============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 14 1.040 -25.295 -31.040 -9.483 -99.200 -91.000 TRP6 14 1.020 -26.615 -30.957 -7.521 -99.200 -91.000 TRP 38 1.040 -17.580 -32.381 -3.372 -99.200 -91.000 TRP6 38 1.020 -18.688 -31.236 -1.624 -99.200 -91.000 PHE 40 1.000 -7.381 -32.551 0.008 -99.200 -91.000 TYR 45 0.840 -17.311 -34.312 8.268 -99.200 -91.000 PHE 58 1.000 8.815 -30.914 19.822 -99.200 -91.000 PHE 73 1.000 -10.987 -20.644 7.072 -99.200 -91.000 TYR 74 0.840 -8.146 -22.143 0.513 -99.200 -91.000 HIS 79 0.900 -25.938 -22.608 7.522 -99.200 -91.000 HIS 80 0.900 -26.407 -20.945 1.372 -99.200 -91.000 PHE 84 1.000 -16.557 -21.515 6.114 -99.200 -91.000 PHE 85 1.000 -11.864 -17.931 -0.303 -99.200 -91.000 HIS 89 0.900 -5.204 -14.228 12.083 -99.200 -91.000 TYR 92 0.840 0.450 -22.462 22.613 -99.200 -91.000 PHE 104 1.000 -0.253 -24.286 17.464 -99.200 -91.000 PHE 111 1.000 -11.309 -30.200 14.858 -99.200 -91.000 HIS 146 0.900 -18.499 -17.183 5.456 -99.200 -91.000 HIS 158 0.900 -15.988 -3.585 -1.463 -99.200 -91.000 PHE 170 1.000 -4.932 -16.532 24.888 -99.200 -91.000 PHE 180 1.000 -5.258 -14.430 19.931 -99.200 -91.000 HIS 183 0.900 1.381 -9.669 20.162 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wm9A1 GLU 32 HA 0.01 0.01 0.14 -0.75 4.29 3.69 1wm9A1 GLU 32 HB2 0.01 0.02 0.07 -0.04 2.09 2.15 1wm9A1 GLU 32 HB3 0.02 -0.05 0.15 -0.04 1.99 2.07 1wm9A1 GLU 32 HG2 0.02 0.05 0.01 -0.04 2.34 2.38 1wm9A1 GLU 32 HG3 0.01 0.06 0.04 -0.04 2.34 2.42 1wm9A1 VAL 33 H 0.02 0.13 0.10 -0.55 8.24 7.94 1wm9A1 VAL 33 HA 0.02 0.15 0.76 -0.75 4.13 4.30 1wm9A1 VAL 33 HB 0.05 -0.03 0.09 -0.04 2.12 2.19 1wm9A1 VAL 33 HG13 0.05 -0.01 -0.23 -0.04 0.97 0.73 1wm9A1 VAL 33 HG23 0.06 0.03 -0.05 -0.04 0.95 0.94 1wm9A1 ASP 34 H 0.01 0.22 0.09 -0.55 8.40 8.17 1wm9A1 ASP 34 HA 0.01 0.12 0.52 -0.75 4.63 4.52 1wm9A1 ASP 34 HB2 -0.00 0.16 0.12 -0.04 2.71 2.95 1wm9A1 ASP 34 HB3 -0.00 -0.00 0.23 -0.04 2.70 2.88 1wm9A1 LEU 35 H 0.02 0.44 0.24 -0.55 8.37 8.52 1wm9A1 LEU 35 HA 0.02 0.08 0.29 -0.75 4.35 3.99 1wm9A1 LEU 35 HB2 0.02 -0.01 0.10 -0.04 1.64 1.71 1wm9A1 LEU 35 HB3 0.02 -0.00 0.02 -0.04 1.64 1.64 1wm9A1 LEU 35 HG 0.03 0.20 0.10 -0.04 1.64 1.93 1wm9A1 LEU 35 HD13 0.03 0.00 0.01 -0.04 0.93 0.93 1wm9A1 LEU 35 HD23 0.05 -0.03 -0.16 -0.04 0.89 0.72 1wm9A1 GLU 36 H 0.01 0.12 -0.21 -0.55 8.60 7.97 1wm9A1 GLU 36 HA 0.01 0.10 0.39 -0.75 4.29 4.03 1wm9A1 GLU 36 HB2 0.00 -0.01 0.05 -0.04 2.09 2.08 1wm9A1 GLU 36 HB3 0.00 0.05 -0.01 -0.04 1.99 2.00 1wm9A1 GLU 36 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 1wm9A1 GLU 36 HG3 0.01 0.06 0.01 -0.04 2.34 2.38 1wm9A1 ARG 37 H 0.00 0.16 -0.18 -0.55 8.46 7.89 1wm9A1 ARG 37 HA -0.00 0.07 0.47 -0.75 4.34 4.12 1wm9A1 ARG 37 HB2 -0.00 -0.02 0.10 -0.04 1.90 1.93 1wm9A1 ARG 37 HB3 -0.01 0.11 0.11 -0.04 1.80 1.96 1wm9A1 ARG 37 HG2 -0.01 0.03 0.01 -0.04 1.67 1.66 1wm9A1 ARG 37 HG3 -0.02 0.01 -0.09 -0.04 1.67 1.53 1wm9A1 ARG 37 HD2 -0.00 -0.06 0.12 -0.04 3.22 3.24 1wm9A1 ARG 37 HD3 -0.00 0.01 0.02 -0.04 3.22 3.21 1wm9A1 LEU 38 H -0.01 0.42 -0.17 -0.55 8.37 8.07 1wm9A1 LEU 38 HA -0.06 0.04 0.36 -0.75 4.35 3.93 1wm9A1 LEU 38 HB2 0.00 0.07 0.13 -0.04 1.64 1.80 1wm9A1 LEU 38 HB3 -0.03 0.00 -0.02 -0.04 1.64 1.55 1wm9A1 LEU 38 HG -0.01 0.04 -0.07 -0.04 1.64 1.56 1wm9A1 LEU 38 HD13 0.05 0.01 -0.08 -0.04 0.93 0.87 1wm9A1 LEU 38 HD23 -0.12 -0.00 -0.04 -0.04 0.89 0.68 1wm9A1 GLN 39 H 0.00 0.56 -0.19 -0.55 8.47 8.29 1wm9A1 GLN 39 HA 0.01 0.06 0.29 -0.75 4.36 3.96 1wm9A1 GLN 39 HB2 0.01 0.15 0.16 -0.04 2.15 2.43 1wm9A1 GLN 39 HB3 0.01 -0.05 -0.08 -0.04 2.02 1.86 1wm9A1 GLN 39 HG2 0.02 0.00 -0.27 -0.04 2.40 2.11 1wm9A1 GLN 39 HG3 0.01 0.25 0.01 -0.04 2.39 2.63 1wm9A1 GLN 39 HE21 0.01 0.00 -0.04 -0.04 6.97 6.90 1wm9A1 GLN 39 HE22 0.01 -0.01 -0.11 -0.04 7.69 7.54 1wm9A1 ALA 40 H 0.00 0.48 -0.15 -0.55 8.40 8.19 1wm9A1 ALA 40 HA 0.02 0.01 0.43 -0.75 4.34 4.04 1wm9A1 ALA 40 HB3 0.01 0.03 0.12 -0.04 1.41 1.52 1wm9A1 LEU 41 H -0.00 0.65 -0.08 -0.55 8.37 8.39 1wm9A1 LEU 41 HA 0.05 0.00 0.43 -0.75 4.35 4.08 1wm9A1 LEU 41 HB2 -0.05 0.13 0.17 -0.04 1.64 1.85 1wm9A1 LEU 41 HB3 -0.01 -0.04 0.01 -0.04 1.64 1.57 1wm9A1 LEU 41 HG -0.01 0.11 0.07 -0.04 1.64 1.77 1wm9A1 LEU 41 HD13 -0.06 -0.02 -0.08 -0.04 0.93 0.73 1wm9A1 LEU 41 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 1wm9A1 ALA 42 H -0.01 0.62 -0.16 -0.55 8.40 8.31 1wm9A1 ALA 42 HA 0.04 0.01 0.43 -0.75 4.34 4.07 1wm9A1 ALA 42 HB3 -0.02 0.01 0.09 -0.04 1.41 1.46 1wm9A1 ALA 43 H 0.04 0.61 -0.07 -0.55 8.40 8.45 1wm9A1 ALA 43 HA 0.06 0.01 0.46 -0.75 4.34 4.12 1wm9A1 ALA 43 HB3 0.03 0.02 0.14 -0.04 1.41 1.57 1wm9A1 GLU 44 H 0.08 0.51 -0.19 -0.55 8.60 8.45 1wm9A1 GLU 44 HA 0.04 0.01 0.44 -0.75 4.29 4.03 1wm9A1 GLU 44 HB2 0.05 0.06 0.13 -0.04 2.09 2.29 1wm9A1 GLU 44 HB3 0.09 0.11 0.11 -0.04 1.99 2.26 1wm9A1 GLU 44 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.25 1wm9A1 GLU 44 HG3 0.01 -0.03 0.06 -0.04 2.34 2.35 1wm9A1 TRP 45 H 0.27 0.50 -0.13 -0.55 7.97 8.06 1wm9A1 TRP 45 HA -0.01 -0.01 0.39 -0.75 4.62 4.24 1wm9A1 TRP 45 HB2 -0.03 0.10 0.14 -0.04 3.23 3.40 1wm9A1 TRP 45 HB3 -0.01 0.12 0.14 -0.04 3.23 3.44 1wm9A1 TRP 45 HD1 0.01 -0.00 -0.22 -0.04 7.22 6.98 1wm9A1 TRP 45 HE1 0.03 0.00 -0.03 -0.04 10.20 10.16 1wm9A1 TRP 45 HE3 -0.04 0.02 -0.00 -0.04 7.59 7.52 1wm9A1 TRP 45 HZ2 0.02 0.01 -0.01 -0.04 7.44 7.42 1wm9A1 TRP 45 HZ3 -0.04 -0.02 -0.02 -0.04 7.13 7.02 1wm9A1 TRP 45 HH2 -0.00 0.00 -0.02 -0.04 7.19 7.13 1wm9A1 LEU 46 H 0.20 0.48 -0.31 -0.55 8.37 8.20 1wm9A1 LEU 46 HA 0.14 -0.01 0.37 -0.75 4.35 4.09 1wm9A1 LEU 46 HB2 0.08 0.24 0.13 -0.04 1.64 2.05 1wm9A1 LEU 46 HB3 0.07 -0.12 -0.12 -0.04 1.64 1.43 1wm9A1 LEU 46 HG 0.14 0.26 0.05 -0.04 1.64 2.05 1wm9A1 LEU 46 HD13 0.06 -0.04 -0.02 -0.04 0.93 0.90 1wm9A1 LEU 46 HD23 0.14 -0.03 -0.05 -0.04 0.89 0.91 1wm9A1 GLN 47 H 0.04 0.33 -0.18 -0.55 8.47 8.12 1wm9A1 GLN 47 HA -0.00 0.18 0.38 -0.75 4.36 4.17 1wm9A1 GLN 47 HB2 -0.01 0.11 0.21 -0.04 2.15 2.43 1wm9A1 GLN 47 HB3 -0.01 -0.05 0.05 -0.04 2.02 1.97 1wm9A1 GLN 47 HG2 0.01 -0.05 0.08 -0.04 2.40 2.40 1wm9A1 GLN 47 HG3 0.02 0.23 0.15 -0.04 2.39 2.75 1wm9A1 GLN 47 HE21 0.01 -0.05 -0.05 -0.04 6.97 6.85 1wm9A1 GLN 47 HE22 0.02 0.07 -0.16 -0.04 7.69 7.58 1wm9A1 VAL 48 H -0.08 0.58 -0.05 -0.55 8.24 8.14 1wm9A1 VAL 48 HA -0.10 0.02 0.39 -0.75 4.13 3.68 1wm9A1 VAL 48 HB -0.35 0.06 0.12 -0.04 2.12 1.92 1wm9A1 VAL 48 HG13 -0.24 -0.02 -0.06 -0.04 0.97 0.61 1wm9A1 VAL 48 HG23 -0.10 0.04 0.03 -0.04 0.95 0.88 1wm9A1 ILE 49 H -0.20 0.50 -0.12 -0.55 8.25 7.88 1wm9A1 ILE 49 HA -0.16 0.05 0.52 -0.75 4.18 3.83 1wm9A1 ILE 49 HB -0.04 -0.06 0.13 -0.04 1.89 1.88 1wm9A1 ILE 49 HG12 -0.03 0.25 0.19 -0.04 1.49 1.86 1wm9A1 ILE 49 HG13 0.01 -0.10 -0.12 -0.04 1.21 0.96 1wm9A1 ILE 49 HG23 -0.34 0.02 0.04 -0.04 0.93 0.60 1wm9A1 ILE 49 HD13 0.17 -0.04 -0.03 -0.04 0.88 0.94 1wm9A1 GLY 50 H -0.06 0.36 -0.50 -0.55 8.43 7.69 1wm9A1 GLY 50 HA2 -0.03 0.03 0.30 -0.51 4.01 3.80 1wm9A1 GLY 50 HA3 -0.02 0.11 0.87 -0.51 4.01 4.46 1wm9A1 GLU 51 H -0.00 0.35 0.05 -0.55 8.60 8.45 1wm9A1 GLU 51 HA 0.01 0.11 0.60 -0.75 4.29 4.26 1wm9A1 GLU 51 HB2 0.04 0.14 0.06 -0.04 2.09 2.29 1wm9A1 GLU 51 HB3 0.03 -0.09 -0.10 -0.04 1.99 1.80 1wm9A1 GLU 51 HG2 0.03 0.05 -0.10 -0.04 2.34 2.28 1wm9A1 GLU 51 HG3 0.05 -0.01 -0.04 -0.04 2.34 2.30 1wm9A1 ASP 52 H 0.02 0.13 0.09 -0.55 8.40 8.08 1wm9A1 ASP 52 HA 0.01 0.28 0.86 -0.75 4.63 5.03 1wm9A1 ASP 52 HB2 0.01 0.14 0.05 -0.04 2.71 2.86 1wm9A1 ASP 52 HB3 0.01 -0.04 0.22 -0.04 2.70 2.84 1wm9A1 PRO 53 HA 0.03 0.08 0.34 -0.51 4.44 4.37 1wm9A1 PRO 53 HB2 0.02 0.01 -0.02 -0.04 2.28 2.24 1wm9A1 PRO 53 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 1wm9A1 PRO 53 HG2 0.02 0.07 0.05 -0.04 2.03 2.14 1wm9A1 PRO 53 HG3 0.04 0.01 -0.06 -0.04 2.03 1.97 1wm9A1 PRO 53 HD2 0.01 0.07 0.16 -0.04 3.68 3.89 1wm9A1 PRO 53 HD3 0.02 0.48 -0.03 -0.04 3.65 4.08 1wm9A1 GLY 54 H 0.01 -0.01 -0.59 -0.55 8.43 7.29 1wm9A1 GLY 54 HA2 0.01 0.15 0.50 -0.51 4.01 4.16 1wm9A1 GLY 54 HA3 0.01 -0.01 0.21 -0.51 4.01 3.72 1wm9A1 ARG 55 H 0.01 0.27 -0.12 -0.55 8.46 8.07 1wm9A1 ARG 55 HA 0.01 0.08 0.42 -0.75 4.34 4.09 1wm9A1 ARG 55 HB2 0.01 -0.05 0.13 -0.04 1.90 1.95 1wm9A1 ARG 55 HB3 0.01 0.04 0.14 -0.04 1.80 1.95 1wm9A1 ARG 55 HG2 0.02 0.40 0.14 -0.04 1.67 2.18 1wm9A1 ARG 55 HG3 0.02 -0.23 -0.10 -0.04 1.67 1.31 1wm9A1 ARG 55 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 1wm9A1 ARG 55 HD3 0.01 0.03 0.07 -0.04 3.22 3.29 1wm9A1 GLU 56 H 0.01 0.15 0.19 -0.55 8.60 8.40 1wm9A1 GLU 56 HA 0.01 0.11 0.40 -0.75 4.29 4.06 1wm9A1 GLU 56 HB2 0.00 0.03 0.18 -0.04 2.09 2.27 1wm9A1 GLU 56 HB3 0.01 -0.01 0.10 -0.04 1.99 2.04 1wm9A1 GLU 56 HG2 0.00 0.01 -0.10 -0.04 2.34 2.21 1wm9A1 GLU 56 HG3 0.00 0.01 0.09 -0.04 2.34 2.41 1wm9A1 GLY 57 H 0.01 0.07 -0.22 -0.55 8.43 7.74 1wm9A1 GLY 57 HA2 0.01 0.12 0.48 -0.51 4.01 4.10 1wm9A1 GLY 57 HA3 0.01 0.03 0.28 -0.51 4.01 3.82 1wm9A1 LEU 58 H 0.02 0.47 -0.31 -0.55 8.37 8.00 1wm9A1 LEU 58 HA 0.02 0.16 0.96 -0.75 4.35 4.74 1wm9A1 LEU 58 HB2 0.03 0.14 -0.03 -0.04 1.64 1.74 1wm9A1 LEU 58 HB3 0.04 -0.03 0.06 -0.04 1.64 1.67 1wm9A1 LEU 58 HG 0.03 -0.11 -0.27 -0.04 1.64 1.25 1wm9A1 LEU 58 HD13 0.04 0.04 -0.12 -0.04 0.93 0.85 1wm9A1 LEU 58 HD23 0.04 0.03 -0.06 -0.04 0.89 0.87 1wm9A1 LEU 59 H 0.01 0.25 -0.08 -0.55 8.37 8.00 1wm9A1 LEU 59 HA 0.02 0.21 0.38 -0.75 4.35 4.20 1wm9A1 LEU 59 HB2 0.01 0.02 0.12 -0.04 1.64 1.75 1wm9A1 LEU 59 HB3 0.01 -0.04 -0.03 -0.04 1.64 1.54 1wm9A1 LEU 59 HG 0.01 0.16 -0.21 -0.04 1.64 1.56 1wm9A1 LEU 59 HD13 0.01 -0.02 0.01 -0.04 0.93 0.88 1wm9A1 LEU 59 HD23 0.01 0.02 0.07 -0.04 0.89 0.95 1wm9A1 LYS 60 H 0.01 0.15 -0.23 -0.55 8.42 7.79 1wm9A1 LYS 60 HA 0.01 0.17 0.78 -0.75 4.32 4.53 1wm9A1 LYS 60 HB2 0.00 0.05 0.01 -0.04 1.87 1.90 1wm9A1 LYS 60 HB3 0.00 -0.06 0.13 -0.04 1.79 1.83 1wm9A1 LYS 60 HG2 0.00 0.01 -0.02 -0.04 1.46 1.42 1wm9A1 LYS 60 HG3 0.00 -0.01 -0.09 -0.04 1.46 1.33 1wm9A1 LYS 60 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 1wm9A1 LYS 60 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 1wm9A1 LYS 60 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1wm9A1 LYS 60 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 1wm9A1 THR 61 H 0.02 0.47 -0.46 -0.55 8.28 7.76 1wm9A1 THR 61 HA 0.02 -0.00 0.35 -0.75 4.39 4.01 1wm9A1 THR 61 HB 0.04 0.20 0.15 -0.04 4.32 4.67 1wm9A1 THR 61 HG23 0.05 -0.02 -0.10 -0.04 1.22 1.11 1wm9A1 PRO 62 HA 0.03 0.05 0.37 -0.51 4.44 4.38 1wm9A1 PRO 62 HB2 0.02 -0.02 0.06 -0.04 2.28 2.30 1wm9A1 PRO 62 HB3 0.02 0.22 0.16 -0.04 2.02 2.38 1wm9A1 PRO 62 HG2 0.03 0.09 0.07 -0.04 2.03 2.17 1wm9A1 PRO 62 HG3 0.04 0.02 -0.06 -0.04 2.03 1.99 1wm9A1 PRO 62 HD2 0.02 0.21 -0.09 -0.04 3.68 3.78 1wm9A1 PRO 62 HD3 0.03 0.26 0.13 -0.04 3.65 4.03 1wm9A1 GLU 63 H 0.02 0.22 -0.33 -0.55 8.60 7.97 1wm9A1 GLU 63 HA 0.02 0.01 0.38 -0.75 4.29 3.94 1wm9A1 GLU 63 HB2 0.01 0.01 0.09 -0.04 2.09 2.16 1wm9A1 GLU 63 HB3 0.01 0.17 0.13 -0.04 1.99 2.26 1wm9A1 GLU 63 HG2 0.01 -0.02 -0.13 -0.04 2.34 2.16 1wm9A1 GLU 63 HG3 0.01 -0.04 0.02 -0.04 2.34 2.30 1wm9A1 ARG 64 H 0.02 0.57 -0.02 -0.55 8.46 8.48 1wm9A1 ARG 64 HA 0.01 -0.00 0.40 -0.75 4.34 3.99 1wm9A1 ARG 64 HB2 0.01 0.09 0.15 -0.04 1.90 2.11 1wm9A1 ARG 64 HB3 -0.00 -0.03 0.02 -0.04 1.80 1.75 1wm9A1 ARG 64 HG2 -0.01 -0.04 0.03 -0.04 1.67 1.60 1wm9A1 ARG 64 HG3 0.00 0.12 0.06 -0.04 1.67 1.81 1wm9A1 ARG 64 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.13 1wm9A1 ARG 64 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 1wm9A1 VAL 65 H 0.05 0.71 -0.17 -0.55 8.24 8.28 1wm9A1 VAL 65 HA 0.14 0.01 0.39 -0.75 4.13 3.91 1wm9A1 VAL 65 HB 0.05 0.09 0.08 -0.04 2.12 2.30 1wm9A1 VAL 65 HG13 0.15 -0.02 -0.08 -0.04 0.97 0.99 1wm9A1 VAL 65 HG23 0.06 0.06 -0.01 -0.04 0.95 1.03 1wm9A1 ALA 66 H 0.06 0.56 -0.17 -0.55 8.40 8.30 1wm9A1 ALA 66 HA 0.09 -0.01 0.36 -0.75 4.34 4.03 1wm9A1 ALA 66 HB3 0.04 0.00 0.10 -0.04 1.41 1.51 1wm9A1 LYS 67 H 0.06 0.56 -0.08 -0.55 8.42 8.40 1wm9A1 LYS 67 HA 0.07 -0.01 0.39 -0.75 4.32 4.01 1wm9A1 LYS 67 HB2 0.01 0.13 0.17 -0.04 1.87 2.14 1wm9A1 LYS 67 HB3 0.01 -0.03 0.04 -0.04 1.79 1.77 1wm9A1 LYS 67 HG2 0.03 -0.06 0.04 -0.04 1.46 1.43 1wm9A1 LYS 67 HG3 0.03 0.14 0.09 -0.04 1.46 1.67 1wm9A1 LYS 67 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.61 1wm9A1 LYS 67 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 1wm9A1 LYS 67 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1wm9A1 LYS 67 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.90 1wm9A1 ALA 68 H 0.06 0.61 -0.14 -0.55 8.40 8.39 1wm9A1 ALA 68 HA -0.02 -0.01 0.31 -0.75 4.34 3.86 1wm9A1 ALA 68 HB3 -0.03 0.03 0.11 -0.04 1.41 1.49 1wm9A1 TRP 69 H 0.34 0.63 -0.14 -0.55 7.97 8.25 1wm9A1 TRP 69 HA 0.03 0.00 0.36 -0.75 4.62 4.26 1wm9A1 TRP 69 HB2 -0.01 0.13 0.10 -0.04 3.23 3.41 1wm9A1 TRP 69 HB3 -0.00 -0.05 -0.04 -0.04 3.23 3.10 1wm9A1 TRP 69 HD1 -0.05 0.22 0.06 -0.04 7.22 7.41 1wm9A1 TRP 69 HE1 -0.09 -0.01 -0.02 -0.04 10.20 10.03 1wm9A1 TRP 69 HE3 0.01 -0.01 -0.06 -0.04 7.59 7.49 1wm9A1 TRP 69 HZ2 -0.07 0.07 -0.01 -0.04 7.44 7.39 1wm9A1 TRP 69 HZ3 0.03 -0.03 -0.09 -0.04 7.13 7.00 1wm9A1 TRP 69 HH2 0.00 -0.01 -0.04 -0.04 7.19 7.10 1wm9A1 ALA 70 H 0.19 0.46 -0.30 -0.55 8.40 8.20 1wm9A1 ALA 70 HA 0.13 0.00 0.43 -0.75 4.34 4.15 1wm9A1 ALA 70 HB3 0.10 0.02 0.11 -0.04 1.41 1.60 1wm9A1 PHE 71 H 0.19 0.52 -0.11 -0.55 8.34 8.39 1wm9A1 PHE 71 HA -0.03 0.01 0.44 -0.75 4.62 4.29 1wm9A1 PHE 71 HB2 -0.04 -0.03 0.10 -0.04 3.15 3.13 1wm9A1 PHE 71 HB3 -0.08 0.19 0.20 -0.04 3.06 3.33 1wm9A1 PHE 71 HD2 -0.09 0.02 -0.09 -0.04 7.28 7.07 1wm9A1 PHE 71 HE2 -0.09 -0.01 -0.05 -0.04 7.38 7.19 1wm9A1 PHE 71 HZ -0.07 -0.02 -0.03 -0.04 7.32 7.16 1wm9A1 LEU 72 H 0.03 0.56 -0.00 -0.55 8.37 8.41 1wm9A1 LEU 72 HA -0.17 0.04 0.33 -0.75 4.35 3.79 1wm9A1 LEU 72 HB2 -0.40 0.02 -0.01 -0.04 1.64 1.21 1wm9A1 LEU 72 HB3 -0.36 -0.04 0.00 -0.04 1.64 1.19 1wm9A1 LEU 72 HG -0.20 0.26 -0.03 -0.04 1.64 1.62 1wm9A1 LEU 72 HD13 -0.89 -0.03 -0.13 -0.04 0.93 -0.16 1wm9A1 LEU 72 HD23 -0.09 -0.02 -0.08 -0.04 0.89 0.66 1wm9A1 THR 73 H -0.01 0.24 -0.81 -0.55 8.28 7.16 1wm9A1 THR 73 HA -0.06 0.30 0.78 -0.75 4.39 4.66 1wm9A1 THR 73 HB 0.40 -0.12 0.17 -0.04 4.32 4.73 1wm9A1 THR 73 HG23 0.32 -0.04 -0.19 -0.04 1.22 1.27 1wm9A1 ARG 74 H -0.17 0.41 -0.08 -0.55 8.46 8.06 1wm9A1 ARG 74 HA -0.04 -0.02 0.39 -0.75 4.34 3.92 1wm9A1 ARG 74 HB2 -0.12 -0.09 0.12 -0.04 1.90 1.76 1wm9A1 ARG 74 HB3 -0.17 0.07 0.23 -0.04 1.80 1.89 1wm9A1 ARG 74 HG2 -0.40 0.11 0.06 -0.04 1.67 1.40 1wm9A1 ARG 74 HG3 -0.26 -0.06 -0.24 -0.04 1.67 1.08 1wm9A1 ARG 74 HD2 -1.03 0.06 0.12 -0.04 3.22 2.33 