============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TRP 25 1.040 14.963 -8.088 17.486 -99.200 -91.000 TRP6 25 1.020 14.336 -8.860 19.633 -99.200 -91.000 TRP 27 1.040 8.241 -8.216 17.274 -99.200 -91.000 TRP6 27 1.020 8.697 -10.315 18.233 -99.200 -91.000 PHE 37 1.000 12.224 9.455 4.614 -99.200 -91.000 HIS 38 0.900 11.970 3.485 8.824 -99.200 -91.000 PHE 39 1.000 5.890 7.089 7.281 -99.200 -91.000 TRP 49 1.040 -6.348 -6.341 11.933 -99.200 -91.000 TRP6 49 1.020 -7.438 -4.258 11.892 -99.200 -91.000 HIS 55 0.900 4.637 9.937 16.644 -99.200 -91.000 PHE 69 1.000 20.153 -7.326 9.483 -99.200 -91.000 PHE 87 1.000 -9.784 0.442 11.171 -99.200 -91.000 TYR 92 0.840 -2.240 11.613 18.182 -99.200 -91.000 PHE 112 1.000 2.407 -13.691 10.723 -99.200 -91.000 PHE 128 1.000 4.529 -6.623 30.503 -99.200 -91.000 TRP 139 1.040 16.070 -0.884 9.760 -99.200 -91.000 TRP6 139 1.020 14.075 -2.119 9.792 -99.200 -91.000 TYR 144 0.840 20.339 16.253 17.210 -99.200 -91.000 TYR 167 0.840 15.064 11.457 33.893 -99.200 -91.000 TRP 168 1.040 10.936 13.006 29.384 -99.200 -91.000 TRP6 168 1.020 11.988 14.557 27.991 -99.200 -91.000 TRP 203 1.040 10.959 -12.034 22.780 -99.200 -91.000 TRP6 203 1.020 12.412 -10.669 24.008 -99.200 -91.000 TRP 211 1.040 6.235 11.695 24.323 -99.200 -91.000 TRP6 211 1.020 7.190 13.002 26.100 -99.200 -91.000 TYR 224 0.840 9.726 3.611 24.636 -99.200 -91.000 TRP 233 1.040 -9.102 2.311 19.775 -99.200 -91.000 TRP6 233 1.020 -7.301 2.014 18.303 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1acbE1 CYS 1 HA 0.10 -0.06 0.17 -0.75 4.58 4.04 1acbE1 CYS 1 HB2 0.00 -0.00 -0.58 -0.04 2.97 2.35 1acbE1 CYS 1 HB3 0.07 -0.04 -0.15 -0.04 2.97 2.81 1acbE1 GLY 2 H 0.06 0.63 0.24 -0.55 8.43 8.82 1acbE1 GLY 2 HA2 -0.09 -0.04 0.45 -0.51 4.01 3.82 1acbE1 GLY 2 HA3 0.05 0.09 0.51 -0.51 4.01 4.14 1acbE1 VAL 3 H 0.24 0.13 -0.40 -0.55 8.24 7.67 1acbE1 VAL 3 HA 0.30 0.18 0.83 -0.75 4.13 4.69 1acbE1 VAL 3 HB 0.11 -0.03 0.05 -0.04 2.12 2.20 1acbE1 VAL 3 HG13 0.08 0.00 -0.11 -0.04 0.97 0.90 1acbE1 VAL 3 HG23 0.09 0.07 -0.20 -0.04 0.95 0.86 1acbE1 PRO 4 HA 0.00 -0.03 0.37 -0.51 4.44 4.27 1acbE1 PRO 4 HB2 -0.17 0.28 -0.27 -0.04 2.28 2.07 1acbE1 PRO 4 HB3 -0.33 0.03 0.04 -0.04 2.02 1.71 1acbE1 PRO 4 HG2 -0.05 0.01 0.11 -0.04 2.03 2.06 1acbE1 PRO 4 HG3 -0.27 0.03 0.08 -0.04 2.03 1.83 1acbE1 PRO 4 HD2 0.36 0.13 0.17 -0.04 3.68 4.30 1acbE1 PRO 4 HD3 0.63 0.06 -0.19 -0.04 3.65 4.10 1acbE1 ALA 5 H -0.05 0.16 0.18 -0.55 8.40 8.14 1acbE1 ALA 5 HA -0.02 0.02 