============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TYR 3 0.840 -23.850 -36.719 -4.934 -99.200 -91.000 TYR 11 0.840 -21.601 -41.083 -15.319 -99.200 -91.000 PHE 15 1.000 -23.818 -30.346 -15.579 -99.200 -91.000 HIS 32 0.900 -13.483 -48.837 -27.370 -99.200 -91.000 PHE 37 1.000 -6.309 -57.257 -23.624 -99.200 -91.000 HIS 42 0.900 5.477 -48.009 -23.624 -99.200 -91.000 HIS 50 0.900 -0.734 -36.354 -32.427 -99.200 -91.000 PHE 63 1.000 -16.408 -43.161 -17.130 -99.200 -91.000 TYR 71 0.840 -5.250 -45.807 -6.230 -99.200 -91.000 PHE 80 1.000 12.872 -38.211 -1.758 -99.200 -91.000 HIS 84 0.900 10.794 -31.462 -1.097 -99.200 -91.000 PHE 85 1.000 7.948 -39.474 -1.720 -99.200 -91.000 HIS 87 0.900 3.741 -34.957 -10.790 -99.200 -91.000 TYR 96 0.840 -10.240 -36.344 -21.810 -99.200 -91.000 PHE 106 1.000 -12.427 -36.858 -32.352 -99.200 -91.000 TRP 118 1.040 -13.307 -54.852 -16.573 -99.200 -91.000 TRP6 118 1.020 -12.332 -56.501 -17.948 -99.200 -91.000 PHE 121 1.000 -15.292 -48.208 -18.001 -99.200 -91.000 HIS 149 0.900 13.020 -51.748 -36.889 -99.200 -91.000 HIS 158 0.900 -11.499 -55.990 -33.110 -99.200 -91.000 PHE 168 1.000 -8.278 -53.382 -42.050 -99.200 -91.000 TYR 187 0.840 -20.321 -60.226 -27.000 -99.200 -91.000 HIS 192 0.900 -27.368 -53.558 -24.750 -99.200 -91.000 HIS 194 0.900 -25.523 -48.355 -29.242 -99.200 -91.000 PHE 199 1.000 -9.919 -49.906 -37.430 -99.200 -91.000 HIS 202 0.900 -1.122 -57.666 -36.498 -99.200 -91.000 HIS 205 0.900 9.293 -60.864 -31.257 -99.200 -91.000 TYR 206 0.840 12.436 -55.958 -32.938 -99.200 -91.000 TYR 212 0.840 7.520 -48.813 -34.092 -99.200 -91.000 TYR 268 0.840 5.812 -57.265 -43.657 -99.200 -91.000 PHE 271 1.000 0.370 -63.547 -43.502 -99.200 -91.000 PHE 278 1.000 -5.096 -61.183 -32.143 -99.200 -91.000 PHE 281 1.000 3.843 -62.957 -29.809 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wamB1 ARG 11 HA 0.01 -0.09 0.21 -0.75 4.34 3.71 2wamB1 GLU 12 H 0.01 0.09 0.08 -0.55 8.60 8.23 2wamB1 GLU 12 HA 0.03 0.12 0.62 -0.75 4.29 4.31 2wamB1 GLU 12 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.13 2wamB1 GLU 12 HB3 -0.00 0.03 -0.06 -0.04 1.99 1.91 2wamB1 GLU 12 HG2 -0.00 0.03 -0.03 -0.04 2.34 2.30 2wamB1 GLU 12 HG3 0.00 -0.00 -0.04 -0.04 2.34 2.26 2wamB1 TYR 13 H 0.13 0.19 0.15 -0.55 8.29 8.21 2wamB1 TYR 13 HA -0.01 0.11 0.81 -0.75 4.56 4.72 2wamB1 TYR 13 HB2 -0.01 0.04 0.01 -0.04 3.06 3.06 2wamB1 TYR 13 HB3 -0.02 -0.01 0.13 -0.04 2.98 3.04 2wamB1 TYR 13 HD2 -0.02 -0.01 -0.27 -0.04 7.15 6.81 2wamB1 TYR 13 HE2 -0.03 -0.02 -0.11 -0.04 6.85 6.65 2wamB1 GLU 14 H -0.29 0.15 0.11 -0.55 8.60 8.02 2wamB1 GLU 14 HA -0.01 0.12 0.47 -0.75 4.29 4.12 2wamB1 GLU 14 HB2 -0.10 -0.01 0.11 -0.04 2.09 2.05 2wamB1 GLU 14 HB3 -0.13 -0.05 0.14 -0.04 1.99 1.91 2wamB1 GLU 14 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.24 2wamB1 GLU 14 HG3 0.04 0.15 -0.03 -0.04 2.34 2.46 2wamB1 PRO 15 HA 0.19 0.02 0.15 -0.51 4.44 4.28 2wamB1 PRO 15 HB2 0.19 0.02 0.02 -0.04 2.28 2.46 2wamB1 PRO 15 HB3 0.12 0.03 0.14 -0.04 2.02 2.27 2wamB1 PRO 15 HG2 0.45 0.03 0.10 -0.04 2.03 2.57 2wamB1 PRO 15 HG3 0.07 0.03 0.09 -0.04 2.03 2.18 2wamB1 PRO 15 HD2 0.06 0.05 0.23 -0.04 3.68 3.99 2wamB1 PRO 15 HD3 0.05 0.26 0.32 -0.04 3.65 4.24 2wamB1 GLY 16 H 0.05 0.26 0.21 -0.55 8.43 8.40 2wamB1 GLY 16 HA2 -0.09 0.01 0.31 -0.51 4.01 3.73 2wamB1 GLY 16 HA3 -0.24 0.21 0.69 -0.51 4.01 4.17 2wamB1 GLN 17 H -1.03 0.39 0.22 -0.55 8.47 7.51 2wamB1 GLN 17 HA -0.17 0.25 0.91 -0.75 4.36 4.59 2wamB1 GLN 17 HB2 -0.31 0.04 0.02 -0.04 2.15 1.87 2wamB1 GLN 17 HB3 -0.55 -0.16 0.17 -0.04 2.02 1.44 2wamB1 GLN 17 HG2 -0.05 0.11 -0.31 -0.04 2.40 2.11 2wamB1 GLN 17 HG3 -0.05 0.04 0.02 -0.04 2.39 2.36 2wamB1 GLN 17 HE21 0.16 0.01 -0.05 -0.04 6.97 7.05 2wamB1 GLN 17 HE22 0.16 0.01 -0.03 -0.04 7.69 7.78 2wamB1 PRO 18 HA 0.03 -0.00 0.28 -0.51 4.44 4.24 2wamB1 PRO 18 HB2 0.06 0.04 -0.02 -0.04 2.28 2.31 2wamB1 PRO 18 HB3 0.18 0.05 0.06 -0.04 2.02 2.27 2wamB1 PRO 18 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 2wamB1 PRO 18 HG3 0.00 0.06 0.06 -0.04 2.03 2.11 2wamB1 PRO 18 HD2 -0.05 0.11 0.21 -0.04 3.68 3.92 2wamB1 PRO 18 HD3 0.03 0.18 0.07 -0.04 3.65 3.88 2wamB1 GLY 19 H 0.01 0.11 0.13 -0.55 8.43 8.14 2wamB1 GLY 19 HA2 0.03 -0.02 0.33 -0.51 4.01 3.85 2wamB1 GLY 19 HA3 0.04 0.10 0.50 -0.51 4.01 4.13 2wamB1 MET 20 H -0.02 0.32 -0.11 -0.55 8.47 8.12 2wamB1 MET 20 HA 0.19 0.11 0.83 -0.75 4.52 4.89 2wamB1 MET 20 HB2 0.11 0.06 -0.28 -0.04 2.15 2.00 2wamB1 MET 20 HB3 0.04 0.02 0.06 -0.04 2.03 2.10 2wamB1 MET 20 HG2 0.30 0.03 -0.11 -0.04 2.63 2.80 2wamB1 MET 20 HG3 0.51 -0.04 -0.19 -0.04 2.56 2.80 2wamB1 MET 20 HE3 0.66 -0.03 -0.01 -0.04 2.10 2.68 2wamB1 TYR 21 H -0.30 0.46 0.29 -0.55 8.29 8.19 2wamB1 TYR 21 HA -0.17 0.17 0.70 -0.75 4.56 4.50 2wamB1 TYR 21 HB2 -0.65 0.07 -0.15 -0.04 3.06 2.30 2wamB1 TYR 21 HB3 -0.97 0.01 -0.22 -0.04 2.98 1.75 2wamB1 TYR 21 HD2 -0.16 0.02 -0.34 -0.04 7.15 6.63 2wamB1 TYR 21 HE2 -0.06 0.04 -0.08 -0.04 6.85 6.70 2wamB1 GLU 22 H -0.03 0.62 0.27 -0.55 8.60 8.92 2wamB1 GLU 22 HA -0.06 0.23 0.88 -0.75 4.29 4.59 2wamB1 GLU 22 HB2 -0.02 -0.06 0.13 -0.04 2.09 2.09 2wamB1 GLU 22 HB3 -0.01 0.14 -0.06 -0.04 1.99 2.03 2wamB1 GLU 22 HG2 -0.10 0.20 -0.03 -0.04 2.34 2.37 2wamB1 GLU 22 HG3 -0.07 -0.14 -0.15 -0.04 2.34 1.95 2wamB1 LEU 23 H 0.07 0.57 0.28 -0.55 8.37 8.74 2wamB1 LEU 23 HA -0.04 0.13 0.82 -0.75 4.35 4.50 2wamB1 LEU 23 HB2 0.08 0.03 0.05 -0.04 1.64 1.75 2wamB1 LEU 23 HB3 -0.34 0.07 -0.07 -0.04 1.64 1.26 2wamB1 LEU 23 HG 0.21 -0.11 -0.03 -0.04 1.64 1.67 2wamB1 LEU 23 HD13 0.03 -0.01 -0.09 -0.04 0.93 0.82 2wamB1 LEU 23 HD23 -0.06 0.01 -0.03 -0.04 0.89 0.77 2wamB1 GLU 24 H -0.12 0.81 0.19 -0.55 8.60 8.93 2wamB1 GLU 24 HA 0.05 0.05 0.84 -0.75 4.29 4.47 2wamB1 GLU 24 HB2 -0.03 -0.16 -0.25 -0.04 2.09 1.61 2wamB1 GLU 24 HB3 -0.06 0.19 -0.23 -0.04 1.99 1.85 2wamB1 GLU 24 HG2 0.01 -0.07 -0.09 -0.04 2.34 2.14 2wamB1 GLU 24 HG3 0.02 0.18 -0.23 -0.04 2.34 2.27 2wamB1 PHE 25 H 0.23 0.08 0.09 -0.55 8.34 8.20 2wamB1 PHE 25 HA -0.00 0.09 0.65 -0.75 4.62 4.60 2wamB1 PHE 25 HB2 0.00 -0.02 0.09 -0.04 3.15 3.17 2wamB1 PHE 25 HB3 0.00 0.02 0.00 -0.04 3.06 3.04 2wamB1 PHE 25 HD2 0.00 0.03 -0.04 -0.04 7.28 7.23 2wamB1 PHE 25 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 2wamB1 PHE 25 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.24 2wamB1 PRO 26 HA 0.12 -0.02 0.39 -0.51 4.44 4.42 2wamB1 PRO 26 HB2 0.06 0.21 0.04 -0.04 2.28 2.54 2wamB1 PRO 26 HB3 0.21 -0.05 0.11 -0.04 2.02 2.25 2wamB1 PRO 26 HG2 0.05 0.04 0.03 -0.04 2.03 2.12 2wamB1 PRO 26 HG3 0.10 -0.03 0.02 -0.04 2.03 2.07 2wamB1 PRO 26 HD2 0.04 0.09 0.19 -0.04 3.68 3.96 2wamB1 PRO 26 HD3 0.07 0.10 0.32 -0.04 3.65 4.09 2wamB1 ALA 27 H -0.14 -0.01 0.14 -0.55 8.40 7.85 2wamB1 ALA 27 HA -0.13 0.16 0.55 -0.75 4.34 4.17 2wamB1 ALA 27 HB3 -0.11 -0.01 0.11 -0.04 1.41 1.35 2wamB1 PRO 28 HA -0.01 0.09 0.52 -0.51 4.44 4.52 2wamB1 PRO 28 HB2 -0.03 0.07 -0.15 -0.04 2.28 2.13 2wamB1 PRO 28 HB3 -0.02 -0.00 0.05 -0.04 2.02 2.01 2wamB1 PRO 28 HG2 -0.04 -0.02 -0.02 -0.04 2.03 1.91 2wamB1 PRO 28 HG3 -0.03 0.11 -0.02 -0.04 2.03 2.05 2wamB1 PRO 28 HD2 -0.06 0.05 0.13 -0.04 3.68 3.76 2wamB1 PRO 28 HD3 -0.08 0.17 0.26 -0.04 3.65 3.96 2wamB1 GLN 29 H -0.01 0.12 0.13 -0.55 8.47 8.16 2wamB1 GLN 29 HA -0.00 0.11 0.76 -0.75 4.36 4.47 2wamB1 GLN 29 HB2 0.00 -0.01 0.11 -0.04 2.15 2.22 2wamB1 GLN 29 HB3 0.00 0.03 0.14 -0.04 2.02 2.16 2wamB1 GLN 29 HG2 0.01 0.01 0.03 -0.04 2.40 2.41 2wamB1 GLN 29 HG3 0.01 -0.08 0.02 -0.04 2.39 2.29 2wamB1 GLN 29 HE21 0.01 0.02 0.02 -0.04 6.97 6.97 2wamB1 GLN 29 HE22 0.01 0.01 0.04 -0.04 7.69 7.70 2wamB1 LEU 30 H -0.00 0.15 0.13 -0.55 8.37 8.10 2wamB1 LEU 30 HA 0.01 0.18 0.78 -0.75 4.35 4.57 2wamB1 LEU 30 HB2 -0.00 0.08 0.03 -0.04 1.64 1.71 2wamB1 LEU 30 HB3 0.01 -0.00 0.09 -0.04 1.64 1.70 2wamB1 LEU 30 HG -0.02 0.03 -0.53 -0.04 1.64 1.08 2wamB1 LEU 30 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 2wamB1 LEU 30 HD23 -0.02 0.02 -0.17 -0.04 0.89 0.67 2wamB1 SER 31 H 0.01 -0.02 -0.03 -0.55 8.46 7.87 2wamB1 SER 31 HA 0.02 0.25 0.70 -0.75 4.49 4.70 2wamB1 SER 31 HB2 0.01 0.04 0.02 -0.04 3.95 3.98 2wamB1 SER 31 HB3 0.01 -0.01 0.04 -0.04 3.93 3.92 2wamB1 SER 32 H 0.02 0.21 0.13 -0.55 8.46 8.27 2wamB1 SER 32 HA 0.03 0.22 0.54 -0.75 4.49 4.52 2wamB1 SER 32 HB2 0.03 0.28 0.12 -0.04 3.95 4.34 2wamB1 SER 32 HB3 0.02 -0.27 0.13 -0.04 3.93 3.77 2wamB1 SER 33 H 0.02 0.16 0.19 -0.55 8.46 8.28 2wamB1 SER 33 HA 0.01 0.15 0.59 -0.75 4.49 4.50 2wamB1 SER 33 HB2 0.01 -0.07 0.16 -0.04 3.95 4.02 2wamB1 SER 33 HB3 0.01 0.02 0.05 -0.04 3.93 3.97 2wamB1 ASP 34 H 0.01 0.08 0.03 -0.55 8.40 7.97 2wamB1 ASP 34 HA 0.01 0.13 0.53 -0.75 4.63 4.55 2wamB1 ASP 34 HB2 0.01 0.05 0.08 -0.04 2.71 2.81 2wamB1 ASP 34 HB3 0.01 0.00 0.10 -0.04 2.70 2.77 2wamB1 GLY 35 H 0.01 -0.04 -0.80 -0.55 8.43 7.05 2wamB1 GLY 35 HA2 0.01 0.10 0.19 -0.51 4.01 3.81 2wamB1 GLY 35 HA3 0.01 0.09 0.32 -0.51 4.01 3.92 2wamB1 ARG 36 H 0.02 -0.09 -0.16 -0.55 8.46 7.67 2wamB1 ARG 36 HA 0.02 0.24 0.94 -0.75 4.34 4.78 2wamB1 ARG 36 HB2 0.02 -0.01 0.15 -0.04 1.90 2.01 2wamB1 ARG 36 HB3 0.01 -0.01 -0.02 -0.04 1.80 1.74 2wamB1 ARG 36 HG2 0.02 -0.19 -0.00 -0.04 1.67 1.45 2wamB1 ARG 36 HG3 0.02 0.24 -0.13 -0.04 1.67 1.76 2wamB1 ARG 36 HD2 0.02 0.03 0.00 -0.04 3.22 3.23 2wamB1 ARG 36 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 2wamB1 GLY 37 H 0.02 0.05 0.17 -0.55 8.43 8.12 2wamB1 GLY 37 HA2 0.02 0.11 0.35 -0.51 4.01 3.98 2wamB1 GLY 37 HA3 0.03 0.36 0.42 -0.51 4.01 4.31 2wamB1 PRO 38 HA 0.08 0.16 0.63 -0.51 4.44 4.79 2wamB1 PRO 38 HB2 0.06 -0.07 -0.10 -0.04 2.28 2.14 2wamB1 PRO 38 HB3 0.08 0.05 -0.01 -0.04 2.02 2.09 2wamB1 PRO 38 HG2 0.02 -0.04 -0.03 -0.04 2.03 1.94 2wamB1 PRO 38 HG3 0.03 0.16 0.10 -0.04 2.03 2.28 2wamB1 PRO 38 HD2 0.02 -0.01 -0.23 -0.04 3.68 3.42 2wamB1 PRO 38 HD3 0.02 0.18 0.19 -0.04 3.65 4.00 2wamB1 VAL 39 H 0.11 0.20 0.30 -0.55 8.24 8.30 2wamB1 VAL 39 HA 0.06 0.14 0.92 -0.75 4.13 4.49 2wamB1 VAL 39 HB 0.05 -0.03 0.16 -0.04 2.12 2.25 2wamB1 VAL 39 HG13 0.04 -0.02 -0.19 -0.04 0.97 0.76 2wamB1 VAL 39 HG23 0.02 0.01 0.07 -0.04 0.95 1.01 2wamB1 LEU 40 H 0.07 0.82 0.42 -0.55 8.37 9.13 2wamB1 LEU 40 HA 0.12 0.21 1.05 -0.75 4.35 4.97 2wamB1 LEU 40 HB2 0.03 0.04 -0.04 -0.04 1.64 1.63 2wamB1 LEU 40 HB3 0.03 -0.01 0.13 -0.04 1.64 1.75 2wamB1 LEU 40 HG 0.10 -0.09 -0.43 -0.04 1.64 1.17 2wamB1 LEU 40 HD13 0.06 0.03 -0.19 -0.04 0.93 0.78 2wamB1 LEU 40 HD23 -0.06 -0.01 -0.13 -0.04 0.89 0.64 2wamB1 VAL 41 H 0.18 0.77 0.29 -0.55 8.24 8.93 2wamB1 VAL 41 HA 0.07 0.28 1.09 -0.75 4.13 4.82 2wamB1 VAL 41 HB 0.18 -0.01 0.19 -0.04 2.12 2.44 2wamB1 VAL 41 HG13 0.05 -0.02 -0.19 -0.04 0.97 0.77 2wamB1 VAL 41 HG23 0.08 0.01 -0.10 -0.04 0.95 0.90 2wamB1 HIS 42 H -0.15 0.66 0.34 -0.55 8.41 8.72 2wamB1 HIS 42 HA 0.04 0.33 1.20 -0.75 4.63 5.45 2wamB1 HIS 42 HB2 -0.01 -0.06 0.01 -0.04 3.26 3.16 2wamB1 HIS 42 HB3 -0.02 0.02 -0.04 -0.04 3.20 3.11 2wamB1 HIS 42 HD2 -0.01 0.06 -0.24 -0.04 6.97 6.73 2wamB1 HIS 42 HE1 -0.01 0.03 -0.04 -0.04 7.75 7.69 2wamB1 ALA 43 H 0.12 0.77 0.24 -0.55 8.40 8.98 2wamB1 ALA 43 HA 0.04 0.08 0.89 -0.75 4.34 4.59 2wamB1 ALA 43 HB3 0.06 0.01 -0.01 -0.04 1.41 1.44 2wamB1 LEU 44 H 0.08 0.19 0.14 -0.55 8.37 8.23 2wamB1 LEU 44 HA 0.04 0.36 0.92 -0.75 4.35 4.92 2wamB1 LEU 44 HB2 0.03 -0.13 0.07 -0.04 1.64 1.57 2wamB1 LEU 44 HB3 -0.01 0.07 -0.09 -0.04 1.64 1.56 2wamB1 LEU 44 HG 0.10 -0.07 -0.20 -0.04 1.64 1.43 2wamB1 LEU 44 HD13 0.01 -0.02 -0.15 -0.04 0.93 0.73 2wamB1 LEU 44 HD23 0.04 0.08 -0.44 -0.04 0.89 0.53 2wamB1 GLU 45 H 0.03 0.73 0.39 -0.55 8.60 9.20 2wamB1 GLU 45 HA 0.07 0.05 0.84 -0.75 4.29 4.50 2wamB1 GLU 45 HB2 0.02 0.05 0.02 -0.04 2.09 2.14 2wamB1 GLU 45 HB3 0.03 -0.02 0.04 -0.04 1.99 2.00 2wamB1 GLU 45 HG2 0.04 -0.14 -0.13 -0.04 2.34 2.07 2wamB1 GLU 45 HG3 0.04 0.11 -0.06 -0.04 2.34 2.39 2wamB1 GLY 46 H 0.08 0.03 0.14 -0.55 8.43 8.13 2wamB1 GLY 46 HA2 0.06 0.07 0.28 -0.51 4.01 3.91 2wamB1 GLY 46 HA3 0.08 0.27 0.91 -0.51 4.01 4.76 2wamB1 PHE 47 H 0.20 -0.06 0.06 -0.55 8.34 7.98 2wamB1 PHE 47 HA 0.06 0.33 0.84 -0.75 4.62 5.09 2wamB1 PHE 47 HB2 0.05 -0.06 0.04 -0.04 3.15 3.13 2wamB1 PHE 47 HB3 0.03 -0.07 0.17 -0.04 3.06 3.15 2wamB1 PHE 47 HD2 0.05 0.04 0.04 -0.04 7.28 7.37 2wamB1 PHE 47 HE2 0.04 0.02 -0.11 -0.04 7.38 7.28 2wamB1 PHE 47 HZ 0.02 0.07 -0.13 -0.04 7.32 7.24 2wamB1 SER 48 H 0.03 0.05 0.09 -0.55 8.46 8.09 2wamB1 SER 48 HA -0.21 0.17 0.58 -0.75 4.49 4.28 2wamB1 SER 48 HB2 -0.82 0.16 -0.03 -0.04 3.95 3.22 2wamB1 SER 48 HB3 -0.37 -0.05 0.22 -0.04 3.93 3.68 2wamB1 ASP 49 H -0.04 0.29 0.02 -0.55 8.40 8.12 2wamB1 ASP 49 HA 0.03 0.17 0.87 -0.75 4.63 4.94 2wamB1 ASP 49 HB2 0.09 0.15 0.11 -0.04 2.71 3.02 2wamB1 ASP 49 HB3 0.12 -0.08 0.15 -0.04 2.70 2.85 2wamB1 ALA 50 H -0.06 0.15 -0.25 -0.55 8.40 7.70 2wamB1 ALA 50 HA -0.10 0.25 0.57 -0.75 4.34 4.31 2wamB1 ALA 50 HB3 -0.13 0.02 -0.06 -0.04 1.41 1.21 2wamB1 GLY 51 H -0.21 0.39 0.31 -0.55 8.43 8.37 2wamB1 GLY 51 HA2 -0.19 0.48 0.48 -0.51 4.01 4.27 2wamB1 GLY 51 HA3 -0.03 -0.04 0.49 -0.51 4.01 3.92 2wamB1 HIS 52 H -0.12 0.66 -0.25 -0.55 8.41 8.17 2wamB1 HIS 52 HA 0.01 0.02 0.24 -0.75 4.63 4.15 2wamB1 HIS 52 HB2 0.02 0.05 -0.02 -0.04 3.26 3.26 2wamB1 HIS 52 HB3 0.02 -0.10 0.13 -0.04 3.20 3.20 2wamB1 HIS 52 HD2 0.00 0.10 0.07 -0.04 6.97 7.09 2wamB1 HIS 52 HE1 0.01 0.09 -0.30 -0.04 7.75 7.50 2wamB1 ALA 53 H 0.05 0.47 -0.63 -0.55 8.40 7.74 2wamB1 ALA 53 HA 0.05 0.02 0.15 -0.75 4.34 3.81 2wamB1 ALA 53 HB3 0.04 0.03 -0.13 -0.04 1.41 1.32 2wamB1 ILE 54 H 0.07 0.09 -0.34 -0.55 8.25 7.51 2wamB1 ILE 54 HA 0.05 0.14 0.41 -0.75 4.18 4.03 2wamB1 ILE 54 HB 0.06 -0.07 -0.04 -0.04 1.89 1.80 2wamB1 ILE 54 HG12 0.06 0.06 -0.19 -0.04 1.49 1.38 2wamB1 ILE 54 HG13 0.06 -0.07 -0.18 -0.04 1.21 0.98 2wamB1 ILE 54 HG23 0.06 0.05 -0.34 -0.04 0.93 0.66 2wamB1 ILE 54 HD13 0.08 0.01 0.03 -0.04 0.88 0.96 2wamB1 ARG 55 H 0.07 0.09 -0.16 -0.55 8.46 7.90 2wamB1 ARG 55 HA 0.04 0.07 0.39 -0.75 4.34 4.09 2wamB1 ARG 55 HB2 0.03 -0.03 0.07 -0.04 1.90 1.92 2wamB1 ARG 55 HB3 0.06 0.13 0.11 -0.04 1.80 2.06 2wamB1 ARG 55 HG2 -0.01 0.03 -0.05 -0.04 1.67 1.60 2wamB1 ARG 55 HG3 0.03 0.00 -0.26 -0.04 1.67 1.40 2wamB1 ARG 55 HD2 0.03 -0.04 0.03 -0.04 3.22 3.20 2wamB1 ARG 55 HD3 0.00 0.02 -0.02 -0.04 3.22 3.18 2wamB1 LEU 56 H 0.06 0.50 -0.22 -0.55 8.37 8.17 2wamB1 LEU 56 HA 0.05 0.04 0.26 -0.75 4.35 3.95 2wamB1 LEU 56 HB2 0.04 0.05 -0.00 -0.04 1.64 1.68 2wamB1 LEU 56 HB3 0.02 -0.04 -0.03 -0.04 1.64 1.55 2wamB1 LEU 56 HG 0.09 0.12 0.02 -0.04 1.64 1.83 2wamB1 LEU 56 HD13 0.05 -0.01 -0.13 -0.04 0.93 0.80 2wamB1 LEU 56 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.83 2wamB1 ALA 57 H 0.04 0.44 -0.27 -0.55 8.40 8.07 2wamB1 ALA 57 HA 0.05 -0.00 0.45 -0.75 4.34 4.08 2wamB1 ALA 57 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 2wamB1 ALA 58 H 0.06 0.53 -0.15 -0.55 8.40 8.29 2wamB1 ALA 58 HA 0.06 0.05 0.37 -0.75 4.34 4.07 2wamB1 ALA 58 HB3 0.06 0.02 0.06 -0.04 1.41 1.50 2wamB1 ALA 59 H 0.05 0.62 -0.10 -0.55 8.40 8.42 2wamB1 ALA 59 HA -0.01 0.02 0.29 -0.75 4.34 3.89 2wamB1 ALA 59 HB3 0.03 0.00 0.04 -0.04 1.41 1.44 2wamB1 HIS 60 H 0.13 0.51 -0.27 -0.55 8.41 8.23 2wamB1 HIS 60 HA -0.01 -0.01 0.32 -0.75 4.63 4.18 2wamB1 HIS 60 HB2 -0.00 0.00 0.09 -0.04 3.26 3.31 2wamB1 HIS 60 HB3 0.00 0.13 0.09 -0.04 3.20 3.38 2wamB1 HIS 60 HD2 0.00 0.03 -0.23 -0.04 6.97 6.74 2wamB1 HIS 60 HE1 -0.01 -0.17 -0.02 -0.04 7.75 7.51 2wamB1 LEU 61 H 0.08 0.43 -0.22 -0.55 8.37 8.12 2wamB1 LEU 61 HA -0.03 -0.01 0.30 -0.75 4.35 3.85 2wamB1 LEU 61 HB2 0.05 0.13 0.08 -0.04 1.64 1.85 2wamB1 LEU 61 HB3 0.10 -0.01 -0.11 -0.04 1.64 1.59 2wamB1 LEU 61 HG 0.12 0.16 0.03 -0.04 1.64 1.91 2wamB1 LEU 61 HD13 0.17 -0.02 -0.11 -0.04 0.93 0.93 2wamB1 LEU 61 HD23 0.15 -0.02 -0.10 -0.04 0.89 0.88 2wamB1 LYS 62 H -0.07 0.46 -0.24 -0.55 8.42 8.02 2wamB1 LYS 62 HA -0.17 0.06 0.32 -0.75 4.32 3.78 2wamB1 LYS 62 HB2 -0.12 0.06 0.09 -0.04 1.87 1.86 2wamB1 LYS 62 HB3 -0.21 -0.04 -0.04 -0.04 1.79 1.47 2wamB1 LYS 62 HG2 -0.54 -0.03 -0.08 -0.04 1.46 0.77 2wamB1 LYS 62 HG3 -0.18 0.04 -0.05 -0.04 1.46 1.23 2wamB1 LYS 62 HD2 -0.19 -0.07 -0.14 -0.04 1.69 1.26 2wamB1 LYS 62 HD3 -0.10 -0.02 -0.20 -0.04 1.68 1.32 2wamB1 LYS 62 HE2 -0.26 0.05 -0.08 -0.04 2.99 2.65 2wamB1 LYS 62 HE3 -0.71 -0.02 -0.10 -0.04 2.99 2.12 2wamB1 ALA 63 H -0.11 0.54 -0.10 -0.55 8.40 8.19 2wamB1 ALA 63 HA -0.08 0.04 0.53 -0.75 4.34 4.08 2wamB1 ALA 63 HB3 -0.07 -0.04 0.06 -0.04 1.41 1.32 2wamB1 ALA 64 H -0.25 0.65 -0.08 -0.55 8.40 8.17 2wamB1 ALA 64 HA -0.13 0.03 0.48 -0.75 4.34 3.97 2wamB1 ALA 64 HB3 -0.42 -0.06 0.08 -0.04 1.41 0.98 2wamB1 LEU 65 H -0.10 0.34 -0.35 -0.55 8.37 7.72 2wamB1 LEU 65 HA -0.03 0.12 1.00 -0.75 4.35 4.68 2wamB1 LEU 65 HB2 -0.03 0.21 -0.00 -0.04 1.64 1.77 2wamB1 LEU 65 HB3 -0.01 0.06 0.07 -0.04 1.64 1.72 2wamB1 LEU 65 HG -0.00 -0.10 -0.26 -0.04 1.64 1.23 2wamB1 LEU 65 HD13 0.23 -0.02 -0.14 -0.04 0.93 0.96 2wamB1 LEU 65 HD23 0.03 0.11 0.11 -0.04 0.89 1.09 2wamB1 ASP 66 H -0.02 0.17 0.20 -0.55 8.40 8.20 2wamB1 ASP 66 HA -0.04 0.06 0.63 -0.75 4.63 4.53 2wamB1 ASP 66 HB2 -0.02 -0.02 0.22 -0.04 2.71 2.84 2wamB1 ASP 66 HB3 -0.03 0.02 0.02 -0.04 2.70 2.68 2wamB1 THR 67 H -0.05 0.19 0.25 -0.55 8.28 8.12 2wamB1 THR 67 HA -0.09 0.29 1.04 -0.75 4.39 4.88 2wamB1 THR 67 HB -0.12 0.05 0.12 -0.04 4.32 4.34 2wamB1 THR 67 HG23 -0.21 -0.05 -0.25 -0.04 1.22 0.66 2wamB1 GLU 68 H 0.01 0.70 0.36 -0.55 8.60 9.12 2wamB1 GLU 68 HA 0.05 0.11 0.93 -0.75 4.29 4.63 2wamB1 GLU 68 HB2 0.00 -0.01 -0.08 -0.04 2.09 1.96 2wamB1 GLU 68 HB3 -0.00 0.01 0.08 -0.04 1.99 2.03 2wamB1 GLU 68 HG2 0.01 0.23 -0.23 -0.04 2.34 2.30 2wamB1 GLU 68 HG3 0.02 -0.08 0.07 -0.04 2.34 2.31 2wamB1 LEU 69 H 0.08 0.13 0.13 -0.55 8.37 8.17 2wamB1 LEU 69 HA -0.00 0.05 0.59 -0.75 4.35 4.23 2wamB1 LEU 69 HB2 0.09 -0.02 0.08 -0.04 1.64 1.75 2wamB1 LEU 69 HB3 0.02 0.03 0.07 -0.04 1.64 1.72 2wamB1 LEU 69 HG -0.09 -0.01 -0.30 -0.04 1.64 1.21 2wamB1 LEU 69 HD13 -0.30 0.02 -0.05 -0.04 0.93 0.56 2wamB1 LEU 69 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.76 2wamB1 VAL 70 H -0.14 0.56 0.48 -0.55 8.24 8.59 2wamB1 VAL 70 HA -0.10 0.30 0.96 -0.75 4.13 4.54 2wamB1 VAL 70 HB -0.10 0.05 0.05 -0.04 2.12 2.08 2wamB1 VAL 70 HG13 -0.13 -0.02 -0.13 -0.04 0.97 0.65 2wamB1 VAL 70 HG23 -0.06 0.02 -0.12 -0.04 0.95 0.75 2wamB1 ALA 71 H -0.16 0.34 0.38 -0.55 8.40 8.41 2wamB1 ALA 71 HA -0.12 0.30 0.79 -0.75 4.34 4.56 2wamB1 ALA 71 HB3 -0.32 -0.01 -0.07 -0.04 1.41 0.97 2wamB1 SER 72 H -0.08 0.56 0.27 -0.55 8.46 8.67 2wamB1 SER 72 HA -0.01 0.13 1.23 -0.75 4.49 5.10 2wamB1 SER 72 HB2 0.02 0.04 0.13 -0.04 3.95 4.09 2wamB1 SER 72 HB3 -0.03 -0.01 0.05 -0.04 3.93 3.91 2wamB1 PHE 73 H 0.34 0.65 0.41 -0.55 8.34 9.19 2wamB1 PHE 73 HA 0.15 0.16 0.83 -0.75 4.62 5.01 2wamB1 PHE 73 HB2 0.06 0.07 0.10 -0.04 3.15 3.33 2wamB1 PHE 73 HB3 0.10 -0.01 0.02 -0.04 3.06 3.13 2wamB1 PHE 73 HD2 0.17 0.06 -0.12 -0.04 7.28 7.35 2wamB1 PHE 73 HE2 0.01 -0.00 -0.16 -0.04 7.38 7.18 2wamB1 PHE 73 HZ -0.20 0.01 -0.17 -0.04 7.32 6.91 2wamB1 ALA 74 H 0.22 0.88 0.17 -0.55 8.40 9.12 2wamB1 ALA 74 HA 0.08 0.09 0.43 -0.75 4.34 4.19 2wamB1 ALA 74 HB3 0.07 0.02 -0.11 -0.04 1.41 1.35 2wamB1 ILE 75 H 0.09 0.59 0.10 -0.55 8.25 8.48 2wamB1 ILE 75 HA 0.01 0.04 0.19 -0.75 4.18 3.67 2wamB1 ILE 75 HB 0.03 0.03 -0.04 -0.04 1.89 1.87 2wamB1 ILE 75 HG12 -0.04 -0.01 -0.31 -0.04 1.49 1.08 2wamB1 ILE 75 HG13 -0.10 -0.01 -0.20 -0.04 1.21 0.86 2wamB1 ILE 75 HG23 0.05 0.08 -0.03 -0.04 0.93 0.99 2wamB1 ILE 75 HD13 -0.08 -0.01 -0.13 -0.04 0.88 0.62 2wamB1 ASP 76 H 0.08 0.11 -0.30 -0.55 8.40 7.74 2wamB1 ASP 76 HA 0.28 0.09 0.38 -0.75 4.63 4.62 2wamB1 ASP 76 HB2 0.12 0.01 0.06 -0.04 2.71 2.86 2wamB1 ASP 76 HB3 0.08 0.01 -0.03 -0.04 2.70 2.72 2wamB1 GLU 77 H 0.07 0.44 -0.32 -0.55 8.60 8.24 2wamB1 GLU 77 HA 0.07 0.11 0.70 -0.75 4.29 4.42 2wamB1 GLU 77 HB2 0.07 0.21 0.07 -0.04 2.09 2.40 2wamB1 GLU 77 HB3 0.06 -0.00 0.12 -0.04 1.99 2.13 2wamB1 GLU 77 HG2 0.05 -0.12 -0.06 -0.04 2.34 2.17 2wamB1 GLU 77 HG3 0.05 -0.05 0.05 -0.04 2.34 2.34 2wamB1 LEU 78 H 0.03 0.33 -0.29 -0.55 8.37 7.89 2wamB1 LEU 78 HA 0.02 0.15 0.80 -0.75 4.35 4.57 2wamB1 LEU 78 HB2 -0.04 0.02 -0.01 -0.04 1.64 1.57 2wamB1 LEU 78 HB3 -0.07 -0.12 0.09 -0.04 1.64 1.51 2wamB1 LEU 78 HG 0.06 0.15 -0.22 -0.04 1.64 1.60 2wamB1 LEU 78 HD13 -0.04 -0.02 -0.16 -0.04 0.93 0.67 2wamB1 LEU 78 HD23 0.08 0.05 -0.13 -0.04 0.89 0.85 2wamB1 LEU 79 H -0.01 0.29 -0.05 -0.55 8.37 8.05 2wamB1 LEU 79 HA -0.09 0.03 0.82 -0.75 4.35 4.36 2wamB1 LEU 79 HB2 -0.20 -0.01 -0.06 -0.04 1.64 1.32 2wamB1 LEU 79 HB3 -0.39 0.08 0.06 -0.04 1.64 1.35 2wamB1 LEU 79 HG -0.48 -0.10 -0.60 -0.04 1.64 0.43 2wamB1 LEU 79 HD13 -0.16 -0.01 -0.04 -0.04 0.93 0.68 2wamB1 LEU 79 HD23 -0.89 0.02 -0.09 -0.04 0.89 -0.11 2wamB1 ASP 80 H -0.06 0.19 0.15 -0.55 8.40 8.13 2wamB1 ASP 80 HA 0.04 0.15 0.79 -0.75 4.63 4.85 2wamB1 ASP 80 HB2 -0.01 0.08 0.11 -0.04 2.71 2.85 2wamB1 ASP 80 HB3 -0.02 0.04 0.26 -0.04 2.70 2.94 2wamB1 TYR 81 H 0.24 0.31 0.04 -0.55 8.29 8.33 2wamB1 TYR 81 HA -0.00 0.17 0.12 -0.75 4.56 4.09 2wamB1 TYR 81 HB2 -0.01 -0.02 0.07 -0.04 3.06 3.06 2wamB1 TYR 81 HB3 -0.01 0.03 -0.03 -0.04 2.98 2.93 2wamB1 TYR 81 HD2 -0.01 0.05 0.06 -0.04 7.15 7.21 2wamB1 TYR 81 HE2 -0.01 0.06 0.06 -0.04 6.85 6.93 2wamB1 ARG 82 H 0.09 0.02 -0.30 -0.55 8.46 7.72 