1wm9A1 ARG 74 HD3 -0.61 -0.05 -0.01 -0.04 3.22 2.50 1wm9A1 GLY 75 H -0.23 0.41 -0.45 -0.55 8.43 7.62 1wm9A1 GLY 75 HA2 -0.23 -0.09 0.42 -0.51 4.01 3.59 1wm9A1 GLY 75 HA3 -0.30 0.27 0.27 -0.51 4.01 3.74 1wm9A1 TYR 76 H -0.13 0.44 -0.08 -0.55 8.29 7.97 1wm9A1 TYR 76 HA -0.06 0.03 0.47 -0.75 4.56 4.24 1wm9A1 TYR 76 HB2 -0.02 0.10 0.15 -0.04 3.06 3.24 1wm9A1 TYR 76 HB3 -0.01 -0.06 0.05 -0.04 2.98 2.91 1wm9A1 TYR 76 HD2 0.01 0.10 0.13 -0.04 7.15 7.35 1wm9A1 TYR 76 HE2 0.06 -0.02 0.08 -0.04 6.85 6.93 1wm9A1 ARG 77 H 0.04 0.22 -0.31 -0.55 8.46 7.85 1wm9A1 ARG 77 HA 0.02 0.09 0.55 -0.75 4.34 4.24 1wm9A1 ARG 77 HB2 0.00 0.10 0.10 -0.04 1.90 2.06 1wm9A1 ARG 77 HB3 -0.00 -0.06 0.18 -0.04 1.80 1.87 1wm9A1 ARG 77 HG2 0.02 -0.02 0.01 -0.04 1.67 1.63 1wm9A1 ARG 77 HG3 0.05 -0.03 -0.11 -0.04 1.67 1.53 1wm9A1 ARG 77 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 1wm9A1 ARG 77 HD3 0.02 -0.07 -0.05 -0.04 3.22 3.09 1wm9A1 GLN 78 H -0.09 0.41 -0.54 -0.55 8.47 7.71 1wm9A1 GLN 78 HA -0.07 0.12 0.94 -0.75 4.36 4.60 1wm9A1 GLN 78 HB2 -0.19 0.20 0.08 -0.04 2.15 2.20 1wm9A1 GLN 78 HB3 -0.14 -0.12 -0.04 -0.04 2.02 1.68 1wm9A1 GLN 78 HG2 -0.09 -0.07 -0.03 -0.04 2.40 2.17 1wm9A1 GLN 78 HG3 -0.11 0.25 -0.13 -0.04 2.39 2.36 1wm9A1 GLN 78 HE21 -0.11 -0.02 -0.07 -0.04 6.97 6.74 1wm9A1 GLN 78 HE22 -0.09 -0.03 -0.05 -0.04 7.69 7.47 1wm9A1 ARG 79 H -0.07 0.16 0.15 -0.55 8.46 8.15 1wm9A1 ARG 79 HA -0.05 0.24 0.93 -0.75 4.34 4.70 1wm9A1 ARG 79 HB2 -0.04 -0.00 0.16 -0.04 1.90 1.98 1wm9A1 ARG 79 HB3 -0.03 -0.15 0.03 -0.04 1.80 1.60 1wm9A1 ARG 79 HG2 -0.02 0.03 0.00 -0.04 1.67 1.64 1wm9A1 ARG 79 HG3 -0.03 0.12 -0.23 -0.04 1.67 1.49 1wm9A1 ARG 79 HD2 -0.02 0.04 -0.01 -0.04 3.22 3.19 1wm9A1 ARG 79 HD3 -0.02 -0.08 0.00 -0.04 3.22 3.08 1wm9A1 LEU 80 H -0.04 0.27 0.12 -0.55 8.37 8.17 1wm9A1 LEU 80 HA -0.06 0.09 0.31 -0.75 4.35 3.94 1wm9A1 LEU 80 HB2 0.03 0.07 0.12 -0.04 1.64 1.81 1wm9A1 LEU 80 HB3 -0.00 -0.01 0.10 -0.04 1.64 1.68 1wm9A1 LEU 80 HG -0.02 0.01 -0.14 -0.04 1.64 1.45 1wm9A1 LEU 80 HD13 0.05 0.00 -0.01 -0.04 0.93 0.93 1wm9A1 LEU 80 HD23 0.04 0.06 0.03 -0.04 0.89 0.98 1wm9A1 GLU 81 H -0.03 0.09 -0.18 -0.55 8.60 7.93 1wm9A1 GLU 81 HA -0.05 0.14 0.42 -0.75 4.29 4.05 1wm9A1 GLU 81 HB2 -0.04 0.07 0.03 -0.04 2.09 2.11 1wm9A1 GLU 81 HB3 -0.03 0.04 0.07 -0.04 1.99 2.02 1wm9A1 GLU 81 HG2 -0.03 -0.09 0.02 -0.04 2.34 2.20 1wm9A1 GLU 81 HG3 -0.03 0.02 -0.07 -0.04 2.34 2.22 1wm9A1 GLU 82 H -0.04 0.13 -0.22 -0.55 8.60 7.92 1wm9A1 GLU 82 HA -0.04 0.08 0.49 -0.75 4.29 4.07 1wm9A1 GLU 82 HB2 -0.03 -0.06 0.11 -0.04 2.09 2.06 1wm9A1 GLU 82 HB3 -0.04 0.06 0.11 -0.04 1.99 2.08 1wm9A1 GLU 82 HG2 -0.03 -0.00 0.09 -0.04 2.34 2.36 1wm9A1 GLU 82 HG3 -0.03 -0.01 0.03 -0.04 2.34 2.30 1wm9A1 VAL 83 H -0.06 0.43 -0.12 -0.55 8.24 7.94 1wm9A1 VAL 83 HA -0.05 0.04 0.34 -0.75 4.13 3.70 1wm9A1 VAL 83 HB -0.07 0.05 0.06 -0.04 2.12 2.12 1wm9A1 VAL 83 HG13 -0.07 -0.00 -0.26 -0.04 0.97 0.60 1wm9A1 VAL 83 HG23 -0.10 0.03 -0.10 -0.04 0.95 0.75 1wm9A1 VAL 84 H -0.06 0.43 -0.18 -0.55 8.24 7.87 1wm9A1 VAL 84 HA -0.09 -0.01 0.47 -0.75 4.13 3.74 1wm9A1 VAL 84 HB -0.08 0.10 0.10 -0.04 2.12 2.20 1wm9A1 VAL 84 HG13 -0.12 -0.00 -0.21 -0.04 0.97 0.60 1wm9A1 VAL 84 HG23 -0.10 -0.00 -0.02 -0.04 0.95 0.78 1wm9A1 GLY 85 H -0.06 0.32 -0.24 -0.55 8.43 7.91 1wm9A1 GLY 85 HA2 -0.05 0.06 0.33 -0.51 4.01 3.83 1wm9A1 GLY 85 HA3 -0.05 -0.01 0.39 -0.51 4.01 3.83 1wm9A1 GLY 86 H -0.06 0.13 0.14 -0.55 8.43 8.10 1wm9A1 GLY 86 HA2 -0.13 0.22 0.85 -0.51 4.01 4.44 1wm9A1 GLY 86 HA3 -0.09 -0.01 0.41 -0.51 4.01 3.81 1wm9A1 ALA 87 H -0.15 0.46 -0.38 -0.55 8.40 7.78 1wm9A1 ALA 87 HA -0.40 0.21 0.88 -0.75 4.34 4.28 1wm9A1 ALA 87 HB3 0.02 -0.00 0.20 -0.04 1.41 1.59 1wm9A1 VAL 88 H -0.54 0.27 -0.38 -0.55 8.24 7.05 1wm9A1 VAL 88 HA -0.19 0.19 0.93 -0.75 4.13 4.32 1wm9A1 VAL 88 HB -0.20 -0.02 0.07 -0.04 2.12 1.92 1wm9A1 VAL 88 HG13 -0.08 0.02 -0.11 -0.04 0.97 0.75 1wm9A1 VAL 88 HG23 -0.15 -0.01 -0.17 -0.04 0.95 0.58 1wm9A1 PHE 89 H 0.10 0.70 0.27 -0.55 8.34 8.85 1wm9A1 PHE 89 HA 0.01 0.20 0.92 -0.75 4.62 4.99 1wm9A1 PHE 89 HB2 0.03 -0.03 -0.07 -0.04 3.15 3.04 1wm9A1 PHE 89 HB3 0.02 0.04 0.10 -0.04 3.06 3.18 1wm9A1 PHE 89 HD2 0.01 0.04 -0.15 -0.04 7.28 7.13 1wm9A1 PHE 89 HE2 -0.00 -0.05 -0.03 -0.04 7.38 7.26 1wm9A1 PHE 89 HZ -0.00 -0.02 0.01 -0.04 7.32 7.27 1wm9A1 PRO 90 HA 0.07 0.33 0.65 -0.51 4.44 4.99 1wm9A1 PRO 90 HB2 0.07 0.01 -0.01 -0.04 2.28 2.31 1wm9A1 PRO 90 HB3 0.05 0.04 0.13 -0.04 2.02 2.20 1wm9A1 PRO 90 HG2 0.08 0.01 0.09 -0.04 2.03 2.17 1wm9A1 PRO 90 HG3 0.07 0.06 0.10 -0.04 2.03 2.21 1wm9A1 PRO 90 HD2 0.19 0.07 0.19 -0.04 3.68 4.08 1wm9A1 PRO 90 HD3 0.20 0.14 0.26 -0.04 3.65 4.21 1wm9A1 ALA 91 H 0.07 0.38 -0.01 -0.55 8.40 8.29 1wm9A1 ALA 91 HA 0.08 0.02 0.34 -0.75 4.34 4.02 1wm9A1 ALA 91 HB3 0.06 0.02 -0.07 -0.04 1.41 1.37 1wm9A1 GLU 92 H 0.03 0.08 0.16 -0.55 8.60 8.34 1wm9A1 GLU 92 HA 0.02 0.19 0.69 -0.75 4.29 4.43 1wm9A1 GLU 92 HB2 0.01 -0.04 0.04 -0.04 2.09 2.05 1wm9A1 GLU 92 HB3 0.01 -0.01 0.07 -0.04 1.99 2.02 1wm9A1 GLU 92 HG2 0.03 0.08 -0.03 -0.04 2.34 2.38 1wm9A1 GLU 92 HG3 0.00 -0.03 0.00 -0.04 2.34 2.28 1wm9A1 GLY 93 H 0.01 0.12 0.04 -0.55 8.43 8.06 1wm9A1 GLY 93 HA2 0.01 0.18 0.46 -0.51 4.01 4.14 1wm9A1 GLY 93 HA3 -0.00 -0.01 0.34 -0.51 4.01 3.83 1wm9A1 SER 94 H -0.00 0.14 0.13 -0.55 8.46 8.18 1wm9A1 SER 94 HA 0.00 0.24 0.85 -0.75 4.49 4.83 1wm9A1 SER 94 HB2 0.01 0.03 0.15 -0.04 3.95 4.10 1wm9A1 SER 94 HB3 0.01 0.02 -0.03 -0.04 3.93 3.89 1wm9A1 GLU 95 H -0.02 -0.02 -0.04 -0.55 8.60 7.98 1wm9A1 GLU 95 HA -0.02 0.13 0.69 -0.75 4.29 4.33 1wm9A1 GLU 95 HB2 -0.01 -0.08 0.09 -0.04 2.09 2.04 1wm9A1 GLU 95 HB3 -0.03 0.08 -0.01 -0.04 1.99 1.99 1wm9A1 GLU 95 HG2 -0.00 0.03 0.03 -0.04 2.34 2.35 1wm9A1 GLU 95 HG3 -0.00 -0.01 0.12 -0.04 2.34 2.41 1wm9A1 MET 96 H -0.02 0.06 0.14 -0.55 8.47 8.10 1wm9A1 MET 96 HA -0.07 0.22 0.56 -0.75 4.52 4.48 1wm9A1 MET 96 HB2 0.01 -0.04 0.04 -0.04 2.15 2.13 1wm9A1 MET 96 HB3 0.03 -0.03 0.06 -0.04 2.03 2.06 1wm9A1 MET 96 HG2 0.06 0.05 -0.37 -0.04 2.63 2.33 1wm9A1 MET 96 HG3 0.26 -0.05 -0.18 -0.04 2.56 2.55 1wm9A1 MET 96 HE3 -0.14 -0.00 -0.07 -0.04 2.10 1.85 1wm9A1 VAL 97 H -0.32 0.74 0.44 -0.55 8.24 8.55 1wm9A1 VAL 97 HA -0.13 0.15 0.91 -0.75 4.13 4.30 1wm9A1 VAL 97 HB -0.68 -0.03 0.17 -0.04 2.12 1.54 1wm9A1 VAL 97 HG13 -0.02 -0.00 -0.09 -0.04 0.97 0.81 1wm9A1 VAL 97 HG23 -0.23 0.03 -0.02 -0.04 0.95 0.69 1wm9A1 VAL 98 H -0.08 0.24 0.11 -0.55 8.24 7.96 1wm9A1 VAL 98 HA 0.01 0.30 1.20 -0.75 4.13 4.89 1wm9A1 VAL 98 HB -0.07 -0.01 0.11 -0.04 2.12 2.12 1wm9A1 VAL 98 HG13 0.21 0.00 -0.24 -0.04 0.97 0.91 1wm9A1 VAL 98 HG23 0.16 -0.01 -0.19 -0.04 0.95 0.86 1wm9A1 VAL 99 H -0.09 0.76 0.30 -0.55 8.24 8.65 1wm9A1 VAL 99 HA -0.03 0.14 0.93 -0.75 4.13 4.42 1wm9A1 VAL 99 HB -0.36 -0.05 0.23 -0.04 2.12 1.90 1wm9A1 VAL 99 HG13 0.00 0.01 -0.03 -0.04 0.97 0.91 1wm9A1 VAL 99 HG23 -0.28 -0.00 -0.06 -0.04 0.95 0.57 1wm9A1 LYS 100 H 0.05 0.22 0.10 -0.55 8.42 8.23 1wm9A1 LYS 100 HA 0.23 0.18 1.27 -0.75 4.32 5.25 1wm9A1 LYS 100 HB2 0.31 -0.02 0.08 -0.04 1.87 2.19 1wm9A1 LYS 100 HB3 0.13 0.01 -0.12 -0.04 1.79 1.77 1wm9A1 LYS 100 HG2 0.05 -0.04 0.03 -0.04 1.46 1.47 1wm9A1 LYS 100 HG3 0.07 0.02 -0.12 -0.04 1.46 1.39 1wm9A1 LYS 100 HD2 -0.05 0.05 -0.05 -0.04 1.69 1.60 1wm9A1 LYS 100 HD3 0.01 -0.03 -0.11 -0.04 1.68 1.50 1wm9A1 LYS 100 HE2 0.01 -0.07 -0.01 -0.04 2.99 2.88 1wm9A1 LYS 100 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 1wm9A1 GLY 101 H 0.40 0.13 0.06 -0.55 8.43 8.47 1wm9A1 GLY 101 HA2 0.09 -0.01 0.25 -0.51 4.01 3.83 1wm9A1 GLY 101 HA3 0.11 0.09 0.37 -0.51 4.01 4.07 1wm9A1 VAL 102 H -0.00 0.40 -0.12 -0.55 8.24 7.97 1wm9A1 VAL 102 HA 0.05 0.07 0.59 -0.75 4.13 4.09 1wm9A1 VAL 102 HB 0.03 0.00 0.18 -0.04 2.12 2.28 1wm9A1 VAL 102 HG13 0.08 0.02 -0.08 -0.04 0.97 0.94 1wm9A1 VAL 102 HG23 0.06 -0.01 -0.11 -0.04 0.95 0.85 1wm9A1 GLU 103 H 0.05 0.16 0.26 -0.55 8.60 8.53 1wm9A1 GLU 103 HA -0.00 0.21 0.74 -0.75 4.29 4.48 1wm9A1 GLU 103 HB2 -0.11 0.05 0.17 -0.04 2.09 2.15 1wm9A1 GLU 103 HB3 0.01 0.01 0.17 -0.04 1.99 2.14 1wm9A1 GLU 103 HG2 0.10 -0.03 -0.01 -0.04 2.34 2.36 1wm9A1 GLU 103 HG3 0.14 -0.01 -0.01 -0.04 2.34 2.42 1wm9A1 PHE 104 H -0.23 0.50 0.30 -0.55 8.34 8.36 1wm9A1 PHE 104 HA -0.02 0.19 0.74 -0.75 4.62 4.77 1wm9A1 PHE 104 HB2 -0.07 0.04 -0.06 -0.04 3.15 3.02 1wm9A1 PHE 104 HB3 -0.07 0.06 -0.27 -0.04 3.06 2.73 1wm9A1 PHE 104 HD2 -0.17 0.07 -0.48 -0.04 7.28 6.66 1wm9A1 PHE 104 HE2 -0.36 0.06 -0.33 -0.04 7.38 6.72 1wm9A1 PHE 104 HZ 0.13 -0.06 -0.40 -0.04 7.32 6.95 1wm9A1 TYR 105 H 0.16 0.35 0.12 -0.55 8.29 8.37 1wm9A1 TYR 105 HA -0.34 0.08 0.91 -0.75 4.56 4.46 1wm9A1 TYR 105 HB2 -0.11 0.00 0.05 -0.04 3.06 2.96 1wm9A1 TYR 105 HB3 -0.18 0.04 0.02 -0.04 2.98 2.82 1wm9A1 TYR 105 HD2 -0.22 -0.02 -0.14 -0.04 7.15 6.73 1wm9A1 TYR 105 HE2 -0.38 -0.01 -0.07 -0.04 6.85 6.35 1wm9A1 SER 106 H -0.32 0.57 0.38 -0.55 8.46 8.54 1wm9A1 SER 106 HA -0.15 0.40 0.83 -0.75 4.49 4.82 1wm9A1 SER 106 HB2 -0.19 -0.07 -0.16 -0.04 3.95 3.48 1wm9A1 SER 106 HB3 -1.52 -0.14 -0.02 -0.04 3.93 2.21 1wm9A1 MET 107 H -0.06 0.48 0.29 -0.55 8.47 8.64 1wm9A1 MET 107 HA 0.10 0.10 0.70 -0.75 4.52 4.66 1wm9A1 MET 107 HB2 0.03 0.15 0.04 -0.04 2.15 2.33 1wm9A1 MET 107 HB3 0.15 -0.02 -0.14 -0.04 2.03 1.98 1wm9A1 MET 107 HG2 -0.19 0.02 -0.37 -0.04 2.63 2.05 1wm9A1 MET 107 HG3 -0.40 0.03 -0.16 -0.04 2.56 1.99 1wm9A1 MET 107 HE3 -0.52 0.01 -0.08 -0.04 2.10 1.46 1wm9A1 CYS 108 H 0.34 0.57 0.21 -0.55 8.50 9.06 1wm9A1 CYS 108 HA 0.29 0.36 0.75 -0.75 4.58 5.22 1wm9A1 CYS 108 HB2 0.06 -0.03 0.20 -0.04 2.97 3.16 1wm9A1 CYS 108 HB3 0.22 0.06 0.14 -0.04 2.97 3.35 1wm9A1 GLU 109 H 0.00 0.57 0.32 -0.55 8.60 8.94 1wm9A1 GLU 109 HA 0.14 0.14 0.48 -0.75 4.29 4.29 1wm9A1 GLU 109 HB2 0.10 0.06 0.07 -0.04 2.09 2.27 1wm9A1 GLU 109 HB3 0.09 0.01 -0.12 -0.04 1.99 1.93 1wm9A1 GLU 109 HG2 -0.28 -0.06 -0.05 -0.04 2.34 1.91 1wm9A1 GLU 109 HG3 0.02 0.03 -0.20 -0.04 2.34 2.15 1wm9A1 HIS 110 H -0.02 -0.06 -0.31 -0.55 8.41 7.49 1wm9A1 HIS 110 HA -0.03 0.22 0.58 -0.75 4.63 4.64 1wm9A1 HIS 110 HB2 0.14 -0.08 0.06 -0.04 3.26 3.33 1wm9A1 HIS 110 HB3 -0.20 0.07 0.01 -0.04 3.20 3.04 1wm9A1 HIS 110 HD2 0.02 0.11 -0.21 -0.04 6.97 6.84 1wm9A1 HIS 110 HE1 0.01 -0.02 0.01 -0.04 7.75 7.71 1wm9A1 HIS 111 H 0.29 -0.06 -0.05 -0.55 8.41 8.05 1wm9A1 HIS 111 HA 0.14 0.32 0.91 -0.75 4.63 5.24 1wm9A1 HIS 111 HB2 0.15 -0.13 -0.01 -0.04 3.26 3.22 1wm9A1 HIS 111 HB3 0.13 0.08 0.08 -0.04 3.20 3.45 1wm9A1 HIS 111 HD2 0.09 0.04 -0.01 -0.04 6.97 7.05 1wm9A1 HIS 111 HE1 0.10 -0.02 -0.07 -0.04 7.75 7.71 1wm9A1 LEU 112 H 0.23 0.29 0.01 -0.55 8.37 8.34 1wm9A1 LEU 112 HA 0.28 0.11 0.29 -0.75 4.35 4.27 1wm9A1 LEU 112 HB2 0.18 0.18 0.04 -0.04 1.64 2.00 1wm9A1 LEU 112 HB3 0.38 -0.02 0.16 -0.04 1.64 2.12 1wm9A1 LEU 112 HG 0.11 0.01 -0.29 -0.04 1.64 1.43 1wm9A1 LEU 112 HD13 -0.10 -0.00 -0.05 -0.04 0.93 0.73 1wm9A1 LEU 112 HD23 0.20 0.01 -0.04 -0.04 0.89 1.02 1wm9A1 LEU 113 H 0.24 -0.05 -0.07 -0.55 8.37 7.95 1wm9A1 LEU 113 HA 0.16 0.30 0.86 -0.75 4.35 4.91 1wm9A1 LEU 113 HB2 0.16 -0.20 -0.03 -0.04 1.64 1.53 1wm9A1 LEU 113 HB3 0.13 0.01 -0.04 -0.04 1.64 1.70 1wm9A1 LEU 113 HG 0.19 0.19 -0.33 -0.04 1.64 1.65 1wm9A1 LEU 113 HD13 0.08 -0.02 -0.13 -0.04 0.93 0.82 1wm9A1 LEU 113 HD23 0.14 0.04 0.01 -0.04 0.89 1.04 1wm9A1 PRO 114 HA 0.09 0.27 0.70 -0.51 4.44 4.99 1wm9A1 PRO 114 HB2 0.16 -0.06 0.07 -0.04 2.28 2.40 1wm9A1 PRO 114 HB3 0.04 0.14 0.14 -0.04 2.02 2.30 1wm9A1 PRO 114 HG2 -0.01 0.04 0.08 -0.04 2.03 2.11 1wm9A1 PRO 114 HG3 -0.04 0.10 0.06 -0.04 2.03 2.11 1wm9A1 PRO 114 HD2 0.10 0.04 0.20 -0.04 3.68 3.99 1wm9A1 PRO 114 HD3 0.09 0.21 0.25 -0.04 3.65 4.15 1wm9A1 PHE 115 H -0.02 0.59 0.24 -0.55 8.34 8.59 1wm9A1 PHE 115 HA -0.19 0.18 0.81 -0.75 4.62 4.66 1wm9A1 PHE 115 HB2 -0.98 0.07 0.04 -0.04 3.15 2.23 1wm9A1 PHE 115 HB3 -0.23 -0.09 0.02 -0.04 3.06 2.72 1wm9A1 PHE 115 HD2 -0.05 0.02 -0.27 -0.04 7.28 6.94 1wm9A1 PHE 115 HE2 0.10 0.08 -0.34 -0.04 7.38 7.18 1wm9A1 PHE 115 HZ 0.06 -0.01 -0.39 -0.04 7.32 6.94 1wm9A1 PHE 116 H -0.61 0.54 0.35 -0.55 8.34 8.07 1wm9A1 PHE 116 HA -1.36 0.11 0.68 -0.75 4.62 3.30 1wm9A1 PHE 116 HB2 -1.10 0.19 0.29 -0.04 3.15 2.49 1wm9A1 PHE 116 HB3 -0.46 -0.03 0.06 -0.04 3.06 2.59 1wm9A1 PHE 116 HD2 -0.22 -0.03 -0.20 -0.04 7.28 6.79 1wm9A1 PHE 116 HE2 -0.03 -0.00 -0.06 -0.04 7.38 7.25 1wm9A1 PHE 116 HZ -0.01 0.02 -0.04 -0.04 7.32 7.25 1wm9A1 GLY 117 H -1.19 0.53 0.29 -0.55 8.43 7.51 1wm9A1 GLY 117 HA2 -0.21 0.01 0.47 -0.51 4.01 3.76 1wm9A1 GLY 117 HA3 -0.14 0.28 0.85 -0.51 4.01 4.48 1wm9A1 LYS 118 H 0.14 0.65 0.39 -0.55 8.42 9.05 1wm9A1 LYS 118 HA 0.09 0.27 0.89 -0.75 4.32 4.82 1wm9A1 LYS 118 HB2 -0.08 -0.02 -0.00 -0.04 1.87 1.73 1wm9A1 LYS 118 HB3 -0.16 -0.10 -0.13 -0.04 1.79 1.36 1wm9A1 LYS 118 HG2 0.00 0.10 -0.24 -0.04 1.46 1.28 1wm9A1 LYS 118 HG3 -0.00 -0.10 -0.38 -0.04 1.46 0.94 1wm9A1 LYS 118 HD2 0.09 -0.00 -0.05 -0.04 1.69 1.69 1wm9A1 LYS 118 HD3 0.10 -0.05 -0.03 -0.04 1.68 1.66 1wm9A1 LYS 118 HE2 0.04 0.05 -0.02 -0.04 2.99 3.02 1wm9A1 LYS 118 HE3 0.04 -0.02 -0.05 -0.04 2.99 2.91 1wm9A1 VAL 119 H -0.07 0.63 0.20 -0.55 8.24 8.46 1wm9A1 VAL 119 HA -0.17 0.24 1.11 -0.75 4.13 4.56 1wm9A1 VAL 119 HB -0.04 0.03 0.08 -0.04 2.12 2.15 1wm9A1 VAL 119 HG13 -0.06 -0.01 -0.21 -0.04 0.97 0.65 1wm9A1 VAL 119 HG23 -0.23 -0.01 -0.22 -0.04 0.95 0.44 1wm9A1 HIS 120 H -0.04 0.88 0.40 -0.55 8.41 9.11 1wm9A1 HIS 120 HA 0.06 0.16 1.13 -0.75 4.63 5.23 1wm9A1 HIS 120 HB2 0.06 -0.06 0.17 -0.04 3.26 3.39 1wm9A1 HIS 120 HB3 0.08 0.06 0.01 -0.04 3.20 3.30 1wm9A1 HIS 120 HD2 0.00 -0.00 -0.11 -0.04 6.97 6.81 1wm9A1 HIS 120 HE1 0.02 0.07 -0.02 -0.04 7.75 7.77 1wm9A1 ILE 121 H 0.09 0.92 0.39 -0.55 8.25 9.10 1wm9A1 ILE 121 HA 0.04 0.30 1.29 -0.75 4.18 5.06 1wm9A1 ILE 121 HB -0.29 -0.03 0.17 -0.04 1.89 1.70 1wm9A1 ILE 121 HG12 -0.01 0.01 -0.11 -0.04 1.49 1.34 1wm9A1 ILE 121 HG13 0.00 -0.09 -0.41 -0.04 1.21 0.67 1wm9A1 ILE 121 HG23 -0.17 -0.00 -0.08 -0.04 0.93 0.64 1wm9A1 ILE 121 HD13 0.10 -0.00 -0.08 -0.04 0.88 0.85 1wm9A1 GLY 122 H -0.43 0.84 0.47 -0.55 8.43 8.76 1wm9A1 GLY 122 HA2 -0.11 0.34 1.12 -0.51 4.01 4.85 1wm9A1 GLY 122 HA3 -0.70 -0.04 0.35 -0.51 4.01 3.11 1wm9A1 TYR 123 H -0.09 0.66 0.39 -0.55 8.29 8.71 1wm9A1 TYR 123 HA -0.48 0.07 0.55 -0.75 4.56 3.93 1wm9A1 TYR 123 HB2 -0.12 0.17 0.22 -0.04 3.06 3.28 1wm9A1 TYR 123 HB3 -0.23 -0.01 -0.10 -0.04 2.98 2.60 1wm9A1 TYR 123 HD2 -0.07 0.01 -0.22 -0.04 7.15 6.83 1wm9A1 TYR 123 HE2 0.10 0.08 0.00 -0.04 6.85 6.99 1wm9A1 ILE 124 H 0.24 0.40 0.20 -0.55 8.25 8.54 1wm9A1 ILE 124 HA -0.05 0.24 0.77 -0.75 4.18 4.39 1wm9A1 ILE 124 HB 0.18 -0.14 