0.33 -0.75 4.34 3.92 1acbE1 ALA 5 HB3 -0.04 0.04 0.14 -0.04 1.41 1.51 1acbE1 ILE 6 H -0.14 0.20 -0.09 -0.55 8.25 7.66 1acbE1 ILE 6 HA -0.12 0.03 0.68 -0.75 4.18 4.02 1acbE1 ILE 6 HB -0.22 0.09 -0.24 -0.04 1.89 1.48 1acbE1 ILE 6 HG12 -0.11 -0.03 -0.08 -0.04 1.49 1.24 1acbE1 ILE 6 HG13 -0.10 -0.12 -0.27 -0.04 1.21 0.68 1acbE1 ILE 6 HG23 -0.18 0.04 -0.18 -0.04 0.93 0.57 1acbE1 ILE 6 HD13 -0.11 0.06 -0.11 -0.04 0.88 0.68 1acbE1 GLN 7 H -0.11 0.08 0.07 -0.55 8.47 7.96 1acbE1 GLN 7 HA -0.14 0.21 0.57 -0.75 4.36 4.26 1acbE1 GLN 7 HB2 -0.07 -0.08 0.07 -0.04 2.15 2.03 1acbE1 GLN 7 HB3 -0.03 0.05 0.04 -0.04 2.02 2.03 1acbE1 GLN 7 HG2 -0.01 0.07 -0.02 -0.04 2.40 2.40 1acbE1 GLN 7 HG3 -0.04 0.03 0.02 -0.04 2.39 2.35 1acbE1 GLN 7 HE21 -0.00 -0.06 0.00 -0.04 6.97 6.87 1acbE1 GLN 7 HE22 0.01 0.04 -0.00 -0.04 7.69 7.70 1acbE1 PRO 8 HA -0.47 0.00 0.40 -0.51 4.44 3.87 1acbE1 PRO 8 HB2 -0.26 -0.09 -0.12 -0.04 2.28 1.77 1acbE1 PRO 8 HB3 -1.55 -0.00 0.00 -0.04 2.02 0.42 1acbE1 PRO 8 HG2 -0.20 -0.06 0.05 -0.04 2.03 1.77 1acbE1 PRO 8 HG3 -1.49 0.18 0.10 -0.04 2.03 0.79 1acbE1 PRO 8 HD2 -0.04 0.03 0.23 -0.04 3.68 3.85 1acbE1 PRO 8 HD3 -0.36 0.37 0.32 -0.04 3.65 3.94 1acbE1 VAL 9 H -0.09 0.11 0.12 -0.55 8.24 7.83 1acbE1 VAL 9 HA 0.01 0.24 0.99 -0.75 4.13 4.62 1acbE1 VAL 9 HB -0.03 -0.04 0.14 -0.04 2.12 2.14 1acbE1 VAL 9 HG13 0.01 -0.01 -0.23 -0.04 0.97 0.70 1acbE1 VAL 9 HG23 -0.05 0.04 -0.15 -0.04 0.95 0.76 1acbE1 LEU 10 H 0.08 0.33 0.05 -0.55 8.37 8.29 1acbE1 LEU 10 HA 0.11 0.17 0.72 -0.75 4.35 4.60 1acbE1 LEU 10 HB2 0.18 0.05 0.02 -0.04 1.64 1.85 1acbE1 LEU 10 HB3 0.14 -0.37 -0.16 -0.04 1.64 1.21 1acbE1 LEU 10 HG 0.25 -0.02 -0.11 -0.04 1.64 1.72 1acbE1 LEU 10 HD13 0.19 0.02 -0.14 -0.04 0.93 0.96 1acbE1 LEU 10 HD23 0.47 0.02 -0.20 -0.04 0.89 1.13 1acbE1 SER 11 H 0.06 0.16 0.15 -0.55 8.46 8.29 1acbE1 SER 11 HA 0.04 0.14 0.50 -0.75 4.49 4.41 1acbE1 SER 11 HB2 0.03 0.04 0.08 -0.04 3.95 4.06 1acbE1 SER 11 HB3 0.03 0.00 0.15 -0.04 3.93 4.07 1acbE1 GLY 12 H 0.06 -0.03 -0.06 -0.55 8.43 7.85 1acbE1 GLY 12 HA2 0.04 0.11 0.43 -0.51 4.01 4.08 1acbE1 GLY 12 HA3 0.06 -0.04 0.21 -0.51 4.01 3.73 1acbE1 LEU 13 H 0.13 -0.07 -0.29 -0.55 8.37 7.59 1acbE1 LEU 13 HA 0.07 0.23 0.44 -0.75 4.35 4.34 1acbE1 LEU 13 HB2 0.19 -0.00 -0.01 -0.04 1.64 1.78 1acbE1 LEU 13 HB3 0.07 0.03 0.04 -0.04 1.64 1.74 1acbE1 LEU 13 HG 0.11 -0.12 -0.85 -0.04 1.64 0.74 1acbE1 LEU 13 HD13 0.32 -0.01 -0.16 -0.04 0.93 1.05 1acbE1 LEU 13 HD23 0.07 0.02 -0.06 -0.04 0.89 0.88 1acbE1 