============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TRP 1 1.040 14.839 58.694 35.354 -99.200 -91.000 TRP6 1 1.020 12.600 58.210 35.996 -99.200 -91.000 TYR 11 0.840 -1.161 32.605 22.245 -99.200 -91.000 PHE 23 1.000 -3.377 36.085 29.477 -99.200 -91.000 PHE 58 1.000 13.713 31.437 22.432 -99.200 -91.000 HIS 62 0.900 26.916 21.196 23.690 -99.200 -91.000 HIS 64 0.900 31.954 23.825 22.291 -99.200 -91.000 TYR 72 0.840 41.713 31.820 15.355 -99.200 -91.000 PHE 88 1.000 19.220 30.481 22.334 -99.200 -91.000 TYR 109 0.840 38.981 36.054 29.652 -99.200 -91.000 PHE 140 1.000 33.504 18.280 39.860 -99.200 -91.000 TYR 141 0.840 32.614 24.472 48.773 -99.200 -91.000 PHE 151 1.000 31.751 21.524 38.305 -99.200 -91.000 HIS 181 0.900 28.563 10.388 23.582 -99.200 -91.000 HIS 200 0.900 20.389 16.651 35.847 -99.200 -91.000 HIS 202 0.900 21.725 17.856 29.218 -99.200 -91.000 HIS 205 0.900 25.640 13.326 18.987 -99.200 -91.000 PHE 217 1.000 15.995 0.785 32.144 -99.200 -91.000 PHE 218 1.000 19.776 3.986 32.771 -99.200 -91.000 HIS 233 0.900 24.047 18.702 13.665 -99.200 -91.000 PHE 252 1.000 14.091 21.892 20.132 -99.200 -91.000 HIS 256 0.900 27.411 29.676 18.047 -99.200 -91.000 HIS 259 0.900 34.942 23.719 14.432 -99.200 -91.000 TYR 279 0.840 4.098 25.772 15.607 -99.200 -91.000 PHE 293 1.000 14.548 26.849 21.241 -99.200 -91.000 PHE 319 1.000 8.779 32.688 18.986 -99.200 -91.000 TRP 325 1.040 15.397 34.800 9.747 -99.200 -91.000 TRP6 325 1.020 17.635 34.722 10.489 -99.200 -91.000 TRP 342 1.040 26.676 31.897 4.275 -99.200 -91.000 TRP6 342 1.020 26.963 33.425 6.018 -99.200 -91.000 TYR 352 0.840 10.552 44.527 19.683 -99.200 -91.000 TYR 361 0.840 18.142 40.992 17.447 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrfA1 TRP 0 HA -0.01 -0.06 0.21 -0.75 4.62 4.01 1xrfA1 TRP 0 HB2 -0.01 0.03 -0.06 -0.04 3.23 3.15 1xrfA1 TRP 0 HB3 -0.01 -0.01 0.04 -0.04 3.23 3.21 1xrfA1 TRP 0 HD1 -0.01 -0.00 0.02 -0.04 7.22 7.19 1xrfA1 TRP 0 HE1 -0.01 -0.02 0.01 -0.04 10.20 10.14 1xrfA1 TRP 0 HE3 -0.01 0.02 -0.57 -0.04 7.59 6.99 1xrfA1 TRP 0 HZ2 -0.01 -0.01 -0.00 -0.04 7.44 7.38 1xrfA1 TRP 0 HZ3 -0.01 -0.04 -0.04 -0.04 7.13 7.00 1xrfA1 TRP 0 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.13 1xrfA1 MET 1 H 0.19 0.22 0.14 -0.55 8.47 8.47 1xrfA1 MET 1 HA -0.03 0.14 0.80 -0.75 4.52 4.67 1xrfA1 MET 1 HB2 0.03 0.01 0.10 -0.04 2.15 2.26 1xrfA1 MET 1 HB3 0.00 -0.02 0.10 -0.04 2.03 2.07 1xrfA1 MET 1 HG2 -0.06 0.03 -0.25 -0.04 2.63 2.30 1xrfA1 MET 1 HG3 -0.04 -0.03 -0.02 -0.04 2.56 2.44 1xrfA1 MET 1 HE3 -0.17 0.01 -0.04 -0.04 2.10 1.85 1xrfA1 LEU 2 H 0.19 0.20 0.21 -0.55 8.37 8.42 1xrfA1 LEU 2 HA 0.17 0.18 0.83 -0.75 4.35 4.77 1xrfA1 LEU 2 HB2 0.45 0.02 0.11 -0.04 1.64 2.17 1xrfA1 LEU 2 HB3 0.15 0.05 -0.05 -0.04 1.64 1.75 1xrfA1 LEU 2 HG 0.08 0.02 -0.01 -0.04 1.64 1.69 1xrfA1 LEU 2 HD13 0.08 0.00 -0.02 -0.04 0.93 0.95 1xrfA1 LEU 2 HD23 0.00 -0.01 0.08 -0.04 0.89 0.92 1xrfA1 LYS 3 H 0.06 0.16 0.22 -0.55 8.42 8.30 1xrfA1 LYS 3 HA 0.02 0.33 1.15 -0.75 4.32 5.07 1xrfA1 LYS 3 HB2 0.03 0.09 0.09 -0.04 1.87 2.04 1xrfA1 LYS 3 HB3 0.01 -0.00 -0.00 -0.04 1.79 1.76 1xrfA1 LYS 3 HG2 0.03 0.04 -0.05 -0.04 1.46 1.43 1xrfA1 LYS 3 HG3 0.06 -0.11 -0.26 -0.04 1.46 1.12 1xrfA1 LYS 3 HD2 0.02 0.10 -0.14 -0.04 1.69 1.64 1xrfA1 LYS 3 HD3 0.02 -0.04 -0.09 -0.04 1.68 1.52 1xrfA1 LYS 3 HE2 0.03 -0.03 -0.06 -0.04 2.99 2.89 1xrfA1 LYS 3 HE3 0.06 -0.02 -0.05 -0.04 2.99 2.93 1xrfA1 LEU 4 H -0.01 0.68 0.40 -0.55 8.37 8.89 1xrfA1 LEU 4 HA -0.03 0.24 1.03 -0.75 4.35 4.84 1xrfA1 LEU 4 HB2 -0.03 0.06 -0.09 -0.04 1.64 1.54 1xrfA1 LEU 4 HB3 -0.03 -0.05 0.10 -0.04 1.64 1.62 1xrfA1 LEU 4 HG -0.06 -0.08 -0.42 -0.04 1.64 1.04 1xrfA1 LEU 4 HD13 -0.09 0.03 -0.17 -0.04 0.93 0.66 1xrfA1 LEU 4 HD23 -0.06 0.02 -0.16 -0.04 0.89 0.65 1xrfA1 ILE 5 H -0.04 0.74 0.37 -0.55 8.25 8.77 1xrfA1 ILE 5 HA -0.03 0.35 1.16 -0.75 4.18 4.91 1xrfA1 ILE 5 HB -0.03 -0.04 0.10 -0.04 1.89 1.88 1xrfA1 ILE 5 HG12 -0.01 -0.00 -0.16 -0.04 1.49 1.27 1xrfA1 ILE 5 HG13 -0.02 -0.04 -0.30 -0.04 1.21 0.81 1xrfA1 ILE 5 HG23 -0.02 0.02 -0.27 -0.04 0.93 0.62 1xrfA1 ILE 5 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.72 1xrfA1 VAL 6 H -0.04 0.71 0.27 -0.55 8.24 8.63 1xrfA1 VAL 6 HA -0.09 0.15 0.91 -0.75 4.13 4.34 1xrfA1 VAL 6 HB -0.04 -0.06 0.21 -0.04 2.12 2.19 1xrfA1 VAL 6 HG13 -0.06 -0.00 -0.15 -0.04 0.97 0.72 1xrfA1 VAL 6 HG23 -0.08 0.02 -0.14 -0.04 0.95 0.71 1xrfA1 LYS 7 H -0.05 0.72 0.36 -0.55 8.42 8.90 1xrfA1 LYS 7 HA -0.01 0.11 0.88 -0.75 4.32 4.55 1xrfA1 LYS 7 HB2 -0.02 0.06 0.05 -0.04 1.87 1.92 1xrfA1 LYS 7 HB3 -0.01 -0.02 -0.02 -0.04 1.79 1.70 1xrfA1 LYS 7 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.36 1xrfA1 LYS 7 HG3 -0.02 -0.00 -0.22 -0.04 1.46 1.18 1xrfA1 LYS 7 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 1xrfA1 LYS 7 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.56 1xrfA1 LYS 7 HE2 -0.01 0.21 0.09 -0.04 2.99 3.23 1xrfA1 LYS 7 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1xrfA1 ASN 8 H 0.00 0.16 0.13 -0.55 8.53 8.27 1xrfA1 ASN 8 HA -0.00 0.03 0.28 -0.75 4.76 4.32 1xrfA1 ASN 8 HB2 -0.00 0.06 -0.06 -0.04 2.88 2.84 1xrfA1 ASN 8 HB3 -0.00 -0.02 0.15 -0.04 2.79 2.88 1xrfA1 ASN 8 HD21 -0.01 0.04 -0.06 -0.04 7.03 6.96 1xrfA1 ASN 8 HD22 -0.00 -0.02 -0.08 -0.04 7.74 7.59 1xrfA1 GLY 9 H -0.00 0.05 -0.51 -0.55 8.43 7.42 1xrfA1 GLY 9 HA2 0.01 0.30 0.52 -0.51 4.01 4.34 1xrfA1 GLY 9 HA3 -0.00 0.00 0.15 -0.51 4.01 3.65 1xrfA1 TYR 10 H 0.08 0.77 0.33 -0.55 8.29 8.92 1xrfA1 TYR 10 HA -0.06 0.12 0.80 -0.75 4.56 4.67 1xrfA1 TYR 10 HB2 -0.06 -0.01 0.07 -0.04 3.06 3.02 1xrfA1 TYR 10 HB3 -0.08 -0.01 0.20 -0.04 2.98 3.05 1xrfA1 TYR 10 HD2 -0.06 -0.02 -0.13 -0.04 7.15 6.90 1xrfA1 TYR 10 HE2 -0.03 -0.03 -0.07 -0.04 6.85 6.67 1xrfA1 VAL 11 H -0.28 0.60 0.25 -0.55 8.24 8.27 1xrfA1 VAL 11 HA -0.04 0.29 0.75 -0.75 4.13 4.37 1xrfA1 VAL 11 HB 0.14 -0.03 0.06 -0.04 2.12 2.25 1xrfA1 VAL 11 HG13 0.01 -0.00 -0.29 -0.04 0.97 0.65 1xrfA1 VAL 11 HG23 0.04 0.00 -0.14 -0.04 0.95 0.82 1xrfA1 ILE 12 H 0.01 0.75 0.32 -0.55 8.25 8.78 1xrfA1 ILE 12 HA 0.00 0.19 0.96 -0.75 4.18 4.58 1xrfA1 ILE 12 HB 0.11 0.02 0.14 -0.04 1.89 2.12 1xrfA1 ILE 12 HG12 0.15 0.02 -0.18 -0.04 1.49 1.43 1xrfA1 ILE 12 HG13 0.13 0.06 -0.42 -0.04 1.21 0.93 1xrfA1 ILE 12 HG23 0.10 -0.02 -0.06 -0.04 0.93 0.91 1xrfA1 ILE 12 HD13 0.22 -0.02 -0.12 -0.04 0.88 0.92 1xrfA1 ASP 13 H 0.03 0.71 0.09 -0.55 8.40 8.68 1xrfA1 ASP 13 HA 0.05 0.22 0.76 -0.75 4.63 4.90 1xrfA1 ASP 13 HB2 0.01 0.10 -0.03 -0.04 2.71 2.74 1xrfA1 ASP 13 HB3 -0.00 0.01 0.11 -0.04 2.70 2.78 1xrfA1 PRO 14 HA 0.04 0.03 0.41 -0.51 4.44 4.41 1xrfA1 PRO 14 HB2 0.04 0.07 0.07 -0.04 2.28 2.43 1xrfA1 PRO 14 HB3 0.05 0.05 0.11 -0.04 2.02 2.18 1xrfA1 PRO 14 HG2 0.08 0.06 -0.00 -0.04 2.03 2.12 1xrfA1 PRO 14 HG3 0.07 0.02 0.05 -0.04 2.03 2.13 1xrfA1 PRO 14 HD2 0.07 0.16 0.16 -0.04 3.68 4.03 1xrfA1 PRO 14 HD3 0.08 0.22 -0.24 -0.04 3.65 3.67 1xrfA1 SER 15 H 0.03 0.15 -0.17 -0.55 8.46 7.93 1xrfA1 SER 15 HA 0.02 0.12 0.32 -0.75 4.49 4.19 1xrfA1 SER 15 HB2 0.01 0.07 0.05 -0.04 3.95 4.05 1xrfA1 SER 15 HB3 0.02 0.10 0.12 -0.04 3.93 4.13 1xrfA1 GLN 16 H 0.01 0.28 -0.41 -0.55 8.47 7.81 1xrfA1 GLN 16 HA -0.00 0.22 0.81 -0.75 4.36 4.63 1xrfA1 GLN 16 HB2 -0.01 0.00 0.01 -0.04 2.15 2.10 1xrfA1 GLN 16 HB3 -0.02 0.01 0.07 -0.04 2.02 2.04 1xrfA1 GLN 16 HG2 -0.01 0.10 -0.08 -0.04 2.40 2.37 1xrfA1 GLN 16 HG3 -0.01 -0.12 -0.19 -0.04 2.39 2.03 1xrfA1 GLN 16 HE21 -0.05 0.13 -0.25 -0.04 6.97 6.75 1xrfA1 GLN 16 HE22 -0.03 -0.09 -0.18 -0.04 7.69 7.35 1xrfA1 ASN 17 H 0.02 0.41 -0.14 -0.55 8.53 8.26 1xrfA1 ASN 17 HA 0.03 -0.01 0.29 -0.75 4.76 4.32 1xrfA1 ASN 17 HB2 0.02 0.02 -0.10 -0.04 2.88 2.78 1xrfA1 ASN 17 HB3 0.01 0.15 0.07 -0.04 2.79 2.98 1xrfA1 ASN 17 HD21 0.02 -0.05 0.04 -0.04 7.03 7.01 1xrfA1 ASN 17 HD22 0.02 0.02 0.05 -0.04 7.74 7.79 1xrfA1 LEU 18 H 0.02 0.33 -0.15 -0.55 8.37 8.02 1xrfA1 LEU 18 HA 0.04 0.18 0.72 -0.75 4.35 4.53 1xrfA1 LEU 18 HB2 -0.04 0.12 -0.16 -0.04 1.64 1.52 1xrfA1 LEU 18 HB3 -0.01 -0.09 0.04 -0.04 1.64 1.54 1xrfA1 LEU 18 HG -0.13 -0.01 -0.13 -0.04 1.64 1.33 1xrfA1 LEU 18 HD13 0.03 -0.01 -0.45 -0.04 0.93 0.47 1xrfA1 LEU 18 HD23 -0.28 0.01 -0.09 -0.04 0.89 0.49 1xrfA1 GLU 19 H 0.13 0.32 0.14 -0.55 8.60 8.64 1xrfA1 GLU 19 HA -0.05 0.43 0.50 -0.75 4.29 4.42 1xrfA1 GLU 19 HB2 -0.01 0.01 0.18 -0.04 2.09 2.23 1xrfA1 GLU 19 HB3 0.05 0.03 -0.21 -0.04 1.99 1.82 1xrfA1 GLU 19 HG2 0.08 0.01 -0.10 -0.04 2.34 2.29 1xrfA1 GLU 19 HG3 0.10 -0.00 -0.25 -0.04 2.34 2.15 1xrfA1 GLY 20 H -0.64 0.60 0.28 -0.55 8.43 8.12 1xrfA1 GLY 20 HA2 -0.38 0.01 0.36 -0.51 4.01 3.48 1xrfA1 GLY 20 HA3 -0.56 0.15 0.56 -0.51 4.01 3.65 1xrfA1 GLU 21 H -0.39 0.15 0.14 -0.55 8.60 7.95 1xrfA1 GLU 21 HA -0.17 0.33 0.70 -0.75 4.29 4.39 1xrfA1 GLU 21 HB2 -0.19 -0.04 0.25 -0.04 2.09 2.07 1xrfA1 GLU 21 HB3 -0.10 -0.01 0.05 -0.04 1.99 1.89 1xrfA1 GLU 21 HG2 0.09 0.10 -0.03 -0.04 2.34 2.46 1xrfA1 GLU 21 HG3 0.09 -0.07 0.07 -0.04 2.34 2.38 1xrfA1 PHE 22 H -0.08 0.43 0.32 -0.55 8.34 8.47 1xrfA1 PHE 22 HA -0.04 0.07 0.74 -0.75 4.62 4.64 1xrfA1 PHE 22 HB2 -0.09 -0.02 -0.07 -0.04 3.15 2.93 1xrfA1 PHE 22 HB3 -0.05 0.11 -0.10 -0.04 3.06 2.97 1xrfA1 PHE 22 HD2 -0.09 -0.01 -0.34 -0.04 7.28 6.80 1xrfA1 PHE 22 HE2 -0.06 -0.03 -0.25 -0.04 7.38 7.00 1xrfA1 PHE 22 HZ -0.04 0.03 -0.11 -0.04 7.32 7.17 1xrfA1 ASP 23 H 0.12 0.44 0.29 -0.55 8.40 8.71 1xrfA1 ASP 23 HA 0.03 0.26 0.96 -0.75 4.63 5.12 1xrfA1 ASP 23 HB2 0.03 0.05 -0.05 -0.04 2.71 2.70 1xrfA1 ASP 23 HB3 0.01 0.07 -0.00 -0.04 2.70 2.74 1xrfA1 ILE 24 H -0.01 0.57 0.27 -0.55 8.25 8.54 1xrfA1 ILE 24 HA -0.02 0.31 1.12 -0.75 4.18 4.83 1xrfA1 ILE 24 HB -0.03 -0.09 0.04 -0.04 1.89 1.77 1xrfA1 ILE 24 HG12 -0.02 0.07 -0.23 -0.04 1.49 1.27 1xrfA1 ILE 24 HG13 -0.00 -0.03 -0.31 -0.04 1.21 0.83 1xrfA1 ILE 24 HG23 -0.03 0.02 -0.22 -0.04 0.93 0.65 1xrfA1 ILE 24 HD13 -0.02 0.00 -0.18 -0.04 0.88 0.65 1xrfA1 LEU 25 H -0.02 0.76 0.29 -0.55 8.37 8.85 1xrfA1 LEU 25 HA -0.02 0.22 0.98 -0.75 4.35 4.78 1xrfA1 LEU 25 HB2 -0.01 -0.03 -0.03 -0.04 1.64 1.52 1xrfA1 LEU 25 HB3 -0.02 -0.07 0.19 -0.04 1.64 1.70 1xrfA1 LEU 25 HG -0.01 -0.01 -0.35 -0.04 1.64 1.23 1xrfA1 LEU 25 HD13 -0.01 0.04 -0.09 -0.04 0.93 0.83 1xrfA1 LEU 25 HD23 -0.01 -0.00 -0.14 -0.04 0.89 0.70 1xrfA1 VAL 26 H -0.02 0.80 0.37 -0.55 8.24 8.84 1xrfA1 VAL 26 HA -0.02 0.22 0.93 -0.75 4.13 4.51 1xrfA1 VAL 26 HB -0.02 -0.02 0.13 -0.04 2.12 2.17 1xrfA1 VAL 26 HG13 -0.01 -0.00 -0.29 -0.04 0.97 0.63 1xrfA1 VAL 26 HG23 -0.03 -0.00 -0.25 -0.04 0.95 0.63 1xrfA1 GLU 27 H -0.01 0.68 0.20 -0.55 8.60 8.93 1xrfA1 GLU 27 HA 0.01 0.26 1.03 -0.75 4.29 4.83 1xrfA1 GLU 27 HB2 -0.00 0.01 0.05 -0.04 2.09 2.11 1xrfA1 GLU 27 HB3 0.01 0.03 -0.02 -0.04 1.99 1.97 1xrfA1 GLU 27 HG2 0.01 0.05 -0.05 -0.04 2.34 2.31 1xrfA1 GLU 27 HG3 -0.00 -0.09 -0.31 -0.04 2.34 1.90 1xrfA1 ASN 28 H 0.02 0.79 0.29 -0.55 8.53 9.09 1xrfA1 ASN 28 HA 0.01 0.07 0.39 -0.75 4.76 4.48 1xrfA1 ASN 28 HB2 -0.01 -0.04 -0.03 -0.04 2.88 2.76 1xrfA1 ASN 28 HB3 -0.01 0.11 -0.00 -0.04 2.79 2.84 1xrfA1 ASN 28 HD21 -0.04 -0.02 0.04 -0.04 7.03 6.97 1xrfA1 ASN 28 HD22 -0.03 -0.00 0.04 -0.04 7.74 7.70 1xrfA1 GLY 29 H 0.00 0.03 -0.37 -0.55 8.43 7.55 1xrfA1 GLY 29 HA2 -0.00 0.07 -0.06 -0.51 4.01 3.51 1xrfA1 GLY 29 HA3 -0.00 0.16 0.33 -0.51 4.01 3.99 1xrfA1 LYS 30 H -0.01 0.44 -0.35 -0.55 8.42 7.95 1xrfA1 LYS 30 HA -0.01 0.20 0.81 -0.75 4.32 4.57 1xrfA1 LYS 30 HB2 -0.01 0.02 -0.09 -0.04 1.87 1.75 1xrfA1 LYS 30 HB3 -0.01 0.02 -0.19 -0.04 1.79 1.57 1xrfA1 LYS 30 HG2 -0.01 -0.01 -0.30 -0.04 1.46 1.10 1xrfA1 LYS 30 HG3 -0.01 0.07 -0.27 -0.04 1.46 1.21 1xrfA1 LYS 30 HD2 -0.01 -0.07 -0.04 -0.04 1.69 1.52 1xrfA1 LYS 30 HD3 -0.01 0.25 -0.01 -0.04 1.68 1.86 1xrfA1 LYS 30 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1xrfA1 LYS 30 HE3 -0.01 0.05 -0.02 -0.04 2.99 2.96 1xrfA1 ILE 31 H -0.02 0.72 0.06 -0.55 8.25 8.47 1xrfA1 ILE 31 HA -0.02 0.04 0.54 -0.75 4.18 3.98 1xrfA1 ILE 31 HB -0.02 0.06 -0.00 -0.04 1.89 1.88 1xrfA1 ILE 31 HG12 -0.02 0.11 -0.21 -0.04 1.49 1.34 1xrfA1 ILE 31 HG13 -0.02 0.02 -0.21 -0.04 1.21 0.95 1xrfA1 ILE 31 HG23 -0.03 0.02 -0.26 -0.04 0.93 0.61 1xrfA1 ILE 31 HD13 -0.02 -0.02 -0.18 -0.04 0.88 0.61 1xrfA1 LYS 32 H -0.02 0.62 0.42 -0.55 8.42 8.89 1xrfA1 LYS 32 HA -0.02 0.14 0.89 -0.75 4.32 4.58 1xrfA1 LYS 32 HB2 -0.01 0.02 -0.06 -0.04 1.87 1.77 1xrfA1 LYS 32 HB3 -0.02 0.01 -0.04 -0.04 1.79 1.70 1xrfA1 LYS 32 HG2 -0.01 -0.03 -0.09 -0.04 1.46 1.29 1xrfA1 LYS 32 HG3 -0.02 -0.02 -0.20 -0.04 1.46 1.18 1xrfA1 LYS 32 HD2 -0.02 0.01 0.10 -0.04 1.69 1.74 1xrfA1 LYS 32 HD3 -0.01 0.04 -0.02 -0.04 1.68 1.65 1xrfA1 LYS 32 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1xrfA1 LYS 32 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1xrfA1 LYS 33 H -0.03 0.35 0.28 -0.55 8.42 8.47 1xrfA1 LYS 33 HA -0.05 0.12 0.61 -0.75 4.32 4.25 1xrfA1 LYS 33 HB2 -0.03 0.15 -0.27 -0.04 1.87 1.68 1xrfA1 LYS 33 HB3 -0.02 -0.10 -0.07 -0.04 1.79 1.56 1xrfA1 LYS 33 HG2 -0.04 -0.04 -0.31 -0.04 1.46 1.03 1xrfA1 LYS 33 HG3 -0.04 0.04 0.02 -0.04 1.46 1.44 1xrfA1 LYS 33 HD2 -0.02 0.02 -0.06 -0.04 1.69 1.59 1xrfA1 LYS 33 HD3 -0.02 -0.05 -0.11 -0.04 1.68 1.46 1xrfA1 LYS 33 HE2 -0.02 0.00 -0.11 -0.04 2.99 2.82 1xrfA1 LYS 33 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.91 1xrfA1 ILE 34 H -0.09 0.27 0.13 -0.55 8.25 8.01 1xrfA1 ILE 34 HA -0.07 0.35 0.95 -0.75 4.18 4.66 1xrfA1 ILE 34 HB -0.21 -0.02 0.08 -0.04 1.89 1.69 1xrfA1 ILE 34 HG12 -0.07 0.04 -0.06 -0.04 1.49 1.36 1xrfA1 ILE 34 HG13 -0.08 -0.10 -0.34 -0.04 1.21 0.65 1xrfA1 ILE 34 HG23 -0.29 0.01 -0.18 -0.04 0.93 0.42 1xrfA1 ILE 34 HD13 -0.08 0.02 -0.10 -0.04 0.88 0.67 1xrfA1 ASP 35 H -0.01 0.60 0.20 -0.55 8.40 8.64 1xrfA1 ASP 35 HA -0.06 0.09 0.69 -0.75 4.63 4.60 1xrfA1 ASP 35 HB2 -0.03 -0.05 -0.43 -0.04 2.71 2.16 1xrfA1 ASP 35 HB3 0.01 0.08 -0.25 -0.04 2.70 2.50 1xrfA1 LYS 36 H 0.19 0.13 0.16 -0.55 8.42 8.35 1xrfA1 LYS 36 HA 0.17 0.08 0.69 -0.75 4.32 4.51 1xrfA1 LYS 36 HB2 0.08 0.01 0.13 -0.04 1.87 2.04 1xrfA1 LYS 36 HB3 0.04 -0.01 0.07 -0.04 1.79 1.85 1xrfA1 LYS 36 HG2 0.01 0.15 0.14 -0.04 1.46 1.72 1xrfA1 LYS 36 HG3 0.24 -0.03 0.12 -0.04 1.46 1.74 1xrfA1 LYS 36 HD2 0.06 0.00 0.05 -0.04 1.69 1.76 1xrfA1 LYS 36 HD3 0.04 -0.01 0.04 -0.04 1.68 1.71 1xrfA1 LYS 36 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.96 