============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. HIS 10 0.900 118.103 -15.291 24.107 -99.200 -91.000 HIS 26 0.900 129.108 -21.222 18.419 -99.200 -91.000 TYR 36 0.840 116.583 -7.504 13.912 -99.200 -91.000 HIS 43 0.900 105.799 -13.049 13.104 -99.200 -91.000 HIS 45 0.900 113.821 -14.600 6.720 -99.200 -91.000 TYR 52 0.840 116.669 -26.068 7.970 -99.200 -91.000 TYR 53 0.840 117.891 -21.803 11.643 -99.200 -91.000 PHE 68 1.000 133.440 -19.179 14.147 -99.200 -91.000 HIS 81 0.900 139.026 -18.162 5.506 -99.200 -91.000 HIS 95 0.900 138.140 -7.651 11.358 -99.200 -91.000 HIS 114 0.900 118.451 -18.590 6.537 -99.200 -91.000 TYR 120 0.840 121.339 -9.173 15.151 -99.200 -91.000 PHE 121 1.000 123.678 -11.099 10.660 -99.200 -91.000 PHE 130 1.000 131.288 3.242 12.378 -99.200 -91.000 PHE 143 1.000 112.838 -10.120 -18.409 -99.200 -91.000 TYR 149 0.840 123.029 -19.380 -12.825 -99.200 -91.000 TYR 150 0.840 122.436 -15.513 -10.479 -99.200 -91.000 PHE 157 1.000 121.660 2.061 3.590 -99.200 -91.000 PHE 169 1.000 115.258 -1.455 1.063 -99.200 -91.000 TRP 177 1.040 109.500 -22.662 -2.000 -99.200 -91.000 TRP6 177 1.020 109.150 -23.337 -4.248 -99.200 -91.000 TRP 193 1.040 102.862 -13.513 -5.439 -99.200 -91.000 TRP6 193 1.020 101.959 -14.589 -3.527 -99.200 -91.000 PHE 206 1.000 98.749 -27.821 -4.411 -99.200 -91.000 HIS 209 0.900 110.976 -25.842 -12.011 -99.200 -91.000 TYR 220 0.840 118.980 -12.231 -15.036 -99.200 -91.000 PHE 235 1.000 129.765 -19.594 -10.020 -99.200 -91.000 TYR 242 0.840 113.672 -28.381 2.374 -99.200 -91.000 HIS 246 0.900 123.091 -36.713 8.605 -99.200 -91.000 HIS 255 0.900 128.358 -8.819 7.312 -99.200 -91.000 PHE 262 1.000 137.723 7.428 8.977 -99.200 -91.000 PHE 263 1.000 133.361 8.438 2.878 -99.200 -91.000 PHE 269 1.000 124.841 9.351 7.448 -99.200 -91.000 HIS 272 0.900 121.665 17.129 6.873 -99.200 -91.000 PHE 288 1.000 99.190 2.854 -0.070 -99.200 -91.000 TYR 292 0.840 103.819 3.290 8.508 -99.200 -91.000 TYR 293 0.840 111.052 5.663 9.140 -99.200 -91.000 TYR 317 0.840 104.200 -21.809 24.708 -99.200 -91.000 TYR 319 0.840 110.250 -27.422 17.922 -99.200 -91.000 TYR 326 0.840 114.762 -34.186 13.841 -99.200 -91.000 TYR 330 0.840 112.201 -28.710 7.886 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrhB1 SER 2 HA -0.02 -0.23 0.28 -0.75 4.49 3.78 1xrhB1 SER 2 HB2 -0.02 -0.04 0.04 -0.04 3.95 3.89 1xrhB1 SER 2 HB3 -0.02 0.03 0.00 -0.04 3.93 3.91 1xrhB1 SER 3 H -0.03 0.25 0.21 -0.55 8.46 8.34 1xrhB1 SER 3 HA -0.05 0.20 0.83 -0.75 4.49 4.72 1xrhB1 SER 3 HB2 -0.09 0.01 0.03 -0.04 3.95 3.86 1xrhB1 SER 3 HB3 -0.14 0.04 0.03 -0.04 3.93 3.82 1xrhB1 LYS 4 H -0.05 0.26 0.18 -0.55 8.42 8.26 1xrhB1 LYS 4 HA 0.00 0.26 0.82 -0.75 4.32 4.66 1xrhB1 LYS 4 HB2 -0.01 -0.05 0.02 -0.04 1.87 1.80 1xrhB1 LYS 4 HB3 0.00 0.12 -0.15 -0.04 1.79 1.73 1xrhB1 LYS 4 HG2 0.02 -0.04 -0.49 -0.04 1.46 0.92 1xrhB1 LYS 4 HG3 0.00 -0.03 -0.31 -0.04 1.46 1.08 1xrhB1 LYS 4 HD2 0.00 -0.01 -0.12 -0.04 1.69 1.52 1xrhB1 LYS 4 HD3 0.01 0.10 -0.31 -0.04 1.68 1.44 1xrhB1 LYS 4 HE2 0.02 0.00 -0.13 -0.04 2.99 2.83 1xrhB1 LYS 4 HE3 0.01 -0.02 -0.14 -0.04 2.99 2.79 1xrhB1 ILE 5 H 0.03 0.74 0.30 -0.55 8.25 8.77 1xrhB1 ILE 5 HA 0.02 0.23 0.96 -0.75 4.18 4.63 1xrhB1 ILE 5 HB 0.08 -0.03 -0.01 -0.04 1.89 1.89 1xrhB1 ILE 5 HG12 0.08 -0.00 -0.12 -0.04 1.49 1.40 1xrhB1 ILE 5 HG13 0.08 -0.00 -0.07 -0.04 1.21 1.18 1xrhB1 ILE 5 HG23 0.04 0.00 -0.10 -0.04 0.93 0.83 1xrhB1 ILE 5 HD13 0.17 -0.01 -0.13 -0.04 0.88 0.86 1xrhB1 SER 6 H 0.04 0.14 0.16 -0.55 8.46 8.25 1xrhB1 SER 6 HA 0.04 0.19 0.42 -0.75 4.49 4.38 1xrhB1 SER 6 HB2 0.03 0.11 0.13 -0.04 3.95 4.18 1xrhB1 SER 6 HB3 0.03 0.12 0.15 -0.04 3.93 4.19 1xrhB1 ARG 7 H 0.04 0.29 0.17 -0.55 8.46 8.42 1xrhB1 ARG 7 HA 0.08 0.10 0.39 -0.75 4.34 4.15 1xrhB1 ARG 7 HB2 0.04 -0.01 0.10 -0.04 1.90 1.99 1xrhB1 ARG 7 HB3 0.07 0.05 -0.00 -0.04 1.80 1.87 1xrhB1 ARG 7 HG2 0.05 0.01 -0.01 -0.04 1.67 1.68 1xrhB1 ARG 7 HG3 0.04 0.06 0.05 -0.04 1.67 1.78 1xrhB1 ARG 7 HD2 0.06 -0.01 -0.05 -0.04 3.22 3.18 1xrhB1 ARG 7 HD3 0.03 0.07 -0.11 -0.04 3.22 3.17 1xrhB1 GLU 8 H 0.05 0.10 -0.17 -0.55 8.60 8.04 1xrhB1 GLU 8 HA 0.06 0.13 0.39 -0.75 4.29 4.12 1xrhB1 GLU 8 HB2 0.03 -0.05 0.06 -0.04 2.09 2.10 1xrhB1 GLU 8 HB3 0.03 0.05 -0.03 -0.04 1.99 1.99 1xrhB1 GLU 8 HG2 0.00 0.06 0.01 -0.04 2.34 2.37 1xrhB1 GLU 8 HG3 -0.01 0.05 -0.00 -0.04 2.34 2.33 1xrhB1 THR 9 H 0.06 0.06 -0.19 -0.55 8.28 7.66 1xrhB1 THR 9 HA 0.07 0.08 0.42 -0.75 4.39 4.20 1xrhB1 THR 9 HB 0.08 0.04 0.09 -0.04 4.32 4.49 1xrhB1 THR 9 HG23 0.09 0.02 -0.07 -0.04 1.22 1.22 1xrhB1 LEU 10 H 0.09 0.64 -0.22 -0.55 8.37 8.34 1xrhB1 LEU 10 HA 0.09 0.01 0.28 -0.75 4.35 3.98 1xrhB1 LEU 10 HB2 0.10 0.01 -0.04 -0.04 1.64 1.66 1xrhB1 LEU 10 HB3 0.10 0.09 0.04 -0.04 1.64 1.82 1xrhB1 LEU 10 HG 0.08 0.02 -0.26 -0.04 1.64 1.44 1xrhB1 LEU 10 HD13 0.10 -0.03 -0.02 -0.04 0.93 0.93 1xrhB1 LEU 10 HD23 0.10 -0.01 -0.10 -0.04 0.89 0.84 1xrhB1 HIS 11 H 0.17 0.62 -0.20 -0.55 8.41 8.46 1xrhB1 HIS 11 HA 0.05 -0.01 0.35 -0.75 4.63 4.26 1xrhB1 HIS 11 HB2 0.04 0.06 0.08 -0.04 3.26 3.41 1xrhB1 HIS 11 HB3 0.04 0.05 0.16 -0.04 3.20 3.41 1xrhB1 HIS 11 HD2 0.04 -0.00 -0.12 -0.04 6.97 6.84 1xrhB1 HIS 11 HE1 0.02 -0.04 -0.04 -0.04 7.75 7.65 1xrhB1 GLN 12 H 0.16 0.56 -0.15 -0.55 8.47 8.49 1xrhB1 GLN 12 HA 0.13 -0.02 0.41 -0.75 4.36 4.13 1xrhB1 GLN 12 HB2 0.07 0.10 0.15 -0.04 2.15 2.43 1xrhB1 GLN 12 HB3 0.05 -0.03 -0.00 -0.04 2.02 2.00 1xrhB1 GLN 12 HG2 0.11 0.13 0.05 -0.04 2.40 2.65 1xrhB1 GLN 12 HG3 0.06 -0.03 -0.00 -0.04 2.39 2.38 1xrhB1 GLN 12 HE21 0.09 -0.01 -0.03 -0.04 6.97 6.98 1xrhB1 GLN 12 HE22 0.06 0.01 -0.01 -0.04 7.69 7.71 1xrhB1 LEU 13 H 0.04 0.57 -0.10 -0.55 8.37 8.33 1xrhB1 LEU 13 HA -0.03 0.06 0.43 -0.75 4.35 4.07 1xrhB1 LEU 13 HB2 0.02 0.04 0.13 -0.04 1.64 1.79 1xrhB1 LEU 13 HB3 -0.05 0.01 -0.04 -0.04 1.64 1.52 1xrhB1 LEU 13 HG 0.02 0.05 0.03 -0.04 1.64 1.70 1xrhB1 LEU 13 HD13 0.02 -0.04 -0.13 -0.04 0.93 0.74 1xrhB1 LEU 13 HD23 -0.09 0.01 -0.08 -0.04 0.89 0.69 1xrhB1 ILE 14 H -0.01 0.55 -0.15 -0.55 8.25 8.09 1xrhB1 ILE 14 HA 0.02 0.04 0.40 -0.75 4.18 3.89 1xrhB1 ILE 14 HB -0.07 0.12 0.16 -0.04 1.89 2.05 1xrhB1 ILE 14 HG12 0.07 -0.04 0.01 -0.04 1.49 1.50 1xrhB1 ILE 14 HG13 0.04 0.10 0.04 -0.04 1.21 1.36 1xrhB1 ILE 14 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 1xrhB1 ILE 14 HD13 0.06 -0.03 -0.08 -0.04 0.88 0.79 1xrhB1 GLU 15 H -0.10 0.60 -0.06 -0.55 8.60 8.49 1xrhB1 GLU 15 HA -0.06 0.02 0.24 -0.75 4.29 3.74 1xrhB1 GLU 15 HB2 -0.18 0.01 0.01 -0.04 2.09 1.89 1xrhB1 GLU 15 HB3 -0.00 0.05 0.14 -0.04 1.99 2.14 1xrhB1 GLU 15 HG2 0.02 0.02 -0.33 -0.04 2.34 2.01 1xrhB1 GLU 15 HG3 0.02 -0.10 -0.20 -0.04 2.34 2.02 1xrhB1 ASN 16 H -0.01 0.85 -0.07 -0.55 8.53 8.76 1xrhB1 ASN 16 HA -0.00 -0.06 0.38 -0.75 4.76 4.32 1xrhB1 ASN 16 HB2 -0.02 0.16 0.19 -0.04 2.88 3.16 1xrhB1 ASN 16 HB3 -0.02 -0.02 0.03 -0.04 2.79 2.74 1xrhB1 ASN 16 HD21 0.01 -0.11 -0.03 -0.04 7.03 6.86 1xrhB1 ASN 16 HD22 -0.01 0.04 -0.06 -0.04 7.74 7.66 1xrhB1 LYS 17 H -0.03 0.58 -0.15 -0.55 8.42 8.27 1xrhB1 LYS 17 HA -0.03 0.05 0.36 -0.75 4.32 3.95 1xrhB1 LYS 17 HB2 -0.08 0.13 0.16 -0.04 1.87 2.04 1xrhB1 LYS 17 HB3 0.03 0.01 0.17 -0.04 1.79 1.96 1xrhB1 LYS 17 HG2 0.14 -0.10 -0.08 -0.04 1.46 1.37 1xrhB1 LYS 17 HG3 0.10 -0.06 -0.24 -0.04 1.46 1.22 1xrhB1 LYS 17 HD2 0.02 0.06 0.04 -0.04 1.69 1.76 1xrhB1 LYS 17 HD3 -0.04 -0.08 0.05 -0.04 1.68 1.58 1xrhB1 LYS 17 HE2 -0.21 -0.00 0.05 -0.04 2.99 2.78 1xrhB1 LYS 17 HE3 -0.51 -0.15 -0.00 -0.04 2.99 2.29 1xrhB1 LEU 18 H 0.02 0.60 -0.13 -0.55 8.37 8.31 1xrhB1 LEU 18 HA 0.04 0.04 0.45 -0.75 4.35 4.12 1xrhB1 LEU 18 HB2 0.01 0.21 0.15 -0.04 1.64 1.97 1xrhB1 LEU 18 HB3 0.01 -0.11 -0.02 -0.04 1.64 1.48 1xrhB1 LEU 18 HG 0.02 -0.05 -0.02 -0.04 1.64 1.54 1xrhB1 LEU 18 HD13 0.11 0.00 -0.07 -0.04 0.93 0.94 1xrhB1 LEU 18 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.79 1xrhB1 CYS 19 H 0.01 0.50 -0.22 -0.55 8.50 8.24 1xrhB1 CYS 19 HA 0.01 0.20 0.52 -0.75 4.58 4.55 1xrhB1 CYS 19 HB2 0.00 0.18 0.25 -0.04 2.97 3.37 1xrhB1 CYS 19 HB3 0.00 -0.03 -0.04 -0.04 2.97 2.86 1xrhB1 GLN 20 H 0.00 0.69 0.08 -0.55 8.47 8.69 1xrhB1 GLN 20 HA 0.00 -0.05 0.36 -0.75 4.36 3.91 1xrhB1 GLN 20 HB2 -0.01 -0.01 0.12 -0.04 2.15 2.20 1xrhB1 GLN 20 HB3 -0.00 0.22 0.11 -0.04 2.02 2.31 1xrhB1 GLN 20 HG2 0.00 -0.03 0.01 -0.04 2.40 2.34 1xrhB1 GLN 20 HG3 -0.01 -0.10 0.05 -0.04 2.39 2.29 1xrhB1 GLN 20 HE21 -0.07 0.10 -0.09 -0.04 6.97 6.87 1xrhB1 GLN 20 HE22 -0.05 -0.06 -0.05 -0.04 7.69 7.50 1xrhB1 ALA 21 H 0.03 0.14 -0.67 -0.55 8.40 7.35 1xrhB1 ALA 21 HA 0.04 0.11 0.74 -0.75 4.34 4.48 1xrhB1 ALA 21 HB3 0.05 -0.01 0.12 -0.04 1.41 1.54 1xrhB1 GLY 22 H 0.01 0.68 -0.23 -0.55 8.43 8.36 1xrhB1 GLY 22 HA2 0.01 -0.06 0.27 -0.51 4.01 3.72 1xrhB1 GLY 22 HA3 0.01 0.21 0.96 -0.51 4.01 4.68 1xrhB1 LEU 23 H 0.02 0.32 0.12 -0.55 8.37 8.28 1xrhB1 LEU 23 HA 0.03 0.06 0.57 -0.75 4.35 4.25 1xrhB1 LEU 23 HB2 0.03 0.04 -0.07 -0.04 1.64 1.60 1xrhB1 LEU 23 HB3 0.09 -0.09 0.02 -0.04 1.64 1.62 1xrhB1 LEU 23 HG 0.02 0.08 0.00 -0.04 1.64 1.70 1xrhB1 LEU 23 HD13 0.02 -0.05 -0.17 -0.04 0.93 0.69 1xrhB1 LEU 23 HD23 0.07 -0.00 -0.02 -0.04 0.89 0.90 1xrhB1 LYS 24 H -0.05 0.15 0.27 -0.55 8.42 8.24 1xrhB1 LYS 24 HA -0.05 0.15 0.49 -0.75 4.32 4.15 1xrhB1 LYS 24 HB2 -0.39 -0.10 0.17 -0.04 1.87 1.51 1xrhB1 LYS 24 HB3 -0.15 -0.14 0.10 -0.04 1.79 1.56 1xrhB1 LYS 24 HG2 -0.10 -0.01 0.12 -0.04 1.46 1.44 1xrhB1 LYS 24 HG3 -0.12 0.21 0.20 -0.04 1.46 1.70 1xrhB1 LYS 24 HD2 -0.37 0.14 0.13 -0.04 1.69 1.55 1xrhB1 LYS 24 HD3 -0.36 -0.13 0.06 -0.04 1.68 1.21 1xrhB1 LYS 24 HE2 -0.06 0.00 0.05 -0.04 2.99 2.94 1xrhB1 LYS 24 HE3 -0.07 -0.06 0.06 -0.04 2.99 2.87 1xrhB1 ARG 25 H -0.02 0.19 0.18 -0.55 8.46 8.25 1xrhB1 ARG 25 HA 0.02 0.14 0.28 -0.75 4.34 4.02 1xrhB1 ARG 25 HB2 0.01 0.08 0.13 -0.04 1.90 2.07 1xrhB1 ARG 25 HB3 0.01 -0.02 0.08 -0.04 1.80 1.83 1xrhB1 ARG 25 HG2 0.04 -0.02 -0.18 -0.04 1.67 1.47 1xrhB1 ARG 25 HG3 0.03 0.00 0.03 -0.04 1.67 1.69 1xrhB1 ARG 25 HD2 0.02 -0.00 -0.03 -0.04 3.22 3.17 1xrhB1 ARG 25 HD3 0.03 -0.00 -0.04 -0.04 3.22 3.16 1xrhB1 GLU 26 H -0.02 0.10 -0.17 -0.55 8.60 7.97 1xrhB1 GLU 26 HA 0.05 0.08 0.34 -0.75 4.29 4.01 1xrhB1 GLU 26 HB2 0.02 0.01 0.06 -0.04 2.09 2.14 1xrhB1 GLU 26 HB3 -0.02 -0.01 0.03 -0.04 1.99 1.94 1xrhB1 GLU 26 HG2 0.16 0.03 -0.29 -0.04 2.34 2.19 1xrhB1 GLU 26 HG3 0.06 0.01 -0.00 -0.04 2.34 2.37 1xrhB1 HIS 27 H 0.04 0.13 -0.38 -0.55 8.41 7.66 1xrhB1 HIS 27 HA 0.02 0.10 0.59 -0.75 4.63 4.59 1xrhB1 HIS 27 HB2 0.02 0.10 0.15 -0.04 3.26 3.49 1xrhB1 HIS 27 HB3 0.01 -0.02 -0.00 -0.04 3.20 3.15 1xrhB1 HIS 27 HD2 0.05 -0.04 -0.23 -0.04 6.97 6.70 1xrhB1 HIS 27 HE1 0.19 0.10 -0.00 -0.04 7.75 7.99 1xrhB1 ALA 28 H 0.09 0.58 -0.10 -0.55 8.40 8.41 1xrhB1 ALA 28 HA 0.02 0.00 0.28 -0.75 4.34 3.88 1xrhB1 ALA 28 HB3 0.02 0.06 -0.03 -0.04 1.41 1.42 1xrhB1 ALA 29 H 0.06 0.60 -0.31 -0.55 8.40 8.20 1xrhB1 ALA 29 HA -0.01 -0.01 0.36 -0.75 4.34 3.93 1xrhB1 ALA 29 HB3 0.15 0.02 0.03 -0.04 1.41 1.57 1xrhB1 THR 30 H 0.06 0.40 -0.26 -0.55 8.28 7.93 1xrhB1 THR 30 HA 0.03 0.03 0.45 -0.75 4.39 4.14 1xrhB1 THR 30 HB 0.01 0.09 0.15 -0.04 4.32 4.52 1xrhB1 THR 30 HG23 -0.03 -0.01 -0.20 -0.04 1.22 0.94 1xrhB1 VAL 31 H -0.03 0.57 -0.13 -0.55 8.24 8.10 1xrhB1 VAL 31 HA -0.10 -0.02 0.25 -0.75 4.13 3.51 1xrhB1 VAL 31 HB -0.06 0.16 0.07 -0.04 2.12 2.25 1xrhB1 VAL 31 HG13 -0.13 -0.02 -0.21 -0.04 0.97 0.57 1xrhB1 VAL 31 HG23 -0.11 0.03 -0.03 -0.04 0.95 0.79 1xrhB1 ALA 32 H -0.09 0.59 -0.24 -0.55 8.40 8.11 1xrhB1 ALA 32 HA -0.07 -0.05 0.37 -0.75 4.34 3.84 1xrhB1 ALA 32 HB3 -0.43 0.04 0.08 -0.04 1.41 1.06 1xrhB1 GLU 33 H 0.01 0.61 -0.15 -0.55 8.60 8.53 1xrhB1 GLU 33 HA 0.22 -0.05 0.42 -0.75 4.29 4.13 1xrhB1 GLU 33 HB2 0.20 -0.07 0.08 -0.04 2.09 2.26 1xrhB1 GLU 33 HB3 0.11 0.21 0.20 -0.04 1.99 2.47 1xrhB1 GLU 33 HG2 -0.18 0.07 -0.22 -0.04 2.34 1.97 1xrhB1 GLU 33 HG3 0.15 -0.08 -0.18 -0.04 2.34 2.19 1xrhB1 VAL 34 H -0.17 0.56 -0.18 -0.55 8.24 7.89 1xrhB1 VAL 34 HA -0.46 0.01 0.41 -0.75 4.13 3.34 1xrhB1 VAL 34 HB -0.21 0.10 0.08 -0.04 2.12 2.04 1xrhB1 VAL 34 HG13 -0.36 0.00 0.01 -0.04 0.97 0.58 1xrhB1 VAL 34 HG23 -0.94 0.05 -0.02 -0.04 0.95 -0.00 1xrhB1 LEU 35 H -0.00 0.46 -0.24 -0.55 8.37 8.05 1xrhB1 LEU 35 HA 0.12 0.15 0.62 -0.75 4.35 4.48 1xrhB1 LEU 35 HB2 0.07 0.05 0.05 -0.04 1.64 1.77 1xrhB1 LEU 35 HB3 0.12 -0.20 -0.18 -0.04 1.64 1.34 1xrhB1 LEU 35 HG 0.07 0.31 -0.04 -0.04 1.64 1.94 1xrhB1 LEU 35 HD13 0.22 -0.01 -0.16 -0.04 0.93 0.93 1xrhB1 LEU 35 HD23 0.25 0.01 -0.08 -0.04 0.89 1.04 1xrhB1 VAL 36 H 0.08 0.73 -0.03 -0.55 8.24 8.48 1xrhB1 VAL 36 HA 0.10 -0.08 0.33 -0.75 4.13 3.72 1xrhB1 VAL 36 HB 0.15 0.17 0.14 -0.04 2.12 2.53 1xrhB1 VAL 36 HG13 0.11 -0.02 -0.08 -0.04 0.97 0.94 1xrhB1 VAL 36 HG23 0.10 0.01 -0.05 -0.04 0.95 0.98 1xrhB1 TYR 37 H 0.21 0.51 -0.37 -0.55 8.29 8.09 1xrhB1 TYR 37 HA 0.06 0.01 0.33 -0.75 4.56 4.20 1xrhB1 TYR 37 HB2 0.19 0.04 0.07 -0.04 3.06 3.32 1xrhB1 TYR 37 HB3 0.09 0.16 0.16 -0.04 2.98 3.35 1xrhB1 TYR 37 HD2 0.04 0.03 -0.06 -0.04 7.15 7.12 1xrhB1 TYR 37 HE2 -0.05 -0.05 -0.15 -0.04 6.85 6.56 1xrhB1 ALA 38 H 0.20 0.46 -0.19 -0.55 8.40 8.32 1xrhB1 ALA 38 HA -0.10 -0.02 0.31 -0.75 4.34 3.77 1xrhB1 ALA 38 HB3 0.13 0.04 -0.00 -0.04 1.41 1.54 1xrhB1 ASP 39 H 0.05 0.57 -0.11 -0.55 8.40 8.35 1xrhB1 ASP 39 HA -0.12 -0.10 0.20 -0.75 4.63 3.85 1xrhB1 ASP 39 HB2 0.09 0.15 0.09 -0.04 2.71 2.99 1xrhB1 ASP 39 HB3 0.14 0.03 -0.09 -0.04 2.70 2.73 1xrhB1 ALA 40 H -0.04 0.68 -0.20 -0.55 8.40 8.29 1xrhB1 ALA 40 HA -0.01 -0.01 0.48 -0.75 4.34 4.05 1xrhB1 ALA 40 HB3 -0.04 0.02 0.10 -0.04 1.41 1.44 1xrhB1 ARG 41 H -0.22 0.40 -0.34 -0.55 8.46 7.75 1xrhB1 ARG 41 HA -0.15 0.22 0.83 -0.75 4.34 4.49 1xrhB1 ARG 41 HB2 -0.33 0.03 0.10 -0.04 1.90 1.66 1xrhB1 ARG 41 HB3 -0.19 -0.10 0.18 -0.04 1.80 1.65 1xrhB1 ARG 41 HG2 -0.21 0.08 -0.03 -0.04 1.67 1.47 1xrhB1 ARG 41 HG3 -0.46 0.04 -0.08 -0.04 1.67 1.13 1xrhB1 ARG 41 HD2 -0.53 0.01 -0.11 -0.04 3.22 2.55 1xrhB1 ARG 41 HD3 -0.77 -0.04 -0.11 -0.04 3.22 2.26 1xrhB1 GLY 42 H -0.23 0.46 -0.43 -0.55 8.43 7.69 1xrhB1 GLY 42 HA2 -0.40 0.01 0.33 -0.51 4.01 3.44 1xrhB1 GLY 42 HA3 -0.14 0.11 0.54 -0.51 4.01 4.01 1xrhB1 ILE 43 H -0.23 0.57 -0.25 -0.55 8.25 7.79 1xrhB1 ILE 43 HA -0.07 0.14 0.59 -0.75 4.18 4.09 1xrhB1 ILE 43 HB -0.03 -0.05 0.11 -0.04 1.89 1.88 1xrhB1 ILE 43 HG12 -0.07 0.04 -0.10 -0.04 1.49 1.33 1xrhB1 ILE 43 HG13 -0.13 0.11 -0.17 -0.04 1.21 0.97 1xrhB1 ILE 43 HG23 0.04 -0.05 -0.01 -0.04 0.93 0.87 1xrhB1 ILE 43 HD13 -0.07 -0.01 -0.02 -0.04 0.88 0.74 1xrhB1 HIS 44 H -0.25 0.48 -0.24 -0.55 8.41 7.86 1xrhB1 HIS 44 HA 0.06 0.00 0.27 -0.75 4.63 4.20 1xrhB1 HIS 44 HB2 0.03 0.06 0.05 -0.04 3.26 3.37 1xrhB1 HIS 44 HB3 0.04 -0.07 0.06 -0.04 3.20 3.18 1xrhB1 HIS 44 HD2 0.02 0.06 0.05 -0.04 6.97 7.06 1xrhB1 HIS 44 HE1 0.02 0.11 0.11 -0.04 7.75 7.95 1xrhB1 SER 45 H 0.12 0.16 -0.27 -0.55 8.46 7.92 1xrhB1 SER 45 HA 0.03 0.06 0.34 -0.75 4.49 4.16 1xrhB1 SER 45 HB2 -0.03 0.02 0.01 -0.04 3.95 3.91 1xrhB1 SER 45 HB3 0.06 0.00 0.05 -0.04 3.93 4.00 1xrhB1 HIS 46 H 0.21 0.41 -0.45 -0.55 8.41 8.03 1xrhB1 HIS 46 HA 0.13 0.20 0.83 -0.75 4.63 5.04 1xrhB1 HIS 46 HB2 0.07 0.07 0.03 -0.04 3.26 3.40 1xrhB1 HIS 46 HB3 0.13 -0.09 0.13 -0.04 3.20 3.32 1xrhB1 HIS 46 HD2 0.22 -0.05 -0.28 -0.04 6.97 6.81 1xrhB1 HIS 46 HE1 0.05 -0.00 -0.10 -0.04 7.75 7.65 1xrhB1 GLY 47 H 0.12 0.41 -0.25 -0.55 8.43 8.16 1xrhB1 GLY 47 HA2 0.14 0.28 0.70 -0.51 4.01 4.62 1xrhB1 GLY 47 HA3 0.14 -0.07 0.39 -0.51 4.01 3.96 1xrhB1 ALA 48 H 0.13 0.17 0.11 -0.55 8.40 8.27 1xrhB1 ALA 48 HA 0.12 0.14 0.42 -0.75 4.34 4.26 1xrhB1 ALA 48 HB3 0.11 0.03 0.04 -0.04 1.41 1.55 1xrhB1 VAL 49 H 0.08 0.13 -0.29 -0.55 8.24 7.61 1xrhB1 VAL 49 HA 0.03 0.03 0.35 -0.75 4.13 3.79 1xrhB1 VAL 49 HB 0.05 -0.05 0.06 -0.04 2.12 2.13 1xrhB1 VAL 49 HG13 0.00 0.00 -0.20 -0.04 0.97 0.74 1xrhB1 VAL 49 HG23 0.01 -0.00 -0.00 -0.04 0.95 0.92 1xrhB1 ARG 50 H 0.00 0.35 -0.50 -0.55 8.46 7.77 1xrhB1 ARG 50 HA -0.18 0.09 0.52 -0.75 4.34 4.01 1xrhB1 ARG 50 HB2 -0.06 0.19 -0.10 -0.04 1.90 1.89 1xrhB1 ARG 50 HB3 -0.72 -0.06 0.01 -0.04 1.80 0.99 1xrhB1 ARG 50 HG2 -0.06 -0.05 -0.17 -0.04 1.67 1.35 1xrhB1 ARG 50 HG3 -0.04 -0.00 -0.03 -0.04 1.67 1.55 1xrhB1 ARG 50 HD2 -0.24 -0.06 -0.03 -0.04 3.22 2.84 1xrhB1 ARG 50 HD3 -0.19 0.13 -0.00 -0.04 3.22 3.12 1xrhB1 VAL 51 H 0.04 0.42 -0.34 -0.55 8.24 7.80 1xrhB1 VAL 51 HA 0.20 0.03 0.33 -0.75 4.13 3.94 1xrhB1 VAL 51 HB 0.21 0.07 0.07 -0.04 2.12 2.43 1xrhB1 VAL 51 HG13 0.24 0.02 -0.14 -0.04 0.97 1.05 1xrhB1 VAL 51 HG23 0.15 -0.02 0.05 -0.04 0.95 1.09 1xrhB1 GLU 52 H -0.12 0.18 -0.24 -0.55 8.60 7.87 1xrhB1 GLU 52 HA -0.03 0.24 0.46 -0.75 4.29 4.22 1xrhB1 GLU 52 HB2 -1.06 0.03 0.06 -0.04 2.09 1.07 1xrhB1 GLU 52 HB3 -0.24 0.02 0.09 -0.04 1.99 1.83 1xrhB1 GLU 52 HG2 0.13 0.04 -0.14 -0.04 2.34 2.32 1xrhB1 GLU 52 HG3 0.01 0.05 -0.00 -0.04 2.34 2.36 1xrhB1 TYR 53 H -0.17 0.14 -0.14 -0.55 8.29 7.57 1xrhB1 TYR 53 HA -0.68 0.04 0.46 -0.75 4.56 3.63 1xrhB1 TYR 53 HB2 -1.58 -0.00 0.07 -0.04 3.06 1.51 1xrhB1 TYR 53 HB3 -0.61 0.07 0.12 -0.04 2.98 2.52 1xrhB1 TYR 53 HD2 -0.81 -0.00 -0.04 -0.04 7.15 6.26 1xrhB1 TYR 53 HE2 -0.02 0.01 -0.07 -0.04 6.85 6.72 1xrhB1 TYR 54 H -0.27 0.55 -0.16 -0.55 8.29 7.86 1xrhB1 TYR 54 HA -0.45 0.00 0.38 -0.75 4.56 3.74 1xrhB1 TYR 54 HB2 -0.02 0.10 0.10 -0.04 3.06 3.20 1xrhB1 TYR 54 HB3 -0.06 -0.05 -0.03 -0.04 2.98 2.80 1xrhB1 TYR 54 HD2 -0.01 -0.02 -0.11 -0.04 7.15 6.97 1xrhB1 TYR 54 HE2 0.19 -0.02 -0.08 -0.04 6.85 6.90 1xrhB1 ALA 55 H 0.03 0.65 -0.15 -0.55 8.40 8.39 1xrhB1 ALA 55 HA 0.04 -0.03 0.35 -0.75 4.34 3.94 1xrhB1 ALA 55 HB3 0.16 0.04 0.10 -0.04 1.41 1.67 1xrhB1 GLU 56 H -0.17 0.51 -0.18 -0.55 8.60 8.22 1xrhB1 GLU 56 HA -0.46 0.01 0.34 -0.75 4.29 3.42 1xrhB1 GLU 56 HB2 -0.62 0.01 0.08 -0.04 2.09 1.51 1xrhB1 GLU 56 HB3 -0.41 0.09 0.16 -0.04 1.99 1.78 1xrhB1 GLU 56 HG2 -0.39 0.03 -0.26 -0.04 2.34 1.68 1xrhB1 GLU 56 HG3 -1.01 0.01 0.00 -0.04 2.34 1.30 1xrhB1 ARG 57 H -0.41 0.51 -0.20 -0.55 8.46 7.80 1xrhB1 ARG 57 HA -0.25 0.07 0.42 -0.75 4.34 3.82 1xrhB1 ARG 57 HB2 -0.48 -0.05 0.05 -0.04 1.90 1.38 1xrhB1 ARG 57 HB3 -0.38 0.06 0.11 -0.04 1.80 1.55 1xrhB1 ARG 57 HG2 -0.12 -0.06 -0.54 -0.04 1.67 0.91 1xrhB1 ARG 57 HG3 -0.13 0.12 -0.08 -0.04 1.67 1.54 1xrhB1 ARG 57 HD2 -0.08 -0.10 -0.10 -0.04 3.22 2.89 1xrhB1 ARG 57 HD3 -0.01 0.13 -0.22 -0.04 3.22 3.08 1xrhB1 ILE 58 H -0.12 0.69 -0.01 -0.55 8.25 8.26 1xrhB1 ILE 58 HA -0.06 -0.02 0.42 -0.75 4.18 3.77 1xrhB1 ILE 58 HB -0.02 0.08 0.12 -0.04 1.89 2.03 1xrhB1 ILE 58 HG12 -0.03 -0.06 -0.05 -0.04 1.49 1.31 1xrhB1 ILE 58 HG13 -0.05 -0.02 0.01 -0.04 1.21 1.11 1xrhB1 ILE 58 HG23 -0.00 0.06 -0.31 -0.04 0.93 0.64 1xrhB1 ILE 58 HD13 -0.01 -0.02 -0.12 -0.04 0.88 0.68 1xrhB1 SER 59 H -0.05 0.58 -0.12 -0.55 8.46 8.32 1xrhB1 SER 59 HA 0.01 0.20 0.47 -0.75 4.49 4.42 1xrhB1 SER 59 HB2 0.08 0.18 0.22 -0.04 3.95 4.39 1xrhB1 SER 59 HB3 0.01 0.08 0.14 -0.04 3.93 4.11 1xrhB1 LYS 60 H -0.16 0.32 -0.37 -0.55 8.42 7.66 1xrhB1 LYS 60 HA -0.13 0.14 0.85 -0.75 4.32 4.42 1xrhB1 LYS 60 HB2 -0.41 0.13 0.04 -0.04 1.87 1.58 1xrhB1 LYS 60 HB3 -1.27 -0.13 0.03 -0.04 1.79 0.38 1xrhB1 LYS 60 HG2 -0.17 -0.05 -0.03 -0.04 1.46 1.17 1xrhB1 LYS 60 HG3 -0.17 0.06 -0.08 -0.04 1.46 1.23 1xrhB1 LYS 60 HD2 -0.29 0.02 -0.11 -0.04 1.69 1.28 1xrhB1 LYS 60 HD3 -0.30 -0.10 -0.08 -0.04 1.68 1.17 1xrhB1 LYS 60 HE2 0.08 -0.01 -0.03 -0.04 2.99 2.99 1xrhB1 LYS 60 HE3 -0.16 0.03 -0.03 -0.04 2.99 2.79 1xrhB1 GLY 61 H -0.07 0.56 -0.33 -0.55 8.43 8.04 1xrhB1 GLY 61 HA2 -0.03 0.01 0.38 -0.51 4.01 3.86 1xrhB1 GLY 61 HA3 -0.01 0.04 0.60 -0.51 4.01 4.14 1xrhB1 GLY 62 H -0.12 0.43 -0.15 -0.55 8.43 8.04 1xrhB1 GLY 62 HA2 -0.02 -0.06 -0.23 -0.51 4.01 3.19 1xrhB1 GLY 62 HA3 -0.06 0.19 0.06 -0.51 4.01 3.68 1xrhB1 THR 63 H -0.05 0.27 -0.44 -0.55 8.28 7.51 1xrhB1 THR 63 HA -0.03 0.15 0.60 -0.75 4.39 4.35 1xrhB1 THR 63 HB -0.05 -0.03 -0.08 -0.04 4.32 4.12 1xrhB1 THR 63 HG23 -0.05 0.01 -0.17 -0.04 1.22 0.97 1xrhB1 ASN 64 H -0.04 0.84 0.22 -0.55 8.53 9.00 1xrhB1 ASN 64 HA -0.03 0.06 0.47 -0.75 4.76 4.51 1xrhB1 ASN 64 HB2 -0.06 0.16 0.08 -0.04 2.88 3.01 1xrhB1 ASN 64 HB3 -0.09 -0.08 -0.09 -0.04 2.79 2.49 1xrhB1 ASN 64 HD21 -0.08 -0.02 -0.07 -0.04 7.03 6.82 1xrhB1 ASN 64 HD22 -0.10 0.44 0.09 -0.04 7.74 8.13 1xrhB1 ARG 65 H -0.01 0.21 0.22 -0.55 8.46 8.32 1xrhB1 ARG 65 HA 0.07 0.06 0.72 -0.75 4.34 4.43 1xrhB1 ARG 65 HB2 0.01 0.01 0.13 -0.04 1.90 2.01 1xrhB1 ARG 65 HB3 0.01 0.06 -0.02 -0.04 1.80 1.81 1xrhB1 ARG 65 HG2 -0.00 0.01 0.12 -0.04 1.67 1.76 1xrhB1 ARG 65 HG3 -0.00 -0.06 -0.09 -0.04 1.67 1.48 1xrhB1 ARG 65 HD2 -0.00 -0.08 0.03 -0.04 3.22 3.12 1xrhB1 ARG 65 HD3 -0.00 0.24 0.04 -0.04 3.22 3.47 1xrhB1 GLU 66 H -0.02 0.07 -0.25 -0.55 8.60 7.86 1xrhB1 GLU 66 HA 0.00 0.16 0.79 -0.75 4.29 4.49 1xrhB1 GLU 66 HB2 -0.02 -0.02 0.16 -0.04 2.09 2.17 1xrhB1 GLU 66 HB3 -0.01 -0.00 0.11 -0.04 1.99 2.04 1xrhB1 GLU 66 HG2 -0.01 -0.11 -0.41 -0.04 2.34 1.77 1xrhB1 GLU 66 HG3 -0.01 -0.01 -0.03 -0.04 2.34 2.25 1xrhB1 PRO 67 HA -0.20 0.08 0.49 -0.51 4.44 4.30 1xrhB1 PRO 67 HB2 -1.13 0.04 -0.18 -0.04 2.28 0.98 1xrhB1 PRO 67 HB3 -0.35 0.14 -0.04 -0.04 2.02 1.74 1xrhB1 PRO 67 HG2 -0.04 -0.04 0.01 -0.04 2.03 1.91 1xrhB1 PRO 67 HG3 -0.02 -0.01 0.00 -0.04 2.03 1.96 1xrhB1 PRO 67 HD2 0.15 0.12 -0.17 -0.04 3.68 3.74 1xrhB1 PRO 67 HD3 0.04 0.29 -0.41 -0.04 3.65 3.53 1xrhB1 GLU 68 H -0.20 0.19 0.04 -0.55 8.60 8.08 1xrhB1 GLU 68 HA -0.03 0.12 0.77 -0.75 4.29 4.39 1xrhB1 GLU 68 HB2 -0.07 -0.02 0.17 -0.04 2.09 2.13 1xrhB1 GLU 68 HB3 -0.04 0.01 0.10 -0.04 1.99 2.02 1xrhB1 GLU 68 HG2 -0.02 -0.04 0.01 -0.04 2.34 2.26 1xrhB1 GLU 68 HG3 -0.01 0.04 -0.01 -0.04 2.34 2.32 1xrhB1 PHE 69 H 0.14 0.16 -0.07 -0.55 8.34 8.02 1xrhB1 PHE 69 HA 0.02 0.36 0.50 -0.75 4.62 4.76 1xrhB1 PHE 69 HB2 0.02 -0.05 0.02 -0.04 3.15 3.10 1xrhB1 PHE 69 HB3 0.01 -0.01 -0.06 -0.04 3.06 2.96 1xrhB1 PHE 69 HD2 0.02 0.05 -0.09 -0.04 7.28 7.22 1xrhB1 PHE 69 HE2 0.03 -0.03 -0.08 -0.04 7.38 7.26 1xrhB1 PHE 69 HZ -0.16 -0.09 -0.11 -0.04 7.32 6.92 1xrhB1 ARG 70 H 0.22 0.42 0.20 -0.55 8.46 8.75 1xrhB1 ARG 70 HA 0.08 0.08 0.68 -0.75 4.34 4.43 1xrhB1 ARG 70 HB2 0.03 0.11 -0.18 -0.04 1.90 1.83 1xrhB1 ARG 70 HB3 0.11 -0.07 0.18 -0.04 1.80 1.97 1xrhB1 ARG 70 HG2 0.05 -0.02 -0.25 -0.04 1.67 1.41 1xrhB1 ARG 70 HG3 0.02 0.01 0.02 -0.04 1.67 1.68 1xrhB1 ARG 70 HD2 -0.06 -0.01 -0.02 -0.04 3.22 3.09 1xrhB1 ARG 70 HD3 -0.13 0.02 -0.02 -0.04 3.22 3.05 1xrhB1 LEU 71 H 0.03 0.18 0.08 -0.55 8.37 8.11 1xrhB1 LEU 71 HA -0.02 0.25 1.01 -0.75 4.35 4.83 1xrhB1 LEU 71 HB2 -0.09 0.01 0.04 -0.04 1.64 1.57 1xrhB1 LEU 71 HB3 -0.08 -0.04 0.20 -0.04 1.64 1.68 1xrhB1 LEU 71 HG -0.32 -0.05 -0.26 -0.04 1.64 0.97 1xrhB1 LEU 71 HD13 -0.32 0.07 -0.18 -0.04 0.93 0.46 1xrhB1 LEU 71 HD23 -0.56 -0.00 -0.05 -0.04 0.89 0.23 1xrhB1 GLU 72 H 0.05 0.63 0.31 -0.55 8.60 9.04 1xrhB1 GLU 72 HA 0.03 0.08 0.73 -0.75 4.29 4.38 1xrhB1 GLU 72 HB2 0.19 -0.00 0.05 -0.04 2.09 2.29 1xrhB1 GLU 72 HB3 0.16 0.02 0.28 -0.04 1.99 2.40 1xrhB1 GLU 72 HG2 0.05 -0.03 -0.23 -0.04 2.34 2.09 1xrhB1 GLU 72 HG3 0.05 0.02 -0.04 -0.04 2.34 2.34 1xrhB1 GLU 73 H -0.01 0.21 0.18 -0.55 8.60 8.43 1xrhB1 GLU 73 HA -0.00 0.13 0.82 -0.75 4.29 4.49 1xrhB1 GLU 73 HB2 0.02 -0.05 0.19 -0.04 2.09 2.21 1xrhB1 GLU 73 HB3 0.05 0.11 0.09 -0.04 1.99 2.20 1xrhB1 GLU 73 HG2 -0.08 0.01 -0.04 -0.04 2.34 2.19 1xrhB1 GLU 73 HG3 -0.02 0.03 0.08 -0.04 2.34 2.38 1xrhB1 THR 74 H 0.02 0.32 0.14 -0.55 8.28 8.21 1xrhB1 THR 74 HA 0.01 0.17 0.71 -0.75 4.39 4.53 1xrhB1 THR 74 HB 0.01 -0.02 0.07 -0.04 4.32 4.34 1xrhB1 THR 74 HG23 0.01 0.03 -0.12 -0.04 1.22 1.11 1xrhB1 GLY 75 H 0.02 0.47 0.13 -0.55 8.43 8.50 1xrhB1 GLY 75 HA2 0.01 0.11 0.41 -0.51 4.01 4.03 1xrhB1 GLY 75 HA3 0.01 0.03 0.36 -0.51 4.01 3.90 1xrhB1 PRO 76 HA 0.01 0.07 0.44 -0.51 4.44 4.45 1xrhB1 PRO 76 HB2 -0.01 0.06 0.06 -0.04 2.28 2.35 1xrhB1 PRO 76 HB3 -0.00 0.04 0.13 -0.04 2.02 2.15 1xrhB1 PRO 76 HG2 0.00 0.05 0.11 -0.04 2.03 2.15 1xrhB1 PRO 76 HG3 0.00 0.04 0.12 -0.04 2.03 2.15 1xrhB1 PRO 76 HD2 0.00 0.10 0.19 -0.04 3.68 3.93 1xrhB1 PRO 76 HD3 0.01 0.14 0.25 -0.04 3.65 4.00 1xrhB1 CYS 77 H -0.00 0.04 -0.20 -0.55 8.50 7.78 1xrhB1 CYS 77 HA -0.03 0.33 1.17 -0.75 4.58 5.30 1xrhB1 CYS 77 HB2 -0.03 -0.09 0.01 -0.04 2.97 2.82 1xrhB1 CYS 77 HB3 -0.06 0.21 0.06 -0.04 2.97 3.13 1xrhB1 SER 