ILE 16 HA -0.01 -0.07 0.19 -0.75 4.18 3.54 1acbE1 ILE 16 HB -0.06 -0.01 -0.16 -0.04 1.89 1.63 1acbE1 ILE 16 HG12 -0.04 -0.08 -0.19 -0.04 1.49 1.14 1acbE1 ILE 16 HG13 -0.07 -0.08 -0.21 -0.04 1.21 0.81 1acbE1 ILE 16 HG23 -0.04 -0.04 -0.51 -0.04 0.93 0.30 1acbE1 ILE 16 HD13 -0.13 -0.00 -0.37 -0.04 0.88 0.33 1acbE1 VAL 17 H 0.01 0.65 0.17 -0.55 8.24 8.52 1acbE1 VAL 17 HA 0.02 0.22 0.89 -0.75 4.13 4.50 1acbE1 VAL 17 HB 0.03 -0.13 0.11 -0.04 2.12 2.08 1acbE1 VAL 17 HG13 0.03 0.04 -0.02 -0.04 0.97 0.98 1acbE1 VAL 17 HG23 0.05 0.04 -0.31 -0.04 0.95 0.69 1acbE1 ASN 18 H 0.01 0.20 0.25 -0.55 8.53 8.44 1acbE1 ASN 18 HA 0.01 0.00 0.41 -0.75 4.76 4.42 1acbE1 ASN 18 HB2 0.01 0.12 0.03 -0.04 2.88 3.00 1acbE1 ASN 18 HB3 0.01 -0.03 0.40 -0.04 2.79 3.12 1acbE1 ASN 18 HD21 0.02 -0.09 0.04 -0.04 7.03 6.96 1acbE1 ASN 18 HD22 0.01 0.12 0.03 -0.04 7.74 7.86 1acbE1 GLY 19 H -0.01 0.12 -0.20 -0.55 8.43 7.80 1acbE1 GLY 19 HA2 -0.01 0.15 0.78 -0.51 4.01 4.41 1acbE1 GLY 19 HA3 -0.03 0.07 0.27 -0.51 4.01 3.81 1acbE1 GLU 20 H -0.01 0.64 0.55 -0.55 8.60 9.24 1acbE1 GLU 20 HA 0.01 0.23 1.13 -0.75 4.29 4.90 1acbE1 GLU 20 HB2 0.03 0.08 0.11 -0.04 2.09 2.27 1acbE1 GLU 20 HB3 0.02 0.02 0.09 -0.04 1.99 2.07 1acbE1 GLU 20 HG2 0.01 0.01 0.22 -0.04 2.34 2.54 1acbE1 GLU 20 HG3 0.04 0.01 0.05 -0.04 2.34 2.40 1acbE1 GLU 21 H 0.03 0.09 0.17 -0.55 8.60 8.35 1acbE1 GLU 21 HA 0.03 0.19 0.63 -0.75 4.29 4.38 1acbE1 GLU 21 HB2 0.05 -0.05 0.14 -0.04 2.09 2.19 1acbE1 GLU 21 HB3 0.07 -0.03 0.12 -0.04 1.99 2.11 1acbE1 GLU 21 HG2 0.28 0.18 -0.03 -0.04 2.34 2.72 1acbE1 GLU 21 HG3 0.08 0.05 -0.01 -0.04 2.34 2.42 1acbE1 ALA 22 H 0.12 0.63 0.26 -0.55 8.40 8.86 1acbE1 ALA 22 HA 0.13 0.07 0.47 -0.75 4.34 4.26 1acbE1 ALA 22 HB3 0.23 -0.01 -0.13 -0.04 1.41 1.45 1acbE1 VAL 23 H -0.07 0.05 0.11 -0.55 8.24 7.78 1acbE1 VAL 23 HA -0.18 0.15 0.64 -0.75 4.13 3.98 1acbE1 VAL 23 HB -0.24 -0.10 0.09 -0.04 2.12 1.83 1acbE1 VAL 23 HG13 -0.19 0.06 -0.16 -0.04 0.97 0.63 1acbE1 VAL 23 HG23 -0.10 0.02 0.03 -0.04 0.95 0.86 1acbE1 PRO 24 HA -0.50 -0.02 0.34 -0.51 4.44 3.74 1acbE1 PRO 24 HB2 -0.35 0.04 -0.01 -0.04 2.28 1.91 1acbE1 PRO 24 HB3 -0.85 -0.03 0.06 -0.04 2.02 1.15 1acbE1 PRO 24 HG2 -0.39 0.03 0.07 -0.04 2.03 1.70 1acbE1 PRO 24 HG3 -0.97 0.03 0.07 -0.04 2.03 1.12 1acbE1 PRO 24 HD2 -0.31 0.08 0.18 -0.04 3.68 3.60 1acbE1 PRO 24 HD3 -0.48 0.30 0.26 -0.04 3.65 3.69 1acbE1 GLY 25 H -0.02 0.13 0.09 -0.55 8.43 8.09 1acbE1 GLY 25 HA2 -0.09 0.08 0.27 -0.51 4.01 3.76 1acbE1 GLY 25 HA3 -0.13 