1xrfA1 LYS 36 HE3 -0.02 -0.01 0.05 -0.04 2.99 2.98 1xrfA1 ASN 37 H 0.04 0.04 0.10 -0.55 8.53 8.16 1xrfA1 ASN 37 HA 0.02 -0.13 0.46 -0.75 4.76 4.36 1xrfA1 ASN 37 HB2 0.02 0.09 -0.09 -0.04 2.88 2.85 1xrfA1 ASN 37 HB3 0.01 -0.00 -0.04 -0.04 2.79 2.72 1xrfA1 ASN 37 HD21 0.00 0.01 -0.00 -0.04 7.03 7.00 1xrfA1 ASN 37 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 1xrfA1 ILE 38 H 0.01 0.15 0.08 -0.55 8.25 7.94 1xrfA1 ILE 38 HA 0.00 0.22 0.77 -0.75 4.18 4.42 1xrfA1 ILE 38 HB 0.00 -0.08 -0.13 -0.04 1.89 1.63 1xrfA1 ILE 38 HG12 0.00 0.09 -0.20 -0.04 1.49 1.34 1xrfA1 ILE 38 HG13 0.02 -0.00 -0.69 -0.04 1.21 0.49 1xrfA1 ILE 38 HG23 -0.01 -0.01 -0.27 -0.04 0.93 0.61 1xrfA1 ILE 38 HD13 -0.01 -0.04 -0.38 -0.04 0.88 0.40 1xrfA1 LEU 39 H -0.00 0.34 0.03 -0.55 8.37 8.18 1xrfA1 LEU 39 HA -0.01 0.09 0.51 -0.75 4.35 4.19 1xrfA1 LEU 39 HB2 -0.00 0.02 -0.20 -0.04 1.64 1.42 1xrfA1 LEU 39 HB3 -0.00 -0.00 -0.01 -0.04 1.64 1.59 1xrfA1 LEU 39 HG -0.01 0.02 -0.25 -0.04 1.64 1.36 1xrfA1 LEU 39 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1xrfA1 LEU 39 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.76 1xrfA1 VAL 40 H -0.01 0.28 0.08 -0.55 8.24 8.05 1xrfA1 VAL 40 HA -0.00 0.17 0.70 -0.75 4.13 4.24 1xrfA1 VAL 40 HB 0.00 0.08 0.07 -0.04 2.12 2.24 1xrfA1 VAL 40 HG13 -0.00 -0.02 -0.25 -0.04 0.97 0.66 1xrfA1 VAL 40 HG23 -0.00 0.01 -0.22 -0.04 0.95 0.70 1xrfA1 PRO 41 HA -0.01 0.05 0.60 -0.51 4.44 4.58 1xrfA1 PRO 41 HB2 0.00 0.06 -0.06 -0.04 2.28 2.23 1xrfA1 PRO 41 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 1xrfA1 PRO 41 HG2 0.01 0.06 0.03 -0.04 2.03 2.09 1xrfA1 PRO 41 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 1xrfA1 PRO 41 HD2 0.00 0.12 0.19 -0.04 3.68 3.95 1xrfA1 PRO 41 HD3 0.00 0.15 0.12 -0.04 3.65 3.87 1xrfA1 GLU 42 H -0.02 0.11 0.17 -0.55 8.60 8.31 1xrfA1 GLU 42 HA -0.04 0.04 0.35 -0.75 4.29 3.88 1xrfA1 GLU 42 HB2 0.01 0.12 -0.13 -0.04 2.09 2.05 1xrfA1 GLU 42 HB3 -0.04 0.01 0.21 -0.04 1.99 2.13 1xrfA1 GLU 42 HG2 -0.05 0.02 0.07 -0.04 2.34 2.34 1xrfA1 GLU 42 HG3 -0.02 -0.08 -0.06 -0.04 2.34 2.14 1xrfA1 ALA 43 H -0.02 0.12 -0.08 -0.55 8.40 7.87 1xrfA1 ALA 43 HA -0.01 0.23 0.89 -0.75 4.34 4.69 1xrfA1 ALA 43 HB3 -0.01 0.00 -0.21 -0.04 1.41 1.15 1xrfA1 GLU 44 H -0.02 0.59 0.34 -0.55 8.60 8.96 1xrfA1 GLU 44 HA -0.04 0.08 0.78 -0.75 4.29 4.36 1xrfA1 GLU 44 HB2 -0.04 0.02 0.14 -0.04 2.09 2.17 1xrfA1 GLU 44 HB3 -0.04 0.01 0.16 -0.04 1.99 2.09 1xrfA1 GLU 44 HG2 -0.06 -0.03 -0.32 -0.04 2.34 1.89 1xrfA1 GLU 44 HG3 -0.05 -0.01 0.06 -0.04 2.34 2.30 1xrfA1 ILE 45 H -0.05 0.23 0.17 -0.55 8.25 8.06 1xrfA1 ILE 45 HA -0.05 0.25 1.04 -0.75 4.18 4.66 1xrfA1 ILE 45 HB -0.03 -0.02 0.11 -0.04 1.89 1.90 1xrfA1 ILE 45 HG12 -0.03 0.02 -0.15 -0.04 1.49 1.30 1xrfA1 ILE 45 HG13 -0.03 0.05 -0.42 -0.04 1.21 0.77 1xrfA1 ILE 45 HG23 -0.03 -0.02 -0.21 -0.04 0.93 0.62 1xrfA1 ILE 45 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.78 1xrfA1 ILE 46 H -0.10 0.67 0.33 -0.55 8.25 8.60 1xrfA1 ILE 46 HA -0.15 0.16 0.92 -0.75 4.18 4.35 1xrfA1 ILE 46 HB -0.23 -0.04 0.11 -0.04 1.89 1.69 1xrfA1 ILE 46 HG12 -0.39 0.05 -0.04 -0.04 1.49 1.07 1xrfA1 ILE 46 HG13 -0.21 -0.04 -0.22 -0.04 1.21 0.70 1xrfA1 ILE 46 HG23 -0.52 -0.01 -0.32 -0.04 0.93 0.04 1xrfA1 ILE 46 HD13 -0.49 0.00 -0.13 -0.04 0.88 0.22 1xrfA1 ASP 47 H -0.03 0.22 0.07 -0.55 8.40 8.11 1xrfA1 ASP 47 HA -0.02 0.10 0.78 -0.75 4.63 4.74 1xrfA1 ASP 47 HB2 -0.01 0.02 0.08 -0.04 2.71 2.76 1xrfA1 ASP 47 HB3 0.02 0.04 0.22 -0.04 2.70 2.94 1xrfA1 ALA 48 H -0.02 0.70 0.25 -0.55 8.40 8.78 1xrfA1 ALA 48 HA 0.05 0.18 0.58 -0.75 4.34 4.40 1xrfA1 ALA 48 HB3 -0.01 -0.02 -0.08 -0.04 1.41 1.26 1xrfA1 LYS 49 H 0.01 0.03 -0.36 -0.55 8.42 7.54 1xrfA1 LYS 49 HA 0.01 0.30 0.38 -0.75 4.32 4.25 1xrfA1 LYS 49 HB2 0.00 -0.06 0.08 -0.04 1.87 1.85 1xrfA1 LYS 49 HB3 0.01 0.01 0.05 -0.04 1.79 1.82 1xrfA1 LYS 49 HG2 0.00 0.02 -0.07 -0.04 1.46 1.37 1xrfA1 LYS 49 HG3 0.00 0.03 0.08 -0.04 1.46 1.53 1xrfA1 LYS 49 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 1xrfA1 LYS 49 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 1xrfA1 LYS 49 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 1xrfA1 LYS 49 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.93 1xrfA1 GLY 50 H 0.01 0.19 0.26 -0.55 8.43 8.33 1xrfA1 GLY 50 HA2 -0.01 -0.03 0.36 -0.51 4.01 3.83 1xrfA1 GLY 50 HA3 -0.00 0.07 0.42 -0.51 4.01 3.99 1xrfA1 LEU 51 H -0.01 0.53 -0.12 -0.55 8.37 8.23 1xrfA1 LEU 51 HA -0.08 0.19 1.04 -0.75 4.35 4.75 1xrfA1 LEU 51 HB2 -0.00 -0.02 -0.08 -0.04 1.64 1.50 1xrfA1 LEU 51 HB3 -0.04 0.01 -0.07 -0.04 1.64 1.50 1xrfA1 LEU 51 HG 0.02 0.14 -0.49 -0.04 1.64 1.27 1xrfA1 LEU 51 HD13 0.10 -0.04 -0.15 -0.04 0.93 0.80 1xrfA1 LEU 51 HD23 -0.00 0.03 -0.30 -0.04 0.89 0.58 1xrfA1 ILE 52 H -0.38 0.63 0.41 -0.55 8.25 8.36 1xrfA1 ILE 52 HA -0.08 0.22 1.02 -0.75 4.18 4.58 1xrfA1 ILE 52 HB -1.52 -0.02 0.20 -0.04 1.89 0.51 1xrfA1 ILE 52 HG12 -0.08 0.01 0.03 -0.04 1.49 1.41 1xrfA1 ILE 52 HG13 -0.23 -0.04 -0.06 -0.04 1.21 0.84 1xrfA1 ILE 52 HG23 -0.15 0.02 -0.11 -0.04 0.93 0.64 1xrfA1 ILE 52 HD13 -0.26 -0.01 0.00 -0.04 0.88 0.57 1xrfA1 VAL 53 H -0.04 0.67 0.27 -0.55 8.24 8.59 1xrfA1 VAL 53 HA -0.03 0.26 0.94 -0.75 4.13 4.55 1xrfA1 VAL 53 HB -0.02 -0.06 -0.08 -0.04 2.12 1.93 1xrfA1 VAL 53 HG13 -0.02 -0.00 -0.21 -0.04 0.97 0.70 1xrfA1 VAL 53 HG23 -0.02 -0.01 -0.24 -0.04 0.95 0.64 1xrfA1 CYS 54 H 0.01 0.69 0.37 -0.55 8.50 9.02 1xrfA1 CYS 54 HA 0.05 0.17 0.87 -0.75 4.58 4.91 1xrfA1 CYS 54 HB2 0.16 0.06 0.21 -0.04 2.97 3.37 1xrfA1 CYS 54 HB3 0.15 -0.11 -0.25 -0.04 2.97 2.72 1xrfA1 PRO 55 HA 0.01 0.23 0.61 -0.51 4.44 4.79 1xrfA1 PRO 55 HB2 0.10 0.06 -0.17 -0.04 2.28 2.23 1xrfA1 PRO 55 HB3 0.05 0.01 -0.21 -0.04 2.02 1.82 1xrfA1 PRO 55 HG2 0.07 0.10 -0.04 -0.04 2.03 2.13 1xrfA1 PRO 55 HG3 0.04 -0.13 -0.20 -0.04 2.03 1.69 1xrfA1 PRO 55 HD2 0.12 0.09 0.24 -0.04 3.68 4.09 1xrfA1 PRO 55 HD3 0.06 0.24 0.32 -0.04 3.65 4.24 1xrfA1 GLY 56 H -0.00 0.37 0.04 -0.55 8.43 8.29 1xrfA1 GLY 56 HA2 -0.21 0.06 0.23 -0.51 4.01 3.59 1xrfA1 GLY 56 HA3 -0.05 -0.04 0.13 -0.51 4.01 3.54 1xrfA1 PHE 57 H -0.33 0.42 0.29 -0.55 8.34 8.17 1xrfA1 PHE 57 HA 0.01 0.25 0.31 -0.75 4.62 4.42 1xrfA1 PHE 57 HB2 -0.79 -0.09 -0.21 -0.04 3.15 2.01 1xrfA1 PHE 57 HB3 -0.46 0.01 -0.01 -0.04 3.06 2.56 1xrfA1 PHE 57 HD2 -0.74 0.07 -0.14 -0.04 7.28 6.44 1xrfA1 PHE 57 HE2 -0.41 -0.01 -0.05 -0.04 7.38 6.87 1xrfA1 PHE 57 HZ -0.79 -0.08 -0.11 -0.04 7.32 6.30 1xrfA1 ILE 58 H 0.36 0.76 0.37 -0.55 8.25 9.20 1xrfA1 ILE 58 HA 0.26 0.21 0.94 -0.75 4.18 4.84 1xrfA1 ILE 58 HB 0.16 0.06 0.08 -0.04 1.89 2.15 1xrfA1 ILE 58 HG12 0.10 -0.05 -0.12 -0.04 1.49 1.38 1xrfA1 ILE 58 HG13 0.15 0.08 -0.43 -0.04 1.21 0.97 1xrfA1 ILE 58 HG23 0.07 -0.03 -0.30 -0.04 0.93 0.64 1xrfA1 ILE 58 HD13 0.08 0.00 -0.10 -0.04 0.88 0.82 1xrfA1 ASP 59 H 0.12 0.58 0.22 -0.55 8.40 8.78 1xrfA1 ASP 59 HA 0.10 0.25 1.00 -0.75 4.63 5.22 1xrfA1 ASP 59 HB2 -1.29 0.09 0.02 -0.04 2.71 1.49 1xrfA1 ASP 59 HB3 -0.41 -0.01 0.18 -0.04 2.70 2.42 1xrfA1 ILE 60 H 0.04 0.26 0.11 -0.55 8.25 8.11 1xrfA1 ILE 60 HA -0.04 0.17 0.64 -0.75 4.18 4.19 1xrfA1 ILE 60 HB -0.12 0.04 0.06 -0.04 1.89 1.82 1xrfA1 ILE 60 HG12 -0.00 0.08 -0.01 -0.04 1.49 1.51 1xrfA1 ILE 60 HG13 -0.01 -0.07 -0.24 -0.04 1.21 0.85 1xrfA1 ILE 60 HG23 -0.04 0.05 -0.21 -0.04 0.93 0.69 1xrfA1 ILE 60 HD13 -0.33 0.02 -0.14 -0.04 0.88 0.39 1xrfA1 HIS 61 H 0.03 -0.06 -0.38 -0.55 8.41 7.46 1xrfA1 HIS 61 HA -0.10 0.26 0.68 -0.75 4.63 4.70 1xrfA1 HIS 61 HB2 0.01 0.11 -0.35 -0.04 3.26 2.99 1xrfA1 HIS 61 HB3 -0.01 -0.33 0.05 -0.04 3.20 2.86 1xrfA1 HIS 61 HD2 -0.23 0.03 -0.39 -0.04 6.97 6.33 1xrfA1 HIS 61 HE1 0.07 0.05 -0.14 -0.04 7.75 7.69 1xrfA1 VAL 62 H -0.06 0.60 0.12 -0.55 8.24 8.36 1xrfA1 VAL 62 HA -0.02 0.08 0.93 -0.75 4.13 4.36 1xrfA1 VAL 62 HB -0.10 0.12 -0.09 -0.04 2.12 2.01 1xrfA1 VAL 62 HG13 -0.10 -0.02 -0.29 -0.04 0.97 0.52 1xrfA1 VAL 62 HG23 -0.17 -0.04 -0.22 -0.04 0.95 0.48 1xrfA1 HIS 63 H 0.12 0.74 0.16 -0.55 8.41 8.89 1xrfA1 HIS 63 HA 0.02 0.01 0.87 -0.75 4.63 4.77 1xrfA1 HIS 63 HB2 -0.04 0.18 0.28 -0.04 3.26 3.64 1xrfA1 HIS 63 HB3 -0.04 -0.04 -0.01 -0.04 3.20 3.07 1xrfA1 HIS 63 HD2 -0.06 0.14 -0.37 -0.04 6.97 6.64 1xrfA1 HIS 63 HE1 0.08 -0.01 -0.20 -0.04 7.75 7.58 1xrfA1 LEU 64 H 0.03 0.19 0.02 -0.55 8.37 8.06 1xrfA1 LEU 64 HA 0.05 0.17 0.53 -0.75 4.35 4.34 1xrfA1 LEU 64 HB2 0.01 0.07 -0.04 -0.04 1.64 1.63 1xrfA1 LEU 64 HB3 0.00 -0.06 -0.18 -0.04 1.64 1.36 1xrfA1 LEU 64 HG -0.03 -0.02 -0.30 -0.04 1.64 1.25 1xrfA1 LEU 64 HD13 -0.04 0.01 -0.13 -0.04 0.93 0.73 1xrfA1 LEU 64 HD23 -0.05 0.03 -0.18 -0.04 0.89 0.64 1xrfA1 ARG 65 H 0.05 0.05 -0.21 -0.55 8.46 7.81 1xrfA1 ARG 65 HA -0.00 0.07 0.10 -0.75 4.34 3.75 1xrfA1 ARG 65 HB2 -0.06 0.26 -0.20 -0.04 1.90 1.87 1xrfA1 ARG 65 HB3 -0.11 -0.03 0.08 -0.04 1.80 1.69 1xrfA1 ARG 65 HG2 -0.03 0.00 -0.51 -0.04 1.67 1.09 1xrfA1 ARG 65 HG3 -0.13 -0.01 -0.25 -0.04 1.67 1.24 1xrfA1 ARG 65 HD2 -0.13 -0.03 -0.04 -0.04 3.22 2.98 1xrfA1 ARG 65 HD3 -0.05 -0.05 -0.11 -0.04 3.22 2.96 1xrfA1 ASP 66 H 0.04 0.12 -0.41 -0.55 8.40 7.60 1xrfA1 ASP 66 HA 0.07 -0.10 0.59 -0.75 4.63 4.43 1xrfA1 ASP 66 HB2 0.04 0.19 -0.31 -0.04 2.71 2.60 1xrfA1 ASP 66 HB3 0.06 -0.01 -0.11 -0.04 2.70 2.59 1xrfA1 PRO 67 HA 0.06 -0.04 0.38 -0.51 4.44 4.33 1xrfA1 PRO 67 HB2 -0.10 0.21 0.08 -0.04 2.28 2.43 1xrfA1 PRO 67 HB3 -0.32 -0.02 0.10 -0.04 2.02 1.74 1xrfA1 PRO 67 HG2 -0.03 0.08 -0.36 -0.04 2.03 1.68 1xrfA1 PRO 67 HG3 -0.15 0.00 -0.01 -0.04 2.03 1.83 1xrfA1 PRO 67 HD2 0.07 0.08 0.09 -0.04 3.68 3.89 1xrfA1 PRO 67 HD3 0.21 0.10 0.27 -0.04 3.65 4.19 1xrfA1 GLY 68 H 0.01 0.04 0.19 -0.55 8.43 8.13 1xrfA1 GLY 68 HA2 0.01 0.07 0.37 -0.51 4.01 3.95 1xrfA1 GLY 68 HA3 0.00 0.13 0.45 -0.51 4.01 4.09 1xrfA1 GLN 69 H -0.03 0.64 -0.04 -0.55 8.47 8.49 1xrfA1 GLN 69 HA -0.08 0.12 0.71 -0.75 4.36 4.36 1xrfA1 GLN 69 HB2 -0.15 0.03 0.15 -0.04 2.15 2.14 1xrfA1 GLN 69 HB3 -0.41 -0.07 0.21 -0.04 2.02 1.71 1xrfA1 GLN 69 HG2 0.02 0.05 0.04 -0.04 2.40 2.47 1xrfA1 GLN 69 HG3 -0.02 -0.02 -0.36 -0.04 2.39 1.94 1xrfA1 GLN 69 HE21 0.02 0.00 -0.02 -0.04 6.97 6.94 1xrfA1 GLN 69 HE22 0.04 0.01 -0.02 -0.04 7.69 7.68 1xrfA1 THR 70 H 0.02 0.08 0.02 -0.55 8.28 7.85 1xrfA1 THR 70 HA -0.05 0.54 0.40 -0.75 4.39 4.53 1xrfA1 THR 70 HB 0.04 -0.02 0.13 -0.04 4.32 4.43 1xrfA1 THR 70 HG23 0.06 -0.03 0.12 -0.04 1.22 1.32 1xrfA1 TYR 71 H 0.02 0.04 -0.35 -0.55 8.29 7.45 1xrfA1 TYR 71 HA 0.01 0.13 0.56 -0.75 4.56 4.50 1xrfA1 TYR 71 HB2 0.00 0.05 0.06 -0.04 3.06 3.14 1xrfA1 TYR 71 HB3 0.01 -0.03 0.04 -0.04 2.98 2.96 1xrfA1 TYR 71 HD2 0.00 -0.02 -0.13 -0.04 7.15 6.96 1xrfA1 TYR 71 HE2 0.00 0.02 -0.02 -0.04 6.85 6.82 1xrfA1 LYS 72 H -0.45 0.53 -0.21 -0.55 8.42 7.74 1xrfA1 LYS 72 HA -0.10 0.14 0.48 -0.75 4.32 4.09 1xrfA1 LYS 72 HB2 -0.26 0.16 -0.02 -0.04 1.87 1.70 1xrfA1 LYS 72 HB3 -0.18 -0.08 -0.24 -0.04 1.79 1.25 1xrfA1 LYS 72 HG2 -0.19 -0.07 -0.13 -0.04 1.46 1.02 1xrfA1 LYS 72 HG3 -1.01 -0.06 -0.06 -0.04 1.46 0.29 1xrfA1 LYS 72 HD2 -0.24 0.06 -0.00 -0.04 1.69 1.46 1xrfA1 LYS 72 HD3 -0.15 0.06 -0.04 -0.04 1.68 1.51 1xrfA1 LYS 72 HE2 0.05 -0.07 -0.01 -0.04 2.99 2.91 1xrfA1 LYS 72 HE3 -0.16 -0.00 0.02 -0.04 2.99 2.80 1xrfA1 GLU 73 H -0.11 0.38 -0.03 -0.55 8.60 8.30 1xrfA1 GLU 73 HA 0.01 -0.10 0.30 -0.75 4.29 3.74 1xrfA1 GLU 73 HB2 -0.00 0.07 -0.15 -0.04 2.09 1.97 1xrfA1 GLU 73 HB3 0.00 0.12 -0.30 -0.04 1.99 1.77 1xrfA1 GLU 73 HG2 0.12 0.04 -0.01 -0.04 2.34 2.45 1xrfA1 GLU 73 HG3 0.04 -0.01 0.11 -0.04 2.34 2.44 1xrfA1 ASP 74 H 0.02 0.03 0.19 -0.55 8.40 8.09 1xrfA1 ASP 74 HA 0.02 0.30 0.52 -0.75 4.63 4.72 1xrfA1 ASP 74 HB2 0.03 -0.10 0.20 -0.04 2.71 2.80 1xrfA1 ASP 74 HB3 0.03 0.21 0.03 -0.04 2.70 2.93 1xrfA1 ILE 75 H 0.01 0.19 0.11 -0.55 8.25 8.00 1xrfA1 ILE 75 HA -0.02 0.08 0.34 -0.75 4.18 3.83 1xrfA1 ILE 75 HB -0.06 -0.01 0.10 -0.04 1.89 1.87 1xrfA1 ILE 75 HG12 -0.04 0.03 -0.01 -0.04 1.49 1.43 1xrfA1 ILE 75 HG13 -0.01 -0.08 -0.01 -0.04 1.21 1.06 1xrfA1 ILE 75 HG23 -0.07 0.03 -0.17 -0.04 0.93 0.68 1xrfA1 ILE 75 HD13 -0.13 0.05 0.00 -0.04 0.88 0.77 1xrfA1 GLU 76 H -0.01 0.07 -0.13 -0.55 8.60 7.99 1xrfA1 GLU 76 HA -0.01 0.16 0.40 -0.75 4.29 4.09 1xrfA1 GLU 76 HB2 -0.00 0.03 0.07 -0.04 2.09 2.15 1xrfA1 GLU 76 HB3 0.01 -0.06 0.05 -0.04 1.99 1.95 1xrfA1 GLU 76 HG2 0.01 0.00 -0.19 -0.04 2.34 2.12 1xrfA1 GLU 76 HG3 0.00 0.09 0.03 -0.04 2.34 2.41 1xrfA1 SER 77 H 0.01 0.02 -0.14 -0.55 8.46 7.80 1xrfA1 SER 77 HA 0.02 0.19 0.37 -0.75 4.49 4.32 1xrfA1 SER 77 HB2 0.04 0.26 0.14 -0.04 3.95 4.34 1xrfA1 SER 77 HB3 0.03 0.05 0.07 -0.04 3.93 4.04 1xrfA1 GLY 78 H -0.00 0.58 -0.12 -0.55 8.43 8.34 1xrfA1 GLY 78 HA2 -0.08 -0.04 0.41 -0.51 4.01 3.79 1xrfA1 GLY 78 HA3 -0.06 0.09 0.23 -0.51 4.01 3.77 1xrfA1 SER 79 H -0.03 0.54 -0.23 -0.55 8.46 8.19 1xrfA1 SER 79 HA -0.04 -0.00 0.43 -0.75 4.49 4.13 1xrfA1 SER 79 HB2 -0.02 0.15 0.18 -0.04 3.95 4.23 1xrfA1 SER 79 HB3 -0.02 -0.10 0.02 -0.04 3.93 3.80 1xrfA1 ARG 80 H -0.01 0.46 -0.17 -0.55 8.46 8.20 1xrfA1 ARG 80 HA 0.00 0.11 0.42 -0.75 4.34 4.12 1xrfA1 ARG 80 HB2 0.02 0.11 0.16 -0.04 1.90 2.14 1xrfA1 ARG 80 HB3 0.03 -0.02 -0.03 -0.04 1.80 1.74 1xrfA1 ARG 80 HG2 0.03 0.03 0.02 -0.04 1.67 1.71 1xrfA1 ARG 80 HG3 0.01 0.10 0.05 -0.04 1.67 1.78 1xrfA1 ARG 80 HD2 0.03 -0.06 -0.06 -0.04 3.22 3.09 1xrfA1 ARG 80 HD3 0.04 0.01 -0.00 -0.04 3.22 3.22 1xrfA1 CYS 81 H -0.02 0.63 -0.11 -0.55 8.50 8.45 1xrfA1 CYS 81 HA -0.01 0.02 0.41 -0.75 4.58 4.24 1xrfA1 CYS 81 HB2 -0.11 0.19 0.14 -0.04 2.97 3.14 1xrfA1 CYS 81 HB3 -0.05 -0.22 -0.05 -0.04 2.97 2.61 1xrfA1 ALA 82 H -0.07 0.46 -0.43 -0.55 8.40 7.81 1xrfA1 ALA 82 HA 0.02 -0.09 0.08 -0.75 4.34 3.60 1xrfA1 ALA 82 HB3 -0.03 0.03 0.00 -0.04 1.41 1.38 1xrfA1 VAL 83 H -0.03 0.54 -0.13 -0.55 8.24 8.08 1xrfA1 VAL 83 HA -0.03 0.15 0.24 -0.75 4.13 3.74 1xrfA1 VAL 83 HB 0.02 -0.10 -0.10 -0.04 2.12 1.90 1xrfA1 VAL 83 HG13 0.01 0.04 -0.16 -0.04 0.97 0.82 1xrfA1 VAL 83 HG23 0.02 0.05 -0.02 -0.04 0.95 0.96 1xrfA1 ALA 84 H -0.24 0.51 -0.29 -0.55 8.40 7.84 1xrfA1 ALA 84 HA -1.87 0.03 0.33 -0.75 4.34 2.07 1xrfA1 ALA 84 HB3 -0.42 0.00 0.08 -0.04 1.41 1.03 1xrfA1 GLY 85 H -0.09 0.35 -0.54 -0.55 8.43 7.61 1xrfA1 GLY 85 HA2 -0.06 0.06 0.63 -0.51 4.01 4.14 1xrfA1 GLY 85 HA3 0.15 0.06 0.22 -0.51 4.01 3.92 1xrfA1 GLY 86 H -0.19 0.45 -0.36 -0.55 8.43 7.78 1xrfA1 GLY 86 HA2 -0.33 0.03 0.22 -0.51 4.01 3.42 1xrfA1 GLY 86 HA3 -0.60 0.06 0.49 -0.51 4.01 3.45 1xrfA1 PHE 87 H 0.11 0.56 -0.10 -0.55 8.34 8.36 1xrfA1 PHE 87 HA 0.07 0.12 0.60 -0.75 4.62 4.65 1xrfA1 PHE 87 HB2 -0.01 -0.06 -0.06 -0.04 3.15 2.97 1xrfA1 PHE 87 HB3 0.03 0.04 -0.17 -0.04 3.06 2.92 1xrfA1 PHE 87 HD2 0.08 0.07 -0.37 -0.04 7.28 7.03 1xrfA1 PHE 87 HE2 0.12 0.15 -0.08 -0.04 7.38 7.53 1xrfA1 PHE 87 HZ 0.11 -0.06 -0.07 -0.04 7.32 7.27 1xrfA1 THR 88 H 0.11 0.61 0.22 -0.55 8.28 8.66 1xrfA1 THR 88 HA 0.03 0.23 0.90 -0.75 4.39 4.80 1xrfA1 THR 88 HB 0.01 -0.05 0.08 -0.04 4.32 4.32 1xrfA1 THR 88 HG23 -0.04 0.02 -0.14 -0.04 1.22 1.02 1xrfA1 THR 89 H 0.15 0.35 0.17 -0.55 8.28 8.40 1xrfA1 THR 89 HA 0.03 0.24 0.70 -0.75 4.39 4.60 1xrfA1 THR 89 HB 0.08 -0.03 0.10 -0.04 4.32 4.42 1xrfA1 THR 89 HG23 0.01 0.00 -0.17 -0.04 1.22 1.02 1xrfA1 ILE 90 H -0.01 0.79 0.25 -0.55 8.25 8.74 1xrfA1 ILE 90 HA -0.04 0.16 0.76 -0.75 4.18 4.32 1xrfA1 ILE 90 HB -0.12 -0.04 0.03 -0.04 1.89 1.72 1xrfA1 ILE 90 HG12 -0.04 0.13 -0.08 -0.04 1.49 1.46 1xrfA1 ILE 90 HG13 -0.07 -0.04 -0.25 -0.04 1.21 0.81 1xrfA1 ILE 90 HG23 -0.12 -0.02 -0.21 -0.04 0.93 0.54 1xrfA1 ILE 90 HD13 -0.09 -0.02 -0.22 -0.04 0.88 0.51 1xrfA1 VAL 91 H -0.07 0.53 0.20 -0.55 8.24 8.35 1xrfA1 VAL 91 HA -0.07 0.30 0.97 -0.75 4.13 4.58 1xrfA1 VAL 91 HB -0.08 -0.12 0.06 -0.04 2.12 1.94 1xrfA1 VAL 91 HG13 -0.12 0.03 -0.22 -0.04 0.97 0.62 1xrfA1 VAL 91 HG23 -0.06 0.01 -0.18 -0.04 0.95 0.68 1xrfA1 CYS 92 H -0.07 0.49 0.12 -0.55 8.50 8.48 1xrfA1 CYS 92 HA -0.09 0.24 1.04 -0.75 4.58 5.02 1xrfA1 CYS 92 HB2 -0.04 -0.11 0.06 -0.04 2.97 2.84 1xrfA1 CYS 92 HB3 -0.06 -0.05 -0.10 -0.04 2.97 2.73 1xrfA1 MET 93 H -0.15 0.43 0.28 -0.55 8.47 8.48 1xrfA1 MET 93 HA -0.10 0.17 0.48 -0.75 4.52 4.31 1xrfA1 MET 93 HB2 -0.31 -0.06 -0.03 -0.04 2.15 1.72 1xrfA1 MET 93 HB3 -0.05 -0.01 -0.05 -0.04 2.03 1.87 1xrfA1 MET 93 HG2 -0.23 0.03 -0.13 -0.04 2.63 2.26 1xrfA1 MET 93 HG3 -0.32 -0.02 -0.21 -0.04 2.56 1.96 1xrfA1 MET 93 HE3 -0.15 0.07 -0.31 -0.04 2.10 1.68 1xrfA1 PRO 94 HA 0.01 0.15 0.39 -0.51 4.44 4.48 1xrfA1 PRO 94 HB2 0.03 -0.12 0.02 -0.04 2.28 2.16 1xrfA1 PRO 94 HB3 -0.02 0.32 -0.15 -0.04 2.02 2.13 1xrfA1 PRO 94 HG2 0.02 0.04 -0.13 -0.04 2.03 1.93 1xrfA1 PRO 94 HG3 -0.02 0.20 -0.19 -0.04 2.03 1.98 1xrfA1 PRO 94 HD2 0.00 0.07 0.02 -0.04 3.68 3.72 1xrfA1 PRO 94 HD3 -0.06 0.16 0.11 -0.04 3.65 3.81 1xrfA1 ASN 95 H 0.08 0.10 -0.43 -0.55 8.53 7.74 1xrfA1 ASN 95 HA 0.05 0.13 0.44 -0.75 4.76 4.63 1xrfA1 ASN 95 HB2 0.06 0.00 0.15 -0.04 2.88 3.05 1xrfA1 ASN 95 HB3 0.09 0.29 0.07 -0.04 2.79 3.20 1xrfA1 ASN 95 HD21 -0.03 -0.04 -0.07 -0.04 7.03 6.85 1xrfA1 ASN 95 HD22 0.04 0.02 0.03 -0.04 7.74 7.79 1xrfA1 THR 96 H 0.04 0.17 -0.67 -0.55 8.28 7.27 1xrfA1 THR 96 HA 0.03 0.04 0.42 -0.75 4.39 4.13 1xrfA1 THR 96 HB 0.03 0.14 -0.13 -0.04 4.32 4.32 1xrfA1 THR 96 HG23 0.05 -0.02 -0.24 -0.04 1.22 0.97 1xrfA1 ASN 97 H 0.01 0.57 -0.10 -0.55 8.53 8.46 1xrfA1 ASN 97 HA 0.01 0.04 0.64 -0.75 4.76 4.69 1xrfA1 ASN 97 HB2 0.01 0.05 -0.22 -0.04 2.88 2.69 1xrfA1 ASN 97 HB3 0.01 -0.06 0.06 -0.04 2.79 2.76 1xrfA1 ASN 97 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.94 1xrfA1 ASN 97 HD22 0.02 0.02 -0.03 -0.04 7.74 7.70 1xrfA1 PRO 98 HA 0.00 0.12 0.33 -0.51 4.44 4.38 1xrfA1 PRO 98 HB2 -0.00 0.08 -0.02 -0.04 2.28 2.29 1xrfA1 PRO 98 HB3 -0.01 -0.00 0.10 -0.04 2.02 2.07 1xrfA1 PRO 98 HG2 -0.04 0.00 0.01 -0.04 2.03 1.96 1xrfA1 PRO 98 HG3 -0.04 0.00 0.06 -0.04 2.03 2.01 1xrfA1 PRO 98 HD2 -0.09 0.06 0.30 -0.04 3.68 3.91 1xrfA1 PRO 98 HD3 -0.05 0.07 0.18 -0.04 3.65 3.81 1xrfA1 PRO 99 HA 0.03 0.16 0.52 -0.51 4.44 4.64 1xrfA1 PRO 99 HB2 0.04 -0.07 -0.10 -0.04 2.28 2.10 1xrfA1 PRO 99 HB3 0.03 0.16 0.09 -0.04 2.02 2.26 1xrfA1 PRO 99 HG2 0.03 -0.17 0.02 -0.04 2.03 1.87 1xrfA1 PRO 99 HG3 0.03 0.09 -0.04 -0.04 2.03 2.07 1xrfA1 PRO 99 HD2 0.01 -0.02 0.20 -0.04 3.68 3.84 1xrfA1 PRO 99 HD3 0.02 0.24 0.17 -0.04 3.65 4.04 1xrfA1 ILE 100 H 0.03 0.54 0.25 -0.55 8.25 8.52 1xrfA1 ILE 100 HA 0.04 0.02 0.58 -0.75 4.18 4.06 1xrfA1 ILE 100 HB 0.01 0.05 0.38 -0.04 1.89 2.29 1xrfA1 ILE 100 HG12 0.04 -0.01 -0.04 -0.04 1.49 1.44 1xrfA1 ILE 100 HG13 0.03 -0.04 0.11 -0.04 1.21 1.27 1xrfA1 ILE 100 HG23 0.01 -0.02 -0.05 -0.04 0.93 0.83 1xrfA1 ILE 100 HD13 -0.01 0.01 -0.06 -0.04 0.88 0.78 1xrfA1 ASP 101 H 0.04 0.41 0.21 -0.55 8.40 8.51 1xrfA1 ASP 101 HA 0.10 0.17 0.85 -0.75 4.63 4.99 1xrfA1 ASP 101 HB2 0.07 -0.06 0.11 -0.04 2.71 2.80 1xrfA1 ASP 101 HB3 0.06 0.03 -0.19 -0.04 2.70 2.57 1xrfA1 ASN 102 H 0.05 0.20 0.21 -0.55 8.53 8.45 1xrfA1 ASN 102 HA 0.06 0.21 0.46 -0.75 4.76 4.73 1xrfA1 ASN 102 HB2 0.04 -0.05 0.21 -0.04 2.88 3.03 1xrfA1 ASN 102 HB3 0.04 0.18 -0.01 -0.04 2.79 2.95 1xrfA1 ASN 102 HD21 0.02 0.08 -0.01 -0.04 7.03 7.07 1xrfA1 ASN 102 HD22 0.03 0.05 -0.09 -0.04 7.74 7.68 1xrfA1 THR 103 H 0.04 0.22 0.15 -0.55 8.28 8.14 1xrfA1 THR 103 HA 0.04 0.16 0.22 -0.75 4.39 4.05 1xrfA1 THR 103 HB 0.03 0.11 0.08 -0.04 4.32 4.50 1xrfA1 THR 103 HG23 0.05 0.03 -0.05 -0.04 1.22 1.21 1xrfA1 THR 104 H 0.03 0.05 -0.15 -0.55 8.28 7.67 1xrfA1 THR 104 HA 0.04 0.14 0.55 -0.75 4.39 4.37 1xrfA1 THR 104 HB 0.02 -0.05 0.04 -0.04 4.32 4.29 1xrfA1 THR 104 HG23 0.02 0.03 -0.09 -0.04 1.22 1.13 1xrfA1 VAL 105 H 0.04 0.12 -0.18 -0.55 8.24 7.67 1xrfA1 VAL 105 HA 0.06 0.10 0.46 -0.75 4.13 4.01 1xrfA1 VAL 105 HB 0.04 -0.04 0.11 -0.04 2.12 2.20 1xrfA1 VAL 105 HG13 0.05 0.04 -0.14 -0.04 0.97 0.88 1xrfA1 VAL 105 HG23 0.00 0.03 -0.03 -0.04 0.95 0.90 1xrfA1 VAL 106 H 0.05 0.24 -0.15 -0.55 8.24 7.83 1xrfA1 VAL 106 HA 0.03 0.06 0.31 -0.75 4.13 3.78 1xrfA1 VAL 106 HB 0.02 0.01 0.10 -0.04 2.12 2.21 1xrfA1 VAL 106 HG13 -0.01 0.02 -0.24 -0.04 0.97 0.71 1xrfA1 VAL 106 HG23 0.02 0.03 -0.09 -0.04 0.95 0.86 1xrfA1 ASN 107 H 0.05 0.52 -0.13 -0.55 8.53 8.42 1xrfA1 ASN 107 HA 0.02 0.07 0.42 -0.75 4.76 4.51 1xrfA1 ASN 107 HB2 0.03 0.05 0.16 -0.04 2.88 3.08 1xrfA1 ASN 107 HB3 0.05 0.03 0.18 -0.04 2.79 3.02 1xrfA1 ASN 107 HD21 0.03 -0.02 -0.06 -0.04 7.03 6.94 1xrfA1 ASN 107 HD22 0.06 0.01 -0.08 -0.04 7.74 7.68 1xrfA1 TYR 108 H 0.17 0.49 -0.21 -0.55 8.29 8.19 1xrfA1 TYR 108 HA 0.00 -0.02 0.47 -0.75 4.56 4.26 1xrfA1 TYR 108 HB2 0.00 -0.01 0.14 -0.04 3.06 3.15 1xrfA1 TYR 108 HB3 0.00 0.17 0.21 -0.04 2.98 3.31 1xrfA1 TYR 108 HD2 0.00 0.06 -0.03 -0.04 7.15 7.14 1xrfA1 TYR 108 HE2 0.00 -0.02 -0.16 -0.04 6.85 6.63 1xrfA1 ILE 109 H 0.09 0.52 -0.16 -0.55 8.25 8.15 1xrfA1 ILE 109 HA -0.24 -0.05 0.40 -0.75 4.18 3.53 1xrfA1 ILE 109 HB 0.01 0.17 0.20 -0.04 1.89 2.22 1xrfA1 ILE 109 HG12 0.05 -0.02 0.04 -0.04 1.49 1.52 1xrfA1 ILE 109 HG13 0.23 -0.03 0.04 -0.04 1.21 1.41 1xrfA1 ILE 109 HG23 -0.04 -0.01 -0.15 -0.04 0.93 0.68 1xrfA1 ILE 109 HD13 0.06 -0.01 -0.01 -0.04 0.88 0.87 1xrfA1 LEU 110 H -0.03 0.57 -0.02 -0.55 8.37 8.33 1xrfA1 LEU 110 HA -0.05 0.04 0.48 -0.75 4.35 4.07 1xrfA1 LEU 110 HB2 -0.02 0.02 0.19 -0.04 1.64 1.78 1xrfA1 LEU 110 HB3 -0.03 -0.03 0.09 -0.04 1.64 1.63 1xrfA1 LEU 110 HG -0.03 0.04 0.08 -0.04 1.64 1.70 1xrfA1 LEU 110 HD13 -0.02 -0.01 0.06 -0.04 0.93 0.92 1xrfA1 LEU 110 HD23 -0.04 -0.01 0.09 -0.04 0.89 0.90 1xrfA1 GLN 111 H -0.06 0.70 -0.06 -0.55 8.47 8.50 1xrfA1 GLN 111 HA -0.05 0.05 0.53 -0.75 4.36 4.15 1xrfA1 GLN 111 HB2 -0.06 0.05 0.16 -0.04 2.15 2.26 1xrfA1 GLN 111 HB3 -0.04 -0.06 0.02 -0.04 2.02 1.90 1xrfA1 GLN 111 HG2 -0.01 0.15 0.11 -0.04 2.40 2.61 1xrfA1 GLN 111 HG3 0.01 -0.07 0.01 -0.04 2.39 2.29 1xrfA1 GLN 111 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.92 1xrfA1 GLN 111 HE22 -0.00 0.01 0.01 -0.04 7.69 7.66 1xrfA1 LYS 112 H -0.26 0.66 -0.01 -0.55 8.42 8.26 1xrfA1 LYS 112 HA -0.14 0.01 0.58 -0.75 4.32 4.02 1xrfA1 LYS 112 HB2 -0.39 0.20 0.22 -0.04 1.87 1.86 1xrfA1 LYS 112 HB3 -0.20 -0.14 -0.01 -0.04 1.79 1.40 1xrfA1 LYS 112 HG2 -0.39 0.00 0.08 -0.04 1.46 1.12 1xrfA1 LYS 112 HG3 -1.02 -0.01 0.02 -0.04 1.46 0.41 1xrfA1 LYS 112 HD2 -0.13 -0.14 0.03 -0.04 1.69 1.41 1xrfA1 LYS 112 HD3 -0.10 0.02 0.06 -0.04 1.68 1.62 1xrfA1 LYS 112 HE2 0.00 0.05 0.02 -0.04 2.99 3.01 1xrfA1 LYS 112 HE3 0.08 -0.04 0.01 -0.04 2.99 3.00 1xrfA1 SER 113 H -0.12 0.63 -0.12 -0.55 8.46 8.31 1xrfA1 SER 113 HA -0.06 -0.06 0.39 -0.75 4.49 4.01 1xrfA1 SER 113 HB2 -0.07 -0.01 0.14 -0.04 3.95 3.98 1xrfA1 SER 113 HB3 -0.06 0.16 0.20 -0.04 3.93 4.20 1xrfA1 LYS 114 H -0.05 0.54 -0.11 -0.55 8.42 8.24 1xrfA1 LYS 114 HA -0.02 0.02 0.45 -0.75 4.32 4.01 1xrfA1 LYS 114 HB2 -0.03 0.11 0.25 -0.04 1.87 2.15 1xrfA1 LYS 114 HB3 -0.02 -0.04 0.04 -0.04 1.79 1.73 1xrfA1 LYS 114 HG2 -0.02 -0.03 0.06 -0.04 1.46 1.43 1xrfA1 LYS 114 HG3 -0.03 0.04 0.08 -0.04 1.46 1.52 1xrfA1 LYS 114 HD2 -0.02 -0.00 -0.04 -0.04 1.69 1.59 1xrfA1 LYS 114 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.59 1xrfA1 LYS 114 HE2 -0.02 0.00 0.01 -0.04 2.99 2.95 1xrfA1 LYS 114 HE3 -0.02 0.01 0.00 -0.04 2.99 2.95 1xrfA1 SER 115 H -0.04 0.39 -0.25 -0.55 8.46 8.00 1xrfA1 SER 115 HA -0.02 0.06 0.45 -0.75 4.49 4.23 1xrfA1 SER 115 HB2 -0.02 -0.08 0.10 -0.04 3.95 3.91 1xrfA1 SER 115 HB3 -0.03 0.04 0.13 -0.04 3.93 4.03 1xrfA1 VAL 116 H -0.03 0.37 -0.17 -0.55 8.24 7.86 1xrfA1 VAL 116 HA -0.01 0.03 0.54 -0.75 4.13 3.93 1xrfA1 VAL 116 HB -0.03 0.11 0.12 -0.04 2.12 2.27 1xrfA1 VAL 116 HG13 -0.01 -0.03 -0.15 -0.04 0.97 0.74 1xrfA1 VAL 116 HG23 -0.03 -0.00 -0.08 -0.04 0.95 0.80 1xrfA1 GLY 117 H -0.02 0.43 -0.10 -0.55 8.43 8.19 1xrfA1 GLY 117 HA2 -0.01 0.01 0.27 -0.51 4.01 3.78 1xrfA1 GLY 117 HA3 -0.00 0.05 0.19 -0.51 4.01 3.73 1xrfA1 LEU 118 H -0.01 0.03 -0.07 -0.55 8.37 7.78 1xrfA1 LEU 118 HA 0.01 0.26 0.92 -0.75 4.35 4.78 1xrfA1 LEU 118 HB2 -0.00 -0.17 -0.02 -0.04 1.64 1.40 1xrfA1 LEU 118 HB3 0.01 0.02 -0.16 -0.04 1.64 1.47 1xrfA1 LEU 118 HG 0.01 0.20 -0.38 -0.04 1.64 1.43 1xrfA1 LEU 118 HD13 0.01 -0.04 -0.14 -0.04 0.93 0.72 1xrfA1 LEU 118 HD23 0.03 0.05 0.09 -0.04 0.89 1.02 1xrfA1 CYS 119 H -0.01 0.05 0.09 -0.55 8.50 8.09 1xrfA1 CYS 119 HA 0.01 0.26 0.63 -0.75 4.58 4.73 1xrfA1 CYS 119 HB2 0.02 -0.03 -0.41 -0.04 2.97 2.52 1xrfA1 CYS 119 HB3 0.02 0.16 -0.06 -0.04 2.97 3.06 1xrfA1 ARG 120 H 0.01 0.63 0.17 -0.55 8.46 8.71 1xrfA1 ARG 120 HA -0.02 0.07 0.64 -0.75 4.34 4.28 1xrfA1 ARG 120 HB2 -0.00 0.03 0.13 -0.04 1.90 2.01 1xrfA1 ARG 120 HB3 0.00 -0.04 0.26 -0.04 1.80 1.98 1xrfA1 ARG 120 HG2 -0.02 -0.01 -0.27 -0.04 1.67 1.34 1xrfA1 ARG 120 HG3 -0.02 0.02 0.00 -0.04 1.67 1.63 1xrfA1 ARG 120 HD2 -0.01 0.02 -0.06 -0.04 3.22 3.12 1xrfA1 ARG 120 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 1xrfA1 VAL 121 H -0.03 0.20 0.13 -0.55 8.24 8.00 1xrfA1 VAL 121 HA -0.04 0.20 0.93 -0.75 4.13 4.47 1xrfA1 VAL 121 HB -0.05 0.00 0.08 -0.04 2.12 2.12 1xrfA1 VAL 121 HG13 -0.05 -0.02 -0.27 -0.04 0.97 0.59 1xrfA1 VAL 121 HG23 -0.04 0.01 -0.15 -0.04 0.95 0.72 1xrfA1 LEU 122 H -0.05 0.72 0.30 -0.55 8.37 8.79 1xrfA1 LEU 122 HA -0.06 0.22 0.81 -0.75 4.35 4.57 1xrfA1 LEU 122 HB2 -0.06 -0.08 0.15 -0.04 1.64 1.61 1xrfA1 LEU 122 HB3 -0.07 0.13 0.04 -0.04 1.64 1.69 1xrfA1 LEU 122 HG -0.03 -0.08 -0.22 -0.04 1.64 1.28 1xrfA1 LEU 122 HD13 -0.03 -0.00 -0.11 -0.04 0.93 0.75 1xrfA1 LEU 122 HD23 -0.04 0.04 -0.09 -0.04 0.89 0.76 1xrfA1 PRO 123 HA -0.07 0.03 0.66 -0.51 4.44 4.54 1xrfA1 PRO 123 HB2 -0.06 0.03 -0.04 -0.04 2.28 2.16 1xrfA1 PRO 123 HB3 -0.04 -0.04 0.05 -0.04 2.02 1.95 1xrfA1 PRO 123 HG2 -0.07 0.00 -0.28 -0.04 2.03 1.63 1xrfA1 PRO 123 HG3 -0.04 0.02 -0.02 -0.04 2.03 1.95 1xrfA1 PRO 123 HD2 -0.07 0.35 0.25 -0.04 3.68 4.17 1xrfA1 PRO 123 HD3 -0.05 0.20 0.18 -0.04 3.65 3.94 1xrfA1 THR 124 H -0.11 0.33 0.23 -0.55 8.28 8.19 1xrfA1 THR 124 HA -0.31 0.05 0.75 -0.75 4.39 4.12 1xrfA1 THR 124 HB -0.23 0.08 -0.03 -0.04 4.32 4.10 1xrfA1 THR 124 HG23 -0.18 -0.01 -0.15 -0.04 1.22 0.84 1xrfA1 GLY 125 H -0.58 0.56 0.31 -0.55 8.43 8.18 1xrfA1 GLY 125 HA2 0.01 0.27 0.99 -0.51 4.01 4.76 1xrfA1 GLY 125 HA3 0.10 -0.04 0.33 -0.51 4.01 3.89 1xrfA1 THR 126 H 0.13 0.31 0.27 -0.55 8.28 8.43 1xrfA1 THR 126 HA 0.09 0.47 0.73 -0.75 4.39 4.93 1xrfA1 THR 126 HB 0.09 -0.13 0.16 -0.04 4.32 4.40 1xrfA1 THR 126 HG23 0.06 0.03 -0.09 -0.04 1.22 1.18 1xrfA1 ILE 127 H 0.12 0.15 -0.15 -0.55 8.25 7.82 1xrfA1 ILE 127 HA 0.38 0.19 0.68 -0.75 4.18 4.67 1xrfA1 ILE 127 HB 0.12 -0.07 -0.01 -0.04 1.89 1.88 1xrfA1 ILE 127 HG12 0.25 0.09 -0.10 -0.04 1.49 1.68 1xrfA1 ILE 127 HG13 0.15 -0.02 -0.35 -0.04 1.21 0.94 1xrfA1 ILE 127 HG23 0.15 -0.00 -0.19 -0.04 0.93 0.85 1xrfA1 ILE 127 HD13 0.09 -0.02 -0.02 -0.04 0.88 0.88 1xrfA1 THR 128 H 0.10 0.12 0.02 -0.55 8.28 7.96 1xrfA1 THR 128 HA 0.05 0.25 1.04 -0.75 4.39 4.99 1xrfA1 THR 128 HB 0.03 -0.01 0.01 -0.04 4.32 4.30 1xrfA1 THR 128 HG23 0.03 0.01 -0.46 -0.04 1.22 0.76 1xrfA1 LYS 129 H 0.03 0.63 0.18 -0.55 8.42 8.70 1xrfA1 LYS 129 HA 0.05 0.05 0.34 -0.75 4.32 4.01 1xrfA1 LYS 129 HB2 0.02 -0.03 0.12 -0.04 1.87 1.93 1xrfA1 LYS 129 HB3 0.02 0.04 0.06 -0.04 1.79 1.87 1xrfA1 LYS 129 HG2 0.03 0.01 -0.18 -0.04 1.46 1.27 1xrfA1 LYS 129 HG3 0.01 0.04 -0.06 -0.04 1.46 1.41 1xrfA1 LYS 129 HD2 0.02 0.03 0.03 -0.04 1.69 1.73 1xrfA1 LYS 129 HD3 0.03 -0.00 0.04 -0.04 1.68 1.71 1xrfA1 LYS 129 HE2 0.05 0.12 0.12 -0.04 2.99 3.24 1xrfA1 LYS 129 HE3 0.06 -0.11 -0.00 -0.04 2.99 2.90 1xrfA1 GLY 130 H 0.04 0.14 0.18 -0.55 8.43 8.24 1xrfA1 GLY 130 HA2 0.03 0.07 0.34 -0.51 4.01 3.93 1xrfA1 GLY 130 HA3 0.02 0.06 0.42 -0.51 4.01 4.01 1xrfA1 ARG 131 H 0.05 0.41 -0.26 -0.55 8.46 8.11 1xrfA1 ARG 131 HA 0.05 -0.12 0.23 -0.75 4.34 3.75 1xrfA1 ARG 131 HB2 0.04 0.19 0.28 -0.04 1.90 2.36 1xrfA1 ARG 131 HB3 0.04 0.04 0.26 -0.04 1.80 2.10 1xrfA1 ARG 131 HG2 0.06 -0.13 0.12 -0.04 1.67 1.67 1xrfA1 ARG 131 HG3 0.05 -0.06 -0.14 -0.04 1.67 1.47 1xrfA1 ARG 131 HD2 0.05 0.19 -0.06 -0.04 3.22 3.36 1xrfA1 ARG 131 HD3 0.05 -0.04 -0.21 -0.04 3.22 2.98 1xrfA1 LYS 132 H 0.03 0.48 -0.22 -0.55 8.42 8.15 1xrfA1 LYS 132 HA 0.02 0.22 0.41 -0.75 4.32 4.21 1xrfA1 LYS 132 HB2 0.02 -0.12 0.01 -0.04 1.87 1.73 1xrfA1 LYS 132 HB3 0.01 -0.00 0.07 -0.04 1.79 1.83 1xrfA1 LYS 132 HG2 0.02 0.02 0.00 -0.04 1.46 1.46 1xrfA1 LYS 132 HG3 0.01 -0.05 -0.02 -0.04 1.46 1.36 1xrfA1 LYS 132 HD2 0.02 0.00 -0.03 -0.04 1.69 1.63 1xrfA1 LYS 132 HD3 0.02 0.23 -0.08 -0.04 1.68 1.80 1xrfA1 LYS 132 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1xrfA1 LYS 132 HE3 0.01 0.02 -0.01 -0.04 2.99 2.98 1xrfA1 GLY 133 H 0.03 0.00 -0.17 -0.55 8.43 7.74 1xrfA1 GLY 133 HA2 0.03 -0.03 0.13 -0.51 4.01 3.62 1xrfA1 GLY 133 HA3 