2uxbB1 LYS 156 H -0.01 0.11 0.19 -0.55 8.42 8.16 2uxbB1 LYS 156 HA 0.14 0.19 0.82 -0.75 4.32 4.71 2uxbB1 LYS 156 HB2 0.01 -0.01 0.08 -0.04 1.87 1.91 2uxbB1 LYS 156 HB3 0.04 -0.08 0.17 -0.04 1.79 1.88 2uxbB1 LYS 156 HG2 -0.00 0.40 -0.13 -0.04 1.46 1.69 2uxbB1 LYS 156 HG3 0.01 -0.09 0.02 -0.04 1.46 1.36 2uxbB1 LYS 156 HD2 0.05 -0.12 0.07 -0.04 1.69 1.64 2uxbB1 LYS 156 HD3 0.03 0.14 0.04 -0.04 1.68 1.85 2uxbB1 LYS 156 HE2 -0.00 -0.09 0.01 -0.04 2.99 2.87 2uxbB1 LYS 156 HE3 -0.02 -0.09 0.00 -0.04 2.99 2.84 2uxbB1 ARG 157 H -0.13 0.18 0.00 -0.55 8.46 7.96 2uxbB1 ARG 157 HA -0.32 0.00 0.41 -0.75 4.34 3.68 2uxbB1 ARG 157 HB2 -0.11 0.03 0.06 -0.04 1.90 1.83 2uxbB1 ARG 157 HB3 -0.05 0.16 0.02 -0.04 1.80 1.89 2uxbB1 ARG 157 HG2 -0.06 -0.21 -0.17 -0.04 1.67 1.19 2uxbB1 ARG 157 HG3 -0.07 0.15 -0.17 -0.04 1.67 1.53 2uxbB1 ARG 157 HD2 -0.02 0.00 -0.11 -0.04 3.22 3.05 2uxbB1 ARG 157 HD3 -0.02 0.02 -0.06 -0.04 3.22 3.11 2uxbB1 LEU 158 H -0.43 0.07 0.10 -0.55 8.37 7.56 2uxbB1 LEU 158 HA -0.37 -0.03 0.37 -0.75 4.35 3.57 2uxbB1 LEU 158 HB2 -0.10 0.02 0.12 -0.04 1.64 1.64 2uxbB1 LEU 158 HB3 -0.05 0.08 0.05 -0.04 1.64 1.67 2uxbB1 LEU 158 HG -0.27 -0.09 0.12 -0.04 1.64 1.35 2uxbB1 LEU 158 HD13 0.00 0.02 0.03 -0.04 0.93 0.93 2uxbB1 LEU 158 HD23 -0.04 0.04 0.04 -0.04 0.89 0.89 2uxbB1 PRO 159 HA 0.00 0.07 0.39 -0.51 4.44 4.39 2uxbB1 PRO 159 HB2 0.08 0.01 0.15 -0.04 2.28 2.48 2uxbB1 PRO 159 HB3 0.08 -0.03 0.14 -0.04 2.02 2.17 2uxbB1 PRO 159 HG2 0.07 0.02 -0.12 -0.04 2.03 1.96 2uxbB1 PRO 159 HG3 0.13 -0.01 0.09 -0.04 2.03 2.20 2uxbB1 PRO 159 HD2 0.01 0.03 0.16 -0.04 3.68 3.84 2uxbB1 PRO 159 HD3 0.04 0.07 0.18 -0.04 3.65 3.90 2uxbB1 ASP 160 H 0.05 0.31 0.14 -0.55 8.40 8.35 2uxbB1 ASP 160 HA 0.06 0.18 0.77 -0.75 4.63 4.90 2uxbB1 ASP 160 HB2 0.03 0.16 0.19 -0.04 2.71 3.05 2uxbB1 ASP 160 HB3 0.04 -0.02 0.22 -0.04 2.70 2.90 2uxbB1 ALA 161 H 0.09 0.16 -0.13 -0.55 8.40 7.97 2uxbB1 ALA 161 HA 0.15 0.21 0.16 -0.75 4.34 4.10 2uxbB1 ALA 161 HB3 0.25 0.06 -0.06 -0.04 1.41 1.62 2uxbB1 ILE 162 H 0.08 0.16 -0.03 -0.55 8.25 7.91 2uxbB1 ILE 162 HA 0.08 0.22 0.73 -0.75 4.18 4.45 2uxbB1 ILE 162 HB 0.04 0.11 -0.05 -0.04 1.89 1.96 2uxbB1 ILE 162 HG12 0.17 0.08 0.11 -0.04 1.49 1.82 2uxbB1 ILE 162 HG13 0.13 0.21 -0.02 -0.04 1.21 1.49 2uxbB1 ILE 162 HG23 0.00 -0.04 -0.15 -0.04 0.93 0.71 2uxbB1 ILE 162 HD13 0.17 -0.04 -0.08 -0.04 0.88 0.89 2uxbB1 PHE 163 H -0.02 0.48 -0.01 -0.55 8.34 8.24 2uxbB1 PHE 163 HA -0.10 0.16 0.73 -0.75 4.62 4.66 2uxbB1 PHE 163 HB2 -0.57 0.03 -0.09 -0.04 3.15 2.48 2uxbB1 PHE 163 HB3 -0.84 -0.05 0.04 -0.04 3.06 2.17 2uxbB1 PHE 163 HD2 -0.02 -0.03 -0.26 -0.04 7.28 6.92 2uxbB1 PHE 163 HE2 0.06 -0.01 -0.15 -0.04 7.38 7.24 2uxbB1 PHE 163 HZ 0.01 -0.03 -0.15 -0.04 7.32 7.11 2uxbB1 VAL 164 H -0.31 0.76 0.40 -0.55 8.24 8.53 2uxbB1 VAL 164 HA 0.07 0.25 1.06 -0.75 4.13 4.76 2uxbB1 VAL 164 HB -0.12 0.04 0.06 -0.04 2.12 2.06 2uxbB1 VAL 164 HG13 -0.04 -0.07 -0.40 -0.04 0.97 0.43 2uxbB1 VAL 164 HG23 -0.05 0.01 -0.15 -0.04 0.95 0.72 2uxbB1 VAL 165 H 0.10 0.58 0.36 -0.55 8.24 8.74 2uxbB1 VAL 165 HA 0.10 0.14 0.64 -0.75 4.13 4.26 2uxbB1 VAL 165 HB 0.08 -0.31 0.34 -0.04 2.12 2.20 2uxbB1 VAL 165 HG13 0.08 