78 H 0.02 0.34 -0.16 -0.55 8.46 8.12 1xrhB1 SER 78 HA 0.02 0.46 1.06 -0.75 4.49 5.28 1xrhB1 SER 78 HB2 0.00 0.07 0.15 -0.04 3.95 4.13 1xrhB1 SER 78 HB3 0.00 -0.01 -0.16 -0.04 3.93 3.73 1xrhB1 ALA 79 H 0.01 0.48 0.44 -0.55 8.40 8.78 1xrhB1 ALA 79 HA -0.01 0.03 0.72 -0.75 4.34 4.33 1xrhB1 ALA 79 HB3 0.01 0.05 -0.11 -0.04 1.41 1.31 1xrhB1 ILE 80 H -0.07 0.69 0.39 -0.55 8.25 8.71 1xrhB1 ILE 80 HA -0.13 0.23 1.31 -0.75 4.18 4.83 1xrhB1 ILE 80 HB -0.18 -0.04 0.18 -0.04 1.89 1.81 1xrhB1 ILE 80 HG12 -0.10 0.03 0.00 -0.04 1.49 1.39 1xrhB1 ILE 80 HG13 -0.06 -0.09 -0.20 -0.04 1.21 0.82 1xrhB1 ILE 80 HG23 -0.53 -0.01 -0.22 -0.04 0.93 0.13 1xrhB1 ILE 80 HD13 -0.04 0.02 -0.02 -0.04 0.88 0.80 1xrhB1 LEU 81 H -0.16 0.92 0.35 -0.55 8.37 8.94 1xrhB1 LEU 81 HA -0.06 0.14 1.10 -0.75 4.35 4.77 1xrhB1 LEU 81 HB2 -0.07 -0.01 0.05 -0.04 1.64 1.57 1xrhB1 LEU 81 HB3 -0.07 0.05 0.28 -0.04 1.64 1.86 1xrhB1 LEU 81 HG 0.10 -0.09 -0.36 -0.04 1.64 1.25 1xrhB1 LEU 81 HD13 0.11 -0.00 -0.12 -0.04 0.93 0.87 1xrhB1 LEU 81 HD23 -0.08 0.05 -0.03 -0.04 0.89 0.78 1xrhB1 HIS 82 H 0.08 0.61 0.30 -0.55 8.41 8.86 1xrhB1 HIS 82 HA -0.00 0.10 0.75 -0.75 4.63 4.72 1xrhB1 HIS 82 HB2 0.01 -0.01 0.30 -0.04 3.26 3.53 1xrhB1 HIS 82 HB3 -0.01 -0.02 0.14 -0.04 3.20 3.27 1xrhB1 HIS 82 HD2 -0.01 0.13 0.10 -0.04 6.97 7.15 1xrhB1 HIS 82 HE1 -0.01 0.03 -0.01 -0.04 7.75 7.72 1xrhB1 ALA 83 H 0.03 0.75 0.39 -0.55 8.40 9.02 1xrhB1 ALA 83 HA 0.05 0.14 0.65 -0.75 4.34 4.43 1xrhB1 ALA 83 HB3 0.08 0.04 -0.04 -0.04 1.41 1.45 1xrhB1 ASP 84 H -0.03 0.11 -0.02 -0.55 8.40 7.91 1xrhB1 ASP 84 HA -0.06 0.01 0.33 -0.75 4.63 4.16 1xrhB1 ASP 84 HB2 -0.16 0.22 -0.23 -0.04 2.71 2.50 1xrhB1 ASP 84 HB3 -0.29 0.03 -0.25 -0.04 2.70 2.15 1xrhB1 ASN 85 H -0.05 0.51 -0.20 -0.55 8.53 8.24 1xrhB1 ASN 85 HA -0.04 0.06 0.08 -0.75 4.76 4.11 1xrhB1 ASN 85 HB2 -0.05 0.13 -0.33 -0.04 2.88 2.60 1xrhB1 ASN 85 HB3 -0.03 -0.05 0.21 -0.04 2.79 2.87 1xrhB1 ASN 85 HD21 -0.01 0.05 -0.08 -0.04 7.03 6.95 1xrhB1 ASN 85 HD22 -0.02 0.06 -0.11 -0.04 7.74 7.63 1xrhB1 ALA 86 H -0.11 0.37 -0.08 -0.55 8.40 8.03 1xrhB1 ALA 86 HA -0.09 0.15 0.65 -0.75 4.34 4.30 1xrhB1 ALA 86 HB3 -0.13 -0.03 0.06 -0.04 1.41 1.26 1xrhB1 ALA 87 H -0.06 0.14 0.12 -0.55 8.40 8.06 1xrhB1 ALA 87 HA -0.08 0.08 0.38 -0.75 4.34 3.97 1xrhB1 ALA 87 HB3 -0.12 -0.01 0.07 -0.04 1.41 1.31 1xrhB1 GLY 88 H -0.06 0.13 -0.09 -0.55 8.43 7.87 1xrhB1 GLY 88 HA2 -0.05 0.14 0.13 -0.51 4.01 3.71 1xrhB1 GLY 88 HA3 -0.04 0.15 -0.33 -0.51 4.01 3.28 1xrhB1 GLN 89 H -0.08 0.05 -0.32 -0.55 8.47 7.57 1xrhB1 GLN 89 HA 0.19 0.16 0.27 -0.75 4.36 4.22 1xrhB1 GLN 89 HB2 -0.08 -0.11 -0.06 -0.04 2.15 1.85 1xrhB1 GLN 89 HB3 -0.06 0.04 -0.18 -0.04 2.02 1.78 1xrhB1 GLN 89 HG2 -0.09 0.02 -0.01 -0.04 2.40 2.28 1xrhB1 GLN 89 HG3 0.02 0.26 -0.09 -0.04 2.39 2.54 1xrhB1 GLN 89 HE21 -0.14 0.02 -0.15 -0.04 6.97 6.67 1xrhB1 GLN 89 HE22 0.05 -0.02 -0.34 -0.04 7.69 7.33 1xrhB1 VAL 90 H -0.08 0.03 -0.38 -0.55 8.24 7.26 1xrhB1 VAL 90 HA -0.08 0.03 0.29 -0.75 4.13 3.62 1xrhB1 VAL 90 HB -0.12 0.12 0.06 -0.04 2.12 2.14 1xrhB1 VAL 90 HG13 -0.32 0.01 -0.13 -0.04 0.97 0.48 1xrhB1 VAL 90 HG23 -0.28 -0.04 0.02 -0.04 0.95 0.60 1xrhB1 ALA 91 H 0.00 0.57 -0.21 -0.55 8.40 8.22 1xrhB1 ALA 91 HA 0.06 -0.02 0.21 -0.75 4.34 3.83 1xrhB1 ALA 91 HB3 0.03 -0.01 -0.12 -0.04 1.41 1.27 1xrhB1 ALA 92 H -0.16 0.57 -0.19 -0.55 8.40 8.07 1xrhB1 ALA 92 HA -0.20 0.01 0.32 -0.75 4.34 3.72 1xrhB1 ALA 92 HB3 -0.93 -0.03 -0.03 -0.04 1.41 0.38 1xrhB1 LYS 93 H 0.01 0.48 -0.27 -0.55 8.42 8.09 1xrhB1 LYS 93 HA 0.31 -0.03 0.28 -0.75 4.32 4.13 1xrhB1 LYS 93 HB2 0.22 0.03 0.08 -0.04 1.87 2.16 1xrhB1 LYS 93 HB3 0.06 0.06 0.10 -0.04 1.79 1.97 1xrhB1 LYS 93 HG2 0.11 0.00 0.07 -0.04 1.46 1.60 1xrhB1 LYS 93 HG3 0.29 -0.04 0.02 -0.04 1.46 1.70 1xrhB1 LYS 93 HD2 0.10 -0.03 -0.03 -0.04 1.69 1.68 1xrhB1 LYS 93 HD3 0.06 -0.02 -0.01 -0.04 1.68 1.67 1xrhB1 LYS 93 HE2 0.08 -0.00 -0.01 -0.04 2.99 3.01 1xrhB1 LYS 93 HE3 0.19 0.01 -0.03 -0.04 2.99 3.11 1xrhB1 GLY 95 HA2 0.03 -0.16 0.10 -0.51 4.01 3.47 1xrhB1 GLY 95 HA3 0.02 0.02 0.05 -0.51 4.01 3.60 1xrhB1 GLU 97 HA 0.01 -0.07 0.30 -0.75 4.29 3.78 1xrhB1 GLU 97 HB2 0.02 0.18 0.02 -0.04 2.09 2.27 1xrhB1 GLU 97 HB3 0.02 -0.08 -0.15 -0.04 1.99 1.74 1xrhB1 GLU 97 HG2 0.00 -0.08 0.03 -0.04 2.34 2.26 1xrhB1 GLU 97 HG3 0.02 0.11 0.07 -0.04 2.34 2.51 1xrhB1 HIS 98 H 0.12 0.33 -0.72 -0.55 8.41 7.59 1xrhB1 HIS 98 HA -0.00 -0.01 0.40 -0.75 4.63 4.26 1xrhB1 HIS 98 HB2 -0.01 -0.01 -0.01 -0.04 3.26 3.19 1xrhB1 HIS 98 HB3 0.00 0.23 0.01 -0.04 3.20 3.40 1xrhB1 HIS 98 HD2 -0.00 0.04 -0.31 -0.04 6.97 6.65 1xrhB1 HIS 98 HE1 -0.00 -0.01 -0.04 -0.04 7.75 7.66 1xrhB1 ALA 99 H 0.07 0.57 0.18 -0.55 8.40 8.67 1xrhB1 ALA 99 HA -0.08 0.03 0.36 -0.75 4.34 3.90 1xrhB1 ALA 99 HB3 0.04 0.03 -0.13 -0.04 1.41 1.31 1xrhB1 ILE 100 H -0.01 0.26 -0.39 -0.55 8.25 7.56 1xrhB1 ILE 100 HA 0.14 0.05 0.34 -0.75 4.18 3.96 1xrhB1 ILE 100 HB 0.01 0.18 0.06 -0.04 1.89 2.09 1xrhB1 ILE 100 HG12 0.09 -0.00 -0.09 -0.04 1.49 1.45 1xrhB1 ILE 100 HG13 0.02 -0.05 -0.14 -0.04 1.21 0.99 1xrhB1 ILE 100 HG23 0.03 -0.00 -0.22 -0.04 0.93 0.70 1xrhB1 ILE 100 HD13 -0.05 0.01 -0.21 -0.04 0.88 0.59 1xrhB1 LYS 101 H -0.06 0.44 -0.26 -0.55 8.42 7.98 1xrhB1 LYS 101 HA -0.01 0.01 0.38 -0.75 4.32 3.96 1xrhB1 LYS 101 HB2 -0.06 0.16 0.14 -0.04 1.87 2.06 1xrhB1 LYS 101 HB3 -0.20 0.09 0.10 -0.04 1.79 1.75 1xrhB1 LYS 101 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.39 1xrhB1 LYS 101 HG3 -0.01 -0.02 -0.02 -0.04 1.46 1.37 1xrhB1 LYS 101 HD2 -0.00 -0.04 -0.04 -0.04 1.69 1.56 1xrhB1 LYS 101 HD3 -0.07 0.05 -0.16 -0.04 1.68 1.46 1xrhB1 LYS 101 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.91 1xrhB1 LYS 101 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1xrhB1 THR 102 H -0.26 0.55 -0.17 -0.55 8.28 7.86 1xrhB1 THR 102 HA -0.14 0.00 0.38 -0.75 4.39 3.88 1xrhB1 THR 102 HB -0.18 0.05 0.09 -0.04 4.32 4.24 1xrhB1 THR 102 HG23 -0.10 0.00 0.04 -0.04 1.22 1.12 1xrhB1 ALA 103 H -0.15 0.62 -0.27 -0.55 8.40 8.06 1xrhB1 ALA 103 HA -0.36 -0.03 0.03 -0.75 4.34 3.23 1xrhB1 ALA 103 HB3 -0.39 0.01 -0.26 -0.04 1.41 0.73 1xrhB1 GLN 104 H -0.02 0.52 -0.39 -0.55 8.47 8.03 1xrhB1 GLN 104 HA 0.14 -0.02 0.37 -0.75 4.36 4.09 1xrhB1 GLN 104 HB2 0.34 0.03 0.10 -0.04 2.15 2.58 1xrhB1 GLN 104 HB3 0.09 0.19 0.17 -0.04 2.02 2.42 1xrhB1 GLN 104 HG2 0.08 -0.06 -0.03 -0.04 2.40 2.36 1xrhB1 GLN 104 HG3 0.10 -0.01 -0.30 -0.04 2.39 2.14 1xrhB1 GLN 104 HE21 0.05 -0.03 0.02 -0.04 6.97 6.96 1xrhB1 GLN 104 HE22 0.04 -0.01 -0.00 -0.04 7.69 7.68 1xrhB1 GLN 105 H -0.06 0.33 -0.37 -0.55 8.47 7.82 1xrhB1 GLN 105 HA 0.08 0.03 0.60 -0.75 4.36 4.31 1xrhB1 GLN 105 HB2 0.01 -0.07 0.07 -0.04 2.15 2.12 1xrhB1 GLN 105 HB3 -0.04 0.15 0.20 -0.04 2.02 2.29 1xrhB1 GLN 105 HG2 -0.01 -0.01 -0.01 -0.04 2.40 2.33 1xrhB1 GLN 105 HG3 0.02 0.02 -0.39 -0.04 2.39 2.00 1xrhB1 GLN 105 HE21 0.03 -0.06 0.01 -0.04 6.97 6.90 1xrhB1 GLN 105 HE22 0.04 0.01 -0.02 -0.04 7.69 7.69 1xrhB1 ASN 106 H -0.17 0.91 0.19 -0.55 8.53 8.91 1xrhB1 ASN 106 HA -0.00 0.21 1.09 -0.75 4.76 5.30 1xrhB1 ASN 106 HB2 -0.13 0.16 0.13 -0.04 2.88 3.00 1xrhB1 ASN 106 HB3 -0.08 -0.10 0.24 -0.04 2.79 2.81 1xrhB1 ASN 106 HD21 -0.02 -0.10 0.07 -0.04 7.03 6.95 1xrhB1 ASN 106 HD22 -0.04 0.28 0.06 -0.04 7.74 8.00 1xrhB1 GLY 107 H -1.05 0.42 -0.26 -0.55 8.43 6.99 1xrhB1 GLY 107 HA2 -1.76 -0.00 0.43 -0.51 4.01 2.16 1xrhB1 GLY 107 HA3 -1.51 0.03 0.43 -0.51 4.01 2.45 1xrhB1 VAL 108 H -0.33 0.36 -0.49 -0.55 8.24 7.22 1xrhB1 VAL 108 HA -0.21 0.26 0.97 -0.75 4.13 4.40 1xrhB1 VAL 108 HB -0.08 0.01 -0.04 -0.04 2.12 1.96 1xrhB1 VAL 108 HG13 -0.04 -0.03 -0.16 -0.04 0.97 0.70 1xrhB1 VAL 108 HG23 0.02 0.03 -0.02 -0.04 0.95 0.93 1xrhB1 ALA 109 H -0.09 0.51 0.34 -0.55 8.40 8.61 1xrhB1 ALA 109 HA -0.05 0.27 0.68 -0.75 4.34 4.48 1xrhB1 ALA 109 HB3 -0.08 -0.01 -0.04 -0.04 1.41 1.24 1xrhB1 VAL 110 H -0.00 0.68 0.33 -0.55 8.24 8.70 1xrhB1 VAL 110 HA 0.02 0.33 1.09 -0.75 4.13 4.82 1xrhB1 VAL 110 HB -0.00 -0.05 0.26 -0.04 2.12 2.28 1xrhB1 VAL 110 HG13 -0.00 -0.00 -0.06 -0.04 0.97 0.86 1xrhB1 VAL 110 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.79 1xrhB1 VAL 111 H 0.04 0.66 0.29 -0.55 8.24 8.67 1xrhB1 VAL 111 HA 0.01 0.24 1.30 -0.75 4.13 4.93 1xrhB1 VAL 111 HB 0.10 -0.03 0.09 -0.04 2.12 2.24 1xrhB1 VAL 111 HG13 0.03 0.03 -0.23 -0.04 0.97 0.76 1xrhB1 VAL 111 HG23 0.14 -0.03 -0.28 -0.04 0.95 0.74 1xrhB1 GLY 112 H -0.06 0.60 0.50 -0.55 8.43 8.92 1xrhB1 GLY 112 HA2 -0.13 0.22 1.00 -0.51 4.01 4.59 1xrhB1 GLY 112 HA3 -0.10 -0.01 0.45 -0.51 4.01 3.84 1xrhB1 ILE 113 H -0.18 0.90 0.48 -0.55 8.25 8.91 1xrhB1 ILE 113 HA -0.13 0.19 1.03 -0.75 4.18 4.51 1xrhB1 ILE 113 HB -0.19 -0.14 0.17 -0.04 1.89 1.70 1xrhB1 ILE 113 HG12 -0.48 0.01 -0.13 -0.04 1.49 0.85 1xrhB1 ILE 113 HG13 -0.35 -0.04 -0.12 -0.04 1.21 0.66 1xrhB1 ILE 113 HG23 -0.09 0.00 -0.20 -0.04 0.93 0.60 1xrhB1 ILE 113 HD13 -0.16 0.07 -0.19 -0.04 0.88 0.55 1xrhB1 SER 114 H -0.12 0.63 0.23 -0.55 8.46 8.66 1xrhB1 SER 114 HA -0.06 0.18 1.03 -0.75 4.49 4.89 1xrhB1 SER 114 HB2 -0.13 0.03 -0.02 -0.04 3.95 3.78 1xrhB1 SER 114 HB3 -0.19 -0.06 0.11 -0.04 3.93 3.74 1xrhB1 ARG 115 H -0.02 0.44 0.10 -0.55 8.46 8.43 1xrhB1 ARG 115 HA -0.01 0.10 0.08 -0.75 4.34 3.76 1xrhB1 ARG 115 HB2 -0.00 0.02 0.22 -0.04 1.90 2.10 1xrhB1 ARG 115 HB3 -0.01 -0.06 0.12 -0.04 1.80 1.81 1xrhB1 ARG 115 HG2 0.01 0.13 0.01 -0.04 1.67 1.78 1xrhB1 ARG 115 HG3 0.02 -0.01 -0.29 -0.04 1.67 1.35 1xrhB1 ARG 115 HD2 0.01 -0.08 -0.01 -0.04 3.22 3.10 1xrhB1 ARG 115 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 1xrhB1 GLY 117 HA2 0.05 -0.09 0.21 -0.51 4.01 3.67 1xrhB1 GLY 117 HA3 0.03 -0.02 0.20 -0.51 4.01 3.72 1xrhB1 HIS 118 H 0.24 0.11 0.09 -0.55 8.41 8.30 1xrhB1 HIS 118 HA 0.07 0.10 0.43 -0.75 4.63 4.49 1xrhB1 HIS 118 HB2 0.16 0.05 0.13 -0.04 3.26 3.57 1xrhB1 HIS 118 HB3 0.33 -0.02 0.13 -0.04 3.20 3.59 1xrhB1 HIS 118 HD2 0.07 0.09 0.05 -0.04 6.97 7.14 1xrhB1 HIS 118 HE1 0.16 0.01 -0.05 -0.04 7.75 7.82 1xrhB1 SER 119 H -0.17 0.21 0.14 -0.55 8.46 8.10 1xrhB1 SER 119 HA -0.03 -0.02 0.42 -0.75 4.49 4.11 1xrhB1 SER 119 HB2 0.02 -0.00 -0.15 -0.04 3.95 3.77 1xrhB1 SER 119 HB3 -0.12 0.12 -0.10 -0.04 3.93 3.79 1xrhB1 GLY 120 H -0.74 0.02 -0.25 -0.55 8.43 6.91 1xrhB1 GLY 120 HA2 0.17 0.03 0.19 -0.51 4.01 3.89 1xrhB1 GLY 120 HA3 0.08 0.19 0.52 -0.51 4.01 4.30 1xrhB1 ALA 121 H 0.11 0.23 0.12 -0.55 8.40 8.31 1xrhB1 ALA 121 HA -0.18 0.08 0.57 -0.75 4.34 4.05 1xrhB1 ALA 121 HB3 0.08 0.01 0.13 -0.04 1.41 1.59 1xrhB1 ILE 122 H 0.01 0.26 0.11 -0.55 8.25 8.08 1xrhB1 ILE 122 HA 0.26 0.13 0.16 -0.75 4.18 3.97 1xrhB1 ILE 122 HB 0.25 -0.01 -0.01 -0.04 1.89 2.08 1xrhB1 ILE 122 HG12 0.02 -0.05 -0.06 -0.04 1.49 1.35 1xrhB1 ILE 122 HG13 0.05 -0.05 -0.35 -0.04 1.21 0.81 1xrhB1 ILE 122 HG23 0.15 0.08 -0.12 -0.04 0.93 0.99 1xrhB1 ILE 122 HD13 0.05 0.00 -0.45 -0.04 0.88 0.44 1xrhB1 SER 123 H 0.02 0.06 -0.52 -0.55 8.46 7.47 1xrhB1 SER 123 HA 0.02 0.08 0.29 -0.75 4.49 4.12 1xrhB1 SER 123 HB2 0.09 0.04 -0.09 -0.04 3.95 3.95 1xrhB1 SER 123 HB3 0.03 -0.00 -0.08 -0.04 3.93 3.84 1xrhB1 TYR 124 H -0.17 0.54 -0.40 -0.55 8.29 7.71 1xrhB1 TYR 124 HA -1.09 0.04 0.27 -0.75 4.56 3.03 1xrhB1 TYR 124 HB2 -1.08 -0.04 0.06 -0.04 3.06 1.96 1xrhB1 TYR 124 HB3 -1.04 0.12 0.04 -0.04 2.98 2.06 1xrhB1 TYR 124 HD2 -1.13 0.01 -0.27 -0.04 7.15 5.71 1xrhB1 TYR 124 HE2 -0.15 0.02 -0.13 -0.04 6.85 6.55 1xrhB1 PHE 125 H -0.43 0.26 -0.30 -0.55 8.34 7.32 1xrhB1 PHE 125 HA -0.11 0.12 0.42 -0.75 4.62 4.30 1xrhB1 PHE 125 HB2 -0.07 0.05 -0.03 -0.04 3.15 3.06 1xrhB1 PHE 125 HB3 -0.24 0.09 -0.10 -0.04 3.06 2.78 1xrhB1 PHE 125 HD2 0.08 0.04 -0.15 -0.04 7.28 7.20 1xrhB1 PHE 125 HE2 -0.03 0.02 -0.23 -0.04 7.38 7.10 1xrhB1 PHE 125 HZ -0.09 0.09 -0.06 -0.04 7.32 7.21 1xrhB1 VAL 126 H -0.02 0.31 -0.23 -0.55 8.24 7.75 1xrhB1 VAL 126 HA -0.09 0.07 0.27 -0.75 4.13 3.63 1xrhB1 VAL 126 HB -0.09 0.06 -0.09 -0.04 2.12 1.96 1xrhB1 VAL 126 HG13 0.03 0.04 -0.49 -0.04 0.97 0.52 1xrhB1 VAL 126 HG23 -0.01 -0.00 -0.26 -0.04 0.95 0.64 1xrhB1 GLN 127 H -0.22 0.34 -0.63 -0.55 8.47 7.41 1xrhB1 GLN 127 HA -0.13 0.01 0.36 -0.75 4.36 3.85 1xrhB1 GLN 127 HB2 -0.09 -0.01 -0.04 -0.04 2.15 