0.02 0.19 0.14 -0.51 4.01 3.85 1xrfA1 LYS 134 H 0.01 -0.04 -0.18 -0.55 8.42 7.66 1xrfA1 LYS 134 HA 0.00 0.19 0.69 -0.75 4.32 4.45 1xrfA1 LYS 134 HB2 0.00 -0.05 0.04 -0.04 1.87 1.82 1xrfA1 LYS 134 HB3 -0.00 0.03 -0.02 -0.04 1.79 1.75 1xrfA1 LYS 134 HG2 0.01 0.10 -0.25 -0.04 1.46 1.28 1xrfA1 LYS 134 HG3 0.01 0.02 -0.07 -0.04 1.46 1.38 1xrfA1 LYS 134 HD2 0.00 0.01 -0.03 -0.04 1.69 1.62 1xrfA1 LYS 134 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.59 1xrfA1 LYS 134 HE2 0.00 -0.04 -0.05 -0.04 2.99 2.86 1xrfA1 LYS 134 HE3 0.01 0.09 -0.11 -0.04 2.99 2.93 1xrfA1 GLU 135 H 0.00 0.00 0.09 -0.55 8.60 8.15 1xrfA1 GLU 135 HA -0.02 0.19 0.69 -0.75 4.29 4.40 1xrfA1 GLU 135 HB2 -0.01 0.02 -0.04 -0.04 2.09 2.02 1xrfA1 GLU 135 HB3 -0.00 -0.10 0.14 -0.04 1.99 1.99 1xrfA1 GLU 135 HG2 -0.02 0.10 -0.12 -0.04 2.34 2.26 1xrfA1 GLU 135 HG3 -0.02 0.05 0.03 -0.04 2.34 2.35 1xrfA1 ILE 136 H -0.06 0.18 0.17 -0.55 8.25 7.98 1xrfA1 ILE 136 HA -0.05 0.12 0.56 -0.75 4.18 4.06 1xrfA1 ILE 136 HB -0.14 -0.04 0.12 -0.04 1.89 1.79 1xrfA1 ILE 136 HG12 -0.56 0.15 0.08 -0.04 1.49 1.12 1xrfA1 ILE 136 HG13 -0.31 -0.03 0.06 -0.04 1.21 0.89 1xrfA1 ILE 136 HG23 -0.17 0.01 0.02 -0.04 0.93 0.75 1xrfA1 ILE 136 HD13 -0.61 -0.01 -0.04 -0.04 0.88 0.17 1xrfA1 ALA 137 H 0.05 0.64 0.23 -0.55 8.40 8.76 1xrfA1 ALA 137 HA 0.04 0.04 0.45 -0.75 4.34 4.11 1xrfA1 ALA 137 HB3 0.21 0.01 -0.18 -0.04 1.41 1.41 1xrfA1 ASP 138 H 0.08 0.17 0.07 -0.55 8.40 8.18 1xrfA1 ASP 138 HA 0.01 0.17 0.60 -0.75 4.63 4.65 1xrfA1 ASP 138 HB2 0.04 0.08 0.13 -0.04 2.71 2.92 1xrfA1 ASP 138 HB3 0.09 -0.01 0.24 -0.04 2.70 2.97 1xrfA1 PHE 139 H 0.03 0.46 0.05 -0.55 8.34 8.32 1xrfA1 PHE 139 HA -0.33 0.06 0.23 -0.75 4.62 3.82 1xrfA1 PHE 139 HB2 -0.18 -0.02 0.06 -0.04 3.15 2.96 1xrfA1 PHE 139 HB3 -0.36 0.12 -0.10 -0.04 3.06 2.67 1xrfA1 PHE 139 HD2 -0.38 -0.08 -0.24 -0.04 7.28 6.55 1xrfA1 PHE 139 HE2 -0.18 0.08 0.08 -0.04 7.38 7.32 1xrfA1 PHE 139 HZ -0.13 -0.11 0.04 -0.04 7.32 7.08 1xrfA1 TYR 140 H 0.23 0.07 -0.18 -0.55 8.29 7.86 1xrfA1 TYR 140 HA 0.10 0.20 0.31 -0.75 4.56 4.41 1xrfA1 TYR 140 HB2 0.04 0.05 0.07 -0.04 3.06 3.18 1xrfA1 TYR 140 HB3 0.03 -0.09 0.07 -0.04 2.98 2.95 1xrfA1 TYR 140 HD2 0.04 -0.01 -0.12 -0.04 7.15 7.02 1xrfA1 TYR 140 HE2 0.02 0.03 -0.03 -0.04 6.85 6.83 1xrfA1 SER 141 H 0.21 0.04 -0.18 -0.55 8.46 7.98 1xrfA1 SER 141 HA 0.07 0.11 0.44 -0.75 4.49 4.36 1xrfA1 SER 141 HB2 0.11 0.05 0.07 -0.04 3.95 4.13 1xrfA1 SER 141 HB3 0.08 -0.03 -0.01 -0.04 3.93 3.93 1xrfA1 LEU 142 H 0.15 0.50 -0.17 -0.55 8.37 8.30 1xrfA1 LEU 142 HA 0.08 -0.04 0.40 -0.75 4.35 4.04 1xrfA1 LEU 142 HB2 0.38 0.08 0.00 -0.04 1.64 2.06 1xrfA1 LEU 142 HB3 0.22 0.00 -0.13 -0.04 1.64 1.69 1xrfA1 LEU 142 HG 0.15 0.05 -0.08 -0.04 1.64 1.72 1xrfA1 LEU 142 HD13 0.24 -0.01 -0.20 -0.04 0.93 0.91 1xrfA1 LEU 142 HD23 0.09 -0.03 -0.36 -0.04 0.89 0.55 1xrfA1 LYS 143 H 0.17 0.72 -0.11 -0.55 8.42 8.64 1xrfA1 LYS 143 HA 0.00 0.18 0.52 -0.75 4.32 4.26 1xrfA1 LYS 143 HB2 0.19 -0.05 0.04 -0.04 1.87 2.02 1xrfA1 LYS 143 HB3 -0.03 -0.01 0.11 -0.04 1.79 1.82 1xrfA1 LYS 143 HG2 -0.06 -0.05 -0.21 -0.04 1.46 1.10 1xrfA1 LYS 143 HG3 -0.02 0.21 0.06 -0.04 1.46 1.66 1xrfA1 LYS 143 HD2 0.08 -0.04 -0.08 -0.04 1.69 1.60 1xrfA1 LYS 143 HD3 0.01 -0.10 -0.03 -0.04 1.68 1.53 1xrfA1 LYS 143 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1xrfA1 LYS 143 HE3 0.02 0.25 -0.03 -0.04 2.99 3.19 1xrfA1 GLU 144 H -0.13 0.46 -0.14 -0.55 8.60 8.24 1xrfA1 GLU 144 HA -0.12 0.09 0.37 -0.75 4.29 3.87 1xrfA1 GLU 144 HB2 -0.12 0.00 0.18 -0.04 2.09 2.11 1xrfA1 GLU 144 HB3 -0.08 -0.06 0.05 -0.04 1.99 1.85 1xrfA1 GLU 144 HG2 -0.76 0.13 0.08 -0.04 2.34 1.75 1xrfA1 GLU 144 HG3 -0.35 -0.12 0.01 -0.04 2.34 1.84 1xrfA1 ALA 145 H -0.02 0.25 -0.47 -0.55 8.40 7.62 1xrfA1 ALA 145 HA -0.01 0.05 0.52 -0.75 4.34 4.14 1xrfA1 ALA 145 HB3 0.01 -0.03 0.08 -0.04 1.41 1.43 1xrfA1 GLY 146 H -0.04 0.33 -0.31 -0.55 8.43 7.87 1xrfA1 GLY 146 HA2 -0.05 0.05 0.21 -0.51 4.01 3.72 1xrfA1 GLY 146 HA3 -0.04 0.08 0.90 -0.51 4.01 4.44 1xrfA1 CYS 147 H -0.07 0.39 0.16 -0.55 8.50 8.44 1xrfA1 CYS 147 HA -0.17 0.26 0.40 -0.75 4.58 4.31 1xrfA1 CYS 147 HB2 -0.21 -0.06 -0.31 -0.04 2.97 2.35 1xrfA1 CYS 147 HB3 -0.57 -0.05 -0.09 -0.04 2.97 2.22 1xrfA1 VAL 148 H -0.25 0.38 0.37 -0.55 8.24 8.19 1xrfA1 VAL 148 HA -0.15 0.26 0.85 -0.75 4.13 4.34 1xrfA1 VAL 148 HB -0.10 0.13 0.15 -0.04 2.12 2.25 1xrfA1 VAL 148 HG13 -0.09 0.02 -0.04 -0.04 0.97 0.82 1xrfA1 VAL 148 HG23 -0.14 0.00 -0.11 -0.04 0.95 0.66 1xrfA1 ALA 149 H -0.49 0.09 0.21 -0.55 8.40 7.67 1xrfA1 ALA 149 HA -0.29 0.27 0.47 -0.75 4.34 4.03 1xrfA1 ALA 149 HB3 -0.20 0.03 -0.05 -0.04 1.41 1.14 1xrfA1 PHE 150 H -0.13 0.57 0.31 -0.55 8.34 8.54 1xrfA1 PHE 150 HA -0.19 0.36 0.94 -0.75 4.62 4.98 1xrfA1 PHE 150 HB2 -0.43 0.01 -0.01 -0.04 3.15 2.67 1xrfA1 PHE 150 HB3 -0.40 -0.05 -0.25 -0.04 3.06 2.31 1xrfA1 PHE 150 HD2 -0.40 0.11 -0.26 -0.04 7.28 6.69 1xrfA1 PHE 150 HE2 -0.19 0.01 -0.18 -0.04 7.38 6.98 1xrfA1 PHE 150 HZ -0.14 0.05 -0.11 -0.04 7.32 7.08 1xrfA1 THR 151 H 0.04 0.71 0.35 -0.55 8.28 8.83 1xrfA1 THR 151 HA 0.05 0.17 0.68 -0.75 4.39 4.52 1xrfA1 THR 151 HB -0.03 0.10 -0.02 -0.04 4.32 4.32 1xrfA1 THR 151 HG23 -0.05 0.02 -0.13 -0.04 1.22 1.03 1xrfA1 ASP 152 H 0.06 0.21 0.18 -0.55 8.40 8.30 1xrfA1 ASP 152 HA 0.06 0.17 1.02 -0.75 4.63 5.13 1xrfA1 ASP 152 HB2 0.06 -0.04 0.12 -0.04 2.71 2.80 1xrfA1 ASP 152 HB3 0.05 0.23 0.17 -0.04 2.70 3.11 1xrfA1 ASP 153 H 0.04 -0.01 -0.23 -0.55 8.40 7.65 1xrfA1 ASP 153 HA 0.07 -0.06 0.19 -0.75 4.63 4.08 1xrfA1 ASP 153 HB2 -0.00 0.01 -0.08 -0.04 2.71 2.61 1xrfA1 ASP 153 HB3 0.06 -0.03 -0.13 -0.04 2.70 2.56 1xrfA1 GLY 154 H 0.09 0.16 -0.13 -0.55 8.43 8.00 1xrfA1 GLY 154 HA2 0.06 0.02 0.39 -0.51 4.01 3.97 1xrfA1 GLY 154 HA3 0.06 0.20 0.62 -0.51 4.01 4.38 1xrfA1 SER 155 H 0.05 0.50 -0.23 -0.55 8.46 8.24 1xrfA1 SER 155 HA 0.04 0.18 0.80 -0.75 4.49 4.76 1xrfA1 SER 155 HB2 0.03 0.02 -0.01 -0.04 3.95 3.95 1xrfA1 SER 155 HB3 0.03 -0.00 -0.10 -0.04 3.93 3.82 1xrfA1 PRO 156 HA 0.06 -0.12 0.38 -0.51 4.44 4.26 1xrfA1 PRO 156 HB2 0.01 0.18 -0.16 -0.04 2.28 2.27 1xrfA1 PRO 156 HB3 0.07 -0.05 0.05 -0.04 2.02 2.05 1xrfA1 PRO 156 HG2 0.03 0.03 -0.04 -0.04 2.03 2.01 1xrfA1 PRO 156 HG3 0.06 0.04 -0.01 -0.04 2.03 2.08 1xrfA1 PRO 156 HD2 0.05 0.14 0.20 -0.04 3.68 4.03 1xrfA1 PRO 156 HD3 0.09 0.15 0.07 -0.04 3.65 3.92 1xrfA1 VAL 157 H 0.04 0.03 0.14 -0.55 8.24 7.90 1xrfA1 VAL 157 HA 0.03 0.08 0.61 -0.75 4.13 4.09 1xrfA1 VAL 157 HB 0.03 0.02 0.07 -0.04 2.12 2.19 1xrfA1 VAL 157 HG13 0.02 -0.01 -0.21 -0.04 0.97 0.74 1xrfA1 VAL 157 HG23 0.05 -0.01 0.00 -0.04 0.95 0.95 1xrfA1 MET 158 H 0.01 0.09 0.13 -0.55 8.47 8.16 1xrfA1 MET 158 HA 0.00 0.19 0.61 -0.75 4.52 4.56 1xrfA1 MET 158 HB2 0.01 -0.02 0.11 -0.04 2.15 2.22 1xrfA1 MET 158 HB3 0.00 -0.02 -0.01 -0.04 2.03 1.96 1xrfA1 MET 158 HG2 0.01 0.19 -0.14 -0.04 2.63 2.64 1xrfA1 MET 158 HG3 0.01 0.01 -0.03 -0.04 2.56 2.51 1xrfA1 MET 158 HE3 -0.00 -0.01 -0.34 -0.04 2.10 1.70 1xrfA1 ASP 159 H 0.01 0.07 0.10 -0.55 8.40 8.03 1xrfA1 ASP 159 HA 0.00 0.14 0.46 -0.75 4.63 4.48 1xrfA1 ASP 159 HB2 0.00 0.12 0.13 -0.04 2.71 2.92 1xrfA1 ASP 159 HB3 0.00 0.01 0.21 -0.04 2.70 2.88 1xrfA1 SER 160 H -0.00 0.25 0.22 -0.55 8.46 8.38 1xrfA1 SER 160 HA -0.00 0.11 0.33 -0.75 4.49 4.18 1xrfA1 SER 160 HB2 -0.00 -0.01 0.08 -0.04 3.95 3.98 1xrfA1 SER 160 HB3 -0.00 0.06 0.03 -0.04 3.93 3.97 1xrfA1 SER 161 H -0.00 0.06 -0.25 -0.55 8.46 7.71 1xrfA1 SER 161 HA -0.01 0.17 0.54 -0.75 4.49 4.44 1xrfA1 SER 161 HB2 -0.01 0.08 0.06 -0.04 3.95 4.04 1xrfA1 SER 161 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.94 1xrfA1 VAL 162 H -0.00 0.11 -0.22 -0.55 8.24 7.58 1xrfA1 VAL 162 HA -0.02 0.10 0.52 -0.75 4.13 3.97 1xrfA1 VAL 162 HB 0.00 0.10 0.12 -0.04 2.12 2.30 1xrfA1 VAL 162 HG13 0.01 -0.01 -0.24 -0.04 0.97 0.69 1xrfA1 VAL 162 HG23 -0.01 0.07 0.03 -0.04 0.95 0.99 1xrfA1 MET 163 H 0.00 0.44 -0.14 -0.55 8.47 8.23 1xrfA1 MET 163 HA 0.03 0.01 0.30 -0.75 4.52 4.11 1xrfA1 MET 163 HB2 0.01 -0.02 -0.04 -0.04 2.15 2.06 1xrfA1 MET 163 HB3 0.00 0.08 0.02 -0.04 2.03 2.10 1xrfA1 MET 163 HG2 0.00 0.02 -0.10 -0.04 2.63 2.51 1xrfA1 MET 163 HG3 0.01 0.04 -0.20 -0.04 2.56 2.37 1xrfA1 MET 163 HE3 0.01 0.02 -0.09 -0.04 2.10 1.99 1xrfA1 ARG 164 H -0.00 0.31 -0.42 -0.55 8.46 7.79 1xrfA1 ARG 164 HA 0.00 0.08 0.30 -0.75 4.34 3.97 1xrfA1 ARG 164 HB2 -0.00 0.02 0.10 -0.04 1.90 1.98 1xrfA1 ARG 164 HB3 -0.01 0.00 0.18 -0.04 1.80 1.93 1xrfA1 ARG 164 HG2 -0.01 0.00 -0.28 -0.04 1.67 1.34 1xrfA1 ARG 164 HG3 -0.00 0.03 0.01 -0.04 1.67 1.68 1xrfA1 ARG 164 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.13 1xrfA1 ARG 164 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.12 1xrfA1 LYS 165 H -0.02 0.40 -0.18 -0.55 8.42 8.07 1xrfA1 LYS 165 HA -0.04 0.05 0.48 -0.75 4.32 4.06 1xrfA1 LYS 165 HB2 -0.06 0.09 0.18 -0.04 1.87 2.04 1xrfA1 LYS 165 HB3 -0.11 -0.05 -0.01 -0.04 1.79 1.58 1xrfA1 LYS 165 HG2 -0.05 -0.03 0.07 -0.04 1.46 1.41 1xrfA1 LYS 165 HG3 -0.04 0.08 0.12 -0.04 1.46 1.58 1xrfA1 LYS 165 HD2 -0.05 -0.04 0.04 -0.04 1.69 1.60 1xrfA1 LYS 165 HD3 -0.06 -0.05 0.03 -0.04 1.68 1.56 1xrfA1 LYS 165 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1xrfA1 LYS 165 HE3 -0.03 0.04 -0.03 -0.04 2.99 2.94 1xrfA1 ALA 166 H -0.01 0.50 -0.24 -0.55 8.40 8.10 1xrfA1 ALA 166 HA -0.10 -0.00 0.47 -0.75 4.34 3.96 1xrfA1 ALA 166 HB3 0.15 0.02 0.07 -0.04 1.41 1.60 1xrfA1 LEU 167 H 0.04 0.56 -0.13 -0.55 8.37 8.29 1xrfA1 LEU 167 HA 0.08 0.04 0.42 -0.75 4.35 4.14 1xrfA1 LEU 167 HB2 0.02 0.09 0.10 -0.04 1.64 1.81 1xrfA1 LEU 167 HB3 0.03 -0.02 -0.05 -0.04 1.64 1.57 1xrfA1 LEU 167 HG 0.05 -0.06 -0.02 -0.04 1.64 1.57 1xrfA1 LEU 167 HD13 0.00 -0.02 -0.22 -0.04 0.93 0.66 1xrfA1 LEU 167 HD23 0.04 -0.00 -0.16 -0.04 0.89 0.73 1xrfA1 GLU 168 H 0.01 0.42 -0.22 -0.55 8.60 8.26 1xrfA1 GLU 168 HA 0.02 0.14 0.51 -0.75 4.29 4.21 1xrfA1 GLU 168 HB2 -0.02 0.04 0.19 -0.04 2.09 2.25 1xrfA1 GLU 168 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.94 1xrfA1 GLU 168 HG2 0.00 0.04 0.07 -0.04 2.34 2.41 1xrfA1 GLU 168 HG3 -0.00 0.25 0.11 -0.04 2.34 2.65 1xrfA1 LEU 169 H -0.02 0.48 -0.09 -0.55 8.37 8.20 1xrfA1 LEU 169 HA 0.02 0.02 0.50 -0.75 4.35 4.14 1xrfA1 LEU 169 HB2 -0.18 0.18 0.24 -0.04 1.64 1.84 1xrfA1 LEU 169 HB3 0.02 -0.02 -0.01 -0.04 1.64 1.59 1xrfA1 LEU 169 HG -0.16 0.01 0.06 -0.04 1.64 1.52 1xrfA1 LEU 169 HD13 -0.55 -0.04 0.04 -0.04 0.93 0.33 1xrfA1 LEU 169 HD23 -0.01 -0.01 0.04 -0.04 0.89 0.87 1xrfA1 ALA 170 H 0.19 0.71 0.00 -0.55 8.40 8.75 1xrfA1 ALA 170 HA 0.18 -0.04 0.51 -0.75 4.34 4.24 1xrfA1 ALA 170 HB3 0.15 0.09 0.10 -0.04 1.41 1.70 1xrfA1 SER 171 H 0.07 0.50 -0.30 -0.55 8.46 8.18 1xrfA1 SER 171 HA 0.07 0.04 0.36 -0.75 4.49 4.21 1xrfA1 SER 171 HB2 0.04 0.03 -0.07 -0.04 3.95 3.91 1xrfA1 SER 171 HB3 0.05 -0.07 -0.13 -0.04 3.93 3.74 1xrfA1 GLN 172 H 0.06 0.32 -0.24 -0.55 8.47 8.07 1xrfA1 GLN 172 HA 0.05 0.04 0.48 -0.75 4.36 4.18 1xrfA1 GLN 172 HB2 0.07 0.13 0.21 -0.04 2.15 2.51 1xrfA1 GLN 172 HB3 0.06 -0.10 0.04 -0.04 2.02 1.98 1xrfA1 GLN 172 HG2 0.03 -0.06 0.06 -0.04 2.40 2.38 1xrfA1 GLN 172 HG3 0.03 0.18 0.11 -0.04 2.39 2.67 1xrfA1 GLN 172 HE21 -0.02 -0.12 -0.07 -0.04 6.97 6.72 1xrfA1 GLN 172 HE22 0.00 0.07 -0.08 -0.04 7.69 7.65 1xrfA1 LEU 173 H 0.11 0.38 -0.16 -0.55 8.37 8.15 1xrfA1 LEU 173 HA 0.10 0.08 0.66 -0.75 4.35 4.43 1xrfA1 LEU 173 HB2 0.15 0.04 0.02 -0.04 1.64 1.81 1xrfA1 LEU 173 HB3 0.11 -0.00 0.03 -0.04 1.64 1.73 1xrfA1 LEU 173 HG 0.16 0.11 -0.03 -0.04 1.64 1.83 1xrfA1 LEU 173 HD13 0.22 -0.05 -0.23 -0.04 0.93 0.83 1xrfA1 LEU 173 HD23 0.22 -0.01 -0.08 -0.04 0.89 0.98 1xrfA1 GLY 174 H 0.08 0.29 -0.30 -0.55 8.43 7.95 1xrfA1 GLY 174 HA2 0.06 0.03 0.30 -0.51 4.01 3.89 1xrfA1 GLY 174 HA3 0.05 0.01 0.45 -0.51 4.01 4.01 1xrfA1 VAL 175 H 0.09 0.24 0.01 -0.55 8.24 8.03 1xrfA1 VAL 175 HA 0.02 0.36 0.98 -0.75 4.13 4.73 1xrfA1 VAL 175 HB -0.04 0.16 -0.05 -0.04 2.12 2.15 1xrfA1 VAL 175 HG13 0.02 0.03 -0.23 -0.04 0.97 0.75 1xrfA1 VAL 175 HG23 0.23 -0.07 -0.19 -0.04 0.95 0.88 1xrfA1 PRO 176 HA -0.09 0.20 0.72 -0.51 4.44 4.76 1xrfA1 PRO 176 HB2 -0.33 -0.09 -0.22 -0.04 2.28 1.60 1xrfA1 PRO 176 HB3 -0.68 0.10 -0.02 -0.04 2.02 1.38 1xrfA1 PRO 176 HG2 -0.16 -0.19 0.04 -0.04 2.03 1.67 1xrfA1 PRO 176 HG3 -0.18 0.13 -0.04 -0.04 2.03 1.90 1xrfA1 PRO 176 HD2 -0.08 0.37 0.40 -0.04 3.68 4.32 1xrfA1 PRO 176 HD3 -0.03 0.29 0.22 -0.04 3.65 4.09 1xrfA1 ILE 177 H -0.05 0.64 0.41 -0.55 8.25 8.70 1xrfA1 ILE 177 HA 0.02 0.22 0.96 -0.75 4.18 4.63 1xrfA1 ILE 177 HB 0.03 0.01 0.16 -0.04 1.89 2.05 1xrfA1 ILE 177 HG12 0.08 0.12 -0.06 -0.04 1.49 1.59 1xrfA1 ILE 177 HG13 0.10 -0.10 -0.18 -0.04 1.21 0.99 1xrfA1 ILE 177 HG23 0.05 -0.04 -0.15 -0.04 0.93 0.76 1xrfA1 ILE 177 HD13 0.17 0.01 -0.09 -0.04 0.88 0.93 1xrfA1 MET 178 H -0.01 0.60 0.35 -0.55 8.47 8.86 1xrfA1 MET 178 HA 0.03 0.30 1.01 -0.75 4.52 5.10 1xrfA1 MET 178 HB2 -0.05 -0.14 -0.00 -0.04 2.15 1.92 1xrfA1 MET 178 HB3 0.01 0.01 -0.02 -0.04 2.03 1.99 1xrfA1 MET 178 HG2 -0.05 0.07 -0.22 -0.04 2.63 2.39 1xrfA1 MET 178 HG3 -0.09 0.02 -0.23 -0.04 2.56 2.21 1xrfA1 MET 178 HE3 -0.18 0.05 -0.14 -0.04 2.10 1.79 1xrfA1 ASP 179 H 0.01 0.72 0.37 -0.55 8.40 8.95 1xrfA1 ASP 179 HA 0.05 0.05 0.93 -0.75 4.63 4.90 1xrfA1 ASP 179 HB2 0.03 0.07 -0.20 -0.04 2.71 2.57 1xrfA1 ASP 179 HB3 0.04 0.02 -0.02 -0.04 2.70 2.70 1xrfA1 HIS 180 H 0.12 0.12 0.01 -0.55 8.41 8.12 1xrfA1 HIS 180 HA 0.04 0.08 0.15 -0.75 4.63 4.14 1xrfA1 HIS 180 HB2 0.03 -0.01 -0.34 -0.04 3.26 2.90 1xrfA1 HIS 180 HB3 0.04 0.07 -0.05 -0.04 3.20 3.22 1xrfA1 HIS 180 HD2 0.07 0.10 0.10 -0.04 6.97 7.20 1xrfA1 HIS 180 HE1 0.02 -0.00 0.92 -0.04 7.75 8.65 1xrfA1 ALA 209 HA -0.00 0.01 0.21 -0.75 4.34 3.80 1xrfA1 ALA 209 HB3 0.01 0.02 0.06 -0.04 1.41 1.47 1xrfA1 GLU 210 H 0.06 0.24 0.17 -0.55 8.60 8.52 1xrfA1 GLU 210 HA -0.10 0.11 0.85 -0.75 4.29 4.39 1xrfA1 GLU 210 HB2 0.33 0.10 -0.19 -0.04 2.09 2.28 1xrfA1 GLU 210 HB3 0.14 -0.04 0.14 -0.04 1.99 2.19 1xrfA1 GLU 210 HG2 0.17 -0.05 -0.27 -0.04 2.34 2.15 1xrfA1 GLU 210 HG3 0.54 0.11 0.02 -0.04 2.34 2.96 1xrfA1 GLU 211 H 0.05 0.16 -0.03 -0.55 8.60 8.23 1xrfA1 GLU 211 HA 0.05 0.05 0.30 -0.75 4.29 3.94 1xrfA1 GLU 211 HB2 0.03 0.05 0.08 -0.04 2.09 2.21 1xrfA1 GLU 211 HB3 0.03 0.08 -0.03 -0.04 1.99 2.02 1xrfA1 GLU 211 HG2 0.03 0.00 -0.05 -0.04 2.34 2.28 1xrfA1 GLU 211 HG3 0.05 -0.06 -0.02 -0.04 2.34 2.27 1xrfA1 ILE 212 H 0.00 0.14 -0.29 -0.55 8.25 7.55 1xrfA1 ILE 212 HA 0.01 0.05 0.37 -0.75 4.18 3.86 1xrfA1 ILE 212 HB -0.01 0.11 0.06 -0.04 1.89 2.01 1xrfA1 ILE 212 HG12 0.00 0.02 0.00 -0.04 1.49 1.48 1xrfA1 ILE 212 HG13 0.01 -0.11 -0.01 -0.04 1.21 1.06 1xrfA1 ILE 212 HG23 -0.00 0.01 -0.09 -0.04 0.93 0.80 1xrfA1 ILE 212 HD13 0.00 0.02 0.01 -0.04 0.88 0.87 1xrfA1 GLN 213 H -0.07 0.49 -0.20 -0.55 8.47 8.15 1xrfA1 GLN 213 HA -0.06 0.03 0.48 -0.75 4.36 4.07 1xrfA1 GLN 213 HB2 -0.17 0.08 0.08 -0.04 2.15 2.09 1xrfA1 GLN 213 HB3 -0.32 0.08 0.16 -0.04 2.02 1.89 1xrfA1 GLN 213 HG2 -0.15 -0.03 -0.18 -0.04 2.40 2.00 1xrfA1 GLN 213 HG3 -0.09 -0.01 0.04 -0.04 2.39 2.29 1xrfA1 GLN 213 HE21 -0.14 -0.02 -0.13 -0.04 6.97 6.63 1xrfA1 GLN 213 HE22 -0.40 0.07 -0.21 -0.04 7.69 7.12 1xrfA1 ILE 214 H -0.02 0.51 -0.07 -0.55 8.25 8.12 1xrfA1 ILE 214 HA 0.01 0.04 0.42 -0.75 4.18 3.89 1xrfA1 ILE 214 HB 0.07 0.05 0.17 -0.04 1.89 2.14 1xrfA1 ILE 214 HG12 0.09 -0.01 0.02 -0.04 1.49 1.56 1xrfA1 ILE 214 HG13 0.07 0.06 0.08 -0.04 1.21 1.38 1xrfA1 ILE 214 HG23 0.11 0.01 -0.13 -0.04 0.93 0.89 1xrfA1 ILE 214 HD13 0.13 0.01 -0.01 -0.04 0.88 0.97 1xrfA1 ALA 215 H 0.07 0.56 -0.09 -0.55 8.40 8.39 1xrfA1 ALA 215 HA 0.35 0.04 0.48 -0.75 4.34 4.45 1xrfA1 ALA 215 HB3 0.11 0.01 0.08 -0.04 1.41 1.57 1xrfA1 ARG 216 H 0.01 0.55 -0.19 -0.55 8.46 8.28 1xrfA1 ARG 216 HA 0.02 -0.00 0.39 -0.75 4.34 3.99 1xrfA1 ARG 216 HB2 0.00 0.01 0.11 -0.04 1.90 1.98 1xrfA1 ARG 216 HB3 -0.02 0.10 0.19 -0.04 1.80 2.03 1xrfA1 ARG 216 HG2 -0.01 -0.02 -0.21 -0.04 1.67 1.39 1xrfA1 ARG 216 HG3 -0.00 -0.05 0.02 -0.04 1.67 1.60 1xrfA1 ARG 216 HD2 -0.01 -0.11 -0.06 -0.04 3.22 3.00 1xrfA1 ARG 216 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 1xrfA1 ASP 217 H -0.04 0.58 -0.16 -0.55 8.40 8.23 1xrfA1 ASP 217 HA -0.05 -0.04 0.36 -0.75 4.63 4.15 1xrfA1 ASP 217 HB2 -0.06 0.12 0.14 -0.04 2.71 2.88 1xrfA1 ASP 217 HB3 -0.05 -0.01 -0.07 -0.04 2.70 2.52 1xrfA1 GLY 218 H -0.27 0.61 -0.12 -0.55 8.43 8.10 1xrfA1 GLY 218 HA2 -0.56 0.06 0.44 -0.51 4.01 3.44 1xrfA1 GLY 218 HA3 -1.73 0.05 0.27 -0.51 4.01 2.09 1xrfA1 ILE 219 H -0.22 0.60 -0.09 -0.55 8.25 7.99 1xrfA1 ILE 219 HA 0.09 0.03 0.52 -0.75 4.18 4.06 1xrfA1 ILE 219 HB 0.02 0.12 0.19 -0.04 1.89 2.18 1xrfA1 ILE 219 HG12 0.24 -0.04 0.03 -0.04 1.49 1.68 1xrfA1 ILE 219 HG13 0.35 0.06 0.09 -0.04 1.21 1.67 1xrfA1 ILE 219 HG23 0.06 -0.02 -0.15 -0.04 0.93 0.77 1xrfA1 ILE 219 HD13 0.12 -0.04 -0.09 -0.04 0.88 0.82 1xrfA1 LEU 220 H -0.06 0.66 -0.05 -0.55 8.37 8.38 1xrfA1 LEU 220 HA -0.01 0.01 0.58 -0.75 4.35 4.19 1xrfA1 LEU 220 HB2 -0.03 0.08 0.06 -0.04 1.64 1.71 1xrfA1 LEU 220 HB3 -0.01 -0.05 -0.03 -0.04 1.64 1.51 1xrfA1 LEU 220 HG -0.01 0.20 0.05 -0.04 1.64 1.83 1xrfA1 LEU 220 HD13 -0.01 -0.04 -0.12 -0.04 0.93 0.72 1xrfA1 LEU 220 HD23 0.00 -0.03 -0.03 -0.04 0.89 0.80 1xrfA1 ALA 221 H -0.10 0.63 -0.16 -0.55 8.40 8.23 1xrfA1 ALA 221 HA -0.00 -0.06 0.42 -0.75 4.34 3.95 1xrfA1 ALA 221 HB3 -0.06 0.07 0.07 -0.04 1.41 1.44 1xrfA1 GLN 222 H -0.06 0.48 -0.25 -0.55 8.47 8.10 1xrfA1 GLN 222 HA 0.01 0.06 0.35 -0.75 4.36 4.04 1xrfA1 GLN 222 HB2 0.08 -0.00 0.10 -0.04 2.15 2.28 1xrfA1 GLN 222 HB3 0.07 0.05 0.18 -0.04 2.02 2.27 1xrfA1 GLN 222 HG2 0.05 -0.02 -0.23 -0.04 2.40 2.16 1xrfA1 GLN 222 HG3 0.04 0.03 0.04 -0.04 2.39 2.46 1xrfA1 GLN 222 HE21 0.06 -0.05 -0.01 -0.04 6.97 6.93 1xrfA1 GLN 222 HE22 0.05 -0.01 -0.04 -0.04 7.69 7.64 1xrfA1 ARG 223 H 0.01 0.39 -0.15 -0.55 8.46 8.16 1xrfA1 ARG 223 HA 0.02 0.04 0.36 -0.75 4.34 4.01 1xrfA1 ARG 223 HB2 0.02 0.14 0.19 -0.04 1.90 2.20 1xrfA1 ARG 223 HB3 0.01 -0.04 -0.02 -0.04 1.80 1.72 1xrfA1 ARG 223 HG2 0.03 0.02 0.03 -0.04 1.67 1.71 1xrfA1 ARG 223 HG3 0.03 -0.03 0.02 -0.04 1.67 1.64 1xrfA1 ARG 223 HD2 0.01 0.01 -0.00 -0.04 3.22 3.20 1xrfA1 ARG 223 HD3 0.02 -0.01 0.02 -0.04 3.22 3.20 1xrfA1 THR 224 H 0.01 0.47 -0.20 -0.55 8.28 8.01 1xrfA1 THR 224 HA 0.01 0.10 0.71 -0.75 4.39 4.45 1xrfA1 THR 224 HB 0.02 -0.01 -0.08 -0.04 4.32 4.21 1xrfA1 THR 224 HG23 0.01 -0.01 -0.00 -0.04 1.22 1.17 1xrfA1 GLY 225 H 0.02 0.39 -0.22 -0.55 8.43 8.07 1xrfA1 GLY 225 HA2 0.02 0.04 0.36 -0.51 4.01 3.92 1xrfA1 GLY 225 HA3 0.02 0.03 0.68 -0.51 4.01 4.24 1xrfA1 GLY 226 H 0.03 -0.06 -0.26 -0.55 8.43 7.59 1xrfA1 GLY 226 HA2 0.07 0.10 0.42 -0.51 4.01 4.09 1xrfA1 GLY 226 HA3 0.06 -0.06 0.25 -0.51 4.01 3.74 1xrfA1 HIS 227 H 0.14 0.19 0.12 -0.55 8.41 8.32 1xrfA1 HIS 227 HA 0.01 0.42 1.00 -0.75 4.63 5.30 1xrfA1 HIS 227 HB2 0.02 0.06 -0.01 -0.04 3.26 3.29 1xrfA1 HIS 227 HB3 0.03 -0.01 0.03 -0.04 3.20 3.20 1xrfA1 HIS 227 HD2 0.03 0.19 -0.12 -0.04 6.97 7.03 1xrfA1 HIS 227 HE1 -0.00 -0.00 0.00 -0.04 7.75 7.70 1xrfA1 VAL 228 H 0.23 0.61 0.33 -0.55 8.24 8.86 1xrfA1 VAL 228 HA -0.02 0.24 1.00 -0.75 4.13 4.59 1xrfA1 VAL 228 HB 0.01 -0.02 -0.04 -0.04 2.12 2.02 1xrfA1 VAL 228 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.88 1xrfA1 VAL 228 HG23 -0.00 -0.04 -0.18 -0.04 0.95 0.68 1xrfA1 HIS 229 H 0.00 0.71 0.36 -0.55 8.41 8.94 1xrfA1 HIS 229 HA 0.02 0.20 0.92 -0.75 4.63 5.02 1xrfA1 HIS 229 HB2 -0.20 0.09 -0.16 -0.04 3.26 2.95 1xrfA1 HIS 229 HB3 -0.12 -0.08 0.02 -0.04 3.20 2.98 1xrfA1 HIS 229 HD2 -0.08 -0.11 -0.31 -0.04 6.97 6.43 1xrfA1 HIS 229 HE1 0.00 0.04 -0.46 -0.04 7.75 7.29 1xrfA1 ILE 230 H -0.34 0.80 0.37 -0.55 8.25 8.54 1xrfA1 ILE 230 HA -0.06 0.08 0.77 -0.75 4.18 4.21 1xrfA1 ILE 230 HB -0.10 0.02 0.19 -0.04 1.89 1.97 1xrfA1 ILE 230 HG12 -0.04 0.19 0.01 -0.04 1.49 1.61 1xrfA1 ILE 230 HG13 0.01 -0.04 -0.02 -0.04 1.21 1.13 1xrfA1 ILE 230 HG23 0.06 -0.06 -0.12 -0.04 0.93 0.77 1xrfA1 ILE 230 HD13 0.00 -0.01 -0.15 -0.04 0.88 0.68 1xrfA1 GLN 231 H -0.01 0.51 0.37 -0.55 8.47 8.80 1xrfA1 GLN 231 HA -0.04 0.14 0.38 -0.75 4.36 4.09 1xrfA1 GLN 231 HB2 0.04 -0.13 -0.04 -0.04 2.15 1.98 1xrfA1 GLN 231 HB3 0.11 0.01 -0.08 -0.04 2.02 2.02 1xrfA1 GLN 231 HG2 -0.02 0.04 -0.19 -0.04 2.40 2.19 1xrfA1 GLN 231 HG3 -0.02 0.07 -0.12 -0.04 2.39 2.28 1xrfA1 GLN 231 HE21 -0.06 -0.09 -0.24 -0.04 6.97 6.54 1xrfA1 GLN 231 HE22 0.01 -0.05 -0.46 -0.04 7.69 7.14 1xrfA1 HIS 232 H 0.03 0.07 -0.01 -0.55 8.41 7.96 1xrfA1 HIS 232 HA -0.03 0.29 0.86 -0.75 4.63 5.00 1xrfA1 HIS 232 HB2 -0.12 0.09 -0.17 -0.04 3.26 3.02 1xrfA1 HIS 232 HB3 -0.49 -0.14 0.05 -0.04 3.20 2.58 1xrfA1 HIS 232 HD2 -0.11 -0.17 -0.46 -0.04 6.97 6.19 1xrfA1 HIS 232 HE1 0.07 0.07 -0.06 -0.04 7.75 7.79 1xrfA1 VAL 233 H -0.48 0.41 0.10 -0.55 8.24 7.72 1xrfA1 VAL 233 HA 0.00 0.00 0.73 -0.75 4.13 4.10 1xrfA1 VAL 233 HB -0.02 -0.09 -0.03 -0.04 2.12 1.95 1xrfA1 VAL 233 HG13 -0.00 0.00 -0.30 -0.04 0.97 0.62 1xrfA1 VAL 233 HG23 -0.08 0.05 -0.05 -0.04 0.95 0.83 1xrfA1 SER 234 H 0.05 -0.04 0.11 -0.55 8.46 8.04 1xrfA1 SER 234 HA -0.03 0.32 0.89 -0.75 4.49 4.92 1xrfA1 SER 234 HB2 0.13 0.12 0.11 -0.04 3.95 4.26 1xrfA1 SER 234 HB3 0.36 0.08 -0.09 -0.04 3.93 4.23 1xrfA1 THR 235 H 0.04 0.01 0.15 -0.55 8.28 7.93 1xrfA1 THR 235 HA 0.03 0.35 0.97 -0.75 4.39 4.99 1xrfA1 THR 235 HB 0.03 0.01 0.16 -0.04 4.32 4.48 1xrfA1 THR 235 HG23 0.06 0.06 -0.14 -0.04 1.22 1.15 1xrfA1 LYS 236 H 0.02 0.24 0.16 -0.55 8.42 8.29 1xrfA1 LYS 236 HA 0.02 0.15 0.36 -0.75 4.32 4.10 1xrfA1 LYS 236 HB2 0.01 0.03 0.13 -0.04 1.87 2.00 1xrfA1 LYS 236 HB3 0.01 -0.02 0.15 -0.04 1.79 1.90 1xrfA1 LYS 236 HG2 0.01 -0.00 -0.16 -0.04 1.46 1.26 1xrfA1 LYS 236 HG3 0.01 0.06 0.02 -0.04 1.46 1.51 1xrfA1 LYS 236 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 1xrfA1 LYS 236 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 1xrfA1 LYS 236 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1xrfA1 LYS 236 HE3 0.01 0.05 -0.03 -0.04 2.99 2.97 1xrfA1 LEU 237 H 0.02 0.09 -0.07 -0.55 8.37 7.86 1xrfA1 LEU 237 HA 0.01 0.14 0.34 -0.75 4.35 4.08 1xrfA1 LEU 237 HB2 0.01 0.05 0.10 -0.04 1.64 1.75 1xrfA1 LEU 237 HB3 0.02 -0.07 0.05 -0.04 1.64 1.60 1xrfA1 LEU 237 HG 0.01 -0.00 -0.16 -0.04 1.64 1.44 1xrfA1 LEU 237 HD13 -0.02 0.02 0.02 -0.04 0.93 0.91 1xrfA1 LEU 237 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84 1xrfA1 SER 238 H 0.04 -0.00 -0.32 -0.55 8.46 7.63 1xrfA1 SER 238 HA 0.06 0.05 0.41 -0.75 4.49 4.26 1xrfA1 SER 238 HB2 0.05 0.09 0.16 -0.04 3.95 4.20 1xrfA1 SER 238 HB3 0.06 0.10 -0.03 -0.04 3.93 4.03 1xrfA1 LEU 239 H 0.03 0.40 -0.16 -0.55 8.37 8.09 1xrfA1 LEU 239 HA 0.04 0.06 0.42 -0.75 4.35 4.11 1xrfA1 LEU 239 HB2 0.02 0.07 0.12 -0.04 1.64 1.82 1xrfA1 LEU 239 HB3 0.02 0.03 -0.04 -0.04 1.64 1.61 1xrfA1 LEU 239 HG 0.01 -0.08 -0.08 -0.04 1.64 1.46 1xrfA1 LEU 239 HD13 0.01 -0.02 -0.23 -0.04 0.93 0.65 1xrfA1 LEU 239 HD23 -0.00 0.01 -0.11 -0.04 0.89 0.75 1xrfA1 GLU 240 H 0.03 0.54 -0.09 -0.55 8.60 8.53 1xrfA1 GLU 240 HA 0.04 0.06 0.42 -0.75 4.29 4.05 1xrfA1 GLU 240 HB2 0.01 0.03 0.14 -0.04 2.09 2.23 1xrfA1 GLU 240 HB3 0.01 -0.01 -0.00 -0.04 1.99 1.94 1xrfA1 GLU 240 HG2 0.01 0.02 0.00 -0.04 2.34 2.34 1xrfA1 GLU 240 HG3 0.02 0.03 0.01 -0.04 2.34 2.36 1xrfA1 ILE 241 H 0.05 0.48 -0.20 -0.55 8.25 8.03 1xrfA1 ILE 241 HA 0.01 0.02 0.43 -0.75 4.18 3.90 1xrfA1 ILE 241 HB 0.11 0.08 0.15 -0.04 1.89 2.19 1xrfA1 ILE 241 HG12 -0.06 -0.01 -0.00 -0.04 1.49 1.38 1xrfA1 ILE 241 HG13 -0.00 0.10 0.05 -0.04 1.21 1.32 1xrfA1 ILE 241 HG23 0.26 -0.01 -0.15 -0.04 0.93 0.99 1xrfA1 ILE 241 HD13 0.03 -0.04 -0.09 -0.04 0.88 0.74 1xrfA1 ILE 242 H 0.12 0.47 -0.11 -0.55 8.25 8.18 1xrfA1 ILE 242 HA 0.27 0.01 0.43 -0.75 4.18 4.13 1xrfA1 ILE 242 HB 0.07 0.07 0.14 -0.04 1.89 2.13 1xrfA1 ILE 242 HG12 0.08 0.02 -0.06 -0.04 1.49 1.49 1xrfA1 ILE 242 HG13 0.13 -0.07 0.00 -0.04 1.21 1.23 1xrfA1 ILE 242 HG23 0.06 0.01 -0.19 -0.04 0.93 0.78 1xrfA1 ILE 242 HD13 0.04 -0.02 -0.14 -0.04 0.88 0.72 1xrfA1 GLU 243 H 0.08 0.58 -0.14 -0.55 8.60 8.58 1xrfA1 GLU 243 HA 0.05 0.08 0.38 -0.75 4.29 4.05 1xrfA1 GLU 243 HB2 0.04 0.02 0.08 -0.04 2.09 2.19 1xrfA1 GLU 243 HB3 0.05 0.02 0.11 -0.04 1.99 2.14 1xrfA1 GLU 243 HG2 0.02 -0.03 -0.04 -0.04 2.34 2.25 1xrfA1 GLU 243 HG3 0.03 -0.02 -0.14 -0.04 2.34 2.16 1xrfA1 PHE 244 H 0.16 0.56 -0.14 -0.55 8.34 8.37 1xrfA1 PHE 244 HA -0.08 -0.01 0.48 -0.75 4.62 4.26 1xrfA1 PHE 244 HB2 -0.13 -0.05 0.12 -0.04 3.15 3.05 1xrfA1 PHE 244 HB3 -0.23 0.17 0.23 -0.04 3.06 3.19 1xrfA1 PHE 244 HD2 -0.77 0.02 -0.03 -0.04 7.28 6.46 1xrfA1 PHE 244 HE2 -0.48 -0.02 -0.05 -0.04 7.38 6.78 1xrfA1 PHE 244 HZ -0.16 -0.01 -0.04 -0.04 7.32 7.07 1xrfA1 PHE 245 H 0.15 0.52 -0.12 -0.55 8.34 8.34 1xrfA1 PHE 245 HA -0.31 -0.01 0.43 -0.75 4.62 3.97 1xrfA1 PHE 245 HB2 0.06 0.11 0.15 -0.04 3.15 3.43 1xrfA1 PHE 245 HB3 0.00 -0.01 -0.03 -0.04 3.06 2.99 1xrfA1 PHE 245 HD2 0.08 0.04 -0.08 -0.04 7.28 7.28 1xrfA1 PHE 245 HE2 0.15 -0.05 -0.09 -0.04 7.38 7.35 1xrfA1 PHE 245 HZ 0.14 -0.01 -0.01 -0.04 7.32 7.40 1xrfA1 LYS 246 H 0.09 0.58 -0.04 -0.55 8.42 8.49 1xrfA1 LYS 246 HA 0.02 0.16 0.57 -0.75 4.32 4.31 1xrfA1 LYS 246 HB2 0.02 0.03 0.19 -0.04 1.87 2.06 1xrfA1 LYS 246 HB3 0.00 -0.03 0.04 -0.04 1.79 1.76 1xrfA1 LYS 246 HG2 0.03 0.12 0.15 -0.04 1.46 1.71 1xrfA1 LYS 246 HG3 0.07 0.09 0.07 -0.04 1.46 1.65 1xrfA1 LYS 246 HD2 0.03 -0.10 -0.04 -0.04 1.69 1.54 1xrfA1 LYS 246 HD3 0.01 -0.02 0.03 -0.04 1.68 1.67 1xrfA1 LYS 246 HE2 0.02 0.01 0.13 -0.04 2.99 3.11 1xrfA1 LYS 246 HE3 0.04 -0.07 0.07 -0.04 2.99 2.98 1xrfA1 GLU 247 H -0.06 0.60 -0.08 -0.55 8.60 8.51 1xrfA1 GLU 247 HA -0.05 0.04 0.56 -0.75 4.29 4.08 1xrfA1 GLU 247 HB2 -0.13 0.11 0.16 -0.04 2.09 2.20 1xrfA1 GLU 247 HB3 -0.07 -0.09 0.05 -0.04 1.99 1.84 1xrfA1 GLU 247 HG2 -0.02 -0.05 0.05 -0.04 2.34 2.28 1xrfA1 GLU 247 HG3 -0.02 0.13 0.08 -0.04 2.34 2.48 1xrfA1 LYS 248 H -0.22 0.35 -0.31 -0.55 8.42 7.69 1xrfA1 LYS 248 HA -0.12 0.06 0.64 -0.75 4.32 4.15 1xrfA1 LYS 248 HB2 -0.20 0.06 0.09 -0.04 1.87 1.78 1xrfA1 LYS 248 HB3 -0.14 -0.07 0.14 -0.04 1.79 1.68 1xrfA1 LYS 248 HG2 -0.93 0.36 0.06 -0.04 1.46 0.91 1xrfA1 LYS 248 HG3 -0.67 -0.11 -0.00 -0.04 1.46 0.64 1xrfA1 LYS 248 HD2 -0.17 0.00 0.00 -0.04 1.69 1.49 1xrfA1 LYS 248 HD3 -0.26 0.00 -0.19 -0.04 1.68 1.19 1xrfA1 LYS 248 HE2 -0.26 -0.02 -0.02 -0.04 2.99 2.64 1xrfA1 LYS 248 HE3 -0.10 -0.05 -0.02 -0.04 2.99 2.79 1xrfA1 GLY 249 H -0.05 0.37 -0.43 -0.55 8.43 7.77 1xrfA1 GLY 249 HA2 -0.03 0.07 0.27 -0.51 4.01 3.81 1xrfA1 GLY 249 HA3 -0.02 0.02 0.40 -0.51 4.01 3.90 1xrfA1 VAL 250 H 0.01 0.37 -0.06 -0.55 8.24 8.02 1xrfA1 VAL 250 HA 0.01 0.09 0.49 -0.75 4.13 3.96 1xrfA1 VAL 250 HB 0.11 -0.03 -0.08 -0.04 2.12 2.08 1xrfA1 VAL 250 HG13 -0.07 -0.01 -0.26 -0.04 0.97 0.58 1xrfA1 VAL 250 HG23 0.16 -0.01 -0.04 -0.04 0.95 1.02 1xrfA1 LYS 251 H -0.01 0.21 0.03 -0.55 8.42 8.10 1xrfA1 LYS 251 HA -0.10 0.11 0.42 -0.75 4.32 4.00 1xrfA1 LYS 251 HB2 0.01 0.20 0.16 -0.04 1.87 2.20 1xrfA1 LYS 251 HB3 -0.20 -0.07 0.10 -0.04 1.79 1.58 1xrfA1 LYS 251 HG2 -0.11 -0.01 -0.03 -0.04 1.46 1.27 1xrfA1 LYS 251 HG3 -0.04 0.03 0.00 -0.04 1.46 1.41 1xrfA1 LYS 251 HD2 0.00 0.12 -0.04 -0.04 1.69 1.73 1xrfA1 LYS 251 HD3 -0.00 -0.04 -0.09 -0.04 1.68 1.50 1xrfA1 LYS 251 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.86 1xrfA1 LYS 251 HE3 -0.03 -0.03 0.00 -0.04 2.99 2.90 1xrfA1 ILE 252 H 0.00 0.55 0.20 -0.55 8.25 8.45 1xrfA1 ILE 252 HA 0.15 0.33 0.97 -0.75 4.18 4.87 1xrfA1 ILE 252 HB -0.02 -0.04 -0.14 -0.04 1.89 1.65 1xrfA1 ILE 252 HG12 0.05 -0.03 -0.19 -0.04 1.49 1.27 1xrfA1 ILE 252 HG13 0.03 0.13 0.09 -0.04 1.21 1.42 1xrfA1 ILE 252 HG23 0.09 0.03 -0.10 -0.04 0.93 0.90 1xrfA1 ILE 252 HD13 -0.03 -0.05 -0.08 -0.04 0.88 0.68 1xrfA1 THR 253 H 0.18 0.50 0.41 -0.55 8.28 8.83 1xrfA1 THR 253 HA 0.08 0.22 0.87 -0.75 4.39 4.81 1xrfA1 THR 253 HB 0.23 -0.04 0.11 -0.04 4.32 4.59 1xrfA1 THR 253 HG23 0.09 0.02 -0.23 -0.04 1.22 1.07 1xrfA1 CYS 254 H 0.06 0.26 0.30 -0.55 8.50 8.56 1xrfA1 CYS 254 HA -0.39 0.21 0.81 -0.75 4.58 4.45 1xrfA1 CYS 254 HB2 -0.09 -0.00 0.10 -0.04 2.97 2.94 1xrfA1 CYS 254 HB3 -0.06 0.01 -0.11 -0.04 2.97 2.76 1xrfA1 GLU 255 H -0.09 0.37 0.20 -0.55 8.60 8.54 1xrfA1 GLU 255 HA 0.01 0.26 0.88 -0.75 4.29 4.69 1xrfA1 GLU 255 HB2 0.12 -0.00 -0.27 -0.04 2.09 1.90 1xrfA1 GLU 255 HB3 0.29 -0.01 -0.36 -0.04 1.99 1.87 1xrfA1 GLU 255 HG2 0.02 0.06 0.01 -0.04 2.34 2.39 1xrfA1 GLU 255 HG3 0.09 0.04 -0.36 -0.04 2.34 2.07 1xrfA1 VAL 256 H 0.01 0.61 0.33 -0.55 8.24 8.64 1xrfA1 VAL 256 HA 0.00 0.12 0.64 -0.75 4.13 4.14 1xrfA1 VAL 256 HB -0.01 0.00 -0.17 -0.04 2.12 1.90 1xrfA1 VAL 256 HG13 0.10 0.02 -0.18 -0.04 0.97 0.87 1xrfA1 VAL 256 HG23 0.04 0.02 -0.05 -0.04 