0.01 0.01 -0.04 0.97 1.03 2uxbB1 VAL 165 HG23 0.21 0.17 0.11 -0.04 0.95 1.40 2uxbB1 ASP 166 H 0.03 0.04 0.14 -0.55 8.40 8.06 2uxbB1 ASP 166 HA -0.02 0.41 1.06 -0.75 4.63 5.33 2uxbB1 ASP 166 HB2 0.00 0.16 0.12 -0.04 2.71 2.95 2uxbB1 ASP 166 HB3 0.00 -0.12 0.26 -0.04 2.70 2.80 2uxbB1 PRO 167 HA -0.07 0.05 0.26 -0.51 4.44 4.17 2uxbB1 PRO 167 HB2 -0.06 0.08 -0.10 -0.04 2.28 2.16 2uxbB1 PRO 167 HB3 -0.07 0.14 -0.07 -0.04 2.02 1.98 2uxbB1 PRO 167 HG2 -0.03 -0.16 0.05 -0.04 2.03 1.85 2uxbB1 PRO 167 HG3 -0.02 0.14 -0.09 -0.04 2.03 2.02 2uxbB1 PRO 167 HD2 -0.03 0.05 0.24 -0.04 3.68 3.90 2uxbB1 PRO 167 HD3 -0.05 0.37 -0.17 -0.04 3.65 3.76 2uxbB1 THR 168 H -0.04 0.10 -0.15 -0.55 8.28 7.64 2uxbB1 THR 168 HA -0.04 0.12 0.33 -0.75 4.39 4.04 2uxbB1 THR 168 HB -0.03 -0.09 0.04 -0.04 4.32 4.19 2uxbB1 THR 168 HG23 -0.03 0.03 -0.17 -0.04 1.22 1.02 2uxbB1 LYS 169 H -0.03 0.15 -0.42 -0.55 8.42 7.57 2uxbB1 LYS 169 HA -0.02 0.24 0.79 -0.75 4.32 4.58 2uxbB1 LYS 169 HB2 -0.00 -0.03 0.08 -0.04 1.87 1.87 2uxbB1 LYS 169 HB3 0.01 -0.04 0.18 -0.04 1.79 1.90 2uxbB1 LYS 169 HG2 0.01 0.03 -0.19 -0.04 1.46 1.27 2uxbB1 LYS 169 HG3 0.01 0.05 0.04 -0.04 1.46 1.52 2uxbB1 LYS 169 HD2 0.02 -0.04 0.00 -0.04 1.69 1.64 2uxbB1 LYS 169 HD3 0.04 -0.15 -0.05 -0.04 1.68 1.48 2uxbB1 LYS 169 HE2 0.02 0.04 -0.03 -0.04 2.99 2.99 2uxbB1 LYS 169 HE3 0.04 0.07 -0.20 -0.04 2.99 2.86 2uxbB1 GLU 170 H -0.03 0.44 0.12 -0.55 8.60 8.58 2uxbB1 GLU 170 HA -0.05 0.19 0.70 -0.75 4.29 4.38 2uxbB1 GLU 170 HB2 -0.05 0.07 0.06 -0.04 2.09 2.12 2uxbB1 GLU 170 HB3 -0.18 -0.03 0.21 -0.04 1.99 1.95 2uxbB1 GLU 170 HG2 0.13 0.05 -0.02 -0.04 2.34 2.47 2uxbB1 GLU 170 HG3 0.09 0.07 0.01 -0.04 2.34 2.47 2uxbB1 ALA 171 H -0.08 0.29 -0.84 -0.55 8.40 7.22 2uxbB1 ALA 171 HA -0.14 -0.06 0.38 -0.75 4.34 3.77 2uxbB1 ALA 171 HB3 -0.08 0.07 0.03 -0.04 1.41 1.39 2uxbB1 ILE 172 H -0.15 0.00 -0.72 -0.55 8.25 6.84 2uxbB1 ILE 172 HA -0.14 0.10 0.33 -0.75 4.18 3.71 2uxbB1 ILE 172 HB -0.10 0.02 -0.12 -0.04 1.89 1.65 2uxbB1 ILE 172 HG12 -0.00 0.04 0.01 -0.04 1.49 1.50 2uxbB1 ILE 172 HG13 -0.06 -0.01 -0.02 -0.04 1.21 1.08 2uxbB1 ILE 172 HG23 -0.01 0.01 0.03 -0.04 0.93 0.91 2uxbB1 ILE 172 HD13 -0.04 0.09 0.01 -0.04 0.88 0.90 2uxbB1 ALA 173 H -0.47 1.00 -0.12 -0.55 8.40 8.26 2uxbB1 ALA 173 HA -1.54 0.09 0.73 -0.75 4.34 2.87 2uxbB1 ALA 173 HB3 -1.31 0.00 0.08 -0.04 1.41 0.14 2uxbB1 VAL 174 H -0.31 0.25 0.02 -0.55 8.24 7.65 2uxbB1 VAL 174 HA -0.16 0.09 0.35 -0.75 4.13 3.65 2uxbB1 VAL 174 HB -0.15 -0.03 0.21 -0.04 2.12 2.11 2uxbB1 VAL 174 HG13 -0.11 0.03 -0.18 -0.04 0.97 0.66 2uxbB1 VAL 174 HG23 -0.13 -0.01 -0.05 -0.04 0.95 0.72 2uxbB1 ARG 175 H -0.17 0.79 -0.02 -0.55 8.46 8.50 2uxbB1 ARG 175 HA -0.11 0.02 0.30 -0.75 4.34 3.80 2uxbB1 ARG 175 HB2 -0.10 -0.00 0.09 -0.04 1.90 1.85 2uxbB1 ARG 175 HB3 -0.12 0.02 -0.03 -0.04 1.80 1.63 2uxbB1 ARG 175 HG2 -0.07 -0.02 0.10 -0.04 1.67 1.64 2uxbB1 ARG 175 HG3 -0.07 -0.02 0.01 -0.04 1.67 1.54 2uxbB1 ARG 175 HD2 -0.06 0.03 -0.21 -0.04 3.22 2.93 2uxbB1 ARG 175 HD3 -0.04 -0.00 -0.04 -0.04 3.22 3.09 2uxbB1 GLU 176 H -0.24 0.25 -1.02 -0.55 8.60 7.04 2uxbB1 GLU 176 HA -0.05 0.06 0.53 -0.75 4.29 4.08 2uxbB1 GLU 176 HB2 -0.39 0.11 0.21 -0.04 2.09 1.98 2uxbB1 GLU 176 HB3 -0.07 -0.08 -0.01 -0.04 1.99 1.79 2uxbB1 GLU 176 HG2 0.05 0.03 0.09 -0.04 2.34 2.47 2uxbB1 GLU 176 HG3 -0.03 0.10 0.06 -0.04 2.34 2.43 2uxbB1 ALA 177 H -0.12 0.53 0.05 -0.55 8.40 8.31 2uxbB1 ALA 177 HA 0.02 0.01 0.37 -0.75 4.34 3.99 2uxbB1 ALA 177 HB3 -0.04 0.08 0.09 -0.04 1.41 1.50 2uxbB1 ARG 178 H -0.09 0.36 -0.03 -0.55 8.46 8.15 2uxbB1 ARG 178 HA -0.14 0.04 0.21 -0.75 4.34 3.70 2uxbB1 ARG 178 HB2 -0.13 0.03 -0.05 -0.04 1.90 1.71 2uxbB1 ARG 178 HB3 -0.17 -0.00 0.01 -0.04 1.80 1.60 2uxbB1 ARG 178 HG2 -0.11 0.19 0.04 -0.04 1.67 1.74 2uxbB1 ARG 178 HG3 -0.11 -0.06 -0.03 -0.04 1.67 1.42 2uxbB1 ARG 178 HD2 -0.12 -0.03 0.00 -0.04 3.22 3.03 2uxbB1 ARG 178 HD3 -0.11 -0.05 -0.02 -0.04 3.22 3.00 2uxbB1 LYS 179 H -0.06 0.30 -0.48 -0.55 8.42 7.63 2uxbB1 LYS 179 HA -0.02 -0.06 0.28 -0.75 4.32 3.77 2uxbB1 LYS 179 HB2 -0.02 0.13 0.19 -0.04 1.87 2.13 2uxbB1 LYS 179 HB3 0.03 0.16 0.09 -0.04 1.79 2.02 2uxbB1 LYS 179 HG2 0.05 0.01 0.05 -0.04 1.46 1.53 2uxbB1 LYS 179 HG3 0.02 -0.05 0.10 -0.04 1.46 1.48 2uxbB1 LYS 179 HD2 0.04 -0.04 0.02 -0.04 1.69 1.67 2uxbB1 LYS 179 HD3 0.03 -0.04 0.02 -0.04 1.68 1.65 2uxbB1 LYS 179 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.92 2uxbB1 LYS 179 HE3 -0.01 0.17 0.02 -0.04 2.99 3.12 2uxbB1 LEU 180 H 0.04 0.86 -0.66 -0.55 8.37 8.05 2uxbB1 LEU 180 HA 0.19 0.12 0.92 -0.75 4.35 4.83 2uxbB1 LEU 180 HB2 0.09 0.06 0.16 -0.04 1.64 1.90 2uxbB1 LEU 180 HB3 0.10 -0.06 0.17 -0.04 1.64 1.81 2uxbB1 LEU 180 HG 0.09 0.01 -0.18 -0.04 1.64 1.51 2uxbB1 LEU 180 HD13 0.12 -0.05 -0.21 -0.04 0.93 0.76 2uxbB1 LEU 180 HD23 0.09 0.02 -0.01 -0.04 0.89 0.95 2uxbB1 PHE 181 H 0.03 0.90 0.00 -0.55 8.34 8.73 2uxbB1 PHE 181 HA -0.00 -0.05 0.25 -0.75 4.62 4.06 2uxbB1 PHE 181 HB2 0.01 0.13 -0.25 -0.04 3.15 3.01 2uxbB1 PHE 181 HB3 0.01 -0.06 0.18 -0.04 3.06 3.16 2uxbB1 PHE 181 HD2 0.00 0.01 -0.09 -0.04 7.28 7.16 2uxbB1 PHE 181 HE2 -0.00 -0.02 -0.01 -0.04 7.38 7.30 2uxbB1 PHE 181 HZ -0.00 -0.06 -0.01 -0.04 7.32 7.20 2uxbB1 ILE 182 H 0.08 0.21 -0.84 -0.55 8.25 7.15 2uxbB1 ILE 182 HA 0.10 0.18 0.54 -0.75 4.18 4.25 2uxbB1 ILE 182 HB 0.06 -0.15 0.01 -0.04 1.89 1.76 2uxbB1 ILE 182 HG12 0.07 0.14 -0.07 -0.04 1.49 1.58 2uxbB1 ILE 182 HG13 0.09 0.23 -0.08 -0.04 1.21 1.40 2uxbB1 ILE 182 HG23 0.08 0.04 -0.33 -0.04 0.93 0.68 2uxbB1 ILE 182 HD13 0.06 -0.06 -0.05 -0.04 0.88 0.79 2uxbB1 PRO 183 HA -0.03 -0.03 0.28 -0.51 4.44 4.15 2uxbB1 PRO 183 HB2 0.19 0.02 -0.00 -0.04 2.28 2.46 2uxbB1 PRO 183 HB3 0.01 -0.05 0.08 -0.04 2.02 2.02 2uxbB1 PRO 183 HG2 0.32 0.10 0.08 -0.04 2.03 2.50 2uxbB1 PRO 183 HG3 0.14 0.01 0.06 -0.04 2.03 2.20 2uxbB1 PRO 183 HD2 0.16 0.14 -0.04 -0.04 3.68 3.90 2uxbB1 PRO 183 HD3 0.14 0.38 0.30 -0.04 3.65 4.43 2uxbB1 VAL 184 H -0.10 0.10 0.21 -0.55 8.24 7.89 2uxbB1 VAL 184 HA -0.02 0.21 1.03 -0.75 4.13 4.59 2uxbB1 VAL 184 HB -0.12 -0.16 0.18 -0.04 2.12 1.97 2uxbB1 VAL 184 HG13 -0.11 0.00 -0.17 -0.04 0.97 0.64 2uxbB1 VAL 184 HG23 -0.07 0.06 -0.08 -0.04 0.95 0.81 2uxbB1 ILE 185 H -0.07 0.80 0.35 -0.55 8.25 8.79 2uxbB1 ILE 185 HA -0.06 0.41 1.07 -0.75 4.18 4.85 2uxbB1 ILE 185 HB -0.17 -0.11 -0.02 -0.04 1.89 1.54 2uxbB1 ILE 185 HG12 0.30 