0.06 0.39 -0.51 4.01 3.82 1acbE1 SER 26 H -0.33 0.45 -0.31 -0.55 8.46 7.73 1acbE1 SER 26 HA -0.48 0.26 0.36 -0.75 4.49 3.88 1acbE1 SER 26 HB2 -0.96 -0.09 -0.13 -0.04 3.95 2.73 1acbE1 SER 26 HB3 -0.45 0.04 -0.34 -0.04 3.93 3.14 1acbE1 TRP 27 H -0.41 0.08 -0.40 -0.55 7.97 6.69 1acbE1 TRP 27 HA -1.28 0.17 0.68 -0.75 4.62 3.44 1acbE1 TRP 27 HB2 -0.49 0.01 0.13 -0.04 3.23 2.84 1acbE1 TRP 27 HB3 -0.78 -0.04 0.07 -0.04 3.23 2.45 1acbE1 TRP 27 HD1 -0.28 0.01 -0.15 -0.04 7.22 6.76 1acbE1 TRP 27 HE1 -0.20 -0.03 -0.16 -0.04 10.20 9.76 1acbE1 TRP 27 HE3 -0.65 -0.04 -0.01 -0.04 7.59 6.85 1acbE1 TRP 27 HZ2 -0.22 -0.06 -0.17 -0.04 7.44 6.95 1acbE1 TRP 27 HZ3 -1.89 -0.01 -0.07 -0.04 7.13 5.11 1acbE1 TRP 27 HH2 -0.86 -0.04 -0.11 -0.04 7.19 6.14 1acbE1 PRO 28 HA -0.21 0.24 0.36 -0.51 4.44 4.32 1acbE1 PRO 28 HB2 -0.16 -0.14 -0.27 -0.04 2.28 1.67 1acbE1 PRO 28 HB3 -0.19 0.11 -0.24 -0.04 2.02 1.65 1acbE1 PRO 28 HG2 -0.15 -0.03 -0.17 -0.04 2.03 1.65 1acbE1 PRO 28 HG3 -0.26 0.08 -0.02 -0.04 2.03 1.78 1acbE1 PRO 28 HD2 -1.67 0.01 -0.04 -0.04 3.68 1.95 1acbE1 PRO 28 HD3 -0.78 0.33 -0.59 -0.04 3.65 2.57 1acbE1 TRP 29 H -0.89 0.03 -0.33 -0.55 7.97 6.23 1acbE1 TRP 29 HA -0.02 0.32 0.90 -0.75 4.62 5.06 1acbE1 TRP 29 HB2 0.03 -0.09 0.19 -0.04 3.23 3.33 1acbE1 TRP 29 HB3 0.00 -0.01 0.07 -0.04 3.23 3.26 1acbE1 TRP 29 HD1 -0.00 0.01 -0.18 -0.04 7.22 7.01 1acbE1 TRP 29 HE1 -0.08 -0.02 -0.10 -0.04 10.20 9.97 1acbE1 TRP 29 HE3 -0.01 0.03 -0.49 -0.04 7.59 7.09 1acbE1 TRP 29 HZ2 -0.06 -0.02 -0.07 -0.04 7.44 7.25 1acbE1 TRP 29 HZ3 0.06 -0.03 -0.23 -0.04 7.13 6.89 1acbE1 TRP 29 HH2 -0.07 0.08 -0.07 -0.04 7.19 7.09 1acbE1 GLN 30 H -0.24 0.34 -0.25 -0.55 8.47 7.77 1acbE1 GLN 30 HA 0.17 0.11 0.69 -0.75 4.36 4.58 1acbE1 GLN 30 HB2 -0.12 -0.11 0.13 -0.04 2.15 2.02 1acbE1 GLN 30 HB3 -0.08 0.13 0.19 -0.04 2.02 2.22 1acbE1 GLN 30 HG2 -0.42 -0.06 -0.07 -0.04 2.40 1.81 1acbE1 GLN 30 HG3 0.19 0.11 -0.31 -0.04 2.39 2.34 1acbE1 GLN 30 HE21 0.08 -0.08 0.19 -0.04 6.97 7.12 1acbE1 GLN 30 HE22 0.28 0.33 0.18 -0.04 7.69 8.44 1acbE1 VAL 31 H 0.17 0.63 0.44 -0.55 8.24 8.93 1acbE1 VAL 31 HA 0.19 0.24 1.03 -0.75 4.13 4.84 1acbE1 VAL 31 HB 0.09 -0.01 -0.05 -0.04 2.12 2.11 1acbE1 VAL 31 HG13 0.14 0.00 -0.23 -0.04 0.97 0.84 1acbE1 VAL 31 HG23 0.11 0.01 -0.39 -0.04 0.95 0.63 1acbE1 SER 32 H 0.08 0.68 0.36 -0.55 8.46 9.03 1acbE1 SER 32 HA 0.16 0.17 0.94 -0.75 4.49 5.01 1acbE1 SER 32 HB2 -0.45 0.02 -0.00 -0.04 3.95 3.47 1acbE1 SER 32 HB3 -0.18 -0.01 0.15 -0.04 3.93 3.85 1acbE1 