2wamB1 ARG 82 HA 0.05 0.18 0.61 -0.75 4.34 4.43 2wamB1 ARG 82 HB2 0.03 -0.04 0.02 -0.04 1.90 1.87 2wamB1 ARG 82 HB3 0.02 0.05 0.01 -0.04 1.80 1.84 2wamB1 ARG 82 HG2 0.03 0.05 -0.01 -0.04 1.67 1.69 2wamB1 ARG 82 HG3 0.05 -0.06 -0.06 -0.04 1.67 1.55 2wamB1 ARG 82 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 2wamB1 ARG 82 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 2wamB1 SER 83 H 0.02 0.09 -0.21 -0.55 8.46 7.81 2wamB1 SER 83 HA 0.01 0.13 0.74 -0.75 4.49 4.62 2wamB1 SER 83 HB2 -0.00 0.01 0.15 -0.04 3.95 4.07 2wamB1 SER 83 HB3 0.01 0.05 0.02 -0.04 3.93 3.97 2wamB1 ARG 84 H -0.01 0.35 -0.17 -0.55 8.46 8.08 2wamB1 ARG 84 HA 0.00 0.19 0.84 -0.75 4.34 4.62 2wamB1 ARG 84 HB2 -0.05 -0.03 0.08 -0.04 1.90 1.86 2wamB1 ARG 84 HB3 -0.03 -0.02 0.06 -0.04 1.80 1.76 2wamB1 ARG 84 HG2 -0.00 0.05 -0.04 -0.04 1.67 1.64 2wamB1 ARG 84 HG3 -0.00 -0.03 -0.34 -0.04 1.67 1.26 2wamB1 ARG 84 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.09 2wamB1 ARG 84 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 2wamB1 ARG 85 H 0.02 0.13 -0.18 -0.55 8.46 7.87 2wamB1 ARG 85 HA 0.08 0.18 0.47 -0.75 4.34 4.32 2wamB1 ARG 85 HB2 0.03 -0.08 0.04 -0.04 1.90 1.85 2wamB1 ARG 85 HB3 0.04 0.02 0.02 -0.04 1.80 1.83 2wamB1 ARG 85 HG2 0.05 0.05 0.09 -0.04 1.67 1.81 2wamB1 ARG 85 HG3 0.03 0.02 -0.01 -0.04 1.67 1.67 2wamB1 ARG 85 HD2 0.02 -0.03 0.02 -0.04 3.22 3.18 2wamB1 ARG 85 HD3 0.02 -0.04 0.01 -0.04 3.22 3.17 2wamB1 PRO 86 HA 0.03 0.04 0.50 -0.51 4.44 4.50 2wamB1 PRO 86 HB2 0.04 -0.08 -0.07 -0.04 2.28 2.13 2wamB1 PRO 86 HB3 0.04 0.22 0.03 -0.04 2.02 2.27 2wamB1 PRO 86 HG2 0.22 -0.03 0.06 -0.04 2.03 2.23 2wamB1 PRO 86 HG3 0.12 0.06 0.12 -0.04 2.03 2.29 2wamB1 PRO 86 HD2 0.12 0.03 0.20 -0.04 3.68 3.99 2wamB1 PRO 86 HD3 0.19 0.21 0.29 -0.04 3.65 4.29 2wamB1 LEU 87 H 0.03 0.13 0.21 -0.55 8.37 8.20 2wamB1 LEU 87 HA 0.05 0.10 0.52 -0.75 4.35 4.26 2wamB1 LEU 87 HB2 0.04 0.01 0.18 -0.04 1.64 1.83 2wamB1 LEU 87 HB3 0.08 -0.06 0.02 -0.04 1.64 1.63 2wamB1 LEU 87 HG 0.06 0.04 0.00 -0.04 1.64 1.70 2wamB1 LEU 87 HD13 0.03 0.02 0.00 -0.04 0.93 0.95 2wamB1 LEU 87 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.86 2wamB1 MET 88 H 0.09 0.18 0.23 -0.55 8.47 8.42 2wamB1 MET 88 HA 0.09 0.28 1.14 -0.75 4.52 5.29 2wamB1 MET 88 HB2 0.16 -0.04 0.07 -0.04 2.15 2.30 2wamB1 MET 88 HB3 0.16 -0.01 0.08 -0.04 2.03 2.22 2wamB1 MET 88 HG2 -0.05 -0.02 -0.12 -0.04 2.63 2.40 2wamB1 MET 88 HG3 -0.03 0.15 -0.12 -0.04 2.56 2.52 2wamB1 MET 88 HE3 -0.42 0.00 -0.07 -0.04 2.10 1.58 2wamB1 THR 89 H 0.22 0.60 0.35 -0.55 8.28 8.91 2wamB1 THR 89 HA 0.16 0.22 0.98 -0.75 4.39 4.99 2wamB1 THR 89 HB 0.17 -0.12 0.08 -0.04 4.32 4.40 2wamB1 THR 89 HG23 0.04 0.01 -0.15 -0.04 1.22 1.09 2wamB1 PHE 90 H 0.16 0.29 0.15 -0.55 8.34 8.39 2wamB1 PHE 90 HA -0.27 0.24 0.94 -0.75 4.62 4.78 2wamB1 PHE 90 HB2 -0.31 0.01 -0.15 -0.04 3.15 2.66 2wamB1 PHE 90 HB3 -0.15 0.01 0.09 -0.04 3.06 2.97 2wamB1 PHE 90 HD2 -1.08 -0.04 -0.29 -0.04 7.28 5.82 2wamB1 PHE 90 HE2 -0.30 0.13 -0.34 -0.04 7.38 6.83 2wamB1 PHE 90 HZ -0.13 0.07 -0.25 -0.04 7.32 6.97 2wamB1 LYS 91 H -0.65 0.55 0.19 -0.55 8.42 7.96 2wamB1 LYS 91 HA -0.12 0.18 0.97 -0.75 4.32 4.60 2wamB1 LYS 91 HB2 -0.40 0.03 0.16 -0.04 1.87 1.62 2wamB1 LYS 91 HB3 -0.18 0.02 0.06 -0.04 1.79 1.65 2wamB1 LYS 91 HG2 -0.07 0.04 -0.02 -0.04 1.46 1.37 2wamB1 LYS 91 HG3 -0.10 -0.06 -0.20 -0.04 1.46 1.06 2wamB1 LYS 91 HD2 -0.04 0.01 -0.04 -0.04 1.69 1.58 2wamB1 LYS 91 HD3 -0.08 0.01 -0.03 -0.04 1.68 1.53 2wamB1 LYS 91 HE2 -0.07 -0.02 -0.01 -0.04 2.99 2.86 2wamB1 LYS 91 HE3 -0.04 0.00 -0.02 -0.04 2.99 2.89 2wamB1 THR 92 H -0.02 0.24 -0.02 -0.55 8.28 7.93 2wamB1 THR 92 HA 0.02 0.04 0.39 -0.75 4.39 4.09 2wamB1 THR 92 HB -0.08 0.19 0.28 -0.04 4.32 4.67 2wamB1 THR 92 HG23 0.00 0.00 -0.14 -0.04 1.22 1.05 2wamB1 ASP 93 H -0.32 0.42 0.14 -0.55 8.40 8.09 2wamB1 ASP 93 HA 0.06 0.15 0.65 -0.75 4.63 4.74 2wamB1 ASP 93 HB2 0.04 -0.00 0.17 -0.04 2.71 2.87 2wamB1 ASP 93 HB3 0.03 0.04 -0.19 -0.04 2.70 2.54 2wamB1 HIS 94 H -1.15 0.18 -0.01 -0.55 8.41 6.89 2wamB1 HIS 94 HA -0.35 0.10 0.40 -0.75 4.63 4.03 2wamB1 HIS 94 HB2 -0.08 0.00 0.16 -0.04 3.26 3.31 2wamB1 HIS 94 HB3 -0.14 0.16 -0.11 -0.04 3.20 3.07 2wamB1 HIS 94 HD2 -0.04 0.20 -0.15 -0.04 6.97 6.94 2wamB1 HIS 94 HE1 -0.09 -0.00 -0.00 -0.04 7.75 7.61 2wamB1 PHE 95 H 0.18 0.17 0.15 -0.55 8.34 8.29 2wamB1 PHE 95 HA -0.05 0.19 0.88 -0.75 4.62 4.89 2wamB1 PHE 95 HB2 0.08 -0.01 0.14 -0.04 3.15 3.32 2wamB1 PHE 95 HB3 0.06 0.01 0.00 -0.04 3.06 3.10 2wamB1 PHE 95 HD2 0.16 0.02 -0.10 -0.04 7.28 7.32 2wamB1 PHE 95 HE2 0.13 0.02 -0.11 -0.04 7.38 7.38 2wamB1 PHE 95 HZ 0.03 0.02 -0.07 -0.04 7.32 7.25 2wamB1 THR 96 H 0.09 0.71 0.40 -0.55 8.28 8.93 2wamB1 THR 96 HA 0.09 0.23 0.95 -0.75 4.39 4.91 2wamB1 THR 96 HB 0.02 0.01 0.07 -0.04 4.32 4.38 2wamB1 THR 96 HG23 -0.30 0.01 -0.14 -0.04 1.22 0.75 2wamB1 HIS 97 H 0.19 0.19 0.25 -0.55 8.41 8.50 2wamB1 HIS 97 HA 0.05 0.16 0.67 -0.75 4.63 4.75 2wamB1 HIS 97 HB2 0.03 0.13 -0.28 -0.04 3.26 3.10 2wamB1 HIS 97 HB3 0.05 -0.11 -0.05 -0.04 3.20 3.05 2wamB1 HIS 97 HD2 0.03 0.04 0.08 -0.04 6.97 7.08 2wamB1 HIS 97 HE1 0.03 -0.04 -0.16 -0.04 7.75 7.54 2wamB1 SER 98 H -0.56 0.26 0.15 -0.55 8.46 7.77 2wamB1 SER 98 HA -0.12 0.23 0.95 -0.75 4.49 4.80 2wamB1 SER 98 HB2 -0.10 -0.01 -0.08 -0.04 3.95 3.72 2wamB1 SER 98 HB3 -0.15 -0.01 0.09 -0.04 3.93 3.81 2wamB1 ASP 99 H -0.05 0.75 0.14 -0.55 8.40 8.69 2wamB1 ASP 99 HA 0.02 0.09 0.69 -0.75 4.63 4.67 2wamB1 ASP 99 HB2 0.13 0.01 0.09 -0.04 2.71 2.90 2wamB1 ASP 99 HB3 0.05 -0.14 0.30 -0.04 2.70 2.86 2wamB1 ASP 100 H -0.03 0.25 0.10 -0.55 8.40 8.17 2wamB1 ASP 100 HA 0.03 0.08 0.33 -0.75 4.63 4.31 2wamB1 ASP 100 HB2 0.02 -0.03 0.07 -0.04 2.71 2.74 2wamB1 ASP 100 HB3 0.04 0.06 0.01 -0.04 2.70 2.77 2wamB1 PRO 101 HA 0.00 0.04 0.46 -0.51 4.44 4.43 2wamB1 PRO 101 HB2 -0.06 -0.04 -0.09 -0.04 2.28 2.05 2wamB1 PRO 101 HB3 -0.07 0.04 0.09 -0.04 2.02 2.03 2wamB1 PRO 101 HG2 -0.13 -0.00 0.03 -0.04 2.03 1.89 2wamB1 PRO 101 HG3 -0.05 0.12 0.11 -0.04 2.03 2.16 2wamB1 PRO 101 HD2 0.07 0.05 0.16 -0.04 3.68 3.92 2wamB1 PRO 101 HD3 0.08 0.13 0.24 -0.04 3.65 4.05 2wamB1 GLU 102 H 0.02 0.13 0.25 -0.55 8.60 8.46 2wamB1 GLU 102 HA 0.04 0.19 0.88 -0.75 4.29 4.65 2wamB1 GLU 102 HB2 0.08 -0.04 0.05 -0.04 2.09 2.14 2wamB1 GLU 102 HB3 0.08 -0.01 0.05 -0.04 1.99 2.08 2wamB1 GLU 102 HG2 0.06 0.08 -0.14 -0.04 2.34 2.29 2wamB1 GLU 102 HG3 0.05 0.13 -0.42 -0.04 2.34 2.06 2wamB1 LEU 103 H 0.07 0.27 0.14 -0.55 8.37 8.29 2wamB1 LEU 103 HA 0.03 0.17 0.68 -0.75 4.35 4.47 2wamB1 LEU 103 HB2 -0.04 0.05 -0.09 -0.04 1.64 1.52 2wamB1 LEU 103 HB3 0.07 -0.08 0.10 -0.04 1.64 1.69 2wamB1 LEU 103 HG -0.20 -0.05 -0.19 -0.04 1.64 1.16 2wamB1 LEU 103 HD13 -0.08 0.05 -0.19 -0.04 0.93 0.66 2wamB1 LEU 103 HD23 -0.49 0.02 -0.08 -0.04 0.89 0.30 2wamB1 SER 104 H 0.06 0.70 0.33 -0.55 8.46 9.00 2wamB1 SER 104 HA 0.13 0.13 1.25 -0.75 4.49 5.24 2wamB1 SER 104 HB2 -0.43 0.02 0.03 -0.04 3.95 3.52 2wamB1 SER 104 HB3 -0.66 0.09 0.05 -0.04 3.93 3.37 2wamB1 LEU 105 H -0.05 0.66 0.43 -0.55 8.37 8.87 2wamB1 LEU 105 HA -0.01 0.23 1.08 -0.75 4.35 4.90 2wamB1 LEU 105 HB2 0.17 -0.04 0.08 -0.04 1.64 1.80 2wamB1 LEU 105 HB3 -0.07 -0.10 0.25 -0.04 1.64 1.67 2wamB1 LEU 105 HG -0.05 0.05 -0.22 -0.04 1.64 1.38 2wamB1 LEU 105 HD13 0.02 0.02 -0.14 -0.04 0.93 0.79 2wamB1 LEU 105 HD23 -0.08 0.00 -0.11 -0.04 0.89 0.67 2wamB1 TYR 106 H 0.09 0.90 0.39 -0.55 8.29 9.12 2wamB1 TYR 106 HA -0.03 0.17 1.15 -0.75 4.56 5.10 2wamB1 TYR 106 HB2 -0.04 -0.04 0.06 -0.04 3.06 3.00 2wamB1 TYR 106 HB3 -0.06 0.08 -0.04 -0.04 2.98 2.91 2wamB1 TYR 106 HD2 0.00 0.07 -0.21 -0.04 7.15 6.97 2wamB1 TYR 106 HE2 0.02 -0.01 -0.10 -0.04 6.85 6.72 2wamB1 ALA 107 H 0.05 0.82 0.39 -0.55 8.40 9.12 2wamB1 ALA 107 HA -0.10 0.25 1.06 -0.75 4.34 4.79 2wamB1 ALA 107 HB3 -0.05 0.01 0.07 -0.04 1.41 1.39 2wamB1 LEU 108 H -0.43 0.73 0.37 -0.55 8.37 8.51 2wamB1 LEU 108 HA -0.20 0.41 1.08 -0.75 4.35 4.88 2wamB1 LEU 108 HB2 -1.44 -0.06 -0.10 -0.04 1.64 -0.00 2wamB1 LEU 108 HB3 -0.39 0.04 -0.04 -0.04 1.64 1.20 2wamB1 LEU 108 HG -0.20 0.10 -0.19 -0.04 1.64 1.31 2wamB1 LEU 108 HD13 -0.19 -0.09 -0.53 -0.04 0.93 0.07 2wamB1 LEU 108 HD23 -0.11 -0.00 -0.28 -0.04 0.89 0.46 2wamB1 ARG 109 H -0.09 0.40 0.22 -0.55 8.46 8.43 2wamB1 ARG 109 HA 0.05 0.27 0.58 -0.75 4.34 4.49 2wamB1 ARG 109 HB2 -0.01 -0.06 0.12 -0.04 1.90 1.91 2wamB1 ARG 109 HB3 0.03 -0.08 -0.06 -0.04 1.80 1.65 2wamB1 ARG 109 HG2 0.01 0.10 -0.22 -0.04 1.67 1.52 2wamB1 ARG 109 HG3 -0.03 -0.02 -0.33 -0.04 1.67 1.24 2wamB1 ARG 109 HD2 -0.01 -0.07 -0.04 -0.04 3.22 3.06 2wamB1 ARG 109 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.16 2wamB1 ASP 110 H 0.24 0.59 0.09 -0.55 8.40 8.77 2wamB1 ASP 110 HA 0.20 0.17 0.56 -0.75 4.63 4.80 2wamB1 ASP 110 HB2 0.05 0.19 0.22 -0.04 2.71 3.13 2wamB1 ASP 110 HB3 0.15 0.13 0.09 -0.04 2.70 3.03 2wamB1 SER 111 H 0.04 0.56 0.33 -0.55 8.46 8.85 2wamB1 SER 111 HA 0.03 0.15 0.28 -0.75 4.49 4.19 2wamB1 SER 111 HB2 0.02 0.00 0.11 -0.04 3.95 4.04 2wamB1 SER 111 HB3 0.01 -0.01 0.08 -0.04 3.93 3.97 2wamB1 ILE 112 H 0.03 -0.01 -0.27 -0.55 8.25 7.45 2wamB1 ILE 112 HA 0.02 0.27 0.93 -0.75 4.18 4.64 2wamB1 ILE 112 HB 0.01 0.04 0.19 -0.04 1.89 2.09 2wamB1 ILE 112 HG12 0.02 -0.13 0.01 -0.04 1.49 1.35 2wamB1 ILE 112 HG13 0.02 0.02 -0.09 -0.04 1.21 1.12 2wamB1 ILE 112 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 2wamB1 ILE 112 HD13 0.01 0.02 -0.00 -0.04 0.88 0.87 2wamB1 GLY 113 H 0.04 0.63 -0.32 -0.55 8.43 8.24 2wamB1 GLY 113 HA2 0.03 0.08 0.20 -0.51 4.01 3.81 2wamB1 GLY 113 HA3 0.02 0.05 0.20 -0.51 4.01 3.78 2wamB1 THR 114 H 0.06 -0.12 -0.32 -0.55 8.28 7.36 2wamB1 THR 114 HA 0.06 0.18 0.76 -0.75 4.39 4.63 2wamB1 THR 114 HB 0.09 -0.14 0.13 -0.04 4.32 4.35 2wamB1 THR 114 HG23 0.06 0.08 -0.01 -0.04 1.22 1.31 2wamB1 PRO 115 HA 0.03 0.37 0.75 -0.51 4.44 5.07 2wamB1 PRO 115 HB2 0.03 0.00 0.02 -0.04 2.28 2.29 2wamB1 PRO 115 HB3 -0.00 0.07 0.13 -0.04 2.02 2.18 2wamB1 PRO 115 HG2 0.02 0.00 -0.23 -0.04 2.03 1.79 2wamB1 PRO 115 HG3 0.02 0.06 0.05 -0.04 2.03 2.13 2wamB1 PRO 115 HD2 0.05 0.04 0.07 -0.04 3.68 3.80 2wamB1 PRO 115 HD3 0.04 0.23 0.36 -0.04 3.65 4.24 2wamB1 PHE 116 H -0.20 0.58 0.43 -0.55 8.34 8.60 2wamB1 PHE 116 HA 0.02 0.08 0.52 -0.75 4.62 4.49 2wamB1 PHE 116 HB2 0.02 0.10 0.23 -0.04 3.15 3.46 2wamB1 PHE 116 HB3 0.02 0.07 0.02 -0.04 3.06 3.13 2wamB1 PHE 116 HD2 0.02 0.16 -0.22 -0.04 7.28 7.20 2wamB1 PHE 116 HE2 0.01 -0.05 -0.28 -0.04 7.38 7.02 2wamB1 PHE 116 HZ 0.00 -0.02 -0.20 -0.04 7.32 7.06 2wamB1 LEU 117 H 0.20 0.76 0.41 -0.55 8.37 9.19 2wamB1 LEU 117 HA -0.05 0.35 1.19 -0.75 4.35 5.09 2wamB1 LEU 117 HB2 0.06 -0.05 