0.12 -0.04 1.89 2.02 1wm9A1 ILE 124 HG12 0.04 0.04 -0.13 -0.04 1.49 1.39 1wm9A1 ILE 124 HG13 0.32 -0.10 -0.28 -0.04 1.21 1.11 1wm9A1 ILE 124 HG23 0.03 0.08 -0.07 -0.04 0.93 0.94 1wm9A1 ILE 124 HD13 -0.05 -0.00 -0.07 -0.04 0.88 0.71 1wm9A1 PRO 125 HA 0.22 0.11 0.49 -0.51 4.44 4.74 1wm9A1 PRO 125 HB2 0.05 0.03 0.01 -0.04 2.28 2.33 1wm9A1 PRO 125 HB3 0.14 0.17 0.03 -0.04 2.02 2.32 1wm9A1 PRO 125 HG2 -0.08 0.01 0.01 -0.04 2.03 1.93 1wm9A1 PRO 125 HG3 -0.20 0.02 0.03 -0.04 2.03 1.84 1wm9A1 PRO 125 HD2 -0.05 0.11 -0.00 -0.04 3.68 3.69 1wm9A1 PRO 125 HD3 -0.25 0.24 0.20 -0.04 3.65 3.80 1wm9A1 ASP 126 H 0.10 0.25 0.04 -0.55 8.40 8.24 1wm9A1 ASP 126 HA 0.05 0.11 0.67 -0.75 4.63 4.70 1wm9A1 ASP 126 HB2 0.05 -0.08 0.02 -0.04 2.71 2.66 1wm9A1 ASP 126 HB3 0.05 0.30 0.29 -0.04 2.70 3.29 1wm9A1 GLY 127 H 0.05 0.16 -0.02 -0.55 8.43 8.07 1wm9A1 GLY 127 HA2 0.04 -0.00 0.39 -0.51 4.01 3.93 1wm9A1 GLY 127 HA3 0.03 0.18 0.45 -0.51 4.01 4.16 1wm9A1 LYS 128 H 0.08 0.04 -0.47 -0.55 8.42 7.51 1wm9A1 LYS 128 HA 0.07 0.32 1.09 -0.75 4.32 5.05 1wm9A1 LYS 128 HB2 0.04 0.13 0.06 -0.04 1.87 2.05 1wm9A1 LYS 128 HB3 0.02 0.01 -0.04 -0.04 1.79 1.74 1wm9A1 LYS 128 HG2 -0.00 -0.01 -0.11 -0.04 1.46 1.30 1wm9A1 LYS 128 HG3 0.02 -0.07 -0.49 -0.04 1.46 0.88 1wm9A1 LYS 128 HD2 -0.00 -0.07 -0.06 -0.04 1.69 1.52 1wm9A1 LYS 128 HD3 0.01 0.17 -0.01 -0.04 1.68 1.80 1wm9A1 LYS 128 HE2 -0.02 -0.01 0.04 -0.04 2.99 2.96 1wm9A1 LYS 128 HE3 -0.03 -0.06 -0.03 -0.04 2.99 2.83 1wm9A1 ILE 129 H 0.14 0.85 0.26 -0.55 8.25 8.95 1wm9A1 ILE 129 HA 0.35 0.12 0.81 -0.75 4.18 4.70 1wm9A1 ILE 129 HB 0.29 0.01 0.01 -0.04 1.89 2.17 1wm9A1 ILE 129 HG12 0.18 0.14 -0.45 -0.04 1.49 1.31 1wm9A1 ILE 129 HG13 0.26 -0.05 -0.29 -0.04 1.21 1.09 1wm9A1 ILE 129 HG23 0.15 -0.04 -0.16 -0.04 0.93 0.85 1wm9A1 ILE 129 HD13 0.10 -0.04 -0.09 -0.04 0.88 0.81 1wm9A1 LEU 130 H 0.26 0.10 0.09 -0.55 8.37 8.28 1wm9A1 LEU 130 HA 0.01 0.34 1.00 -0.75 4.35 4.94 1wm9A1 LEU 130 HB2 -0.30 0.01 -0.07 -0.04 1.64 1.24 1wm9A1 LEU 130 HB3 -0.58 -0.07 -0.03 -0.04 1.64 0.91 1wm9A1 LEU 130 HG -0.37 0.14 -0.02 -0.04 1.64 1.35 1wm9A1 LEU 130 HD13 -0.21 0.09 -0.02 -0.04 0.93 0.76 1wm9A1 LEU 130 HD23 -1.00 -0.02 -0.18 -0.04 0.89 -0.35 1wm9A1 GLY 131 H 0.06 0.67 0.32 -0.55 8.43 8.93 1wm9A1 GLY 131 HA2 0.20 0.05 0.57 -0.51 4.01 4.32 1wm9A1 GLY 131 HA3 0.19 0.04 0.42 -0.51 4.01 4.14 1wm9A1 LEU 132 H 0.15 0.19 0.22 -0.55 8.37 8.38 1wm9A1 LEU 132 HA 0.52 0.09 0.35 -0.75 4.35 4.56 1wm9A1 LEU 132 HB2 0.12 -0.02 0.12 -0.04 1.64 1.82 1wm9A1 LEU 132 HB3 0.17 0.03 0.08 -0.04 1.64 1.88 1wm9A1 LEU 132 HG 0.14 0.00 0.16 -0.04 1.64 1.90 1wm9A1 LEU 132 HD13 0.07 0.01 0.05 -0.04 0.93 1.01 1wm9A1 LEU 132 HD23 0.23 0.02 0.03 -0.04 0.89 1.13 1wm9A1 SER 133 H 0.09 0.11 -0.22 -0.55 8.46 7.89 1wm9A1 SER 133 HA 0.09 0.08 0.42 -0.75 4.49 4.33 1wm9A1 SER 133 HB2 0.04 0.04 0.08 -0.04 3.95 4.07 1wm9A1 SER 133 HB3 0.06 0.01 0.08 -0.04 3.93 4.04 1wm9A1 LYS 134 H -0.01 0.48 -0.30 -0.55 8.42 8.03 1wm9A1 LYS 134 HA -0.04 0.10 0.47 -0.75 4.32 4.08 1wm9A1 LYS 134 HB2 -0.27 0.12 0.07 -0.04 1.87 1.75 1wm9A1 LYS 134 HB3 -0.17 -0.01 0.05 -0.04 1.79 1.62 1wm9A1 LYS 134 HG2 -0.03 -0.13 0.12 -0.04 1.46 1.37 1wm9A1 LYS 134 HG3 -0.09 0.09 0.16 -0.04 1.46 1.58 1wm9A1 LYS 134 HD2 -0.06 0.31 0.16 -0.04 1.69 2.06 1wm9A1 LYS 134 HD3 -0.03 -0.13 -0.08 -0.04 1.68 1.40 1wm9A1 LYS 134 HE2 0.01 -0.15 -0.01 -0.04 2.99 2.80 1wm9A1 LYS 134 HE3 -0.02 0.11 0.04 -0.04 2.99 3.07 1wm9A1 PHE 135 H 0.05 0.40 -0.28 -0.55 8.34 7.95 1wm9A1 PHE 135 HA -0.01 0.06 0.42 -0.75 4.62 4.33 1wm9A1 PHE 135 HB2 0.03 0.19 0.14 -0.04 3.15 3.48 1wm9A1 PHE 135 HB3 0.01 -0.02 -0.02 -0.04 3.06 3.00 1wm9A1 PHE 135 HD2 -0.01 0.03 0.03 -0.04 7.28 7.30 1wm9A1 PHE 135 HE2 -0.09 0.02 -0.10 -0.04 7.38 7.17 1wm9A1 PHE 135 HZ -0.39 -0.03 -0.06 -0.04 7.32 6.80 1wm9A1 ALA 136 H 0.15 0.26 -0.21 -0.55 8.40 8.06 1wm9A1 ALA 136 HA 0.09 0.05 0.38 -0.75 4.34 4.11 1wm9A1 ALA 136 HB3 0.08 0.07 0.11 -0.04 1.41 1.62 1wm9A1 ARG 137 H 0.03 0.32 -0.23 -0.55 8.46 8.02 1wm9A1 ARG 137 HA -0.01 0.03 0.41 -0.75 4.34 4.02 1wm9A1 ARG 137 HB2 -0.03 0.10 0.12 -0.04 1.90 2.04 1wm9A1 ARG 137 HB3 -0.04 -0.01 0.00 -0.04 1.80 1.71 1wm9A1 ARG 137 HG2 -0.00 -0.06 -0.00 -0.04 1.67 1.57 1wm9A1 ARG 137 HG3 0.00 0.11 0.01 -0.04 1.67 1.75 1wm9A1 ARG 137 HD2 -0.02 0.09 0.00 -0.04 3.22 3.25 1wm9A1 ARG 137 HD3 -0.03 -0.00 0.02 -0.04 3.22 3.17 1wm9A1 ILE 138 H 0.01 0.54 -0.24 -0.55 8.25 8.01 1wm9A1 ILE 138 HA 0.01 0.01 0.40 -0.75 4.18 3.85 1wm9A1 ILE 138 HB 0.06 0.09 0.15 -0.04 1.89 2.15 1wm9A1 ILE 138 HG12 0.01 -0.06 -0.05 -0.04 1.49 1.35 1wm9A1 ILE 138 HG13 -0.06 0.20 -0.00 -0.04 1.21 1.31 1wm9A1 ILE 138 HG23 0.19 -0.02 -0.15 -0.04 0.93 0.90 1wm9A1 ILE 138 HD13 -0.10 -0.03 -0.15 -0.04 0.88 0.56 1wm9A1 VAL 139 H 0.08 0.61 -0.15 -0.55 8.24 8.23 1wm9A1 VAL 139 HA 0.07 -0.03 0.31 -0.75 4.13 3.73 1wm9A1 VAL 139 HB 0.07 0.14 0.15 -0.04 2.12 2.44 1wm9A1 VAL 139 HG13 0.04 -0.01 -0.23 -0.04 0.97 0.72 1wm9A1 VAL 139 HG23 0.04 0.02 -0.04 -0.04 0.95 0.94 1wm9A1 ASP 140 H 0.02 0.55 -0.22 -0.55 8.40 8.20 1wm9A1 ASP 140 HA -0.00 -0.01 0.40 -0.75 4.63 4.26 1wm9A1 ASP 140 HB2 -0.04 0.11 0.13 -0.04 2.71 2.87 1wm9A1 ASP 140 HB3 -0.08 -0.03 -0.03 -0.04 2.70 2.52 1wm9A1 MET 141 H -0.09 0.48 -0.26 -0.55 8.47 8.06 1wm9A1 MET 141 HA -0.25 0.00 0.37 -0.75 4.52 3.88 1wm9A1 MET 141 HB2 -0.21 0.06 0.10 -0.04 2.15 2.05 1wm9A1 MET 141 HB3 -0.41 0.11 0.10 -0.04 2.03 1.78 1wm9A1 MET 141 HG2 -0.71 0.09 -0.16 -0.04 2.63 1.81 1wm9A1 MET 141 HG3 -0.31 -0.04 -0.01 -0.04 2.56 2.15 1wm9A1 MET 141 HE3 -0.48 0.04 -0.09 -0.04 2.10 1.52 1wm9A1 PHE 142 H 0.00 0.40 -0.28 -0.55 8.34 7.90 1wm9A1 PHE 142 HA -0.12 0.17 0.61 -0.75 4.62 4.52 1wm9A1 PHE 142 HB2 -0.08 0.07 -0.03 -0.04 3.15 3.08 1wm9A1 PHE 142 HB3 -0.07 -0.11 -0.02 -0.04 3.06 2.82 1wm9A1 PHE 142 HD2 -0.05 0.10 -0.09 -0.04 7.28 7.20 1wm9A1 PHE 142 HE2 -0.03 -0.04 -0.06 -0.04 7.38 7.21 1wm9A1 PHE 142 HZ -0.03 -0.06 -0.04 -0.04 7.32 7.15 1wm9A1 ALA 143 H -0.02 0.30 -0.25 -0.55 8.40 7.88 1wm9A1 ALA 143 HA -0.03 -0.04 0.57 -0.75 4.34 4.08 1wm9A1 ALA 143 HB3 0.04 -0.00 0.01 -0.04 1.41 1.43 1wm9A1 ARG 144 H -0.15 0.55 -0.09 -0.55 8.46 8.22 1wm9A1 ARG 144 HA -0.16 0.14 0.68 -0.75 4.34 4.24 1wm9A1 ARG 144 HB2 -0.25 0.04 0.15 -0.04 1.90 1.80 1wm9A1 ARG 144 HB3 -0.29 -0.06 0.02 -0.04 1.80 1.43 1wm9A1 ARG 144 HG2 -0.18 0.01 0.01 -0.04 1.67 1.46 1wm9A1 ARG 144 HG3 -0.14 -0.01 0.08 -0.04 1.67 1.56 1wm9A1 ARG 144 HD2 -0.35 -0.03 -0.04 -0.04 3.22 2.77 1wm9A1 ARG 144 HD3 -0.75 0.10 0.01 -0.04 3.22 2.54 1wm9A1 ARG 145 H -0.15 0.70 -0.05 -0.55 8.46 8.41 1wm9A1 ARG 145 HA -0.43 0.04 0.60 -0.75 4.34 3.79 1wm9A1 ARG 145 HB2 -0.22 0.08 -0.31 -0.04 1.90 1.41 1wm9A1 ARG 145 HB3 -0.75 -0.09 0.07 -0.04 1.80 0.98 1wm9A1 ARG 145 HG2 -1.20 -0.06 -0.13 -0.04 1.67 0.23 1wm9A1 ARG 145 HG3 -0.42 0.00 -0.81 -0.04 1.67 0.39 1wm9A1 ARG 145 HD2 -0.11 0.01 -0.11 -0.04 3.22 2.98 1wm9A1 ARG 145 HD3 -0.33 -0.08 -0.08 -0.04 3.22 2.69 1wm9A1 LEU 146 H 0.27 0.12 0.15 -0.55 8.37 8.37 1wm9A1 LEU 146 HA 0.17 0.16 0.62 -0.75 4.35 4.54 1wm9A1 LEU 146 HB2 0.27 -0.02 0.16 -0.04 1.64 2.00 1wm9A1 LEU 146 HB3 0.19 -0.06 0.02 -0.04 1.64 1.75 1wm9A1 LEU 146 HG 0.36 -0.01 0.02 -0.04 1.64 1.98 1wm9A1 LEU 146 HD13 0.18 0.00 0.00 -0.04 0.93 1.07 1wm9A1 LEU 146 HD23 0.35 0.02 -0.14 -0.04 0.89 1.08 1wm9A1 GLN 147 H 0.22 0.80 0.44 -0.55 8.47 9.38 1wm9A1 GLN 147 HA 0.12 0.19 0.84 -0.75 4.36 4.75 1wm9A1 GLN 147 HB2 0.30 0.04 -0.05 -0.04 2.15 2.39 1wm9A1 GLN 147 HB3 0.28 -0.13 -0.06 -0.04 2.02 2.07 1wm9A1 GLN 147 HG2 0.06 0.06 -0.65 -0.04 2.40 1.83 1wm9A1 GLN 147 HG3 0.07 0.17 -0.08 -0.04 2.39 2.51 1wm9A1 GLN 147 HE21 0.10 -0.13 -0.10 -0.04 6.97 6.80 1wm9A1 GLN 147 HE22 0.10 0.52 0.02 -0.04 7.69 8.28 1wm9A1 VAL 148 H 0.08 0.35 0.20 -0.55 8.24 8.33 1wm9A1 VAL 148 HA -0.17 0.12 0.66 -0.75 4.13 3.98 1wm9A1 VAL 148 HB -0.05 -0.01 0.12 -0.04 2.12 2.14 1wm9A1 VAL 148 HG13 -0.23 0.03 -0.03 -0.04 0.97 0.71 1wm9A1 VAL 148 HG23 0.02 -0.06 0.06 -0.04 0.95 0.93 1wm9A1 GLN 149 H -0.23 0.21 0.04 -0.55 8.47 7.94 1wm9A1 GLN 149 HA 0.15 0.11 0.30 -0.75 4.36 4.16 1wm9A1 GLN 149 HB2 -0.10 0.02 0.00 -0.04 2.15 2.04 1wm9A1 GLN 149 HB3 0.02 0.03 -0.05 -0.04 2.02 1.97 1wm9A1 GLN 149 HG2 0.06 -0.03 -0.13 -0.04 2.40 2.27 1wm9A1 GLN 149 HG3 0.24 0.03 -0.12 -0.04 2.39 2.49 1wm9A1 GLN 149 HE21 0.13 0.51 -0.09 -0.04 6.97 7.48 1wm9A1 GLN 149 HE22 0.08 -0.12 -0.09 -0.04 7.69 7.52 1wm9A1 GLU 150 H -0.01 0.06 -0.28 -0.55 8.60 7.82 1wm9A1 GLU 150 HA 0.00 0.08 0.38 -0.75 4.29 4.00 1wm9A1 GLU 150 HB2 0.01 -0.04 0.06 -0.04 2.09 2.07 1wm9A1 GLU 150 HB3 0.00 0.09 0.02 -0.04 1.99 2.06 1wm9A1 GLU 150 HG2 0.00 0.08 0.03 -0.04 2.34 2.42 1wm9A1 GLU 150 HG3 -0.00 0.03 0.04 -0.04 2.34 2.36 1wm9A1 ARG 151 H 0.01 0.14 -0.18 -0.55 8.46 7.88 1wm9A1 ARG 151 HA -0.01 0.08 0.42 -0.75 4.34 4.06 1wm9A1 ARG 151 HB2 0.02 -0.02 0.09 -0.04 1.90 1.95 1wm9A1 ARG 151 HB3 0.03 0.03 0.14 -0.04 1.80 1.97 1wm9A1 ARG 151 HG2 0.01 0.02 -0.22 -0.04 1.67 1.44 1wm9A1 ARG 151 HG3 0.00 -0.01 0.02 -0.04 1.67 1.65 1wm9A1 ARG 151 HD2 0.07 0.06 -0.00 -0.04 3.22 3.31 1wm9A1 ARG 151 HD3 0.06 0.05 -0.02 -0.04 3.22 3.27 1wm9A1 LEU 152 H 0.03 0.33 -0.14 -0.55 8.37 8.04 1wm9A1 LEU 152 HA -0.03 0.10 0.30 -0.75 4.35 3.97 1wm9A1 LEU 152 HB2 0.08 -0.00 -0.04 -0.04 1.64 1.63 1wm9A1 LEU 152 HB3 -0.02 0.07 0.01 -0.04 1.64 1.66 1wm9A1 LEU 152 HG -0.24 -0.02 -0.33 -0.04 1.64 1.01 1wm9A1 LEU 152 HD13 -0.04 0.06 -0.22 -0.04 0.93 0.69 1wm9A1 LEU 152 HD23 -0.40 -0.01 -0.19 -0.04 0.89 0.25 1wm9A1 ALA 153 H -0.05 0.38 -0.36 -0.55 8.40 7.83 1wm9A1 ALA 153 HA -0.09 0.05 0.27 -0.75 4.34 3.82 1wm9A1 ALA 153 HB3 -0.03 0.04 -0.16 -0.04 1.41 1.23 1wm9A1 VAL 154 H -0.06 0.32 -0.21 -0.55 8.24 7.74 1wm9A1 VAL 154 HA -0.07 -0.01 0.37 -0.75 4.13 3.66 1wm9A1 VAL 154 HB -0.06 0.10 0.18 -0.04 2.12 2.30 1wm9A1 VAL 154 HG13 -0.06 -0.01 -0.12 -0.04 0.97 0.74 1wm9A1 VAL 154 HG23 -0.03 0.03 0.07 -0.04 0.95 0.99 1wm9A1 GLN 155 H -0.19 0.66 -0.08 -0.55 8.47 8.31 1wm9A1 GLN 155 HA -0.35 0.01 0.40 -0.75 4.36 3.67 1wm9A1 GLN 155 HB2 -0.48 0.09 0.02 -0.04 2.15 1.74 1wm9A1 GLN 155 HB3 -1.24 0.00 -0.02 -0.04 2.02 0.72 1wm9A1 GLN 155 HG2 -0.16 -0.04 -0.02 -0.04 2.40 2.14 1wm9A1 GLN 155 HG3 -0.13 0.09 0.02 -0.04 2.39 2.33 1wm9A1 GLN 155 HE21 0.14 0.04 -0.03 -0.04 6.97 7.07 1wm9A1 GLN 155 HE22 0.04 -0.03 -0.03 -0.04 7.69 7.63 1wm9A1 ILE 156 H -0.28 0.45 -0.32 -0.55 8.25 7.56 1wm9A1 ILE 156 HA -0.23 0.06 0.35 -0.75 4.18 3.60 1wm9A1 ILE 156 HB -0.11 0.09 0.08 -0.04 1.89 1.91 1wm9A1 ILE 156 HG12 0.04 -0.01 -0.13 -0.04 1.49 1.36 1wm9A1 ILE 156 HG13 -0.12 0.13 0.00 -0.04 1.21 1.18 1wm9A1 ILE 156 HG23 -0.01 -0.02 -0.19 -0.04 0.93 0.67 1wm9A1 ILE 156 HD13 -0.10 -0.02 -0.14 -0.04 0.88 0.59 1wm9A1 ALA 157 H -0.14 0.55 -0.17 -0.55 8.40 8.10 1wm9A1 ALA 157 HA -0.10 0.00 0.26 -0.75 4.34 3.75 1wm9A1 ALA 157 HB3 -0.09 0.02 -0.01 -0.04 1.41 1.29 1wm9A1 GLU 158 H -0.16 0.62 -0.19 -0.55 8.60 8.32 1wm9A1 GLU 158 HA -0.08 -0.02 0.38 -0.75 4.29 3.82 1wm9A1 GLU 158 HB2 -0.16 0.09 0.11 -0.04 2.09 2.08 1wm9A1 GLU 158 HB3 -0.08 -0.04 -0.00 -0.04 1.99 1.83 1wm9A1 GLU 158 HG2 -0.06 -0.07 -0.01 -0.04 2.34 2.16 1wm9A1 GLU 158 HG3 -0.09 0.20 0.05 -0.04 2.34 2.46 1wm9A1 ALA 159 H -0.19 0.57 -0.26 -0.55 8.40 7.98 1wm9A1 ALA 159 HA -0.00 0.01 0.41 -0.75 4.34 4.00 1wm9A1 ALA 159 HB3 0.06 0.04 0.08 -0.04 1.41 1.55 1wm9A1 ILE 160 H -0.07 0.46 -0.27 -0.55 8.25 7.82 1wm9A1 ILE 160 HA -0.10 0.04 0.44 -0.75 4.18 3.80 1wm9A1 ILE 160 HB -0.08 0.12 0.07 -0.04 1.89 1.97 1wm9A1 ILE 160 HG12 0.00 -0.05 -0.05 -0.04 1.49 1.35 1wm9A1 ILE 160 HG13 -0.00 0.13 0.00 -0.04 1.21 1.30 1wm9A1 ILE 160 HG23 -0.15 -0.02 -0.13 -0.04 0.93 0.59 1wm9A1 ILE 160 HD13 0.12 -0.02 -0.11 -0.04 0.88 0.83 1wm9A1 GLN 161 H -0.08 0.46 -0.18 -0.55 8.47 8.12 1wm9A1 GLN 161 HA -0.06 0.01 0.40 -0.75 4.36 3.96 1wm9A1 GLN 161 HB2 -0.06 -0.04 0.04 -0.04 2.15 2.05 1wm9A1 GLN 161 HB3 -0.05 0.14 0.15 -0.04 2.02 2.21 1wm9A1 GLN 161 HG2 -0.03 -0.06 -0.04 -0.04 2.40 2.23 1wm9A1 GLN 161 HG3 -0.03 0.05 -0.22 -0.04 2.39 2.15 1wm9A1 GLN 161 HE21 0.00 0.19 -0.06 -0.04 6.97 7.05 1wm9A1 GLN 161 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 1wm9A1 GLU 162 H -0.05 0.44 -0.29 -0.55 8.60 8.16 1wm9A1 GLU 162 HA -0.03 0.03 0.39 -0.75 4.29 3.93 1wm9A1 GLU 162 HB2 -0.02 0.01 0.09 -0.04 2.09 2.13 1wm9A1 GLU 162 HB3 -0.02 0.12 0.12 -0.04 1.99 2.17 1wm9A1 GLU 162 HG2 -0.02 0.03 -0.20 -0.04 2.34 2.10 1wm9A1 GLU 162 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.27 1wm9A1 VAL 163 H -0.06 0.33 -0.22 -0.55 8.24 7.73 1wm9A1 VAL 163 HA -0.06 0.06 0.45 -0.75 4.13 3.83 1wm9A1 VAL 163 HB -0.12 0.01 0.10 -0.04 2.12 2.07 1wm9A1 VAL 163 HG13 -0.13 -0.02 -0.17 -0.04 0.97 0.61 1wm9A1 VAL 163 HG23 -0.07 0.04 -0.01 -0.04 0.95 0.87 1wm9A1 LEU 164 H -0.08 0.43 -0.12 -0.55 8.37 8.05 1wm9A1 LEU 164 HA -0.04 0.21 0.84 -0.75 4.35 4.61 1wm9A1 LEU 164 HB2 -0.10 0.04 -0.05 -0.04 1.64 1.48 1wm9A1 LEU 164 HB3 -0.01 -0.01 -0.08 -0.04 1.64 1.50 1wm9A1 LEU 164 HG -0.19 -0.00 -0.15 -0.04 1.64 1.25 1wm9A1 LEU 164 HD13 -0.44 -0.02 -0.09 -0.04 0.93 0.34 1wm9A1 LEU 164 HD23 -0.09 0.02 -0.41 -0.04 0.89 0.36 1wm9A1 GLU 165 H -0.03 0.36 -0.10 -0.55 8.60 8.28 1wm9A1 GLU 165 HA -0.01 0.07 0.38 -0.75 4.29 3.97 1wm9A1 GLU 165 HB2 0.00 0.09 -0.08 -0.04 2.09 2.06 1wm9A1 GLU 165 HB3 0.00 -0.08 0.18 -0.04 1.99 2.05 1wm9A1 GLU 165 HG2 -0.01 0.02 0.05 -0.04 2.34 2.36 1wm9A1 GLU 165 HG3 -0.02 0.08 -0.20 -0.04 2.34 2.17 1wm9A1 PRO 166 HA 0.09 0.07 0.47 -0.51 4.44 4.56 1wm9A1 PRO 166 HB2 0.18 0.09 0.08 -0.04 2.28 2.60 1wm9A1 PRO 166 HB3 0.17 0.02 -0.06 -0.04 2.02 2.11 1wm9A1 PRO 166 HG2 0.01 -0.12 -0.29 -0.04 2.03 1.59 1wm9A1 PRO 166 HG3 -0.03 0.02 -0.18 -0.04 2.03 1.80 1wm9A1 PRO 166 HD2 -0.02 0.06 0.13 -0.04 3.68 3.81 1wm9A1 PRO 166 HD3 -0.04 0.07 -0.09 -0.04 3.65 3.55 1wm9A1 GLN 167 H 0.10 0.54 0.18 -0.55 8.47 8.75 1wm9A1 GLN 167 HA 0.06 0.10 0.55 -0.75 4.36 4.31 1wm9A1 GLN 167 HB2 0.09 0.08 0.12 -0.04 2.15 2.40 1wm9A1 GLN 167 HB3 0.07 -0.13 0.12 -0.04 2.02 2.04 1wm9A1 GLN 167 HG2 0.04 -0.03 0.08 -0.04 2.40 2.45 1wm9A1 GLN 167 HG3 0.06 0.13 0.03 -0.04 2.39 2.56 1wm9A1 GLN 167 HE21 0.02 -0.10 0.07 -0.04 6.97 6.93 1wm9A1 GLN 167 HE22 0.04 0.26 0.22 -0.04 7.69 8.17 1wm9A1 GLY 168 H 0.12 0.33 -0.11 -0.55 8.43 8.22 1wm9A1 GLY 168 HA2 0.08 0.07 0.30 -0.51 4.01 3.95 1wm9A1 GLY 168 HA3 0.31 -0.14 0.43 -0.51 4.01 4.10 1wm9A1 VAL 169 H -0.13 0.41 0.21 -0.55 8.24 8.18 1wm9A1 VAL 169 HA -0.64 0.28 1.07 -0.75 4.13 4.08 1wm9A1 VAL 169 HB -0.19 -0.09 -0.02 -0.04 2.12 1.78 1wm9A1 VAL 169 HG13 -0.21 0.03 -0.03 -0.04 0.97 0.72 1wm9A1 VAL 169 HG23 -0.10 0.02 -0.27 -0.04 0.95 0.55 1wm9A1 GLY 170 H -0.97 0.94 0.46 -0.55 8.43 8.32 1wm9A1 GLY 170 HA2 -0.20 0.23 1.13 -0.51 4.01 4.66 1wm9A1 GLY 170 HA3 -0.65 -0.02 0.36 -0.51 4.01 3.18 1wm9A1 VAL 171 H 0.06 0.57 0.36 -0.55 8.24 8.68 1wm9A1 VAL 171 HA 0.12 0.38 1.12 -0.75 4.13 4.99 1wm9A1 VAL 171 HB -0.02 -0.03 0.15 -0.04 2.12 2.18 1wm9A1 VAL 171 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.74 1wm9A1 VAL 171 HG23 -0.08 -0.03 -0.23 -0.04 0.95 0.57 1wm9A1 VAL 172 H 0.23 0.72 0.37 -0.55 8.24 9.01 1wm9A1 VAL 172 HA 0.10 0.23 1.14 -0.75 4.13 4.84 1wm9A1 VAL 172 HB 0.19 -0.04 0.14 -0.04 2.12 2.37 1wm9A1 VAL 172 HG13 0.11 0.01 -0.16 -0.04 0.97 0.89 1wm9A1 VAL 172 HG23 0.08 -0.01 -0.15 -0.04 0.95 0.83 1wm9A1 VAL 173 H 0.04 0.75 0.34 -0.55 8.24 8.82 1wm9A1 VAL 173 HA -0.05 0.27 1.12 -0.75 4.13 4.72 1wm9A1 VAL 173 HB -0.02 -0.09 0.06 -0.04 2.12 2.03 1wm9A1 VAL 173 HG13 -0.26 0.00 -0.23 -0.04 0.97 0.45 1wm9A1 VAL 173 HG23 -0.12 -0.01 -0.26 -0.04 0.95 0.52 1wm9A1 GLU 174 H 0.08 0.74 0.33 -0.55 8.60 9.20 1wm9A1 GLU 174 HA 0.11 0.37 1.15 -0.75 4.29 5.16 1wm9A1 GLU 174 HB2 0.13 -0.01 -0.06 -0.04 2.09 2.11 1wm9A1 GLU 174 HB3 0.11 -0.05 0.16 -0.04 1.99 2.17 1wm9A1 GLU 174 HG2 0.06 -0.04 -0.16 -0.04 2.34 2.16 1wm9A1 GLU 174 HG3 0.07 0.03 -0.08 -0.04 2.34 2.33 1wm9A1 GLY 175 H 0.15 0.54 0.30 -0.55 8.43 8.87 1wm9A1 GLY 175 HA2 -0.03 0.22 0.92 -0.51 4.01 4.61 1wm9A1 GLY 175 HA3 0.20 -0.04 0.17 -0.51 4.01 3.83 1wm9A1 VAL 176 H -0.40 0.67 0.44 -0.55 8.24 8.39 1wm9A1 VAL 176 HA 0.01 0.16 0.92 -0.75 4.13 4.46 1wm9A1 VAL 176 HB -0.18 0.05 0.06 -0.04 2.12 2.01 1wm9A1 VAL 176 HG13 -0.13 0.04 0.01 -0.04 0.97 0.85 1wm9A1 VAL 176 HG23 -0.98 0.02 0.05 -0.04 0.95 0.00 1wm9A1 HIS 177 H 0.14 0.27 0.13 -0.55 8.41 8.40 1wm9A1 HIS 177 HA 0.06 0.20 1.13 -0.75 4.63 5.27 1wm9A1 HIS 177 HB2 -0.03 0.03 0.12 -0.04 3.26 3.34 1wm9A1 HIS 177 HB3 -0.01 -0.07 0.02 -0.04 3.20 3.10 1wm9A1 HIS 177 HD2 -0.04 0.08 -0.37 -0.04 6.97 6.59 1wm9A1 HIS 177 HE1 -0.66 -0.16 -0.06 -0.04 7.75 6.82 1wm9A1 LEU 178 H 0.13 0.67 0.31 -0.55 8.37 8.93 1wm9A1 LEU 178 HA 0.08 0.07 0.53 -0.75 4.35 4.27 1wm9A1 LEU 178 HB2 0.15 0.19 0.15 -0.04 1.64 2.09 1wm9A1 LEU 178 HB3 0.11 -0.01 0.10 -0.04 1.64 1.79 1wm9A1 LEU 178 HG 0.33 0.04 0.02 -0.04 1.64 1.99 1wm9A1 LEU 178 HD13 0.14 0.01 0.04 -0.04 0.93 1.08 1wm9A1 LEU 178 HD23 0.16 -0.00 -0.00 -0.04 0.89 1.00 1wm9A1 CYS 179 H 0.10 0.14 -0.21 -0.55 8.50 7.99 1wm9A1 CYS 179 HA -0.05 0.15 0.39 -0.75 4.58 4.31 1wm9A1 CYS 179 HB2 -0.59 0.06 0.06 -0.04 2.97 2.46 1wm9A1 CYS 179 HB3 0.01 -0.02 0.04 -0.04 2.97 2.96 1wm9A1 MET 180 H 0.03 0.24 -0.62 -0.55 8.47 7.58 1wm9A1 MET 180 HA -0.03 0.12 0.81 -0.75 4.52 4.66 1wm9A1 MET 180 HB2 -0.02 -0.10 -0.03 -0.04 2.15 1.96 1wm9A1 MET 180 HB3 0.02 0.20 0.10 -0.04 2.03 2.30 1wm9A1 MET 180 HG2 -0.01 0.07 -0.03 -0.04 2.63 2.61 1wm9A1 MET 180 HG3 -0.02 -0.05 0.11 -0.04 2.56 2.56 1wm9A1 MET 180 HE3 -0.14 -0.01 -0.04 -0.04 2.10 1.87 1wm9A1 MET 181 H 0.03 -0.02 0.02 -0.55 8.47 7.95 1wm9A1 MET 181 HA 0.00 0.33 0.85 -0.75 4.52 4.95 1wm9A1 MET 181 HB2 0.04 -0.11 0.14 -0.04 2.15 2.17 1wm9A1 MET 181 HB3 0.01 0.03 0.04 -0.04 2.03 2.07 1wm9A1 MET 181 HG2 -0.00 0.30 -0.04 -0.04 2.63 2.85 1wm9A1 MET 181 HG3 0.02 0.08 -0.01 -0.04 2.56 2.62 1wm9A1 MET 181 HE3 -0.01 -0.08 -0.33 -0.04 2.10 1.64 1wm9A1 MET 182 H 0.03 0.47 0.30 -0.55 8.47 8.73 1wm9A1 MET 182 HA 0.03 0.09 0.46 -0.75 4.52 4.35 1wm9A1 MET 182 HB2 0.06 -0.09 0.16 -0.04 2.15 2.23 1wm9A1 MET 182 HB3 0.05 0.14 0.12 -0.04 2.03 2.30 1wm9A1 MET 182 HG2 0.06 -0.00 -0.05 -0.04 2.63 2.59 1wm9A1 MET 182 HG3 0.05 0.01 0.12 -0.04 2.56 2.69 1wm9A1 MET 182 HE3 0.05 0.00 0.02 -0.04 2.10 2.13 1wm9A1 ARG 183 H 0.01 0.13 -0.44 -0.55 8.46 7.61 1wm9A1 ARG 183 HA 0.02 0.18 0.49 -0.75 4.34 4.28 1wm9A1 ARG 183 HB2 0.03 -0.12 0.11 -0.04 1.90 1.88 1wm9A1 ARG 183 HB3 0.04 0.13 -0.14 -0.04 1.80 1.78 1wm9A1 ARG 183 HG2 0.01 -0.06 -0.18 -0.04 1.67 1.40 1wm9A1 ARG 183 HG3 -0.05 0.18 -0.19 -0.04 1.67 1.56 1wm9A1 ARG 183 HD2 0.06 0.04 -0.05 -0.04 3.22 3.23 1wm9A1 ARG 183 HD3 -0.09 -0.08 -0.02 -0.04 3.22 2.99 1wm9A1 GLY 184 H 0.02 0.13 0.09 -0.55 8.43 8.12 1wm9A1 GLY 184 HA2 0.02 0.04 0.35 -0.51 4.01 3.90 1wm9A1 GLY 184 HA3 0.00 0.00 0.41 -0.51 4.01 3.92 1wm9A1 VAL 185 H -0.00 0.11 0.27 -0.55 8.24 8.07 1wm9A1 VAL 185 HA 0.01 0.05 0.44 -0.75 4.13 3.88 1wm9A1 VAL 185 HB 0.00 -0.02 0.11 -0.04 2.12 2.18 1wm9A1 VAL 185 HG13 0.00 -0.01 0.10 -0.04 0.97 1.02 1wm9A1 VAL 185 HG23 -0.01 -0.04 0.12 -0.04 0.95 0.99 1wm9A1 GLU 186 H -0.00 0.40 -0.24 -0.55 8.60 8.21 1wm9A1 GLU 186 HA 0.00 0.11 0.20 -0.75 4.29 3.85 1wm9A1 GLU 186 HB2 0.01 0.05 -0.26 -0.04 2.09 1.85 1wm9A1 GLU 186 HB3 0.01 -0.04 0.10 -0.04 1.99 2.02 1wm9A1 GLU 186 HG2 0.01 0.04 -0.43 -0.04 2.34 1.92 1wm9A1 GLU 186 HG3 0.01 0.08 -0.72 -0.04 2.34 1.67 1wm9A1 LYS 187 H 0.00 0.13 -0.10 -0.55 8.42 7.90 1wm9A1 LYS 187 HA 0.01 0.04 0.54 -0.75 4.32 4.16 1wm9A1 LYS 187 HB2 0.00 0.00 0.05 -0.04 1.87 1.88 1wm9A1 LYS 187 HB3 0.02 -0.16 0.03 -0.04 1.79 1.64 1wm9A1 LYS 187 HG2 0.01 0.06 -0.04 -0.04 1.46 1.45 1wm9A1 LYS 187 HG3 0.01 -0.05 0.02 -0.04 1.46 1.39 1wm9A1 LYS 187 HD2 0.03 -0.08 0.05 -0.04 1.69 1.64 1wm9A1 LYS 187 HD3 0.02 0.10 0.02 -0.04 1.68 1.78 1wm9A1 LYS 187 HE2 0.01 0.08 0.02 -0.04 2.99 3.06 1wm9A1 LYS 187 HE3 0.01 -0.05 0.02 -0.04 2.99 2.93 1wm9A1 GLN 188 H -0.02 0.01 0.23 -0.55 8.47 8.15 1wm9A1 GLN 188 HA -0.06 0.25 0.94 -0.75 4.36 4.73 1wm9A1 GLN 188 HB2 -0.31 -0.05 0.07 -0.04 2.15 1.82 1wm9A1 GLN 188 HB3 -0.20 0.00 0.04 -0.04 2.02 1.82 1wm9A1 GLN 188 HG2 -0.05 0.09 -0.00 -0.04 2.40 2.40 1wm9A1 GLN 188 HG3 -0.07 -0.03 0.01 -0.04 2.39 2.26 1wm9A1 GLN 188 HE21 -0.01 0.12 -0.07 -0.04 6.97 6.98 1wm9A1 GLN 188 HE22 -0.01 0.58 -0.17 -0.04 7.69 8.05 1wm9A1 HIS 189 H 0.03 -0.00 0.14 -0.55 8.41 8.03 1wm9A1 HIS 189 HA 0.00 0.26 0.78 -0.75 4.63 4.92 1wm9A1 HIS 189 HB2 0.00 -0.03 0.08 -0.04 3.26 3.27 1wm9A1 HIS 189 HB3 0.00 0.03 0.14 -0.04 3.20 3.32 1wm9A1 HIS 189 HD2 0.00 -0.02 0.05 -0.04 6.97 6.96 1wm9A1 HIS 189 HE1 0.01 0.01 -0.02 -0.04 7.75 7.71 1wm9A1 SER 190 H 0.03 0.02 -0.32 -0.55 8.46 7.65 1wm9A1 SER 190 HA 0.04 0.14 0.58 -0.75 4.49 4.49 1wm9A1 SER 190 HB2 0.02 -0.04 0.01 -0.04 3.95 3.89 1wm9A1 SER 190 HB3 0.00 -0.00 -0.04 -0.04 3.93 3.85 1wm9A1 ARG 191 H 0.01 0.28 0.25 -0.55 8.46 8.45 1wm9A1 ARG 191 HA 0.03 0.16 0.75 -0.75 4.34 4.52 1wm9A1 ARG 191 HB2 0.02 -0.02 -0.01 -0.04 1.90 1.85 1wm9A1 ARG 191 HB3 0.03 -0.01 -0.06 -0.04 1.80 1.71 1wm9A1 ARG 191 HG2 -0.00 0.08 -0.19 -0.04 1.67 1.51 1wm9A1 ARG 191 HG3 0.02 0.08 -0.26 -0.04 1.67 1.47 1wm9A1 ARG 191 HD2 0.01 -0.03 -0.12 -0.04 3.22 3.04 1wm9A1 ARG 191 HD3 0.02 0.02 -0.09 -0.04 3.22 3.13 1wm9A1 THR 192 H 0.08 0.67 0.32 -0.55 8.28 8.81 1wm9A1 THR 192 HA 0.00 0.20 1.11 -0.75 4.39 4.94 1wm9A1 THR 192 HB 0.05 -0.02 0.08 -0.04 4.32 4.39 1wm9A1 THR 192 HG23 -0.04 -0.01 -0.18 -0.04 1.22 0.95 1wm9A1 VAL 193 H 0.02 0.20 0.18 -0.55 8.24 8.09 1wm9A1 VAL 193 HA 0.06 0.41 1.23 -0.75 4.13 5.08 1wm9A1 VAL 193 HB 0.02 -0.04 0.15 -0.04 2.12 2.21 1wm9A1 VAL 193 HG13 0.03 0.00 -0.16 -0.04 0.97 0.81 1wm9A1 VAL 193 HG23 0.04 -0.00 -0.13 -0.04 0.95 0.82 1wm9A1 THR 194 H 0.05 0.63 0.37 -0.55 8.28 8.77 1wm9A1 THR 194 HA 0.02 0.18 0.84 -0.75 4.39 4.67 1wm9A1 THR 194 HB 0.01 0.02 0.09 -0.04 4.32 4.40 1wm9A1 THR 194 