1.97 1xrhB1 GLN 127 HB3 -0.39 0.16 0.02 -0.04 2.02 1.77 1xrhB1 GLN 127 HG2 -0.13 -0.06 -0.01 -0.04 2.40 2.15 1xrhB1 GLN 127 HG3 -0.03 -0.03 -0.08 -0.04 2.39 2.21 1xrhB1 GLN 127 HE21 -0.03 -0.03 -0.08 -0.04 6.97 6.79 1xrhB1 GLN 127 HE22 -0.01 -0.00 -0.08 -0.04 7.69 7.56 1xrhB1 GLN 128 H -0.29 0.34 -0.44 -0.55 8.47 7.54 1xrhB1 GLN 128 HA -0.24 -0.00 0.36 -0.75 4.36 3.73 1xrhB1 GLN 128 HB2 -0.12 0.30 0.18 -0.04 2.15 2.47 1xrhB1 GLN 128 HB3 -0.10 -0.04 -0.08 -0.04 2.02 1.76 1xrhB1 GLN 128 HG2 -0.16 -0.08 0.01 -0.04 2.40 2.13 1xrhB1 GLN 128 HG3 -0.38 0.09 0.06 -0.04 2.39 2.12 1xrhB1 GLN 128 HE21 0.09 0.35 0.10 -0.04 6.97 7.46 1xrhB1 GLN 128 HE22 0.01 -0.11 0.02 -0.04 7.69 7.57 1xrhB1 ALA 129 H -0.12 0.31 -0.21 -0.55 8.40 7.84 1xrhB1 ALA 129 HA -0.07 -0.01 0.25 -0.75 4.34 3.76 1xrhB1 ALA 129 HB3 -0.03 0.04 -0.12 -0.04 1.41 1.26 1xrhB1 ALA 130 H -0.12 0.33 -0.38 -0.55 8.40 7.67 1xrhB1 ALA 130 HA -0.09 0.24 0.36 -0.75 4.34 4.09 1xrhB1 ALA 130 HB3 -0.09 -0.01 -0.16 -0.04 1.41 1.11 1xrhB1 ARG 131 H -0.14 0.64 -0.18 -0.55 8.46 8.23 1xrhB1 ARG 131 HA -0.10 0.02 0.46 -0.75 4.34 3.96 1xrhB1 ARG 131 HB2 -0.11 -0.08 0.07 -0.04 1.90 1.75 1xrhB1 ARG 131 HB3 -0.14 0.24 0.17 -0.04 1.80 2.03 1xrhB1 ARG 131 HG2 -0.11 0.02 -0.19 -0.04 1.67 1.35 1xrhB1 ARG 131 HG3 -0.08 -0.07 0.04 -0.04 1.67 1.52 1xrhB1 ARG 131 HD2 -0.12 0.03 -0.04 -0.04 3.22 3.05 1xrhB1 ARG 131 HD3 -0.07 -0.08 -0.04 -0.04 3.22 2.99 1xrhB1 ALA 132 H -0.20 0.38 -0.62 -0.55 8.40 7.41 1xrhB1 ALA 132 HA -0.24 0.05 0.68 -0.75 4.34 4.08 1xrhB1 ALA 132 HB3 -0.33 -0.01 0.04 -0.04 1.41 1.07 1xrhB1 GLY 133 H -0.22 0.45 -0.44 -0.55 8.43 7.67 1xrhB1 GLY 133 HA2 -0.12 0.03 0.32 -0.51 4.01 3.73 1xrhB1 GLY 133 HA3 -0.26 -0.01 0.51 -0.51 4.01 3.74 1xrhB1 PHE 134 H -0.21 0.59 -0.04 -0.55 8.34 8.12 1xrhB1 PHE 134 HA -0.15 0.15 1.12 -0.75 4.62 4.99 1xrhB1 PHE 134 HB2 -0.10 -0.05 -0.14 -0.04 3.15 2.81 1xrhB1 PHE 134 HB3 -0.12 0.08 -0.04 -0.04 3.06 2.95 1xrhB1 PHE 134 HD2 -0.09 0.06 -0.15 -0.04 7.28 7.05 1xrhB1 PHE 134 HE2 -0.04 0.02 -0.03 -0.04 7.38 7.29 1xrhB1 PHE 134 HZ -0.02 -0.04 -0.01 -0.04 7.32 7.20 1xrhB1 ILE 135 H -0.03 0.52 0.38 -0.55 8.25 8.57 1xrhB1 ILE 135 HA -0.15 0.22 0.88 -0.75 4.18 4.38 1xrhB1 ILE 135 HB -0.07 -0.08 0.22 -0.04 1.89 1.91 1xrhB1 ILE 135 HG12 0.13 -0.00 0.08 -0.04 1.49 1.66 1xrhB1 ILE 135 HG13 -0.22 0.00 0.13 -0.04 1.21 1.08 1xrhB1 ILE 135 HG23 -0.09 0.00 -0.06 -0.04 0.93 0.75 1xrhB1 ILE 135 HD13 0.00 -0.02 -0.00 -0.04 0.88 0.82 1xrhB1 GLY 136 H -0.30 0.64 0.45 -0.55 8.43 8.68 1xrhB1 GLY 136 HA2 -0.04 0.27 1.08 -0.51 4.01 4.81 1xrhB1 GLY 136 HA3 -0.09 -0.02 0.41 -0.51 4.01 3.80 1xrhB1 ILE 137 H 0.03 0.73 0.43 -0.55 8.25 8.88 1xrhB1 ILE 137 HA 0.17 0.29 1.14 -0.75 4.18 5.03 1xrhB1 ILE 137 HB 0.09 -0.06 0.17 -0.04 1.89 2.06 1xrhB1 ILE 137 HG12 0.51 0.04 -0.02 -0.04 1.49 1.98 1xrhB1 ILE 137 HG13 0.17 -0.05 -0.29 -0.04 1.21 0.99 1xrhB1 ILE 137 HG23 0.12 0.01 0.02 -0.04 0.93 1.05 1xrhB1 ILE 137 HD13 0.14 -0.01 -0.06 -0.04 0.88 0.91 1xrhB1 SER 138 H 0.11 0.66 0.33 -0.55 8.46 9.02 1xrhB1 SER 138 HA 0.15 0.41 0.76 -0.75 4.49 5.05 1xrhB1 SER 138 HB2 0.12 -0.08 -0.39 -0.04 3.95 3.56 1xrhB1 SER 138 HB3 0.15 -0.07 0.01 -0.04 3.93 3.98 1xrhB1 CYS 140 HA -0.02 -0.08 0.37 -0.75 4.58 4.09 1xrhB1 CYS 140 HB2 -0.02 0.17 0.25 -0.04 2.97 3.33 1xrhB1 CYS 140 HB3 -0.03 -0.15 0.19 -0.04 2.97 2.95 1xrhB1 GLN 141 H 0.01 0.36 0.25 -0.55 8.47 8.55 1xrhB1 GLN 141 HA 0.03 0.10 0.71 -0.75 4.36 4.45 1xrhB1 GLN 141 HB2 0.03 -0.04 0.05 -0.04 2.15 2.14 1xrhB1 GLN 141 HB3 0.05 -0.03 0.16 -0.04 2.02 2.16 1xrhB1 GLN 141 HG2 0.06 -0.07 0.01 -0.04 2.40 2.36 1xrhB1 GLN 141 HG3 0.02 0.06 -0.01 -0.04 2.39 2.42 1xrhB1 GLN 141 HE21 0.10 0.64 0.19 -0.04 6.97 7.85 1xrhB1 GLN 141 HE22 0.13 -0.20 0.14 -0.04 7.69 7.72 1xrhB1 SER 142 H 0.04 0.17 0.23 -0.55 8.46 8.35 1xrhB1 SER 142 HA 0.04 0.17 0.78 -0.75 4.49 4.73 1xrhB1 SER 142 HB2 0.06 0.12 -0.25 -0.04 3.95 3.83 1xrhB1 SER 142 HB3 0.03 -0.22 0.00 -0.04 3.93 3.70 1xrhB1 ASP 143 H -0.06 0.03 0.15 -0.55 8.40 7.97 1xrhB1 ASP 143 HA -0.10 0.33 0.27 -0.75 4.63 4.38 1xrhB1 ASP 143 HB2 -0.23 -0.07 0.03 -0.04 2.71 2.40 1xrhB1 ASP 143 HB3 -0.23 0.10 0.05 -0.04 2.70 2.57 1xrhB1 PRO 144 HA -0.06 0.20 -0.18 -0.51 4.44 3.89 1xrhB1 PRO 144 HB2 -0.14 -0.06 -0.02 -0.04 2.28 2.02 1xrhB1 PRO 144 HB3 -0.14 0.11 -0.15 -0.04 2.02 1.80 1xrhB1 PRO 144 HG2 -0.15 0.17 -0.01 -0.04 2.03 2.00 1xrhB1 PRO 144 HG3 -0.13 0.11 0.01 -0.04 2.03 1.98 1xrhB1 PRO 144 HD2 -0.15 0.01 -0.02 -0.04 3.68 3.48 1xrhB1 PRO 144 HD3 -0.11 0.18 -0.05 -0.04 3.65 3.63 1xrhB1 VAL 146 HA 0.09 -0.04 0.24 -0.75 4.13 3.66 1xrhB1 VAL 146 HB 0.18 -0.09 -0.17 -0.04 2.12 1.99 1xrhB1 VAL 146 HG13 0.13 0.04 -0.37 -0.04 0.97 0.72 1xrhB1 VAL 146 HG23 0.09 0.03 -0.27 -0.04 0.95 0.76 1xrhB1 VAL 147 H 0.09 0.35 0.09 -0.55 8.24 8.22 1xrhB1 VAL 147 HA 0.06 0.32 0.73 -0.75 4.13 4.50 1xrhB1 VAL 147 HB 0.00 -0.03 -0.20 -0.04 2.12 1.84 1xrhB1 VAL 147 HG13 0.09 -0.01 -0.44 -0.04 0.97 0.57 1xrhB1 VAL 147 HG23 0.04 0.03 -0.01 -0.04 0.95 0.97 1xrhB1 PRO 148 HA -0.35 0.11 0.55 -0.51 4.44 4.24 1xrhB1 PRO 148 HB2 -0.39 0.08 -0.02 -0.04 2.28 1.91 1xrhB1 PRO 148 HB3 -0.17 0.01 0.11 -0.04 2.02 1.93 1xrhB1 PRO 148 HG2 -0.09 -0.07 0.03 -0.04 2.03 1.86 1xrhB1 PRO 148 HG3 -0.09 0.01 0.03 -0.04 2.03 1.93 1xrhB1 PRO 148 HD2 0.02 0.43 0.20 -0.04 3.68 4.30 1xrhB1 PRO 148 HD3 0.08 0.06 0.05 -0.04 3.65 3.79 1xrhB1 PHE 149 H -1.24 0.09 0.10 -0.55 8.34 6.74 1xrhB1 PHE 149 HA -0.15 0.08 0.45 -0.75 4.62 4.24 1xrhB1 PHE 149 HB2 -0.09 0.02 -0.04 -0.04 3.15 3.00 1xrhB1 PHE 149 HB3 -0.12 -0.00 0.10 -0.04 3.06 3.00 1xrhB1 PHE 149 HD2 0.02 0.02 -0.01 -0.04 7.28 7.27 1xrhB1 PHE 149 HE2 0.03 -0.00 0.01 -0.04 7.38 7.38 1xrhB1 PHE 149 HZ 0.02 -0.01 0.01 -0.04 7.32 7.31 1xrhB1 GLY 150 H -0.59 0.16 0.22 -0.55 8.43 7.68 1xrhB1 GLY 150 HA2 -0.47 0.00 0.34 -0.51 4.01 3.38 1xrhB1 GLY 150 HA3 -0.47 0.02 0.46 -0.51 4.01 3.51 1xrhB1 GLY 151 H -0.18 0.54 -0.35 -0.55 8.43 7.90 1xrhB1 GLY 151 HA2 -0.08 0.10 0.71 -0.51 4.01 4.22 1xrhB1 GLY 151 HA3 -0.09 0.00 0.18 -0.51 4.01 3.60 1xrhB1 ALA 152 H -0.03 0.03 0.14 -0.55 8.40 8.00 1xrhB1 ALA 152 HA 0.00 0.17 0.71 -0.75 4.34 4.47 1xrhB1 ALA 152 HB3 -0.03 0.03 -0.11 -0.04 1.41 1.25 1xrhB1 GLU 153 H 0.01 0.02 0.09 -0.55 8.60 8.17 1xrhB1 GLU 153 HA 0.07 0.24 0.91 -0.75 4.29 4.76 1xrhB1 GLU 153 HB2 0.04 0.01 -0.01 -0.04 2.09 2.09 1xrhB1 GLU 153 HB3 0.05 0.04 0.12 -0.04 1.99 2.16 1xrhB1 GLU 153 HG2 0.00 0.07 -0.06 -0.04 2.34 2.31 1xrhB1 GLU 153 HG3 -0.00 -0.14 -0.11 -0.04 2.34 2.05 1xrhB1 ILE 154 H 0.13 0.09 0.07 -0.55 8.25 7.99 1xrhB1 ILE 154 HA 0.07 0.21 0.26 -0.75 4.18 3.96 1xrhB1 ILE 154 HB 0.02 -0.08 0.05 -0.04 1.89 1.84 1xrhB1 ILE 154 HG12 -0.04 0.13 -0.21 -0.04 1.49 1.32 1xrhB1 ILE 154 HG13 0.03 -0.09 -0.20 -0.04 1.21 0.90 1xrhB1 ILE 154 HG23 -0.07 0.04 -0.39 -0.04 0.93 0.47 1xrhB1 ILE 154 HD13 -0.26 0.05 0.02 -0.04 0.88 0.65 1xrhB1 TYR 155 H 0.09 0.62 0.19 -0.55 8.29 8.64 1xrhB1 TYR 155 HA -0.12 0.09 0.63 -0.75 4.56 4.41 1xrhB1 TYR 155 HB2 -0.11 0.04 -0.08 -0.04 3.06 2.87 1xrhB1 TYR 155 HB3 -0.21 -0.05 0.14 -0.04 2.98 2.82 1xrhB1 TYR 155 HD2 -1.08 0.09 -0.02 -0.04 7.15 6.09 1xrhB1 TYR 155 HE2 -0.27 -0.00 0.03 -0.04 6.85 6.57 1xrhB1 TYR 156 H 0.24 0.20 0.16 -0.55 8.29 8.34 1xrhB1 TYR 156 HA 0.02 0.09 0.75 -0.75 4.56 4.66 1xrhB1 TYR 156 HB2 0.20 0.07 0.07 -0.04 3.06 3.36 1xrhB1 TYR 156 HB3 0.13 0.01 0.17 -0.04 2.98 3.24 1xrhB1 TYR 156 HD2 0.26 0.02 0.08 -0.04 7.15 7.46 1xrhB1 TYR 156 HE2 0.25 -0.05 0.05 -0.04 6.85 7.06 1xrhB1 GLY 157 H 0.20 0.00 0.14 -0.55 8.43 8.23 1xrhB1 GLY 157 HA2 0.02 0.35 0.70 -0.51 4.01 4.58 1xrhB1 GLY 157 HA3 0.04 0.01 0.07 -0.51 4.01 3.63 1xrhB1 THR 158 H 0.03 0.16 0.06 -0.55 8.28 7.97 1xrhB1 THR 158 HA 0.06 0.19 0.48 -0.75 4.39 4.37 1xrhB1 THR 158 HB 0.05 -0.05 0.14 -0.04 4.32 4.42 1xrhB1 THR 158 HG23 0.05 0.00 0.02 -0.04 1.22 1.25 1xrhB1 ASN 159 H 0.05 -0.11 -0.74 -0.55 8.53 7.17 1xrhB1 ASN 159 HA 0.03 0.19 0.32 -0.75 4.76 4.55 1xrhB1 ASN 159 HB2 -0.00 -0.00 0.00 -0.04 2.88 2.83 1xrhB1 ASN 159 HB3 -0.00 0.20 -0.03 -0.04 2.79 2.92 1xrhB1 ASN 159 HD21 0.09 -0.16 0.12 -0.04 7.03 7.03 1xrhB1 ASN 159 HD22 -0.09 0.07 0.02 -0.04 7.74 7.70 1xrhB1 PRO 160 HA -0.01 0.07 0.72 -0.51 4.44 4.71 1xrhB1 PRO 160 HB2 -0.02 -0.06 0.04 -0.04 2.28 2.19 1xrhB1 PRO 160 HB3 0.01 -0.04 0.12 -0.04 2.02 2.06 1xrhB1 PRO 160 HG2 0.03 0.11 -0.03 -0.04 2.03 2.09 1xrhB1 PRO 160 HG3 0.05 -0.09 0.00 -0.04 2.03 1.95 1xrhB1 PRO 160 HD2 0.04 0.41 0.11 -0.04 3.68 4.20 1xrhB1 PRO 160 HD3 0.06 -0.08 -0.09 -0.04 3.65 3.50 1xrhB1 LEU 161 H -0.06 0.21 0.30 -0.55 8.37 8.28 1xrhB1 LEU 161 HA 0.01 0.36 0.97 -0.75 4.35 4.94 1xrhB1 LEU 161 HB2 -0.00 0.10 -0.00 -0.04 1.64 1.70 1xrhB1 LEU 161 HB3 -0.04 -0.05 0.11 -0.04 1.64 1.62 1xrhB1 LEU 161 HG 0.02 -0.08 -0.29 -0.04 1.64 1.25 1xrhB1 LEU 161 HD13 0.06 0.02 0.07 -0.04 0.93 1.04 1xrhB1 LEU 161 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.83 1xrhB1 ALA 162 H 0.05 0.76 0.32 -0.55 8.40 8.99 1xrhB1 ALA 162 HA -0.07 0.25 1.04 -0.75 4.34 4.81 1xrhB1 ALA 162 HB3 0.03 -0.04 -0.13 -0.04 1.41 1.23 1xrhB1 PHE 163 H 0.18 0.69 0.42 -0.55 8.34 9.07 1xrhB1 PHE 163 HA 0.06 0.37 1.06 -0.75 4.62 5.36 1xrhB1 PHE 163 HB2 0.13 0.02 -0.12 -0.04 3.15 3.14 1xrhB1 PHE 163 HB3 0.24 -0.06 0.06 -0.04 3.06 3.27 1xrhB1 PHE 163 HD2 0.11 -0.03 -0.12 -0.04 7.28 7.20 1xrhB1 PHE 163 HE2 0.06 -0.03 -0.10 -0.04 7.38 7.26 1xrhB1 PHE 163 HZ 0.09 -0.03 -0.08 -0.04 7.32 7.26 1xrhB1 ALA 164 H -0.67 0.58 0.43 -0.55 8.40 8.19 1xrhB1 ALA 164 HA -0.16 0.36 0.91 -0.75 4.34 4.70 1xrhB1 ALA 164 HB3 -0.10 0.02 -0.17 -0.04 1.41 1.12 1xrhB1 ALA 165 H -0.12 0.48 0.36 -0.55 8.40 8.57 1xrhB1 ALA 165 HA -0.08 0.26 0.81 -0.75 4.34 4.57 1xrhB1 ALA 165 HB3 0.11 -0.01 -0.02 -0.04 1.41 1.45 1xrhB1 PRO 166 HA 0.01 0.11 0.81 -0.51 4.44 4.87 1xrhB1 PRO 166 HB2 0.04 0.07 0.04 -0.04 2.28 2.40 1xrhB1 PRO 166 HB3 -0.02 0.25 0.14 -0.04 2.02 2.36 1xrhB1 PRO 166 HG2 0.20 -0.06 0.03 -0.04 2.03 2.15 1xrhB1 PRO 166 HG3 0.01 0.01 -0.30 -0.04 2.03 1.70 1xrhB1 PRO 166 HD2 0.15 0.00 -0.00 -0.04 3.68 3.79 1xrhB1 PRO 166 HD3 -0.01 0.36 -0.03 -0.04 3.65 3.93 1xrhB1 GLY 167 H -0.01 0.80 0.21 -0.55 8.43 8.89 1xrhB1 GLY 167 HA2 -0.03 0.14 0.84 -0.51 4.01 4.45 1xrhB1 GLY 167 HA3 -0.05 -0.07 0.26 -0.51 4.01 3.63 1xrhB1 GLU 168 H -0.04 0.08 0.12 -0.55 8.60 8.22 1xrhB1 GLU 168 HA -0.01 0.11 0.57 -0.75 4.29 4.21 1xrhB1 GLU 168 HB2 -0.03 -0.02 0.05 -0.04 2.09 2.05 1xrhB1 GLU 168 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.91 1xrhB1 GLU 168 HG2 -0.03 -0.01 -0.11 -0.04 2.34 2.14 1xrhB1 GLU 168 HG3 -0.05 0.11 -0.09 -0.04 2.34 2.28 1xrhB1 GLY 169 H -0.02 0.09 0.14 -0.55 8.43 8.10 1xrhB1 GLY 169 HA2 -0.02 0.03 0.35 -0.51 4.01 3.86 1xrhB1 GLY 169 HA3 -0.02 -0.04 0.48 -0.51 4.01 3.92 1xrhB1 ASP 170 H -0.01 0.07 0.18 -0.55 8.40 8.09 1xrhB1 ASP 170 HA -0.02 0.19 0.56 -0.75 4.63 4.60 1xrhB1 ASP 170 HB2 -0.01 -0.03 0.03 -0.04 2.71 2.66 1xrhB1 ASP 170 HB3 -0.01 0.02 0.11 -0.04 2.70 2.78 1xrhB1 GLU 171 H -0.02 0.46 -0.27 -0.55 8.60 8.22 1xrhB1 GLU 171 HA -0.01 0.02 0.49 -0.75 4.29 4.04 1xrhB1 GLU 171 HB2 -0.04 0.24 0.11 -0.04 2.09 2.36 1xrhB1 GLU 171 HB3 -0.07 -0.03 -0.06 -0.04 1.99 1.79 1xrhB1 GLU 171 HG2 -0.03 0.02 0.02 -0.04 2.34 2.30 1xrhB1 GLU 171 HG3 -0.02 -0.07 0.01 -0.04 2.34 2.22 1xrhB1 ILE 172 H -0.00 0.22 0.20 -0.55 8.25 8.12 1xrhB1 ILE 172 HA -0.02 0.20 0.86 -0.75 4.18 4.46 1xrhB1 ILE 172 HB -0.00 -0.04 0.00 -0.04 1.89 1.81 1xrhB1 ILE 172 HG12 -0.04 0.04 -0.18 -0.04 1.49 1.27 1xrhB1 ILE 172 HG13 -0.03 0.07 -0.57 -0.04 1.21 0.64 1xrhB1 ILE 172 HG23 -0.02 -0.03 -0.32 -0.04 0.93 0.53 1xrhB1 ILE 172 HD13 -0.06 -0.01 -0.19 -0.04 0.88 0.58 1xrhB1 LEU 173 H -0.01 0.71 0.27 -0.55 8.37 8.79 1xrhB1 LEU 173 HA 0.08 0.13 0.86 -0.75 4.35 4.67 1xrhB1 LEU 173 HB2 -0.04 0.02 0.01 -0.04 1.64 1.59 1xrhB1 LEU 173 HB3 0.08 -0.09 0.15 -0.04 1.64 1.74 1xrhB1 LEU 173 HG 0.06 -0.03 -0.03 -0.04 1.64 1.60 1xrhB1 LEU 173 HD13 0.21 -0.00 -0.11 -0.04 0.93 0.99 1xrhB1 LEU 173 HD23 -0.14 0.00 -0.02 -0.04 0.89 0.69 1xrhB1 THR 174 H 0.18 0.26 0.15 -0.55 8.28 8.32 1xrhB1 THR 174 HA 0.13 0.33 1.22 -0.75 4.39 5.32 1xrhB1 