LEU 33 H -0.34 0.78 0.32 -0.55 8.37 8.58 1acbE1 LEU 33 HA -0.16 0.27 1.01 -0.75 4.35 4.72 1acbE1 LEU 33 HB2 -0.57 0.14 -0.04 -0.04 1.64 1.12 1acbE1 LEU 33 HB3 -0.84 -0.07 -0.06 -0.04 1.64 0.63 1acbE1 LEU 33 HG -0.08 -0.01 -0.17 -0.04 1.64 1.34 1acbE1 LEU 33 HD13 -0.04 0.02 -0.45 -0.04 0.93 0.41 1acbE1 LEU 33 HD23 -0.11 0.04 -0.25 -0.04 0.89 0.52 1acbE1 GLN 34 H -0.05 0.63 0.28 -0.55 8.47 8.78 1acbE1 GLN 34 HA 0.04 0.29 1.00 -0.75 4.36 4.93 1acbE1 GLN 34 HB2 -0.00 -0.02 -0.08 -0.04 2.15 2.01 1acbE1 GLN 34 HB3 0.05 -0.00 -0.27 -0.04 2.02 1.75 1acbE1 GLN 34 HG2 -0.06 0.02 -0.54 -0.04 2.40 1.78 1acbE1 GLN 34 HG3 -0.11 -0.12 -0.58 -0.04 2.39 1.54 1acbE1 GLN 34 HE21 -0.18 0.01 -0.07 -0.04 6.97 6.68 1acbE1 GLN 34 HE22 -0.20 -0.06 -0.14 -0.04 7.69 7.25 1acbE1 ASP 35 H 0.31 0.46 0.21 -0.55 8.40 8.82 1acbE1 ASP 35 HA 0.17 0.23 0.88 -0.75 4.63 5.15 1acbE1 ASP 35 HB2 0.04 -0.10 0.22 -0.04 2.71 2.83 1acbE1 ASP 35 HB3 0.06 0.11 0.10 -0.04 2.70 2.93 1acbE1 LYS 36 H 0.04 0.18 0.16 -0.55 8.42 8.25 1acbE1 LYS 36 HA 0.03 0.15 0.34 -0.75 4.32 4.09 1acbE1 LYS 36 HB2 0.01 -0.07 0.16 -0.04 1.87 1.93 1acbE1 LYS 36 HB3 0.01 0.01 -0.05 -0.04 1.79 1.72 1acbE1 LYS 36 HG2 0.01 -0.01 0.06 -0.04 1.46 1.48 1acbE1 LYS 36 HG3 0.01 0.21 0.12 -0.04 1.46 1.76 1acbE1 LYS 36 HD2 -0.00 -0.03 0.06 -0.04 1.69 1.67 1acbE1 LYS 36 HD3 -0.00 -0.04 0.03 -0.04 1.68 1.62 1acbE1 LYS 36 HE2 0.00 0.03 0.04 -0.04 2.99 3.02 1acbE1 LYS 36 HE3 -0.00 -0.01 0.08 -0.04 2.99 3.02 1acbE1 THR 37 H 0.05 -0.05 -0.38 -0.55 8.28 7.36 1acbE1 THR 37 HA 0.03 0.14 0.46 -0.75 4.39 4.26 1acbE1 THR 37 HB 0.04 -0.11 0.08 -0.04 4.32 4.29 1acbE1 THR 37 HG23 0.10 -0.06 -0.11 -0.04 1.22 1.11 1acbE1 GLY 38 H 0.09 0.36 -0.40 -0.55 8.43 7.92 1acbE1 GLY 38 HA2 0.04 0.06 0.17 -0.51 4.01 3.77 1acbE1 GLY 38 HA3 0.04 0.20 0.77 -0.51 4.01 4.51 1acbE1 PHE 39 H 0.25 -0.08 -0.09 -0.55 8.34 7.86 1acbE1 PHE 39 HA 0.04 0.16 0.52 -0.75 4.62 4.59 1acbE1 PHE 39 HB2 0.03 0.04 -0.02 -0.04 3.15 3.16 1acbE1 PHE 39 HB3 0.06 -0.15 0.11 -0.04 3.06 3.04 1acbE1 PHE 39 HD2 0.10 -0.08 -0.17 -0.04 7.28 7.10 1acbE1 PHE 39 HE2 0.11 -0.02 -0.09 -0.04 7.38 7.33 1acbE1 PHE 39 HZ 0.09 -0.01 -0.04 -0.04 7.32 7.32 1acbE1 HIS 40 H -0.38 0.20 0.21 -0.55 8.41 7.89 1acbE1 HIS 40 HA -0.23 0.18 0.66 -0.75 4.63 4.48 1acbE1 HIS 40 HB2 -0.36 -0.01 0.05 -0.04 3.26 2.90 1acbE1 HIS 40 HB3 -0.42 -0.00 0.19 -0.04 3.20 2.93 1acbE1 HIS 40 HD2 -0.20 -0.04 -0.22 -0.04 6.97 6.47 1acbE1 HIS 40 HE1 0.14 -0.07 -0.12 -0.04 7.75 7.66 1acbE1 PHE 41 