0.95 0.92 1xrfA1 ASN 257 H 0.01 0.16 0.10 -0.55 8.53 8.26 1xrfA1 ASN 257 HA 0.04 0.32 0.77 -0.75 4.76 5.14 1xrfA1 ASN 257 HB2 -0.12 0.11 0.04 -0.04 2.88 2.87 1xrfA1 ASN 257 HB3 -0.17 -0.06 0.18 -0.04 2.79 2.70 1xrfA1 ASN 257 HD21 -0.18 -0.01 -0.02 -0.04 7.03 6.78 1xrfA1 ASN 257 HD22 -0.55 0.01 0.02 -0.04 7.74 7.17 1xrfA1 PRO 258 HA -0.00 0.09 0.33 -0.51 4.44 4.35 1xrfA1 PRO 258 HB2 -0.23 0.05 -0.12 -0.04 2.28 1.95 1xrfA1 PRO 258 HB3 -0.85 0.05 0.03 -0.04 2.02 1.22 1xrfA1 PRO 258 HG2 -0.04 -0.03 0.08 -0.04 2.03 2.00 1xrfA1 PRO 258 HG3 -0.37 0.08 0.05 -0.04 2.03 1.75 1xrfA1 PRO 258 HD2 0.04 0.06 0.16 -0.04 3.68 3.90 1xrfA1 PRO 258 HD3 0.10 0.26 0.25 -0.04 3.65 4.23 1xrfA1 ASN 259 H 0.01 0.11 -0.26 -0.55 8.53 7.85 1xrfA1 ASN 259 HA 0.04 0.12 0.40 -0.75 4.76 4.56 1xrfA1 ASN 259 HB2 0.04 0.04 -0.01 -0.04 2.88 2.92 1xrfA1 ASN 259 HB3 0.08 0.01 0.01 -0.04 2.79 2.85 1xrfA1 ASN 259 HD21 0.09 0.17 -0.01 -0.04 7.03 7.23 1xrfA1 ASN 259 HD22 0.04 0.06 -0.02 -0.04 7.74 7.78 1xrfA1 HIS 260 H 0.13 0.23 -0.41 -0.55 8.41 7.82 1xrfA1 HIS 260 HA 0.02 0.10 0.44 -0.75 4.63 4.43 1xrfA1 HIS 260 HB2 0.03 0.08 0.07 -0.04 3.26 3.40 1xrfA1 HIS 260 HB3 0.03 -0.02 -0.17 -0.04 3.20 3.01 1xrfA1 HIS 260 HD2 0.09 -0.05 -0.02 -0.04 6.97 6.94 1xrfA1 HIS 260 HE1 0.02 0.10 -0.04 -0.04 7.75 7.78 1xrfA1 LEU 261 H 0.10 0.25 -0.27 -0.55 8.37 7.89 1xrfA1 LEU 261 HA 0.06 0.04 1.03 -0.75 4.35 4.72 1xrfA1 LEU 261 HB2 0.06 0.15 0.01 -0.04 1.64 1.81 1xrfA1 LEU 261 HB3 0.06 -0.04 0.11 -0.04 1.64 1.72 1xrfA1 LEU 261 HG 0.10 0.10 -0.05 -0.04 1.64 1.75 1xrfA1 LEU 261 HD13 0.12 -0.02 -0.11 -0.04 0.93 0.88 1xrfA1 LEU 261 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.88 1xrfA1 LEU 262 H 0.04 0.19 -0.47 -0.55 8.37 7.58 1xrfA1 LEU 262 HA 0.01 0.08 -0.01 -0.75 4.35 3.68 1xrfA1 LEU 262 HB2 0.01 0.35 0.65 -0.04 1.64 2.60 1xrfA1 LEU 262 HB3 0.00 -0.05 0.10 -0.04 1.64 1.66 1xrfA1 LEU 262 HG 0.01 0.04 -0.11 -0.04 1.64 1.54 1xrfA1 LEU 262 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 1xrfA1 LEU 262 HD23 -0.00 0.01 -0.18 -0.04 0.89 0.67 1xrfA1 ASP 286 HA 0.02 -0.07 0.29 -0.75 4.63 4.11 1xrfA1 ASP 286 HB2 0.02 0.04 0.20 -0.04 2.71 2.93 1xrfA1 ASP 286 HB3 0.02 -0.08 0.14 -0.04 2.70 2.74 1xrfA1 ARG 287 H 0.01 0.17 0.16 -0.55 8.46 8.25 1xrfA1 ARG 287 HA 0.02 0.14 0.61 -0.75 4.34 4.37 1xrfA1 ARG 287 HB2 0.01 0.05 0.20 -0.04 1.90 2.11 1xrfA1 ARG 287 HB3 0.01 -0.05 -0.03 -0.04 1.80 1.69 1xrfA1 ARG 287 HG2 0.03 -0.06 -0.90 -0.04 1.67 0.69 1xrfA1 ARG 287 HG3 0.02 0.17 -1.52 -0.04 1.67 0.30 1xrfA1 ARG 287 HD2 0.01 0.15 -0.13 -0.04 3.22 3.21 1xrfA1 ARG 287 HD3 0.00 -0.08 -0.07 -0.04 3.22 3.03 1xrfA1 LEU 288 H 0.01 0.08 -0.11 -0.55 8.37 7.80 1xrfA1 LEU 288 HA 0.02 0.17 0.33 -0.75 4.35 4.11 1xrfA1 LEU 288 HB2 0.01 -0.06 0.04 -0.04 1.64 1.59 1xrfA1 LEU 288 HB3 0.01 0.04 -0.02 -0.04 1.64 1.64 1xrfA1 LEU 288 HG 0.01 -0.03 0.03 -0.04 1.64 1.60 1xrfA1 LEU 288 HD13 0.01 0.01 -0.00 -0.04 0.93 0.90 1xrfA1 LEU 288 HD23 0.01 0.03 -0.04 -0.04 0.89 0.84 1xrfA1 ALA 289 H 0.01 0.10 -0.34 -0.55 8.40 7.63 1xrfA1 ALA 289 HA 0.01 0.08 0.39 -0.75 4.34 4.07 1xrfA1 ALA 289 HB3 0.01 0.03 -0.02 -0.04 1.41 1.39 1xrfA1 LEU 290 H 0.01 0.49 -0.23 -0.55 8.37 8.10 1xrfA1 LEU 290 HA 0.00 -0.02 0.32 -0.75 4.35 3.90 1xrfA1 LEU 290 HB2 0.02 0.18 0.17 -0.04 1.64 1.97 1xrfA1 LEU 290 HB3 0.02 -0.02 -0.04 -0.04 1.64 1.56 1xrfA1 LEU 290 HG 0.00 0.08 -0.06 -0.04 1.64 1.63 1xrfA1 LEU 290 HD13 0.00 0.01 0.00 -0.04 0.93 0.91 1xrfA1 LEU 290 HD23 -0.04 0.01 -0.14 -0.04 0.89 0.69 1xrfA1 ILE 291 H 0.02 0.40 -0.27 -0.55 8.25 7.85 1xrfA1 ILE 291 HA 0.04 0.03 0.36 -0.75 4.18 3.86 1xrfA1 ILE 291 HB 0.02 0.04 0.18 -0.04 1.89 2.09 1xrfA1 ILE 291 HG12 0.05 -0.04 0.03 -0.04 1.49 1.48 1xrfA1 ILE 291 HG13 0.03 0.20 0.09 -0.04 1.21 1.50 1xrfA1 ILE 291 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.84 1xrfA1 ILE 291 HD13 0.03 0.03 -0.01 -0.04 0.88 0.88 1xrfA1 GLU 292 H 0.02 0.44 -0.17 -0.55 8.60 8.33 1xrfA1 GLU 292 HA 0.02 0.06 0.45 -0.75 4.29 4.06 1xrfA1 GLU 292 HB2 0.01 0.02 0.13 -0.04 2.09 2.21 1xrfA1 GLU 292 HB3 0.01 0.08 0.11 -0.04 1.99 2.15 1xrfA1 GLU 292 HG2 0.01 -0.05 -0.01 -0.04 2.34 2.25 1xrfA1 GLU 292 HG3 0.01 -0.01 -0.11 -0.04 2.34 2.19 1xrfA1 GLY 293 H 0.01 0.46 -0.27 -0.55 8.43 8.08 1xrfA1 GLY 293 HA2 0.00 -0.01 0.38 -0.51 4.01 3.88 1xrfA1 GLY 293 HA3 0.00 0.02 0.26 -0.51 4.01 3.78 1xrfA1 VAL 294 H 0.01 0.50 -0.19 -0.55 8.24 8.01 1xrfA1 VAL 294 HA -0.05 -0.00 0.45 -0.75 4.13 3.78 1xrfA1 VAL 294 HB 0.04 0.13 0.10 -0.04 2.12 2.35 1xrfA1 VAL 294 HG13 0.00 0.00 -0.18 -0.04 0.97 0.76 1xrfA1 VAL 294 HG23 0.02 0.05 -0.08 -0.04 0.95 0.90 1xrfA1 LYS 295 H 0.02 0.45 -0.10 -0.55 8.42 8.23 1xrfA1 LYS 295 HA 0.02 0.21 0.42 -0.75 4.32 4.22 1xrfA1 LYS 295 HB2 0.02 0.01 0.17 -0.04 1.87 2.04 1xrfA1 LYS 295 HB3 0.02 0.02 0.17 -0.04 1.79 1.96 1xrfA1 LYS 295 HG2 0.02 -0.07 -0.03 -0.04 1.46 1.33 1xrfA1 LYS 295 HG3 0.03 0.22 0.19 -0.04 1.46 1.86 1xrfA1 LYS 295 HD2 0.02 0.04 0.06 -0.04 1.69 1.77 1xrfA1 LYS 295 HD3 0.02 -0.07 0.02 -0.04 1.68 1.61 1xrfA1 LYS 295 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1xrfA1 LYS 295 HE3 0.02 0.04 0.02 -0.04 2.99 3.02 1xrfA1 ARG 296 H 0.00 0.40 -0.27 -0.55 8.46 8.05 1xrfA1 ARG 296 HA 0.01 0.07 0.38 -0.75 4.34 4.04 1xrfA1 ARG 296 HB2 0.00 -0.01 0.06 -0.04 1.90 1.92 1xrfA1 ARG 296 HB3 0.01 -0.04 0.05 -0.04 1.80 1.77 1xrfA1 ARG 296 HG2 0.01 -0.02 -0.00 -0.04 1.67 1.61 1xrfA1 ARG 296 HG3 0.01 0.10 0.04 -0.04 1.67 1.77 1xrfA1 ARG 296 HD2 0.01 -0.06 -0.03 -0.04 3.22 3.10 1xrfA1 ARG 296 HD3 0.01 -0.03 -0.11 -0.04 3.22 3.05 1xrfA1 GLY 297 H -0.01 0.35 -0.48 -0.55 8.43 7.73 1xrfA1 GLY 297 HA2 -0.03 0.09 0.24 -0.51 4.01 3.80 1xrfA1 GLY 297 HA3 -0.01 0.06 0.44 -0.51 4.01 3.99 1xrfA1 ILE 298 H -0.01 0.32 -0.05 -0.55 8.25 7.96 1xrfA1 ILE 298 HA 0.00 0.11 0.40 -0.75 4.18 3.94 1xrfA1 ILE 298 HB -0.00 -0.05 0.06 -0.04 1.89 1.85 1xrfA1 ILE 298 HG12 0.01 0.02 -0.06 -0.04 1.49 1.43 1xrfA1 ILE 298 HG13 0.00 0.05 -0.13 -0.04 1.21 1.10 1xrfA1 ILE 298 HG23 0.02 -0.03 -0.09 -0.04 0.93 0.79 1xrfA1 ILE 298 HD13 0.01 -0.03 -0.10 -0.04 0.88 0.73 1xrfA1 ILE 299 H -0.04 0.20 -0.21 -0.55 8.25 7.65 1xrfA1 ILE 299 HA -0.04 0.01 0.38 -0.75 4.18 3.77 1xrfA1 ILE 299 HB -0.11 0.04 -0.10 -0.04 1.89 1.67 1xrfA1 ILE 299 HG12 -0.04 -0.00 -0.28 -0.04 1.49 1.13 1xrfA1 ILE 299 HG13 -0.03 -0.07 -0.29 -0.04 1.21 0.78 1xrfA1 ILE 299 HG23 -0.11 -0.01 -0.31 -0.04 0.93 0.46 1xrfA1 ILE 299 HD13 -0.03 -0.00 -0.19 -0.04 0.88 0.62 1xrfA1 ASP 300 H -0.02 0.23 0.22 -0.55 8.40 8.27 1xrfA1 ASP 300 HA -0.05 0.13 0.25 -0.75 4.63 4.21 1xrfA1 ASP 300 HB2 0.06 0.09 0.21 -0.04 2.71 3.02 1xrfA1 ASP 300 HB3 0.01 -0.01 0.02 -0.04 2.70 2.67 1xrfA1 CYS 301 H -0.09 0.18 0.10 -0.55 8.50 8.15 1xrfA1 CYS 301 HA -0.27 0.12 0.81 -0.75 4.58 4.48 1xrfA1 CYS 301 HB2 -0.05 0.29 0.25 -0.04 2.97 3.42 1xrfA1 CYS 301 HB3 -0.04 -0.01 -0.40 -0.04 2.97 2.49 1xrfA1 PHE 302 H -0.24 0.54 0.27 -0.55 8.34 8.35 1xrfA1 PHE 302 HA -0.12 0.31 0.97 -0.75 4.62 5.02 1xrfA1 PHE 302 HB2 -0.89 0.06 0.07 -0.04 3.15 2.35 1xrfA1 PHE 302 HB3 -0.28 -0.08 0.07 -0.04 3.06 2.72 1xrfA1 PHE 302 HD2 -0.74 0.09 -0.05 -0.04 7.28 6.55 1xrfA1 PHE 302 HE2 -0.15 -0.02 -0.07 -0.04 7.38 7.09 1xrfA1 PHE 302 HZ -0.07 -0.00 -0.08 -0.04 7.32 7.13 1xrfA1 ALA 303 H 0.14 0.66 0.11 -0.55 8.40 8.76 1xrfA1 ALA 303 HA 0.11 0.04 0.58 -0.75 4.34 4.32 1xrfA1 ALA 303 HB3 0.14 0.01 -0.13 -0.04 1.41 1.39 1xrfA1 THR 304 H -0.00 0.08 0.09 -0.55 8.28 7.90 1xrfA1 THR 304 HA 0.02 0.09 0.33 -0.75 4.39 4.07 1xrfA1 THR 304 HB 0.03 -0.05 -0.20 -0.04 4.32 4.06 1xrfA1 THR 304 HG23 -0.00 0.02 -0.10 -0.04 1.22 1.09 1xrfA1 ASP 305 H -0.12 0.09 -0.07 -0.55 8.40 7.76 1xrfA1 ASP 305 HA -0.69 0.10 0.20 -0.75 4.63 3.49 1xrfA1 ASP 305 HB2 -0.45 -0.01 -0.12 -0.04 2.71 2.10 1xrfA1 ASP 305 HB3 -0.23 0.18 0.14 -0.04 2.70 2.75 1xrfA1 HIS 306 H 0.02 0.03 -0.10 -0.55 8.41 7.82 1xrfA1 HIS 306 HA -0.04 0.08 0.45 -0.75 4.63 4.36 1xrfA1 HIS 306 HB2 -0.09 -0.05 0.11 -0.04 3.26 3.20 1xrfA1 HIS 306 HB3 -0.06 -0.06 0.20 -0.04 3.20 3.24 1xrfA1 HIS 306 HD2 -0.03 0.20 -0.12 -0.04 6.97 6.98 1xrfA1 HIS 306 HE1 0.02 0.03 0.02 -0.04 7.75 7.77 1xrfA1 ALA 307 H -0.25 0.41 -0.06 -0.55 8.40 7.94 1xrfA1 ALA 307 HA -0.13 0.13 0.78 -0.75 4.34 4.36 1xrfA1 ALA 307 HB3 -0.12 -0.01 -0.05 -0.04 1.41 1.20 1xrfA1 PRO 308 HA -0.23 -0.07 0.42 -0.51 4.44 4.05 1xrfA1 PRO 308 HB2 -0.17 0.01 -0.19 -0.04 2.28 1.89 1xrfA1 PRO 308 HB3 -0.12 0.06 0.00 -0.04 2.02 1.92 1xrfA1 PRO 308 HG2 -0.02 0.08 -0.11 -0.04 2.03 1.94 1xrfA1 PRO 308 HG3 -0.13 -0.11 -0.05 -0.04 2.03 1.70 1xrfA1 PRO 308 HD2 -0.11 0.10 0.08 -0.04 3.68 3.71 1xrfA1 PRO 308 HD3 -0.14 0.14 -0.31 -0.04 3.65 3.29 1xrfA1 HIS 309 H -0.08 0.17 0.28 -0.55 8.41 8.23 1xrfA1 HIS 309 HA -0.07 0.13 0.74 -0.75 4.63 4.68 1xrfA1 HIS 309 HB2 -0.06 0.06 0.03 -0.04 3.26 3.25 1xrfA1 HIS 309 HB3 -0.05 -0.08 0.00 -0.04 3.20 3.03 1xrfA1 HIS 309 HD2 -0.07 0.26 -0.10 -0.04 6.97 7.01 1xrfA1 HIS 309 HE1 -0.09 -0.03 -0.08 -0.04 7.75 7.51 1xrfA1 GLN 310 H 0.09 0.09 0.14 -0.55 8.47 8.25 1xrfA1 GLN 310 HA -0.00 0.24 1.14 -0.75 4.36 4.98 1xrfA1 GLN 310 HB2 0.11 -0.02 0.01 -0.04 2.15 2.20 1xrfA1 GLN 310 HB3 0.04 0.03 0.12 -0.04 2.02 2.17 1xrfA1 GLN 310 HG2 -0.01 0.03 -0.17 -0.04 2.40 2.22 1xrfA1 GLN 310 HG3 0.00 -0.12 -0.35 -0.04 2.39 1.88 1xrfA1 GLN 310 HE21 0.06 0.18 0.07 -0.04 6.97 7.24 1xrfA1 GLN 310 HE22 0.00 -0.03 -0.11 -0.04 7.69 7.51 1xrfA1 THR 311 H 0.03 0.06 0.00 -0.55 8.28 7.83 1xrfA1 THR 311 HA -0.01 0.28 0.73 -0.75 4.39 4.64 1xrfA1 THR 311 HB -0.01 0.05 0.07 -0.04 4.32 4.39 1xrfA1 THR 311 HG23 0.02 -0.00 -0.09 -0.04 1.22 1.11 1xrfA1 MET 321 HA -0.02 -0.05 0.13 -0.75 4.52 3.83 1xrfA1 MET 321 HB2 -0.01 -0.03 -0.04 -0.04 2.15 2.03 1xrfA1 MET 321 HB3 0.03 0.04 0.07 -0.04 2.03 2.13 1xrfA1 MET 321 HG2 -0.03 -0.00 0.03 -0.04 2.63 2.59 1xrfA1 MET 321 HG3 -0.04 -0.02 0.02 -0.04 2.56 2.49 1xrfA1 MET 321 HE3 -0.07 -0.00 -0.01 -0.04 2.10 1.98 1xrfA1 PRO 322 HA -0.04 0.13 0.48 -0.51 4.44 4.50 1xrfA1 PRO 322 HB2 -0.01 0.13 -0.18 -0.04 2.28 2.19 1xrfA1 PRO 322 HB3 -0.07 -0.04 -1.23 -0.04 2.02 0.63 1xrfA1 PRO 322 HG2 -0.02 -0.01 -0.05 -0.04 2.03 1.91 1xrfA1 PRO 322 HG3 -0.04 -0.03 -0.08 -0.04 2.03 1.84 1xrfA1 PRO 322 HD2 -0.01 0.06 0.31 -0.04 3.68 4.00 1xrfA1 PRO 322 HD3 -0.03 0.06 -0.12 -0.04 3.65 3.52 1xrfA1 GLY 323 H 0.01 0.05 0.21 -0.55 8.43 8.16 1xrfA1 GLY 323 HA2 0.06 0.08 0.68 -0.51 4.01 4.31 1xrfA1 GLY 323 HA3 0.13 -0.02 0.34 -0.51 4.01 3.94 1xrfA1 ILE 324 H 0.00 0.23 0.24 -0.55 8.25 8.17 1xrfA1 ILE 324 HA 0.02 0.27 0.95 -0.75 4.18 4.67 1xrfA1 ILE 324 HB 0.05 0.02 0.25 -0.04 1.89 2.17 1xrfA1 ILE 324 HG12 0.13 0.05 0.01 -0.04 1.49 1.64 1xrfA1 ILE 324 HG13 0.01 -0.04 -0.17 -0.04 1.21 0.97 1xrfA1 ILE 324 HG23 0.09 0.02 -0.22 -0.04 0.93 0.79 1xrfA1 ILE 324 HD13 0.16 -0.04 -0.07 -0.04 0.88 0.89 1xrfA1 ILE 325 H -0.06 0.49 0.17 -0.55 8.25 8.30 1xrfA1 ILE 325 HA -0.53 -0.10 0.52 -0.75 4.18 3.31 1xrfA1 ILE 325 HB -0.06 -0.14 -0.02 -0.04 1.89 1.63 1xrfA1 ILE 325 HG12 -0.03 0.11 -0.25 -0.04 1.49 1.28 1xrfA1 ILE 325 HG13 0.06 0.01 -0.28 -0.04 1.21 0.96 1xrfA1 ILE 325 HG23 -0.36 0.02 -0.12 -0.04 0.93 0.44 1xrfA1 ILE 325 HD13 0.11 0.01 -0.30 -0.04 0.88 0.66 1xrfA1 GLY 326 H 0.41 -0.12 0.16 -0.55 8.43 8.34 1xrfA1 GLY 326 HA2 0.11 0.22 0.79 -0.51 4.01 4.62 1xrfA1 GLY 326 HA3 0.09 0.18 0.03 -0.51 4.01 3.80 1xrfA1 LEU 327 H 0.44 0.01 0.13 -0.55 8.37 8.40 1xrfA1 LEU 327 HA 0.02 0.10 0.47 -0.75 4.35 4.19 1xrfA1 LEU 327 HB2 -0.12 -0.08 0.03 -0.04 1.64 1.43 1xrfA1 LEU 327 HB3 -0.05 0.21 -0.24 -0.04 1.64 1.52 1xrfA1 LEU 327 HG -0.34 -0.16 0.05 -0.04 1.64 1.16 1xrfA1 LEU 327 HD13 -0.67 0.03 -0.04 -0.04 0.93 0.21 1xrfA1 LEU 327 HD23 -0.59 0.02 -0.03 -0.04 0.89 0.26 1xrfA1 GLN 328 H 0.17 -0.01 -0.22 -0.55 8.47 7.87 1xrfA1 GLN 328 HA 0.13 0.22 0.26 -0.75 4.36 4.23 1xrfA1 GLN 328 HB2 0.22 -0.12 -0.04 -0.04 2.15 2.16 1xrfA1 GLN 328 HB3 0.35 0.09 -0.07 -0.04 2.02 2.36 1xrfA1 GLN 328 HG2 0.01 0.16 -0.09 -0.04 2.40 2.44 1xrfA1 GLN 328 HG3 0.08 -0.14 0.01 -0.04 2.39 2.30 1xrfA1 GLN 328 HE21 0.11 0.52 0.07 -0.04 6.97 7.63 1xrfA1 GLN 328 HE22 -0.02 0.05 -0.02 -0.04 7.69 7.65 1xrfA1 THR 329 H 0.18 0.13 -0.50 -0.55 8.28 7.53 1xrfA1 THR 329 HA 0.23 0.32 0.97 -0.75 4.39 5.16 1xrfA1 THR 329 HB 0.02 0.01 0.10 -0.04 4.32 4.41 1xrfA1 THR 329 HG23 0.02 -0.01 -0.19 -0.04 1.22 0.99 1xrfA1 ALA 330 H 0.18 0.32 -0.14 -0.55 8.40 8.20 1xrfA1 ALA 330 HA 0.10 -0.05 0.24 -0.75 4.34 3.87 1xrfA1 ALA 330 HB3 0.31 0.03 0.05 -0.04 1.41 1.75 1xrfA1 LEU 331 H -0.01 0.21 -0.20 -0.55 8.37 7.82 1xrfA1 LEU 331 HA -0.23 0.03 0.45 -0.75 4.35 3.85 1xrfA1 LEU 331 HB2 -0.39 0.08 0.01 -0.04 1.64 1.30 1xrfA1 LEU 331 HB3 -0.08 0.08 -0.04 -0.04 1.64 1.56 1xrfA1 LEU 331 HG -0.19 0.02 -0.47 -0.04 1.64 0.97 1xrfA1 LEU 331 HD13 -0.70 -0.01 -0.09 -0.04 0.93 0.08 1xrfA1 LEU 331 HD23 -0.37 -0.01 -0.28 -0.04 0.89 0.19 1xrfA1 PRO 332 HA 0.08 0.17 0.53 -0.51 4.44 4.71 1xrfA1 PRO 332 HB2 0.01 -0.10 -0.07 -0.04 2.28 2.08 1xrfA1 PRO 332 HB3 0.21 0.21 -0.19 -0.04 2.02 2.21 1xrfA1 PRO 332 HG2 0.08 0.04 0.05 -0.04 2.03 2.16 1xrfA1 PRO 332 HG3 0.38 0.08 0.02 -0.04 2.03 2.47 1xrfA1 PRO 332 HD2 0.17 -0.11 -0.27 -0.04 3.68 3.42 1xrfA1 PRO 332 HD3 0.24 0.20 -0.07 -0.04 3.65 3.98 1xrfA1 SER 333 H 0.02 0.52 -0.30 -0.55 8.46 8.16 1xrfA1 SER 333 HA -0.01 0.10 0.55 -0.75 4.49 4.38 1xrfA1 SER 333 HB2 -0.01 0.02 -0.05 -0.04 3.95 3.87 1xrfA1 SER 333 HB3 -0.02 0.14 -0.41 -0.04 3.93 3.60 1xrfA1 ALA 334 H -0.07 0.61 -0.08 -0.55 8.40 8.31 1xrfA1 ALA 334 HA -0.25 -0.01 0.39 -0.75 4.34 3.71 1xrfA1 ALA 334 HB3 -0.27 0.01 0.10 -0.04 1.41 1.21 1xrfA1 LEU 335 H 0.02 0.59 -0.22 -0.55 8.37 8.22 1xrfA1 LEU 335 HA 0.20 -0.08 0.40 -0.75 4.35 4.11 1xrfA1 LEU 335 HB2 0.10 0.24 0.23 -0.04 1.64 2.16 1xrfA1 LEU 335 HB3 0.21 -0.03 0.11 -0.04 1.64 1.88 1xrfA1 LEU 335 HG 0.01 0.08 0.00 -0.04 1.64 1.69 1xrfA1 LEU 335 HD13 0.11 0.01 -0.06 -0.04 0.93 0.95 1xrfA1 LEU 335 HD23 0.18 -0.04 -0.01 -0.04 0.89 0.98 1xrfA1 GLU 336 H 0.05 0.46 -0.35 -0.55 8.60 8.21 1xrfA1 GLU 336 HA 0.04 -0.02 0.50 -0.75 4.29 4.07 1xrfA1 GLU 336 HB2 0.02 0.02 0.16 -0.04 2.09 2.25 1xrfA1 GLU 336 HB3 0.02 0.31 0.15 -0.04 1.99 2.42 1xrfA1 GLU 336 HG2 0.01 0.05 -0.03 -0.04 2.34 2.33 1xrfA1 GLU 336 HG3 0.02 -0.09 -0.11 -0.04 2.34 2.12 1xrfA1 LEU 337 H 0.06 0.38 -0.24 -0.55 8.37 8.02 1xrfA1 LEU 337 HA 