THR 174 HB 0.10 -0.06 0.04 -0.04 4.32 4.37 1xrhB1 THR 174 HG23 0.09 -0.01 -0.20 -0.04 1.22 1.05 1xrhB1 PHE 175 H 0.32 0.84 0.35 -0.55 8.34 9.30 1xrhB1 PHE 175 HA 0.09 0.08 0.87 -0.75 4.62 4.91 1xrhB1 PHE 175 HB2 0.15 -0.00 -0.15 -0.04 3.15 3.11 1xrhB1 PHE 175 HB3 0.23 0.02 0.09 -0.04 3.06 3.36 1xrhB1 PHE 175 HD2 0.04 -0.05 -0.01 -0.04 7.28 7.23 1xrhB1 PHE 175 HE2 0.01 0.00 -0.03 -0.04 7.38 7.31 1xrhB1 PHE 175 HZ 0.01 0.03 -0.06 -0.04 7.32 7.26 1xrhB1 ASP 176 H -0.23 0.29 0.11 -0.55 8.40 8.02 1xrhB1 ASP 176 HA -0.28 0.30 0.83 -0.75 4.63 4.72 1xrhB1 ASP 176 HB2 -0.05 -0.05 -0.17 -0.04 2.71 2.40 1xrhB1 ASP 176 HB3 -0.10 0.01 0.07 -0.04 2.70 2.64 1xrhB1 ALA 178 HA -0.01 0.03 0.25 -0.75 4.34 3.87 1xrhB1 ALA 178 HB3 0.01 -0.02 0.06 -0.04 1.41 1.42 1xrhB1 THR 179 H 0.02 0.50 0.06 -0.55 8.28 8.31 1xrhB1 THR 179 HA 0.03 0.18 0.77 -0.75 4.39 4.62 1xrhB1 THR 179 HB 0.05 -0.02 0.15 -0.04 4.32 4.46 1xrhB1 THR 179 HG23 0.01 -0.02 0.03 -0.04 1.22 1.20 1xrhB1 THR 180 H 0.03 0.11 -0.28 -0.55 8.28 7.60 1xrhB1 THR 180 HA 0.06 0.05 1.02 -0.75 4.39 4.78 1xrhB1 THR 180 HB 0.04 0.04 0.16 -0.04 4.32 4.52 1xrhB1 THR 180 HG23 0.08 -0.01 -0.20 -0.04 1.22 1.05 1xrhB1 VAL 181 H 0.05 0.41 0.09 -0.55 8.24 8.24 1xrhB1 VAL 181 HA 0.02 0.01 0.41 -0.75 4.13 3.81 1xrhB1 VAL 181 HB 0.06 0.03 0.12 -0.04 2.12 2.29 1xrhB1 VAL 181 HG13 0.12 -0.04 -0.20 -0.04 0.97 0.81 1xrhB1 VAL 181 HG23 0.10 0.03 -0.07 -0.04 0.95 0.97 1xrhB1 GLN 182 H -0.12 0.21 -0.01 -0.55 8.47 8.01 1xrhB1 GLN 182 HA -0.35 0.18 0.73 -0.75 4.36 4.17 1xrhB1 GLN 182 HB2 -1.40 -0.00 -0.12 -0.04 2.15 0.59 1xrhB1 GLN 182 HB3 -0.66 0.00 -0.08 -0.04 2.02 1.24 1xrhB1 GLN 182 HG2 -2.63 0.01 -0.02 -0.04 2.40 -0.28 1xrhB1 GLN 182 HG3 -0.74 0.03 0.06 -0.04 2.39 1.70 1xrhB1 GLN 182 HE21 -0.32 0.02 0.07 -0.04 6.97 6.70 1xrhB1 GLN 182 HE22 -1.09 -0.02 0.01 -0.04 7.69 6.55 1xrhB1 ALA 183 H -0.27 0.12 0.13 -0.55 8.40 7.83 1xrhB1 ALA 183 HA 0.01 0.20 0.69 -0.75 4.34 4.48 1xrhB1 ALA 183 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1xrhB1 TRP 184 H 0.22 0.25 0.12 -0.55 7.97 8.01 1xrhB1 TRP 184 HA -0.05 0.09 0.27 -0.75 4.62 4.18 1xrhB1 TRP 184 HB2 -0.05 0.10 0.08 -0.04 3.23 3.31 1xrhB1 TRP 184 HB3 -0.07 -0.03 0.08 -0.04 3.23 3.17 1xrhB1 TRP 184 HD1 -0.05 -0.05 -0.23 -0.04 7.22 6.84 1xrhB1 TRP 184 HE1 -0.00 0.02 -0.09 -0.04 10.20 10.09 1xrhB1 TRP 184 HE3 -0.03 -0.06 -0.13 -0.04 7.59 7.33 1xrhB1 TRP 184 HZ2 -0.02 0.02 -0.09 -0.04 7.44 7.31 1xrhB1 TRP 184 HZ3 -0.06 -0.02 -0.44 -0.04 7.13 6.57 1xrhB1 TRP 184 HH2 -0.05 0.13 -0.20 -0.04 7.19 7.03 1xrhB1 GLY 185 H 0.11 0.09 -0.31 -0.55 8.43 7.77 1xrhB1 GLY 185 HA2 0.01 0.09 0.31 -0.51 4.01 3.92 1xrhB1 GLY 185 HA3 0.00 0.04 0.26 -0.51 4.01 3.80 1xrhB1 LYS 186 H -0.12 0.39 -0.28 -0.55 8.42 7.85 1xrhB1 LYS 186 HA -0.05 0.01 0.41 -0.75 4.32 3.94 1xrhB1 LYS 186 HB2 -0.41 0.18 0.10 -0.04 1.87 1.69 1xrhB1 LYS 186 HB3 -0.29 0.03 0.01 -0.04 1.79 1.49 1xrhB1 LYS 186 HG2 -0.18 -0.09 0.09 -0.04 1.46 1.24 1xrhB1 LYS 186 HG3 -0.43 -0.00 0.09 -0.04 1.46 1.07 1xrhB1 LYS 186 HD2 -0.03 0.05 0.05 -0.04 1.69 1.73 1xrhB1 LYS 186 HD3 -0.04 -0.04 0.00 -0.04 1.68 1.56 1xrhB1 LYS 186 HE2 -0.05 -0.05 0.02 -0.04 2.99 2.87 1xrhB1 LYS 186 HE3 -0.07 0.05 0.04 -0.04 2.99 2.97 1xrhB1 VAL 187 H -0.25 0.33 -0.21 -0.55 8.24 7.56 1xrhB1 VAL 187 HA -0.03 0.05 0.35 -0.75 4.13 3.74 1xrhB1 VAL 187 HB -0.94 0.14 0.05 -0.04 2.12 1.32 1xrhB1 VAL 187 HG13 -0.51 -0.00 -0.14 -0.04 0.97 0.27 1xrhB1 VAL 187 HG23 -0.08 -0.02 -0.13 -0.04 0.95 0.68 1xrhB1 LEU 188 H -0.39 0.35 -0.24 -0.55 8.37 7.54 1xrhB1 LEU 188 HA -0.31 0.12 0.45 -0.75 4.35 3.86 1xrhB1 LEU 188 HB2 -0.13 0.12 0.14 -0.04 1.64 1.74 1xrhB1 LEU 188 HB3 -0.09 -0.04 0.00 -0.04 1.64 1.47 1xrhB1 LEU 188 HG -0.65 0.06 -0.07 -0.04 1.64 0.94 1xrhB1 LEU 188 HD13 0.26 -0.02 -0.06 -0.04 0.93 1.08 1xrhB1 LEU 188 HD23 -0.10 0.02 -0.08 -0.04 0.89 0.69 1xrhB1 ASP 189 H -0.09 0.45 -0.09 -0.55 8.40 8.12 1xrhB1 ASP 189 HA -0.04 -0.02 0.41 -0.75 4.63 4.23 1xrhB1 ASP 189 HB2 0.01 0.17 0.16 -0.04 2.71 3.01 1xrhB1 ASP 189 HB3 0.01 -0.03 -0.02 -0.04 2.70 2.62 1xrhB1 ALA 190 H -0.04 0.40 -0.24 -0.55 8.40 7.98 1xrhB1 ALA 190 HA -0.02 0.06 0.42 -0.75 4.34 4.05 1xrhB1 ALA 190 HB3 -0.03 0.02 -0.04 -0.04 1.41 1.31 1xrhB1 ARG 191 H -0.20 0.07 -0.87 -0.55 8.46 6.90 1xrhB1 ARG 191 HA -0.72 -0.03 0.33 -0.75 4.34 3.17 1xrhB1 ARG 191 HB2 -0.38 0.06 0.21 -0.04 1.90 1.75 1xrhB1 ARG 191 HB3 -0.25 -0.03 0.03 -0.04 1.80 1.51 1xrhB1 ARG 191 HG2 -0.49 -0.08 -0.05 -0.04 1.67 1.01 1xrhB1 ARG 191 HG3 -2.14 -0.05 -0.04 -0.04 1.67 -0.61 1xrhB1 ARG 191 HD2 -0.81 -0.05 -0.27 -0.04 3.22 2.05 1xrhB1 ARG 191 HD3 -0.55 0.11 -0.17 -0.04 3.22 2.57 1xrhB1 SER 192 H -0.07 0.33 -0.15 -0.55 8.46 8.02 1xrhB1 SER 192 HA 0.03 -0.07 0.29 -0.75 4.49 3.98 1xrhB1 SER 192 HB2 -0.00 0.16 0.30 -0.04 3.95 4.36 1xrhB1 SER 192 HB3 0.01 -0.12 0.04 -0.04 3.93 3.83 1xrhB1 ARG 193 H 0.01 0.26 0.07 -0.55 8.46 8.25 1xrhB1 ARG 193 HA 0.03 -0.07 0.49 -0.75 4.34 4.05 1xrhB1 ARG 193 HB2 0.01 0.06 0.07 -0.04 1.90 2.00 1xrhB1 ARG 193 HB3 0.02 -0.07 0.10 -0.04 1.80 1.80 1xrhB1 ARG 193 HG2 0.01 -0.09 0.09 -0.04 1.67 1.64 1xrhB1 ARG 193 HG3 0.01 0.30 0.19 -0.04 1.67 2.13 1xrhB1 ARG 193 HD2 0.01 0.05 0.02 -0.04 3.22 3.26 1xrhB1 ARG 193 HD3 0.01 -0.05 0.03 -0.04 3.22 3.17 1xrhB1 ASN 194 H 0.06 0.01 0.13 -0.55 8.53 8.18 1xrhB1 ASN 194 HA 0.21 0.16 0.14 -0.75 4.76 4.51 1xrhB1 ASN 194 HB2 0.04 -0.05 0.15 -0.04 2.88 2.98 1xrhB1 ASN 194 HB3 0.03 -0.03 0.09 -0.04 2.79 2.84 1xrhB1 ASN 194 HD21 0.01 -0.07 0.05 -0.04 7.03 6.97 1xrhB1 ASN 194 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 1xrhB1 SER 196 HA -0.05 0.04 0.48 -0.75 4.49 4.20 1xrhB1 SER 196 HB2 -0.09 -0.02 0.18 -0.04 3.95 3.98 1xrhB1 SER 196 HB3 -0.04 -0.05 0.16 -0.04 3.93 3.96 1xrhB1 ILE 197 H -0.17 0.56 0.32 -0.55 8.25 8.42 1xrhB1 ILE 197 HA -0.50 0.21 1.00 -0.75 4.18 4.13 1xrhB1 ILE 197 HB -0.92 -0.04 0.03 -0.04 1.89 0.92 1xrhB1 ILE 197 HG12 -0.10 -0.04 -0.22 -0.04 1.49 1.10 1xrhB1 ILE 197 HG13 -0.16 0.14 -0.16 -0.04 1.21 0.99 1xrhB1 ILE 197 HG23 -0.19 0.00 -0.24 -0.04 0.93 0.46 1xrhB1 ILE 197 HD13 -0.07 0.00 -0.26 -0.04 0.88 0.51 1xrhB1 PRO 198 HA -0.29 0.03 0.46 -0.51 4.44 4.13 1xrhB1 PRO 198 HB2 -0.87 -0.12 0.10 -0.04 2.28 1.35 1xrhB1 PRO 198 HB3 -0.25 0.04 0.12 -0.04 2.02 1.89 1xrhB1 PRO 198 HG2 -0.60 0.05 0.10 -0.04 2.03 1.54 1xrhB1 PRO 198 HG3 -0.38 0.07 0.10 -0.04 2.03 1.78 1xrhB1 PRO 198 HD2 -2.68 0.08 0.22 -0.04 3.68 1.27 1xrhB1 PRO 198 HD3 -0.86 0.25 0.25 -0.04 3.65 3.24 1xrhB1 ASP 199 H -0.12 0.13 0.16 -0.55 8.40 8.01 1xrhB1 ASP 199 HA -0.05 0.33 0.33 -0.75 4.63 4.48 1xrhB1 ASP 199 HB2 -0.01 0.02 0.07 -0.04 2.71 2.75 1xrhB1 ASP 199 HB3 -0.04 0.00 0.03 -0.04 2.70 2.65 1xrhB1 THR 200 H -0.02 -0.02 -0.68 -0.55 8.28 7.02 1xrhB1 THR 200 HA 0.11 0.29 1.01 -0.75 4.39 5.05 1xrhB1 THR 200 HB 0.19 0.02 0.01 -0.04 4.32 4.49 1xrhB1 THR 200 HG23 0.08 -0.01 -0.08 -0.04 1.22 1.18 1xrhB1 TRP 201 H 0.29 0.22 -0.05 -0.55 7.97 7.89 1xrhB1 TRP 201 HA 0.04 -0.01 0.38 -0.75 4.62 4.27 1xrhB1 TRP 201 HB2 -0.01 0.15 0.11 -0.04 3.23 3.44 1xrhB1 TRP 201 HB3 -0.01 -0.03 -0.08 -0.04 3.23 3.07 1xrhB1 TRP 201 HD1 0.02 -0.12 -0.13 -0.04 7.22 6.96 1xrhB1 TRP 201 HE1 0.02 0.01 -0.01 -0.04 10.20 10.17 1xrhB1 TRP 201 HE3 -0.07 0.02 -0.13 -0.04 7.59 7.36 1xrhB1 TRP 201 HZ2 0.00 -0.00 0.03 -0.04 7.44 7.43 1xrhB1 TRP 201 HZ3 -0.07 0.10 -0.16 -0.04 7.13 6.96 1xrhB1 TRP 201 HH2 -0.02 0.01 0.02 -0.04 7.19 7.16 1xrhB1 ALA 202 H 0.22 0.22 -0.06 -0.55 8.40 8.24 1xrhB1 ALA 202 HA 0.16 0.13 0.93 -0.75 4.34 4.81 1xrhB1 ALA 202 HB3 0.14 0.03 -0.15 -0.04 1.41 1.39 1xrhB1 VAL 203 H 0.14 0.69 0.21 -0.55 8.24 8.72 1xrhB1 VAL 203 HA 0.08 0.12 0.51 -0.75 4.13 4.08 1xrhB1 VAL 203 HB 0.10 0.00 -0.21 -0.04 2.12 1.97 1xrhB1 VAL 203 HG13 0.11 0.05 -0.19 -0.04 0.97 0.90 1xrhB1 VAL 203 HG23 0.05 -0.05 -0.60 -0.04 0.95 0.32 1xrhB1 ASP 204 H 0.06 0.48 0.06 -0.55 8.40 8.45 1xrhB1 ASP 204 HA 0.13 0.30 0.87 -0.75 4.63 5.17 1xrhB1 ASP 204 HB2 0.05 -0.06 0.25 -0.04 2.71 2.91 1xrhB1 ASP 204 HB3 0.05 0.08 0.05 -0.04 2.70 2.83 1xrhB1 LYS 205 H 0.05 0.25 0.17 -0.55 8.42 8.34 1xrhB1 LYS 205 HA -0.35 0.16 0.36 -0.75 4.32 3.74 1xrhB1 LYS 205 HB2 -0.14 0.02 0.04 -0.04 1.87 1.76 1xrhB1 LYS 205 HB3 -0.10 0.07 0.12 -0.04 1.79 1.84 1xrhB1 LYS 205 HG2 -0.00 -0.18 0.13 -0.04 1.46 1.37 1xrhB1 LYS 205 HG3 -0.02 -0.00 0.00 -0.04 1.46 1.39 1xrhB1 LYS 205 HD2 0.03 -0.03 0.05 -0.04 1.69 1.69 1xrhB1 LYS 205 HD3 0.03 0.02 0.04 -0.04 1.68 1.73 1xrhB1 LYS 205 HE2 0.09 -0.14 0.14 -0.04 2.99 3.04 1xrhB1 LYS 205 HE3 0.07 0.02 0.14 -0.04 2.99 3.19 1xrhB1 ASN 206 H -0.01 -0.04 -0.29 -0.55 8.53 7.65 1xrhB1 ASN 206 HA -0.04 0.24 0.80 -0.75 4.76 5.00 1xrhB1 ASN 206 HB2 -0.01 -0.07 0.05 -0.04 2.88 2.81 1xrhB1 ASN 206 HB3 -0.02 0.03 0.07 -0.04 2.79 2.83 1xrhB1 ASN 206 HD21 -0.01 0.00 -0.01 -0.04 7.03 6.97 1xrhB1 ASN 206 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 1xrhB1 GLY 207 H 0.01 0.39 -0.35 -0.55 8.43 7.94 1xrhB1 GLY 207 HA2 0.03 0.11 0.25 -0.51 4.01 3.89 1xrhB1 GLY 207 HA3 -0.01 0.19 0.64 -0.51 4.01 4.32 1xrhB1 VAL 208 H 0.01 -0.08 -0.12 -0.55 8.24 7.50 1xrhB1 VAL 208 HA 0.01 0.22 0.67 -0.75 4.13 4.27 1xrhB1 VAL 208 HB 0.01 -0.12 0.09 -0.04 2.12 2.06 1xrhB1 VAL 208 HG13 0.01 0.06 -0.03 -0.04 0.97 0.97 1xrhB1 VAL 208 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.78 1xrhB1 PRO 209 HA 0.05 0.23 0.55 -0.51 4.44 4.76 1xrhB1 PRO 209 HB2 0.03 0.02 0.06 -0.04 2.28 2.35 1xrhB1 PRO 209 HB3 0.06 0.10 0.09 -0.04 2.02 2.23 1xrhB1 PRO 209 HG2 0.02 -0.06 0.10 -0.04 2.03 2.05 1xrhB1 PRO 209 HG3 0.04 0.03 0.10 -0.04 2.03 2.16 1xrhB1 PRO 209 HD2 0.01 0.04 0.29 -0.04 3.68 3.98 1xrhB1 PRO 209 HD3 0.03 0.23 0.13 -0.04 3.65 4.00 1xrhB1 THR 210 H 0.03 0.52 0.26 -0.55 8.28 8.55 1xrhB1 THR 210 HA 0.00 0.10 0.67 -0.75 4.39 4.41 1xrhB1 THR 210 HB 0.03 0.14 -0.14 -0.04 4.32 4.30 1xrhB1 THR 210 HG23 0.04 0.02 -0.42 -0.04 1.22 0.82 1xrhB1 THR 211 H -0.02 0.09 0.16 -0.55 8.28 7.97 1xrhB1 THR 211 HA -0.11 0.46 0.75 -0.75 4.39 4.74 1xrhB1 THR 211 HB -0.04 -0.06 0.09 -0.04 4.32 4.27 1xrhB1 THR 211 HG23 -0.08 0.00 0.05 -0.04 1.22 1.15 1xrhB1 ASP 212 H -0.00 -0.03 -0.00 -0.55 8.40 7.82 1xrhB1 ASP 212 HA 0.03 0.30 0.74 -0.75 4.63 4.94 1xrhB1 ASP 212 HB2 0.03 0.02 0.11 -0.04 2.71 2.82 1xrhB1 ASP 212 HB3 0.05 -0.04 0.18 -0.04 2.70 2.85 1xrhB1 PRO 213 HA -0.11 0.03 0.26 -0.51 4.44 4.10 1xrhB1 PRO 213 HB2 -0.32 0.16 -0.15 -0.04 2.28 1.93 1xrhB1 PRO 213 HB3 -0.13 -0.02 -0.07 -0.04 2.02 1.75 1xrhB1 PRO 213 HG2 -0.20 0.03 -0.12 -0.04 2.03 1.70 1xrhB1 PRO 213 HG3 -0.10 0.27 -0.25 -0.04 2.03 1.91 1xrhB1 PRO 213 HD2 0.05 0.08 0.31 -0.04 3.68 4.07 1xrhB1 PRO 213 HD3 -0.06 0.25 0.15 -0.04 3.65 3.95 1xrhB1 PHE 214 H 0.12 0.06 -0.44 -0.55 8.34 7.52 1xrhB1 PHE 214 HA -0.01 0.19 0.56 -0.75 4.62 4.61 1xrhB1 PHE 214 HB2 -0.01 -0.07 0.01 -0.04 3.15 3.04 1xrhB1 PHE 214 HB3 0.00 -0.01 0.01 -0.04 3.06 3.03 1xrhB1 PHE 214 HD2 -0.01 -0.03 0.02 -0.04 7.28 7.22 1xrhB1 PHE 214 HE2 -0.01 0.04 0.01 -0.04 7.38 7.38 1xrhB1 PHE 214 HZ -0.02 0.24 0.05 -0.04 7.32 7.56 1xrhB1 ALA 215 H 0.08 0.38 -0.33 -0.55 8.40 7.98 1xrhB1 ALA 215 HA 0.10 0.14 0.62 -0.75 4.34 4.44 1xrhB1 ALA 215 HB3 0.06 -0.03 0.07 -0.04 1.41 1.47 1xrhB1 VAL 216 H 0.02 0.11 -0.50 -0.55 8.24 7.33 1xrhB1 VAL 216 HA 0.10 0.09 0.23 -0.75 4.13 3.79 1xrhB1 VAL 216 HB -0.11 0.20 -0.04 -0.04 2.12 2.12 1xrhB1 VAL 216 HG13 0.05 -0.01 -0.32 -0.04 0.97 0.65 1xrhB1 VAL 216 HG23 -0.02 -0.01 -0.17 -0.04 0.95 0.70 1xrhB1 HIS 217 H 0.22 0.68 0.38 -0.55 8.41 9.15 1xrhB1 HIS 217 HA 0.19 0.20 0.91 -0.75 4.63 5.18 1xrhB1 HIS 217 HB2 0.08 -0.09 -0.15 -0.04 3.26 3.07 1xrhB1 HIS 217 HB3 0.09 0.07 -0.45 -0.04 3.20 2.86 1xrhB1 HIS 217 HD2 0.05 0.05 -0.34 -0.04 6.97 6.68 1xrhB1 HIS 217 HE1 0.02 -0.03 0.02 -0.04 7.75 7.72 1xrhB1 ALA 218 H 0.21 0.29 0.21 -0.55 8.40 8.56 1xrhB1 ALA 218 HA 0.13 0.12 0.60 -0.75 4.34 4.43 1xrhB1 ALA 218 HB3 0.09 0.04 -0.21 -0.04 1.41 1.29 1xrhB1 LEU 219 H 0.16 0.22 0.15 -0.55 8.37 8.36 1xrhB1 LEU 219 HA 0.18 0.09 0.71 -0.75 4.35 4.58 1xrhB1 LEU 219 HB2 0.13 0.05 0.02 -0.04 1.64 1.81 1xrhB1 LEU 219 HB3 0.12 0.09 0.16 -0.04 1.64 1.96 1xrhB1 LEU 219 