0.15 -0.04 1.64 1.76 2wamB1 LEU 117 HB3 0.03 -0.06 0.02 -0.04 1.64 1.58 2wamB1 LEU 117 HG 0.02 -0.01 -0.16 -0.04 1.64 1.44 2wamB1 LEU 117 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 2wamB1 LEU 117 HD23 -0.03 0.02 -0.06 -0.04 0.89 0.77 2wamB1 LEU 118 H 0.06 0.70 0.33 -0.55 8.37 8.91 2wamB1 LEU 118 HA 0.16 0.30 1.01 -0.75 4.35 5.06 2wamB1 LEU 118 HB2 0.14 0.03 -0.13 -0.04 1.64 1.65 2wamB1 LEU 118 HB3 0.14 -0.04 0.06 -0.04 1.64 1.75 2wamB1 LEU 118 HG 0.20 -0.06 -0.45 -0.04 1.64 1.29 2wamB1 LEU 118 HD13 0.14 0.05 -0.11 -0.04 0.93 0.97 2wamB1 LEU 118 HD23 0.05 -0.02 -0.12 -0.04 0.89 0.77 2wamB1 LEU 119 H 0.12 0.69 0.30 -0.55 8.37 8.94 2wamB1 LEU 119 HA 0.08 0.28 1.08 -0.75 4.35 5.04 2wamB1 LEU 119 HB2 0.02 0.02 0.05 -0.04 1.64 1.69 2wamB1 LEU 119 HB3 0.10 -0.10 0.22 -0.04 1.64 1.82 2wamB1 LEU 119 HG 0.04 -0.03 -0.31 -0.04 1.64 1.30 2wamB1 LEU 119 HD13 -0.08 0.06 -0.14 -0.04 0.93 0.73 2wamB1 LEU 119 HD23 -0.10 -0.02 -0.12 -0.04 0.89 0.60 2wamB1 ALA 120 H 0.13 0.67 0.33 -0.55 8.40 8.98 2wamB1 ALA 120 HA 0.10 0.28 0.95 -0.75 4.34 4.92 2wamB1 ALA 120 HB3 0.17 -0.01 -0.08 -0.04 1.41 1.46 2wamB1 GLY 121 H 0.06 0.42 0.35 -0.55 8.43 8.71 2wamB1 GLY 121 HA2 0.06 -0.01 0.31 -0.51 4.01 3.85 2wamB1 GLY 121 HA3 0.04 0.23 0.90 -0.51 4.01 4.67 2wamB1 LEU 122 H -0.01 0.53 0.34 -0.55 8.37 8.68 2wamB1 LEU 122 HA -0.01 0.01 0.70 -0.75 4.35 4.31 2wamB1 LEU 122 HB2 -0.06 -0.04 0.02 -0.04 1.64 1.52 2wamB1 LEU 122 HB3 -0.04 0.16 -0.03 -0.04 1.64 1.69 2wamB1 LEU 122 HG -0.02 -0.07 0.14 -0.04 1.64 1.65 2wamB1 LEU 122 HD13 -0.07 0.02 -0.01 -0.04 0.93 0.82 2wamB1 LEU 122 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 2wamB1 GLU 123 H 0.00 0.86 0.35 -0.55 8.60 9.27 2wamB1 GLU 123 HA -0.12 -0.00 0.56 -0.75 4.29 3.97 2wamB1 GLU 123 HB2 0.02 -0.17 -0.15 -0.04 2.09 1.74 2wamB1 GLU 123 HB3 0.07 0.09 0.04 -0.04 1.99 2.14 2wamB1 GLU 123 HG2 0.15 0.36 -0.27 -0.04 2.34 2.54 2wamB1 GLU 123 HG3 -0.15 -0.23 0.02 -0.04 2.34 1.93 2wamB1 PRO 124 HA -0.07 0.05 0.37 -0.51 4.44 4.29 2wamB1 PRO 124 HB2 -0.01 0.15 0.00 -0.04 2.28 2.38 2wamB1 PRO 124 HB3 -0.30 0.00 0.05 -0.04 2.02 1.73 2wamB1 PRO 124 HG2 -0.14 -0.05 -0.01 -0.04 2.03 1.79 2wamB1 PRO 124 HG3 -1.18 0.02 -0.00 -0.04 2.03 0.83 2wamB1 PRO 124 HD2 -0.36 -0.09 0.19 -0.04 3.68 3.38 2wamB1 PRO 124 HD3 -0.58 0.25 0.17 -0.04 3.65 3.45 2wamB1 ASP 125 H 0.01 0.42 0.34 -0.55 8.40 8.62 2wamB1 ASP 125 HA 0.07 0.14 0.70 -0.75 4.63 4.78 2wamB1 ASP 125 HB2 -0.02 0.05 0.17 -0.04 2.71 2.87 2wamB1 ASP 125 HB3 -0.03 -0.02 0.07 -0.04 2.70 2.67 2wamB1 LEU 126 H 0.03 0.28 0.10 -0.55 8.37 8.23 2wamB1 LEU 126 HA -0.10 0.15 0.79 -0.75 4.35 4.44 2wamB1 LEU 126 HB2 0.02 0.09 0.05 -0.04 1.64 1.76 2wamB1 LEU 126 HB3 -0.00 -0.04 0.07 -0.04 1.64 1.62 2wamB1 LEU 126 HG -0.01 -0.03 -0.24 -0.04 1.64 1.31 2wamB1 LEU 126 HD13 0.01 0.04 -0.14 -0.04 0.93 0.81 2wamB1 LEU 126 HD23 -0.05 0.04 -0.24 -0.04 0.89 0.60 2wamB1 LYS 127 H -0.01 0.16 0.15 -0.55 8.42 8.16 2wamB1 LYS 127 HA 0.09 -0.01 0.37 -0.75 4.32 4.01 2wamB1 LYS 127 HB2 0.13 0.19 -0.15 -0.04 1.87 2.00 2wamB1 LYS 127 HB3 0.13 -0.11 0.15 -0.04 1.79 1.93 2wamB1 LYS 127 HG2 0.06 0.00 0.04 -0.04 1.46 1.52 2wamB1 LYS 127 HG3 0.05 -0.06 -0.06 -0.04 1.46 1.34 2wamB1 LYS 127 HD2 0.07 0.11 -0.09 -0.04 1.69 1.74 2wamB1 LYS 127 HD3 0.09 -0.00 -0.02 -0.04 1.68 1.71 2wamB1 LYS 127 HE2 0.05 -0.02 0.01 -0.04 2.99 3.00 2wamB1 LYS 127 HE3 0.04 -0.05 0.02 -0.04 2.99 2.95 2wamB1 TRP 128 H 0.22 0.17 -0.16 -0.55 7.97 7.66 2wamB1 TRP 128 HA 0.14 0.13 0.34 -0.75 4.62 4.48 2wamB1 TRP 128 HB2 0.04 -0.02 0.04 -0.04 3.23 3.24 2wamB1 TRP 128 HB3 0.06 0.01 -0.09 -0.04 3.23 3.16 2wamB1 TRP 128 HD1 -0.02 0.07 -0.36 -0.04 7.22 6.86 2wamB1 TRP 128 HE1 -0.06 0.69 -0.11 -0.04 10.20 10.67 2wamB1 TRP 128 HE3 -0.00 -0.02 -0.14 -0.04 7.59 7.38 2wamB1 TRP 128 HZ2 -0.04 0.11 -0.04 -0.04 7.44 7.43 2wamB1 TRP 128 HZ3 -0.06 -0.05 -0.32 -0.04 7.13 6.66 2wamB1 TRP 128 HH2 -0.10 0.35 -0.20 -0.04 7.19 7.19 2wamB1 GLU 129 H 0.24 0.08 -0.23 -0.55 8.60 8.13 2wamB1 GLU 129 HA 0.15 0.12 0.33 -0.75 4.29 4.14 2wamB1 GLU 129 HB2 0.11 -0.01 0.02 -0.04 2.09 2.17 2wamB1 GLU 129 HB3 0.10 0.08 -0.02 -0.04 1.99 2.11 2wamB1 GLU 129 HG2 0.18 -0.10 -0.02 -0.04 2.34 2.35 2wamB1 GLU 129 HG3 0.10 0.06 -0.01 -0.04 2.34 2.45 2wamB1 ARG 130 H 0.16 0.07 -0.16 -0.55 8.46 7.97 2wamB1 ARG 130 HA 0.10 0.10 0.53 -0.75 4.34 4.32 2wamB1 ARG 130 HB2 0.11 -0.06 0.09 -0.04 1.90 1.99 2wamB1 ARG 130 HB3 0.16 0.11 0.04 -0.04 1.80 2.08 2wamB1 ARG 130 HG2 0.13 0.03 -0.10 -0.04 1.67 1.70 2wamB1 ARG 130 HG3 0.09 -0.01 0.03 -0.04 1.67 1.75 2wamB1 ARG 130 HD2 0.07 -0.02 -0.02 -0.04 3.22 3.21 2wamB1 ARG 130 HD3 0.08 -0.02 -0.01 -0.04 3.22 3.23 2wamB1 PHE 131 H 0.31 0.54 -0.15 -0.55 8.34 8.49 2wamB1 PHE 131 HA 0.14 0.04 0.39 -0.75 4.62 4.44 2wamB1 PHE 131 HB2 0.08 0.07 0.06 -0.04 3.15 3.32 2wamB1 PHE 131 HB3 0.05 0.07 0.16 -0.04 3.06 3.29 2wamB1 PHE 131 HD2 -0.17 0.00 -0.04 -0.04 7.28 7.03 2wamB1 PHE 131 HE2 -0.92 -0.04 -0.13 -0.04 7.38 6.25 2wamB1 PHE 131 HZ -0.41 -0.01 -0.16 -0.04 7.32 6.70 2wamB1 ILE 132 H 0.08 0.65 -0.08 -0.55 8.25 8.35 2wamB1 ILE 132 HA -0.47 -0.00 0.34 -0.75 4.18 3.30 2wamB1 ILE 132 HB 0.00 0.07 0.11 -0.04 1.89 2.04 2wamB1 ILE 132 HG12 -0.23 -0.05 -0.02 -0.04 1.49 1.15 2wamB1 ILE 132 HG13 -0.10 -0.02 0.02 -0.04 1.21 1.07 2wamB1 ILE 132 HG23 -0.08 0.01 -0.18 -0.04 0.93 0.63 2wamB1 ILE 132 HD13 -0.06 -0.00 -0.19 -0.04 0.88 0.58 2wamB1 THR 133 H 0.01 0.54 -0.23 -0.55 8.28 8.05 2wamB1 THR 133 HA -0.06 0.04 0.45 -0.75 4.39 4.06 2wamB1 THR 133 HB 0.04 0.08 0.15 -0.04 4.32 4.55 2wamB1 THR 133 HG23 0.00 -0.01 -0.09 -0.04 1.22 1.08 2wamB1 ALA 134 H 0.02 0.43 -0.39 -0.55 8.40 7.92 2wamB1 ALA 134 HA 0.07 0.02 0.39 -0.75 4.34 4.06 2wamB1 ALA 134 HB3 0.26 0.03 0.06 -0.04 1.41 1.71 2wamB1 VAL 135 H -0.24 0.54 -0.07 -0.55 8.24 7.92 2wamB1 VAL 135 HA -0.11 0.01 0.36 -0.75 4.13 3.64 2wamB1 VAL 135 HB -0.43 0.08 0.07 -0.04 2.12 1.80 2wamB1 VAL 135 HG13 -0.26 -0.01 -0.17 -0.04 0.97 0.49 2wamB1 VAL 135 HG23 -0.81 0.05 -0.06 -0.04 0.95 0.08 2wamB1 ARG 136 H -0.18 0.54 -0.26 -0.55 8.46 8.01 2wamB1 ARG 136 HA -0.22 0.02 0.34 -0.75 4.34 3.73 2wamB1 ARG 136 HB2 -0.17 -0.01 0.03 -0.04 1.90 1.70 2wamB1 ARG 136 HB3 -0.15 0.09 0.11 -0.04 1.80 1.82 2wamB1 ARG 136 HG2 -0.15 0.00 -0.28 -0.04 1.67 1.21 2wamB1 ARG 136 HG3 -0.25 -0.02 -0.02 -0.04 1.67 1.33 2wamB1 ARG 136 HD2 -0.22 0.04 -0.06 -0.04 3.22 2.95 2wamB1 ARG 136 HD3 -0.09 -0.02 -0.12 -0.04 3.22 2.96 2wamB1 LEU 137 H -0.09 0.52 -0.17 -0.55 8.37 8.08 2wamB1 LEU 137 HA -0.06 0.03 0.37 -0.75 4.35 3.94 2wamB1 LEU 137 HB2 -0.03 0.03 0.11 -0.04 1.64 1.71 2wamB1 LEU 137 HB3 -0.02 0.09 0.14 -0.04 1.64 1.80 2wamB1 LEU 137 HG -0.01 -0.03 0.02 -0.04 1.64 1.58 2wamB1 LEU 137 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.87 2wamB1 LEU 137 HD23 0.02 -0.00 -0.27 -0.04 0.89 0.60 2wamB1 LEU 138 H -0.12 0.51 -0.21 -0.55 8.37 8.01 2wamB1 LEU 138 HA -0.10 0.02 0.41 -0.75 4.35 3.93 2wamB1 LEU 138 HB2 -0.17 0.09 0.10 -0.04 1.64 1.63 2wamB1 LEU 138 HB3 -0.17 -0.02 -0.08 -0.04 1.64 1.33 2wamB1 LEU 138 HG -0.37 0.08 -0.00 -0.04 1.64 1.30 2wamB1 LEU 138 HD13 -0.74 -0.03 -0.12 -0.04 0.93 0.00 2wamB1 LEU 138 HD23 -0.20 -0.01 -0.06 -0.04 0.89 0.58 2wamB1 ALA 139 H -0.13 0.58 -0.17 -0.55 8.40 8.14 2wamB1 ALA 139 HA -0.08 -0.00 0.35 -0.75 4.34 3.86 2wamB1 ALA 139 HB3 -0.16 0.01 0.04 -0.04 1.41 1.25 2wamB1 GLU 140 H -0.09 0.71 -0.13 -0.55 8.60 8.54 2wamB1 GLU 140 HA 0.03 0.05 0.52 -0.75 4.29 4.14 2wamB1 GLU 140 HB2 -0.01 0.05 0.15 -0.04 2.09 2.24 2wamB1 GLU 140 HB3 0.04 -0.04 0.03 -0.04 1.99 1.97 2wamB1 GLU 140 HG2 0.30 0.00 0.00 -0.04 2.34 2.61 2wamB1 GLU 140 HG3 -0.06 0.06 0.03 -0.04 2.34 2.33 2wamB1 ARG 141 H -0.04 0.63 -0.05 -0.55 8.46 8.45 2wamB1 ARG 141 HA -0.01 -0.01 0.41 -0.75 4.34 3.97 2wamB1 ARG 141 HB2 -0.04 0.08 0.10 -0.04 1.90 2.00 2wamB1 ARG 141 HB3 -0.02 -0.07 0.05 -0.04 1.80 1.72 2wamB1 ARG 141 HG2 -0.02 0.31 0.08 -0.04 1.67 2.00 2wamB1 ARG 141 HG3 -0.01 -0.10 -0.02 -0.04 1.67 1.50 2wamB1 ARG 141 HD2 0.00 -0.04 0.02 -0.04 3.22 3.16 2wamB1 ARG 141 HD3 -0.00 0.02 -0.00 -0.04 3.22 3.19 2wamB1 LEU 142 H -0.03 0.34 -0.49 -0.55 8.37 7.64 2wamB1 LEU 142 HA -0.02 0.12 0.70 -0.75 4.35 4.40 2wamB1 LEU 142 HB2 -0.04 0.01 0.03 -0.04 1.64 1.60 2wamB1 LEU 142 HB3 -0.02 -0.04 0.08 -0.04 1.64 1.61 2wamB1 LEU 142 HG -0.06 0.13 -0.06 -0.04 1.64 1.61 2wamB1 LEU 142 HD13 -0.07 -0.04 -0.10 -0.04 0.93 0.69 2wamB1 LEU 142 HD23 -0.05 0.01 -0.11 -0.04 0.89 0.70 2wamB1 GLY 143 H -0.00 0.35 -0.29 -0.55 8.43 7.94 2wamB1 GLY 143 HA2 0.02 0.04 0.29 -0.51 4.01 3.85 2wamB1 GLY 143 HA3 0.01 -0.00 0.32 -0.51 4.01 3.83 2wamB1 VAL 144 H -0.00 0.47 -0.02 -0.55 8.24 8.14 2wamB1 VAL 144 HA 0.02 0.20 0.32 -0.75 4.13 3.92 2wamB1 VAL 144 HB -0.05 -0.05 -0.04 -0.04 2.12 1.95 2wamB1 VAL 144 HG13 0.00 -0.02 -0.26 -0.04 0.97 0.65 2wamB1 VAL 144 HG23 -0.02 0.01 -0.07 -0.04 0.95 0.83 2wamB1 ARG 145 H 0.04 0.55 0.19 -0.55 8.46 8.69 2wamB1 ARG 145 HA 0.06 0.16 0.85 -0.75 4.34 4.66 2wamB1 ARG 145 HB2 0.03 -0.09 0.12 -0.04 1.90 1.93 2wamB1 ARG 145 HB3 0.03 -0.01 0.09 -0.04 1.80 1.88 2wamB1 ARG 145 HG2 0.04 0.20 -0.22 -0.04 1.67 1.64 2wamB1 ARG 145 HG3 0.04 -0.04 -0.25 -0.04 1.67 1.37 2wamB1 ARG 145 HD2 0.03 -0.09 -0.02 -0.04 3.22 3.09 2wamB1 ARG 145 HD3 0.03 0.06 -0.02 -0.04 3.22 3.25 2wamB1 GLN 146 H 0.04 0.22 0.12 -0.55 8.47 8.31 2wamB1 GLN 146 HA 0.04 0.26 0.80 -0.75 4.36 4.71 2wamB1 GLN 146 HB2 0.03 0.08 -0.29 -0.04 2.15 1.94 2wamB1 GLN 146 HB3 0.04 -0.06 0.01 -0.04 2.02 1.97 2wamB1 GLN 146 HG2 0.04 -0.05 -0.34 -0.04 2.40 2.01 2wamB1 GLN 146 HG3 0.03 -0.01 -0.10 -0.04 2.39 2.26 2wamB1 GLN 146 HE21 0.04 0.10 -0.03 -0.04 6.97 7.03 2wamB1 GLN 146 HE22 0.03 -0.07 -0.08 -0.04 7.69 7.53 2wamB1 THR 147 H 0.04 0.65 0.32 -0.55 8.28 8.73 2wamB1 THR 147 HA 0.07 0.25 1.15 -0.75 4.39 5.10 2wamB1 THR 147 HB 0.03 -0.03 0.10 -0.04 4.32 4.38 2wamB1 THR 147 HG23 0.09 -0.02 -0.19 -0.04 1.22 1.05 2wamB1 ILE 148 H 0.11 0.98 0.48 -0.55 8.25 9.27 2wamB1 ILE 148 HA -0.02 0.47 1.13 -0.75 4.18 5.01 2wamB1 ILE 148 HB 0.04 -0.07 0.14 -0.04 1.89 1.96 2wamB1 ILE 148 HG12 0.05 0.04 -0.27 -0.04 1.49 1.26 2wamB1 ILE 148 HG13 0.05 0.01 -0.30 -0.04 1.21 0.93 2wamB1 ILE 148 HG23 0.13 -0.01 -0.16 -0.04 0.93 0.85 2wamB1 ILE 148 HD13 0.06 0.00 -0.14 -0.04 0.88 0.75 2wamB1 GLY 149 H -0.17 0.51 0.52 -0.55 8.43 8.76 2wamB1 GLY 149 HA2 -1.21 0.18 0.95 -0.51 4.01 3.42 2wamB1 GLY 149 HA3 -0.48 -0.04 0.34 -0.51 4.01 3.32 2wamB1 LEU 150 H -0.21 0.43 0.40 -0.55 8.37 8.44 2wamB1 LEU 150 HA 0.05 0.26 1.13 -0.75 4.35 5.04 2wamB1 LEU 150 HB2 0.02 -0.10 0.18 -0.04 1.64 1.69 2wamB1 LEU 150 HB3 0.05 -0.01 0.07 -0.04 1.64 