H -0.68 0.44 0.41 -0.55 8.34 7.95 1acbE1 PHE 41 HA -0.05 0.20 0.96 -0.75 4.62 4.98 1acbE1 PHE 41 HB2 0.10 -0.02 0.05 -0.04 3.15 3.24 1acbE1 PHE 41 HB3 0.33 -0.04 -0.04 -0.04 3.06 3.26 1acbE1 PHE 41 HD2 0.04 0.02 -0.05 -0.04 7.28 7.26 1acbE1 PHE 41 HE2 -0.01 -0.06 -0.35 -0.04 7.38 6.92 1acbE1 PHE 41 HZ -0.02 -0.10 -0.19 -0.04 7.32 6.97 1acbE1 CYS 42 H -1.20 0.33 0.34 -0.55 8.50 7.42 1acbE1 CYS 42 HA -0.20 0.10 0.59 -0.75 4.58 4.32 1acbE1 CYS 42 HB2 -0.64 -0.10 -0.07 -0.04 2.97 2.12 1acbE1 CYS 42 HB3 -0.23 0.19 0.06 -0.04 2.97 2.95 1acbE1 GLY 43 H -0.05 0.69 0.21 -0.55 8.43 8.74 1acbE1 GLY 43 HA2 0.10 0.16 0.84 -0.51 4.01 4.60 1acbE1 GLY 43 HA3 0.12 0.00 0.38 -0.51 4.01 4.01 1acbE1 GLY 44 H 0.11 0.43 0.34 -0.55 8.43 8.76 1acbE1 GLY 44 HA2 0.06 0.38 0.48 -0.51 4.01 4.41 1acbE1 GLY 44 HA3 0.06 -0.02 0.38 -0.51 4.01 3.91 1acbE1 SER 45 H 0.11 0.50 0.37 -0.55 8.46 8.90 1acbE1 SER 45 HA 0.21 0.43 1.16 -0.75 4.49 5.54 1acbE1 SER 45 HB2 0.10 -0.06 -0.03 -0.04 3.95 3.92 1acbE1 SER 45 HB3 0.33 0.00 0.04 -0.04 3.93 4.25 1acbE1 LEU 46 H 0.25 0.59 0.37 -0.55 8.37 9.03 1acbE1 LEU 46 HA 0.21 0.12 0.81 -0.75 4.35 4.73 1acbE1 LEU 46 HB2 0.22 0.08 0.29 -0.04 1.64 2.19 1acbE1 LEU 46 HB3 0.30 0.00 -0.03 -0.04 1.64 1.88 1acbE1 LEU 46 HG 0.19 -0.06 -0.03 -0.04 1.64 1.70 1acbE1 LEU 46 HD13 0.18 0.01 -0.03 -0.04 0.93 1.04 1acbE1 LEU 46 HD23 0.32 0.01 -0.02 -0.04 0.89 1.16 1acbE1 ILE 47 H 0.21 0.45 0.37 -0.55 8.25 8.74 1acbE1 ILE 47 HA 0.09 0.26 0.99 -0.75 4.18 4.77 1acbE1 ILE 47 HB 0.03 0.02 0.13 -0.04 1.89 2.03 1acbE1 ILE 47 HG12 0.18 0.05 -0.19 -0.04 1.49 1.48 1acbE1 ILE 47 HG13 0.12 -0.03 -0.27 -0.04 1.21 0.99 1acbE1 ILE 47 HG23 0.05 0.01 -0.11 -0.04 0.93 0.83 1acbE1 ILE 47 HD13 -0.09 -0.01 -0.12 -0.04 0.88 0.62 1acbE1 ASN 48 H 0.29 0.31 0.23 -0.55 8.53 8.81 1acbE1 ASN 48 HA 0.26 0.21 0.50 -0.75 4.76 4.98 1acbE1 ASN 48 HB2 0.23 -0.42 -0.05 -0.04 2.88 2.60 1acbE1 ASN 48 HB3 0.12 -0.10 0.27 -0.04 2.79 3.05 1acbE1 ASN 48 HD21 0.04 -0.00 -0.08 -0.04 7.03 6.96 1acbE1 ASN 48 HD22 0.13 0.28 0.34 -0.04 7.74 8.45 1acbE1 GLU 49 H -0.03 0.19 0.20 -0.55 8.60 8.41 1acbE1 GLU 49 HA -0.18 0.20 0.61 -0.75 4.29 4.16 1acbE1 GLU 49 HB2 -0.20 0.03 0.06 -0.04 2.09 1.94 1acbE1 GLU 49 HB3 -0.51 0.24 0.16 -0.04 1.99 1.83 1acbE1 GLU 49 HG2 -0.81 -0.06 -0.06 -0.04 2.34 1.37 1acbE1 GLU 49 HG3 -0.19 -0.02 0.16 -0.04 2.34 2.25 1acbE1 ASN 50 H 0.10 -0.04 -0.01 -0.55 8.53 8.03 1acbE1 ASN 50 HA -0.09 0.24 0.88 -0.75 4.76 5.04 1acbE1 ASN 50 HB2 0.04 0.00 0.02 -0.04 