HG 0.38 -0.01 -0.03 -0.04 1.64 1.94 1xrhB1 LEU 219 HD13 0.15 0.01 0.03 -0.04 0.93 1.08 1xrhB1 LEU 219 HD23 0.18 -0.02 -0.23 -0.04 0.89 0.78 1xrhB1 LEU 220 H 0.13 0.51 0.39 -0.55 8.37 8.85 1xrhB1 LEU 220 HA 0.11 0.21 0.89 -0.75 4.35 4.80 1xrhB1 LEU 220 HB2 0.14 0.15 0.09 -0.04 1.64 1.98 1xrhB1 LEU 220 HB3 0.13 0.02 0.02 -0.04 1.64 1.77 1xrhB1 LEU 220 HG 0.12 -0.14 -0.34 -0.04 1.64 1.24 1xrhB1 LEU 220 HD13 0.12 0.02 -0.24 -0.04 0.93 0.79 1xrhB1 LEU 220 HD23 0.09 0.01 -0.02 -0.04 0.89 0.94 1xrhB1 PRO 221 HA 0.11 0.16 0.56 -0.51 4.44 4.76 1xrhB1 PRO 221 HB2 0.16 0.02 -0.05 -0.04 2.28 2.37 1xrhB1 PRO 221 HB3 0.18 0.10 -0.04 -0.04 2.02 2.21 1xrhB1 PRO 221 HG2 0.18 -0.16 0.09 -0.04 2.03 2.11 1xrhB1 PRO 221 HG3 0.14 0.01 -0.04 -0.04 2.03 2.10 1xrhB1 PRO 221 HD2 0.13 0.02 0.22 -0.04 3.68 4.01 1xrhB1 PRO 221 HD3 0.11 0.40 0.14 -0.04 3.65 4.25 1xrhB1 ALA 222 H 0.07 0.90 0.39 -0.55 8.40 9.22 1xrhB1 ALA 222 HA 0.07 -0.04 0.44 -0.75 4.34 4.06 1xrhB1 ALA 222 HB3 0.05 0.04 -0.23 -0.04 1.41 1.23 1xrhB1 ALA 223 H 0.05 0.14 0.17 -0.55 8.40 8.21 1xrhB1 ALA 223 HA 0.02 0.02 0.34 -0.75 4.34 3.98 1xrhB1 ALA 223 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 1xrhB1 GLY 224 H 0.06 0.26 -0.25 -0.55 8.43 7.95 1xrhB1 GLY 224 HA2 0.11 0.12 0.27 -0.51 4.01 4.00 1xrhB1 GLY 224 HA3 -0.22 0.02 0.32 -0.51 4.01 3.62 1xrhB1 PRO 225 HA 0.06 0.00 0.42 -0.51 4.44 4.40 1xrhB1 PRO 225 HB2 -0.16 0.05 0.06 -0.04 2.28 2.19 1xrhB1 PRO 225 HB3 -0.13 0.02 0.13 -0.04 2.02 2.00 1xrhB1 PRO 225 HG2 -0.46 0.03 0.09 -0.04 2.03 1.66 1xrhB1 PRO 225 HG3 -1.66 0.01 0.12 -0.04 2.03 0.46 1xrhB1 PRO 225 HD2 -0.34 0.21 0.19 -0.04 3.68 3.71 1xrhB1 PRO 225 HD3 -0.93 0.04 0.19 -0.04 3.65 2.90 1xrhB1 LYS 226 H -0.08 0.48 -0.15 -0.55 8.42 8.12 1xrhB1 LYS 226 HA -0.02 0.03 0.50 -0.75 4.32 4.07 1xrhB1 LYS 226 HB2 -0.01 0.09 0.11 -0.04 1.87 2.02 1xrhB1 LYS 226 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.73 1xrhB1 LYS 226 HG2 -0.03 -0.05 0.02 -0.04 1.46 1.35 1xrhB1 LYS 226 HG3 -0.05 0.06 0.11 -0.04 1.46 1.54 1xrhB1 LYS 226 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 1xrhB1 LYS 226 HD3 -0.02 -0.00 0.00 -0.04 1.68 1.62 1xrhB1 LYS 226 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 1xrhB1 LYS 226 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.92 1xrhB1 GLY 227 H 0.04 0.51 -0.15 -0.55 8.43 8.28 1xrhB1 GLY 227 HA2 0.05 -0.03 0.36 -0.51 4.01 3.88 1xrhB1 GLY 227 HA3 0.08 0.12 0.34 -0.51 4.01 4.03 1xrhB1 TYR 228 H 0.21 0.41 -0.31 -0.55 8.29 8.05 1xrhB1 TYR 228 HA 0.10 0.03 0.37 -0.75 4.56 4.31 1xrhB1 TYR 228 HB2 0.15 -0.02 0.05 -0.04 3.06 3.20 1xrhB1 TYR 228 HB3 0.06 0.09 0.09 -0.04 2.98 3.18 1xrhB1 TYR 228 HD2 0.19 0.05 0.06 -0.04 7.15 7.41 1xrhB1 TYR 228 HE2 0.18 0.01 0.02 -0.04 6.85 7.03 1xrhB1 GLY 229 H 0.02 0.48 -0.13 -0.55 8.43 8.25 1xrhB1 GLY 229 HA2 -0.29 -0.06 0.47 -0.51 4.01 3.62 1xrhB1 GLY 229 HA3 -0.12 -0.02 0.34 -0.51 4.01 3.70 1xrhB1 LEU 230 H -0.02 0.53 -0.19 -0.55 8.37 8.14 1xrhB1 LEU 230 HA -0.05 -0.01 0.29 -0.75 4.35 3.82 1xrhB1 LEU 230 HB2 0.00 0.14 0.14 -0.04 1.64 1.88 1xrhB1 LEU 230 HB3 -0.01 -0.01 0.10 -0.04 1.64 1.67 1xrhB1 LEU 230 HG -0.01 0.05 -0.02 -0.04 1.64 1.62 1xrhB1 LEU 230 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 1xrhB1 LEU 230 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 1xrhB1 ILE 234 HA -0.03 -0.08 0.28 -0.75 4.18 3.59 1xrhB1 ILE 234 HB -0.06 -0.02 -0.52 -0.04 1.89 1.26 1xrhB1 ILE 234 HG12 -0.01 -0.05 -0.08 -0.04 1.49 1.31 1xrhB1 ILE 234 HG13 -0.03 0.03 0.17 -0.04 1.21 1.34 1xrhB1 ILE 234 HG23 -0.01 0.00 -0.28 -0.04 0.93 0.61 1xrhB1 ILE 234 HD13 -0.01 0.01 -0.23 -0.04 0.88 0.60 1xrhB1 ASP 235 H -0.15 0.33 0.24 -0.55 8.40 8.27 1xrhB1 ASP 235 HA 0.03 0.11 0.45 -0.75 4.63 4.46 1xrhB1 ASP 235 HB2 -0.05 0.08 0.20 -0.04 2.71 2.90 1xrhB1 ASP 235 HB3 0.01 0.04 0.17 -0.04 2.70 2.88 1xrhB1 VAL 236 H -0.05 0.28 -0.04 -0.55 8.24 7.88 1xrhB1 VAL 236 HA -0.03 -0.03 0.51 -0.75 4.13 3.82 1xrhB1 VAL 236 HB -0.04 0.10 0.10 -0.04 2.12 2.24 1xrhB1 VAL 236 HG13 -0.04 0.01 -0.12 -0.04 0.97 0.77 1xrhB1 VAL 236 HG23 -0.03 0.01 0.05 -0.04 0.95 0.93 1xrhB1 LEU 237 H -0.03 0.20 -0.25 -0.55 8.37 7.75 1xrhB1 LEU 237 HA -0.02 0.05 0.33 -0.75 4.35 3.96 1xrhB1 LEU 237 HB2 -0.02 0.12 0.03 -0.04 1.64 1.73 1xrhB1 LEU 237 HB3 -0.02 0.01 -0.03 -0.04 1.64 1.56 1xrhB1 LEU 237 HG -0.03 -0.05 -0.02 -0.04 1.64 1.50 1xrhB1 LEU 237 HD13 -0.01 0.02 -0.03 -0.04 0.93 0.87 1xrhB1 LEU 237 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 1xrhB1 SER 238 H -0.01 0.52 -0.19 -0.55 8.46 8.23 1xrhB1 SER 238 HA -0.04 0.25 0.91 -0.75 4.49 4.86 1xrhB1 SER 238 HB2 -0.04 -0.11 -0.27 -0.04 3.95 3.49 1xrhB1 SER 238 HB3 -0.03 -0.04 -0.09 -0.04 3.93 3.72 1xrhB1 GLY 239 H 0.01 0.19 -0.28 -0.55 8.43 7.80 1xrhB1 GLY 239 HA2 0.04 0.19 0.91 -0.51 4.01 4.64 1xrhB1 GLY 239 HA3 0.08 0.09 0.37 -0.51 4.01 4.04 1xrhB1 VAL 240 H 0.01 0.33 0.23 -0.55 8.24 8.25 1xrhB1 VAL 240 HA -0.06 0.10 0.39 -0.75 4.13 3.81 1xrhB1 VAL 240 HB -0.11 0.05 0.20 -0.04 2.12 2.22 1xrhB1 VAL 240 HG13 -0.21 0.00 -0.04 -0.04 0.97 0.68 1xrhB1 VAL 240 HG23 -0.43 0.02 0.04 -0.04 0.95 0.53 1xrhB1 LEU 241 H -0.03 0.50 -0.11 -0.55 8.37 8.18 1xrhB1 LEU 241 HA -0.03 0.00 0.37 -0.75 4.35 3.94 1xrhB1 LEU 241 HB2 -0.03 -0.02 0.06 -0.04 1.64 1.61 1xrhB1 LEU 241 HB3 -0.03 0.10 -0.08 -0.04 1.64 1.59 1xrhB1 LEU 241 HG -0.03 0.00 -0.23 -0.04 1.64 1.35 1xrhB1 LEU 241 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.88 1xrhB1 LEU 241 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.82 1xrhB1 LEU 242 H -0.01 0.20 -0.68 -0.55 8.37 7.33 1xrhB1 LEU 242 HA -0.02 0.15 0.77 -0.75 4.35 4.50 1xrhB1 LEU 242 HB2 -0.01 0.10 -0.05 -0.04 1.64 1.64 1xrhB1 LEU 242 HB3 -0.03 -0.08 0.08 -0.04 1.64 1.57 1xrhB1 LEU 242 HG -0.04 -0.03 -0.30 -0.04 1.64 1.24 1xrhB1 LEU 242 HD13 -0.07 0.05 -0.02 -0.04 0.93 0.84 1xrhB1 LEU 242 HD23 -0.06 0.01 -0.15 -0.04 0.89 0.65 1xrhB1 GLY 243 H 0.00 0.45 -0.33 -0.55 8.43 8.00 1xrhB1 GLY 243 HA2 0.03 -0.01 0.28 -0.51 4.01 3.81 1xrhB1 GLY 243 HA3 0.03 -0.02 0.40 -0.51 4.01 3.91 1xrhB1 LEU 244 H 0.05 0.33 -0.28 -0.55 8.37 7.92 1xrhB1 LEU 244 HA 0.05 0.14 0.65 -0.75 4.35 4.44 1xrhB1 LEU 244 HB2 0.05 -0.06 0.08 -0.04 1.64 1.66 1xrhB1 LEU 244 HB3 0.03 0.14 0.17 -0.04 1.64 1.94 1xrhB1 LEU 244 HG 0.01 0.10 -0.25 -0.04 1.64 1.46 1xrhB1 LEU 244 HD13 -0.01 0.01 0.05 -0.04 0.93 0.93 1xrhB1 LEU 244 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 1xrhB1 PRO 245 HA 0.01 -0.00 0.40 -0.51 4.44 4.34 1xrhB1 PRO 245 HB2 -0.03 -0.03 -0.19 -0.04 2.28 1.99 1xrhB1 PRO 245 HB3 -0.07 0.09 -0.09 -0.04 2.02 1.90 1xrhB1 PRO 245 HG2 -0.01 0.07 0.07 -0.04 2.03 2.13 1xrhB1 PRO 245 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 1xrhB1 PRO 245 HD2 0.02 0.24 0.25 -0.04 3.68 4.15 1xrhB1 PRO 245 HD3 0.03 0.12 0.18 -0.04 3.65 3.94 1xrhB1 PHE 246 H -0.46 0.15 0.14 -0.55 8.34 7.63 1xrhB1 PHE 246 HA 0.01 0.21 0.76 -0.75 4.62 4.85 1xrhB1 PHE 246 HB2 0.08 -0.10 0.11 -0.04 3.15 3.20 1xrhB1 PHE 246 HB3 0.03 0.15 -0.30 -0.04 3.06 2.90 1xrhB1 PHE 246 HD2 0.09 0.10 -0.12 -0.04 7.28 7.30 1xrhB1 PHE 246 HE2 0.09 0.01 -0.04 -0.04 7.38 7.39 1xrhB1 PHE 246 HZ 0.06 -0.01 -0.03 -0.04 7.32 7.30 1xrhB1 GLY 247 H 0.28 0.11 0.16 -0.55 8.43 8.43 1xrhB1 GLY 247 HA2 -0.17 0.06 0.35 -0.51 4.01 3.74 1xrhB1 GLY 247 HA3 -0.55 -0.02 0.40 -0.51 4.01 3.32 1xrhB1 ARG 248 H -1.11 0.04 0.24 -0.55 8.46 7.08 1xrhB1 ARG 248 HA -0.34 0.26 0.57 -0.75 4.34 4.07 1xrhB1 ARG 248 HB2 -0.21 0.01 0.16 -0.04 1.90 1.81 1xrhB1 ARG 248 HB3 -0.43 0.06 0.17 -0.04 1.80 1.57 1xrhB1 ARG 248 HG2 -0.44 -0.10 0.15 -0.04 1.67 1.24 1xrhB1 ARG 248 HG3 -0.24 0.01 -0.09 -0.04 1.67 1.31 1xrhB1 ARG 248 HD2 -0.07 -0.01 0.02 -0.04 3.22 3.12 1xrhB1 ARG 248 HD3 -0.00 0.11 0.08 -0.04 3.22 3.36 1xrhB1 GLN 249 H -0.42 0.40 -0.33 -0.55 8.47 7.57 1xrhB1 GLN 249 HA -0.18 0.06 0.49 -0.75 4.36 3.98 1xrhB1 GLN 249 HB2 -0.34 -0.07 0.02 -0.04 2.15 1.72 1xrhB1 GLN 249 HB3 -0.19 -0.04 0.07 -0.04 2.02 1.82 1xrhB1 GLN 249 HG2 -0.25 -0.01 0.02 -0.04 2.40 2.11 1xrhB1 GLN 249 HG3 -0.50 -0.00 0.08 -0.04 2.39 1.93 1xrhB1 GLN 249 HE21 -0.14 -0.01 0.00 -0.04 6.97 6.78 1xrhB1 GLN 249 HE22 -0.22 -0.01 0.00 -0.04 7.69 7.42 1xrhB1 VAL 250 H -0.18 0.35 -0.50 -0.55 8.24 7.37 1xrhB1 VAL 250 HA -0.06 -0.02 0.27 -0.75 4.13 3.57 1xrhB1 VAL 250 HB -0.07 0.12 -0.01 -0.04 2.12 2.11 1xrhB1 VAL 250 HG13 -0.02 0.03 -0.21 -0.04 0.97 0.72 1xrhB1 VAL 250 HG23 -0.01 -0.02 -0.18 -0.04 0.95 0.69 1xrhB1 SER 251 H -0.04 0.11 0.13 -0.55 8.46 8.11 1xrhB1 SER 251 HA -0.06 0.09 0.46 -0.75 4.49 4.23 1xrhB1 SER 251 HB2 -0.02 -0.04 0.16 -0.04 3.95 4.01 1xrhB1 SER 251 HB3 -0.02 0.10 0.20 -0.04 3.93 4.17 1xrhB1 SER 252 H -0.07 0.13 0.12 -0.55 8.46 8.10 1xrhB1 SER 252 HA -0.15 0.21 0.90 -0.75 4.49 4.69 1xrhB1 SER 252 HB2 -0.21 0.06 0.02 -0.04 3.95 3.79 1xrhB1 SER 252 HB3 -0.13 0.03 0.02 -0.04 3.93 3.82 1xrhB1 TYR 254 HA 0.08 -0.05 0.28 -0.75 4.56 4.11 1xrhB1 TYR 254 HB2 -0.01 -0.01 -0.04 -0.04 3.06 2.95 1xrhB1 TYR 254 HB3 0.04 0.09 0.19 -0.04 2.98 3.26 1xrhB1 TYR 254 HD2 0.05 0.01 0.04 -0.04 7.15 7.21 1xrhB1 TYR 254 HE2 0.08 -0.02 -0.00 -0.04 6.85 6.87 1xrhB1 ASP 255 H 0.03 0.53 -0.38 -0.55 8.40 8.03 1xrhB1 ASP 255 HA 0.04 0.02 0.35 -0.75 4.63 4.29 1xrhB1 ASP 255 HB2 0.01 0.11 0.22 -0.04 2.71 3.01 1xrhB1 ASP 255 HB3 0.01 -0.02 -0.01 -0.04 2.70 2.64 1xrhB1 ASP 256 H 0.07 0.23 -0.14 -0.55 8.40 8.02 1xrhB1 ASP 256 HA 0.09 0.04 0.61 -0.75 4.63 4.61 1xrhB1 ASP 256 HB2 0.04 0.16 -0.25 -0.04 2.71 2.62 1xrhB1 ASP 256 HB3 0.04 0.06 0.05 -0.04 2.70 2.81 1xrhB1 LEU 257 H 0.10 0.20 0.02 -0.55 8.37 8.14 1xrhB1 LEU 257 HA -0.01 0.11 0.38 -0.75 4.35 4.08 1xrhB1 LEU 257 HB2 -0.00 -0.03 0.02 -0.04 1.64 1.59 1xrhB1 LEU 257 HB3 -0.17 0.06 -0.04 -0.04 1.64 1.45 1xrhB1 LEU 257 HG 0.00 -0.09 -0.16 -0.04 1.64 1.35 1xrhB1 LEU 257 HD13 0.01 0.00 -0.08 -0.04 0.93 0.83 1xrhB1 LEU 257 HD23 0.16 0.03 -0.13 -0.04 0.89 0.91 1xrhB1 HIS 258 H 0.18 -0.05 -0.48 -0.55 8.41 7.52 1xrhB1 HIS 258 HA -0.01 0.31 0.51 -0.75 4.63 4.69 1xrhB1 HIS 258 HB2 0.00 -0.09 -0.04 -0.04 3.26 3.10 1xrhB1 HIS 258 HB3 -0.00 0.03 0.09 -0.04 3.20 3.28 1xrhB1 HIS 258 HD2 0.00 -0.12 -0.04 -0.04 6.97 6.77 1xrhB1 HIS 258 HE1 0.01 -0.02 0.03 -0.04 7.75 7.72 1xrhB1 ALA 259 H 0.05 0.44 -0.27 -0.55 8.40 8.08 1xrhB1 ALA 259 HA 0.03 0.10 0.82 -0.75 4.34 4.54 1xrhB1 ALA 259 HB3 0.03 -0.00 0.01 -0.04 1.41 1.40 1xrhB1 GLY 260 H 0.00 0.04 0.09 -0.55 8.43 8.02 1xrhB1 GLY 260 HA2 -0.01 0.35 0.36 -0.51 4.01 4.20 1xrhB1 GLY 260 HA3 -0.01 -0.08 0.29 -0.51 4.01 3.71 1xrhB1 ARG 261 H 0.01 0.14 0.19 -0.55 8.46 8.25 1xrhB1 ARG 261 HA 0.01 0.20 0.55 -0.75 4.34 4.35 1xrhB1 ARG 261 HB2 0.03 -0.06 0.12 -0.04 1.90 1.95 1xrhB1 ARG 261 HB3 0.02 -0.01 0.03 -0.04 1.80 1.80 1xrhB1 ARG 261 HG2 0.05 0.15 0.08 -0.04 1.67 1.91 1xrhB1 ARG 261 HG3 0.09 -0.18 0.04 -0.04 1.67 1.58 1xrhB1 ARG 261 HD2 0.03 0.16 -0.06 -0.04 3.22 3.32 1xrhB1 ARG 261 HD3 0.09 -0.02 -0.08 -0.04 3.22 3.17 1xrhB1 ASN 262 H -0.00 0.05 -0.10 -0.55 8.53 7.94 1xrhB1 ASN 262 HA -0.01 -0.11 0.33 -0.75 4.76 4.22 1xrhB1 ASN 262 HB2 -0.01 0.27 -0.08 -0.04 2.88 3.02 1xrhB1 ASN 262 HB3 0.00 -0.01 0.25 -0.04 2.79 2.98 1xrhB1 ASN 262 HD21 -0.00 -0.05 -0.09 -0.04 7.03 6.85 1xrhB1 ASN 262 HD22 -0.01 0.09 -0.17 -0.04 7.74 7.62 1xrhB1 LEU 263 H 0.00 -0.01 -0.22 -0.55 8.37 7.60 1xrhB1 LEU 263 HA 0.00 0.09 0.40 -0.75 4.35 4.09 1xrhB1 LEU 263 HB2 0.01 0.03 -0.03 -0.04 1.64 1.60 1xrhB1 LEU 263 HB3 0.01 0.11 0.01 -0.04 1.64 1.72 1xrhB1 LEU 263 HG 0.02 -0.08 -0.14 -0.04 1.64 1.40 1xrhB1 LEU 263 HD13 0.09 -0.01 -0.19 -0.04 0.93 0.78 1xrhB1 LEU 263 HD23 0.01 0.05 -0.13 -0.04 0.89 0.78 1xrhB1 GLY 264 H -0.00 0.12 0.29 -0.55 8.43 8.29 1xrhB1 GLY 264 HA2 -0.05 0.29 1.22 -0.51 4.01 4.96 1xrhB1 GLY 264 HA3 -0.02 0.27 0.57 -0.51 4.01 4.32 1xrhB1 GLN 265 H -0.11 0.61 0.48 -0.55 8.47 8.90 1xrhB1 GLN 265 HA -0.08 0.11 0.85 -0.75 4.36 4.48 1xrhB1 GLN 265 HB2 -0.14 0.01 -0.09 -0.04 2.15 1.89 1xrhB1 GLN 265 HB3 -0.26 -0.02 0.07 -0.04 2.02 1.77 1xrhB1 GLN 265 HG2 -0.35 0.01 -0.14 -0.04 2.40 1.88 1xrhB1 GLN 265 HG3 -0.09 0.04 0.20 -0.04 2.39 2.50 1xrhB1 GLN 265 HE21 -0.05 -0.07 -0.09 -0.04 6.97 6.72 1xrhB1 