0.08 -0.17 -0.04 1.49 1.66 2uxbB1 ILE 185 HG13 0.15 0.02 -0.25 -0.04 1.21 1.09 2uxbB1 ILE 185 HG23 0.07 0.00 -0.03 -0.04 0.93 0.92 2uxbB1 ILE 185 HD13 0.13 -0.00 -0.30 -0.04 0.88 0.67 2uxbB1 ALA 186 H -0.26 0.59 0.38 -0.55 8.40 8.57 2uxbB1 ALA 186 HA -0.59 0.23 0.62 -0.75 4.34 3.85 2uxbB1 ALA 186 HB3 -0.17 -0.00 -0.14 -0.04 1.41 1.06 2uxbB1 LEU 187 H -0.21 0.62 0.26 -0.55 8.37 8.50 2uxbB1 LEU 187 HA -0.06 0.24 1.04 -0.75 4.35 4.82 2uxbB1 LEU 187 HB2 0.04 -0.04 0.07 -0.04 1.64 1.66 2uxbB1 LEU 187 HB3 0.03 0.01 0.36 -0.04 1.64 2.00 2uxbB1 LEU 187 HG 0.14 -0.10 0.00 -0.04 1.64 1.64 2uxbB1 LEU 187 HD13 0.05 0.03 0.12 -0.04 0.93 1.09 2uxbB1 LEU 187 HD23 0.09 0.04 -0.15 -0.04 0.89 0.83 2uxbB1 ALA 188 H 0.01 0.14 -0.04 -0.55 8.40 7.96 2uxbB1 ALA 188 HA -0.01 0.11 0.95 -0.75 4.34 4.64 2uxbB1 ALA 188 HB3 0.07 -0.03 -0.06 -0.04 1.41 1.35 2uxbB1 ASP 189 H -0.11 -0.05 0.15 -0.55 8.40 7.84 2uxbB1 ASP 189 HA -0.11 0.30 0.75 -0.75 4.63 4.82 2uxbB1 ASP 189 HB2 -0.11 -0.05 0.10 -0.04 2.71 2.60 2uxbB1 ASP 189 HB3 -0.06 0.13 -0.09 -0.04 2.70 2.64 2uxbB1 THR 190 H -0.40 0.20 0.07 -0.55 8.28 7.60 2uxbB1 THR 190 HA -1.45 0.13 0.21 -0.75 4.39 2.53 2uxbB1 THR 190 HB -0.15 0.01 -0.03 -0.04 4.32 4.10 2uxbB1 THR 190 HG23 0.02 0.02 0.02 -0.04 1.22 1.24 2uxbB1 ASP 191 H -0.24 -0.09 -0.56 -0.55 8.40 6.96 2uxbB1 ASP 191 HA -0.04 -0.06 0.33 -0.75 4.63 4.10 2uxbB1 ASP 191 HB2 -0.06 -0.05 0.06 -0.04 2.71 2.62 2uxbB1 ASP 191 HB3 -0.11 -0.13 0.09 -0.04 2.70 2.51 2uxbB1 SER 192 H -0.11 -0.12 -0.01 -0.55 8.46 7.67 2uxbB1 SER 192 HA -0.04 0.08 0.27 -0.75 4.49 4.04 2uxbB1 SER 192 HB2 -0.01 0.03 0.02 -0.04 3.95 3.95 2uxbB1 SER 192 HB3 -0.04 -0.25 0.11 -0.04 3.93 3.72 2uxbB1 ASP 193 H -0.00 0.09 0.06 -0.55 8.40 7.99 2uxbB1 ASP 193 HA 0.07 0.25 0.80 -0.75 4.63 5.00 2uxbB1 ASP 193 HB2 -0.04 0.06 0.02 -0.04 2.71 2.71 2uxbB1 ASP 193 HB3 -0.03 -0.02 0.10 -0.04 2.70 2.71 2uxbB1 PRO 194 HA 0.09 0.06 0.29 -0.51 4.44 4.38 2uxbB1 PRO 194 HB2 0.02 0.11 -0.02 -0.04 2.28 2.35 2uxbB1 PRO 194 HB3 0.11 0.04 -0.00 -0.04 2.02 2.13 2uxbB1 PRO 194 HG2 -0.03 -0.09 -0.00 -0.04 2.03 1.87 2uxbB1 PRO 194 HG3 -0.07 0.13 -0.39 -0.04 2.03 1.67 2uxbB1 PRO 194 HD2 0.11 0.06 0.23 -0.04 3.68 4.03 2uxbB1 PRO 194 HD3 0.49 0.28 0.10 -0.04 3.65 4.48 2uxbB1 ASP 195 H -0.03 0.11 -0.04 -0.55 8.40 7.89 2uxbB1 ASP 195 HA -0.06 0.13 0.26 -0.75 4.63 4.20 2uxbB1 ASP 195 HB2 -0.06 -0.04 -0.06 -0.04 2.71 2.51 2uxbB1 ASP 195 HB3 -0.07 0.06 0.05 -0.04 2.70 2.70 2uxbB1 LEU 196 H -0.04 0.14 -1.02 -0.55 8.37 6.90 2uxbB1 LEU 196 HA -0.09 0.15 0.61 -0.75 4.35 4.26 2uxbB1 LEU 196 HB2 -0.05 0.02 -0.03 -0.04 1.64 1.53 2uxbB1 LEU 196 HB3 -0.07 -0.07 -0.07 -0.04 1.64 1.39 2uxbB1 LEU 196 HG -0.07 -0.02 -0.11 -0.04 1.64 1.40 2uxbB1 LEU 196 HD13 -0.07 -0.03 -0.05 -0.04 0.93 0.74 2uxbB1 LEU 196 HD23 -0.10 0.02 0.04 -0.04 0.89 0.81 2uxbB1 VAL 197 H -0.07 0.90 0.04 -0.55 8.24 8.56 2uxbB1 VAL 197 HA -0.13 0.09 0.79 -0.75 4.13 4.13 2uxbB1 VAL 197 HB -0.09 0.01 -0.15 -0.04 2.12 1.84 2uxbB1 VAL 197 HG13 -0.13 -0.01 -0.39 -0.04 0.97 0.40 2uxbB1 VAL 197 HG23 -0.05 0.00 -0.16 -0.04 0.95 0.70 2uxbB1 ASP 198 H -0.21 0.12 0.11 -0.55 8.40 7.87 2uxbB1 ASP 198 HA -0.37 0.09 0.45 -0.75 4.63 4.05 2uxbB1 ASP 198 HB2 -0.48 0.04 0.30 -0.04 2.71 2.53 2uxbB1 ASP 198 HB3 -0.66 0.04 0.09 -0.04 2.70 2.13 2uxbB1 TYR 199 H -0.26 0.69 0.26 -0.55 8.29 8.43 2uxbB1 TYR 199 HA -0.13 0.14 0.88 -0.75 4.56 4.70 2uxbB1 TYR 199 HB2 -0.19 -0.05 0.22 -0.04 3.06 3.00 2uxbB1 TYR 199 HB3 -0.08 0.00 0.11 -0.04 2.98 2.98 2uxbB1 TYR 199 HD2 -0.43 -0.01 -0.06 -0.04 7.15 6.61 2uxbB1 TYR 199 HE2 -0.58 0.01 -0.03 -0.04 6.85 6.20 2uxbB1 ILE 200 H -0.09 0.23 0.07 -0.55 8.25 7.91 2uxbB1 ILE 200 HA -0.13 0.15 0.96 -0.75 4.18 4.41 2uxbB1 ILE 200 HB -0.11 0.11 -0.14 -0.04 1.89 1.71 2uxbB1 ILE 200 HG12 -0.08 -0.09 -0.12 -0.04 1.49 1.16 2uxbB1 ILE 200 HG13 -0.08 -0.03 -0.13 -0.04 1.21 0.93 2uxbB1 ILE 200 HG23 -0.27 -0.02 -0.28 -0.04 0.93 0.31 2uxbB1 ILE 200 HD13 0.02 0.00 -0.15 -0.04 0.88 0.71 2uxbB1 ILE 201 H -0.12 0.60 0.34 -0.55 8.25 8.52 2uxbB1 ILE 201 HA -0.14 0.21 0.81 -0.75 4.18 4.31 2uxbB1 ILE 201 HB -0.07 -0.06 0.22 -0.04 1.89 1.93 2uxbB1 ILE 201 HG12 -0.16 0.09 -0.19 -0.04 1.49 1.20 2uxbB1 ILE 201 HG13 -0.11 -0.01 -0.43 -0.04 1.21 0.62 2uxbB1 ILE 201 HG23 -0.07 -0.02 -0.16 -0.04 0.93 0.64 2uxbB1 ILE 201 HD13 -0.02 -0.02 -0.16 -0.04 0.88 0.64 2uxbB1 PRO 202 HA 0.15 0.15 0.49 -0.51 4.44 4.72 2uxbB1 PRO 202 HB2 -0.20 -0.00 0.07 -0.04 2.28 2.11 2uxbB1 PRO 202 HB3 -0.96 -0.00 0.02 -0.04 2.02 1.03 2uxbB1 PRO 202 HG2 -0.22 -0.05 0.08 -0.04 2.03 1.80 2uxbB1 PRO 202 HG3 -0.72 0.05 -0.03 -0.04 2.03 1.29 2uxbB1 PRO 202 HD2 -0.23 0.20 0.11 -0.04 3.68 3.72 2uxbB1 PRO 202 HD3 -0.45 0.11 -0.23 -0.04 3.65 3.05 2uxbB1 GLY 203 H 0.14 0.82 0.46 -0.55 8.43 9.31 2uxbB1 GLY 203 HA2 0.20 -0.01 0.42 -0.51 4.01 4.11 2uxbB1 GLY 203 HA3 0.23 0.04 0.23 -0.51 4.01 4.01 2uxbB1 ASN 204 H 0.22 -0.00 0.16 -0.55 8.53 8.36 2uxbB1 ASN 204 HA -0.11 -0.01 0.35 -0.75 4.76 4.25 2uxbB1 ASN 204 HB2 -0.51 0.17 0.16 -0.04 2.88 2.66 2uxbB1 ASN 204 HB3 -0.50 -0.10 0.13 -0.04 2.79 2.27 2uxbB1 ASN 204 HD21 -0.49 -0.07 -0.19 -0.04 7.03 6.24 2uxbB1 ASN 204 HD22 -0.71 0.00 -0.08 -0.04 7.74 6.91 2uxbB1 ASP 205 H -0.16 0.03 0.08 -0.55 8.40 7.80 2uxbB1 ASP 205 HA -0.05 0.26 0.72 -0.75 4.63 4.82 2uxbB1 ASP 205 HB2 -0.01 -0.03 0.15 -0.04 2.71 2.78 2uxbB1 ASP 205 HB3 -0.02 0.40 -0.06 -0.04 2.70 2.99 2uxbB1 ASP 206 H -0.22 0.07 -0.07 -0.55 8.40 7.64 2uxbB1 ASP 206 HA -0.04 0.23 0.67 -0.75 4.63 4.74 2uxbB1 ASP 206 HB2 -0.12 -0.01 0.09 -0.04 2.71 2.64 2uxbB1 ASP 206 HB3 -0.02 -0.10 0.26 -0.04 2.70 2.80 2uxbB1 ALA 207 H -0.01 0.23 0.16 -0.55 8.40 8.24 2uxbB1 ALA 207 HA 0.02 0.17 0.44 -0.75 4.34 4.22 2uxbB1 ALA 207 HB3 0.00 0.04 0.07 -0.04 1.41 1.48 2uxbB1 ILE 208 H -0.03 0.10 -1.13 -0.55 8.25 6.64 2uxbB1 ILE 208 HA 0.00 0.02 0.29 -0.75 4.18 3.74 2uxbB1 ILE 208 HB 0.02 0.22 0.16 -0.04 1.89 2.24 2uxbB1 ILE 208 HG12 0.01 0.13 0.07 -0.04 1.49 1.67 2uxbB1 ILE 208 HG13 0.01 -0.03 0.03 -0.04 1.21 1.18 2uxbB1 ILE 208 HG23 0.02 0.05 0.12 -0.04 0.93 1.08 2uxbB1 ILE 208 HD13 0.01 -0.12 -0.29 -0.04 0.88 0.44 2uxbB1 ARG 209 H -0.00 0.51 -1.01 -0.55 8.46 7.40 2uxbB1 ARG 209 HA 0.04 0.16 0.49 -0.75 4.34 4.28 2uxbB1 ARG 209 HB2 0.03 0.14 0.18 -0.04 1.90 2.20 2uxbB1 ARG 209 HB3 0.01 -0.14 0.12 -0.04 1.80 1.75 2uxbB1 ARG 209 HG2 0.04 0.13 0.08 -0.04 1.67 1.87 2uxbB1 ARG 209 HG3 0.05 -0.07 -0.10 -0.04 1.67 1.50 2uxbB1 ARG 209 HD2 0.11 -0.01 0.05 -0.04 3.22 3.33 2uxbB1 ARG 209 HD3 0.09 -0.02 0.11 -0.04 3.22 3.36 2uxbB1 SER 210 H -0.09 0.05 -0.11 -0.55 8.46 7.77 2uxbB1 SER 210 HA -0.02 0.14 0.41 -0.75 4.49 4.27 2uxbB1 SER 210 HB2 -1.47 0.11 -0.05 -0.04 3.95 2.50 2uxbB1 SER 210 HB3 -0.52 -0.17 0.09 -0.04 3.93 3.28 2uxbB1 ILE 211 H -0.08 0.14 -0.17 -0.55 8.25 7.59 2uxbB1 ILE 211 HA 0.04 0.08 0.24 -0.75 4.18 3.79 2uxbB1 ILE 211 HB 0.02 0.08 -0.04 -0.04 1.89 1.91 2uxbB1 ILE 211 HG12 -0.01 0.00 -0.25 -0.04 1.49 1.19 2uxbB1 ILE 211 HG13 -0.05 0.14 -0.04 -0.04 1.21 1.21 2uxbB1 ILE 211 HG23 0.07 0.01 -0.14 -0.04 0.93 0.83 2uxbB1 ILE 211 HD13 0.00 0.02 -0.24 -0.04 0.88 0.62 2uxbB1 GLN 212 H 0.02 0.32 -0.65 -0.55 8.47 7.62 2uxbB1 GLN 212 HA 0.04 -0.02 0.34 -0.75 4.36 3.96 2uxbB1 GLN 212 HB2 0.03 0.13 0.09 -0.04 2.15 2.35 2uxbB1 GLN 212 HB3 0.04 0.05 0.08 -0.04 2.02 2.15 2uxbB1 GLN 212 HG2 0.02 -0.08 -0.06 -0.04 2.40 2.23 2uxbB1 GLN 212 HG3 0.04 0.11 -0.14 -0.04 2.39 2.36 2uxbB1 GLN 212 HE21 -0.07 -0.06 -0.19 -0.04 6.97 6.62 2uxbB1 GLN 212 HE22 0.02 0.08 -0.15 -0.04 7.69 7.60 2uxbB1 LEU 213 H 0.05 0.71 -0.06 -0.55 8.37 8.52 2uxbB1 LEU 213 HA 0.01 -0.05 0.31 -0.75 4.35 3.87 2uxbB1 LEU 213 HB2 0.08 0.06 0.14 -0.04 1.64 1.88 2uxbB1 LEU 213 HB3 0.20 -0.10 0.22 -0.04 1.64 1.92 2uxbB1 LEU 213 HG 0.05 -0.00 -0.09 -0.04 1.64 1.55 2uxbB1 LEU 213 HD13 0.07 -0.02 -0.03 -0.04 0.93 0.90 2uxbB1 LEU 213 HD23 0.11 0.02 -0.19 -0.04 0.89 0.79 2uxbB1 ILE 214 H 0.18 0.34 -0.17 -0.55 8.25 8.06 2uxbB1 ILE 214 HA 0.10 0.01 0.26 -0.75 4.18 3.79 2uxbB1 ILE 214 HB 0.18 0.03 0.10 -0.04 1.89 2.15 2uxbB1 ILE 214 HG12 0.01 0.01 -0.04 -0.04 1.49 1.42 2uxbB1 ILE 214 HG13 0.40 -0.01 0.01 -0.04 1.21 1.57 2uxbB1 ILE 214 HG23 0.08 0.01 -0.13 -0.04 0.93 0.86 2uxbB1 ILE 214 HD13 0.15 -0.01 -0.09 -0.04 0.88 0.89 2uxbB1 LEU 215 H 0.15 0.19 -0.01 -0.55 8.37 8.15 2uxbB1 LEU 215 HA -0.00 -0.04 0.29 -0.75 4.35 3.84 2uxbB1 LEU 215 HB2 0.09 0.44 0.18 -0.04 1.64 2.31 2uxbB1 LEU 215 HB3 0.02 -0.02 0.01 -0.04 1.64 1.61 2uxbB1 LEU 215 HG 0.29 -0.05 0.01 -0.04 1.64 1.85 2uxbB1 LEU 215 HD13 0.17 -0.01 -0.14 -0.04 0.93 0.91 2uxbB1 LEU 215 HD23 0.17 -0.01 -0.10 -0.04 0.89 0.91 2uxbB1 SER 216 H 0.03 0.41 -0.13 -0.55 8.46 8.22 2uxbB1 SER 216 HA -0.03 -0.07 0.37 -0.75 4.49 4.01 2uxbB1 SER 216 HB2 -0.02 -0.12 0.03 -0.04 3.95 3.79 2uxbB1 SER 216 HB3 -0.01 -0.05 0.08 -0.04 3.93 3.90 2uxbB1 ARG 217 H 0.07 0.62 0.14 -0.55 8.46 8.73 2uxbB1 ARG 217 HA 0.02 -0.07 0.39 -0.75 4.34 3.93 2uxbB1 ARG 217 HB2 0.30 0.11 0.11 -0.04 1.90 2.38 2uxbB1 ARG 217 HB3 0.19 -0.07 -0.03 -0.04 1.80 1.85 2uxbB1 ARG 217 HG2 0.07 0.33 0.14 -0.04 1.67 2.16 2uxbB1 ARG 217 HG3 0.11 -0.06 -0.02 -0.04 1.67 1.65 2uxbB1 ARG 217 HD2 0.01 -0.02 0.05 -0.04 3.22 3.21 2uxbB1 ARG 217 HD3 -0.00 -0.05 0.04 -0.04 3.22 3.17 2uxbB1 ALA 218 H 0.22 0.44 -0.41 -0.55 8.40 8.11 2uxbB1 ALA 218 HA 0.40 -0.03 0.34 -0.75 4.34 4.30 2uxbB1 ALA 218 HB3 0.12 0.03 -0.00 -0.04 1.41 1.52 2uxbB1 VAL 219 H 0.02 0.51 -0.00 -0.55 8.24 8.22 2uxbB1 VAL 219 HA 0.03 0.02 0.37 -0.75 4.13 3.80 2uxbB1 VAL 219 HB -0.05 0.04 0.08 -0.04 2.12 2.14 2uxbB1 