============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 18 0.840 13.107 -44.554 5.191 -99.200 -91.000 TYR 19 0.840 7.248 -39.814 0.537 -99.200 -91.000 HIS 23 0.900 13.891 -29.112 13.409 -99.200 -91.000 TRP 25 1.040 5.939 -28.714 10.712 -99.200 -91.000 TRP6 25 1.020 4.379 -27.748 12.210 -99.200 -91.000 HIS 27 0.900 13.238 -23.472 7.623 -99.200 -91.000 PHE 64 1.000 28.887 -50.855 7.148 -99.200 -91.000 PHE 68 1.000 16.647 -52.707 11.379 -99.200 -91.000 PHE 79 1.000 15.963 -37.798 -6.714 -99.200 -91.000 TRP 90 1.040 22.752 -45.688 -6.843 -99.200 -91.000 TRP6 90 1.020 21.526 -46.138 -4.853 -99.200 -91.000 TRP 91 1.040 20.123 -37.922 -4.514 -99.200 -91.000 TRP6 91 1.020 19.657 -36.723 -2.508 -99.200 -91.000 PHE 117 1.000 25.387 -37.706 -0.756 -99.200 -91.000 PHE 119 1.000 20.734 -39.167 6.250 -99.200 -91.000 HIS 124 0.900 18.262 -27.924 23.037 -99.200 -91.000 HIS 128 0.900 15.325 -40.500 16.812 -99.200 -91.000 TYR 130 0.840 19.214 -38.739 11.898 -99.200 -91.000 TYR 134 0.840 31.232 -34.436 -0.962 -99.200 -91.000 HIS 137 0.900 35.304 -42.799 -0.797 -99.200 -91.000 TYR 147 0.840 27.404 -30.042 8.485 -99.200 -91.000 HIS 151 0.900 23.240 -20.554 -4.453 -99.200 -91.000 HIS 183 0.900 -14.818 -34.438 -6.660 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wbcA1 ASP 1 HA -0.00 -0.08 0.12 -0.75 4.63 3.91 2wbcA1 ASP 1 HB2 -0.00 -0.01 0.04 -0.04 2.71 2.70 2wbcA1 ASP 1 HB3 0.00 0.03 -0.05 -0.04 2.70 2.63 2wbcA1 ASP 2 H 0.00 0.05 0.05 -0.55 8.40 7.95 2wbcA1 ASP 2 HA 0.02 0.00 0.42 -0.75 4.63 4.32 2wbcA1 ASP 2 HB2 0.02 0.05 -0.26 -0.04 2.71 2.48 2wbcA1 ASP 2 HB3 0.03 -0.04 0.23 -0.04 2.70 2.89 2wbcA1 ASP 3 H -0.02 0.06 0.05 -0.55 8.40 7.94 2wbcA1 ASP 3 HA 0.00 0.18 0.96 -0.75 4.63 5.02 2wbcA1 ASP 3 HB2 -0.09 -0.06 -0.05 -0.04 2.71 2.46 2wbcA1 ASP 3 HB3 -0.05 0.02 0.02 -0.04 2.70 2.66 2wbcA1 LEU 4 H -0.07 0.65 0.30 -0.55 8.37 8.71 2wbcA1 LEU 4 HA -0.15 0.04 0.50 -0.75 4.35 3.99 2wbcA1 LEU 4 HB2 -0.17 0.08 0.19 -0.04 1.64 1.70 2wbcA1 LEU 4 HB3 -0.36 -0.03 -0.06 -0.04 1.64 1.15 2wbcA1 LEU 4 HG -0.29 -0.01 -0.09 -0.04 1.64 1.22 2wbcA1 LEU 4 HD13 -1.19 -0.01 -0.08 -0.04 0.93 -0.39 2wbcA1 LEU 4 HD23 -0.10 0.03 -0.25 -0.04 0.89 0.53 2wbcA1 VAL 5 H 0.01 0.20 0.17 -0.55 8.24 8.07 2wbcA1 VAL 5 HA -0.20 0.17 0.85 -0.75 4.13 4.19 2wbcA1 VAL 5 HB -0.97 -0.04 0.05 -0.04 2.12 1.13 2wbcA1 VAL 5 HG13 -0.37 0.07 -0.26 -0.04 0.97 0.38 2wbcA1 VAL 5 HG23 -0.36 0.04 -0.26 -0.04 0.95 0.32 2wbcA1 ASP 6 H -0.08 0.83 0.21 -0.55 8.40 8.80 2wbcA1 ASP 6 HA -0.01 0.19 0.87 -0.75 4.63 4.93 2wbcA1 ASP 6 HB2 0.13 0.23 0.36 -0.04 2.71 3.39 2wbcA1 ASP 6 HB3 0.02 0.00 0.05 -0.04 2.70 2.73 2wbcA1 ALA 7 H 0.10 0.57 0.25 -0.55 8.40 8.77 2wbcA1 ALA 7 HA 0.10 0.10 0.41 -0.75 4.34 4.20 2wbcA1 ALA 7 HB3 0.11 0.01 0.01 -0.04 1.41 1.49 2wbcA1 GLU 8 H 0.07 0.01 -0.42 -0.55 8.60 7.71 2wbcA1 GLU 8 HA 0.06 0.29 0.93 -0.75 4.29 4.81 2wbcA1 GLU 8 HB2 0.05 -0.04 0.08 -0.04 2.09 2.13 2wbcA1 GLU 8 HB3 0.04 0.04 0.18 -0.04 1.99 2.21 2wbcA1 GLU 8 HG2 0.05 0.08 -0.06 -0.04 2.34 2.37 2wbcA1 GLU 8 HG3 0.07 -0.12 -0.23 -0.04 2.34 2.02 2wbcA1 GLY 9 H 0.08 0.44 -0.26 -0.55 8.43 8.14 2wbcA1 GLY 9 HA2 0.07 0.05 0.28 -0.51 4.01 3.90 2wbcA1 GLY 9 HA3 0.04 0.10 0.44 -0.51 4.01 4.08 2wbcA1 ASN 10 H 0.00 -0.05 -0.52 -0.55 8.53 7.41 2wbcA1 ASN 10 HD21 0.02 0.03 -0.01 -0.04 7.03 7.02 2wbcA1 ASN 10 HD22 0.03 -0.06 -0.02 -0.04 7.74 7.64 2wbcA1 ASN 10 HA -0.07 0.17 0.68 -0.75 4.76 4.78 2wbcA1 ASN 10 HB2 0.02 -0.10 -0.03 -0.04 2.88 2.73 2wbcA1 ASN 10 HB3 -0.02 0.09 -0.02 -0.04 2.79 2.80 2wbcA1 LEU 11 H -0.21 0.12 0.14 -0.55 8.37 7.88 2wbcA1 LEU 11 HA -0.22 0.20 0.57 -0.75 4.35 4.14 2wbcA1 LEU 11 HB2 -0.68 -0.05 0.13 -0.04 1.64 1.00 2wbcA1 LEU 11 HB3 -0.95 0.05 -0.11 -0.04 1.64 0.59 2wbcA1 LEU 11 HG -0.33 0.04 -0.02 -0.04 1.64 1.29 2wbcA1 LEU 11 HD13 -0.22 0.01 -0.10 -0.04 0.93 0.58 2wbcA1 LEU 11 HD23 -0.62 -0.01 -0.04 -0.04 0.89 0.19 2wbcA1 VAL 12 H -0.15 0.58 0.17 -0.55 8.24 8.29 2wbcA1 VAL 12 HA 0.03 -0.00 0.45 -0.75 4.13 3.85 2wbcA1 VAL 12 HB -0.20 -0.04 0.05 -0.04 2.12 1.89 2wbcA1 VAL 12 HG13 -0.53 0.03 -0.16 -0.04 0.97 0.27 2wbcA1 VAL 12 HG23 -0.41 -0.02 -0.30 -0.04 0.95 0.18 2wbcA1 GLU 13 H 0.34 0.07 0.19 -0.55 8.60 8.65 2wbcA1 GLU 13 HA 0.35 0.23 0.69 -0.75 4.29 4.80 2wbcA1 GLU 13 HB2 0.20 -0.10 0.14 -0.04 2.09 2.29 2wbcA1 GLU 13 HB3 0.12 0.10 -0.01 -0.04 1.99 2.15 2wbcA1 GLU 13 HG2 0.17 0.03 0.06 -0.04 2.34 2.56 2wbcA1 GLU 13 HG3 0.31 0.04 0.03 -0.04 2.34 2.68 2wbcA1 ASN 14 H 0.07 0.78 0.31 -0.55 8.53 9.14 2wbcA1 ASN 14 HD21 0.02 0.12 0.08 -0.04 7.03 7.22 2wbcA1 ASN 14 HD22 0.04 0.18 0.05 -0.04 7.74 7.97 2wbcA1 ASN 14 HA 0.07 0.05 0.58 -0.75 4.76 4.70 2wbcA1 ASN 14 HB2 0.05 -0.07 -0.32 -0.04 2.88 2.49 2wbcA1 ASN 14 HB3 0.00 0.08 0.19 -0.04 2.79 3.02 2wbcA1 GLY 15 H 0.08 0.76 0.49 -0.55 8.43 9.21 2wbcA1 GLY 15 HA2 0.12 -0.04 0.22 -0.51 4.01 3.79 2wbcA1 GLY 15 HA3 0.07 0.10 0.66 -0.51 4.01 4.33 2wbcA1 GLY 16 H 0.14 0.30 -0.33 -0.55 8.43 7.99 2wbcA1 GLY 16 HA2 0.01 0.08 0.45 -0.51 4.01 4.04 2wbcA1 GLY 16 HA3 0.12 -0.01 0.26 -0.51 4.01 3.86 2wbcA1 THR 17 H -0.20 0.15 0.19 -0.55 8.28 7.87 2wbcA1 THR 17 HA -0.05 0.45 0.95 -0.75 4.39 4.98 2wbcA1 THR 17 HB -0.20 -0.06 -0.10 -0.04 4.32 3.91 2wbcA1 THR 17 HG23 -0.07 0.01 -0.27 -0.04 1.22 0.85 2wbcA1 TYR 18 H -0.02 0.74 0.39 -0.55 8.29 8.86 2wbcA1 TYR 18 HA -0.15 0.08 0.77 -0.75 4.56 4.50 2wbcA1 TYR 18 HB2 -0.06 0.06 -0.11 -0.04 3.06 2.90 2wbcA1 TYR 18 HB3 -0.02 0.01 -0.18 -0.04 2.98 2.75 2wbcA1 TYR 18 HD2 -0.03 0.05 -0.47 -0.04 7.15 6.66 2wbcA1 TYR 18 HE2 -0.02 0.02 -0.09 -0.04 6.85 6.73 2wbcA1 TYR 19 H 0.18 0.69 0.25 -0.55 8.29 8.86 2wbcA1 TYR 19 HA 0.12 0.22 0.74 -0.75 4.56 4.88 2wbcA1 TYR 19 HB2 0.09 -0.04 0.20 -0.04 3.06 3.27 2wbcA1 TYR 19 HB3 0.09 0.14 0.08 -0.04 2.98 3.25 2wbcA1 TYR 19 HD2 0.06 0.17 -0.25 -0.04 7.15 7.10 2wbcA1 TYR 19 HE2 0.02 0.03 -0.06 -0.04 6.85 6.80 2wbcA1 LEU 20 H 0.26 0.24 0.12 -0.55 8.37 8.44 2wbcA1 LEU 20 HA 0.18 0.14 0.90 -0.75 4.35 4.81 2wbcA1 LEU 20 HB2 0.24 -0.02 0.14 -0.04 1.64 1.96 2wbcA1 LEU 20 HB3 0.23 0.04 -0.01 -0.04 1.64 1.86 2wbcA1 LEU 20 HG 0.18 -0.01 -0.13 -0.04 1.64 1.64 2wbcA1 LEU 20 HD13 0.09 0.02 -0.32 -0.04 0.93 0.68 2wbcA1 LEU 20 HD23 0.15 -0.00 -0.13 -0.04 0.89 0.87 2wbcA1 LEU 21 H 0.17 0.49 0.18 -0.55 8.37 8.67 2wbcA1 LEU 21 HA 0.15 0.26 0.73 -0.75 4.35 4.73 2wbcA1 LEU 21 HB2 0.15 -0.02 0.07 -0.04 1.64 1.80 2wbcA1 LEU 21 HB3 0.14 0.15 -0.03 -0.04 1.64 1.86 2wbcA1 LEU 21 HG 0.07 0.05 -0.06 -0.04 1.64 1.66 2wbcA1 LEU 21 HD13 0.11 -0.04 -0.33 -0.04 0.93 0.63 2wbcA1 LEU 21 HD23 0.11 -0.02 -0.05 -0.04 0.89 0.89 2wbcA1 PRO 22 HA 0.16 0.24 0.53 -0.51 4.44 4.87 2wbcA1 PRO 22 HB2 0.12 0.05 -0.32 -0.04 2.28 2.09 2wbcA1 PRO 22 HB3 0.15 -0.05 -0.01 -0.04 2.02 2.07 2wbcA1 PRO 22 HG2 0.14 0.22 -0.32 -0.04 2.03 2.02 2wbcA1 PRO 22 HG3 0.14 0.05 -0.14 -0.04 2.03 2.04 2wbcA1 PRO 22 HD2 0.14 0.08 0.03 -0.04 3.68 3.90 2wbcA1 PRO 22 HD3 0.13 0.22 -0.02 -0.04 3.65 3.93 2wbcA1 HIS 23 H 0.19 0.24 0.04 -0.55 8.41 8.33 2wbcA1 HIS 23 HA 0.03 0.09 0.36 -0.75 4.63 4.35 2wbcA1 HIS 23 HB2 