GLN 265 HE22 0.16 0.01 -0.07 -0.04 7.69 7.76 1xrhB1 LEU 266 H -0.09 0.23 0.22 -0.55 8.37 8.19 1xrhB1 LEU 266 HA -0.16 0.24 1.14 -0.75 4.35 4.82 1xrhB1 LEU 266 HB2 -0.05 0.08 -0.16 -0.04 1.64 1.47 1xrhB1 LEU 266 HB3 -0.02 -0.05 -0.00 -0.04 1.64 1.52 1xrhB1 LEU 266 HG -0.01 0.03 -0.33 -0.04 1.64 1.29 1xrhB1 LEU 266 HD13 -0.05 0.04 -0.08 -0.04 0.93 0.80 1xrhB1 LEU 266 HD23 -0.01 0.03 -0.10 -0.04 0.89 0.77 1xrhB1 HIS 267 H -0.09 0.66 0.33 -0.55 8.41 8.75 1xrhB1 HIS 267 HA -0.00 0.27 1.18 -0.75 4.63 5.32 1xrhB1 HIS 267 HB2 -0.01 -0.07 0.10 -0.04 3.26 3.23 1xrhB1 HIS 267 HB3 -0.00 0.00 -0.05 -0.04 3.20 3.11 1xrhB1 HIS 267 HD2 -0.04 -0.05 -0.09 -0.04 6.97 6.75 1xrhB1 HIS 267 HE1 -0.30 -0.09 -0.12 -0.04 7.75 7.20 1xrhB1 ILE 268 H 0.09 0.68 0.37 -0.55 8.25 8.84 1xrhB1 ILE 268 HA 0.03 0.35 1.16 -0.75 4.18 4.97 1xrhB1 ILE 268 HB 0.05 -0.07 0.13 -0.04 1.89 1.96 1xrhB1 ILE 268 HG12 0.02 0.08 -0.02 -0.04 1.49 1.52 1xrhB1 ILE 268 HG13 0.04 -0.03 -0.41 -0.04 1.21 0.76 1xrhB1 ILE 268 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.79 1xrhB1 ILE 268 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.77 1xrhB1 VAL 269 H -0.03 0.70 0.37 -0.55 8.24 8.74 1xrhB1 VAL 269 HA -0.03 0.34 1.13 -0.75 4.13 4.82 1xrhB1 VAL 269 HB -0.07 -0.03 -0.00 -0.04 2.12 1.98 1xrhB1 VAL 269 HG13 0.01 0.02 -0.19 -0.04 0.97 0.76 1xrhB1 VAL 269 HG23 -0.00 -0.03 -0.32 -0.04 0.95 0.56 1xrhB1 ILE 270 H -0.09 0.58 0.25 -0.55 8.25 8.44 1xrhB1 ILE 270 HA -0.19 0.26 1.12 -0.75 4.18 4.62 1xrhB1 ILE 270 HB -0.14 -0.07 0.10 -0.04 1.89 1.74 1xrhB1 ILE 270 HG12 -0.11 0.06 -0.04 -0.04 1.49 1.35 1xrhB1 ILE 270 HG13 -0.07 -0.08 -0.59 -0.04 1.21 0.43 1xrhB1 ILE 270 HG23 -0.32 -0.01 -0.20 -0.04 0.93 0.36 1xrhB1 ILE 270 HD13 -0.10 -0.01 -0.10 -0.04 0.88 0.62 1xrhB1 ASN 271 H -0.34 0.98 0.30 -0.55 8.53 8.92 1xrhB1 ASN 271 HA -0.51 0.17 0.82 -0.75 4.76 4.48 1xrhB1 ASN 271 HB2 -1.29 0.03 -0.14 -0.04 2.88 1.43 1xrhB1 ASN 271 HB3 -0.63 0.04 0.29 -0.04 2.79 2.45 1xrhB1 ASN 271 HD21 0.25 -0.03 0.06 -0.04 7.03 7.27 1xrhB1 ASN 271 HD22 -0.34 0.35 0.07 -0.04 7.74 7.78 1xrhB1 PRO 272 HA -0.01 0.05 0.38 -0.51 4.44 4.35 1xrhB1 PRO 272 HB2 -0.21 -0.04 0.07 -0.04 2.28 2.06 1xrhB1 PRO 272 HB3 -0.69 -0.01 0.09 -0.04 2.02 1.37 1xrhB1 PRO 272 HG2 -0.59 0.15 0.17 -0.04 2.03 1.71 1xrhB1 PRO 272 HG3 -0.74 0.01 0.14 -0.04 2.03 1.39 1xrhB1 PRO 272 HD2 0.11 0.15 0.33 -0.04 3.68 4.23 1xrhB1 PRO 272 HD3 -0.00 0.25 0.58 -0.04 3.65 4.44 1xrhB1 ASN 273 H 0.14 0.18 -0.27 -0.55 8.53 8.02 1xrhB1 ASN 273 HA 0.08 0.06 0.50 -0.75 4.76 4.64 1xrhB1 ASN 273 HB2 0.27 0.10 0.05 -0.04 2.88 3.26 1xrhB1 ASN 273 HB3 0.03 -0.02 0.10 -0.04 2.79 2.87 1xrhB1 ASN 273 HD21 0.17 0.04 0.08 -0.04 7.03 7.28 1xrhB1 ASN 273 HD22 0.27 0.08 0.07 -0.04 7.74 8.11 1xrhB1 PHE 274 H 0.43 0.53 -0.29 -0.55 8.34 8.46 1xrhB1 PHE 274 HA -0.14 0.10 0.66 -0.75 4.62 4.48 1xrhB1 PHE 274 HB2 -0.03 0.20 0.17 -0.04 3.15 3.44 1xrhB1 PHE 274 HB3 -0.34 -0.03 0.19 -0.04 3.06 2.84 1xrhB1 PHE 274 HD2 -0.10 -0.09 -0.05 -0.04 7.28 7.00 1xrhB1 PHE 274 HE2 -0.06 0.05 -0.06 -0.04 7.38 7.26 1xrhB1 PHE 274 HZ -0.05 0.29 -0.08 -0.04 7.32 7.43 1xrhB1 PHE 275 H 0.21 0.39 -0.37 -0.55 8.34 8.02 1xrhB1 PHE 275 HA 0.04 0.14 0.84 -0.75 4.62 4.88 1xrhB1 PHE 275 HB2 0.03 0.04 0.04 -0.04 3.15 3.22 1xrhB1 PHE 275 HB3 0.05 -0.08 0.01 -0.04 3.06 2.99 1xrhB1 PHE 275 HD2 0.02 0.00 -0.13 -0.04 7.28 7.13 1xrhB1 PHE 275 HE2 -0.02 0.00 -0.05 -0.04 7.38 7.27 1xrhB1 PHE 275 HZ -0.01 -0.02 -0.05 -0.04 7.32 7.19 1xrhB1 SER 276 H 0.15 0.63 0.26 -0.55 8.46 8.95 1xrhB1 SER 276 HA 0.07 0.05 0.38 -0.75 4.49 4.23 1xrhB1 SER 276 HB2 0.11 -0.15 0.18 -0.04 3.95 4.04 1xrhB1 SER 276 HB3 0.14 0.24 -0.12 -0.04 3.93 4.16 1xrhB1 SER 277 H 0.09 0.12 0.13 -0.55 8.46 8.26 1xrhB1 SER 277 HA 0.05 0.10 0.40 -0.75 4.49 4.29 1xrhB1 SER 277 HB2 0.05 0.12 0.16 -0.04 3.95 4.24 1xrhB1 SER 277 HB3 0.08 0.02 0.20 -0.04 3.93 4.20 1xrhB1 SER 278 H 0.06 0.21 0.26 -0.55 8.46 8.45 1xrhB1 SER 278 HA 0.13 0.15 0.45 -0.75 4.49 4.46 1xrhB1 SER 278 HB2 0.06 0.14 0.15 -0.04 3.95 4.26 1xrhB1 SER 278 HB3 0.07 0.02 0.13 -0.04 3.93 4.11 1xrhB1 GLU 279 H 0.06 0.04 -0.12 -0.55 8.60 8.03 1xrhB1 GLU 279 HA 0.03 0.15 0.41 -0.75 4.29 4.13 1xrhB1 GLU 279 HB2 0.02 0.02 0.12 -0.04 2.09 2.21 1xrhB1 GLU 279 HB3 0.01 -0.03 0.04 -0.04 1.99 1.98 1xrhB1 GLU 279 HG2 -0.01 -0.00 -0.04 -0.04 2.34 2.24 1xrhB1 GLU 279 HG3 0.00 0.04 0.05 -0.04 2.34 2.40 1xrhB1 LEU 280 H 0.05 0.06 -0.25 -0.55 8.37 7.69 1xrhB1 LEU 280 HA -0.20 0.07 0.51 -0.75 4.35 3.98 1xrhB1 LEU 280 HB2 0.09 0.01 0.09 -0.04 1.64 1.79 1xrhB1 LEU 280 HB3 0.10 0.05 0.00 -0.04 1.64 1.75 1xrhB1 LEU 280 HG 0.00 -0.07 -0.00 -0.04 1.64 1.53 1xrhB1 LEU 280 HD13 0.10 0.01 0.02 -0.04 0.93 1.01 1xrhB1 LEU 280 HD23 -0.09 0.01 -0.00 -0.04 0.89 0.77 1xrhB1 PHE 281 H 0.22 0.39 -0.32 -0.55 8.34 8.07 1xrhB1 PHE 281 HA 0.11 0.01 0.41 -0.75 4.62 4.40 1xrhB1 PHE 281 HB2 0.08 0.03 0.08 -0.04 3.15 3.30 1xrhB1 PHE 281 HB3 0.05 0.14 0.24 -0.04 3.06 3.44 1xrhB1 PHE 281 HD2 0.05 0.04 -0.10 -0.04 7.28 7.23 1xrhB1 PHE 281 HE2 0.03 0.03 -0.03 -0.04 7.38 7.36 1xrhB1 PHE 281 HZ 0.05 -0.02 -0.02 -0.04 7.32 7.29 1xrhB1 ARG 282 H 0.21 0.68 -0.01 -0.55 8.46 8.79 1xrhB1 ARG 282 HA 0.06 0.31 0.42 -0.75 4.34 4.37 1xrhB1 ARG 282 HB2 0.05 -0.00 0.09 -0.04 1.90 2.00 1xrhB1 ARG 282 HB3 0.02 -0.10 -0.38 -0.04 1.80 1.30 1xrhB1 ARG 282 HG2 0.10 0.19 -0.24 -0.04 1.67 1.68 1xrhB1 ARG 282 HG3 0.23 -0.01 0.02 -0.04 1.67 1.87 1xrhB1 ARG 282 HD2 0.05 0.02 -0.01 -0.04 3.22 3.23 1xrhB1 ARG 282 HD3 0.05 -0.12 -0.07 -0.04 3.22 3.04 1xrhB1 GLN 283 H -0.09 0.44 -0.27 -0.55 8.47 8.00 1xrhB1 GLN 283 HA -0.09 -0.02 0.40 -0.75 4.36 3.89 1xrhB1 GLN 283 HB2 -0.13 -0.06 0.10 -0.04 2.15 2.02 1xrhB1 GLN 283 HB3 -0.23 0.12 0.21 -0.04 2.02 2.08 1xrhB1 GLN 283 HG2 -0.82 0.10 -0.12 -0.04 2.40 1.52 1xrhB1 GLN 283 HG3 -0.18 -0.05 -0.18 -0.04 2.39 1.93 1xrhB1 GLN 283 HE21 -0.04 -0.03 -0.02 -0.04 6.97 6.83 1xrhB1 GLN 283 HE22 -0.13 0.02 -0.04 -0.04 7.69 7.51 1xrhB1 HIS 284 H -0.26 0.64 -0.17 -0.55 8.41 8.08 1xrhB1 HIS 284 HA -0.08 -0.00 0.52 -0.75 4.63 4.32 1xrhB1 HIS 284 HB2 -0.16 0.13 0.17 -0.04 3.26 3.36 1xrhB1 HIS 284 HB3 -0.10 -0.06 0.06 -0.04 3.20 3.05 1xrhB1 HIS 284 HD2 -0.03 -0.02 -0.04 -0.04 6.97 6.83 1xrhB1 HIS 284 HE1 0.01 -0.09 -0.02 -0.04 7.75 7.61 1xrhB1 LEU 285 H -0.18 0.60 -0.12 -0.55 8.37 8.12 1xrhB1 LEU 285 HA -0.16 -0.00 0.41 -0.75 4.35 3.84 1xrhB1 LEU 285 HB2 -0.36 0.18 0.08 -0.04 1.64 1.50 1xrhB1 LEU 285 HB3 -0.13 -0.01 -0.02 -0.04 1.64 1.44 1xrhB1 LEU 285 HG -0.11 -0.08 -0.05 -0.04 1.64 1.36 1xrhB1 LEU 285 HD13 -0.22 -0.02 -0.06 -0.04 0.93 0.59 1xrhB1 LEU 285 HD23 -0.01 0.02 -0.48 -0.04 0.89 0.38 1xrhB1 SER 286 H -0.09 0.48 -0.12 -0.55 8.46 8.18 1xrhB1 SER 286 HA -0.12 0.04 0.47 -0.75 4.49 4.12 1xrhB1 SER 286 HB2 -0.06 0.16 0.22 -0.04 3.95 4.23 1xrhB1 SER 286 HB3 -0.06 -0.02 0.06 -0.04 3.93 3.88 1xrhB1 GLN 287 H -0.04 0.29 -0.31 -0.55 8.47 7.86 1xrhB1 GLN 287 HA -0.02 -0.00 0.41 -0.75 4.36 4.00 1xrhB1 GLN 287 HB2 0.02 0.10 0.14 -0.04 2.15 2.37 1xrhB1 GLN 287 HB3 0.04 0.08 0.13 -0.04 2.02 2.22 1xrhB1 GLN 287 HG2 0.01 -0.04 -0.01 -0.04 2.40 2.32 1xrhB1 GLN 287 HG3 0.02 -0.04 0.03 -0.04 2.39 2.36 1xrhB1 GLN 287 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.88 1xrhB1 GLN 287 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.60 1xrhB1 THR 288 H -0.05 0.57 -0.21 -0.55 8.28 8.03 1xrhB1 THR 288 HA -0.03 -0.06 0.29 -0.75 4.39 3.84 1xrhB1 THR 288 HB -0.09 0.26 0.18 -0.04 4.32 4.63 1xrhB1 THR 288 HG23 -0.04 -0.04 0.09 -0.04 1.22 1.19 1xrhB1 ARG 290 HA 0.04 -0.11 0.36 -0.75 4.34 3.88 1xrhB1 ARG 290 HB2 -0.01 0.09 0.16 -0.04 1.90 2.10 1xrhB1 ARG 290 HB3 -0.01 0.07 0.13 -0.04 1.80 1.95 1xrhB1 ARG 290 HG2 0.02 -0.03 -0.12 -0.04 1.67 1.50 1xrhB1 ARG 290 HG3 0.02 -0.04 0.03 -0.04 1.67 1.63 1xrhB1 ARG 290 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.16 1xrhB1 ARG 290 HD3 0.00 -0.05 -0.02 -0.04 3.22 3.12 1xrhB1 GLU 291 H 0.00 0.74 -0.43 -0.55 8.60 8.37 1xrhB1 GLU 291 HA 0.02 -0.01 0.41 -0.75 4.29 3.95 1xrhB1 GLU 291 HB2 -0.00 0.09 0.16 -0.04 2.09 2.29 1xrhB1 GLU 291 HB3 0.00 -0.09 0.01 -0.04 1.99 1.87 1xrhB1 GLU 291 HG2 0.00 -0.09 0.01 -0.04 2.34 2.23 1xrhB1 GLU 291 HG3 -0.00 0.24 0.08 -0.04 2.34 2.62 1xrhB1 LEU 292 H 0.03 0.66 0.20 -0.55 8.37 8.71 1xrhB1 LEU 292 HA 0.02 0.01 0.41 -0.75 4.35 4.03 1xrhB1 LEU 292 HB2 0.12 0.02 0.03 -0.04 1.64 1.76 1xrhB1 LEU 292 HB3 0.08 -0.01 -0.16 -0.04 1.64 1.52 1xrhB1 LEU 292 HG 0.01 0.11 0.14 -0.04 1.64 1.86 1xrhB1 LEU 292 HD13 0.05 -0.01 0.05 -0.04 0.93 0.98 1xrhB1 LEU 292 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.86 1xrhB1 ASN 293 H 0.11 0.18 -0.37 -0.55 8.53 7.90 1xrhB1 ASN 293 HA 0.13 0.40 0.47 -0.75 4.76 5.00 1xrhB1 ASN 293 HB2 0.23 -0.11 0.06 -0.04 2.88 3.02 1xrhB1 ASN 293 HB3 0.12 0.22 0.09 -0.04 2.79 3.17 1xrhB1 ASN 293 HD21 0.24 -0.14 0.08 -0.04 7.03 7.17 1xrhB1 ASN 293 HD22 0.18 0.58 0.35 -0.04 7.74 8.82 1xrhB1 ALA 294 H 0.05 0.30 -0.49 -0.55 8.40 7.71 1xrhB1 ALA 294 HA 0.03 0.04 0.58 -0.75 4.34 4.23 1xrhB1 ALA 294 HB3 0.02 0.00 0.10 -0.04 1.41 1.50 1xrhB1 ILE 295 H 0.02 0.30 -0.26 -0.55 8.25 7.76 1xrhB1 ILE 295 HA -0.00 -0.08 0.40 -0.75 4.18 3.74 1xrhB1 ILE 295 HB -0.00 0.23 0.14 -0.04 1.89 2.22 1xrhB1 ILE 295 HG12 -0.01 -0.09 0.03 -0.04 1.49 1.38 1xrhB1 ILE 295 HG13 0.00 0.16 0.05 -0.04 1.21 1.38 1xrhB1 ILE 295 HG23 -0.03 -0.04 -0.19 -0.04 0.93 0.63 1xrhB1 ILE 295 HD13 -0.01 -0.04 0.01 -0.04 0.88 0.80 1xrhB1 THR 296 H -0.01 0.01 0.16 -0.55 8.28 7.89 1xrhB1 THR 296 HA -0.00 0.13 0.44 -0.75 4.39 4.20 1xrhB1 THR 296 HB -0.01 -0.07 0.08 -0.04 4.32 4.27 1xrhB1 THR 296 HG23 -0.00 0.03 -0.03 -0.04 1.22 1.17 1xrhB1 PRO 297 HA -0.07 0.05 0.52 -0.51 4.44 4.43 1xrhB1 PRO 297 HB2 0.08 0.16 -0.23 -0.04 2.28 2.25 1xrhB1 PRO 297 HB3 0.00 -0.05 -0.36 -0.04 2.02 1.57 1xrhB1 PRO 297 HG2 0.02 -0.01 -0.00 -0.04 2.03 2.00 1xrhB1 PRO 297 HG3 0.02 0.15 -0.20 -0.04 2.03 1.96 1xrhB1 PRO 297 HD2 0.00 -0.02 0.21 -0.04 3.68 3.83 1xrhB1 PRO 297 HD3 -0.00 0.36 0.19 -0.04 3.65 4.16 1xrhB1 ALA 298 H -0.16 0.06 0.10 -0.55 8.40 7.85 1xrhB1 ALA 298 HA 0.00 0.13 0.55 -0.75 4.34 4.27 1xrhB1 ALA 298 HB3 -0.07 -0.00 0.09 -0.04 1.41 1.39 1xrhB1 PRO 299 HA 0.07 0.02 0.49 -0.51 4.44 4.51 1xrhB1 PRO 299 HB2 0.06 0.00 0.09 -0.04 2.28 2.38 1xrhB1 PRO 299 HB3 0.04 -0.00 0.09 -0.04 2.02 2.10 1xrhB1 PRO 299 HG2 0.03 0.01 0.09 -0.04 2.03 2.12 1xrhB1 PRO 299 HG3 0.03 0.06 0.10 -0.04 2.03 2.17 1xrhB1 PRO 299 HD2 0.04 0.06 0.21 -0.04 3.68 3.96 1xrhB1 PRO 299 HD3 0.02 0.17 0.21 -0.04 3.65 4.01 1xrhB1 GLY 300 H 0.05 0.13 0.18 -0.55 8.43 8.25 1xrhB1 GLY 300 HA2 -0.07 -0.04 0.32 -0.51 4.01 3.71 1xrhB1 GLY 300 HA3 -0.03 0.17 0.75 -0.51 4.01 4.38 1xrhB1 PHE 301 H 0.20 0.40 0.00 -0.55 8.34 8.39 1xrhB1 PHE 301 HA -0.06 0.10 0.99 -0.75 4.62 4.90 1xrhB1 PHE 301 HB2 -0.04 0.13 -0.02 -0.04 3.15 3.18 1xrhB1 PHE 301 HB3 -0.08 0.12 0.01 -0.04 3.06 3.07 1xrhB1 PHE 301 HD2 -0.05 0.07 -0.24 -0.04 7.28 7.01 1xrhB1 PHE 301 HE2 -0.02 -0.02 -0.03 -0.04 7.38 7.28 1xrhB1 PHE 301 HZ -0.00 -0.03 -0.01 -0.04 7.32 7.23 1xrhB1 ASN 302 H -0.03 0.11 0.17 -0.55 8.53 8.23 1xrhB1 ASN 302 HA 0.00 0.11 0.64 -0.75 4.76 4.76 1xrhB1 ASN 302 HB2 -0.07 -0.04 0.15 -0.04 2.88 2.88 1xrhB1 ASN 302 HB3 -0.03 0.02 0.00 -0.04 2.79 2.75 1xrhB1 ASN 302 HD21 -0.02 -0.02 0.00 -0.04 7.03 6.95 1xrhB1 ASN 302 HD22 -0.02 0.00 0.01 -0.04 7.74 7.69 1xrhB1 GLN 303 H -0.05 0.08 0.10 -0.55 8.47 8.05 1xrhB1 GLN 303 HA -0.02 0.28 0.72 -0.75 4.36 4.58 1xrhB1 GLN 303 HB2 -0.05 -0.05 -0.28 -0.04 2.15 1.73 1xrhB1 GLN 303 HB3 -0.28 -0.09 -0.13 -0.04 2.02 1.48 1xrhB1 GLN 303 HG2 0.03 0.01 0.18 -0.04 2.40 2.58 1xrhB1 GLN 303 HG3 0.02 0.09 0.15 -0.04 2.39 2.61 1xrhB1 GLN 303 HE21 0.23 -0.05 -0.02 -0.04 6.97 7.09 1xrhB1 GLN 303 HE22 0.08 -0.08 -0.07 -0.04 7.69 7.58 1xrhB1 VAL 304 H -0.00 0.40 0.14 -0.55 8.24 8.23 1xrhB1 VAL 304 HA -0.06 0.07 0.87 -0.75 4.13 4.25 1xrhB1 VAL 304 HB 0.01 0.18 0.12 -0.04 2.12 2.39 1xrhB1 VAL 304 HG13 -0.00 -0.06 -0.20 -0.04 0.97 0.66 1xrhB1 VAL 304 HG23 -0.07 -0.04 -0.23 -0.04 0.95 0.57 1xrhB1 TYR 305 H 0.06 0.14 0.09 -0.55 8.29 8.02 1xrhB1 TYR 305 HA -0.07 0.17 0.81 -0.75 