0.06 0.03 0.42 -0.75 4.35 4.12 1xrfA1 LEU 337 HB2 0.14 0.20 0.11 -0.04 1.64 2.04 1xrfA1 LEU 337 HB3 0.12 -0.11 -0.04 -0.04 1.64 1.57 1xrfA1 LEU 337 HG 0.05 0.15 0.05 -0.04 1.64 1.84 1xrfA1 LEU 337 HD13 0.19 -0.02 -0.04 -0.04 0.93 1.02 1xrfA1 LEU 337 HD23 0.07 -0.01 -0.04 -0.04 0.89 0.86 1xrfA1 TYR 338 H 0.23 0.39 -0.11 -0.55 8.29 8.25 1xrfA1 TYR 338 HA 0.06 0.14 0.63 -0.75 4.56 4.64 1xrfA1 TYR 338 HB2 0.10 -0.04 -0.03 -0.04 3.06 3.04 1xrfA1 TYR 338 HB3 0.08 0.11 0.17 -0.04 2.98 3.30 1xrfA1 TYR 338 HD2 0.08 0.13 -0.00 -0.04 7.15 7.31 1xrfA1 TYR 338 HE2 0.06 -0.06 0.00 -0.04 6.85 6.81 1xrfA1 ARG 339 H 0.04 0.68 -0.06 -0.55 8.46 8.57 1xrfA1 ARG 339 HA -0.34 -0.00 0.45 -0.75 4.34 3.70 1xrfA1 ARG 339 HB2 -0.01 0.11 0.13 -0.04 1.90 2.09 1xrfA1 ARG 339 HB3 -0.06 -0.07 0.03 -0.04 1.80 1.67 1xrfA1 ARG 339 HG2 -0.10 -0.09 0.03 -0.04 1.67 1.46 1xrfA1 ARG 339 HG3 0.06 0.16 0.05 -0.04 1.67 1.89 1xrfA1 ARG 339 HD2 0.00 -0.07 -0.01 -0.04 3.22 3.10 1xrfA1 ARG 339 HD3 0.06 0.01 -0.04 -0.04 3.22 3.21 1xrfA1 LYS 340 H -0.01 0.40 -0.37 -0.55 8.42 7.89 1xrfA1 LYS 340 HA -0.03 0.10 0.76 -0.75 4.32 4.40 1xrfA1 LYS 340 HB2 0.02 0.03 0.08 -0.04 1.87 1.95 1xrfA1 LYS 340 HB3 0.00 -0.08 0.16 -0.04 1.79 1.83 1xrfA1 LYS 340 HG2 -0.01 -0.05 -0.04 -0.04 1.46 1.32 1xrfA1 LYS 340 HG3 0.01 0.32 0.04 -0.04 1.46 1.79 1xrfA1 LYS 340 HD2 0.01 0.00 -0.02 -0.04 1.69 1.63 1xrfA1 LYS 340 HD3 0.01 -0.05 0.02 -0.04 1.68 1.61 1xrfA1 LYS 340 HE2 -0.00 -0.06 0.00 -0.04 2.99 2.89 1xrfA1 LYS 340 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 1xrfA1 GLY 341 H -0.05 0.42 -0.45 -0.55 8.43 7.81 1xrfA1 GLY 341 HA2 -0.01 0.05 0.25 -0.51 4.01 3.79 1xrfA1 GLY 341 HA3 -0.01 -0.01 0.21 -0.51 4.01 3.69 1xrfA1 ILE 342 H 0.05 0.41 -0.16 -0.55 8.25 7.99 1xrfA1 ILE 342 HA 0.04 0.07 0.58 -0.75 4.18 4.12 1xrfA1 ILE 342 HB 0.07 0.01 0.04 -0.04 1.89 1.97 1xrfA1 ILE 342 HG12 0.03 -0.04 -0.05 -0.04 1.49 1.39 1xrfA1 ILE 342 HG13 0.03 0.12 -0.21 -0.04 1.21 1.10 1xrfA1 ILE 342 HG23 0.05 -0.03 -0.10 -0.04 0.93 0.81 1xrfA1 ILE 342 HD13 0.04 -0.02 -0.01 -0.04 0.88 0.84 1xrfA1 ILE 343 H 0.13 0.23 -0.13 -0.55 8.25 7.93 1xrfA1 ILE 343 HA 0.08 0.20 0.65 -0.75 4.18 4.36 1xrfA1 ILE 343 HB 0.10 -0.05 -0.01 -0.04 1.89 1.89 1xrfA1 ILE 343 HG12 0.18 -0.07 -0.30 -0.04 1.49 1.26 1xrfA1 ILE 343 HG13 0.21 -0.01 -0.30 -0.04 1.21 1.07 1xrfA1 ILE 343 HG23 0.08 0.03 -0.34 -0.04 0.93 0.65 1xrfA1 ILE 343 HD13 0.26 0.01 -0.13 -0.04 0.88 0.98 1xrfA1 SER 344 H 0.10 0.15 0.09 -0.55 8.46 8.25 1xrfA1 SER 344 HA 0.22 0.20 0.65 -0.75 4.49 4.81 1xrfA1 SER 344 HB2 0.10 -0.04 0.14 -0.04 3.95 4.11 1xrfA1 SER 344 HB3 0.09 0.16 0.11 -0.04 3.93 4.25 1xrfA1 LEU 345 H 0.11 0.21 0.14 -0.55 8.37 8.28 1xrfA1 LEU 345 HA -0.24 0.14 0.53 -0.75 4.35 4.02 1xrfA1 LEU 345 HB2 -0.58 0.08 0.13 -0.04 1.64 1.22 1xrfA1 LEU 345 HB3 -0.05 -0.02 0.11 -0.04 1.64 1.63 1xrfA1 LEU 345 HG 0.01 -0.01 -0.11 -0.04 1.64 1.49 1xrfA1 LEU 345 HD13 -0.23 0.01 0.02 -0.04 0.93 0.69 1xrfA1 LEU 345 HD23 -0.08 0.01 -0.02 -0.04 0.89 0.76 1xrfA1 LYS 346 H 0.06 0.11 -0.11 -0.55 8.42 7.93 1xrfA1 LYS 346 HA 0.09 0.10 0.35 -0.75 4.32 4.10 1xrfA1 LYS 346 HB2 0.08 0.02 0.06 -0.04 1.87 1.99 1xrfA1 LYS 346 HB3 0.07 0.00 0.03 -0.04 1.79 1.85 1xrfA1 LYS 346 HG2 0.06 0.02 -0.12 -0.04 1.46 1.37 1xrfA1 LYS 346 HG3 0.07 -0.01 0.01 -0.04 1.46 1.49 1xrfA1 LYS 346 HD2 0.06 0.01 -0.05 -0.04 1.69 1.67 1xrfA1 LYS 346 HD3 0.05 0.01 -0.05 -0.04 1.68 1.66 1xrfA1 LYS 346 HE2 0.04 0.05 -0.03 -0.04 2.99 3.00 1xrfA1 LYS 346 HE3 0.05 -0.07 0.00 -0.04 2.99 2.92 1xrfA1 LYS 347 H 0.06 0.03 -0.38 -0.55 8.42 7.58 1xrfA1 LYS 347 HA 0.03 0.10 0.40 -0.75 4.32 4.10 1xrfA1 LYS 347 HB2 0.03 -0.01 0.08 -0.04 1.87 1.93 1xrfA1 LYS 347 HB3 0.06 -0.00 0.13 -0.04 1.79 1.93 1xrfA1 LYS 347 HG2 -0.01 0.02 -0.15 -0.04 1.46 1.28 1xrfA1 LYS 347 HG3 -0.03 0.01 0.04 -0.04 1.46 1.44 1xrfA1 LYS 347 HD2 -0.00 0.00 0.02 -0.04 1.69 1.67 1xrfA1 LYS 347 HD3 0.02 -0.11 0.06 -0.04 1.68 1.62 1xrfA1 LYS 347 HE2 -0.01 -0.07 -0.03 -0.04 2.99 2.84 1xrfA1 LYS 347 HE3 -0.05 -0.01 0.02 -0.04 2.99 2.91 1xrfA1 LEU 348 H 0.08 0.44 -0.22 -0.55 8.37 8.11 1xrfA1 LEU 348 HA 0.19 0.03 0.27 -0.75 4.35 4.08 1xrfA1 LEU 348 HB2 0.14 0.03 0.00 -0.04 1.64 1.76 1xrfA1 LEU 348 HB3 0.07 0.09 0.15 -0.04 1.64 1.91 1xrfA1 LEU 348 HG 0.28 -0.04 -0.07 -0.04 1.64 1.77 1xrfA1 LEU 348 HD13 0.09 0.01 -0.22 -0.04 0.93 0.77 1xrfA1 LEU 348 HD23 0.13 -0.00 -0.26 -0.04 0.89 0.72 1xrfA1 ILE 349 H 0.12 0.50 -0.16 -0.55 8.25 8.16 1xrfA1 ILE 349 HA 0.24 0.03 0.36 -0.75 4.18 4.06 1xrfA1 ILE 349 HB 0.14 0.02 0.12 -0.04 1.89 2.13 1xrfA1 ILE 349 HG12 0.37 0.01 -0.03 -0.04 1.49 1.80 1xrfA1 ILE 349 HG13 0.23 0.01 0.00 -0.04 1.21 1.41 1xrfA1 ILE 349 HG23 0.19 0.01 -0.06 -0.04 0.93 1.02 1xrfA1 ILE 349 HD13 0.23 -0.01 -0.07 -0.04 0.88 0.98 1xrfA1 GLU 350 H 0.07 0.61 -0.09 -0.55 8.60 8.65 1xrfA1 GLU 350 HA 0.06 -0.14 0.55 -0.75 4.29 4.01 1xrfA1 GLU 350 HB2 0.01 0.17 0.19 -0.04 2.09 2.42 1xrfA1 GLU 350 HB3 0.00 0.01 -0.01 -0.04 1.99 1.95 1xrfA1 GLU 350 HG2 0.03 -0.09 0.06 -0.04 2.34 2.30 1xrfA1 GLU 350 HG3 0.05 0.08 0.12 -0.04 2.34 2.54 1xrfA1 MET 351 H -0.03 0.54 -0.20 -0.55 8.47 8.23 1xrfA1 MET 351 HA -0.14 0.22 0.67 -0.75 4.52 4.51 1xrfA1 MET 351 HB2 -0.37 0.09 0.09 -0.04 2.15 1.92 1xrfA1 MET 351 HB3 -0.73 -0.24 0.04 -0.04 2.03 1.06 1xrfA1 MET 351 HG2 -0.26 0.18 -0.10 -0.04 2.63 2.41 1xrfA1 MET 351 HG3 -0.17 0.19 0.03 -0.04 2.56 2.58 1xrfA1 MET 351 HE3 -0.88 -0.02 -0.36 -0.04 2.10 0.80 1xrfA1 PHE 352 H 0.11 0.36 -0.27 -0.55 8.34 7.99 1xrfA1 PHE 352 HA 0.04 0.16 0.97 -0.75 4.62 5.04 1xrfA1 PHE 352 HB2 -0.25 0.12 0.11 -0.04 3.15 3.09 1xrfA1 PHE 352 HB3 -0.55 -0.09 0.08 -0.04 3.06 2.47 1xrfA1 PHE 352 HD2 -0.18 0.06 -0.04 -0.04 7.28 7.09 1xrfA1 PHE 352 HE2 -0.13 -0.07 -0.09 -0.04 7.38 7.04 1xrfA1 PHE 352 HZ -0.35 0.06 -0.32 -0.04 7.32 6.67 1xrfA1 THR 353 H 0.12 0.28 -0.13 -0.55 8.28 8.00 1xrfA1 THR 353 HA 0.18 0.18 1.06 -0.75 4.39 5.06 1xrfA1 THR 353 HB 0.13 0.00 0.08 -0.04 4.32 4.49 1xrfA1 THR 353 HG23 0.29 0.02 -0.29 -0.04 1.22 1.20 1xrfA1 ILE 354 H 0.08 0.12 0.29 -0.55 8.25 8.19 1xrfA1 ILE 354 HA 0.04 0.12 0.51 -0.75 4.18 4.09 1xrfA1 ILE 354 HB 0.04 0.06 0.23 -0.04 1.89 2.18 1xrfA1 ILE 354 HG12 0.02 -0.05 0.03 -0.04 1.49 1.44 1xrfA1 ILE 354 HG13 0.02 0.03 -0.06 -0.04 1.21 1.15 1xrfA1 ILE 354 HG23 0.03 -0.01 0.07 -0.04 0.93 0.98 1xrfA1 ILE 354 HD13 0.02 0.01 0.04 -0.04 0.88 0.91 1xrfA1 ASN 355 H 0.03 0.51 0.06 -0.55 8.53 8.58 1xrfA1 ASN 355 HA 0.01 0.05 0.50 -0.75 4.76 4.56 1xrfA1 ASN 355 HB2 -0.03 0.11 0.22 -0.04 2.88 3.14 1xrfA1 ASN 355 HB3 -0.02 -0.04 0.02 -0.04 2.79 2.71 1xrfA1 ASN 355 HD21 -0.04 -0.12 -0.02 -0.04 7.03 6.81 1xrfA1 ASN 355 HD22 -0.07 0.55 0.13 -0.04 7.74 8.30 1xrfA1 PRO 356 HA -0.02 -0.01 0.38 -0.51 4.44 4.29 1xrfA1 PRO 356 HB2 0.06 -0.02 -0.12 -0.04 2.28 2.16 1xrfA1 PRO 356 HB3 0.03 -0.05 0.02 -0.04 2.02 1.98 1xrfA1 PRO 356 HG2 0.11 0.12 -0.25 -0.04 2.03 1.98 1xrfA1 PRO 356 HG3 0.10 0.18 -0.01 -0.04 2.03 2.25 1xrfA1 PRO 356 HD2 0.05 -0.08 -0.30 -0.04 3.68 3.31 1xrfA1 PRO 356 HD3 -0.00 0.21 0.03 -0.04 3.65 3.84 1xrfA1 ALA 357 H 0.04 0.55 -0.32 -0.55 8.40 8.12 1xrfA1 ALA 357 HA 0.02 -0.08 0.26 -0.75 4.34 3.78 1xrfA1 ALA 357 HB3 0.03 0.03 -0.01 -0.04 1.41 1.42 1xrfA1 ARG 358 H 0.02 0.54 -0.18 -0.55 8.46 8.28 1xrfA1 ARG 358 HA 0.01 0.04 0.45 -0.75 4.34 4.09 1xrfA1 ARG 358 HB2 0.01 0.13 0.18 -0.04 1.90 2.18 1xrfA1 ARG 358 HB3 0.00 -0.04 0.01 -0.04 1.80 1.73 1xrfA1 ARG 358 HG2 0.00 -0.04 0.03 -0.04 1.67 1.63 1xrfA1 ARG 358 HG3 0.01 0.03 0.06 -0.04 1.67 1.73 1xrfA1 ARG 358 HD2 0.01 0.01 -0.05 -0.04 3.22 3.15 1xrfA1 ARG 358 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1xrfA1 ILE 359 H 0.01 0.39 -0.22 -0.55 8.25 7.88 1xrfA1 ILE 359 HA 0.21 0.03 0.31 -0.75 4.18 3.97 1xrfA1 ILE 359 HB -0.06 0.09 0.11 -0.04 1.89 1.99 1xrfA1 ILE 359 HG12 0.16 -0.05 -0.07 -0.04 1.49 1.49 1xrfA1 ILE 359 HG13 0.04 0.15 -0.05 -0.04 1.21 1.31 1xrfA1 ILE 359 HG23 -0.27 -0.03 -0.20 -0.04 0.93 0.39 1xrfA1 ILE 359 HD13 -0.01 -0.05 -0.19 -0.04 0.88 0.59 1xrfA1 ILE 360 H -0.03 0.40 -0.15 -0.55 8.25 7.92 1xrfA1 ILE 360 HA -0.06 0.21 0.73 -0.75 4.18 4.30 1xrfA1 ILE 360 HB -0.07 0.02 0.10 -0.04 1.89 1.90 1xrfA1 ILE 360 HG12 -0.03 0.19 -0.03 -0.04 1.49 1.57 1xrfA1 ILE 360 HG13 -0.02 0.04 -0.15 -0.04 1.21 1.04 1xrfA1 ILE 360 HG23 -0.12 -0.04 -0.13 -0.04 0.93 0.61 1xrfA1 ILE 360 HD13 -0.03 -0.05 -0.15 -0.04 0.88 0.61 1xrfA1 GLY 361 H 0.01 0.20 -0.50 -0.55 8.43 7.60 1xrfA1 GLY 361 HA2 0.01 0.00 0.31 -0.51 4.01 3.82 1xrfA1 GLY 361 HA3 0.01 0.09 0.32 -0.51 4.01 3.92 1xrfA1 VAL 362 H -0.00 0.41 -0.01 -0.55 8.24 8.08 1xrfA1 VAL 362 HA -0.01 0.19 0.85 -0.75 4.13 4.42 1xrfA1 VAL 362 HB -0.00 -0.09 -0.00 -0.04 2.12 1.98 1xrfA1 VAL 362 HG13 -0.02 0.05 -0.14 -0.04 0.97 0.81 1xrfA1 VAL 362 HG23 0.00 -0.03 -0.07 -0.04 0.95 0.81 1xrfA1 ASP 363 H -0.00 0.15 0.08 -0.55 8.40 8.08 1xrfA1 ASP 363 HA 0.01 0.20 0.58 -0.75 4.63 4.66 1xrfA1 ASP 363 HB2 -0.00 0.03 0.11 -0.04 2.71 2.81 1xrfA1 ASP 363 HB3 -0.00 -0.03 0.22 -0.04 2.70 2.85 1xrfA1 LEU 364 H 0.01 0.39 -0.56 -0.55 8.37 7.66 1xrfA1 LEU 364 HA 0.02 0.15 0.75 -0.75 4.35 4.52 1xrfA1 LEU 364 HB2 0.03 0.06 -0.09 -0.04 1.64 1.59 1xrfA1 LEU 364 HB3 0.03 -0.06 0.09 -0.04 1.64 1.66 1xrfA1 LEU 364 HG 0.01 -0.11 -0.30 -0.04 1.64 1.20 1xrfA1 LEU 364 HD13 0.01 0.01 -0.09 -0.04 0.93 0.82 1xrfA1 LEU 364 HD23 0.01 0.03 -0.07 -0.04 0.89 0.82 1xrfA1 GLY 365 H 0.04 0.17 0.15 -0.55 8.43 8.24 1xrfA1 GLY 365 HA2 0.08 0.12 0.24 -0.51 4.01 3.93 1xrfA1 GLY 365 HA3 0.06 0.11 0.09 -0.51 4.01 3.76 1xrfA1 THR 366 H 0.02 0.17 -0.13 -0.55 8.28 7.79 1xrfA1 THR 366 HA 0.03 0.14 0.93 -0.75 4.39 4.74 1xrfA1 THR 366 HB 0.01 -0.11 0.09 -0.04 4.32 4.26 1xrfA1 THR 366 HG23 0.01 0.08 -0.27 -0.04 1.22 1.00 1xrfA1 LEU 367 H 0.00 0.11 0.06 -0.55 8.37 7.99 1xrfA1 LEU 367 HA -0.01 0.25 0.62 -0.75 4.35 4.45 1xrfA1 LEU 367 HB2 -0.02 -0.05 0.02 -0.04 1.64 1.55 1xrfA1 LEU 367 HB3 -0.03 -0.00 0.06 -0.04 1.64 1.63 1xrfA1 LEU 367 HG 0.01 -0.06 -0.25 -0.04 1.64 1.29 1xrfA1 LEU 367 HD13 -0.00 -0.01 -0.24 -0.04 0.93 0.63 1xrfA1 LEU 367 HD23 -0.01 0.06 -0.17 -0.04 0.89 0.73 1xrfA1 LYS 368 H -0.01 0.06 -0.22 -0.55 8.42 7.69 1xrfA1 LYS 368 HA -0.03 0.03 0.40 -0.75 4.32 3.97 1xrfA1 LYS 368 HB2 -0.01 0.03 -0.01 -0.04 1.87 1.84 1xrfA1 LYS 368 HB3 -0.02 0.11 0.00 -0.04 1.79 1.85 1xrfA1 LYS 368 HG2 -0.02 0.01 -0.03 -0.04 1.46 1.39 1xrfA1 LYS 368 HG3 -0.01 -0.16 -0.02 -0.04 1.46 1.23 1xrfA1 LYS 368 HD2 -0.01 0.05 -0.05 -0.04 1.69 1.65 1xrfA1 LYS 368 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.63 1xrfA1 LYS 368 HE2 -0.00 -0.01 -0.12 -0.04 2.99 2.81 1xrfA1 LYS 368 HE3 0.00 -0.03 -0.08 -0.04 2.99 2.85 1xrfA1 LEU 369 H -0.03 0.07 0.12 -0.55 8.37 7.98 1xrfA1 LEU 369 HA -0.03 0.07 0.27 -0.75 4.35 3.91 1xrfA1 LEU 369 HB2 -0.03 -0.04 0.10 -0.04 1.64 1.63 1xrfA1 LEU 369 HB3 -0.03 0.10 0.01 -0.04 1.64 1.68 1xrfA1 LEU 369 HG -0.05 -0.05 0.05 -0.04 1.64 1.56 1xrfA1 LEU 369 HD13 -0.04 0.02 0.02 -0.04 0.93 0.89 1xrfA1 LEU 369 HD23 -0.05 -0.00 -0.30 -0.04 0.89 0.49 1xrfA1 GLY 370 H -0.02 0.75 0.30 -0.55 8.43 8.92 1xrfA1 GLY 370 HA2 -0.02 -0.00 0.36 -0.51 4.01 3.84 1xrfA1 GLY 370 HA3 -0.01 0.06 0.58 -0.51 4.01 4.13 1xrfA1 SER 371 H -0.01 0.48 -0.34 -0.55 8.46 8.04 1xrfA1 SER 371 HA -0.01 0.10 0.50 -0.75 4.49 4.33 1xrfA1 SER 371 HB2 -0.01 -0.02 -0.09 -0.04 3.95 3.79 1xrfA1 SER 371 HB3 -0.00 0.07 0.03 -0.04 3.93 3.98 1xrfA1 PRO 372 HA -0.01 0.22 0.58 -0.51 4.44 4.72 1xrfA1 PRO 372 HB2 -0.00 -0.06 0.10 -0.04 2.28 2.27 1xrfA1 PRO 372 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 1xrfA1 PRO 372 HG2 -0.00 0.03 0.11 -0.04 2.03 2.12 1xrfA1 PRO 372 HG3 -0.01 0.08 0.12 -0.04 2.03 2.18 1xrfA1 PRO 372 HD2 -0.00 0.10 0.25 -0.04 3.68 3.99 1xrfA1 PRO 372 HD3 -0.01 0.17 0.28 -0.04 3.65 4.05 1xrfA1 ALA 373 H -0.01 0.64 0.21 -0.55 8.40 8.68 1xrfA1 ALA 373 HA -0.01 0.18 0.29 -0.75 4.34 4.04 1xrfA1 ALA 373 HB3 -0.02 -0.03 -0.23 -0.04 1.41 1.10 1xrfA1 ASP 374 H -0.01 0.60 0.17 -0.55 8.40 8.61 1xrfA1 ASP 374 HA -0.02 0.29 0.96 -0.75 4.63 5.11 1xrfA1 ASP 374 HB2 0.00 0.00 0.28 -0.04 2.71 2.95 1xrfA1 ASP 374 HB3 -0.01 -0.00 0.14 -0.04 2.70 2.80 1xrfA1 ILE 375 H -0.03 0.66 0.30 -0.55 8.25 8.62 1xrfA1 ILE 375 HA -0.04 0.26 0.93 -0.75 4.18 4.58 1xrfA1 ILE 375 HB -0.04 -0.07 -0.09 -0.04 1.89 1.65 1xrfA1 ILE 375 HG12 -0.02 0.10 -0.30 -0.04 1.49 1.23 1xrfA1 ILE 375 HG13 -0.02 -0.12 -0.80 -0.04 1.21 0.22 1xrfA1 ILE 375 HG23 -0.03 0.01 -0.24 -0.04 0.93 0.63 1xrfA1 ILE 375 HD13 -0.03 -0.02 -0.24 -0.04 0.88 0.55 1xrfA1 THR 376 H -0.10 0.69 0.08 -0.55 8.28 8.40 1xrfA1 THR 376 HA -0.13 0.23 1.15 -0.75 4.39 4.88 1xrfA1 THR 376 HB -0.52 0.07 0.03 -0.04 4.32 3.86 1xrfA1 THR 376 HG23 -0.71 -0.01 -0.07 -0.04 1.22 0.39 1xrfA1 ILE 377 H 0.01 0.66 0.34 -0.55 8.25 8.71 1xrfA1 ILE 377 HA 0.01 0.43 1.15 -0.75 4.18 5.01 1xrfA1 ILE 377 HB 0.21 -0.10 0.16 -0.04 1.89 2.12 1xrfA1 ILE 377 HG12 -0.01 0.03 -0.19 -0.04 1.49 1.28 1xrfA1 ILE 377 HG13 0.01 -0.04 -0.53 -0.04 1.21 0.61 1xrfA1 ILE 377 HG23 0.09 -0.01 -0.17 -0.04 0.93 0.80 1xrfA1 ILE 377 HD13 -0.08 -0.02 -0.17 -0.04 0.88 0.57 1xrfA1 PHE 378 H -0.15 0.66 0.39 -0.55 8.34 8.69 1xrfA1 PHE 378 HA -0.03 0.06 1.23 -0.75 4.62 5.13 1xrfA1 PHE 378 HB2 -0.00 0.05 -0.24 -0.04 3.15 2.92 1xrfA1 PHE 378 HB3 -0.06 0.00 -0.28 -0.04 3.06 2.69 1xrfA1 PHE 378 HD2 0.01 -0.01 -0.34 -0.04 7.28 6.89 1xrfA1 PHE 378 HE2 0.10 0.01 -0.11 -0.04 7.38 7.34 1xrfA1 PHE 378 HZ 0.05 -0.01 -0.08 -0.04 7.32 7.24 1xrfA1 ASP 379 H 0.16 0.75 0.33 -0.55 8.40 9.09 1xrfA1 ASP 379 HA 0.02 0.26 1.01 -0.75 4.63 5.16 1xrfA1 ASP 379 HB2 0.02 0.06 0.08 -0.04 2.71 2.84 1xrfA1 ASP 379 HB3 0.06 -0.00 0.28 -0.04 2.70 3.00 1xrfA1 PRO 380 HA 0.32 0.08 0.32 -0.51 4.44 4.65 1xrfA1 PRO 380 HB2 0.25 0.07 0.01 -0.04 2.28 2.56 1xrfA1 PRO 380 HB3 0.34 0.02 0.06 -0.04 2.02 2.41 1xrfA1 PRO 380 HG2 0.09 0.04 0.06 -0.04 2.03 2.18 1xrfA1 PRO 380 HG3 0.03 0.03 0.06 -0.04 2.03 2.11 1xrfA1 PRO 380 HD2 0.01 0.22 0.32 -0.04 3.68 4.18 1xrfA1 PRO 380 HD3 -0.14 0.18 0.17 -0.04 3.65 3.82 1xrfA1 ASN 381 H 0.10 0.07 -0.34 -0.55 8.53 7.82 1xrfA1 ASN 381 HA 0.11 0.29 0.88 -0.75 4.76 5.29 1xrfA1 ASN 381 HB2 0.06 0.00 0.01 -0.04 2.88 2.91 1xrfA1 ASN 381 HB3 0.06 0.01 0.11 -0.04 2.79 2.92 1xrfA1 ASN 381 HD21 0.06 0.01 -0.06 -0.04 7.03 7.01 1xrfA1 ASN 381 HD22 0.05 0.02 -0.01 -0.04 7.74 7.75 1xrfA1 LYS 382 H 0.13 0.28 -0.14 -0.55 8.42 8.13 1xrfA1 LYS 382 HA 0.09 0.07 0.46 -0.75 4.32 4.18 1xrfA1 LYS 382 HB2 0.05 -0.04 0.07 -0.04 1.87 1.91 1xrfA1 LYS 382 HB3 0.09 -0.00 0.13 -0.04 1.79 1.97 1xrfA1 LYS 382 HG2 -0.01 -0.01 -0.15 -0.04 1.46 1.26 1xrfA1 LYS 382 HG3 0.10 0.22 -0.19 -0.04 1.46 1.55 1xrfA1 LYS 382 HD2 0.02 -0.04 0.01 -0.04 1.69 1.63 1xrfA1 LYS 382 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 1xrfA1 LYS 382 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1xrfA1 LYS 382 HE3 0.02 0.09 -0.02 -0.04 2.99 3.04 1xrfA1 GLU 383 H 0.11 0.11 0.25 -0.55 8.60 8.51 1xrfA1 GLU 383 HA 0.15 0.42 0.87 -0.75 4.29 4.98 1xrfA1 GLU 383 HB2 0.06 -0.08 0.18 -0.04 2.09 2.22 1xrfA1 GLU 383 HB3 0.04 -0.01 0.11 -0.04 1.99 2.08 1xrfA1 GLU 383 HG2 0.04 0.10 -0.02 -0.04 2.34 2.42 1xrfA1 GLU 383 HG3 0.05 0.05 0.04 -0.04 2.34 2.44 1xrfA1 TRP 384 H -0.01 0.62 0.36 -0.55 7.97 8.39 1xrfA1 TRP 384 HA -0.03 0.06 0.32 -0.75 4.62 4.22 1xrfA1 TRP 384 HB2 -0.02 -0.06 0.09 -0.04 3.23 3.19 1xrfA1 TRP 384 HB3 -0.01 0.14 -0.11 -0.04 3.23 3.20 1xrfA1 TRP 384 HD1 0.00 0.15 -0.38 -0.04 7.22 6.96 1xrfA1 TRP 384 HE1 -0.00 0.52 -0.04 -0.04 10.20 10.64 1xrfA1 TRP 384 HE3 -0.04 0.07 -0.28 -0.04 7.59 7.29 1xrfA1 TRP 384 HZ2 -0.01 0.13 0.07 -0.04 7.44 7.59 1xrfA1 TRP 384 HZ3 -0.03 -0.09 -0.17 -0.04 7.13 6.79 1xrfA1 TRP 384 HH2 -0.00 -0.04 -0.12 -0.04 7.19 6.99 1xrfA1 ILE 385 H 0.22 0.23 0.11 -0.55 8.25 8.26 1xrfA1 ILE 385 HA -0.45 0.37 0.99 -0.75 4.18 4.35 1xrfA1 ILE 385 HB -0.09 -0.08 -0.03 -0.04 1.89 1.66 1xrfA1 ILE 385 HG12 -0.16 0.12 -0.46 -0.04 1.49 0.94 1xrfA1 ILE 385 HG13 -0.07 -0.12 -0.48 -0.04 1.21 0.50 1xrfA1 ILE 385 HG23 -0.29 0.04 -0.41 -0.04 0.93 0.23 1xrfA1 ILE 385 HD13 -0.08 0.01 -0.13 -0.04 0.88 0.64 1xrfA1 LEU 386 H -0.54 0.32 0.12 -0.55 8.37 7.72 1xrfA1 LEU 386 HA 0.01 0.09 0.67 -0.75 4.35 4.36 1xrfA1 LEU 386 HB2 -0.27 0.07 0.00 -0.04 1.64 1.40 1xrfA1 LEU 386 HB3 -0.24 0.01 0.08 -0.04 1.64 1.45 1xrfA1 LEU 386 HG -0.08 0.03 -0.20 -0.04 1.64 1.35 1xrfA1 LEU 386 HD13 0.27 -0.01 -0.11 -0.04 0.93 1.04 1xrfA1 LEU 386 HD23 0.23 -0.02 -0.17 -0.04 0.89 0.90 1xrfA1 ASN 387 H -0.22 0.20 0.23 -0.55 8.53 8.20 1xrfA1 ASN 387 HA -1.94 0.16 0.46 -0.75 4.76 2.69 1xrfA1 ASN 387 HB2 -0.38 -0.06 0.21 -0.04 2.88 2.61 1xrfA1 ASN 387 HB3 -0.56 0.16 -0.15 -0.04 2.79 2.19 1xrfA1 ASN 387 HD21 -0.07 0.05 -0.05 -0.04 7.03 6.92 1xrfA1 ASN 387 HD22 -0.16 0.06 -0.08 -0.04 7.74 7.53 1xrfA1 GLU 388 H -0.02 0.20 0.16 -0.55 8.60 8.39 1xrfA1 GLU 388 HA 0.27 0.14 0.47 -0.75 4.29 4.42 1xrfA1 GLU 388 HB2 0.15 0.07 0.11 -0.04 2.09 2.39 1xrfA1 GLU 388 HB3 0.27 0.01 0.14 -0.04 1.99 2.37 1xrfA1 GLU 388 HG2 0.06 0.06 -0.11 -0.04 2.34 2.31 1xrfA1 GLU 388 HG3 0.09 0.04 0.01 -0.04 2.34 2.43 1xrfA1 GLU 389 H -0.01 -0.01 -0.28 -0.55 8.60 7.76 1xrfA1 GLU 389 HA 0.05 0.17 0.51 -0.75 4.29 4.26 1xrfA1 GLU 389 HB2 0.02 0.00 -0.02 -0.04 2.09 2.06 1xrfA1 GLU 389 HB3 0.03 0.06 0.07 -0.04 1.99 2.12 1xrfA1 GLU 389 HG2 0.01 -0.12 0.01 -0.04 2.34 2.20 1xrfA1 GLU 389 HG3 0.01 0.03 0.00 -0.04 2.34 2.34 1xrfA1 THR 390 H 0.05 0.11 -0.20 -0.55 8.28 7.68 1xrfA1 THR 390 HA 0.08 0.29 0.95 -0.75 4.39 4.96 1xrfA1 THR 390 HB 0.21 0.02 0.06 -0.04 4.32 4.57 1xrfA1 THR 390 HG23 0.16 -0.01 -0.13 -0.04 1.22 1.20 1xrfA1 ASN 391 H 0.13 0.36 0.12 -0.55 8.53 8.59 1xrfA1 ASN 391 HA 0.20 -0.09 0.42 -0.75 4.76 4.55 1xrfA1 ASN 391 HB2 0.39 -0.07 0.05 -0.04 2.88 3.21 1xrfA1 ASN 391 HB3 0.34 0.07 0.10 -0.04 2.79 3.26 1xrfA1 ASN 391 HD21 0.15 0.34 -0.08 -0.04 7.03 7.40 1xrfA1 ASN 391 HD22 0.30 -0.04 -0.12 -0.04 7.74 7.84 1xrfA1 LEU 392 H 0.13 0.01 0.20 -0.55 8.37 8.17 1xrfA1 LEU 392 HA 0.09 0.26 0.83 -0.75 4.35 4.77 1xrfA1 LEU 392 HB2 0.05 -0.09 -0.01 -0.04 1.64 1.56 1xrfA1 LEU 392 HB3 0.05 -0.05 -0.01 -0.04 1.64 1.58 1xrfA1 LEU 392 HG 0.08 0.16 -0.33 -0.04 1.64 1.51 1xrfA1 LEU 392 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.81 1xrfA1 LEU 392 HD23 0.07 0.01 -0.04 -0.04 0.89 0.88 1xrfA1 SER 393 H 0.15 -0.03 0.02 -0.55 8.46 8.05 1xrfA1 SER 393 HA 0.09 0.04 0.51 -0.75 4.49 4.37 1xrfA1 SER 393 HB2 0.20 -0.10 0.07 -0.04 3.95 4.08 1xrfA1 SER 393 HB3 0.14 0.16 0.08 -0.04 3.93 4.27 1xrfA1 LYS 394 H 0.05 0.05 0.11 -0.55 8.42 8.08 1xrfA1 LYS 394 HA 0.04 0.18 0.67 -0.75 4.32 4.46 1xrfA1 LYS 394 HB2 0.01 0.10 -0.47 -0.04 1.87 1.47 1xrfA1 LYS 394 HB3 0.03 0.12 -0.05 -0.04 1.79 1.86 1xrfA1 LYS 394 HG2 0.04 0.06 -0.07 -0.04 1.46 1.45 1xrfA1 LYS 394 HG3 0.04 -0.14 -0.05 -0.04 1.46 1.27 1xrfA1 LYS 394 HD2 0.02 -0.20 -0.26 -0.04 1.69 1.20 1xrfA1 LYS 394 HD3 0.04 0.14 -0.23 -0.04 1.68 1.59 1xrfA1 LYS 394 HE2 0.04 0.03 -0.06 -0.04 2.99 2.97 1xrfA1 LYS 394 HE3 0.03 -0.19 -0.05 -0.04 2.99 2.74 1xrfA1 SER 395 H 0.02 -0.08 -0.11 -0.55 8.46 7.73 1xrfA1 SER 395 HA -0.05 0.23 0.78 -0.75 4.49 4.69 1xrfA1 SER 395 HB2 -0.06 -0.11 0.09 -0.04 3.95 3.83 1xrfA1 SER 395 HB3 -0.07 -0.01 0.21 -0.04 3.93 4.03 1xrfA1 ARG 396 H -0.15 0.24 0.15 -0.55 8.46 8.15 1xrfA1 ARG 396 HA -0.14 0.15 0.71 -0.75 4.34 4.30 1xrfA1 ARG 396 HB2 -0.61 0.04 0.03 -0.04 1.90 1.31 1xrfA1 ARG 396 HB3 -1.55 -0.02 0.15 -0.04 1.80 0.34 1xrfA1 ARG 396 HG2 -0.51 0.05 -0.17 -0.04 1.67 1.00 1xrfA1 ARG 396 HG3 -0.28 -0.01 -0.49 -0.04 1.67 0.85 1xrfA1 ARG 396 HD2 -0.38 0.02 -0.07 -0.04 3.22 2.75 1xrfA1 ARG 396 HD3 -1.14 -0.04 -0.04 -0.04 3.22 1.97 1xrfA1 ASN 397 H -0.08 0.07 0.06 -0.55 8.53 8.02 1xrfA1 ASN 397 HA -0.08 0.14 0.40 -0.75 4.76 4.47 1xrfA1 ASN 397 HB2 0.00 0.12 0.13 -0.04 2.88 3.09 1xrfA1 ASN 397 HB3 -0.03 0.11 0.14 -0.04 2.79 2.98 1xrfA1 ASN 397 HD21 -0.01 0.46 0.05 -0.04 7.03 7.49 1xrfA1 ASN 397 HD22 0.10 0.38 0.18 -0.04 7.74 8.36 1xrfA1 THR 398 H 0.02 0.53 0.38 -0.55 8.28 8.67 1xrfA1 THR 398 HA 0.06 0.22 0.61 -0.75 4.39 4.52 1xrfA1 THR 398 HB 0.07 0.17 -0.00 -0.04 4.32 4.52 1xrfA1 THR 398 HG23 0.22 -0.04 -0.19 -0.04 1.22 1.17 1xrfA1 PRO 399 HA 0.06 0.12 0.61 -0.51 4.44 4.72 1xrfA1 PRO 399 HB2 0.02 0.05 0.04 -0.04 2.28 2.34 1xrfA1 PRO 399 HB3 0.02 0.03 0.12 -0.04 2.02 2.15 1xrfA1 PRO 399 HG2 0.04 0.05 0.02 -0.04 2.03 2.09 1xrfA1 PRO 399 HG3 0.02 0.10 0.05 -0.04 2.03 2.16 1xrfA1 PRO 399 HD2 0.07 0.11 0.23 -0.04 3.68 4.04 1xrfA1 PRO 399 HD3 0.05 0.19 0.11 -0.04 3.65 3.95 1xrfA1 LEU 400 H 0.07 0.04 -0.30 -0.55 8.37 7.63 1xrfA1 LEU 400 HA -0.01 0.20 0.72 -0.75 4.35 4.51 1xrfA1 LEU 400 HB2 0.02 -0.05 -0.03 -0.04 1.64 1.54 1xrfA1 LEU 400 HB3 -0.09 0.00 0.05 -0.04 1.64 1.56 1xrfA1 LEU 400 HG 0.02 -0.02 -0.04 -0.04 1.64 1.55 1xrfA1 LEU 400 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.87 1xrfA1 LEU 400 HD23 -0.04 0.03 -0.05 -0.04 0.89 0.79 1xrfA1 TRP 401 H 0.25 0.36 -0.36 -0.55 7.97 7.67 1xrfA1 TRP 401 HA -0.04 -0.01 0.43 -0.75 4.62 4.25 1xrfA1 TRP 401 HB2 -0.01 0.07 0.21 -0.04 3.23 3.46 1xrfA1 TRP 401 HB3 -0.01 0.01 0.16 -0.04 3.23 3.35 1xrfA1 TRP 401 HD1 -0.01 -0.00 -0.12 -0.04 7.22 7.05 1xrfA1 TRP 401 HE1 0.01 -0.04 -0.01 -0.04 10.20 10.11 1xrfA1 TRP 401 HE3 0.01 -0.03 -0.06 -0.04 7.59 7.47 1xrfA1 TRP 401 HZ2 0.02 -0.05 -0.04 -0.04 7.44 7.33 1xrfA1 TRP 401 HZ3 0.05 -0.02 -0.11 -0.04 7.13 7.00 1xrfA1 TRP 401 HH2 0.04 0.07 -0.27 -0.04 7.19 6.99 1xrfA1 GLY 402 H -0.64 0.60 0.41 -0.55 8.43 8.25 1xrfA1 GLY 402 HA2 -0.41 -0.08 0.35 -0.51 4.01 3.36 1xrfA1 GLY 402 HA3 -0.20 0.05 0.41 -0.51 4.01 3.76 1xrfA1 LYS 403 H -0.18 0.54 -0.15 -0.55 8.42 8.07 1xrfA1 LYS 403 HA -0.10 0.08 0.65 -0.75 4.32 4.20 1xrfA1 LYS 403 HB2 -0.14 0.00 -0.06 -0.04 1.87 1.64 1xrfA1 LYS 403 HB3 -0.09 -0.02 0.01 -0.04 1.79 1.64 1xrfA1 LYS 403 HG2 -0.04 0.10 -0.29 -0.04 1.46 1.19 1xrfA1 LYS 403 HG3 -0.04 -0.02 0.01 -0.04 1.46 1.37 1xrfA1 LYS 403 HD2 -0.04 -0.06 -0.00 -0.04 1.69 1.54 1xrfA1 LYS 403 HD3 -0.04 0.00 -0.21 -0.04 1.68 1.40 1xrfA1 LYS 403 HE2 0.02 0.12 -0.02 -0.04 2.99 3.07 1xrfA1 LYS 403 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 1xrfA1 VAL 404 H -0.11 0.09 0.15 -0.55 8.24 7.82 1xrfA1 VAL 404 HA -0.20 0.14 0.60 -0.75 4.13 3.92 1xrfA1 VAL 404 HB -0.07 -0.03 0.14 -0.04 2.12 2.11 1xrfA1 VAL 404 HG13 -0.06 -0.00 -0.13 -0.04 0.97 0.73 1xrfA1 VAL 404 HG23 -0.07 -0.01 0.01 -0.04 0.95 0.84 1xrfA1 LEU 405 H -0.41 0.73 0.50 -0.55 8.37 8.64 1xrfA1 LEU 405 HA -0.20 0.11 0.76 -0.75 4.35 4.27 1xrfA1 LEU 405 HB2 -1.31 -0.00 0.03 -0.04 1.64 0.32 1xrfA1 LEU 405 HB3 -0.39 0.00 0.04 -0.04 1.64 1.25 1xrfA1 LEU 405 HG -0.68 0.17 0.07 -0.04 1.64 1.16 1xrfA1 LEU 405 HD13 -1.18 -0.03 -0.06 -0.04 0.93 -0.38 1xrfA1 LEU 405 HD23 -0.24 0.02 -0.18 -0.04 0.89 0.45 1xrfA1 LYS 406 H -0.02 0.24 0.12 -0.55 8.42 8.20 1xrfA1 LYS 406 HA 0.14 0.20 0.66 -0.75 4.32 4.57 1xrfA1 LYS 406 HB2 0.03 -0.03 -0.18 -0.04 1.87 1.65 1xrfA1 LYS 406 HB3 0.05 -0.01 0.06 -0.04 1.79 1.85 1xrfA1 LYS 406 HG2 0.10 0.17 -0.21 -0.04 1.46 1.49 1xrfA1 LYS 406 HG3 0.09 0.01 -0.37 -0.04 1.46 1.15 1xrfA1 LYS 406 HD2 0.04 -0.04 -0.06 -0.04 1.69 1.59 1xrfA1 LYS 406 HD3 0.04 -0.02 -0.05 -0.04 1.68 1.61 1xrfA1 LYS 406 HE2 0.06 0.01 -0.04 -0.04 2.99 2.99 1xrfA1 LYS 406 HE3 0.06 0.03 0.03 -0.04 2.99 3.07 1xrfA1 GLY 407 H 0.26 0.64 -0.10 -0.55 8.43 8.69 1xrfA1 GLY 407 HA2 0.21 0.03 0.34 -0.51 4.01 4.09 1xrfA1 GLY 407 HA3 0.18 0.11 0.73 -0.51 4.01 4.52 1xrfA1 LYS 408 H 0.16 0.40 0.14 -0.55 8.42 8.57 1xrfA1 LYS 408 HA -0.09 0.14 0.78 -0.75 4.32 4.39 1xrfA1 LYS 408 HB2 -0.17 0.08 -0.36 -0.04 1.87 1.38 1xrfA1 LYS 408 HB3 -0.13 -0.10 -0.05 -0.04 1.79 1.47 1xrfA1 LYS 408 HG2 -0.45 0.25 -0.09 -0.04 1.46 1.13 1xrfA1 LYS 408 HG3 -1.39 0.01 0.03 -0.04 1.46 0.07 1xrfA1 LYS 408 HD2 -0.73 -0.03 -0.16 -0.04 1.69 0.73 1xrfA1 LYS 408 HD3 -0.34 -0.04 -0.09 -0.04 1.68 1.17 1xrfA1 LYS 408 HE2 -0.49 0.09 -0.00 -0.04 2.99 2.54 1xrfA1 LYS 408 HE3 -1.52 -0.03 -0.04 -0.04 2.99 1.36 1xrfA1 VAL 409 H -0.16 0.25 0.11 -0.55 8.24 7.89 1xrfA1 VAL 409 HA 0.06 -0.01 0.69 -0.75 4.13 4.11 1xrfA1 VAL 409 HB -0.15 0.22 0.07 -0.04 2.12 2.21 1xrfA1 VAL 409 HG13 -0.02 -0.01 -0.28 -0.04 0.97 0.62 1xrfA1 VAL 409 HG23 -0.16 -0.04 -0.31 -0.04 0.95 0.40 1xrfA1 ILE 410 H 0.02 0.61 0.53 -0.55 8.25 8.87 1xrfA1 ILE 410 HA -0.20 0.13 0.99 -0.75 4.18 4.35 1xrfA1 ILE 410 HB -0.06 0.03 0.03 -0.04 1.89 1.86 1xrfA1 ILE 410 HG12 -0.01 -0.03 0.03 -0.04 1.49 1.44 1xrfA1 ILE 410 HG13 -0.04 -0.00 -0.07 -0.04 1.21 1.05 1xrfA1 ILE 410 HG23 -0.57 -0.01 -0.05 -0.04 0.93 0.25 1xrfA1 ILE 410 HD13 -0.10 0.02 -0.15 -0.04 0.88 0.61 1xrfA1 TYR 411 H 0.08 0.43 0.34 -0.55 8.29 8.59 1xrfA1 TYR 411 HA -0.03 0.37 0.90 -0.75 4.56 5.04 1xrfA1 TYR 411 HB2 -0.03 -0.09 0.02 -0.04 3.06 2.92 1xrfA1 TYR 411 HB3 -0.04 0.05 -0.03 -0.04 2.98 2.93 1xrfA1 TYR 411 HD2 -0.06 0.02 -0.03 -0.04 7.15 7.05 1xrfA1 TYR 411 HE2 -0.05 0.03 -0.07 -0.04 6.85 6.72 1xrfA1 THR 412 H 0.17 0.56 0.28 -0.55 8.28 8.74 1xrfA1 THR 412 HA -0.00 0.24 0.95 -0.75 4.39 4.82 1xrfA1 THR 412 HB 0.09 -0.10 0.07 -0.04 4.32 4.34 1xrfA1 THR 412 HG23 -0.05 0.02 -0.20 -0.04 1.22 0.95 1xrfA1 ILE 413 H -0.02 0.71 0.32 -0.55 8.25 8.71 1xrfA1 ILE 413 HA 0.01 0.25 0.84 -0.75 4.18 4.53 1xrfA1 ILE 413 HB -0.03 -0.05 0.04 -0.04 1.89 1.81 1xrfA1 ILE 413 HG12 -0.04 0.01 -0.32 -0.04 1.49 1.11 1xrfA1 ILE 413 HG13 0.00 -0.09 -0.56 -0.04 1.21 0.53 1xrfA1 ILE 413 HG23 -0.02 0.03 -0.43 -0.04 0.93 0.46 1xrfA1 ILE 413 HD13 -0.09 -0.01 -0.23 -0.04 0.88 0.52 1xrfA1 LYS 414 H 0.00 0.76 0.28 -0.55 8.42 8.90 1xrfA1 LYS 414 HA -0.01 0.05 0.99 -0.75 4.32 4.60 1xrfA1 LYS 414 HB2 0.00 0.03 -0.03 -0.04 1.87 1.83 1xrfA1 LYS 414 HB3 0.00 0.07 0.06 -0.04 1.79 1.88 1xrfA1 LYS 414 HG2 -0.00 -0.09 -0.06 -0.04 1.46 1.27 1xrfA1 LYS 414 HG3 0.00 -0.01 0.08 -0.04 1.46 1.49 1xrfA1 LYS 414 HD2 0.00 0.23 -0.20 -0.04 1.69 1.69 1xrfA1 LYS 414 HD3 0.00 -0.00 -0.21 -0.04 1.68 1.43 1xrfA1 LYS 414 HE2 0.00 0.04 -0.00 -0.04 2.99 2.99 1xrfA1 LYS 414 HE3 -0.00 -0.05 -0.32 -0.04 2.99 2.57 1xrfA1 ASP 415 H -0.01 0.13 -0.15 -0.55 8.40 7.82 1xrfA1 ASP 415 HA -0.01 0.01 0.33 -0.75 4.63 4.21 1xrfA1 ASP 415 HB2 -0.00 0.17 -0.10 -0.04 2.71 2.73 1xrfA1 ASP 415 HB3 -0.00 0.01 0.24 -0.04 2.70 2.91 1xrfA1 GLY 416 H -0.01 0.47 -0.34 -0.55 8.43 8.00 1xrfA1 GLY 416 HA2 -0.02 -0.03 0.12 -0.51 4.01 3.58 1xrfA1 GLY 416 HA3 -0.01 -0.03 0.22 -0.51 4.01 3.69 1xrfA1 LYS 417 H -0.00 0.56 -0.49 -0.55 8.42 7.94 1xrfA1 LYS 417 HA -0.00 0.09 0.82 -0.75 4.32 4.47 1xrfA1 LYS 417 HB2 0.01 0.01 -0.04 -0.04 1.87 1.81 1xrfA1 LYS 417 HB3 0.01 0.11 0.04 -0.04 1.79 1.91 1xrfA1 LYS 417 HG2 0.01 0.16 -0.28 -0.04 1.46 1.30 1xrfA1 LYS 417 HG3 0.01 -0.08 0.01 -0.04 1.46 1.36 1xrfA1 LYS 417 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 1xrfA1 LYS 417 HD3 0.01 0.06 -0.08 -0.04 1.68 1.63 1xrfA1 LYS 417 HE2 0.01 0.09 0.01 -0.04 2.99 3.06 1xrfA1 LYS 417 HE3 0.01 -0.07 0.00 -0.04 2.99 2.89 1xrfA1 MET 418 H -0.00 0.12 0.10 -0.55 8.47 8.14 1xrfA1 MET 418 HA 0.02 0.13 0.64 -0.75 4.52 4.56 1xrfA1 MET 418 HB2 -0.01 -0.05 0.10 -0.04 2.15 2.16 1xrfA1 MET 418 HB3 0.01 0.00 0.16 -0.04 2.03 2.16 1xrfA1 MET 418 HG2 0.06 0.01 -0.20 -0.04 2.63 2.45 1xrfA1 MET 418 HG3 0.12 0.01 0.02 -0.04 2.56 2.67 1xrfA1 MET 418 HE3 -0.04 -0.01 -0.03 -0.04 2.10 1.98 1xrfA1 VAL 419 H 0.04 0.50 0.48 -0.55 8.24 8.72 1xrfA1 VAL 419 HA 0.03 0.20 0.97 -0.75 4.13 4.58 1xrfA1 VAL 419 HB 0.04 -0.04 0.14 -0.04 2.12 2.22 1xrfA1 VAL 419 HG13 0.02 0.07 0.02 -0.04 0.97 1.03 1xrfA1 VAL 419 HG23 0.04 0.01 -0.14 -0.04 0.95 0.82 1xrfA1 TYR 420 H 0.11 0.34 0.27 -0.55 8.29 8.46 1xrfA1 TYR 420 HA -0.02 0.13 0.41 -0.75 4.56 4.33 1xrfA1 TYR 420 HB2 -0.03 0.06 -0.19 -0.04 3.06 2.85 1xrfA1 TYR 420 HB3 -0.04 -0.07 -0.08 -0.04 2.98 2.74 1xrfA1 TYR 420 HD2 -0.08 -0.05 -0.26 -0.04 7.15 6.72 1xrfA1 TYR 420 HE2 -0.15 0.10 -0.16 -0.04 6.85 6.61 1xrfA1 LYS 421 H -0.70 0.31 0.08 -0.55 8.42 7.56 1xrfA1 LYS 421 HA -0.49 0.35 0.85 -0.75 4.32 4.27 1xrfA1 LYS 421 HB2 -0.07 0.01 -0.12 -0.04 1.87 1.65 1xrfA1 LYS 421 HB3 -0.21 -0.00 0.04 -0.04 1.79 1.58 1xrfA1 LYS 421 HG2 -0.29 -0.05 -0.14 -0.04 1.46 0.94 1xrfA1 LYS 421 HG3 -0.15 0.01 0.04 -0.04 1.46 1.32 1xrfA1 LYS 421 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.64 1xrfA1 LYS 421 HD3 -0.09 0.01 -0.04 -0.04 1.68 1.52 1xrfA1 LYS 421 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1xrfA1 LYS 421 HE3 -0.08 -0.00 -0.04 -0.04 2.99 2.82 1xrfA1 ASP 422 H -0.55 0.62 0.22 -0.55 8.40 8.14 1xrfA1 ASP 422 HA -0.36 0.10 0.18 -0.75 4.63 3.80 1xrfA1 ASP 422 HB2 -0.20 0.25 0.21 -0.04 2.71 2.93 1xrfA1 ASP 422 HB3 -0.31 -0.04 0.20 -0.04 2.70 2.51