0.02 0.00 -0.10 -0.04 3.26 3.15 2wbcA1 HIS 23 HB3 -0.01 -0.05 0.11 -0.04 3.20 3.21 2wbcA1 HIS 23 HD2 -0.06 0.01 -0.06 -0.04 6.97 6.82 2wbcA1 HIS 23 HE1 -0.06 0.03 -0.04 -0.04 7.75 7.63 2wbcA1 ILE 24 H -0.16 0.09 -0.03 -0.55 8.25 7.60 2wbcA1 ILE 24 HA -0.64 0.09 0.53 -0.75 4.18 3.40 2wbcA1 ILE 24 HB -1.14 0.03 0.12 -0.04 1.89 0.86 2wbcA1 ILE 24 HG12 -0.39 -0.05 0.01 -0.04 1.49 1.03 2wbcA1 ILE 24 HG13 -0.38 0.05 -0.00 -0.04 1.21 0.84 2wbcA1 ILE 24 HG23 -0.53 -0.02 -0.12 -0.04 0.93 0.21 2wbcA1 ILE 24 HD13 -0.67 0.02 -0.10 -0.04 0.88 0.09 2wbcA1 TRP 25 H -0.54 0.21 0.15 -0.55 7.97 7.24 2wbcA1 TRP 25 HE1 -0.02 0.02 0.04 -0.04 10.20 10.20 2wbcA1 TRP 25 HA -0.03 0.20 0.23 -0.75 4.62 4.26 2wbcA1 TRP 25 HB2 -0.05 -0.11 0.09 -0.04 3.23 3.12 2wbcA1 TRP 25 HB3 -0.02 0.06 0.03 -0.04 3.23 3.25 2wbcA1 TRP 25 HD1 -0.03 0.13 0.01 -0.04 7.22 7.30 2wbcA1 TRP 25 HE3 -0.03 -0.02 0.01 -0.04 7.59 7.51 2wbcA1 TRP 25 HZ2 -0.02 0.00 0.02 -0.04 7.44 7.40 2wbcA1 TRP 25 HZ3 -0.02 -0.01 0.01 -0.04 7.13 7.06 2wbcA1 TRP 25 HH2 -0.02 -0.01 0.01 -0.04 7.19 7.12 2wbcA1 ALA 26 H 0.06 0.02 -0.21 -0.55 8.40 7.73 2wbcA1 ALA 26 HA 0.14 0.04 0.33 -0.75 4.34 4.10 2wbcA1 ALA 26 HB3 0.07 -0.00 0.06 -0.04 1.41 1.50 2wbcA1 HIS 27 H 0.09 0.53 -0.70 -0.55 8.41 7.78 2wbcA1 HIS 27 HA 0.04 0.15 0.83 -0.75 4.63 4.89 2wbcA1 HIS 27 HB2 0.05 0.10 0.08 -0.04 3.26 3.45 2wbcA1 HIS 27 HB3 0.05 -0.04 0.17 -0.04 3.20 3.33 2wbcA1 HIS 27 HD2 0.01 0.03 -0.52 -0.04 6.97 6.44 2wbcA1 HIS 27 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.69 2wbcA1 GLY 28 H 0.14 0.31 -0.10 -0.55 8.43 8.24 2wbcA1 GLY 28 HA2 0.08 -0.09 0.06 -0.51 4.01 3.54 2wbcA1 GLY 28 HA3 0.09 0.27 0.92 -0.51 4.01 4.78 2wbcA1 GLY 29 H 0.07 0.73 0.01 -0.55 8.43 8.69 2wbcA1 GLY 29 HA2 0.07 0.20 0.74 -0.51 4.01 4.50 2wbcA1 GLY 29 HA3 0.05 0.02 0.30 -0.51 4.01 3.87 2wbcA1 GLY 30 H 0.06 0.45 0.06 -0.55 8.43 8.45 2wbcA1 GLY 30 HA2 0.14 0.36 0.57 -0.51 4.01 4.57 2wbcA1 GLY 30 HA3 0.14 0.14 -0.09 -0.51 4.01 3.68 2wbcA1 ILE 31 H 0.23 0.17 0.25 -0.55 8.25 8.35 2wbcA1 ILE 31 HA 0.15 0.21 0.78 -0.75 4.18 4.57 2wbcA1 ILE 31 HB 0.36 -0.01 0.15 -0.04 1.89 2.34 2wbcA1 ILE 31 HG12 0.25 0.14 0.09 -0.04 1.49 1.93 2wbcA1 ILE 31 HG13 0.39 -0.05 -0.04 -0.04 1.21 1.47 2wbcA1 ILE 31 HG23 0.23 0.01 -0.07 -0.04 0.93 1.06 2wbcA1 ILE 31 HD13 0.14 0.00 -0.20 -0.04 0.88 0.78 2wbcA1 GLU 32 H 0.12 0.76 0.41 -0.55 8.60 9.35 2wbcA1 GLU 32 HA 0.12 0.07 0.51 -0.75 4.29 4.24 2wbcA1 GLU 32 HB2 -0.03 -0.06 0.19 -0.04 2.09 2.15 2wbcA1 GLU 32 HB3 0.06 0.00 0.08 -0.04 1.99 2.09 2wbcA1 GLU 32 HG2 0.06 -0.01 -0.29 -0.04 2.34 2.07 2wbcA1 GLU 32 HG3 0.01 0.06 -0.24 -0.04 2.34 2.14 2wbcA1 THR 33 H -0.16 0.13 0.18 -0.55 8.28 7.88 2wbcA1 THR 33 HA -0.11 0.39 1.16 -0.75 4.39 5.08 2wbcA1 THR 33 HB -0.16 -0.00 -0.16 -0.04 4.32 3.96 2wbcA1 THR 33 HG23 -0.58 -0.00 -0.18 -0.04 1.22 0.42 2wbcA1 ALA 34 H -0.08 0.54 0.28 -0.55 8.40 8.60 2wbcA1 ALA 34 HA -0.05 0.15 0.71 -0.75 4.34 4.39 2wbcA1 ALA 34 HB3 -0.04 0.02 -0.11 -0.04 1.41 1.25 2wbcA1 LYS 35 H -0.03 0.23 0.13 -0.55 8.42 8.18 2wbcA1 LYS 35 HA -0.03 0.13 0.66 -0.75 4.32 4.33 2wbcA1 LYS 35 HB2 -0.03 -0.02 -0.19 -0.04 1.87 1.59 2wbcA1 LYS 35 HB3 -0.02 -0.01 0.05 -0.04 1.79 1.76 2wbcA1 LYS 35 HG2 -0.02 0.02 -0.35 -0.04 1.46 1.07 2wbcA1 LYS 35 HG3 -0.02 0.06 -0.37 -0.04 1.46 1.09 2wbcA1 LYS 35 HD2 -0.02 0.02 -0.31 -0.04 1.69 1.34 2wbcA1 LYS 35 HD3 -0.02 -0.07 -0.13 -0.04 1.68 1.42 2wbcA1 LYS 35 HE2 -0.01 -0.06 -0.14 -0.04 2.99 2.74 2wbcA1 LYS 35 HE3 -0.01 0.24 -0.15 -0.04 2.99 3.03 2wbcA1 THR 36 H -0.02 0.25 0.13 -0.55 8.28 8.09 2wbcA1 THR 36 HA -0.02 0.17 0.87 -0.75 4.39 4.66 2wbcA1 THR 36 HB -0.02 -0.01 -0.13 -0.04 4.32 4.12 2wbcA1 THR 36 HG23 -0.01 -0.02 -0.18 -0.04 1.22 0.96 2wbcA1 GLY 37 H -0.01 0.13 0.15 -0.55 8.43 8.15 2wbcA1 GLY 37 HA2 -0.00 0.05 0.38 -0.51 4.01 3.93 2wbcA1 GLY 37 HA3 -0.00 0.02 0.54 -0.51 4.01 4.06 2wbcA1 ASN 38 H -0.00 0.13 0.22 -0.55 8.53 8.33 2wbcA1 ASN 38 HD21 -0.00 -0.01 -0.03 -0.04 7.03 6.94 2wbcA1 ASN 38 HD22 -0.00 0.08 -0.04 -0.04 7.74 7.73 2wbcA1 ASN 38 HA -0.00 0.15 0.45 -0.75 4.76 4.61 2wbcA1 ASN 38 HB2 0.00 0.00 0.08 -0.04 2.88 2.92 2wbcA1 ASN 38 HB3 -0.00 0.03 0.14 -0.04 2.79 2.92 2wbcA1 GLU 39 H -0.01 0.27 -0.45 -0.55 8.60 7.87 2wbcA1 GLU 39 HA -0.00 0.04 0.35 -0.75 4.29 3.92 2wbcA1 GLU 39 HB2 -0.01 -0.05 0.15 -0.04 2.09 2.13 2wbcA1 GLU 39 HB3 -0.01 0.17 0.07 -0.04 1.99 2.17 2wbcA1 GLU 39 HG2 -0.00 0.02 0.10 -0.04 2.34 2.41 2wbcA1 GLU 39 HG3 -0.00 -0.03 0.12 -0.04 2.34 2.38 2wbcA1 PRO 40 HA -0.01 0.13 0.57 -0.51 4.44 4.62 2wbcA1 PRO 40 HB2 -0.00 0.03 0.03 -0.04 2.28 2.30 2wbcA1 PRO 40 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 2wbcA1 PRO 40 HG2 -0.00 0.03 0.00 -0.04 2.03 2.03 2wbcA1 PRO 40 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 2wbcA1 PRO 40 HD2 -0.00 0.05 0.21 -0.04 3.68 3.90 2wbcA1 PRO 40 HD3 0.00 0.16 0.16 -0.04 3.65 3.93 2wbcA1 CYS 41 H -0.01 0.17 -0.12 -0.55 8.50 7.99 2wbcA1 CYS 41 HA -0.02 0.13 0.36 -0.75 4.58 4.29 2wbcA1 CYS 41 HB2 -0.02 0.01 0.07 -0.04 2.97 2.98 2wbcA1 CYS 41 HB3 -0.01 0.08 -0.37 -0.04 2.97 2.63 2wbcA1 PRO 42 HA -0.04 0.13 0.08 -0.51 4.44 4.10 2wbcA1 PRO 42 HB2 -0.10 0.03 0.01 -0.04 2.28 2.19 2wbcA1 PRO 42 HB3 -0.08 -0.04 -0.43 -0.04 2.02 1.43 2wbcA1 PRO 42 HG2 -0.06 0.07 -0.02 -0.04 2.03 1.97 2wbcA1 PRO 42 HG3 -0.04 -0.00 -0.10 -0.04 2.03 1.84 2wbcA1 PRO 42 HD2 -0.05 0.11 0.07 -0.04 3.68 3.77 2wbcA1 PRO 42 HD3 -0.03 0.15 0.12 -0.04 3.65 3.84 2wbcA1 LEU 43 H -0.03 0.20 0.49 -0.55 8.37 8.48 2wbcA1 LEU 43 HA -0.02 0.20 0.92 -0.75 4.35 4.70 2wbcA1 LEU 43 HB2 -0.01 0.03 0.05 -0.04 1.64 1.67 2wbcA1 LEU 43 HB3 0.00 0.03 0.04 -0.04 1.64 1.67 2wbcA1 LEU 43 HG 0.03 -0.01 -0.36 -0.04 1.64 1.25 2wbcA1 LEU 43 HD13 0.00 0.02 -0.42 -0.04 0.93 0.49 2wbcA1 LEU 43 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.72 2wbcA1 THR 44 H -0.05 0.45 0.29 -0.55 8.28 8.43 2wbcA1 THR 44 HA -0.05 0.26 1.13 -0.75 4.39 4.98 2wbcA1 THR 44 HB -0.03 0.13 0.13 -0.04 4.32 4.50 2wbcA1 THR 44 HG23 -0.02 0.01 -0.04 -0.04 1.22 1.12 2wbcA1 VAL 45 H -0.13 0.42 0.24 -0.55 8.24 8.22 2wbcA1 VAL 45 HA -0.10 0.24 0.84 -0.75 4.13 4.35 2wbcA1 VAL 45 HB -0.48 0.02 0.05 -0.04 2.12 1.67 2wbcA1 VAL 45 HG13 -0.88 -0.01 -0.13 -0.04 0.97 -0.09 2wbcA1 VAL 45 HG23 -0.57 -0.01 -0.14 -0.04 0.95 0.19 2wbcA1 VAL 46 H -0.05 0.82 0.36 -0.55 8.24 8.82 2wbcA1 VAL 46 HA -0.05 0.06 0.93 -0.75 4.13 4.32 2wbcA1 VAL 46 HB -0.02 0.09 -0.21 -0.04 2.12 1.94 2wbcA1 VAL 46 HG13 -0.04 -0.04 -0.48 -0.04 0.97 0.37 2wbcA1 VAL 46 HG23 -0.02 -0.01 -0.43 -0.04 0.95 0.46 2wbcA1 ARG 47 H 0.01 0.71 0.26 -0.55 8.46 8.89 2wbcA1 ARG 47 HA 0.07 0.12 0.64 -0.75 4.34 4.41 2wbcA1 ARG 47 HB2 0.07 -0.06 -0.02 -0.04 1.90 1.85 2wbcA1 ARG 47 HB3 0.04 -0.05 0.09 -0.04 1.80 1.84 2wbcA1 ARG 47 HG2 0.06 0.06 -0.30 -0.04 1.67 1.45 2wbcA1 ARG 47 HG3 0.09 0.21 -0.08 -0.04 1.67 1.85 2wbcA1 ARG 47 HD2 0.08 -0.13 -0.04 -0.04 3.22 3.09 2wbcA1 ARG 47 HD3 0.10 0.22 -0.05 -0.04 3.22 3.46 2wbcA1 SER 48 H 0.07 0.89 0.18 -0.55 8.46 9.06 2wbcA1 SER 48 HA 0.02 0.07 0.50 -0.75 4.49 4.33 2wbcA1 SER 48 