1.71 2wamB1 LEU 150 HG -0.03 0.16 -0.07 -0.04 1.64 1.65 2wamB1 LEU 150 HD13 0.04 -0.02 -0.10 -0.04 0.93 0.80 2wamB1 LEU 150 HD23 0.05 0.02 -0.27 -0.04 0.89 0.66 2wamB1 GLY 151 H 0.11 0.71 0.47 -0.55 8.43 9.18 2wamB1 GLY 151 HA2 0.13 0.08 0.80 -0.51 4.01 4.51 2wamB1 GLY 151 HA3 0.17 0.02 0.32 -0.51 4.01 4.01 2wamB1 THR 152 H 0.06 0.30 0.30 -0.55 8.28 8.39 2wamB1 THR 152 HA 0.07 0.25 0.84 -0.75 4.39 4.80 2wamB1 THR 152 HB -0.00 0.08 0.07 -0.04 4.32 4.43 2wamB1 THR 152 HG23 0.04 -0.01 -0.16 -0.04 1.22 1.05 2wamB1 VAL 153 H -0.03 0.61 0.22 -0.55 8.24 8.49 2wamB1 VAL 153 HA -0.21 0.10 0.58 -0.75 4.13 3.84 2wamB1 VAL 153 HB -0.27 0.03 -0.22 -0.04 2.12 1.61 2wamB1 VAL 153 HG13 -0.17 0.00 -0.21 -0.04 0.97 0.55 2wamB1 VAL 153 HG23 -0.49 0.06 -0.04 -0.04 0.95 0.45 2wamB1 PRO 154 HA -0.32 0.26 0.64 -0.51 4.44 4.51 2wamB1 PRO 154 HB2 -0.93 0.02 0.05 -0.04 2.28 1.37 2wamB1 PRO 154 HB3 -0.35 0.00 0.13 -0.04 2.02 1.76 2wamB1 PRO 154 HG2 -0.16 0.11 0.11 -0.04 2.03 2.05 2wamB1 PRO 154 HG3 -0.19 -0.04 0.09 -0.04 2.03 1.85 2wamB1 PRO 154 HD2 -0.23 0.16 0.15 -0.04 3.68 3.73 2wamB1 PRO 154 HD3 -0.20 0.05 0.11 -0.04 3.65 3.57 2wamB1 MET 155 H -0.33 0.60 0.30 -0.55 8.47 8.50 2wamB1 MET 155 HA -0.37 0.15 0.64 -0.75 4.52 4.18 2wamB1 MET 155 HB2 -0.09 -0.02 -0.16 -0.04 2.15 1.84 2wamB1 MET 155 HB3 -0.04 0.00 -0.06 -0.04 2.03 1.88 2wamB1 MET 155 HG2 -0.34 0.05 -0.80 -0.04 2.63 1.49 2wamB1 MET 155 HG3 -0.54 -0.01 -0.19 -0.04 2.56 1.78 2wamB1 MET 155 HE3 -0.02 -0.01 -0.10 -0.04 2.10 1.93 2wamB1 ALA 156 H 0.17 0.19 0.05 -0.55 8.40 8.27 2wamB1 ALA 156 HA 0.18 0.02 0.64 -0.75 4.34 4.44 2wamB1 ALA 156 HB3 0.23 0.02 0.16 -0.04 1.41 1.78 2wamB1 VAL 157 H -0.10 0.44 0.02 -0.55 8.24 8.05 2wamB1 VAL 157 HA 0.08 0.26 0.84 -0.75 4.13 4.55 2wamB1 VAL 157 HB 0.10 0.17 -0.01 -0.04 2.12 2.33 2wamB1 VAL 157 HG13 0.10 -0.03 -0.33 -0.04 0.97 0.67 2wamB1 VAL 157 HG23 -0.05 -0.00 -0.33 -0.04 0.95 0.53 2wamB1 PRO 158 HA 0.09 0.09 0.67 -0.51 4.44 4.79 2wamB1 PRO 158 HB2 -0.18 -0.20 -0.04 -0.04 2.28 1.81 2wamB1 PRO 158 HB3 -0.05 0.10 0.06 -0.04 2.02 2.09 2wamB1 PRO 158 HG2 -0.17 0.08 -0.07 -0.04 2.03 1.82 2wamB1 PRO 158 HG3 0.01 0.01 -0.56 -0.04 2.03 1.44 2wamB1 PRO 158 HD2 -0.19 0.15 0.15 -0.04 3.68 3.75 2wamB1 PRO 158 HD3 0.11 0.21 0.19 -0.04 3.65 4.11 2wamB1 HIS 159 H 0.15 0.14 0.16 -0.55 8.41 8.32 2wamB1 HIS 159 HA -0.10 0.23 0.66 -0.75 4.63 4.66 2wamB1 HIS 159 HB2 -0.00 0.02 0.14 -0.04 3.26 3.38 2wamB1 HIS 159 HB3 -0.28 -0.02 0.10 -0.04 3.20 2.95 2wamB1 HIS 159 HD2 0.08 0.02 -0.11 -0.04 6.97 6.92 2wamB1 HIS 159 HE1 0.05 0.00 -0.07 -0.04 7.75 7.69 2wamB1 THR 160 H -0.34 -0.05 -0.32 -0.55 8.28 7.03 2wamB1 THR 160 HA -0.23 0.17 0.56 -0.75 4.39 4.13 2wamB1 THR 160 HB -0.19 0.05 0.09 -0.04 4.32 4.23 2wamB1 THR 160 HG23 -0.57 -0.02 -0.06 -0.04 1.22 0.53 2wamB1 ARG 161 H -0.26 0.19 -0.43 -0.55 8.46 7.40 2wamB1 ARG 161 HA -0.26 0.20 0.82 -0.75 4.34 4.34 2wamB1 ARG 161 HB2 -1.08 0.02 -0.00 -0.04 1.90 0.79 2wamB1 ARG 161 HB3 -1.63 0.09 0.04 -0.04 1.80 0.26 2wamB1 ARG 161 HG2 -0.35 -0.20 -0.28 -0.04 1.67 0.80 2wamB1 ARG 161 HG3 -0.65 0.01 -0.01 -0.04 1.67 0.98 2wamB1 ARG 161 HD2 -0.14 0.03 0.02 -0.04 3.22 3.09 2wamB1 ARG 161 HD3 -0.19 0.21 0.03 -0.04 3.22 3.24 2wamB1 PRO 162 HA -0.01 -0.03 0.30 -0.51 4.44 4.19 2wamB1 PRO 162 HB2 0.14 0.06 -0.10 -0.04 2.28 2.33 2wamB1 PRO 162 HB3 0.04 0.02 0.05 -0.04 2.02 2.09 2wamB1 PRO 162 HG2 0.14 0.06 0.04 -0.04 2.03 2.22 2wamB1 PRO 162 HG3 0.03 0.03 0.06 -0.04 2.03 2.11 2wamB1 PRO 162 HD2 -0.07 0.10 0.12 -0.04 3.68 3.78 2wamB1 PRO 162 HD3 -0.08 0.13 0.18 -0.04 3.65 3.85 2wamB1 ILE 163 H 0.03 0.03 0.14 -0.55 8.25 7.90 2wamB1 ILE 163 HA 0.06 0.12 0.55 -0.75 4.18 4.16 2wamB1 ILE 163 HB 0.03 -0.06 0.15 -0.04 1.89 1.97 2wamB1 ILE 163 HG12 0.14 0.08 0.05 -0.04 1.49 1.72 2wamB1 ILE 163 HG13 0.08 0.02 0.03 -0.04 1.21 1.30 2wamB1 ILE 163 HG23 0.05 0.02 -0.13 -0.04 0.93 0.84 2wamB1 ILE 163 HD13 0.06 -0.04 -0.18 -0.04 0.88 0.68 2wamB1 THR 164 H 0.08 0.13 0.21 -0.55 8.28 8.15 2wamB1 THR 164 HA 0.01 0.24 0.85 -0.75 4.39 4.74 2wamB1 THR 164 HB -0.17 -0.05 0.05 -0.04 4.32 4.11 2wamB1 THR 164 HG23 0.10 0.05 -0.09 -0.04 1.22 1.24 2wamB1 MET 165 H -0.14 0.28 0.11 -0.55 8.47 8.17 2wamB1 MET 165 HA -0.18 0.16 0.87 -0.75 4.52 4.62 2wamB1 MET 165 HB2 0.05 0.03 -0.52 -0.04 2.15 1.67 2wamB1 MET 165 HB3 0.21 0.01 -0.09 -0.04 2.03 2.12 2wamB1 MET 165 HG2 0.12 0.03 -0.43 -0.04 2.63 2.30 2wamB1 MET 165 HG3 0.12 -0.03 -0.42 -0.04 2.56 2.19 2wamB1 MET 165 HE3 0.01 0.01 -0.35 -0.04 2.10 1.73 2wamB1 THR 166 H 0.16 0.51 0.24 -0.55 8.28 8.64 2wamB1 THR 166 HA 0.02 0.18 1.01 -0.75 4.39 4.84 2wamB1 THR 166 HB 0.01 0.05 -0.00 -0.04 4.32 4.33 2wamB1 THR 166 HG23 0.29 -0.00 -0.05 -0.04 1.22 1.42 2wamB1 ALA 167 H -0.26 0.19 0.16 -0.55 8.40 7.94 2wamB1 ALA 167 HA -0.43 0.30 1.14 -0.75 4.34 4.60 2wamB1 ALA 167 HB3 -0.88 0.01 0.01 -0.04 1.41 0.51 2wamB1 HIS 168 H -0.81 0.60 0.34 -0.55 8.41 7.99 2wamB1 HIS 168 HA -0.12 0.17 0.75 -0.75 4.63 4.68 2wamB1 HIS 168 HB2 -0.07 0.01 -0.06 -0.04 3.26 3.10 2wamB1 HIS 168 HB3 -0.09 0.06 -0.05 -0.04 3.20 3.08 2wamB1 HIS 168 HD2 -0.08 0.02 -0.44 -0.04 6.97 6.42 2wamB1 HIS 168 HE1 -0.01 -0.03 -0.20 -0.04 7.75 7.47 2wamB1 SER 169 H 0.01 0.35 0.17 -0.55 8.46 8.44 2wamB1 SER 169 HA -0.05 0.14 0.48 -0.75 4.49 4.31 2wamB1 SER 169 HB2 -0.16 0.11 0.11 -0.04 3.95 3.97 2wamB1 SER 169 HB3 -0.07 -0.02 -0.22 -0.04 3.93 3.59 2wamB1 ASN 170 H -0.00 0.40 0.25 -0.55 8.53 8.63 2wamB1 ASN 170 HA 0.02 0.18 0.87 -0.75 4.76 5.08 2wamB1 ASN 170 HB2 0.01 0.03 0.19 -0.04 2.88 3.07 2wamB1 ASN 170 HB3 0.02 -0.02 0.07 -0.04 2.79 2.83 2wamB1 ASN 170 HD21 0.01 0.28 -0.00 -0.04 7.03 7.27 2wamB1 ASN 170 HD22 -0.00 -0.01 0.04 -0.04 7.74 7.73 2wamB1 ASN 171 H -0.00 0.13 -0.15 -0.55 8.53 7.97 2wamB1 ASN 171 HA 0.01 0.18 0.80 -0.75 4.76 5.00 2wamB1 ASN 171 HB2 0.01 0.13 0.03 -0.04 2.88 3.01 2wamB1 ASN 171 HB3 0.01 0.03 0.15 -0.04 2.79 2.94 2wamB1 ASN 171 HD21 0.02 0.03 -0.03 -0.04 7.03 7.01 2wamB1 ASN 171 HD22 0.01 0.09 0.01 -0.04 7.74 7.81 2wamB1 ARG 172 H 0.01 0.25 -0.00 -0.55 8.46 8.17 2wamB1 ARG 172 HA 0.02 0.10 0.19 -0.75 4.34 3.90 2wamB1 ARG 172 HB2 0.02 -0.00 0.09 -0.04 1.90 1.97 2wamB1 ARG 172 HB3 0.02 0.05 -0.05 -0.04 1.80 1.78 2wamB1 ARG 172 HG2 0.03 0.05 0.01 -0.04 1.67 1.72 2wamB1 ARG 172 HG3 0.02 0.01 -0.03 -0.04 1.67 1.63 2wamB1 ARG 172 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 2wamB1 ARG 172 HD3 0.02 0.02 -0.00 -0.04 3.22 3.21 2wamB1 GLU 173 H 0.02 0.07 -0.36 -0.55 8.60 7.78 2wamB1 GLU 173 HA 0.03 0.09 0.40 -0.75 4.29 4.06 2wamB1 GLU 173 HB2 0.02 -0.05 0.06 -0.04 2.09 2.08 2wamB1 GLU 173 HB3 0.02 0.08 -0.08 -0.04 1.99 1.97 2wamB1 GLU 173 HG2 0.02 0.03 0.04 -0.04 2.34 2.39 2wamB1 GLU 173 HG3 0.02 -0.01 0.04 -0.04 2.34 2.35 2wamB1 LEU 174 H 0.03 0.47 -0.34 -0.55 8.37 7.99 2wamB1 LEU 174 HA 0.06 0.11 0.34 -0.75 4.35 4.11 2wamB1 LEU 174 HB2 0.02 0.18 0.10 -0.04 1.64 1.90 2wamB1 LEU 174 HB3 0.04 -0.01 0.03 -0.04 1.64 1.66 2wamB1 LEU 174 HG 0.03 -0.09 -0.01 -0.04 1.64 1.52 2wamB1 LEU 174 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.86 2wamB1 LEU 174 HD23 0.05 0.02 0.00 -0.04 0.89 0.92 2wamB1 ILE 175 H 0.08 0.34 -0.50 -0.55 8.25 7.63 2wamB1 ILE 175 HA 0.34 0.17 0.80 -0.75 4.18 4.73 2wamB1 ILE 175 HB 0.12 -0.04 0.09 -0.04 1.89 2.02 2wamB1 ILE 175 HG12 0.02 -0.01 -0.17 -0.04 1.49 1.29 2wamB1 ILE 175 HG13 0.07 0.16 -0.11 -0.04 1.21 1.29 2wamB1 ILE 175 HG23 -0.09 -0.01 -0.33 -0.04 0.93 0.46 2wamB1 ILE 175 HD13 -0.01 -0.02 -0.15 -0.04 0.88 0.65 2wamB1 SER 176 H 0.11 0.31 -0.15 -0.55 8.46 8.17 2wamB1 SER 176 HA 0.08 0.16 0.51 -0.75 4.49 4.48 2wamB1 SER 176 HB2 0.03 -0.02 0.11 -0.04 3.95 4.03 2wamB1 SER 176 HB3 0.04 0.01 0.13 -0.04 3.93 4.07 2wamB1 ASP 177 H 0.08 0.05 -0.34 -0.55 8.40 7.64 2wamB1 ASP 177 HA -0.10 0.12 0.56 -0.75 4.63 4.46 2wamB1 ASP 177 HB2 -0.27 -0.01 -0.02 -0.04 2.71 2.37 2wamB1 ASP 177 HB3 -0.38 -0.00 0.07 -0.04 2.70 2.35 2wamB1 PHE 178 H 0.19 0.32 -0.49 -0.55 8.34 7.80 2wamB1 PHE 178 HA 0.03 0.17 0.82 -0.75 4.62 4.88 2wamB1 PHE 178 HB2 0.04 0.17 0.05 -0.04 3.15 3.37 2wamB1 PHE 178 HB3 0.04 -0.09 0.04 -0.04 3.06 3.02 2wamB1 PHE 178 HD2 0.06 -0.01 -0.01 -0.04 7.28 7.28 2wamB1 PHE 178 HE2 0.12 0.03 -0.07 -0.04 7.38 7.42 2wamB1 PHE 178 HZ 0.01 -0.01 -0.10 -0.04 7.32 7.18 2wamB1 GLN 179 H 0.21 0.15 0.09 -0.55 8.47 8.36 2wamB1 GLN 179 HA 0.08 0.25 0.91 -0.75 4.36 4.84 2wamB1 GLN 179 HB2 0.08 -0.05 0.15 -0.04 2.15 2.29 2wamB1 GLN 179 HB3 0.04 0.02 0.01 -0.04 2.02 2.05 2wamB1 GLN 179 HG2 0.04 -0.02 -0.15 -0.04 2.40 2.22 2wamB1 GLN 179 HG3 0.02 -0.00 -0.05 -0.04 2.39 2.31 2wamB1 GLN 179 HE21 0.00 0.10 -0.22 -0.04 6.97 6.81 2wamB1 GLN 179 HE22 -0.02 0.03 -0.36 -0.04 7.69 7.30 2wamB1 PRO 180 HA 0.05 -0.03 0.37 -0.51 4.44 4.33 2wamB1 PRO 180 HB2 0.03 0.01 0.15 -0.04 2.28 2.43 2wamB1 PRO 180 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 2wamB1 PRO 180 HG2 0.04 0.03 0.08 -0.04 2.03 2.14 2wamB1 PRO 180 HG3 0.05 0.06 0.03 -0.04 2.03 2.14 2wamB1 PRO 180 HD2 0.05 0.09 0.17 -0.04 3.68 3.95 2wamB1 PRO 180 HD3 0.08 0.35 0.09 -0.04 3.65 4.13 2wamB1 SER 181 H 0.06 0.13 0.16 -0.55 8.46 8.27 2wamB1 SER 181 HA 0.06 0.21 0.81 -0.75 4.49 4.81 2wamB1 SER 181 HB2 0.16 -0.03 0.12 -0.04 3.95 4.17 2wamB1 SER 181 HB3 0.18 0.10 -0.18 -0.04 3.93 3.98 2wamB1 ILE 182 H 0.01 0.29 -0.31 -0.55 8.25 7.69 2wamB1 ILE 182 HA 0.00 0.11 0.85 -0.75 4.18 4.38 2wamB1 ILE 182 HB -0.07 -0.03 -0.02 -0.04 1.89 1.73 2wamB1 ILE 182 HG12 -0.06 0.27 -0.15 -0.04 1.49 1.51 2wamB1 ILE 182 HG13 -0.09 -0.16 -0.35 -0.04 1.21 0.58 2wamB1 ILE 182 HG23 -0.08 0.06 -0.06 -0.04 0.93 0.82 2wamB1 ILE 182 HD13 -0.44 -0.01 -0.06 -0.04 0.88 0.34 2wamB1 SER 183 H 0.00 0.09 0.05 -0.55 8.46 8.06 2wamB1 SER 183 HA -0.00 0.20 0.80 -0.75 4.49 4.74 2wamB1 SER 183 HB2 0.01 0.02 0.02 -0.04 3.95 3.95 2wamB1 SER 183 HB3 0.01 -0.10 0.16 -0.04 3.93 3.96 2wamB1 GLU 184 H 0.00 0.10 0.10 -0.55 8.60 8.25 2wamB1 GLU 184 HA -0.01 0.04 0.33 -0.75 4.29 3.90 2wamB1 GLU 184 HB2 0.00 -0.02 0.14 -0.04 2.09 2.18 2wamB1 GLU 184 HB3 0.00 -0.01 0.10 -0.04 1.99 2.04 2wamB1 GLU 184 HG2 -0.00 0.03 -0.13 -0.04 2.34 2.20 2wamB1 GLU 184 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 2wamB1 ILE 185 H -0.01 0.19 0.23 -0.55 8.25 8.12 2wamB1 ILE 185 HA 0.02 0.16 0.79 -0.75 4.18 4.39 2wamB1 ILE 185 HB 0.05 -0.01 0.02 -0.04 1.89 1.92 2wamB1 ILE 185 HG12 -0.01 0.14 -0.00 -0.04 1.49 1.57 2wamB1 ILE 185 HG13 0.02 -0.05 -0.18 -0.04 1.21 0.95 2wamB1 ILE 185 HG23 0.03 0.05 -0.23 -0.04 0.93 0.73 2wamB1 ILE 185 HD13 0.06 -0.00 -0.11 -0.04 0.88 0.79 2wamB1 GLN 186 H 0.03 0.21 0.12 -0.55 8.47 8.28 2wamB1 GLN 186 HA 0.01 0.16 0.88 -0.75 4.36 4.65 