HG23 0.01 -0.05 -0.27 -0.04 1.22 0.87 1wm9A1 SER 195 H 0.02 0.27 0.25 -0.55 8.46 8.46 1wm9A1 SER 195 HA 0.04 0.15 0.65 -0.75 4.49 4.58 1wm9A1 SER 195 HB2 0.11 0.08 0.19 -0.04 3.95 4.29 1wm9A1 SER 195 HB3 0.07 0.03 -0.03 -0.04 3.93 3.96 1wm9A1 ALA 196 H 0.05 0.62 0.33 -0.55 8.40 8.86 1wm9A1 ALA 196 HA 0.02 0.10 0.67 -0.75 4.34 4.37 1wm9A1 ALA 196 HB3 -0.03 0.01 -0.16 -0.04 1.41 1.19 1wm9A1 MET 197 H 0.03 0.24 0.12 -0.55 8.47 8.31 1wm9A1 MET 197 HA 0.04 0.26 1.06 -0.75 4.52 5.13 1wm9A1 MET 197 HB2 0.08 -0.02 0.04 -0.04 2.15 2.21 1wm9A1 MET 197 HB3 0.15 0.01 -0.48 -0.04 2.03 1.67 1wm9A1 MET 197 HG2 0.12 -0.12 -0.31 -0.04 2.63 2.28 1wm9A1 MET 197 HG3 0.14 0.07 -0.09 -0.04 2.56 2.63 1wm9A1 MET 197 HE3 0.34 -0.02 -0.11 -0.04 2.10 2.28 1wm9A1 LEU 198 H -0.03 0.85 0.35 -0.55 8.37 8.99 1wm9A1 LEU 198 HA 0.02 0.22 0.95 -0.75 4.35 4.79 1wm9A1 LEU 198 HB2 -0.06 -0.05 0.06 -0.04 1.64 1.55 1wm9A1 LEU 198 HB3 -0.02 0.03 0.06 -0.04 1.64 1.67 1wm9A1 LEU 198 HG -0.05 -0.06 -0.35 -0.04 1.64 1.14 1wm9A1 LEU 198 HD13 -0.06 0.02 -0.23 -0.04 0.93 0.62 1wm9A1 LEU 198 HD23 -0.02 0.05 -0.06 -0.04 0.89 0.82 1wm9A1 GLY 199 H 0.03 0.20 0.17 -0.55 8.43 8.27 1wm9A1 GLY 199 HA2 0.04 0.11 0.41 -0.51 4.01 4.07 1wm9A1 GLY 199 HA3 0.07 0.20 0.52 -0.51 4.01 4.28 1wm9A1 VAL 200 H 0.13 0.66 0.50 -0.55 8.24 8.98 1wm9A1 VAL 200 HA 0.05 0.01 0.40 -0.75 4.13 3.84 1wm9A1 VAL 200 HB 0.01 -0.06 0.08 -0.04 2.12 2.10 1wm9A1 VAL 200 HG13 0.05 0.14 0.10 -0.04 0.97 1.21 1wm9A1 VAL 200 HG23 0.13 0.01 -0.22 -0.04 0.95 0.83 1wm9A1 PHE 201 H 0.40 0.32 -0.17 -0.55 8.34 8.33 1wm9A1 PHE 201 HA 0.02 0.05 0.33 -0.75 4.62 4.27 1wm9A1 PHE 201 HB2 -0.02 0.18 -0.01 -0.04 3.15 3.26 1wm9A1 PHE 201 HB3 0.00 -0.01 -0.08 -0.04 3.06 2.93 1wm9A1 PHE 201 HD2 -0.08 -0.06 -0.15 -0.04 7.28 6.95 1wm9A1 PHE 201 HE2 -0.48 -0.02 -0.19 -0.04 7.38 6.65 1wm9A1 PHE 201 HZ -0.19 -0.01 -0.38 -0.04 7.32 6.70 1wm9A1 ARG 202 H 0.13 0.29 -0.64 -0.55 8.46 7.69 1wm9A1 ARG 202 HA 0.08 0.14 0.63 -0.75 4.34 4.45 1wm9A1 ARG 202 HB2 0.06 0.18 -0.26 -0.04 1.90 1.84 1wm9A1 ARG 202 HB3 0.06 0.05 -0.07 -0.04 1.80 1.79 1wm9A1 ARG 202 HG2 0.03 -0.02 -0.22 -0.04 1.67 1.43 1wm9A1 ARG 202 HG3 0.04 -0.02 -0.05 -0.04 1.67 1.60 1wm9A1 ARG 202 HD2 0.02 -0.04 -0.00 -0.04 3.22 3.16 1wm9A1 ARG 202 HD3 0.03 0.04 0.06 -0.04 3.22 3.31 1wm9A1 GLU 203 H 0.05 0.32 -0.02 -0.55 8.60 8.40 1wm9A1 GLU 203 HA 0.02 0.16 0.58 -0.75 4.29 4.30 1wm9A1 GLU 203 HB2 0.03 0.00 0.02 -0.04 2.09 2.10 1wm9A1 GLU 203 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 1wm9A1 GLU 203 HG2 0.03 0.02 -0.03 -0.04 2.34 2.32 1wm9A1 GLU 203 HG3 0.02 -0.00 -0.01 -0.04 2.34 2.30 1wm9A1 ASN 204 H 0.01 0.50 -0.14 -0.55 8.53 8.36 1wm9A1 ASN 204 HA -0.01 0.12 0.89 -0.75 4.76 5.01 1wm9A1 ASN 204 HB2 -0.02 0.02 0.08 -0.04 2.88 2.92 1wm9A1 ASN 204 HB3 -0.06 0.14 0.22 -0.04 2.79 3.05 1wm9A1 ASN 204 HD21 -0.03 0.02 0.00 -0.04 7.03 6.98 1wm9A1 ASN 204 HD22 -0.02 0.06 0.02 -0.04 7.74 7.75 1wm9A1 GLN 205 H -0.01 0.27 0.09 -0.55 8.47 8.27 1wm9A1 GLN 205 HA -0.00 0.15 0.33 -0.75 4.36 4.08 1wm9A1 GLN 205 HB2 -0.00 0.10 0.07 -0.04 2.15 2.27 1wm9A1 GLN 205 HB3 -0.01 -0.01 0.15 -0.04 2.02 2.10 1wm9A1 GLN 205 HG2 -0.01 0.04 -0.04 -0.04 2.40 2.35 1wm9A1 GLN 205 HG3 -0.02 -0.02 -0.36 -0.04 2.39 1.95 1wm9A1 GLN 205 HE21 -0.01 0.03 -0.04 -0.04 6.97 6.91 1wm9A1 GLN 205 HE22 -0.01 -0.00 -0.11 -0.04 7.69 7.52 1wm9A1 LYS 206 H -0.03 0.12 -0.11 -0.55 8.42 7.85 1wm9A1 LYS 206 HA -0.04 0.10 0.42 -0.75 4.32 4.06 1wm9A1 LYS 206 HB2 -0.04 -0.02 0.05 -0.04 1.87 1.83 1wm9A1 LYS 206 HB3 -0.04 0.05 -0.02 -0.04 1.79 1.74 1wm9A1 LYS 206 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 1wm9A1 LYS 206 HG3 -0.02 0.05 0.01 -0.04 1.46 1.46 1wm9A1 LYS 206 HD2 -0.03 0.03 0.01 -0.04 1.69 1.66 1wm9A1 LYS 206 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 1wm9A1 LYS 206 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1wm9A1 LYS 206 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 1wm9A1 THR 207 H -0.08 0.12 -0.37 -0.55 8.28 7.39 1wm9A1 THR 207 HA -0.16 0.05 0.35 -0.75 4.39 3.88 1wm9A1 THR 207 HB -0.22 0.30 0.04 -0.04 4.32 4.40 1wm9A1 THR 207 HG23 -0.68 -0.02 -0.22 -0.04 1.22 0.26 1wm9A1 ARG 208 H -0.08 0.47 -0.14 -0.55 8.46 8.15 1wm9A1 ARG 208 HA 0.04 0.00 0.41 -0.75 4.34 4.04 1wm9A1 ARG 208 HB2 0.05 0.36 0.13 -0.04 1.90 2.40 1wm9A1 ARG 208 HB3 0.02 0.02 0.13 -0.04 1.80 1.93 1wm9A1 ARG 208 HG2 0.09 -0.06 -0.18 -0.04 1.67 1.47 1wm9A1 ARG 208 HG3 0.22 -0.09 0.02 -0.04 1.67 1.78 1wm9A1 ARG 208 HD2 0.10 -0.09 -0.05 -0.04 3.22 3.15 1wm9A1 ARG 208 HD3 0.11 0.20 0.04 -0.04 3.22 3.53 1wm9A1 GLU 209 H -0.02 0.59 -0.12 -0.55 8.60 8.50 1wm9A1 GLU 209 HA -0.01 0.01 0.34 -0.75 4.29 3.87 1wm9A1 GLU 209 HB2 -0.02 0.06 0.10 -0.04 2.09 2.19 1wm9A1 GLU 209 HB3 -0.03 0.07 0.14 -0.04 1.99 2.13 1wm9A1 GLU 209 HG2 -0.04 -0.01 -0.19 -0.04 2.34 2.06 1wm9A1 GLU 209 HG3 -0.03 -0.02 -0.00 -0.04 2.34 2.25 1wm9A1 GLU 210 H -0.04 0.51 -0.26 -0.55 8.60 8.26 1wm9A1 GLU 210 HA -0.10 0.02 0.38 -0.75 4.29 3.84 1wm9A1 GLU 210 HB2 -0.05 0.04 0.09 -0.04 2.09 2.13 1wm9A1 GLU 210 HB3 -0.03 0.07 0.09 -0.04 1.99 2.08 1wm9A1 GLU 210 HG2 0.07 0.00 -0.21 -0.04 2.34 2.15 1wm9A1 GLU 210 HG3 -0.11 -0.02 0.01 -0.04 2.34 2.18 1wm9A1 PHE 211 H 0.13 0.47 -0.24 -0.55 8.34 8.14 1wm9A1 PHE 211 HA 0.18 0.01 0.37 -0.75 4.62 4.42 1wm9A1 PHE 211 HB2 0.15 -0.03 0.04 -0.04 3.15 3.27 1wm9A1 PHE 211 HB3 0.08 0.21 0.17 -0.04 3.06 3.48 1wm9A1 PHE 211 HD2 0.23 0.02 -0.07 -0.04 7.28 7.42 1wm9A1 PHE 211 HE2 0.10 -0.02 -0.37 -0.04 7.38 7.06 1wm9A1 PHE 211 HZ 0.08 0.14 -0.38 -0.04 7.32 7.12 1wm9A1 LEU 212 H 0.01 0.58 -0.12 -0.55 8.37 8.29 1wm9A1 LEU 212 HA -0.40 0.01 0.30 -0.75 4.35 3.50 1wm9A1 LEU 212 HB2 -0.06 0.08 0.08 -0.04 1.64 1.69 1wm9A1 LEU 212 HB3 -0.11 -0.04 -0.02 -0.04 1.64 1.43 1wm9A1 LEU 212 HG 0.03 0.20 0.00 -0.04 1.64 1.83 1wm9A1 LEU 212 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 1wm9A1 LEU 212 HD23 -0.22 -0.02 -0.10 -0.04 0.89 0.51 1wm9A1 SER 213 H -0.09 0.58 -0.21 -0.55 8.46 8.18 1wm9A1 SER 213 HA -0.10 -0.01 0.40 -0.75 4.49 4.03 1wm9A1 SER 213 HB2 -0.19 0.12 0.12 -0.04 3.95 3.96 1wm9A1 SER 213 HB3 -0.14 -0.06 0.02 -0.04 3.93 3.71 1wm9A1 HIS 214 H -0.06 0.43 -0.36 -0.55 8.41 7.88 1wm9A1 HIS 214 HA -0.04 0.01 0.38 -0.75 4.63 4.23 1wm9A1 HIS 214 HB2 0.02 0.24 0.13 -0.04 3.26 3.62 1wm9A1 HIS 214 HB3 0.01 -0.07 -0.02 -0.04 3.20 3.08 1wm9A1 HIS 214 HD2 0.09 -0.04 -0.13 -0.04 6.97 6.84 1wm9A1 HIS 214 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.66 1wm9A1 LEU 215 H -0.14 0.31 -0.51 -0.55 8.37 7.48 1wm9A1 LEU 215 HA -0.19 0.05 0.52 -0.75 4.35 3.97 1wm9A1 LEU 215 HB2 -0.25 0.15 0.02 -0.04 1.64 1.52 1wm9A1 LEU 215 HB3 -0.40 -0.09 0.05 -0.04 1.64 1.16 1wm9A1 LEU 215 HG -0.52 0.20 -0.05 -0.04 1.64 1.23 1wm9A1 LEU 215 HD13 -0.45 -0.03 -0.09 -0.04 0.93 0.32 1wm9A1 LEU 215 HD23 -0.27 -0.03 -0.20 -0.04 0.89 0.35 1wm9A1 ARG 216 H -0.08 0.30 -0.49 -0.55 8.46 7.64 1wm9A1 ARG 216 HA -0.06 0.10 0.40 -0.75 4.34 4.02 1wm9A1 ARG 216 HB2 -0.07 0.07 0.09 -0.04 1.90 1.95 1wm9A1 ARG 216 HB3 -0.05 -0.01 0.07 -0.04 1.80 1.78 1wm9A1 ARG 216 HG2 -0.04 -0.03 0.01 -0.04 1.67 1.56 1wm9A1 ARG 216 HG3 -0.05 0.00 -0.04 -0.04 1.67 1.54 1wm9A1 ARG 216 HD2 -0.04 -0.04 -0.04 -0.04 3.22 3.06 1wm9A1 ARG 216 HD3 -0.06 0.03 -0.07 -0.04 3.22 3.07