2.88 2.90 1acbE1 ASN 50 HB3 -0.35 0.07 0.13 -0.04 2.79 2.60 1acbE1 ASN 50 HD21 -0.03 0.04 -0.05 -0.04 7.03 6.95 1acbE1 ASN 50 HD22 0.05 -0.01 0.01 -0.04 7.74 7.74 1acbE1 TRP 51 H 0.28 0.04 -0.16 -0.55 7.97 7.58 1acbE1 TRP 51 HA 0.06 0.46 1.11 -0.75 4.62 5.50 1acbE1 TRP 51 HB2 0.03 -0.11 -0.08 -0.04 3.23 3.02 1acbE1 TRP 51 HB3 0.03 0.04 -0.06 -0.04 3.23 3.20 1acbE1 TRP 51 HD1 -0.01 -0.16 -0.22 -0.04 7.22 6.79 1acbE1 TRP 51 HE1 -0.05 0.05 -0.07 -0.04 10.20 10.09 1acbE1 TRP 51 HE3 0.06 0.00 -0.26 -0.04 7.59 7.34 1acbE1 TRP 51 HZ2 -0.14 0.14 -0.05 -0.04 7.44 7.35 1acbE1 TRP 51 HZ3 -0.02 -0.05 -0.29 -0.04 7.13 6.73 1acbE1 TRP 51 HH2 -0.80 0.04 -0.17 -0.04 7.19 6.22 1acbE1 VAL 52 H 0.33 0.54 0.32 -0.55 8.24 8.87 1acbE1 VAL 52 HA 0.20 0.23 0.96 -0.75 4.13 4.76 1acbE1 VAL 52 HB 0.14 -0.04 -0.02 -0.04 2.12 2.16 1acbE1 VAL 52 HG13 0.11 -0.00 -0.28 -0.04 0.97 0.76 1acbE1 VAL 52 HG23 0.14 -0.01 -0.33 -0.04 0.95 0.71 1acbE1 VAL 53 H 0.14 0.59 0.36 -0.55 8.24 8.78 1acbE1 VAL 53 HA 0.18 0.27 1.19 -0.75 4.13 5.02 1acbE1 VAL 53 HB 0.12 -0.05 0.02 -0.04 2.12 2.17 1acbE1 VAL 53 HG13 0.08 0.03 0.05 -0.04 0.97 1.09 1acbE1 VAL 53 HG23 0.12 0.01 -0.00 -0.04 0.95 1.04 1acbE1 THR 54 H 0.11 0.61 0.37 -0.55 8.28 8.82 1acbE1 THR 54 HA 0.04 0.31 0.81 -0.75 4.39 4.79 1acbE1 THR 54 HB 0.04 0.04 -0.18 -0.04 4.32 4.18 1acbE1 THR 54 HG23 0.04 0.00 -0.28 -0.04 1.22 0.95 1acbE1 ALA 55 H -0.09 0.21 0.22 -0.55 8.40 8.21 1acbE1 ALA 55 HA -0.06 0.28 0.67 -0.75 4.34 4.48 1acbE1 ALA 55 HB3 -0.28 0.01 0.08 -0.04 1.41 1.18 1acbE1 ALA 56 H -0.18 0.15 -0.36 -0.55 8.40 7.46 1acbE1 ALA 56 HA -0.22 0.10 0.12 -0.75 4.34 3.59 1acbE1 ALA 56 HB3 -0.74 0.03 -0.02 -0.04 1.41 0.64 1acbE1 HIS 57 H -0.18 0.06 -0.21 -0.55 8.41 7.53 1acbE1 HIS 57 HA -0.11 0.12 0.38 -0.75 4.63 4.27 1acbE1 HIS 57 HB2 0.08 0.07 0.06 -0.04 3.26 3.44 1acbE1 HIS 57 HB3 0.04 -0.06 0.03 -0.04 3.20 3.16 1acbE1 HIS 57 HD2 0.06 0.04 -0.36 -0.04 6.97 6.65 1acbE1 HIS 57 HE1 0.04 0.12 0.16 -0.04 7.75 8.03 1acbE1 CYS 58 H -0.31 0.33 -0.67 -0.55 8.50 7.30 1acbE1 CYS 58 HA 0.08 0.11 0.48 -0.75 4.58 4.50 1acbE1 CYS 58 HB2 -0.05 0.10 0.01 -0.04 2.97 2.99 1acbE1 CYS 58 HB3 0.21 -0.00 -0.07 -0.04 2.97 3.07 1acbE1 GLY 59 H -0.03 0.34 -0.35 -0.55 8.43 7.85 1acbE1 GLY 59 HA2 -0.00 0.02 0.20 -0.51 4.01 3.72 1acbE1 GLY 59 HA3 -0.01 0.05 0.24 -0.51 4.01 3.78 1acbE1 VAL 60 H 0.07 -0.00 -0.27 -0.55 8.24 7.49 1acbE1 VAL 60 HA 0.13 0.09 0.21 -0.75 4.13 3.80 1acbE1 VAL 60 HB 0.08 -0.06 -0.20 -0.04 2.12 1.90 1acbE1 VAL 