2wamB1 GLN 186 HB2 0.02 -0.01 0.11 -0.04 2.15 2.23 2wamB1 GLN 186 HB3 0.01 0.04 -0.02 -0.04 2.02 2.01 2wamB1 GLN 186 HG2 0.01 -0.07 -0.31 -0.04 2.40 1.98 2wamB1 GLN 186 HG3 0.01 0.00 -0.05 -0.04 2.39 2.31 2wamB1 GLN 186 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.88 2wamB1 GLN 186 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.60 2wamB1 VAL 187 H 0.03 0.20 0.08 -0.55 8.24 8.01 2wamB1 VAL 187 HA 0.08 0.24 0.97 -0.75 4.13 4.67 2wamB1 VAL 187 HB 0.16 0.06 0.03 -0.04 2.12 2.34 2wamB1 VAL 187 HG13 0.18 -0.01 -0.30 -0.04 0.97 0.80 2wamB1 VAL 187 HG23 0.07 0.01 -0.14 -0.04 0.95 0.85 2wamB1 PRO 188 HA 0.08 0.03 0.47 -0.51 4.44 4.51 2wamB1 PRO 188 HB2 0.31 0.06 -0.08 -0.04 2.28 2.53 2wamB1 PRO 188 HB3 0.14 0.06 0.09 -0.04 2.02 2.27 2wamB1 PRO 188 HG2 0.13 0.06 -0.06 -0.04 2.03 2.12 2wamB1 PRO 188 HG3 0.08 0.05 0.06 -0.04 2.03 2.19 2wamB1 PRO 188 HD2 0.18 0.06 0.09 -0.04 3.68 3.97 2wamB1 PRO 188 HD3 0.09 0.17 0.21 -0.04 3.65 4.08 2wamB1 GLY 189 H 0.10 0.10 0.16 -0.55 8.43 8.24 2wamB1 GLY 189 HA2 -0.04 0.07 0.55 -0.51 4.01 4.07 2wamB1 GLY 189 HA3 0.15 0.01 0.30 -0.51 4.01 3.95 2wamB1 SER 190 H -0.34 0.09 0.19 -0.55 8.46 7.86 2wamB1 SER 190 HA -0.35 0.33 0.72 -0.75 4.49 4.43 2wamB1 SER 190 HB2 -0.63 -0.04 0.14 -0.04 3.95 3.38 2wamB1 SER 190 HB3 -2.48 0.21 -0.02 -0.04 3.93 1.59 2wamB1 ALA 191 H -0.82 0.28 0.09 -0.55 8.40 7.41 2wamB1 ALA 191 HA -1.34 0.10 0.44 -0.75 4.34 2.79 2wamB1 ALA 191 HB3 -0.78 0.06 0.05 -0.04 1.41 0.70 2wamB1 SER 192 H -0.27 0.10 -0.12 -0.55 8.46 7.63 2wamB1 SER 192 HA -0.08 0.13 0.39 -0.75 4.49 4.17 2wamB1 SER 192 HB2 0.01 -0.03 0.09 -0.04 3.95 3.97 2wamB1 SER 192 HB3 0.16 0.08 -0.11 -0.04 3.93 4.02 2wamB1 ASN 193 H -0.22 0.03 -0.33 -0.55 8.53 7.46 2wamB1 ASN 193 HA 0.02 0.12 0.33 -0.75 4.76 4.47 2wamB1 ASN 193 HB2 -0.18 -0.15 0.13 -0.04 2.88 2.63 2wamB1 ASN 193 HB3 -0.07 0.08 -0.05 -0.04 2.79 2.71 2wamB1 ASN 193 HD21 0.12 0.04 -0.08 -0.04 7.03 7.08 2wamB1 ASN 193 HD22 -0.11 0.08 -0.03 -0.04 7.74 7.65 2wamB1 LEU 194 H -0.20 0.52 -0.09 -0.55 8.37 8.04 2wamB1 LEU 194 HA 0.06 0.05 0.40 -0.75 4.35 4.10 2wamB1 LEU 194 HB2 -0.05 0.05 0.08 -0.04 1.64 1.68 2wamB1 LEU 194 HB3 -0.16 0.06 0.04 -0.04 1.64 1.53 2wamB1 LEU 194 HG 0.09 -0.00 -0.12 -0.04 1.64 1.57 2wamB1 LEU 194 HD13 0.16 -0.00 0.01 -0.04 0.93 1.05 2wamB1 LEU 194 HD23 0.31 -0.01 -0.09 -0.04 0.89 1.06 2wamB1 LEU 195 H -0.18 0.52 -0.33 -0.55 8.37 7.83 2wamB1 LEU 195 HA -0.14 0.01 0.41 -0.75 4.35 3.87 2wamB1 LEU 195 HB2 -0.29 -0.00 0.06 -0.04 1.64 1.36 2wamB1 LEU 195 HB3 -0.32 0.08 0.15 -0.04 1.64 1.51 2wamB1 LEU 195 HG -0.38 0.04 -0.39 -0.04 1.64 0.87 2wamB1 LEU 195 HD13 -0.30 -0.01 -0.07 -0.04 0.93 0.50 2wamB1 LEU 195 HD23 -0.74 -0.01 -0.11 -0.04 0.89 -0.01 2wamB1 GLU 196 H -0.07 0.58 -0.13 -0.55 8.60 8.43 2wamB1 GLU 196 HA -0.00 0.03 0.31 -0.75 4.29 3.87 2wamB1 GLU 196 HB2 0.15 0.00 0.04 -0.04 2.09 2.23 2wamB1 GLU 196 HB3 0.09 0.15 0.12 -0.04 1.99 2.31 2wamB1 GLU 196 HG2 0.12 0.01 -0.33 -0.04 2.34 2.10 2wamB1 GLU 196 HG3 0.08 -0.03 -0.12 -0.04 2.34 2.24 2wamB1 TYR 197 H 0.14 0.53 -0.25 -0.55 8.29 8.16 2wamB1 TYR 197 HA 0.00 0.03 0.42 -0.75 4.56 4.26 2wamB1 TYR 197 HB2 -0.01 0.01 0.04 -0.04 3.06 3.06 2wamB1 TYR 197 HB3 -0.01 0.03 0.12 -0.04 2.98 3.08 2wamB1 TYR 197 HD2 0.00 -0.00 -0.06 -0.04 7.15 7.06 2wamB1 TYR 197 HE2 0.00 0.00 -0.05 -0.04 6.85 6.76 2wamB1 ARG 198 H 0.06 0.75 -0.01 -0.55 8.46 8.71 2wamB1 ARG 198 HA -0.11 -0.01 0.37 -0.75 4.34 3.83 2wamB1 ARG 198 HB2 -0.00 0.07 0.10 -0.04 1.90 2.03 2wamB1 ARG 198 HB3 0.07 -0.03 -0.06 -0.04 1.80 1.75 2wamB1 ARG 198 HG2 0.12 0.03 0.06 -0.04 1.67 1.84 2wamB1 ARG 198 HG3 0.06 -0.08 -0.07 -0.04 1.67 1.53 2wamB1 ARG 198 HD2 0.09 -0.00 -0.04 -0.04 3.22 3.23 2wamB1 ARG 198 HD3 0.05 0.01 -0.01 -0.04 3.22 3.23 2wamB1 MET 199 H -0.02 0.63 -0.25 -0.55 8.47 8.29 2wamB1 MET 199 HA 0.08 0.01 0.37 -0.75 4.52 4.23 2wamB1 MET 199 HB2 -0.08 0.30 0.06 -0.04 2.15 2.38 2wamB1 MET 199 HB3 -0.01 0.11 -0.02 -0.04 2.03 2.07 2wamB1 MET 199 HG2 -0.11 -0.04 -0.15 -0.04 2.63 2.29 2wamB1 MET 199 HG3 -0.07 -0.02 -0.14 -0.04 2.56 2.29 2wamB1 MET 199 HE3 -0.43 0.01 -0.12 -0.04 2.10 1.52 2wamB1 ALA 200 H -0.02 0.43 -0.24 -0.55 8.40 8.02 2wamB1 ALA 200 HA 0.01 0.22 0.56 -0.75 4.34 4.38 2wamB1 ALA 200 HB3 -0.04 0.00 0.12 -0.04 1.41 1.45 2wamB1 GLN 201 H -0.24 0.55 -0.08 -0.55 8.47 8.16 2wamB1 GLN 201 HA -0.22 -0.00 0.41 -0.75 4.36 3.79 2wamB1 GLN 201 HB2 -0.32 0.14 0.12 -0.04 2.15 2.05 2wamB1 GLN 201 HB3 -0.36 -0.06 0.07 -0.04 2.02 1.64 2wamB1 GLN 201 HG2 -0.38 -0.05 0.04 -0.04 2.40 1.97 2wamB1 GLN 201 HG3 -0.83 0.12 0.04 -0.04 2.39 1.68 2wamB1 GLN 201 HE21 0.03 -0.05 -0.03 -0.04 6.97 6.88 2wamB1 GLN 201 HE22 -0.13 -0.00 -0.02 -0.04 7.69 7.49 2wamB1 HIS 202 H 0.04 0.26 -0.81 -0.55 8.41 7.36 2wamB1 HIS 202 HA -0.05 0.15 0.84 -0.75 4.63 4.82 2wamB1 HIS 202 HB2 0.13 0.09 0.09 -0.04 3.26 3.53 2wamB1 HIS 202 HB3 0.03 -0.04 0.15 -0.04 3.20 3.30 2wamB1 HIS 202 HD2 -0.01 -0.01 0.00 -0.04 6.97 6.91 2wamB1 HIS 202 HE1 -0.01 -0.09 -0.06 -0.04 7.75 7.55 2wamB1 GLY 203 H -0.04 0.59 -0.26 -0.55 8.43 8.18 2wamB1 GLY 203 HA2 -0.06 -0.01 0.29 -0.51 4.01 3.72 2wamB1 GLY 203 HA3 -0.11 0.03 0.39 -0.51 4.01 3.81 2wamB1 HIS 204 H 0.07 0.37 -0.18 -0.55 8.41 8.13 2wamB1 HIS 204 HA 0.00 0.14 0.67 -0.75 4.63 4.68 2wamB1 HIS 204 HB2 -0.01 -0.02 -0.16 -0.04 3.26 3.03 2wamB1 HIS 204 HB3 -0.01 0.00 -0.14 -0.04 3.20 3.01 2wamB1 HIS 204 HD2 0.03 0.03 -0.02 -0.04 6.97 6.97 2wamB1 HIS 204 HE1 -0.02 -0.01 -0.06 -0.04 7.75 7.62 2wamB1 GLU 205 H 0.08 0.26 0.13 -0.55 8.60 8.52 2wamB1 GLU 205 HA 0.03 0.00 0.60 -0.75 4.29 4.16 2wamB1 GLU 205 HB2 0.03 0.04 0.17 -0.04 2.09 2.29 2wamB1 GLU 205 HB3 0.04 0.17 0.31 -0.04 1.99 2.47 2wamB1 GLU 205 HG2 0.02 -0.03 -0.17 -0.04 2.34 2.11 2wamB1 GLU 205 HG3 0.02 -0.08 0.03 -0.04 2.34 2.26 2wamB1 VAL 206 H 0.02 0.11 0.26 -0.55 8.24 8.08 2wamB1 VAL 206 HA 0.02 0.29 1.14 -0.75 4.13 4.82 2wamB1 VAL 206 HB 0.04 -0.01 0.06 -0.04 2.12 2.17 2wamB1 VAL 206 HG13 0.04 0.09 -0.28 -0.04 0.97 0.78 2wamB1 VAL 206 HG23 0.03 -0.01 -0.06 -0.04 0.95 0.88 2wamB1 VAL 207 H -0.04 0.83 0.45 -0.55 8.24 8.94 2wamB1 VAL 207 HA -0.20 0.13 0.64 -0.75 4.13 3.94 2wamB1 VAL 207 HB -0.14 -0.01 0.15 -0.04 2.12 2.08 2wamB1 VAL 207 HG13 -0.04 -0.01 -0.11 -0.04 0.97 0.77 2wamB1 VAL 207 HG23 -0.68 0.02 -0.09 -0.04 0.95 0.16 2wamB1 GLY 208 H -0.71 0.75 0.39 -0.55 8.43 8.31 2wamB1 GLY 208 HA2 -0.42 0.17 0.96 -0.51 4.01 4.21 2wamB1 GLY 208 HA3 -0.54 -0.06 0.32 -0.51 4.01 3.22 2wamB1 PHE 209 H -0.12 0.65 0.31 -0.55 8.34 8.62 2wamB1 PHE 209 HA -0.22 0.26 1.02 -0.75 4.62 4.92 2wamB1 PHE 209 HB2 -0.06 -0.03 0.14 -0.04 3.15 3.15 2wamB1 PHE 209 HB3 -0.06 0.00 -0.06 -0.04 3.06 2.90 2wamB1 PHE 209 HD2 -0.22 0.01 -0.13 -0.04 7.28 6.91 2wamB1 PHE 209 HE2 -0.09 0.01 -0.13 -0.04 7.38 7.12 2wamB1 PHE 209 HZ -0.00 0.07 -0.07 -0.04 7.32 7.28 2wamB1 THR 210 H 0.16 0.81 0.21 -0.55 8.28 8.91 2wamB1 THR 210 HA 0.20 0.17 0.89 -0.75 4.39 4.89 2wamB1 THR 210 HB 0.38 0.00 0.09 -0.04 4.32 4.75 2wamB1 THR 210 HG23 0.27 -0.01 -0.43 -0.04 1.22 1.01 2wamB1 VAL 211 H 0.15 0.61 0.26 -0.55 8.24 8.71 2wamB1 VAL 211 HA 0.14 0.14 0.60 -0.75 4.13 4.25 2wamB1 VAL 211 HB 0.08 -0.01 0.03 -0.04 2.12 2.18 2wamB1 VAL 211 HG13 0.07 0.03 0.02 -0.04 0.97 1.06 2wamB1 VAL 211 HG23 0.07 0.05 -0.02 -0.04 0.95 1.01 2wamB1 HIS 212 H 0.16 0.72 0.33 -0.55 8.41 9.08 2wamB1 HIS 212 HA -0.01 0.23 0.73 -0.75 4.63 4.83 2wamB1 HIS 212 HB2 0.04 -0.03 0.09 -0.04 3.26 3.33 2wamB1 HIS 212 HB3 -0.00 -0.05 -0.10 -0.04 3.20 3.01 2wamB1 HIS 212 HD2 0.13 0.04 -0.48 -0.04 6.97 6.62 2wamB1 HIS 212 HE1 0.08 0.03 -0.12 -0.04 7.75 7.69 2wamB1 VAL 213 H -0.09 0.55 0.27 -0.55 8.24 8.42 2wamB1 VAL 213 HA -0.10 0.23 0.86 -0.75 4.13 4.36 2wamB1 VAL 213 HB -0.15 -0.09 -0.12 -0.04 2.12 1.71 2wamB1 VAL 213 HG13 -0.24 0.04 -0.29 -0.04 0.97 0.43 2wamB1 VAL 213 HG23 0.00 0.06 -0.30 -0.04 0.95 0.67 2wamB1 PRO 214 HA -0.35 0.19 0.59 -0.51 4.44 4.37 2wamB1 PRO 214 HB2 -1.02 -0.13 0.02 -0.04 2.28 1.12 2wamB1 PRO 214 HB3 -0.72 0.17 0.15 -0.04 2.02 1.58 2wamB1 PRO 214 HG2 -0.48 -0.04 -0.07 -0.04 2.03 1.41 2wamB1 PRO 214 HG3 -0.25 0.20 -0.46 -0.04 2.03 1.48 2wamB1 PRO 214 HD2 -0.59 0.03 0.14 -0.04 3.68 3.23 2wamB1 PRO 214 HD3 -0.22 0.28 0.13 -0.04 3.65 3.81 2wamB1 HIS 215 H -0.50 0.36 0.36 -0.55 8.41 8.09 2wamB1 HIS 215 HA -0.30 0.07 0.38 -0.75 4.63 4.03 2wamB1 HIS 215 HB2 -0.17 0.02 0.07 -0.04 3.26 3.15 2wamB1 HIS 215 HB3 -0.44 0.02 -0.02 -0.04 3.20 2.71 2wamB1 HIS 215 HD2 0.11 0.00 -0.36 -0.04 6.97 6.68 2wamB1 HIS 215 HE1 0.12 0.03 -0.01 -0.04 7.75 7.85 2wamB1 TYR 216 H -0.54 0.12 -0.24 -0.55 8.29 7.08 2wamB1 TYR 216 HA 0.05 0.17 0.63 -0.75 4.56 4.66 2wamB1 TYR 216 HB2 -0.03 0.04 0.15 -0.04 3.06 3.17 2wamB1 TYR 216 HB3 0.03 0.02 0.05 -0.04 2.98 3.04 2wamB1 TYR 216 HD2 -0.29 0.00 -0.08 -0.04 7.15 6.75 2wamB1 TYR 216 HE2 -0.19 0.06 -0.03 -0.04 6.85 6.65 2wamB1 LEU 217 H -0.40 0.46 -0.58 -0.55 8.37 7.29 2wamB1 LEU 217 HA -0.17 0.20 0.80 -0.75 4.35 4.43 2wamB1 LEU 217 HB2 -0.54 0.16 -0.02 -0.04 1.64 1.20 2wamB1 LEU 217 HB3 -0.36 -0.02 0.11 -0.04 1.64 1.33 2wamB1 LEU 217 HG -0.91 -0.10 -0.26 -0.04 1.64 0.33 2wamB1 LEU 217 HD13 -0.87 0.00 -0.01 -0.04 0.93 0.01 2wamB1 LEU 217 HD23 -0.16 0.05 -0.06 -0.04 0.89 0.68 2wamB1 THR 218 H -0.13 0.35 -0.21 -0.55 8.28 7.75 2wamB1 THR 218 HA -0.16 -0.07 0.36 -0.75 4.39 3.76 2wamB1 THR 218 HB -0.05 0.05 0.09 -0.04 4.32 4.37 2wamB1 THR 218 HG23 -0.07 -0.01 -0.04 -0.04 1.22 1.06 2wamB1 GLN 219 H -0.09 0.12 -0.42 -0.55 8.47 7.54 2wamB1 GLN 219 HA -0.05 0.21 0.75 -0.75 4.36 4.51 2wamB1 GLN 219 HB2 0.01 0.02 0.03 -0.04 2.15 2.17 2wamB1 GLN 219 HB3 0.06 0.04 0.12 -0.04 2.02 2.19 2wamB1 GLN 219 HG2 0.00 0.04 -0.36 -0.04 2.40 2.04 2wamB1 GLN 219 HG3 -0.01 -0.03 -0.11 -0.04 2.39 2.20 2wamB1 GLN 219 HE21 0.02 0.04 -0.02 -0.04 6.97 6.96 2wamB1 GLN 219 HE22 0.01 -0.01 -0.07 -0.04 7.69 7.58 2wamB1 THR 220 H -0.28 0.39 -0.28 -0.55 8.28 7.56 2wamB1 THR 220 HA 0.00 0.17 0.68 -0.75 4.39 4.49 2wamB1 THR 220 HB -0.02 0.06 0.01 -0.04 4.32 4.33 2wamB1 THR 220 HG23 -0.00 0.00 -0.12 -0.04 1.22 1.06 2wamB1 ASP 221 H 0.07 0.13 0.06 -0.55 8.40 8.12 2wamB1 ASP 221 HA 0.05 0.14 0.43 -0.75 4.63 4.50 2wamB1 ASP 221 HB2 0.06 -0.00 0.15 -0.04 2.71 2.88 2wamB1 ASP 221 HB3 0.05 -0.00 -0.03 -0.04 2.70 2.68 2wamB1 TYR 222 H 0.05 0.62 0.20 -0.55 8.29 8.61 2wamB1 TYR 222 HA -0.06 0.21 0.86 -0.75 4.56 4.82 2wamB1 TYR 222 HB2 -0.13 0.12 -0.02 -0.04 3.06 2.99 2wamB1 TYR 222 HB3 -0.10 -0.04 0.27 -0.04 2.98 3.07 2wamB1 TYR 222 HD2 -0.08 0.03 0.07 -0.04 7.15 7.13 2wamB1 TYR 222 HE2 -0.04 0.06 0.01 -0.04 6.85 6.84 2wamB1 PRO 223 HA -0.08 0.03 0.28 -0.51 4.44 4.16 