4.56 4.72 1xrhB1 TYR 305 HB2 -0.03 -0.01 0.08 -0.04 3.06 3.06 1xrhB1 TYR 305 HB3 -0.17 0.00 0.02 -0.04 2.98 2.79 1xrhB1 TYR 305 HD2 -0.04 0.07 -0.06 -0.04 7.15 7.07 1xrhB1 TYR 305 HE2 -0.02 0.03 -0.03 -0.04 6.85 6.78 1xrhB1 TYR 306 H -0.19 0.10 0.09 -0.55 8.29 7.74 1xrhB1 TYR 306 HA 0.03 0.17 0.58 -0.75 4.56 4.58 1xrhB1 TYR 306 HB2 0.01 0.08 0.07 -0.04 3.06 3.17 1xrhB1 TYR 306 HB3 0.02 0.02 -0.01 -0.04 2.98 2.97 1xrhB1 TYR 306 HD2 0.01 0.13 -0.17 -0.04 7.15 7.09 1xrhB1 TYR 306 HE2 -0.02 0.05 -0.03 -0.04 6.85 6.81 1xrhB1 PRO 307 HA 0.08 -0.03 0.49 -0.51 4.44 4.47 1xrhB1 PRO 307 HB2 0.09 0.02 0.08 -0.04 2.28 2.43 1xrhB1 PRO 307 HB3 -0.10 0.05 0.09 -0.04 2.02 2.01 1xrhB1 PRO 307 HG2 -0.09 0.06 0.07 -0.04 2.03 2.03 1xrhB1 PRO 307 HG3 -0.07 0.06 0.10 -0.04 2.03 2.08 1xrhB1 PRO 307 HD2 0.16 0.11 0.16 -0.04 3.68 4.07 1xrhB1 PRO 307 HD3 0.10 0.14 0.23 -0.04 3.65 4.08 1xrhB1 GLY 308 H 0.09 0.09 0.27 -0.55 8.43 8.34 1xrhB1 GLY 308 HA2 0.06 -0.05 0.47 -0.51 4.01 3.98 1xrhB1 GLY 308 HA3 0.13 0.46 0.71 -0.51 4.01 4.80 1xrhB1 GLN 309 H -0.35 0.66 -0.25 -0.55 8.47 7.98 1xrhB1 GLN 309 HA -0.43 0.08 0.41 -0.75 4.36 3.66 1xrhB1 GLN 309 HB2 -2.73 0.05 0.09 -0.04 2.15 -0.48 1xrhB1 GLN 309 HB3 -0.83 0.08 0.17 -0.04 2.02 1.39 1xrhB1 GLN 309 HG2 -1.32 -0.01 -0.19 -0.04 2.40 0.85 1xrhB1 GLN 309 HG3 -0.64 -0.02 0.03 -0.04 2.39 1.73 1xrhB1 GLN 309 HE21 0.06 0.08 0.04 -0.04 6.97 7.11 1xrhB1 GLN 309 HE22 -0.15 -0.03 0.02 -0.04 7.69 7.49 1xrhB1 ASP 310 H -0.25 0.13 -0.13 -0.55 8.40 7.61 1xrhB1 ASP 310 HA -0.33 0.06 0.41 -0.75 4.63 4.02 1xrhB1 ASP 310 HB2 0.23 0.02 0.10 -0.04 2.71 3.02 1xrhB1 ASP 310 HB3 0.03 -0.02 0.08 -0.04 2.70 2.75 1xrhB1 GLN 311 H -0.08 0.15 -0.23 -0.55 8.47 7.77 1xrhB1 GLN 311 HA -0.07 0.14 0.74 -0.75 4.36 4.41 1xrhB1 GLN 311 HB2 -0.04 0.09 0.21 -0.04 2.15 2.37 1xrhB1 GLN 311 HB3 -0.09 -0.04 0.10 -0.04 2.02 1.96 1xrhB1 GLN 311 HG2 -0.08 0.25 0.18 -0.04 2.40 2.71 1xrhB1 GLN 311 HG3 -0.05 -0.07 0.06 -0.04 2.39 2.29 1xrhB1 GLN 311 HE21 0.03 0.01 0.07 -0.04 6.97 7.03 1xrhB1 GLN 311 HE22 0.00 -0.12 0.01 -0.04 7.69 7.54 1xrhB1 ASP 312 H -0.11 0.36 -0.11 -0.55 8.40 8.00 1xrhB1 ASP 312 HA -0.04 0.05 0.43 -0.75 4.63 4.32 1xrhB1 ASP 312 HB2 -0.07 0.08 0.23 -0.04 2.71 2.91 1xrhB1 ASP 312 HB3 0.01 -0.04 0.03 -0.04 2.70 2.66 1xrhB1 ILE 313 H -0.15 0.55 -0.02 -0.55 8.25 8.08 1xrhB1 ILE 313 HA -0.05 0.02 0.45 -0.75 4.18 3.84 1xrhB1 ILE 313 HB -0.14 0.12 0.17 -0.04 1.89 2.01 1xrhB1 ILE 313 HG12 -0.10 -0.03 0.05 -0.04 1.49 1.37 1xrhB1 ILE 313 HG13 -0.21 0.07 0.10 -0.04 1.21 1.13 1xrhB1 ILE 313 HG23 -0.02 -0.01 -0.08 -0.04 0.93 0.77 1xrhB1 ILE 313 HD13 -0.38 -0.02 -0.05 -0.04 0.88 0.38 1xrhB1 LYS 314 H -0.06 0.39 -0.20 -0.55 8.42 7.99 1xrhB1 LYS 314 HA -0.02 -0.04 0.47 -0.75 4.32 3.98 1xrhB1 LYS 314 HB2 -0.06 0.13 0.20 -0.04 1.87 2.10 1xrhB1 LYS 314 HB3 -0.04 0.09 -0.01 -0.04 1.79 1.79 1xrhB1 LYS 314 HG2 0.00 -0.08 0.05 -0.04 1.46 1.39 1xrhB1 LYS 314 HG3 -0.01 -0.00 0.09 -0.04 1.46 1.49 1xrhB1 LYS 314 HD2 -0.03 0.09 -0.04 -0.04 1.69 1.66 1xrhB1 LYS 314 HD3 -0.03 -0.05 -0.12 -0.04 1.68 1.44 1xrhB1 LYS 314 HE2 0.03 -0.05 0.01 -0.04 2.99 2.94 1xrhB1 LYS 314 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1xrhB1 GLN 315 H -0.06 0.52 -0.11 -0.55 8.47 8.27 1xrhB1 GLN 315 HA -0.05 0.08 0.38 -0.75 4.36 4.01 1xrhB1 GLN 315 HB2 -0.11 0.07 0.06 -0.04 2.15 2.12 1xrhB1 GLN 315 HB3 -0.05 0.10 0.16 -0.04 2.02 2.19 1xrhB1 GLN 315 HG2 -0.02 -0.02 -0.15 -0.04 2.40 2.16 1xrhB1 GLN 315 HG3 -0.06 -0.08 -0.02 -0.04 2.39 2.19 1xrhB1 GLN 315 HE21 -0.23 -0.02 -0.07 -0.04 6.97 6.61 1xrhB1 GLN 315 HE22 -0.14 -0.04 -0.04 -0.04 7.69 7.44 1xrhB1 ARG 316 H -0.03 0.58 -0.18 -0.55 8.46 8.28 1xrhB1 ARG 316 HA -0.01 0.01 0.44 -0.75 4.34 4.02 1xrhB1 ARG 316 HB2 -0.01 0.10 0.18 -0.04 1.90 2.12 1xrhB1 ARG 316 HB3 -0.00 -0.08 0.02 -0.04 1.80 1.70 1xrhB1 ARG 316 HG2 -0.00 -0.05 0.03 -0.04 1.67 1.60 1xrhB1 ARG 316 HG3 -0.01 0.29 0.08 -0.04 1.67 1.99 1xrhB1 ARG 316 HD2 -0.00 -0.02 -0.00 -0.04 3.22 3.15 1xrhB1 ARG 316 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.12 1xrhB1 LYS 317 H -0.01 0.58 -0.07 -0.55 8.42 8.36 1xrhB1 LYS 317 HA 0.00 -0.02 0.44 -0.75 4.32 3.99 1xrhB1 LYS 317 HB2 -0.00 0.17 0.21 -0.04 1.87 2.21 1xrhB1 LYS 317 HB3 0.00 0.10 0.16 -0.04 1.79 2.01 1xrhB1 LYS 317 HG2 0.01 -0.07 0.04 -0.04 1.46 1.40 1xrhB1 LYS 317 HG3 0.01 -0.04 0.08 -0.04 1.46 1.47 1xrhB1 LYS 317 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1xrhB1 LYS 317 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 1xrhB1 LYS 317 HE2 0.01 0.06 -0.04 -0.04 2.99 2.97 1xrhB1 LYS 317 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 1xrhB1 ALA 318 H -0.00 0.72 -0.10 -0.55 8.40 8.47 1xrhB1 ALA 318 HA 0.02 0.21 0.47 -0.75 4.34 4.29 1xrhB1 ALA 318 HB3 0.00 0.05 0.13 -0.04 1.41 1.56 1xrhB1 ALA 319 H 0.00 0.49 -0.25 -0.55 8.40 8.10 1xrhB1 ALA 319 HA 0.02 -0.09 0.38 -0.75 4.34 3.90 1xrhB1 ALA 319 HB3 0.01 0.04 0.11 -0.04 1.41 1.52 1xrhB1 VAL 320 H 0.01 0.36 -0.60 -0.55 8.24 7.47 1xrhB1 VAL 320 HA 0.01 0.14 1.01 -0.75 4.13 4.53 1xrhB1 VAL 320 HB 0.01 0.10 0.22 -0.04 2.12 2.41 1xrhB1 VAL 320 HG13 0.01 -0.03 -0.09 -0.04 0.97 0.81 1xrhB1 VAL 320 HG23 0.01 0.00 -0.05 -0.04 0.95 0.87 1xrhB1 GLU 321 H 0.01 0.80 0.30 -0.55 8.60 9.16 1xrhB1 GLU 321 HA 0.01 0.15 0.74 -0.75 4.29 4.43 1xrhB1 GLU 321 HB2 0.01 0.05 -0.03 -0.04 2.09 2.09 1xrhB1 GLU 321 HB3 0.01 -0.07 0.09 -0.04 1.99 1.98 1xrhB1 GLU 321 HG2 0.01 0.07 0.07 -0.04 2.34 2.44 1xrhB1 GLU 321 HG3 0.01 -0.04 0.00 -0.04 2.34 2.27 1xrhB1 GLY 322 H 0.02 0.45 0.01 -0.55 8.43 8.37 1xrhB1 GLY 322 HA2 0.03 -0.09 0.25 -0.51 4.01 3.69 1xrhB1 GLY 322 HA3 0.02 0.09 0.68 -0.51 4.01 4.30 1xrhB1 ILE 323 H 0.04 0.72 0.28 -0.55 8.25 8.75 1xrhB1 ILE 323 HA 0.06 0.20 0.90 -0.75 4.18 4.58 1xrhB1 ILE 323 HB 0.07 -0.03 0.03 -0.04 1.89 1.93 1xrhB1 ILE 323 HG12 0.05 0.10 -0.14 -0.04 1.49 1.46 1xrhB1 ILE 323 HG13 0.05 -0.08 -0.21 -0.04 1.21 0.93 1xrhB1 ILE 323 HG23 0.11 0.04 -0.23 -0.04 0.93 0.81 1xrhB1 ILE 323 HD13 0.07 -0.01 -0.07 -0.04 0.88 0.83 1xrhB1 GLU 324 H 0.09 0.19 0.14 -0.55 8.60 8.48 1xrhB1 GLU 324 HA 0.01 0.27 0.84 -0.75 4.29 4.66 1xrhB1 GLU 324 HB2 -0.03 0.01 0.01 -0.04 2.09 2.04 1xrhB1 GLU 324 HB3 0.02 0.03 0.04 -0.04 1.99 2.04 1xrhB1 GLU 324 HG2 0.15 -0.01 0.19 -0.04 2.34 2.64 1xrhB1 GLU 324 HG3 -0.09 -0.07 0.04 -0.04 2.34 2.17 1xrhB1 ILE 325 H -0.00 0.66 0.24 -0.55 8.25 8.59 1xrhB1 ILE 325 HA -0.02 0.10 0.82 -0.75 4.18 4.33 1xrhB1 ILE 325 HB 0.08 0.05 -0.17 -0.04 1.89 1.81 1xrhB1 ILE 325 HG12 0.11 0.12 -0.40 -0.04 1.49 1.28 1xrhB1 ILE 325 HG13 0.09 -0.09 -0.02 -0.04 1.21 1.15 1xrhB1 ILE 325 HG23 0.09 0.00 -0.16 -0.04 0.93 0.81 1xrhB1 ILE 325 HD13 0.18 -0.00 -0.21 -0.04 0.88 0.80 1xrhB1 VAL 326 H -0.02 0.14 0.10 -0.55 8.24 7.91 1xrhB1 VAL 326 HA -0.01 0.12 0.50 -0.75 4.13 3.99 1xrhB1 VAL 326 HB 0.02 -0.05 0.16 -0.04 2.12 2.20 1xrhB1 VAL 326 HG13 0.02 -0.05 -0.02 -0.04 0.97 0.88 1xrhB1 VAL 326 HG23 -0.05 0.05 0.05 -0.04 0.95 0.96 1xrhB1 ASP 327 H 0.02 0.25 0.25 -0.55 8.40 8.37 1xrhB1 ASP 327 HA 0.09 0.08 0.31 -0.75 4.63 4.35 1xrhB1 ASP 327 HB2 0.05 0.03 0.04 -0.04 2.71 2.79 1xrhB1 ASP 327 HB3 0.01 0.10 0.14 -0.04 2.70 2.91 1xrhB1 ASP 328 H 0.06 0.10 -0.25 -0.55 8.40 7.76 1xrhB1 ASP 328 HA 0.09 0.12 0.45 -0.75 4.63 4.53 1xrhB1 ASP 328 HB2 0.05 -0.03 0.04 -0.04 2.71 2.73 1xrhB1 ASP 328 HB3 0.06 0.05 -0.04 -0.04 2.70 2.73 1xrhB1 ILE 329 H 0.09 0.21 -0.21 -0.55 8.25 7.79 1xrhB1 ILE 329 HA 0.17 0.08 0.39 -0.75 4.18 4.07 1xrhB1 ILE 329 HB 0.10 0.12 0.06 -0.04 1.89 2.14 1xrhB1 ILE 329 HG12 0.05 0.08 -0.02 -0.04 1.49 1.56 1xrhB1 ILE 329 HG13 0.05 -0.09 0.00 -0.04 1.21 1.14 1xrhB1 ILE 329 HG23 0.14 -0.00 -0.22 -0.04 0.93 0.80 1xrhB1 ILE 329 HD13 0.04 -0.03 -0.03 -0.04 0.88 0.82 1xrhB1 TYR 330 H 0.21 0.33 -0.28 -0.55 8.29 8.00 1xrhB1 TYR 330 HA 0.05 0.04 0.30 -0.75 4.56 4.19 1xrhB1 TYR 330 HB2 0.03 -0.02 -0.06 -0.04 3.06 2.97 1xrhB1 TYR 330 HB3 0.03 0.12 0.09 -0.04 2.98 3.18 1xrhB1 TYR 330 HD2 0.02 -0.00 -0.14 -0.04 7.15 6.99 1xrhB1 TYR 330 HE2 0.01 -0.01 -0.08 -0.04 6.85 6.73 1xrhB1 GLN 331 H 0.20 0.56 -0.09 -0.55 8.47 8.60 1xrhB1 GLN 331 HA -0.00 0.01 0.32 -0.75 4.36 3.93 1xrhB1 GLN 331 HB2 0.12 0.12 0.18 -0.04 2.15 2.54 1xrhB1 GLN 331 HB3 0.08 0.03 -0.02 -0.04 2.02 2.07 1xrhB1 GLN 331 HG2 0.05 -0.01 -0.01 -0.04 2.40 2.40 1xrhB1 GLN 331 HG3 0.12 -0.02 0.02 -0.04 2.39 2.47 1xrhB1 GLN 331 HE21 0.04 -0.02 -0.03 -0.04 6.97 6.93 1xrhB1 GLN 331 HE22 0.05 0.00 -0.03 -0.04 7.69 7.67 1xrhB1 TYR 332 H 0.17 0.52 -0.29 -0.55 8.29 8.14 1xrhB1 TYR 332 HA -0.01 -0.05 0.40 -0.75 4.56 4.14 1xrhB1 TYR 332 HB2 0.03 -0.10 0.06 -0.04 3.06 3.00 1xrhB1 TYR 332 HB3 0.02 0.09 0.19 -0.04 2.98 3.23 1xrhB1 TYR 332 HD2 0.02 -0.06 -0.10 -0.04 7.15 6.98 1xrhB1 TYR 332 HE2 0.04 -0.06 -0.38 -0.04 6.85 6.41 1xrhB1 LEU 333 H -0.05 0.59 -0.08 -0.55 8.37 8.29 1xrhB1 LEU 333 HA -0.55 0.08 0.38 -0.75 4.35 3.51 1xrhB1 LEU 333 HB2 -0.20 0.03 0.12 -0.04 1.64 1.55 1xrhB1 LEU 333 HB3 -0.15 -0.07 -0.05 -0.04 1.64 1.34 1xrhB1 LEU 333 HG 0.16 0.14 -0.01 -0.04 1.64 1.89 1xrhB1 LEU 333 HD13 0.07 -0.06 -0.13 -0.04 0.93 0.77 1xrhB1 LEU 333 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.75 1xrhB1 ILE 334 H -0.34 0.43 -0.18 -0.55 8.25 7.61 1xrhB1 ILE 334 HA -0.21 0.11 0.67 -0.75 4.18 4.00 1xrhB1 ILE 334 HB -0.17 -0.07 0.11 -0.04 1.89 1.71 1xrhB1 ILE 334 HG12 -0.28 0.14 0.02 -0.04 1.49 1.33 1xrhB1 ILE 334 HG13 -0.13 0.02 -0.45 -0.04 1.21 0.61 1xrhB1 ILE 334 HG23 -0.68 0.01 -0.05 -0.04 0.93 0.16 1xrhB1 ILE 334 HD13 -0.03 -0.05 -0.08 -0.04 0.88 0.68 1xrhB1 SER 335 H -0.22 0.27 -0.46 -0.55 8.46 7.50 1xrhB1 SER 335 HA -0.08 0.02 0.63 -0.75 4.49 4.31 1xrhB1 SER 335 HB2 -0.04 -0.17 0.18 -0.04 3.95 3.87 1xrhB1 SER 335 HB3 -0.07 0.25 0.16 -0.04 3.93 4.24 1xrhB1 ASP 336 H -0.06 -0.02 0.15 -0.55 8.40 7.93 1xrhB1 ASP 336 HA -0.08 0.31 0.85 -0.75 4.63 4.96 1xrhB1 ASP 336 HB2 -0.04 -0.08 0.06 -0.04 2.71 2.61 1xrhB1 ASP 336 HB3 -0.04 -0.00 0.06 -0.04 2.70 2.68 1xrhB1 ALA 337 H -0.06 -0.06 -0.01 -0.55 8.40 7.73 1xrhB1 ALA 337 HA -0.04 0.06 0.42 -0.75 4.34 4.02 1xrhB1 ALA 337 HB3 0.03 -0.01 -0.06 -0.04 1.41 1.33 1xrhB1 LEU 338 H -0.06 0.05 0.14 -0.55 8.37 7.95 1xrhB1 LEU 338 HA 0.13 0.21 0.60 -0.75 4.35 4.53 1xrhB1 LEU 338 HB2 -0.08 -0.08 0.13 -0.04 1.64 1.57 1xrhB1 LEU 338 HB3 0.27 0.02 -0.09 -0.04 1.64 1.80 1xrhB1 LEU 338 HG 0.01 -0.01 -0.01 -0.04 1.64 1.59 1xrhB1 LEU 338 HD13 0.09 0.03 0.02 -0.04 0.93 1.02 1xrhB1 LEU 338 HD23 0.06 0.03 -0.15 -0.04 0.89 0.78 1xrhB1 TYR 339 H -0.27 0.13 0.01 -0.55 8.29 7.61 1xrhB1 TYR 339 HA 0.12 0.03 0.36 -0.75 4.56 4.31 1xrhB1 TYR 339 HB2 0.08 0.09 -0.13 -0.04 3.06 3.06 1xrhB1 TYR 339 HB3 0.06 0.22 -0.02 -0.04 2.98 3.20 1xrhB1 TYR 339 HD2 0.05 0.05 -0.44 -0.04 7.15 6.76 1xrhB1 TYR 339 HE2 0.02 0.04 -0.05 -0.04 6.85 6.82 1xrhB1 ASN 340 H 0.11 0.11 0.01 -0.55 8.53 8.21 1xrhB1 ASN 340 HA 0.01 0.11 0.56 -0.75 4.76 4.68 1xrhB1 ASN 340 HB2 0.04 -0.16 0.18 -0.04 2.88 2.89 1xrhB1 ASN 340 HB3 0.03 0.03 0.02 -0.04 2.79 2.84 1xrhB1 ASN 340 HD21 0.23 0.05 -0.03 -0.04 7.03 7.24 1xrhB1 ASN 340 HD22 0.06 -0.02 0.02 -0.04 7.74 7.75 1xrhB1 THR 341 H 0.05 0.03 0.07 -0.55 8.28 7.88 1xrhB1 THR 341 HA 0.01 0.09 0.57 -0.75 4.39 4.31 1xrhB1 THR 341 HB -0.13 0.12 -0.03 -0.04 4.32 4.25 1xrhB1 THR 341 HG23 -0.03 -0.00 0.00 -0.04 1.22 1.15 1xrhB1 SER 342 H 0.01 0.14 0.14 -0.55 8.46 8.21 1xrhB1 SER 342 HA 0.16 0.17 0.70 -0.75 4.49 4.77 1xrhB1 SER 342 HB2 0.22 0.11 -0.01 -0.04 3.95 4.23 1xrhB1 SER 342 HB3 0.05 0.02 0.09 -0.04 3.93 4.05 1xrhB1 TYR 343 H 0.20 0.18 0.06 -0.55 8.29 8.18 1xrhB1 TYR 343 HA -0.28 0.20 0.67 -0.75 4.56 4.40 1xrhB1 TYR 343 HB2 0.07 0.00 0.07 -0.04 3.06 3.17 1xrhB1 TYR 343 HB3 -0.12 0.06 0.17 -0.04 2.98 3.05 1xrhB1 TYR 343 HD2 0.07 0.01 -0.02 -0.04 7.15 7.16 1xrhB1 TYR 343 HE2 -0.01 0.02 -0.09 -0.04 6.85 6.73 1xrhB1 GLU 344 H -0.02 -0.00 -0.53 -0.55 8.60 7.49 1xrhB1 GLU 344 HA 0.04 0.17 0.26 -0.75 4.29 4.00 1xrhB1 GLU 344 HB2 0.03 -0.07 0.00 -0.04 2.09 2.01 1xrhB1 GLU 344 HB3 0.01 0.02 0.01 -0.04 1.99 2.00 1xrhB1 GLU 344 HG2 0.06 -0.01 -0.00 -0.04 2.34 2.35 1xrhB1 GLU 344 HG3 0.05 0.05 0.02 -0.04 2.34 2.41