HB2 0.04 0.01 0.00 -0.04 3.95 3.97 2wbcA1 SER 48 HB3 0.05 0.02 0.06 -0.04 3.93 4.02 2wbcA1 PRO 49 HA 0.04 0.22 0.65 -0.51 4.44 4.83 2wbcA1 PRO 49 HB2 0.01 0.00 0.13 -0.04 2.28 2.39 2wbcA1 PRO 49 HB3 0.01 0.09 0.12 -0.04 2.02 2.20 2wbcA1 PRO 49 HG2 0.01 -0.02 -0.00 -0.04 2.03 1.98 2wbcA1 PRO 49 HG3 0.00 0.07 0.06 -0.04 2.03 2.12 2wbcA1 PRO 49 HD2 0.01 0.02 0.21 -0.04 3.68 3.89 2wbcA1 PRO 49 HD3 0.01 0.22 0.22 -0.04 3.65 4.06 2wbcA1 ASN 50 H 0.03 0.08 -0.44 -0.55 8.53 7.65 2wbcA1 ASN 50 HD21 0.00 0.04 -0.04 -0.04 7.03 6.99 2wbcA1 ASN 50 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.66 2wbcA1 ASN 50 HA 0.02 0.17 0.81 -0.75 4.76 5.01 2wbcA1 ASN 50 HB2 0.01 -0.02 0.14 -0.04 2.88 2.97 2wbcA1 ASN 50 HB3 0.01 -0.04 0.01 -0.04 2.79 2.72 2wbcA1 GLU 51 H 0.03 0.25 0.07 -0.55 8.60 8.40 2wbcA1 GLU 51 HA 0.05 0.28 -0.11 -0.75 4.29 3.76 2wbcA1 GLU 51 HB2 0.02 -0.08 -0.05 -0.04 2.09 1.94 2wbcA1 GLU 51 HB3 0.05 0.07 -0.01 -0.04 1.99 2.06 2wbcA1 GLU 51 HG2 0.09 0.12 -0.01 -0.04 2.34 2.49 2wbcA1 GLU 51 HG3 0.05 -0.04 0.08 -0.04 2.34 2.39 2wbcA1 VAL 52 H -0.00 -0.01 -0.41 -0.55 8.24 7.26 2wbcA1 VAL 52 HA -0.04 0.15 0.59 -0.75 4.13 4.07 2wbcA1 VAL 52 HB -0.03 -0.00 -0.06 -0.04 2.12 1.98 2wbcA1 VAL 52 HG13 -0.03 -0.00 -0.01 -0.04 0.97 0.88 2wbcA1 VAL 52 HG23 -0.01 -0.02 -0.05 -0.04 0.95 0.83 2wbcA1 SER 53 H -0.01 0.39 -0.10 -0.55 8.46 8.19 2wbcA1 SER 53 HA -0.04 0.10 0.72 -0.75 4.49 4.51 2wbcA1 SER 53 HB2 -0.00 -0.01 0.08 -0.04 3.95 3.97 2wbcA1 SER 53 HB3 0.01 0.09 0.15 -0.04 3.93 4.13 2wbcA1 LYS 54 H -0.10 0.19 0.22 -0.55 8.42 8.17 2wbcA1 LYS 54 HA -0.07 0.17 0.51 -0.75 4.32 4.17 2wbcA1 LYS 54 HB2 -0.54 0.04 0.09 -0.04 1.87 1.42 2wbcA1 LYS 54 HB3 -0.89 -0.02 0.09 -0.04 1.79 0.93 2wbcA1 LYS 54 HG2 -0.23 0.03 -0.04 -0.04 1.46 1.17 2wbcA1 LYS 54 HG3 -0.23 0.05 0.01 -0.04 1.46 1.26 2wbcA1 LYS 54 HD2 -0.89 0.01 0.00 -0.04 1.69 0.77 2wbcA1 LYS 54 HD3 -0.43 -0.01 -0.02 -0.04 1.68 1.18 2wbcA1 LYS 54 HE2 -0.15 -0.01 -0.02 -0.04 2.99 2.77 2wbcA1 LYS 54 HE3 -0.18 0.02 0.01 -0.04 2.99 2.80 2wbcA1 GLY 55 H 0.02 -0.09 -0.27 -0.55 8.43 7.54 2wbcA1 GLY 55 HA2 0.10 -0.02 0.17 -0.51 4.01 3.75 2wbcA1 GLY 55 HA3 0.17 0.06 0.38 -0.51 4.01 4.12 2wbcA1 GLU 56 H 0.27 0.85 0.41 -0.55 8.60 9.59 2wbcA1 GLU 56 HA 0.21 0.10 0.63 -0.75 4.29 4.48 2wbcA1 GLU 56 HB2 0.52 0.01 0.12 -0.04 2.09 2.70 2wbcA1 GLU 56 HB3 0.33 0.03 0.08 -0.04 1.99 2.39 2wbcA1 GLU 56 HG2 0.08 -0.08 0.08 -0.04 2.34 2.38 2wbcA1 GLU 56 HG3 -0.11 -0.06 0.09 -0.04 2.34 2.22 2wbcA1 PRO 57 HA -0.26 0.18 0.43 -0.51 4.44 4.28 2wbcA1 PRO 57 HB2 -0.06 -0.06 -0.01 -0.04 2.28 2.11 2wbcA1 PRO 57 HB3 -0.28 0.00 -0.02 -0.04 2.02 1.68 2wbcA1 PRO 57 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 2wbcA1 PRO 57 HG3 0.02 0.07 0.04 -0.04 2.03 2.13 2wbcA1 PRO 57 HD2 0.10 0.01 0.24 -0.04 3.68 3.99 2wbcA1 PRO 57 HD3 0.17 0.18 0.28 -0.04 3.65 4.25 2wbcA1 ILE 58 H -0.07 0.63 0.41 -0.55 8.25 8.66 2wbcA1 ILE 58 HA -0.08 0.15 0.98 -0.75 4.18 4.49 2wbcA1 ILE 58 HB -0.00 0.03 0.07 -0.04 1.89 1.94 2wbcA1 ILE 58 HG12 -0.20 -0.04 -0.23 -0.04 1.49 0.99 2wbcA1 ILE 58 HG13 0.13 0.11 -0.56 -0.04 1.21 0.85 2wbcA1 ILE 58 HG23 -0.37 -0.02 -0.24 -0.04 0.93 0.26 2wbcA1 ILE 58 HD13 0.24 -0.05 -0.05 -0.04 0.88 0.99 2wbcA1 ARG 59 H -0.15 0.68 0.26 -0.55 8.46 8.70 2wbcA1 ARG 59 HA 0.02 0.32 0.53 -0.75 4.34 4.46 2wbcA1 ARG 59 HB2 -0.07 -0.02 -0.08 -0.04 1.90 1.68 2wbcA1 ARG 59 HB3 -0.17 -0.01 0.03 -0.04 1.80 1.60 2wbcA1 ARG 59 HG2 0.27 -0.08 -0.46 -0.04 1.67 1.35 2wbcA1 ARG 59 HG3 0.10 0.22 -0.19 -0.04 1.67 1.76 2wbcA1 ARG 59 HD2 -0.15 0.01 -0.12 -0.04 3.22 2.91 2wbcA1 ARG 59 HD3 0.48 -0.07 -0.16 -0.04 3.22 3.43 2wbcA1 ILE 60 H 0.12 0.66 0.17 -0.55 8.25 8.65 2wbcA1 ILE 60 HA 0.03 0.22 0.93 -0.75 4.18 4.61 2wbcA1 ILE 60 HB 0.02 0.02 0.12 -0.04 1.89 2.01 2wbcA1 ILE 60 HG12 -0.03 0.01 -0.19 -0.04 1.49 1.25 2wbcA1 ILE 60 HG13 0.07 0.10 -0.25 -0.04 1.21 1.08 2wbcA1 ILE 60 HG23 0.04 -0.02 -0.15 -0.04 0.93 0.76 2wbcA1 ILE 60 HD13 -0.28 -0.02 -0.15 -0.04 0.88 0.39 2wbcA1 SER 61 H 0.06 0.64 0.22 -0.55 8.46 8.84 2wbcA1 SER 61 HA 0.03 0.06 1.11 -0.75 4.49 4.94 2wbcA1 SER 61 HB2 -0.21 -0.03 0.01 -0.04 3.95 3.67 2wbcA1 SER 61 HB3 -0.09 0.11 -0.11 -0.04 3.93 3.79 2wbcA1 SER 62 H -0.03 0.16 0.16 -0.55 8.46 8.20 2wbcA1 SER 62 HA -0.14 0.28 0.92 -0.75 4.49 4.80 2wbcA1 SER 62 HB2 -0.08 0.16 0.11 -0.04 3.95 4.10 2wbcA1 SER 62 HB3 0.01 -0.03 -0.01 -0.04 3.93 3.85 2wbcA1 GLN 63 H -0.40 0.34 0.20 -0.55 8.47 8.06 2wbcA1 GLN 63 HE21 -0.13 0.01 0.02 -0.04 6.97 6.82 2wbcA1 GLN 63 HE22 -0.28 -0.01 0.01 -0.04 7.69 7.37 2wbcA1 GLN 63 HA -0.28 0.09 0.45 -0.75 4.36 3.86 2wbcA1 GLN 63 HB2 -0.48 -0.01 0.08 -0.04 2.15 1.70 2wbcA1 GLN 63 HB3 -0.34 0.01 0.10 -0.04 2.02 1.75 2wbcA1 GLN 63 HG2 -0.53 0.20 0.20 -0.04 2.40 2.22 2wbcA1 GLN 63 HG3 -1.91 -0.02 0.07 -0.04 2.39 0.49 2wbcA1 PHE 64 H -0.37 0.02 -0.31 -0.55 8.34 7.12 2wbcA1 PHE 64 HA -0.03 0.22 0.83 -0.75 4.62 4.88 2wbcA1 PHE 64 HB2 -0.02 0.02 -0.13 -0.04 3.15 2.98 2wbcA1 PHE 64 HB3 -0.02 0.00 -0.03 -0.04 3.06 2.97 2wbcA1 PHE 64 HD2 -0.02 0.04 -0.05 -0.04 7.28 7.21 2wbcA1 PHE 64 HE2 -0.03 0.03 -0.02 -0.04 7.38 7.32 2wbcA1 PHE 64 HZ -0.03 0.04 -0.01 -0.04 7.32 7.28 2wbcA1 LEU 65 H 0.14 0.16 0.04 -0.55 8.37 8.17 2wbcA1 LEU 65 HA 0.02 0.16 0.62 -0.75 4.35 4.40 2wbcA1 LEU 65 HB2 0.02 -0.03 0.26 -0.04 1.64 1.86 2wbcA1 LEU 65 HB3 0.01 0.01 0.10 -0.04 1.64 1.72 2wbcA1 LEU 65 HG 0.03 -0.01 0.05 -0.04 1.64 1.67 2wbcA1 LEU 65 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 2wbcA1 LEU 65 HD23 0.00 0.02 -0.04 -0.04 0.89 0.83 2wbcA1 SER 66 H 0.04 0.53 -0.02 -0.55 8.46 8.46 2wbcA1 SER 66 HA -0.04 0.08 0.65 -0.75 4.49 4.43 2wbcA1 SER 66 HB2 0.05 -0.03 -0.20 -0.04 3.95 3.73 2wbcA1 SER 66 HB3 0.09 0.15 -0.01 -0.04 3.93 4.12 2wbcA1 LEU 67 H -0.20 0.14 0.14 -0.55 8.37 7.91 2wbcA1 LEU 67 HA -0.22 0.14 0.56 -0.75 4.35 4.07 2wbcA1 LEU 67 HB2 -0.72 -0.02 0.15 -0.04 1.64 1.00 2wbcA1 LEU 67 HB3 -1.13 0.01 0.03 -0.04 1.64 0.50 2wbcA1 LEU 67 HG -0.25 0.02 0.06 -0.04 1.64 1.43 2wbcA1 LEU 67 HD13 -0.14 0.01 -0.04 -0.04 0.93 0.72 2wbcA1 LEU 67 HD23 -0.23 0.00 0.02 -0.04 0.89 0.63 2wbcA1 PHE 68 H -0.12 0.05 -0.13 -0.55 8.34 7.58 2wbcA1 PHE 68 HA 0.01 0.32 0.98 -0.75 4.62 5.17 2wbcA1 PHE 68 HB2 -0.00 -0.02 -0.13 -0.04 3.15 2.96 2wbcA1 PHE 68 HB3 -0.01 0.03 0.01 -0.04 3.06 3.05 2wbcA1 PHE 68 HD2 0.00 0.11 -0.18 -0.04 7.28 7.17 2wbcA1 PHE 68 HE2 0.01 0.01 -0.07 -0.04 7.38 7.29 2wbcA1 PHE 68 HZ 0.01 -0.00 -0.04 -0.04 7.32 7.24 2wbcA1 ILE 69 H 0.15 0.31 0.11 -0.55 8.25 8.27 2wbcA1 ILE 69 HA 0.12 0.24 0.87 -0.75 4.18 4.65 2wbcA1 ILE 69 HB -0.01 -0.08 0.08 -0.04 1.89 1.83 2wbcA1 ILE 69 HG12 0.05 -0.01 -0.19 -0.04 1.49 1.30 2wbcA1 ILE 69 HG13 0.07 -0.05 -0.37 -0.04 1.21 0.83 2wbcA1 ILE 69 HG23 0.05 0.02 -0.19 -0.04 0.93 0.76 2wbcA1 ILE 69 HD13 0.00 0.01 -0.20 -0.04 0.88 0.65 2wbcA1 PRO 70 HA 0.03 0.13 0.89 -0.51 4.44 4.99 2wbcA1 PRO 70 HB2 0.02 0.20 0.07 -0.04 2.28 2.53 2wbcA1 PRO 70 HB3 0.01 0.07 0.10 -0.04 2.02 2.16 2wbcA1 PRO 70 HG2 0.16 -0.06 0.07 -0.04 2.03 2.15 2wbcA1 PRO 70 HG3 -0.05 0.01 0.05 -0.04 