2wamB1 PRO 223 HB2 -0.16 0.00 -0.05 -0.04 2.28 2.03 2wamB1 PRO 223 HB3 -0.10 0.05 0.00 -0.04 2.02 1.93 2wamB1 PRO 223 HG2 -0.07 0.17 -0.17 -0.04 2.03 1.91 2wamB1 PRO 223 HG3 -0.04 0.03 -0.06 -0.04 2.03 1.93 2wamB1 PRO 223 HD2 -0.14 0.16 0.08 -0.04 3.68 3.74 2wamB1 PRO 223 HD3 -0.02 0.14 -0.61 -0.04 3.65 3.11 2wamB1 ALA 224 H -0.60 0.16 -0.34 -0.55 8.40 7.07 2wamB1 ALA 224 HA -0.20 0.04 0.38 -0.75 4.34 3.80 2wamB1 ALA 224 HB3 -0.49 0.04 0.03 -0.04 1.41 0.94 2wamB1 ALA 225 H -0.15 0.42 -0.11 -0.55 8.40 8.01 2wamB1 ALA 225 HA 0.05 0.08 0.42 -0.75 4.34 4.13 2wamB1 ALA 225 HB3 0.14 0.03 0.05 -0.04 1.41 1.59 2wamB1 ALA 226 H -0.04 0.19 -0.20 -0.55 8.40 7.80 2wamB1 ALA 226 HA -0.00 0.05 0.45 -0.75 4.34 4.09 2wamB1 ALA 226 HB3 -0.03 0.03 0.01 -0.04 1.41 1.38 2wamB1 GLN 227 H -0.10 0.56 -0.10 -0.55 8.47 8.29 2wamB1 GLN 227 HA -0.10 -0.03 0.36 -0.75 4.36 3.84 2wamB1 GLN 227 HB2 -0.13 -0.00 0.02 -0.04 2.15 2.00 2wamB1 GLN 227 HB3 -0.10 0.16 0.14 -0.04 2.02 2.17 2wamB1 GLN 227 HG2 -0.08 0.02 -0.14 -0.04 2.40 2.16 2wamB1 GLN 227 HG3 -0.11 -0.05 -0.02 -0.04 2.39 2.17 2wamB1 GLN 227 HE21 -0.06 0.01 -0.03 -0.04 6.97 6.85 2wamB1 GLN 227 HE22 -0.06 0.01 -0.05 -0.04 7.69 7.55 2wamB1 ALA 228 H -0.05 0.64 -0.10 -0.55 8.40 8.34 2wamB1 ALA 228 HA -0.05 -0.00 0.37 -0.75 4.34 3.90 2wamB1 ALA 228 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 2wamB1 LEU 229 H -0.02 0.49 -0.17 -0.55 8.37 8.12 2wamB1 LEU 229 HA -0.07 0.02 0.35 -0.75 4.35 3.89 2wamB1 LEU 229 HB2 0.00 0.10 0.19 -0.04 1.64 1.88 2wamB1 LEU 229 HB3 0.01 -0.04 -0.00 -0.04 1.64 1.57 2wamB1 LEU 229 HG 0.03 0.09 0.05 -0.04 1.64 1.78 2wamB1 LEU 229 HD13 0.04 -0.03 -0.13 -0.04 0.93 0.78 2wamB1 LEU 229 HD23 0.09 -0.00 0.05 -0.04 0.89 0.99 2wamB1 LEU 230 H -0.04 0.71 0.00 -0.55 8.37 8.50 2wamB1 LEU 230 HA -0.04 -0.00 0.32 -0.75 4.35 3.87 2wamB1 LEU 230 HB2 -0.04 0.06 0.09 -0.04 1.64 1.71 2wamB1 LEU 230 HB3 -0.01 -0.05 -0.04 -0.04 1.64 1.50 2wamB1 LEU 230 HG 0.00 0.07 0.04 -0.04 1.64 1.71 2wamB1 LEU 230 HD13 0.08 0.03 -0.03 -0.04 0.93 0.96 2wamB1 LEU 230 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 2wamB1 GLU 231 H -0.07 0.82 -0.15 -0.55 8.60 8.65 2wamB1 GLU 231 HA -0.07 -0.03 0.48 -0.75 4.29 3.92 2wamB1 GLU 231 HB2 -0.07 0.17 0.15 -0.04 2.09 2.29 2wamB1 GLU 231 HB3 -0.08 -0.02 -0.04 -0.04 1.99 1.82 2wamB1 GLU 231 HG2 -0.05 -0.04 0.04 -0.04 2.34 2.25 2wamB1 GLU 231 HG3 -0.06 -0.05 0.02 -0.04 2.34 2.21 2wamB1 GLN 232 H -0.17 0.56 -0.21 -0.55 8.47 8.11 2wamB1 GLN 232 HA -0.22 0.01 0.42 -0.75 4.36 3.81 2wamB1 GLN 232 HB2 -0.31 0.07 0.10 -0.04 2.15 1.97 2wamB1 GLN 232 HB3 -0.62 0.11 0.10 -0.04 2.02 1.57 2wamB1 GLN 232 HG2 -1.22 -0.04 -0.07 -0.04 2.40 1.04 2wamB1 GLN 232 HG3 -1.86 -0.02 -0.09 -0.04 2.39 0.38 2wamB1 GLN 232 HE21 0.05 0.00 0.00 -0.04 6.97 6.98 2wamB1 GLN 232 HE22 -0.07 -0.01 0.04 -0.04 7.69 7.61 2wamB1 VAL 233 H -0.16 0.42 -0.22 -0.55 8.24 7.72 2wamB1 VAL 233 HA -0.04 0.03 0.44 -0.75 4.13 3.80 2wamB1 VAL 233 HB -0.07 0.08 0.12 -0.04 2.12 2.21 2wamB1 VAL 233 HG13 -0.10 -0.01 -0.22 -0.04 0.97 0.60 2wamB1 VAL 233 HG23 0.00 0.03 -0.12 -0.04 0.95 0.83 2wamB1 ALA 234 H -0.10 0.67 -0.05 -0.55 8.40 8.37 2wamB1 ALA 234 HA -0.11 -0.07 0.38 -0.75 4.34 3.79 2wamB1 ALA 234 HB3 -0.07 0.05 0.17 -0.04 1.41 1.52 2wamB1 LYS 235 H -0.09 0.42 -0.30 -0.55 8.42 7.90 2wamB1 LYS 235 HA -0.04 -0.00 0.34 -0.75 4.32 3.87 2wamB1 LYS 235 HB2 -0.07 0.04 0.12 -0.04 1.87 1.93 2wamB1 LYS 235 HB3 -0.07 0.11 0.15 -0.04 1.79 1.94 2wamB1 LYS 235 HG2 -0.01 0.02 -0.14 -0.04 1.46 1.30 2wamB1 LYS 235 HG3 -0.03 -0.05 0.03 -0.04 1.46 1.38 2wamB1 LYS 235 HD2 -0.04 0.01 -0.02 -0.04 1.69 1.60 2wamB1 LYS 235 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.55 2wamB1 LYS 235 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.86 2wamB1 LYS 235 HE3 -0.07 0.07 -0.03 -0.04 2.99 2.91 2wamB1 THR 236 H -0.03 0.48 -0.10 -0.55 8.28 8.09 2wamB1 THR 236 HA 0.06 0.05 0.33 -0.75 4.39 4.07 2wamB1 THR 236 HB 0.14 0.02 0.09 -0.04 4.32 4.53 2wamB1 THR 236 HG23 0.14 -0.02 -0.08 -0.04 1.22 1.21 2wamB1 GLY 237 H -0.02 0.55 -0.17 -0.55 8.43 8.25 2wamB1 GLY 237 HA2 0.00 0.12 0.58 -0.51 4.01 4.20 2wamB1 GLY 237 HA3 -0.04 -0.04 0.22 -0.51 4.01 3.64 2wamB1 SER 238 H -0.02 0.31 -0.36 -0.55 8.46 7.84 2wamB1 SER 238 HA -0.02 0.05 0.30 -0.75 4.49 4.06 2wamB1 SER 238 HB2 -0.01 0.20 0.14 -0.04 3.95 4.24 2wamB1 SER 238 HB3 -0.01 -0.11 0.18 -0.04 3.93 3.95 2wamB1 LEU 239 H -0.08 0.47 0.06 -0.55 8.37 8.28 2wamB1 LEU 239 HA -0.06 0.13 0.83 -0.75 4.35 4.50 2wamB1 LEU 239 HB2 -0.23 -0.05 -0.11 -0.04 1.64 1.21 2wamB1 LEU 239 HB3 -0.27 -0.07 -0.09 -0.04 1.64 1.16 2wamB1 LEU 239 HG -0.17 0.06 -0.53 -0.04 1.64 0.97 2wamB1 LEU 239 HD13 -0.75 -0.02 -0.17 -0.04 0.93 -0.04 2wamB1 LEU 239 HD23 -0.10 0.04 -0.12 -0.04 0.89 0.67 2wamB1 GLN 240 H -0.03 0.10 0.11 -0.55 8.47 8.11 2wamB1 GLN 240 HA -0.03 0.22 0.97 -0.75 4.36 4.76 2wamB1 GLN 240 HB2 0.00 -0.14 0.17 -0.04 2.15 2.14 2wamB1 GLN 240 HB3 -0.00 0.01 -0.01 -0.04 2.02 1.98 2wamB1 GLN 240 HG2 -0.01 0.04 -0.03 -0.04 2.40 2.35 2wamB1 GLN 240 HG3 -0.02 0.06 -0.26 -0.04 2.39 2.14 2wamB1 GLN 240 HE21 0.00 0.04 -0.06 -0.04 6.97 6.91 2wamB1 GLN 240 HE22 0.00 -0.03 -0.05 -0.04 7.69 7.57 2wamB1 LEU 241 H -0.02 0.25 0.06 -0.55 8.37 8.11 2wamB1 LEU 241 HA 0.03 0.25 0.86 -0.75 4.35 4.73 2wamB1 LEU 241 HB2 -0.01 -0.02 0.02 -0.04 1.64 1.59 2wamB1 LEU 241 HB3 0.05 0.04 -0.14 -0.04 1.64 1.55 2wamB1 LEU 241 HG -0.10 -0.04 -0.34 -0.04 1.64 1.12 2wamB1 LEU 241 HD13 -0.08 0.04 -0.11 -0.04 0.93 0.74 2wamB1 LEU 241 HD23 -0.09 0.04 -0.23 -0.04 0.89 0.57 2wamB1 PRO 242 HA 0.04 -0.00 0.44 -0.51 4.44 4.41 2wamB1 PRO 242 HB2 0.04 -0.03 0.18 -0.04 2.28 2.43 2wamB1 PRO 242 HB3 0.02 0.06 0.15 -0.04 2.02 2.21 2wamB1 PRO 242 HG2 0.02 -0.01 0.09 -0.04 2.03 2.10 2wamB1 PRO 242 HG3 0.01 0.26 0.11 -0.04 2.03 2.37 2wamB1 PRO 242 HD2 0.05 0.11 0.24 -0.04 3.68 4.04 2wamB1 PRO 242 HD3 0.03 0.16 0.22 -0.04 3.65 4.02 2wamB1 LEU 243 H 0.03 0.24 0.29 -0.55 8.37 8.38 2wamB1 LEU 243 HA 0.10 0.20 0.45 -0.75 4.35 4.35 2wamB1 LEU 243 HB2 -0.02 0.05 0.09 -0.04 1.64 1.72 2wamB1 LEU 243 HB3 -0.08 -0.11 0.09 -0.04 1.64 1.50 2wamB1 LEU 243 HG 0.00 0.33 -0.08 -0.04 1.64 1.86 2wamB1 LEU 243 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.75 2wamB1 LEU 243 HD23 0.03 0.00 -0.29 -0.04 0.89 0.59 2wamB1 ALA 244 H 0.03 0.18 -0.14 -0.55 8.40 7.93 2wamB1 ALA 244 HA -0.02 0.05 0.16 -0.75 4.34 3.77 2wamB1 ALA 244 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 2wamB1 VAL 245 H 0.08 0.20 -0.20 -0.55 8.24 7.78 2wamB1 VAL 245 HA 0.02 0.09 0.43 -0.75 4.13 3.90 2wamB1 VAL 245 HB 0.22 0.06 0.02 -0.04 2.12 2.38 2wamB1 VAL 245 HG13 0.06 0.01 -0.10 -0.04 0.97 0.89 2wamB1 VAL 245 HG23 0.05 0.02 0.00 -0.04 0.95 0.98 2wamB1 LEU 246 H -0.15 0.21 -0.18 -0.55 8.37 7.70 2wamB1 LEU 246 HA -0.16 0.05 0.50 -0.75 4.35 3.99 2wamB1 LEU 246 HB2 -1.08 0.03 0.07 -0.04 1.64 0.61 2wamB1 LEU 246 HB3 -0.38 0.15 0.13 -0.04 1.64 1.50 2wamB1 LEU 246 HG -0.21 -0.04 -0.17 -0.04 1.64 1.19 2wamB1 LEU 246 HD13 -0.15 -0.01 -0.02 -0.04 0.93 0.71 2wamB1 LEU 246 HD23 -0.32 0.00 -0.14 -0.04 0.89 0.39 2wamB1 ALA 247 H -0.11 0.59 -0.05 -0.55 8.40 8.28 2wamB1 ALA 247 HA -0.10 -0.01 0.39 -0.75 4.34 3.87 2wamB1 ALA 247 HB3 -0.06 0.03 0.03 -0.04 1.41 1.37 2wamB1 GLU 248 H -0.04 0.65 -0.17 -0.55 8.60 8.50 2wamB1 GLU 248 HA -0.03 0.00 0.41 -0.75 4.29 3.92 2wamB1 GLU 248 HB2 -0.02 0.04 0.14 -0.04 2.09 2.21 2wamB1 GLU 248 HB3 -0.02 0.14 0.21 -0.04 1.99 2.28 2wamB1 GLU 248 HG2 -0.01 -0.02 -0.22 -0.04 2.34 2.04 2wamB1 GLU 248 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.27 2wamB1 ALA 249 H -0.04 0.57 -0.14 -0.55 8.40 8.24 2wamB1 ALA 249 HA -0.03 -0.00 0.39 -0.75 4.34 3.95 2wamB1 ALA 249 HB3 -0.04 0.02 0.12 -0.04 1.41 1.47 2wamB1 ALA 250 H -0.09 0.68 -0.23 -0.55 8.40 8.22 2wamB1 ALA 250 HA -0.16 -0.09 0.48 -0.75 4.34 3.83 2wamB1 ALA 250 HB3 -0.16 0.02 -0.01 -0.04 1.41 1.21 2wamB1 ALA 251 H -0.06 0.71 -0.02 -0.55 8.40 8.48 2wamB1 ALA 251 HA -0.04 -0.01 0.46 -0.75 4.34 4.00 2wamB1 ALA 251 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 2wamB1 GLU 252 H -0.03 0.54 -0.14 -0.55 8.60 8.43 2wamB1 GLU 252 HA -0.01 0.02 0.50 -0.75 4.29 4.04 2wamB1 GLU 252 HB2 -0.02 0.07 0.11 -0.04 2.09 2.21 2wamB1 GLU 252 HB3 -0.02 0.14 0.17 -0.04 1.99 2.24 2wamB1 GLU 252 HG2 -0.01 -0.02 -0.15 -0.04 2.34 2.13 2wamB1 GLU 252 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.31 2wamB1 VAL 253 H -0.04 0.53 -0.09 -0.55 8.24 8.09 2wamB1 VAL 253 HA 0.00 0.02 0.51 -0.75 4.13 3.90 2wamB1 VAL 253 HB -0.07 0.08 0.24 -0.04 2.12 2.34 2wamB1 VAL 253 HG13 0.06 0.00 -0.08 -0.04 0.97 0.92 2wamB1 VAL 253 HG23 -0.01 0.01 0.08 -0.04 0.95 0.99 2wamB1 GLN 254 H -0.03 0.63 -0.04 -0.55 8.47 8.49 2wamB1 GLN 254 HA 0.11 -0.02 0.47 -0.75 4.36 4.17 2wamB1 GLN 254 HB2 0.00 0.05 0.15 -0.04 2.15 2.31 2wamB1 GLN 254 HB3 0.02 0.13 0.17 -0.04 2.02 2.30 2wamB1 GLN 254 HG2 0.06 0.01 -0.02 -0.04 2.40 2.41 2wamB1 GLN 254 HG3 0.13 -0.07 -0.08 -0.04 2.39 2.32 2wamB1 GLN 254 HE21 0.24 0.64 0.05 -0.04 6.97 7.85 2wamB1 GLN 254 HE22 0.15 -0.09 -0.05 -0.04 7.69 7.65 2wamB1 ALA 255 H 0.01 0.62 -0.19 -0.55 8.40 8.30 2wamB1 ALA 255 HA 0.03 -0.01 0.39 -0.75 4.34 4.00 2wamB1 ALA 255 HB3 0.01 0.05 0.12 -0.04 1.41 1.55 2wamB1 LYS 256 H 0.01 0.39 -0.24 -0.55 8.42 8.03 2wamB1 LYS 256 HA 0.01 0.04 0.49 -0.75 4.32 4.10 2wamB1 LYS 256 HB2 0.00 0.09 0.15 -0.04 1.87 2.07 2wamB1 LYS 256 HB3 0.01 0.08 0.13 -0.04 1.79 1.96 2wamB1 LYS 256 HG2 0.00 -0.04 -0.02 -0.04 1.46 1.37 2wamB1 LYS 256 HG3 0.00 -0.03 0.09 -0.04 1.46 1.48 2wamB1 LYS 256 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 2wamB1 LYS 256 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 2wamB1 LYS 256 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 2wamB1 LYS 256 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 2wamB1 ILE 257 H 0.00 0.57 -0.08 -0.55 8.25 8.20 2wamB1 ILE 257 HA -0.04 0.02 0.49 -0.75 4.18 3.89 2wamB1 ILE 257 HB -0.11 0.13 0.16 -0.04 1.89 2.03 2wamB1 ILE 257 HG12 -0.07 -0.05 0.02 -0.04 1.49 1.36 2wamB1 ILE 257 HG13 -0.01 0.12 0.07 -0.04 1.21 1.35 2wamB1 ILE 257 HG23 -0.49 -0.03 -0.13 -0.04 0.93 0.24 2wamB1 ILE 257 HD13 -0.00 -0.02 -0.04 -0.04 0.88 0.78 2wamB1 ASP 258 H 0.06 0.64 -0.08 -0.55 8.40 8.47 2wamB1 ASP 258 HA 0.15 -0.03 0.49 -0.75 4.63 4.49 2wamB1 ASP 258 HB2 0.06 0.22 0.15 -0.04 2.71 3.09 2wamB1 ASP 258 HB3 0.05 -0.05 -0.01 -0.04 2.70 2.66 2wamB1 GLU 259 H 0.02 0.36 -0.42 -0.55 8.60 8.01 2wamB1 GLU 259 HA 0.01 0.03 0.35 -0.75 4.29 3.93 2wamB1 GLU 259 HB2 0.01 0.18 0.19 -0.04 2.09 2.44 2wamB1 GLU 259 HB3 0.01 -0.04 -0.03 -0.04 1.99 1.88 2wamB1 GLU 259 HG2 0.01 -0.05 