VAL 219 HG13 -0.08 0.02 0.02 -0.04 0.97 0.89 2uxbB1 VAL 219 HG23 -0.16 0.01 -0.06 -0.04 0.95 0.70 2uxbB1 ASP 220 H -0.01 0.61 -0.21 -0.55 8.40 8.24 2uxbB1 ASP 220 HA -0.03 -0.00 0.32 -0.75 4.63 4.16 2uxbB1 ASP 220 HB2 -0.06 0.44 0.31 -0.04 2.71 3.36 2uxbB1 ASP 220 HB3 -0.06 -0.08 0.04 -0.04 2.70 2.56 2uxbB1 LEU 221 H -0.10 0.55 -0.06 -0.55 8.37 8.21 2uxbB1 LEU 221 HA -0.09 -0.05 0.37 -0.75 4.35 3.82 2uxbB1 LEU 221 HB2 -0.19 0.14 0.05 -0.04 1.64 1.61 2uxbB1 LEU 221 HB3 -0.16 -0.06 0.02 -0.04 1.64 1.40 2uxbB1 LEU 221 HG -0.40 0.14 0.04 -0.04 1.64 1.38 2uxbB1 LEU 221 HD13 -0.68 -0.00 -0.04 -0.04 0.93 0.17 2uxbB1 LEU 221 HD23 -0.18 -0.03 -0.05 -0.04 0.89 0.60 2uxbB1 ILE 222 H -0.01 0.55 -0.24 -0.55 8.25 8.00 2uxbB1 ILE 222 HA 0.01 -0.02 0.32 -0.75 4.18 3.73 2uxbB1 ILE 222 HB 0.05 -0.01 0.13 -0.04 1.89 2.02 2uxbB1 ILE 222 HG12 0.10 -0.04 -0.10 -0.04 1.49 1.41 2uxbB1 ILE 222 HG13 0.07 0.05 -0.06 -0.04 1.21 1.23 2uxbB1 ILE 222 HG23 0.09 0.00 -0.11 -0.04 0.93 0.87 2uxbB1 ILE 222 HD13 0.22 -0.06 -0.59 -0.04 0.88 0.40 2uxbB1 ILE 223 H -0.02 0.34 -0.62 -0.55 8.25 7.40 2uxbB1 ILE 223 HA -0.01 0.19 0.84 -0.75 4.18 4.45 2uxbB1 ILE 223 HB -0.01 -0.02 -0.13 -0.04 1.89 1.69 2uxbB1 ILE 223 HG12 -0.01 0.02 -0.14 -0.04 1.49 1.31 2uxbB1 ILE 223 HG13 -0.02 -0.08 -0.45 -0.04 1.21 0.63 2uxbB1 ILE 223 HG23 -0.02 0.09 0.04 -0.04 0.93 1.00 2uxbB1 ILE 223 HD13 -0.01 -0.00 -0.05 -0.04 0.88 0.78 2uxbB1 GLN 224 H -0.04 1.10 0.32 -0.55 8.47 9.32 2uxbB1 GLN 224 HA -0.03 -0.10 0.20 -0.75 4.36 3.68 2uxbB1 GLN 224 HB2 -0.05 0.06 0.03 -0.04 2.15 2.15 2uxbB1 GLN 224 HB3 -0.06 -0.04 -0.03 -0.04 2.02 1.84 2uxbB1 GLN 224 HG2 -0.04 -0.08 0.15 -0.04 2.40 2.39 2uxbB1 GLN 224 HG3 -0.05 -0.03 0.01 -0.04 2.39 2.29 2uxbB1 GLN 224 HE21 -0.06 -0.01 -0.03 -0.04 6.97 6.82 2uxbB1 GLN 224 HE22 -0.06 -0.02 -0.02 -0.04 7.69 7.56 2uxbB1 ALA 225 H -0.04 0.20 -0.82 -0.55 8.40 7.20 2uxbB1 ALA 225 HA -0.04 0.13 0.92 -0.75 4.34 4.60 2uxbB1 ALA 225 HB3 -0.05 -0.00 0.01 -0.04 1.41 1.33 2uxbB1 ARG 226 H -0.02 0.11 -0.23 -0.55 8.46 7.76 2uxbB1 ARG 226 HA -0.02 0.02 0.32 -0.75 4.34 3.91 2uxbB1 ARG 226 HB2 -0.01 0.15 0.08 -0.04 1.90 2.08 2uxbB1 ARG 226 HB3 -0.01 0.02 0.00 -0.04 1.80 1.78 2uxbB1 ARG 226 HG2 -0.01 -0.04 0.12 -0.04 1.67 1.70 2uxbB1 ARG 226 HG3 -0.01 0.18 0.03 -0.04 1.67 1.83 2uxbB1 ARG 226 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.12 2uxbB1 ARG 226 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 2uxbB1 GLY 227 H -0.02 0.36 -0.46 -0.55 8.43 7.77 2uxbB1 GLY 227 HA2 -0.02 -0.11 0.20 -0.51 4.01 3.57 2uxbB1 GLY 227 HA3 -0.01 0.19 0.83 -0.51 4.01 4.50 2uxbB1 GLY 228 H -0.02 -0.02 0.05 -0.55 8.43 7.90 2uxbB1 GLY 228 HA2 -0.01 -0.04 0.27 -0.51 4.01 3.72 2uxbB1 GLY 228 HA3 -0.01 0.26 0.91 -0.51 4.01 4.66 2uxbB1 VAL 229 H -0.02 -0.02 0.12 -0.55 8.24 7.78 2uxbB1 VAL 229 HA -0.02 0.02 0.31 -0.75 4.13 3.68 2uxbB1 VAL 229 HB -0.01 -0.03 0.03 -0.04 2.12 2.06 2uxbB1 VAL 229 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.88 2uxbB1 VAL 229 HG23 -0.02 -0.00 0.12 -0.04 0.95 1.00 2uxbB1 VAL 230 H -0.02 0.16 0.20 -0.55 8.24 8.03 2uxbB1 VAL 230 HA -0.01 0.14 0.87 -0.75 4.13 4.37 2uxbB1 VAL 230 HB -0.02 -0.05 -0.01 -0.04 2.12 2.00 2uxbB1 VAL 230 HG13 -0.01 0.09 0.02 -0.04 0.97 1.03 2uxbB1 VAL 230 HG23 -0.01 0.05 -0.19 -0.04 0.95 0.76 2uxbB1 GLU 231 H -0.01 0.12 0.13 -0.55 8.60 8.29 2uxbB1 GLU 231 HA -0.01 0.09 0.58 -0.75 4.29 4.20 2uxbB1 GLU 231 HB2 0.00 0.07 0.03 -0.04 2.09 2.15 2uxbB1 GLU 231 HB3 0.00 -0.03 0.14 -0.04 1.99 2.06 2uxbB1 GLU 231 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.30 2uxbB1 GLU 231 HG3 -0.00 -0.03 -0.02 -0.04 2.34 2.24 2uxbB1 PRO 232 HA -0.01 -0.01 0.37 -0.51 4.44 4.29 2uxbB1 PRO 232 HB2 0.04 0.01 0.00 -0.04 2.28 2.29 2uxbB1 PRO 232 HB3 0.06 -0.01 0.09 -0.04 2.02 2.12 2uxbB1 PRO 232 HG2 0.04 0.02 0.08 -0.04 2.03 2.13 2uxbB1 PRO 232 HG3 0.01 0.04 0.11 -0.04 2.03 2.15 2uxbB1 PRO 232 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 2uxbB1 PRO 232 HD3 0.00 0.13 0.20 -0.04 3.65 3.94 2uxbB1 SER 233 H -0.00 0.04 0.16 -0.55 8.46 8.11 2uxbB1 SER 233 HA -0.01 0.32 0.69 -0.75 4.49 4.74 2uxbB1 SER 233 HB2 -0.02 0.10 0.03 -0.04 3.95 4.02 2uxbB1 SER 233 HB3 -0.01 -0.11 0.10 -0.04 3.93 3.87 2uxbB1 PRO 234 HA 0.02 0.03 0.41 -0.51 4.44 4.39 2uxbB1 PRO 234 HB2 -0.00 0.02 0.19 -0.04 2.28 2.45 2uxbB1 PRO 234 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 2uxbB1 PRO 234 HG2 -0.02 0.00 0.01 -0.04 2.03 1.98 2uxbB1 PRO 234 HG3 -0.01 0.10 0.06 -0.04 2.03 2.13 2uxbB1 PRO 234 HD2 -0.02 0.09 0.15 -0.04 3.68 3.87 2uxbB1 PRO 234 HD3 -0.00 0.25 0.19 -0.04 3.65 4.05 2uxbB1 SER 235 H 0.06 0.42 0.24 -0.55 8.46 8.64 2uxbB1 SER 235 HA 0.03 0.10 0.50 -0.75 4.49 4.36 2uxbB1 SER 235 HB2 0.01 0.00 -0.22 -0.04 3.95 3.70 2uxbB1 SER 235 HB3 0.02 -0.01 0.03 -0.04 3.93 3.92 2uxbB1 TYR 236 H 0.16 0.27 0.27 -0.55 8.29 8.43 2uxbB1 TYR 236 HA 0.00 0.10 0.39 -0.75 4.56 4.30 2uxbB1 TYR 236 HB2 0.00 0.04 0.19 -0.04 3.06 3.26 2uxbB1 TYR 236 HB3 -0.00 -0.01 0.09 -0.04 2.98 3.02 2uxbB1 TYR 236 HD2 0.00 0.01 0.12 -0.04 7.15 7.25 2uxbB1 TYR 236 HE2 0.01 0.00 0.03 -0.04 6.85 6.84 2uxbB1 ALA 237 H 0.07 0.03 -0.34 -0.55 8.40 7.61 2uxbB1 ALA 237 HA -0.08 0.12 0.54 -0.75 4.34 4.17 2uxbB1 ALA 237 HB3 -0.03 0.02 -0.01 -0.04 1.41 1.35 2uxbB1 LEU 238 H 0.04 0.12 -0.43 -0.55 8.37 7.55 2uxbB1 LEU 238 HA 0.01 0.08 0.29 -0.75 4.35 3.98 2uxbB1 LEU 238 HB2 0.03 0.18 0.17 -0.04 1.64 1.98 2uxbB1 LEU 238 HB3 0.01 -0.05 0.16 -0.04 1.64 1.73 2uxbB1 LEU 238 HG 0.01 -0.06 0.01 -0.04 1.64 1.56 2uxbB1 LEU 238 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.87 2uxbB1 LEU 238 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.83 2uxbB1 VAL 239 H 0.03 0.03 -1.43 -0.55 8.24 6.32 2uxbB1 VAL 239 HA 0.04 0.03 0.52 -0.75 4.13 3.97 2uxbB1 VAL 239 HB 0.02 -0.04 0.13 -0.04 2.12 2.19 2uxbB1 VAL 239 HG13 0.04 -0.03 -0.10 -0.04 0.97 0.85 2uxbB1 VAL 239 HG23 0.14 0.02 0.00 -0.04 0.95 1.08 2uxbB1 GLN 240 H -0.00 0.09 0.02 -0.55 8.47 8.03 2uxbB1 GLN 240 HA 0.00 -0.08 0.27 -0.75 4.36 3.80 2uxbB1 GLN 240 HB2 -0.01 0.06 0.11 -0.04 2.15 2.27 2uxbB1 GLN 240 HB3 -0.01 -0.07 0.07 -0.04 2.02 1.98 2uxbB1 GLN 240 HG2 -0.02 -0.04 0.04 -0.04 2.40 2.33 2uxbB1 GLN 240 HG3 -0.01 -0.05 0.02 -0.04 2.39 2.31 2uxbB1 GLN 240 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 2uxbB1 GLN 240 HE22 -0.00 -0.01 -0.05 -0.04 7.69 7.59