2.03 2.01 2wbcA1 PRO 70 HD2 0.19 0.04 0.29 -0.04 3.68 4.16 2wbcA1 PRO 70 HD3 0.09 0.16 0.03 -0.04 3.65 3.89 2wbcA1 ARG 71 H 0.03 0.73 0.26 -0.55 8.46 8.93 2wbcA1 ARG 71 HA 0.05 0.02 0.50 -0.75 4.34 4.16 2wbcA1 ARG 71 HB2 0.06 0.05 0.05 -0.04 1.90 2.02 2wbcA1 ARG 71 HB3 0.07 -0.00 -0.03 -0.04 1.80 1.80 2wbcA1 ARG 71 HG2 0.09 0.10 0.06 -0.04 1.67 1.89 2wbcA1 ARG 71 HG3 0.13 -0.02 -0.10 -0.04 1.67 1.65 2wbcA1 ARG 71 HD2 0.26 -0.19 0.04 -0.04 3.22 3.29 2wbcA1 ARG 71 HD3 0.13 0.02 0.02 -0.04 3.22 3.35 2wbcA1 GLY 72 H 0.05 0.18 0.14 -0.55 8.43 8.26 2wbcA1 GLY 72 HA2 0.03 -0.03 0.30 -0.51 4.01 3.80 2wbcA1 GLY 72 HA3 0.04 0.18 0.70 -0.51 4.01 4.42 2wbcA1 SER 73 H 0.08 0.30 -0.31 -0.55 8.46 7.98 2wbcA1 SER 73 HA 0.14 0.05 0.68 -0.75 4.49 4.60 2wbcA1 SER 73 HB2 0.53 -0.05 0.03 -0.04 3.95 4.43 2wbcA1 SER 73 HB3 0.16 0.40 0.11 -0.04 3.93 4.56 2wbcA1 LEU 74 H -0.08 0.07 0.18 -0.55 8.37 8.00 2wbcA1 LEU 74 HA -0.07 0.26 0.58 -0.75 4.35 4.37 2wbcA1 LEU 74 HB2 -0.15 -0.08 0.16 -0.04 1.64 1.52 2wbcA1 LEU 74 HB3 -0.13 0.01 -0.06 -0.04 1.64 1.42 2wbcA1 LEU 74 HG -0.13 0.02 -0.15 -0.04 1.64 1.34 2wbcA1 LEU 74 HD13 -0.12 -0.02 -0.16 -0.04 0.93 0.59 2wbcA1 LEU 74 HD23 -0.20 0.03 -0.01 -0.04 0.89 0.67 2wbcA1 VAL 75 H -0.03 0.69 0.30 -0.55 8.24 8.64 2wbcA1 VAL 75 HA -0.09 0.19 0.85 -0.75 4.13 4.33 2wbcA1 VAL 75 HB -0.01 0.06 -0.06 -0.04 2.12 2.07 2wbcA1 VAL 75 HG13 0.03 0.01 -0.33 -0.04 0.97 0.64 2wbcA1 VAL 75 HG23 -0.06 0.00 -0.27 -0.04 0.95 0.58 2wbcA1 ALA 76 H -0.11 0.71 0.33 -0.55 8.40 8.79 2wbcA1 ALA 76 HA 0.07 0.35 0.83 -0.75 4.34 4.83 2wbcA1 ALA 76 HB3 -0.54 -0.02 -0.03 -0.04 1.41 0.78 2wbcA1 LEU 77 H 0.15 0.29 0.19 -0.55 8.37 8.45 2wbcA1 LEU 77 HA -0.22 0.32 0.87 -0.75 4.35 4.57 2wbcA1 LEU 77 HB2 -1.41 -0.03 0.04 -0.04 1.64 0.20 2wbcA1 LEU 77 HB3 -1.66 0.02 -0.02 -0.04 1.64 -0.06 2wbcA1 LEU 77 HG -0.44 -0.04 -0.41 -0.04 1.64 0.70 2wbcA1 LEU 77 HD13 -1.11 -0.01 -0.15 -0.04 0.93 -0.38 2wbcA1 LEU 77 HD23 -0.27 0.02 -0.10 -0.04 0.89 0.51 2wbcA1 GLY 78 H -0.35 0.50 0.18 -0.55 8.43 8.22 2wbcA1 GLY 78 HA2 -0.25 0.24 0.50 -0.51 4.01 3.99 2wbcA1 GLY 78 HA3 -0.70 -0.02 0.04 -0.51 4.01 2.83 2wbcA1 PHE 79 H 0.10 0.49 0.16 -0.55 8.34 8.54 2wbcA1 PHE 79 HA 0.04 0.16 0.66 -0.75 4.62 4.73 2wbcA1 PHE 79 HB2 0.03 0.01 -0.03 -0.04 3.15 3.12 2wbcA1 PHE 79 HB3 0.04 -0.03 -0.16 -0.04 3.06 2.86 2wbcA1 PHE 79 HD2 0.19 0.09 -0.04 -0.04 7.28 7.47 2wbcA1 PHE 79 HE2 0.04 0.00 -0.22 -0.04 7.38 7.16 2wbcA1 PHE 79 HZ -0.15 0.04 -0.20 -0.04 7.32 6.97 2wbcA1 ALA 80 H 0.10 0.64 0.25 -0.55 8.40 8.84 2wbcA1 ALA 80 HA -0.07 0.08 0.40 -0.75 4.34 3.99 2wbcA1 ALA 80 HB3 -0.02 -0.02 -0.01 -0.04 1.41 1.32 2wbcA1 ASN 81 H 0.10 0.05 -0.30 -0.55 8.53 7.83 2wbcA1 ASN 81 HD21 -0.01 -0.06 -0.08 -0.04 7.03 6.84 2wbcA1 ASN 81 HD22 -0.01 0.11 0.09 -0.04 7.74 7.89 2wbcA1 ASN 81 HA -0.01 0.21 0.73 -0.75 4.76 4.94 2wbcA1 ASN 81 HB2 0.02 -0.06 0.14 -0.04 2.88 2.93 2wbcA1 ASN 81 HB3 -0.01 0.03 0.06 -0.04 2.79 2.82 2wbcA1 PRO 82 HA -0.02 0.05 0.41 -0.51 4.44 4.37 2wbcA1 PRO 82 HB2 -0.01 0.07 -0.21 -0.04 2.28 2.09 2wbcA1 PRO 82 HB3 0.04 0.04 0.01 -0.04 2.02 2.06 2wbcA1 PRO 82 HG2 -0.06 0.01 -0.10 -0.04 2.03 1.84 2wbcA1 PRO 82 HG3 -0.03 0.16 -0.04 -0.04 2.03 2.08 2wbcA1 PRO 82 HD2 -0.02 0.07 0.02 -0.04 3.68 3.70 2wbcA1 PRO 82 HD3 -0.02 0.30 -0.41 -0.04 3.65 3.48 2wbcA1 PRO 83 HA -0.06 0.05 0.50 -0.51 4.44 4.41 2wbcA1 PRO 83 HB2 -0.04 -0.05 -0.07 -0.04 2.28 2.08 2wbcA1 PRO 83 HB3 -0.07 -0.01 0.03 -0.04 2.02 1.94 2wbcA1 PRO 83 HG2 -0.12 0.40 0.14 -0.04 2.03 2.40 2wbcA1 PRO 83 HG3 -0.18 -0.02 0.05 -0.04 2.03 1.84 2wbcA1 PRO 83 HD2 -0.03 0.08 0.19 -0.04 3.68 3.88 2wbcA1 PRO 83 HD3 -0.17 0.08 0.20 -0.04 3.65 3.72 2wbcA1 SER 84 H -0.03 0.13 0.10 -0.55 8.46 8.12 2wbcA1 SER 84 HA -0.01 0.11 0.51 -0.75 4.49 4.35 2wbcA1 SER 84 HB2 -0.01 0.03 0.13 -0.04 3.95 4.05 2wbcA1 SER 84 HB3 -0.01 -0.03 0.19 -0.04 3.93 4.04 2wbcA1 CYS 85 H 0.00 0.33 0.25 -0.55 8.50 8.53 2wbcA1 CYS 85 HA 0.00 -0.01 0.19 -0.75 4.58 4.01 2wbcA1 CYS 85 HB2 -0.00 -0.04 0.13 -0.04 2.97 3.02 2wbcA1 CYS 85 HB3 -0.01 0.34 0.14 -0.04 2.97 3.40 2wbcA1 ALA 86 H 0.00 0.52 0.16 -0.55 8.40 8.54 2wbcA1 ALA 86 HA 0.03 0.19 0.61 -0.75 4.34 4.42 2wbcA1 ALA 86 HB3 0.04 0.01 0.11 -0.04 1.41 1.53 2wbcA1 ALA 87 H 0.05 0.61 0.19 -0.55 8.40 8.71 2wbcA1 ALA 87 HA 0.04 0.08 0.41 -0.75 4.34 4.11 2wbcA1 ALA 87 HB3 0.06 0.05 -0.48 -0.04 1.41 1.00 2wbcA1 SER 88 H 0.08 0.22 -0.02 -0.55 8.46 8.20 2wbcA1 SER 88 HA 0.02 0.20 0.54 -0.75 4.49 4.50 2wbcA1 SER 88 HB2 0.26 -0.00 0.12 -0.04 3.95 4.29 2wbcA1 SER 88 HB3 0.19 0.04 -0.00 -0.04 3.93 4.11 2wbcA1 PRO 89 HA -0.01 0.12 0.58 -0.51 4.44 4.62 2wbcA1 PRO 89 HB2 -0.42 0.05 0.05 -0.04 2.28 1.92 2wbcA1 PRO 89 HB3 -0.21 0.09 0.07 -0.04 2.02 1.93 2wbcA1 PRO 89 HG2 -1.73 -0.02 -0.00 -0.04 2.03 0.24 2wbcA1 PRO 89 HG3 -0.60 0.08 0.01 -0.04 2.03 1.48 2wbcA1 PRO 89 HD2 -0.34 0.06 0.20 -0.04 3.68 3.56 2wbcA1 PRO 89 HD3 -0.19 0.18 0.09 -0.04 3.65 3.68 2wbcA1 TRP 90 H -0.22 -0.01 -0.31 -0.55 7.97 6.89 2wbcA1 TRP 90 HE1 0.02 0.01 -0.03 -0.04 10.20 10.16 2wbcA1 TRP 90 HA 0.08 0.19 0.55 -0.75 4.62 4.68 2wbcA1 TRP 90 HB2 0.10 -0.05 0.01 -0.04 3.23 3.25 2wbcA1 TRP 90 HB3 0.09 0.11 0.05 -0.04 3.23 3.44 2wbcA1 TRP 90 HD1 0.04 -0.02 -0.00 -0.04 7.22 7.20 2wbcA1 TRP 90 HE3 -0.09 0.13 -0.70 -0.04 7.59 6.89 2wbcA1 TRP 90 HZ2 -0.01 0.01 -0.09 -0.04 7.44 7.31 2wbcA1 TRP 90 HZ3 -0.11 0.12 -0.39 -0.04 7.13 6.70 2wbcA1 TRP 90 HH2 -0.03 0.01 -0.19 -0.04 7.19 6.93 2wbcA1 TRP 91 H 0.46 0.70 0.43 -0.55 7.97 9.02 2wbcA1 TRP 91 HE1 -1.91 -0.02 -0.21 -0.04 10.20 8.02 2wbcA1 TRP 91 HA 0.18 0.11 0.47 -0.75 4.62 4.63 2wbcA1 TRP 91 HB2 0.26 -0.05 0.02 -0.04 3.23 3.42 2wbcA1 TRP 91 HB3 0.20 -0.04 -0.03 -0.04 3.23 3.32 2wbcA1 TRP 91 HD1 -0.06 0.10 -0.10 -0.04 7.22 7.12 2wbcA1 TRP 91 HE3 -0.53 0.01 -0.13 -0.04 7.59 6.90 2wbcA1 TRP 91 HZ2 -0.40 0.01 -0.15 -0.04 7.44 6.86 2wbcA1 TRP 91 HZ3 -0.27 -0.01 -0.14 -0.04 7.13 6.67 2wbcA1 TRP 91 HH2 -0.09 0.00 -0.12 -0.04 7.19 6.94 2wbcA1 THR 92 H 0.32 0.61 0.47 -0.55 8.28 9.13 2wbcA1 THR 92 HA 0.22 0.15 0.79 -0.75 4.39 4.81 2wbcA1 THR 92 HB 0.20 0.02 -0.33 -0.04 4.32 4.17 2wbcA1 THR 92 HG23 0.11 0.03 -0.18 -0.04 1.22 1.14 2wbcA1 VAL 93 H 0.05 0.24 0.16 -0.55 8.24 8.13 2wbcA1 VAL 93 HA -0.02 0.34 0.89 -0.75 4.13 4.59 2wbcA1 VAL 93 HB -0.35 -0.01 0.12 -0.04 2.12 1.84 2wbcA1 VAL 93 HG13 -0.48 -0.03 -0.29 -0.04 0.97 0.13 2wbcA1 VAL 93 HG23 -0.23 -0.01 -0.18 -0.04 0.95 0.49 2wbcA1 VAL 94 H -0.02 0.80 0.35 -0.55 8.24 8.83 2wbcA1 VAL 94 HA -0.01 0.10 0.94 -0.75 4.13 4.40 2wbcA1 VAL 94 HB 0.00 0.02 0.10 -0.04 2.12 2.20 2wbcA1 VAL 94 HG13 0.01 0.05 0.02 -0.04 0.97 1.00 2wbcA1 VAL 94 HG23 0.03 0.02 -0.12 -0.04 0.95 0.84 2wbcA1 ASP 95 H -0.01 0.10 0.16 -0.55 8.40 8.10 2wbcA1 ASP 95 HA -0.03 0.05 0.49 -0.75 4.63 4.39 2wbcA1 ASP 95 HB2 -0.00 -0.01 0.03 -0.04 2.71 2.68 2wbcA1 ASP 95 HB3 -0.01 0.04 0.06 -0.04 2.70 2.75 2wbcA1 SER 96 H -0.01 0.29 0.12 -0.55 8.46 8.31 2wbcA1 SER 96 HA -0.00 0.09 0.44 -0.75 4.49 4.26 2wbcA1 SER 96 HB2 -0.00 -0.06 0.18 -0.04 3.95 4.03 2wbcA1 SER 96 HB3 -0.00 0.16 -0.21 -0.04 3.93 3.83 2wbcA1 PRO 97 HA -0.00 0.12 0.55 -0.51 4.44 4.59 2wbcA1 PRO 97 HB2 -0.00 0.06 0.03 -0.04 2.28 2.33 2wbcA1 PRO 97 HB3 -0.00 0.03 0.13 -0.04 2.02 2.14 2wbcA1 PRO 97 HG2 0.00 -0.04 0.15 -0.04 2.03 2.10 2wbcA1 PRO 97 HG3 0.00 0.06 0.10 -0.04 2.03 2.15 2wbcA1 PRO 97 HD2 0.00 0.13 0.24 -0.04 3.68 4.01 2wbcA1 PRO 97 HD3 0.00 0.14 0.17 -0.04 3.65 3.92 2wbcA1 GLN 98 H -0.00 0.09 -0.08 -0.55 8.47 7.93 2wbcA1 GLN 98 HE21 0.07 -0.05 0.01 -0.04 6.97 6.95 2wbcA1 GLN 98 HE22 0.03 -0.02 0.02 -0.04 7.69 7.68 2wbcA1 GLN 98 HA -0.03 0.08 0.35 -0.75 4.36 4.01 2wbcA1 GLN 98 HB2 -0.00 0.05 -0.03 -0.04 2.15 2.12 2wbcA1 GLN 98 HB3 -0.06 0.04 0.06 -0.04 2.02 2.02 2wbcA1 GLN 98 HG2 0.00 0.01 0.01 -0.04 2.40 2.38 2wbcA1 GLN 98 HG3 0.01 -0.06 0.05 -0.04 2.39 2.35 2wbcA1 GLY 99 H -0.02 0.09 -0.61 -0.55 8.43 7.35 2wbcA1 GLY 99 HA2 -0.02 0.01 0.24 -0.51 4.01 3.74 2wbcA1 GLY 99 HA3 -0.03 0.24 0.80 -0.51 4.01 4.50 2wbcA1 PRO 100 HA -0.06 0.09 0.47 -0.51 4.44 4.44 2wbcA1 PRO 100 HB2 -0.13 -0.04 0.03 -0.04 2.28 2.09 2wbcA1 PRO 100 HB3 -0.17 0.03 -0.06 -0.04 2.02 1.78 2wbcA1 PRO 100 HG2 -0.02 0.03 0.05 -0.04 2.03 2.04 2wbcA1 PRO 100 HG3 -0.03 0.01 0.03 -0.04 2.03 2.00 2wbcA1 PRO 100 HD2 -0.02 0.18 0.21 -0.04 3.68 4.01 2wbcA1 PRO 100 HD3 -0.02 0.11 0.20 -0.04 3.65 3.90 2wbcA1 ALA 101 H -0.05 0.69 0.28 -0.55 8.40 8.76 2wbcA1 ALA 101 HA -0.02 0.10 1.06 -0.75 4.34 4.73 2wbcA1 ALA 101 HB3 -0.01 0.03 -0.01 -0.04 1.41 1.38 2wbcA1 VAL 102 H -0.02 0.47 0.32 -0.55 8.24 8.46 2wbcA1 VAL 102 HA 0.06 0.16 0.74 -0.75 4.13 4.34 2wbcA1 VAL 102 HB -0.08 0.12 0.10 -0.04 2.12 2.22 2wbcA1 VAL 102 HG13 -0.11 -0.02 -0.12 -0.04 0.97 0.67 2wbcA1 VAL 102 HG23 0.17 -0.03 -0.20 -0.04 0.95 0.85 2wbcA1 LYS 103 H 0.08 0.84 0.58 -0.55 8.42 9.37 2wbcA1 LYS 103 HA -0.08 -0.11 0.41 -0.75 4.32 3.79 2wbcA1 LYS 103 HB2 0.00 0.32 0.45 -0.04 1.87 2.60 2wbcA1 LYS 103 HB3 -0.03 -0.04 0.47 -0.04 1.79 2.15 2wbcA1 LYS 103 HG2 0.02 -0.01 -0.11 -0.04 1.46 1.32 2wbcA1 LYS 103 HG3 0.02 0.05 -0.00 -0.04 1.46 1.49 2wbcA1 LYS 103 HD2 -0.01 0.02 -0.34 -0.04 1.69 1.32 2wbcA1 LYS 103 HD3 -0.00 -0.05 -0.09 -0.04 1.68 1.51 2wbcA1 LYS 103 HE2 -0.00 -0.03 -0.06 -0.04 2.99 2.85 2wbcA1 LYS 103 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.94 2wbcA1 LEU 104 H 0.04 0.55 0.33 -0.55 8.37 8.75 2wbcA1 LEU 104 HA 0.19 0.25 0.77 -0.75 4.35 4.81 2wbcA1 LEU 104 HB2 0.06 -0.03 0.14 -0.04 1.64 1.77 2wbcA1 LEU 104 HB3 0.11 -0.00 0.19 -0.04 1.64 1.90 2wbcA1 LEU 104 HG 0.18 -0.08 -0.05 -0.04 1.64 1.65 2wbcA1 LEU 104 HD13 0.08 0.02 0.05 -0.04 0.93 1.04 2wbcA1 LEU 104 HD23 0.44 0.01 -0.18 -0.04 0.89 1.11 2wbcA1 SER 105 H 0.11 0.25 0.22 -0.55 8.46 8.49 2wbcA1 SER 105 HA 0.05 0.16 0.81 -0.75 4.49 4.75 2wbcA1 SER 105 HB2 0.10 0.08 -0.13 -0.04 3.95 3.96 2wbcA1 SER 105 HB3 0.08 0.10 0.04 -0.04 3.93 4.11 2wbcA1 GLN 106 H 0.04 0.16 0.17 -0.55 8.47 8.29 2wbcA1 GLN 106 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 2wbcA1 GLN 106 HE22 0.01 -0.01 0.03 -0.04 7.69 7.68 2wbcA1 GLN 106 HA 0.03 0.42 0.81 -0.75 4.36 4.87 2wbcA1 GLN 106 HB2 0.02 -0.05 0.06 -0.04 2.15 2.14 2wbcA1 GLN 106 HB3 0.02 0.06 0.12 -0.04 2.02 2.18 2wbcA1 GLN 106 HG2 0.01 0.09 -0.01 -0.04 2.40 2.45 2wbcA1 GLN 106 HG3 0.02 -0.07 0.04 -0.04 2.39 2.33 2wbcA1 GLN 107 H 0.04 0.02 -0.05 -0.55 8.47 7.94 2wbcA1 GLN 107 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 2wbcA1 GLN 107 HE22 0.02 -0.03 0.01 -0.04 7.69 7.65 2wbcA1 GLN 107 HA 0.03 0.19 0.89 -0.75 4.36 4.72 2wbcA1 GLN 107 HB2 0.03 0.09 -0.03 -0.04 2.15 2.20 2wbcA1 GLN 107 HB3 0.03 0.01 -0.01 -0.04 2.02 2.00 2wbcA1 GLN 107 HG2 0.03 -0.11 0.08 -0.04 2.40 2.36 2wbcA1 GLN 107 HG3 0.04 0.04 -0.06 -0.04 2.39 2.37 2wbcA1 LYS 108 H 0.04 0.16 0.07 -0.55 8.42 8.14 2wbcA1 LYS 108 HA 0.09 -0.03 0.28 -0.75 4.32 3.91 2wbcA1 LYS 108 HB2 0.06 0.06 0.08 -0.04 1.87 2.02 2wbcA1 LYS 108 HB3 0.05 -0.03 0.09 -0.04 1.79 1.85 2wbcA1 LYS 108 HG2 0.11 -0.01 -0.06 -0.04 1.46 1.46 2wbcA1 LYS 108 HG3 0.07 0.03 -0.02 -0.04 1.46 1.50 2wbcA1 LYS 108 HD2 0.05 -0.06 -0.12 -0.04 1.69 1.51 2wbcA1 LYS 108 HD3 0.07 0.10 -0.44 -0.04 1.68 1.37 2wbcA1 LYS 108 HE2 0.10 0.04 -0.05 -0.04 2.99 3.04 2wbcA1 LYS 108 HE3 0.07 -0.01 -0.04 -0.04 2.99 2.97 2wbcA1 LEU 109 H 0.12 0.06 0.15 -0.55 8.37 8.15 2wbcA1 LEU 109 HA 0.04 0.19 0.84 -0.75 4.35 4.67 2wbcA1 LEU 109 HB2 0.11 -0.03 0.02 -0.04 1.64 1.71 2wbcA1 LEU 109 HB3 0.05 0.05 -0.00 -0.04 1.64 1.69 2wbcA1 LEU 109 HG 0.08 0.13 -0.02 -0.04 1.64 1.79 2wbcA1 LEU 109 HD13 0.08 0.00 -0.08 -0.04 0.93 0.89 2wbcA1 LEU 109 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 2wbcA1 PRO 110 HA -0.02 0.10 0.52 -0.51 4.44 4.54 2wbcA1 PRO 110 HB2 -0.05 -0.09 0.01 -0.04 2.28 2.12 2wbcA1 PRO 110 HB3 -0.02 0.09 0.11 -0.04 2.02 2.16 2wbcA1 PRO 110 HG2 -0.04 -0.06 0.06 -0.04 2.03 1.95 2wbcA1 PRO 110 HG3 -0.02 0.09 0.06 -0.04 2.03 2.12 2wbcA1 PRO 110 HD2 0.01 0.13 0.22 -0.04 3.68 3.99 2wbcA1 PRO 110 HD3 0.01 0.21 0.16 -0.04 3.65 3.98 2wbcA1 GLU 111 H -0.06 0.18 0.17 -0.55 8.60 8.34 2wbcA1 GLU 111 HA -0.14 0.11 0.26 -0.75 4.29 3.78 2wbcA1 GLU 111 HB2 -0.08 -0.00 0.18 -0.04 2.09 2.14 2wbcA1 GLU 111 HB3 -0.10 0.06 0.00 -0.04 1.99 1.91 2wbcA1 GLU 111 HG2 -0.15 0.05 0.01 -0.04 2.34 2.21 2wbcA1 GLU 111 HG3 -0.23 -0.02 0.04 -0.04 2.34 2.10 2wbcA1 LYS 112 H -0.11 0.07 -0.18 -0.55 8.42 7.65 2wbcA1 LYS 112 HA -0.23 0.14 0.38 -0.75 4.32 3.86 2wbcA1 LYS 112 HB2 -0.72 0.13 0.16 -0.04 1.87 1.40 2wbcA1 LYS 112 HB3 -0.19 -0.08 0.11 -0.04 1.79 1.59 2wbcA1 LYS 112 HG2 -0.19 -0.02 -0.23 -0.04 1.46 0.99 2wbcA1 LYS 112 HG3 -0.30 0.14 -0.06 -0.04 1.46 1.19 2wbcA1 LYS 112 HD2 -0.12 0.02 0.04 -0.04 1.69 1.59 2wbcA1 LYS 112 HD3 -0.10 -0.10 0.02 -0.04 1.68 1.46 2wbcA1 LYS 112 HE2 -0.08 -0.01 -0.02 -0.04 2.99 2.85 2wbcA1 LYS 112 HE3 -0.08 0.06 0.03 -0.04 2.99 2.95 2wbcA1 ASP 113 H -0.11 0.27 -0.49 -0.55 8.40 7.53 2wbcA1 ASP 113 HA -0.09 0.17 0.69 -0.75 4.63 4.64 2wbcA1 ASP 113 HB2 -0.02 0.12 0.01 -0.04 2.71 2.78 2wbcA1 ASP 113 HB3 0.01 -0.01 0.02 -0.04 2.70 2.68 2wbcA1 ILE 114 H -0.08 0.18 -0.20 -0.55 8.25 7.60 2wbcA1 ILE 114 HA 0.08 0.30 0.92 -0.75 4.18 4.74 2wbcA1 ILE 114 HB 0.05 -0.03 0.07 -0.04 1.89 1.93 2wbcA1 ILE 114 HG12 -0.16 0.00 0.05 -0.04 1.49 1.34 2wbcA1 ILE 114 HG13 -0.30 0.03 -0.12 -0.04 1.21 0.77 2wbcA1 ILE 114 HG23 0.12 0.03 -0.22 -0.04 0.93 0.82 2wbcA1 ILE 114 HD13 -0.62 -0.01 -0.10 -0.04 0.88 0.10 2wbcA1 LEU 115 H -0.11 0.51 0.08 -0.55 8.37 8.30 2wbcA1 LEU 115 HA -0.10 0.17 0.43 -0.75 4.35 4.10 2wbcA1 LEU 115 HB2 -0.06 0.12 0.17 -0.04 1.64 1.83 2wbcA1 LEU 115 HB3 -0.08 -0.05 0.11 -0.04 1.64 1.58 2wbcA1 LEU 115 HG -0.23 -0.03 -0.09 -0.04 1.64 1.25 2wbcA1 LEU 115 HD13 -0.15 -0.01 -0.04 -0.04 0.93 0.68 2wbcA1 LEU 115 HD23 -0.20 -0.01 -0.28 -0.04 0.89 0.36 2wbcA1 VAL 116 H -0.19 0.61 -0.18 -0.55 8.24 7.92 2wbcA1 VAL 116 HA -0.20 0.23 0.90 -0.75 4.13 4.31 2wbcA1 VAL 116 HB -0.30 -0.12 0.16 -0.04 2.12 1.82 2wbcA1 VAL 116 HG13 -0.07 -0.02 -0.34 -0.04 0.97 0.50 2wbcA1 VAL 116 HG23 -0.77 0.01 -0.12 -0.04 0.95 0.03 2wbcA1 PHE 117 H -0.07 0.34 0.14 -0.55 8.34 8.20 2wbcA1 PHE 117 HA -0.07 0.35 1.09 -0.75 4.62 5.24 2wbcA1 PHE 117 HB2 -0.17 0.03 -0.09 -0.04 3.15 2.89 2wbcA1 PHE 117 HB3 -0.22 -0.03 -0.03 -0.04 3.06 2.73 2wbcA1 PHE 117 HD2 0.03 0.13 -0.05 -0.04 7.28 7.35 2wbcA1 PHE 117 HE2 0.22 0.06 -0.12 -0.04 7.38 7.50 2wbcA1 PHE 117 HZ 0.35 -0.04 -0.27 -0.04 7.32 7.32 2wbcA1 LYS 118 H -0.02 0.47 0.19 -0.55 8.42 8.51 2wbcA1 LYS 118 HA -0.07 0.16 0.68 -0.75 4.32 4.34 2wbcA1 LYS 118 HB2 -0.06 0.07 -0.49 -0.04 1.87 1.34 2wbcA1 LYS 118 HB3 -0.06 -0.06 -0.15 -0.04 1.79 1.48 2wbcA1 LYS 118 HG2 0.00 0.03 -0.25 -0.04 1.46 1.20 2wbcA1 LYS 118 HG3 0.00 0.08 -0.13 -0.04 1.46 1.37 2wbcA1 LYS 118 HD2 -0.05 0.04 -0.28 -0.04 1.69 1.36 2wbcA1 LYS 118 HD3 -0.05 -0.05 -0.18 -0.04 1.68 1.35 2wbcA1 LYS 118 HE2 0.00 -0.02 -0.08 -0.04 2.99 2.86 2wbcA1 LYS 118 HE3 0.01 -0.14 -0.11 -0.04 2.99 2.71 2wbcA1 PHE 119 H 0.05 0.20 0.13 -0.55 8.34 8.16 2wbcA1 PHE 119 HA 0.05 0.29 0.90 -0.75 4.62 5.11 2wbcA1 PHE 119 HB2 -0.26 -0.02 0.05 -0.04 3.15 2.88 2wbcA1 PHE 119 HB3 -0.33 -0.00 -0.12 -0.04 3.06 2.57 2wbcA1 PHE 119 HD2 -0.07 0.04 -0.14 -0.04 7.28 7.07 2wbcA1 PHE 119 HE2 -0.09 0.01 -0.19 -0.04 7.38 7.06 2wbcA1 PHE 119 HZ -0.17 0.01 -0.18 -0.04 7.32 6.95 2wbcA1 GLU 120 H 0.34 0.60 0.30 -0.55 8.60 9.29 2wbcA1 GLU 120 HA 0.20 0.12 0.85 -0.75 4.29 4.71 2wbcA1 GLU 120 HB2 0.13 0.01 -0.14 -0.04 2.09 2.05 2wbcA1 GLU 120 HB3 0.23 -0.06 0.07 -0.04 1.99 2.20 2wbcA1 GLU 120 HG2 0.14 0.11 -0.05 -0.04 2.34 2.49 2wbcA1 GLU 120 HG3 0.11 0.00 0.00 -0.04 2.34 2.41 2wbcA1 LYS 121 H 0.24 0.11 0.11 -0.55 8.42 8.33 2wbcA1 LYS 121 HA -0.06 0.17 0.63 -0.75 4.32 4.30 2wbcA1 LYS 121 HB2 -0.10 0.14 0.07 -0.04 1.87 1.93 2wbcA1 LYS 121 HB3 0.05 -0.02 0.09 -0.04 1.79 1.86 2wbcA1 LYS 121 HG2 0.14 -0.09 0.12 -0.04 1.46 1.59 2wbcA1 LYS 121 HG3 0.05 0.03 -0.04 -0.04 1.46 1.46 2wbcA1 LYS 121 HD2 0.11 0.04 0.00 -0.04 1.69 1.80 2wbcA1 LYS 121 HD3 0.21 -0.01 0.00 -0.04 1.68 1.84 2wbcA1 LYS 121 HE2 0.06 0.01 -0.01 -0.04 2.99 3.01 2wbcA1 LYS 121 HE3 0.08 -0.01 0.00 -0.04 2.99 3.02 2wbcA1 VAL 122 H -0.22 0.71 0.35 -0.55 8.24 8.53 2wbcA1 VAL 122 HA -0.01 0.04 0.72 -0.75 4.13 4.12 2wbcA1 VAL 122 HB -0.19 0.02 0.00 -0.04 2.12 1.91 2wbcA1 VAL 122 HG13 -0.11 -0.02 -0.25 -0.04 0.97 0.55 2wbcA1 VAL 122 HG23 -0.03 -0.01 -0.23 -0.04 0.95 0.64 2wbcA1 SER 123 H -0.00 0.12 0.11 -0.55 8.46 8.14 2wbcA1 SER 123 HA -0.00 0.11 0.38 -0.75 4.49 4.23 2wbcA1 SER 123 HB2 0.05 0.03 0.00 -0.04 3.95 3.99 2wbcA1 SER 123 HB3 0.03 0.05 0.10 -0.04 3.93 4.06 2wbcA1 HIS 124 H 0.08 0.06 -0.01 -0.55 8.41 8.00 2wbcA1 HIS 124 HA -0.04 0.14 0.60 -0.75 4.63 4.56 2wbcA1 HIS 124 HB2 -0.03 -0.04 0.12 -0.04 3.26 3.27 2wbcA1 HIS 124 HB3 -0.03 0.00 0.19 -0.04 3.20 3.32 2wbcA1 HIS 124 HD2 -0.02 -0.01 -0.02 -0.04 6.97 6.87 2wbcA1 HIS 124 HE1 -0.02 0.00 -0.03 -0.04 7.75 7.66 2wbcA1 SER 125 H -0.16 0.47 0.16 -0.55 8.46 8.39 2wbcA1 SER 125 HA -0.12 0.01 0.73 -0.75 4.49 4.36 2wbcA1 SER 125 HB2 -0.19 0.00 -0.47 -0.04 3.95 3.25 2wbcA1 SER 125 HB3 -0.18 0.20 -0.19 -0.04 3.93 3.71 2wbcA1 ASN 126 H -0.09 0.09 0.15 -0.55 8.53 8.14 2wbcA1 ASN 126 HD21 -0.06 0.00 -0.01 -0.04 7.03 6.92 2wbcA1 ASN 126 HD22 -0.04 -0.00 0.02 -0.04 7.74 7.68 2wbcA1 ASN 126 HA -0.12 0.16 0.70 -0.75 4.76 4.74 2wbcA1 ASN 126 HB2 -0.05 -0.04 0.12 -0.04 2.88 2.87 2wbcA1 ASN 126 HB3 -0.06 0.02 0.03 -0.04 2.79 2.74 2wbcA1 ILE 127 H -0.11 -0.04 -0.03 -0.55 8.25 7.52 2wbcA1 ILE 127 HA -0.19 0.26 0.88 -0.75 4.18 4.37 2wbcA1 ILE 127 HB 0.01 -0.01 0.10 -0.04 1.89 1.94 2wbcA1 ILE 127 HG12 0.01 -0.09 -0.02 -0.04 1.49 1.36 2wbcA1 ILE 127 HG13 -0.06 -0.01 -0.34 -0.04 1.21 0.76 2wbcA1 ILE 127 HG23 0.01 0.00 -0.08 -0.04 0.93 0.82 2wbcA1 ILE 127 HD13 0.09 0.03 -0.07 -0.04 0.88 0.89 2wbcA1 HIS 128 H -0.01 0.16 0.04 -0.55 8.41 8.05 2wbcA1 HIS 128 HA -0.27 0.14 0.72 -0.75 4.63 4.46 2wbcA1 HIS 128 HB2 -0.03 0.05 0.06 -0.04 3.26 3.30 2wbcA1 HIS 128 HB3 -0.22 0.00 0.02 -0.04 3.20 2.96 2wbcA1 HIS 128 HD2 -0.07 0.01 -0.02 -0.04 6.97 6.84 2wbcA1 HIS 128 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.68 2wbcA1 VAL 129 H -0.37 0.30 0.27 -0.55 8.24 7.89 2wbcA1 VAL 129 HA -0.10 0.34 0.86 -0.75 4.13 4.47 2wbcA1 VAL 129 HB -0.30 -0.04 0.02 -0.04 2.12 1.76 2wbcA1 VAL 129 HG13 -0.21 0.01 -0.11 -0.04 0.97 0.63 2wbcA1 VAL 129 HG23 -0.34 0.03 -0.24 -0.04 0.95 0.36 2wbcA1 TYR 130 H 0.12 0.60 0.33 -0.55 8.29 8.79 2wbcA1 TYR 130 HA 0.09 0.24 0.97 -0.75 4.56 5.11 2wbcA1 TYR 130 HB2 0.16 -0.02 -0.09 -0.04 3.06 3.07 2wbcA1 TYR 130 HB3 0.30 0.01 -0.00 -0.04 2.98 3.25 2wbcA1 TYR 130 HD2 -0.02 -0.01 -0.45 -0.04 7.15 6.63 2wbcA1 TYR 130 HE2 -0.04 0.15 -0.06 -0.04 6.85 6.86 2wbcA1 LYS 131 H 0.34 0.64 0.37 -0.55 8.42 9.22 2wbcA1 LYS 131 HA 0.24 0.36 0.92 -0.75 4.32 5.09 2wbcA1 LYS 131 HB2 0.31 0.04 0.11 -0.04 1.87 2.29 2wbcA1 LYS 131 HB3 0.48 -0.01 0.05 -0.04 1.79 2.27 2wbcA1 LYS 131 HG2 0.10 0.23 -0.00 -0.04 1.46 1.75 2wbcA1 LYS 131 HG3 0.10 -0.08 -0.18 -0.04 1.46 1.26 2wbcA1 LYS 131 HD2 -0.24 -0.02 -0.03 -0.04 1.69 1.36 2wbcA1 LYS 131 HD3 -0.07 0.00 -0.08 -0.04 1.68 1.49 2wbcA1 LYS 131 HE2 0.07 -0.03 -0.09 -0.04 2.99 2.90 2wbcA1 LYS 131 HE3 0.23 0.02 -0.07 -0.04 2.99 3.12 2wbcA1 LEU 132 H 0.28 0.28 0.19 -0.55 8.37 8.57 2wbcA1 LEU 132 HA -0.03 0.19 0.98 -0.75 4.35 4.74 2wbcA1 LEU 132 HB2 0.11 -0.01 -0.10 -0.04 1.64 1.60 2wbcA1 LEU 132 HB3 0.15 -0.01 0.16 -0.04 1.64 1.90 2wbcA1 LEU 132 HG 0.08 0.05 -0.21 -0.04 1.64 1.53 2wbcA1 LEU 132 HD13 -0.63 0.01 -0.13 -0.04 0.93 0.13 2wbcA1 LEU 132 HD23 0.04 -0.01 -0.14 -0.04 0.89 0.75 2wbcA1 LEU 133 H -0.03 0.73 0.33 -0.55 8.37 8.85 2wbcA1 LEU 133 HA -0.16 0.20 1.02 -0.75 4.35 4.65 2wbcA1 LEU 133 HB2 -0.10 0.01 0.04 -0.04 1.64 1.55 2wbcA1 LEU 133 HB3 -0.19 0.01 -0.03 -0.04 1.64 1.39 2wbcA1 LEU 133 HG -0.24 -0.11 -0.24 -0.04 1.64 1.00 2wbcA1 LEU 133 HD13 -0.07 -0.00 -0.16 -0.04 0.93 0.66 2wbcA1 LEU 133 HD23 -0.88 0.04 -0.17 -0.04 0.89 -0.17 2wbcA1 TYR 134 H 0.04 0.55 0.14 -0.55 8.29 8.47 2wbcA1 TYR 134 HA -0.04 0.30 0.81 -0.75 4.56 4.88 2wbcA1 TYR 134 HB2 0.09 0.02 -0.14 -0.04 3.06 2.98 2wbcA1 TYR 134 HB3 0.01 -0.10 -0.05 -0.04 2.98 2.80 2wbcA1 TYR 134 HD2 -0.17 0.01 -0.07 -0.04 7.15 6.88 2wbcA1 TYR 134 HE2 -0.11 -0.01 -0.05 -0.04 6.85 6.64 2wbcA1 CYS 135 H -0.60 0.82 0.15 -0.55 8.50 8.33 2wbcA1 CYS 135 HA -0.34 0.12 0.90 -0.75 4.58 4.51 2wbcA1 CYS 135 HB2 -0.28 0.07 -0.09 -0.04 2.97 2.62 2wbcA1 CYS 135 HB3 -0.23 -0.06 -0.38 -0.04 2.97 2.27 2wbcA1 GLN 136 H -0.30 0.50 0.23 -0.55 8.47 8.36 2wbcA1 GLN 136 HE21 -0.00 -0.04 0.01 -0.04 6.97 6.89 2wbcA1 GLN 136 HE22 0.01 -0.00 0.03 -0.04 7.69 7.68 2wbcA1 GLN 136 HA -0.23 0.00 0.44 -0.75 4.36 3.82 2wbcA1 GLN 136 HB2 -0.08 0.01 0.29 -0.04 2.15 2.32 2wbcA1 GLN 136 HB3 -0.03 -0.04 0.10 -0.04 2.02 2.01 2wbcA1 GLN 136 HG2 0.03 0.00 0.06 -0.04 2.40 2.45 2wbcA1 GLN 136 HG3 0.05 0.00 0.05 -0.04 2.39 2.45 2wbcA1 HIS 137 H -0.11 0.22 0.41 -0.55 8.41 8.38 2wbcA1 HIS 137 HA -0.11 0.76 1.03 -0.75 4.63 5.55 2wbcA1 HIS 137 HB2 -0.20 -0.01 0.01 -0.04 3.26 3.02 2wbcA1 HIS 137 HB3 -0.16 0.06 0.19 -0.04 3.20 3.25 2wbcA1 HIS 137 HD2 -0.13 0.32 0.12 -0.04 6.97 7.23 2wbcA1 HIS 137 HE1 -0.06 -0.09 0.02 -0.04 7.75 7.57 2wbcA1 ASP 138 H 0.01 -0.02 -0.17 -0.55 8.40 7.67 2wbcA1 ASP 138 HA -0.08 0.24 0.77 -0.75 4.63 4.81 2wbcA1 ASP 138 HB2 0.02 -0.06 0.10 -0.04 2.71 2.73 2wbcA1 ASP 138 HB3 -0.01 0.01 0.00 -0.04 2.70 2.67 2wbcA1 GLU 139 H 0.01 0.07 -0.09 -0.55 8.60 8.04 2wbcA1 GLU 139 HA -0.00 0.09 0.53 -0.75 4.29 4.16 2wbcA1 GLU 139 HB2 0.01 -0.04 0.08 -0.04 2.09 2.09 2wbcA1 GLU 139 HB3 0.00 0.02 0.12 -0.04 1.99 2.10 2wbcA1 GLU 139 HG2 0.00 0.06 -0.05 -0.04 2.34 2.31 2wbcA1 GLU 139 HG3 0.00 0.00 0.01 -0.04 2.34 2.31 2wbcA1 GLU 140 H 0.00 0.49 0.05 -0.55 8.60 8.60 2wbcA1 GLU 140 HA 0.04 0.03 0.27 -0.75 4.29 3.87 2wbcA1 GLU 140 HB2 0.00 -0.01 0.08 -0.04 2.09 2.12 2wbcA1 GLU 140 HB3 0.00 0.00 0.04 -0.04 1.99 2.00 2wbcA1 GLU 140 HG2 0.02 0.04 -0.11 -0.04 2.34 2.24 2wbcA1 GLU 140 HG3 0.01 -0.01 0.03 -0.04 2.34 2.32 2wbcA1 ASP 141 H 0.11 0.24 -0.12 -0.55 8.40 8.08 2wbcA1 ASP 141 HA -0.03 -0.02 0.22 -0.75 4.63 4.05 2wbcA1 ASP 141 HB2 -0.01 0.35 0.21 -0.04 2.71 3.22 2wbcA1 ASP 141 HB3 -0.03 -0.08 0.07 -0.04 2.70 2.61 2wbcA1 VAL 142 H -0.09 0.16 0.07 -0.55 8.24 7.83 2wbcA1 VAL 142 HA -0.11 0.68 0.65 -0.75 4.13 4.59 2wbcA1 VAL 142 HB -0.52 0.06 -0.28 -0.04 2.12 1.34 2wbcA1 VAL 142 HG13 -0.23 -0.02 -0.04 -0.04 0.97 0.64 2wbcA1 VAL 142 HG23 -0.24 0.00 -0.39 -0.04 0.95 0.29 2wbcA1 LYS 143 H -0.12 0.42 0.05 -0.55 8.42 8.22 2wbcA1 LYS 143 HA -0.08 0.16 0.77 -0.75 4.32 4.41 2wbcA1 LYS 143 HB2 -0.06 0.01 0.04 -0.04 1.87 1.83 2wbcA1 LYS 143 HB3 -0.05 -0.03 -0.02 -0.04 1.79 1.64 2wbcA1 LYS 143 HG2 -0.05 0.11 -0.05 -0.04 1.46 1.44 2wbcA1 LYS 143 HG3 -0.03 -0.01 -0.05 -0.04 1.46 1.33 2wbcA1 LYS 143 HD2 -0.03 -0.02 -0.06 -0.04 1.69 1.54 2wbcA1 LYS 143 HD3 -0.04 0.01 0.02 -0.04 1.68 1.62 2wbcA1 LYS 143 HE2 -0.03 0.03 0.01 -0.04 2.99 2.96 2wbcA1 LYS 143 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2wbcA1 CYS 144 H -0.09 0.24 0.01 -0.55 8.50 8.11 2wbcA1 CYS 144 HA -0.16 0.21 1.02 -0.75 4.58 4.89 2wbcA1 CYS 144 HB2 -0.10 0.02 0.14 -0.04 2.97 2.99 2wbcA1 CYS 144 HB3 -0.14 0.05 -0.13 -0.04 2.97 2.71 2wbcA1 ASP 145 H -0.08 0.24 0.19 -0.55 8.40 8.20 2wbcA1 ASP 145 HA -0.06 0.23 0.86 -0.75 4.63 4.90 2wbcA1 ASP 145 HB2 0.01 -0.00 0.15 -0.04 2.71 2.83 2wbcA1 ASP 145 HB3 -0.02 0.04 -0.01 -0.04 2.70 2.67 2wbcA1 GLN 146 H -0.08 0.18 0.24 -0.55 8.47 8.26 2wbcA1 GLN 146 HE21 0.24 -0.00 -0.02 -0.04 6.97 7.15 2wbcA1 GLN 146 HE22 0.21 -0.03 -0.00 -0.04 7.69 7.83 2wbcA1 GLN 146 HA 0.09 0.20 0.93 -0.75 4.36 4.83 2wbcA1 GLN 146 HB2 0.19 0.05 0.15 -0.04 2.15 2.50 2wbcA1 GLN 146 HB3 0.15 0.05 0.14 -0.04 2.02 2.32 2wbcA1 GLN 146 HG2 0.08 0.09 -0.05 -0.04 2.40 2.49 2wbcA1 GLN 146 HG3 0.06 -0.11 -0.13 -0.04 2.39 2.17 2wbcA1 TYR 147 H 0.23 0.25 0.29 -0.55 8.29 8.51 2wbcA1 TYR 147 HA 0.11 0.27 1.18 -0.75 4.56 5.36 2wbcA1 TYR 147 HB2 0.07 -0.07 0.02 -0.04 3.06 3.04 2wbcA1 TYR 147 HB3 0.08 0.09 -0.01 -0.04 2.98 3.11 2wbcA1 TYR 147 HD2 0.07 0.02 -0.06 -0.04 7.15 7.14 2wbcA1 TYR 147 HE2 0.06 -0.01 -0.11 -0.04 6.85 6.76 2wbcA1 ILE 148 H 0.30 0.57 0.32 -0.55 8.25 8.89 2wbcA1 ILE 148 HA 0.15 0.25 0.82 -0.75 4.18 4.65 2wbcA1 ILE 148 HB 0.19 -0.04 0.15 -0.04 1.89 2.15 2wbcA1 ILE 148 HG12 0.27 0.02 -0.39 -0.04 1.49 1.35 2wbcA1 ILE 148 HG13 0.33 -0.01 -0.22 -0.04 1.21 1.27 2wbcA1 ILE 148 HG23 0.13 -0.00 -0.14 -0.04 0.93 0.88 2wbcA1 ILE 148 HD13 0.21 0.02 -0.36 -0.04 0.88 0.71 2wbcA1 GLY 149 H 0.10 0.87 0.38 -0.55 8.43 9.24 2wbcA1 GLY 149 HA2 0.10 0.01 0.76 -0.51 4.01 4.36 2wbcA1 GLY 149 HA3 0.08 0.22 0.38 -0.51 4.01 4.17 2wbcA1 ILE 150 H 0.06 0.18 0.14 -0.55 8.25 8.08 2wbcA1 ILE 150 HA 0.06 0.31 0.81 -0.75 4.18 4.61 2wbcA1 ILE 150 HB 0.02 -0.05 -0.12 -0.04 1.89 1.71 2wbcA1 ILE 150 HG12 0.03 -0.02 0.06 -0.04 1.49 1.52 2wbcA1 ILE 150 HG13 0.03 -0.02 -0.16 -0.04 1.21 1.01 2wbcA1 ILE 150 HG23 0.05 0.01 -0.16 -0.04 0.93 0.79 2wbcA1 ILE 150 HD13 -0.00 0.01 -0.04 -0.04 0.88 0.80 2wbcA1 HIS 151 H 0.06 0.54 0.12 -0.55 8.41 8.59 2wbcA1 HIS 151 HA 0.00 0.10 0.66 -0.75 4.63 4.63 2wbcA1 HIS 151 HB2 0.00 0.07 -0.09 -0.04 3.26 3.20 2wbcA1 HIS 151 HB3 -0.00 0.03 0.06 -0.04 3.20 3.24 2wbcA1 HIS 151 HD2 -0.01 -0.05 -0.12 -0.04 6.97 6.75 2wbcA1 HIS 151 HE1 -0.00 -0.03 -0.02 -0.04 7.75 7.65 2wbcA1 ARG 152 H -0.09 0.14 0.05 -0.55 8.46 8.01 2wbcA1 ARG 152 HA -0.16 0.24 0.58 -0.75 4.34 4.25 2wbcA1 ARG 152 HB2 -0.09 -0.02 0.07 -0.04 1.90 1.81 2wbcA1 ARG 152 HB3 -0.09 0.06 -0.09 -0.04 1.80 1.64 2wbcA1 ARG 152 HG2 -0.05 -0.02 -0.08 -0.04 1.67 1.49 2wbcA1 ARG 152 HG3 -0.03 -0.02 0.01 -0.04 1.67 1.59 2wbcA1 ARG 152 HD2 -0.03 0.05 -0.03 -0.04 3.22 3.17 2wbcA1 ARG 152 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.13 2wbcA1 ASP 153 H -0.17 0.53 0.20 -0.55 8.40 8.41 2wbcA1 ASP 153 HA -0.23 0.27 0.81 -0.75 4.63 4.73 2wbcA1 ASP 153 HB2 -0.06 -0.14 0.21 -0.04 2.71 2.68 2wbcA1 ASP 153 HB3 -0.13 0.16 0.06 -0.04 2.70 2.75 2wbcA1 ARG 154 H -0.04 0.16 0.16 -0.55 8.46 8.20 2wbcA1 ARG 154 HA -0.02 0.15 0.38 -0.75 4.34 4.09 2wbcA1 ARG 154 HB2 -0.01 0.06 0.05 -0.04 1.90 1.96 2wbcA1 ARG 154 HB3 -0.01 0.05 0.15 -0.04 1.80 1.95 2wbcA1 ARG 154 HG2 -0.01 0.03 0.13 -0.04 1.67 1.78 2wbcA1 ARG 154 HG3 -0.02 -0.31 0.17 -0.04 1.67 1.47 2wbcA1 ARG 154 HD2 -0.01 -0.00 0.03 -0.04 3.22 3.20 2wbcA1 ARG 154 HD3 -0.01 0.05 -0.03 -0.04 3.22 3.18 2wbcA1 ASN 155 H -0.03 0.04 -0.09 -0.55 8.53 7.90 2wbcA1 ASN 155 HD21 -0.01 0.00 0.02 -0.04 7.03 7.00 2wbcA1 ASN 155 HD22 -0.01 0.06 0.01 -0.04 7.74 7.76 2wbcA1 ASN 155 HA -0.02 0.17 0.46 -0.75 4.76 4.62 2wbcA1 ASN 155 HB2 -0.03 -0.04 0.00 -0.04 2.88 2.77 2wbcA1 ASN 155 HB3 -0.02 0.07 0.14 -0.04 2.79 2.94 2wbcA1 GLY 156 H -0.05 0.38 -0.83 -0.55 8.43 7.39 2wbcA1 GLY 156 HA2 -0.04 0.11 0.21 -0.51 4.01 3.78 2wbcA1 GLY 156 HA3 -0.03 0.15 0.61 -0.51 4.01 4.23 2wbcA1 ASN 157 H -0.05 -0.06 -0.33 -0.55 8.53 7.54 2wbcA1 ASN 157 HD21 -0.03 0.08 -0.03 -0.04 7.03 7.01 2wbcA1 ASN 157 HD22 -0.03 -0.08 -0.02 -0.04 7.74 7.57 2wbcA1 ASN 157 HA -0.03 0.12 0.33 -0.75 4.76 4.43 2wbcA1 ASN 157 HB2 -0.05 -0.10 0.07 -0.04 2.88 2.76 2wbcA1 ASN 157 HB3 -0.04 0.08 -0.14 -0.04 2.79 2.65 2wbcA1 ARG 158 H -0.03 0.26 0.14 -0.55 8.46 8.28 2wbcA1 ARG 158 HA -0.05 0.07 0.49 -0.75 4.34 4.09 2wbcA1 ARG 158 HB2 0.00 0.19 0.28 -0.04 1.90 2.32 2wbcA1 ARG 158 HB3 0.00 -0.02 0.05 -0.04 1.80 1.79 2wbcA1 ARG 158 HG2 -0.02 -0.04 -0.03 -0.04 1.67 1.54 2wbcA1 ARG 158 HG3 -0.01 0.07 0.08 -0.04 1.67 1.77 2wbcA1 ARG 158 HD2 0.02 0.07 -0.16 -0.04 3.22 3.11 2wbcA1 ARG 158 HD3 0.01 0.03 -0.02 -0.04 3.22 3.20 2wbcA1 ARG 159 H -0.06 0.59 0.10 -0.55 8.46 8.54 2wbcA1 ARG 159 HA -0.03 0.10 0.75 -0.75 4.34 4.41 2wbcA1 ARG 159 HB2 -0.01 0.13 -0.01 -0.04 1.90 1.96 2wbcA1 ARG 159 HB3 -0.03 -0.12 -0.05 -0.04 1.80 1.56 2wbcA1 ARG 159 HG2 -0.08 0.29 0.25 -0.04 1.67 2.08 2wbcA1 ARG 159 HG3 0.05 -0.06 0.07 -0.04 1.67 1.70 2wbcA1 ARG 159 HD2 0.08 -0.03 -0.06 -0.04 3.22 3.17 2wbcA1 ARG 159 HD3 0.05 0.02 -0.06 -0.04 3.22 3.19 2wbcA1 LEU 160 H -0.06 0.56 0.36 -0.55 8.37 8.69 2wbcA1 LEU 160 HA 0.02 0.16 0.56 -0.75 4.35 4.34 2wbcA1 LEU 160 HB2 -0.16 0.08 0.07 -0.04 1.64 1.59 2wbcA1 LEU 160 HB3 -0.05 -0.05 -0.07 -0.04 1.64 1.43 2wbcA1 LEU 160 HG 0.04 0.03 -0.15 -0.04 1.64 1.52 2wbcA1 LEU 160 HD13 -0.01 -0.01 -0.26 -0.04 0.93 0.60 2wbcA1 LEU 160 HD23 -0.09 -0.01 -0.17 -0.04 0.89 0.58 2wbcA1 VAL 161 H 0.05 0.74 0.43 -0.55 8.24 8.92 2wbcA1 VAL 161 HA 0.01 -0.05 0.80 -0.75 4.13 4.13 2wbcA1 VAL 161 HB 0.05 -0.00 -0.51 -0.04 2.12 1.61 2wbcA1 VAL 161 HG13 0.08 0.02 -0.28 -0.04 0.97 0.75 2wbcA1 VAL 161 HG23 0.00 -0.01 0.02 -0.04 0.95 0.92 2wbcA1 VAL 162 H -0.01 0.50 0.21 -0.55 8.24 8.38 2wbcA1 VAL 162 HA 0.08 0.33 0.84 -0.75 4.13 4.63 2wbcA1 VAL 162 HB -0.03 0.03 0.17 -0.04 2.12 2.25 2wbcA1 VAL 162 HG13 0.08 -0.02 -0.04 -0.04 0.97 0.95 2wbcA1 VAL 162 HG23 -0.14 -0.02 -0.09 -0.04 0.95 0.66 2wbcA1 THR 163 H 0.12 0.44 0.28 -0.55 8.28 8.56 2wbcA1 THR 163 HA 0.03 0.28 0.94 -0.75 4.39 4.89 2wbcA1 THR 163 HB 0.03 -0.05 -0.11 -0.04 4.32 4.16 2wbcA1 THR 163 HG23 0.04 0.06 -0.36 -0.04 1.22 0.92 2wbcA1 GLU 164 H 0.03 0.25 0.02 -0.55 8.60 8.35 2wbcA1 GLU 164 HA 0.06 0.11 0.67 -0.75 4.29 4.38 2wbcA1 GLU 164 HB2 0.01 0.03 0.22 -0.04 2.09 2.32 2wbcA1 GLU 164 HB3 0.02 0.02 0.11 -0.04 1.99 2.10 2wbcA1 GLU 164 HG2 0.02 0.02 -0.00 -0.04 2.34 2.34 2wbcA1 GLU 164 HG3 0.02 -0.02 0.02 -0.04 2.34 2.31 2wbcA1 GLU 165 H 0.07 0.26 -0.01 -0.55 8.60 8.38 2wbcA1 GLU 165 HA -0.06 -0.03 0.30 -0.75 4.29 3.74 2wbcA1 GLU 165 HB2 0.00 0.06 -0.13 -0.04 2.09 1.98 2wbcA1 GLU 165 HB3 -0.04 0.02 0.10 -0.04 1.99 2.03 2wbcA1 GLU 165 HG2 0.05 -0.02 -0.01 -0.04 2.34 2.31 2wbcA1 GLU 165 HG3 0.01 0.01 0.01 -0.04 2.34 2.32 2wbcA1 ASN 166 H -0.02 0.05 -0.34 -0.55 8.53 7.68 2wbcA1 ASN 166 HD21 0.02 -0.02 0.04 -0.04 7.03 7.04 2wbcA1 ASN 166 HD22 0.03 -0.00 0.02 -0.04 7.74 7.74 2wbcA1 ASN 166 HA -0.01 0.14 0.53 -0.75 4.76 4.66 2wbcA1 ASN 166 HB2 0.01 0.11 -0.13 -0.04 2.88 2.83 2wbcA1 ASN 166 HB3 0.02 -0.09 -0.06 -0.04 2.79 2.63 2wbcA1 PRO 167 HA 0.02 0.14 0.59 -0.51 4.44 4.67 2wbcA1 PRO 167 HB2 -0.16 0.04 -0.00 -0.04 2.28 2.12 2wbcA1 PRO 167 HB3 -0.34 0.03 0.11 -0.04 2.02 1.78 2wbcA1 PRO 167 HG2 -0.54 0.06 0.00 -0.04 2.03 1.51 2wbcA1 PRO 167 HG3 -0.69 -0.04 0.00 -0.04 2.03 1.26 2wbcA1 PRO 167 HD2 -0.11 0.14 0.02 -0.04 3.68 3.69 2wbcA1 PRO 167 HD3 -0.13 0.01 -0.34 -0.04 3.65 3.15 2wbcA1 LEU 168 H 0.11 0.41 0.44 -0.55 8.37 8.78 2wbcA1 LEU 168 HA 0.11 0.11 0.77 -0.75 4.35 4.57 2wbcA1 LEU 168 HB2 0.13 0.04 0.07 -0.04 1.64 1.85 2wbcA1 LEU 168 HB3 0.10 -0.05 0.08 -0.04 1.64 1.74 2wbcA1 LEU 168 HG 0.14 0.24 -0.04 -0.04 1.64 1.93 2wbcA1 LEU 168 HD13 0.18 -0.03 -0.24 -0.04 0.93 0.80 2wbcA1 LEU 168 HD23 0.12 -0.01 -0.20 -0.04 0.89 0.76 2wbcA1 GLU 169 H 0.15 0.15 0.19 -0.55 8.60 8.55 2wbcA1 GLU 169 HA 0.15 0.40 0.96 -0.75 4.29 5.05 2wbcA1 GLU 169 HB2 0.16 -0.15 0.08 -0.04 2.09 2.13 2wbcA1 GLU 169 HB3 0.04 -0.00 -0.00 -0.04 1.99 1.98 2wbcA1 GLU 169 HG2 0.05 0.05 -0.19 -0.04 2.34 2.22 2wbcA1 GLU 169 HG3 0.09 0.03 -0.31 -0.04 2.34 2.12 2wbcA1 LEU 170 H 0.19 0.62 0.33 -0.55 8.37 8.96 2wbcA1 LEU 170 HA 0.18 0.42 0.96 -0.75 4.35 5.15 2wbcA1 LEU 170 HB2 0.29 -0.07 -0.14 -0.04 1.64 1.67 2wbcA1 LEU 170 HB3 0.20 0.01 -0.16 -0.04 1.64 1.66 2wbcA1 LEU 170 HG 0.23 -0.08 -0.61 -0.04 1.64 1.14 2wbcA1 LEU 170 HD13 0.33 -0.01 -0.24 -0.04 0.93 0.96 2wbcA1 LEU 170 HD23 0.20 0.04 -0.33 -0.04 0.89 0.76 2wbcA1 VAL 171 H 0.16 0.77 0.22 -0.55 8.24 8.83 2wbcA1 VAL 171 HA 0.11 0.22 0.81 -0.75 4.13 4.52 2wbcA1 VAL 171 HB 0.15 0.07 -0.04 -0.04 2.12 2.26 2wbcA1 VAL 171 HG13 0.12 -0.00 -0.10 -0.04 0.97 0.95 2wbcA1 VAL 171 HG23 0.13 0.01 -0.25 -0.04 0.95 0.80 2wbcA1 LEU 172 H 0.07 0.24 0.09 -0.55 8.37 8.22 2wbcA1 LEU 172 HA 0.08 0.26 0.81 -0.75 4.35 4.75 2wbcA1 LEU 172 HB2 -0.18 -0.01 0.16 -0.04 1.64 1.57 2wbcA1 LEU 172 HB3 -0.33 0.00 -0.05 -0.04 1.64 1.22 2wbcA1 LEU 172 HG -0.43 0.03 -0.13 -0.04 1.64 1.07 2wbcA1 LEU 172 HD13 -0.19 0.02 -0.31 -0.04 0.93 0.41 2wbcA1 LEU 172 HD23 -0.77 0.02 -0.12 -0.04 0.89 -0.03 2wbcA1 LEU 173 H 0.22 0.75 0.33 -0.55 8.37 9.12 2wbcA1 LEU 173 HA 0.19 -0.04 0.81 -0.75 4.35 4.56 2wbcA1 LEU 173 HB2 0.18 0.04 0.05 -0.04 1.64 1.87 2wbcA1 LEU 173 HB3 0.30 -0.01 0.19 -0.04 1.64 2.08 2wbcA1 LEU 173 HG 0.10 0.01 -0.02 -0.04 1.64 1.69 2wbcA1 LEU 173 HD13 0.14 0.03 -0.08 -0.04 0.93 0.98 2wbcA1 LEU 173 HD23 0.12 0.00 -0.01 -0.04 0.89 0.96 2wbcA1 LYS 174 H 0.20 0.06 0.20 -0.55 8.42 8.33 2wbcA1 LYS 174 HA -0.49 0.06 0.45 -0.75 4.32 3.59 2wbcA1 LYS 174 HB2 0.09 -0.09 0.16 -0.04 1.87 1.99 2wbcA1 LYS 174 HB3 -0.01 0.00 0.07 -0.04 1.79 1.81 2wbcA1 LYS 174 HG2 -0.22 0.22 -0.02 -0.04 1.46 1.40 2wbcA1 LYS 174 HG3 -0.53 -0.01 0.11 -0.04 1.46 0.99 2wbcA1 LYS 174 HD2 0.04 -0.08 0.02 -0.04 1.69 1.63 2wbcA1 LYS 174 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 2wbcA1 LYS 174 HE2 -0.04 0.03 0.03 -0.04 2.99 2.98 2wbcA1 LYS 174 HE3 -0.03 -0.03 0.05 -0.04 2.99 2.94 2wbcA1 ALA 175 H -0.48 0.57 0.39 -0.55 8.40 8.34 2wbcA1 ALA 175 HA -0.03 0.15 0.78 -0.75 4.34 4.48 2wbcA1 ALA 175 HB3 -0.72 -0.01 -0.12 -0.04 1.41 0.51 2wbcA1 LYS 176 H 0.05 0.13 0.05 -0.55 8.42 8.10 2wbcA1 LYS 176 HA -0.01 -0.04 0.36 -0.75 4.32 3.88 2wbcA1 LYS 176 HB2 -0.07 0.48 0.78 -0.04 1.87 3.02 2wbcA1 LYS 176 HB3 -0.02 -0.05 0.20 -0.04 1.79 1.87 2wbcA1 LYS 176 HG2 -0.05 -0.02 0.08 -0.04 1.46 1.43 2wbcA1 LYS 176 HG3 -0.03 -0.05 0.05 -0.04 1.46 1.39 2wbcA1 LYS 176 HD2 -0.12 0.15 -0.39 -0.04 1.69 1.29 2wbcA1 LYS 176 HD3 -0.07 -0.02 -0.02 -0.04 1.68 1.52 2wbcA1 LYS 176 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.89 2wbcA1 LYS 176 HE3 -0.04 -0.05 -0.04 -0.04 2.99 2.82 2wbcA1 SER 177 H 0.05 0.16 0.16 -0.55 8.46 8.28 2wbcA1 SER 177 HA 0.02 -0.03 0.31 -0.75 4.49 4.03 2wbcA1 SER 177 HB2 0.02 0.41 0.69 -0.04 3.95 5.02 2wbcA1 SER 177 HB3 0.03 -0.01 0.02 -0.04 3.93 3.94 2wbcA1 GLU 178 H 0.01 0.06 0.13 -0.55 8.60 8.26 2wbcA1 GLU 178 HA 0.00 0.03 0.35 -0.75 4.29 3.92 2wbcA1 GLU 178 HB2 -0.00 0.10 -0.17 -0.04 2.09 1.98 2wbcA1 GLU 178 HB3 -0.01 -0.10 0.22 -0.04 1.99 2.06 2wbcA1 GLU 178 HG2 -0.00 0.03 0.09 -0.04 2.34 2.41 2wbcA1 GLU 178 HG3 0.00 -0.08 0.05 -0.04 2.34 2.28 2wbcA1 THR 179 H -0.01 0.30 0.28 -0.55 8.28 8.29 2wbcA1 THR 179 HA -0.02 0.03 0.30 -0.75 4.39 3.95 2wbcA1 THR 179 HB 0.00 0.28 0.56 -0.04 4.32 5.12 2wbcA1 THR 179 HG23 -0.01 -0.01 -0.24 -0.04 1.22 0.93 2wbcA1 ALA 180 H -0.02 0.14 0.14 -0.55 8.40 8.11 2wbcA1 ALA 180 HA -0.03 0.21 0.80 -0.75 4.34 4.56 2wbcA1 ALA 180 HB3 -0.04 -0.01 0.07 -0.04 1.41 1.40 2wbcA1 SER 181 H -0.06 0.36 0.24 -0.55 8.46 8.45 2wbcA1 SER 181 HA -0.05 0.04 0.43 -0.75 4.49 4.16 2wbcA1 SER 181 HB2 -0.09 -0.06 0.02 -0.04 3.95 3.78 2wbcA1 SER 181 HB3 -0.05 0.14 0.06 -0.04 3.93 4.04 2wbcA1 SER 182 H -0.07 0.08 0.06 -0.55 8.46 7.99 2wbcA1 SER 182 HA -0.06 0.20 0.72 -0.75 4.49 4.59 2wbcA1 SER 182 HB2 -0.01 -0.25 0.24 -0.04 3.95 3.89 2wbcA1 SER 182 HB3 0.01 0.07 0.13 -0.04 3.93 4.10 2wbcA1 HIS 183 H 0.03 0.06 0.05 -0.55 8.41 8.01 2wbcA1 HIS 183 HA -0.00 0.16 0.30 -0.75 4.63 4.33 2wbcA1 HIS 183 HB2 -0.00 -0.04 -0.14 -0.04 3.26 3.04 2wbcA1 HIS 183 HB3 -0.00 0.01 0.05 -0.04 3.20 3.21 2wbcA1 HIS 183 HD2 -0.01 -0.06 -0.12 -0.04 6.97 6.74 2wbcA1 HIS 183 HE1 -0.00 -0.03 0.02 -0.04 7.75 7.69