0.01 -0.04 2.34 2.28 2wamB1 GLU 259 HG3 0.01 0.15 0.07 -0.04 2.34 2.53 2wamB1 GLN 260 H -0.00 0.43 -0.06 -0.55 8.47 8.30 2wamB1 GLN 260 HA -0.00 0.05 0.47 -0.75 4.36 4.12 2wamB1 GLN 260 HB2 -0.02 0.08 0.16 -0.04 2.15 2.33 2wamB1 GLN 260 HB3 -0.01 -0.06 0.08 -0.04 2.02 1.98 2wamB1 GLN 260 HG2 -0.00 -0.04 0.05 -0.04 2.40 2.37 2wamB1 GLN 260 HG3 -0.00 0.04 0.05 -0.04 2.39 2.44 2wamB1 GLN 260 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.91 2wamB1 GLN 260 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 2wamB1 VAL 261 H 0.01 0.35 -0.54 -0.55 8.24 7.51 2wamB1 VAL 261 HA -0.03 0.05 0.72 -0.75 4.13 4.12 2wamB1 VAL 261 HB 0.05 0.15 0.15 -0.04 2.12 2.43 2wamB1 VAL 261 HG13 -0.00 -0.04 -0.17 -0.04 0.97 0.72 2wamB1 VAL 261 HG23 0.01 0.04 -0.03 -0.04 0.95 0.93 2wamB1 GLN 262 H 0.02 0.73 0.13 -0.55 8.47 8.79 2wamB1 GLN 262 HA 0.00 0.02 0.45 -0.75 4.36 4.07 2wamB1 GLN 262 HB2 0.01 0.10 0.11 -0.04 2.15 2.33 2wamB1 GLN 262 HB3 0.00 -0.03 0.18 -0.04 2.02 2.13 2wamB1 GLN 262 HG2 0.01 -0.04 0.04 -0.04 2.40 2.37 2wamB1 GLN 262 HG3 0.02 0.00 0.07 -0.04 2.39 2.44 2wamB1 GLN 262 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.87 2wamB1 GLN 262 HE22 0.02 0.12 -0.15 -0.04 7.69 7.64 2wamB1 ALA 263 H -0.00 -0.05 -1.34 -0.55 8.40 6.46 2wamB1 ALA 263 HA -0.00 0.15 0.85 -0.75 4.34 4.58 2wamB1 ALA 263 HB3 -0.00 0.04 0.00 -0.04 1.41 1.40 2wamB1 SER 264 H -0.01 0.29 -0.01 -0.55 8.46 8.18 2wamB1 SER 264 HA -0.01 0.17 1.01 -0.75 4.49 4.90 2wamB1 SER 264 HB2 -0.02 0.11 0.09 -0.04 3.95 4.10 2wamB1 SER 264 HB3 -0.03 0.12 0.33 -0.04 3.93 4.31 2wamB1 ALA 265 H -0.01 0.28 0.08 -0.55 8.40 8.21 2wamB1 ALA 265 HA -0.01 0.09 0.36 -0.75 4.34 4.02 2wamB1 ALA 265 HB3 -0.01 0.02 0.08 -0.04 1.41 1.47 2wamB1 GLU 266 H -0.02 0.07 -0.25 -0.55 8.60 7.86 2wamB1 GLU 266 HA -0.02 0.08 0.42 -0.75 4.29 4.02 2wamB1 GLU 266 HB2 -0.02 -0.04 0.11 -0.04 2.09 2.10 2wamB1 GLU 266 HB3 -0.02 0.05 -0.03 -0.04 1.99 1.94 2wamB1 GLU 266 HG2 -0.01 0.02 0.05 -0.04 2.34 2.35 2wamB1 GLU 266 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.33 2wamB1 VAL 267 H -0.04 0.15 -0.04 -0.55 8.24 7.76 2wamB1 VAL 267 HA -0.09 0.02 0.39 -0.75 4.13 3.69 2wamB1 VAL 267 HB -0.06 0.18 0.27 -0.04 2.12 2.47 2wamB1 VAL 267 HG13 -0.17 -0.01 -0.12 -0.04 0.97 0.63 2wamB1 VAL 267 HG23 -0.07 -0.00 0.09 -0.04 0.95 0.93 2wamB1 ALA 268 H -0.04 0.57 -0.10 -0.55 8.40 8.28 2wamB1 ALA 268 HA -0.04 -0.04 0.28 -0.75 4.34 3.79 2wamB1 ALA 268 HB3 -0.02 0.07 0.02 -0.04 1.41 1.44 2wamB1 GLN 269 H -0.03 0.47 -0.22 -0.55 8.47 8.14 2wamB1 GLN 269 HA -0.01 0.02 0.50 -0.75 4.36 4.11 2wamB1 GLN 269 HB2 -0.01 0.02 0.13 -0.04 2.15 2.25 2wamB1 GLN 269 HB3 -0.02 0.17 0.17 -0.04 2.02 2.30 2wamB1 GLN 269 HG2 -0.00 -0.04 -0.24 -0.04 2.40 2.08 2wamB1 GLN 269 HG3 -0.00 -0.02 0.04 -0.04 2.39 2.36 2wamB1 GLN 269 HE21 0.00 -0.00 -0.02 -0.04 6.97 6.91 2wamB1 GLN 269 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.59 2wamB1 VAL 270 H -0.05 0.38 -0.10 -0.55 8.24 7.92 2wamB1 VAL 270 HA -0.01 0.02 0.44 -0.75 4.13 3.83 2wamB1 VAL 270 HB -0.14 0.21 0.22 -0.04 2.12 2.37 2wamB1 VAL 270 HG13 -0.05 -0.02 -0.08 -0.04 0.97 0.78 2wamB1 VAL 270 HG23 -0.03 0.04 0.08 -0.04 0.95 1.00 2wamB1 VAL 271 H -0.09 0.48 -0.13 -0.55 8.24 7.95 2wamB1 VAL 271 HA -0.04 0.01 0.48 -0.75 4.13 3.83 2wamB1 VAL 271 HB -0.04 0.13 0.12 -0.04 2.12 2.29 2wamB1 VAL 271 HG13 -0.01 -0.03 -0.05 -0.04 0.97 0.84 2wamB1 VAL 271 HG23 -0.18 0.06 -0.02 -0.04 0.95 0.77 2wamB1 ALA 272 H -0.03 0.87 0.08 -0.55 8.40 8.78 2wamB1 ALA 272 HA -0.01 -0.01 0.47 -0.75 4.34 4.03 2wamB1 ALA 272 HB3 -0.01 0.01 0.14 -0.04 1.41 1.51 2wamB1 ALA 273 H -0.00 0.83 -0.11 -0.55 8.40 8.58 2wamB1 ALA 273 HA 0.02 -0.01 0.41 -0.75 4.34 4.01 2wamB1 ALA 273 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 2wamB1 LEU 274 H 0.02 0.32 -0.45 -0.55 8.37 7.71 2wamB1 LEU 274 HA 0.07 0.05 0.47 -0.75 4.35 4.18 2wamB1 LEU 274 HB2 0.03 0.09 0.13 -0.04 1.64 1.86 2wamB1 LEU 274 HB3 0.06 -0.09 -0.16 -0.04 1.64 1.41 2wamB1 LEU 274 HG 0.05 0.28 0.05 -0.04 1.64 1.98 2wamB1 LEU 274 HD13 0.06 -0.04 -0.20 -0.04 0.93 0.71 2wamB1 LEU 274 HD23 0.10 0.03 -0.14 -0.04 0.89 0.84 2wamB1 GLU 275 H 0.01 0.61 -0.01 -0.55 8.60 8.66 2wamB1 GLU 275 HA 0.02 -0.01 0.51 -0.75 4.29 4.06 2wamB1 GLU 275 HB2 0.00 0.15 0.20 -0.04 2.09 2.40 2wamB1 GLU 275 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 2wamB1 GLU 275 HG2 -0.10 -0.08 -0.02 -0.04 2.34 2.10 2wamB1 GLU 275 HG3 -0.05 0.21 0.04 -0.04 2.34 2.51 2wamB1 ARG 276 H 0.04 0.58 -0.12 -0.55 8.46 8.41 2wamB1 ARG 276 HA 0.05 0.01 0.36 -0.75 4.34 4.01 2wamB1 ARG 276 HB2 0.04 0.15 0.16 -0.04 1.90 2.20 2wamB1 ARG 276 HB3 0.04 -0.04 0.03 -0.04 1.80 1.79 2wamB1 ARG 276 HG2 0.03 -0.06 0.03 -0.04 1.67 1.63 2wamB1 ARG 276 HG3 0.02 0.32 0.05 -0.04 1.67 2.03 2wamB1 ARG 276 HD2 0.02 -0.01 0.00 -0.04 3.22 3.19 2wamB1 ARG 276 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.13 2wamB1 GLN 277 H 0.08 0.45 -0.13 -0.55 8.47 8.32 2wamB1 GLN 277 HA 0.08 0.01 0.49 -0.75 4.36 4.19 2wamB1 GLN 277 HB2 0.09 0.12 0.15 -0.04 2.15 2.47 2wamB1 GLN 277 HB3 0.09 -0.06 0.07 -0.04 2.02 2.08 2wamB1 GLN 277 HG2 0.06 -0.06 0.06 -0.04 2.40 2.41 2wamB1 GLN 277 HG3 0.06 0.32 0.17 -0.04 2.39 2.91 2wamB1 GLN 277 HE21 0.06 -0.05 -0.00 -0.04 6.97 6.94 2wamB1 GLN 277 HE22 0.05 -0.01 0.01 -0.04 7.69 7.70 2wamB1 TYR 278 H 0.20 0.55 -0.18 -0.55 8.29 8.31 2wamB1 TYR 278 HA 0.05 -0.01 0.46 -0.75 4.56 4.31 2wamB1 TYR 278 HB2 0.02 0.04 0.19 -0.04 3.06 3.26 2wamB1 TYR 278 HB3 0.02 0.12 0.21 -0.04 2.98 3.29 2wamB1 TYR 278 HD2 0.02 -0.00 -0.11 -0.04 7.15 7.01 2wamB1 TYR 278 HE2 0.02 0.00 -0.04 -0.04 6.85 6.79 2wamB1 ASP 279 H 0.19 0.53 -0.16 -0.55 8.40 8.40 2wamB1 ASP 279 HA 0.12 0.01 0.38 -0.75 4.63 4.39 2wamB1 ASP 279 HB2 0.08 0.14 0.12 -0.04 2.71 3.01 2wamB1 ASP 279 HB3 0.07 -0.06 0.06 -0.04 2.70 2.74 2wamB1 ALA 280 H 0.08 0.30 -0.32 -0.55 8.40 7.92 2wamB1 ALA 280 HA 0.03 0.04 0.50 -0.75 4.34 4.16 2wamB1 ALA 280 HB3 0.06 0.02 0.10 -0.04 1.41 1.55 2wamB1 PHE 281 H 0.15 0.40 -0.07 -0.55 8.34 8.27 2wamB1 PHE 281 HA -0.03 0.02 0.35 -0.75 4.62 4.20 2wamB1 PHE 281 HB2 -0.05 0.01 0.11 -0.04 3.15 3.18 2wamB1 PHE 281 HB3 -0.17 0.09 0.07 -0.04 3.06 3.01 2wamB1 PHE 281 HD2 -0.05 0.01 -0.14 -0.04 7.28 7.05 2wamB1 PHE 281 HE2 0.01 -0.01 -0.11 -0.04 7.38 7.23 2wamB1 PHE 281 HZ 0.03 -0.01 -1.38 -0.04 7.32 5.93 2wamB1 ILE 282 H 0.01 0.34 -0.28 -0.55 8.25 7.76 2wamB1 ILE 282 HA -0.01 -0.00 0.36 -0.75 4.18 3.77 2wamB1 ASP 283 H -0.02 0.30 -0.50 -0.55 8.40 7.63 2wamB1 ASP 283 HA -0.03 0.01 0.58 -0.75 4.63 4.43 2wamB1 ASP 283 HB2 -0.02 0.20 0.27 -0.04 2.71 3.12 2wamB1 ASP 283 HB3 -0.02 -0.10 0.16 -0.04 2.70 2.69 2wamB1 ALA 284 H -0.07 0.60 -0.04 -0.55 8.40 8.34 2wamB1 ALA 284 HA -0.08 0.01 0.23 -0.75 4.34 3.74 2wamB1 ALA 284 HB3 -0.22 0.09 -0.02 -0.04 1.41 1.22 2wamB1 GLY 304 HA2 0.03 0.02 0.26 -0.51 4.01 3.81 2wamB1 GLY 304 HA3 0.04 0.04 0.24 -0.51 4.01 3.83 2wamB1 ALA 305 H 0.06 0.24 0.17 -0.55 8.40 8.33 2wamB1 ALA 305 HA 0.05 0.13 0.63 -0.75 4.34 4.39 2wamB1 ALA 305 HB3 0.02 0.03 0.10 -0.04 1.41 1.53 2wamB1 GLU 306 H 0.08 0.21 0.01 -0.55 8.60 8.35 2wamB1 GLU 306 HA -0.05 0.11 0.59 -0.75 4.29 4.18 2wamB1 GLU 306 HB2 0.06 0.03 0.11 -0.04 2.09 2.25 2wamB1 GLU 306 HB3 0.12 0.07 0.05 -0.04 1.99 2.19 2wamB1 GLU 306 HG2 0.35 0.02 -0.03 -0.04 2.34 2.64 2wamB1 GLU 306 HG3 0.05 0.01 0.07 -0.04 2.34 2.43 2wamB1 PHE 307 H 0.23 0.16 -0.34 -0.55 8.34 7.84 2wamB1 PHE 307 HA 0.06 0.09 0.46 -0.75 4.62 4.47 2wamB1 PHE 307 HB2 0.02 0.03 0.04 -0.04 3.15 3.20 2wamB1 PHE 307 HB3 0.02 0.22 0.02 -0.04 3.06 3.29 2wamB1 PHE 307 HD2 -0.02 0.02 -0.16 -0.04 7.28 7.07 2wamB1 PHE 307 HE2 0.03 0.00 -0.12 -0.04 7.38 7.26 2wamB1 PHE 307 HZ 0.05 -0.02 -0.12 -0.04 7.32 7.18 2wamB1 GLU 308 H 0.16 0.28 -0.32 -0.55 8.60 8.17 2wamB1 GLU 308 HA 0.10 0.06 0.43 -0.75 4.29 4.13 2wamB1 GLU 308 HB2 0.10 0.10 0.16 -0.04 2.09 2.41 2wamB1 GLU 308 HB3 0.04 0.08 0.16 -0.04 1.99 2.22 2wamB1 GLU 308 HG2 0.02 -0.03 -0.04 -0.04 2.34 2.25 2wamB1 GLU 308 HG3 0.06 0.09 0.15 -0.04 2.34 2.60 2wamB1 ARG 309 H -0.04 0.31 -0.23 -0.55 8.46 7.95 2wamB1 ARG 309 HA -0.08 0.08 0.51 -0.75 4.34 4.09 2wamB1 ARG 309 HB2 -0.13 0.05 0.14 -0.04 1.90 1.92 2wamB1 ARG 309 HB3 -0.30 0.04 0.15 -0.04 1.80 1.65 2wamB1 ARG 309 HG2 -0.34 -0.01 -0.16 -0.04 1.67 1.12 2wamB1 ARG 309 HG3 -0.16 -0.01 0.07 -0.04 1.67 1.53 2wamB1 ARG 309 HD2 -0.16 0.00 0.02 -0.04 3.22 3.03 2wamB1 ARG 309 HD3 -0.35 -0.01 -0.00 -0.04 3.22 2.81 2wamB1 PHE 310 H -0.05 0.39 -0.18 -0.55 8.34 7.95 2wamB1 PHE 310 HA -0.11 0.04 0.51 -0.75 4.62 4.32 2wamB1 PHE 310 HB2 -0.18 0.14 0.20 -0.04 3.15 3.27 2wamB1 PHE 310 HB3 -0.19 -0.04 0.05 -0.04 3.06 2.85 2wamB1 PHE 310 HD2 -0.08 0.02 0.05 -0.04 7.28 7.23 2wamB1 PHE 310 HE2 -0.07 -0.08 -0.03 -0.04 7.38 7.17 2wamB1 PHE 310 HZ -0.10 -0.04 -0.09 -0.04 7.32 7.05 2wamB1 LEU 311 H -0.12 0.47 -0.09 -0.55 8.37 8.09 2wamB1 LEU 311 HA -0.23 0.03 0.59 -0.75 4.35 3.99 2wamB1 LEU 311 HB2 -0.17 0.22 0.21 -0.04 1.64 1.86 2wamB1 LEU 311 HB3 -0.02 0.01 -0.03 -0.04 1.64 1.55 2wamB1 LEU 311 HG -0.65 0.01 0.05 -0.04 1.64 1.00 2wamB1 LEU 311 HD13 0.12 -0.00 -0.05 -0.04 0.93 0.95 2wamB1 LEU 311 HD23 -0.38 -0.01 0.05 -0.04 0.89 0.51 2wamB1 ALA 312 H -0.03 0.39 -0.15 -0.55 8.40 8.07 2wamB1 ALA 312 HA 0.03 0.03 0.38 -0.75 4.34 4.02 2wamB1 ALA 312 HB3 -0.00 0.03 0.12 -0.04 1.41 1.52 2wamB1 GLN 313 H -0.03 0.27 -0.37 -0.55 8.47 7.79 2wamB1 GLN 313 HA -0.01 0.05 0.51 -0.75 4.36 4.16 2wamB1 GLN 313 HB2 0.02 0.10 0.16 -0.04 2.15 2.39 2wamB1 GLN 313 HB3 0.00 -0.06 0.04 -0.04 2.02 1.96 2wamB1 GLN 313 HG2 -0.03 -0.05 0.05 -0.04 2.40 2.32 2wamB1 GLN 313 HG3 -0.06 0.30 0.15 -0.04 2.39 2.74 2wamB1 GLN 313 HE21 -0.12 -0.06 -0.01 -0.04 6.97 6.74 2wamB1 GLN 313 HE22 -0.10 -0.00 0.01 -0.04 7.69 7.56 2wamB1 GLN 314 H -0.07 0.35 -0.12 -0.55 8.47 8.09 2wamB1 GLN 314 HA -0.06 -0.02 0.47 -0.75 4.36 4.00 2wamB1 GLN 314 HB2 -0.25 0.15 0.28 -0.04 2.15 2.29 2wamB1 GLN 314 HB3 -0.22 -0.06 0.23 -0.04 2.02 1.93 2wamB1 GLN 314 HG2 -0.07 0.17 0.18 -0.04 2.40 2.65 2wamB1 GLN 314 HG3 -0.16 -0.09 0.13 -0.04 2.39 2.22 2wamB1 GLN 314 HE21 -0.04 -0.04 0.01 -0.04 6.97 6.86 2wamB1 GLN 314 HE22 -0.02 0.05 0.04 -0.04 7.69 7.71 2wamB1 ALA 315 H -0.05 0.31 -0.31 -0.55 8.40 7.80 2wamB1 ALA 315 HA 0.09 0.15 0.45 -0.75 4.34 4.27 2wamB1 ALA 315 HB3 0.20 -0.00 0.09 -0.04 1.41 1.65 2wamB1 GLU 316 H 0.01 0.27 -0.67 -0.55 8.60 7.67 2wamB1 GLU 316 HA 0.03 0.13 0.51 -0.75 4.29 4.22 2wamB1 GLU 316 HB2 0.01 0.10 0.11 -0.04 2.09 2.26 2wamB1 GLU 316 HB3 0.01 -0.07 0.08 -0.04 1.99 1.97 2wamB1 GLU 316 HG2 0.02 -0.04 -0.09 -0.04 2.34 2.19 2wamB1 GLU 316 HG3 0.01 0.24 0.08 -0.04 2.34 2.62