60 HG13 0.12 0.02 -0.22 -0.04 0.97 0.85 1acbE1 VAL 60 HG23 0.18 -0.00 -0.19 -0.04 0.95 0.90 1acbE1 THR 61 H 0.06 0.20 0.16 -0.55 8.28 8.15 1acbE1 THR 61 HA -0.00 0.20 0.78 -0.75 4.39 4.62 1acbE1 THR 61 HB -0.02 -0.01 0.12 -0.04 4.32 4.37 1acbE1 THR 61 HG23 -0.04 0.06 -0.16 -0.04 1.22 1.04 1acbE1 THR 62 H -0.02 0.19 0.11 -0.55 8.28 8.02 1acbE1 THR 62 HA -0.01 0.10 0.34 -0.75 4.39 4.06 1acbE1 THR 62 HB -0.02 0.15 0.08 -0.04 4.32 4.49 1acbE1 THR 62 HG23 -0.05 -0.00 -0.18 -0.04 1.22 0.95 1acbE1 SER 63 H -0.00 -0.05 -0.38 -0.55 8.46 7.48 1acbE1 SER 63 HA 0.00 0.14 0.53 -0.75 4.49 4.40 1acbE1 SER 63 HB2 -0.01 -0.03 0.05 -0.04 3.95 3.91 1acbE1 SER 63 HB3 -0.01 -0.02 -0.10 -0.04 3.93 3.76 1acbE1 ASP 64 H 0.04 0.38 -0.32 -0.55 8.40 7.95 1acbE1 ASP 64 HA 0.09 0.03 0.68 -0.75 4.63 4.68 1acbE1 ASP 64 HB2 0.13 0.07 0.05 -0.04 2.71 2.92 1acbE1 ASP 64 HB3 0.25 0.09 0.02 -0.04 2.70 3.02 1acbE1 VAL 65 H 0.09 0.74 0.30 -0.55 8.24 8.81 1acbE1 VAL 65 HA 0.03 0.22 0.86 -0.75 4.13 4.49 1acbE1 VAL 65 HB 0.03 -0.01 -0.20 -0.04 2.12 1.91 1acbE1 VAL 65 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.71 1acbE1 VAL 65 HG23 0.01 -0.00 -0.18 -0.04 0.95 0.74 1acbE1 VAL 66 H 0.02 0.77 0.25 -0.55 8.24 8.73 1acbE1 VAL 66 HA 0.00 0.18 0.84 -0.75 4.13 4.41 1acbE1 VAL 66 HB 0.03 0.01 0.10 -0.04 2.12 2.22 1acbE1 VAL 66 HG13 0.06 -0.01 -0.26 -0.04 0.97 0.72 1acbE1 VAL 66 HG23 0.04 -0.01 -0.25 -0.04 0.95 0.69 1acbE1 VAL 67 H -0.01 0.84 0.34 -0.55 8.24 8.86 1acbE1 VAL 67 HA 0.01 0.33 1.19 -0.75 4.13 4.90 1acbE1 VAL 67 HB -0.08 -0.07 0.12 -0.04 2.12 2.04 1acbE1 VAL 67 HG13 -0.04 -0.01 -0.16 -0.04 0.97 0.72 1acbE1 VAL 67 HG23 -0.04 0.01 -0.16 -0.04 0.95 0.72 1acbE1 ALA 68 H 0.04 0.73 0.38 -0.55 8.40 9.01 1acbE1 ALA 68 HA 0.10 0.28 1.19 -0.75 4.34 5.15 1acbE1 ALA 68 HB3 0.09 0.01 -0.02 -0.04 1.41 1.45 1acbE1 GLY 69 H 0.09 0.36 0.23 -0.55 8.43 8.56 1acbE1 GLY 69 HA2 0.05 0.24 0.35 -0.51 4.01 4.14 1acbE1 GLY 69 HA3 0.06 0.08 0.55 -0.51 4.01 4.19 1acbE1 GLU 70 H 0.14 0.10 -0.28 -0.55 8.60 8.01 1acbE1 GLU 70 HA 0.12 0.06 0.51 -0.75 4.29 4.23 1acbE1 GLU 70 HB2 -0.01 0.02 -0.21 -0.04 2.09 1.85 1acbE1 GLU 70 HB3 0.08 0.06 -0.15 -0.04 1.99 1.94 1acbE1 GLU 70 HG2 -0.06 -0.07 -0.49 -0.04 2.34 1.68 1acbE1 GLU 70 HG3 -0.07 0.04 -0.24 -0.04 2.34 2.02 1acbE1 PHE 71 H 0.24 0.01 0.09 -0.55 8.34 8.12 1acbE1 PHE 71 HA 0.24 0.23 0.96 -0.75 4.62 5.29 1acbE1 PHE 71 HB2 0.04 -0.04 -0.03 -0.04 3.15 3.09 1acbE1 PHE 71 HB3 0.06 -0.02 0.12 -0.04 3.06 3.18 1acbE1 PHE 71 HD2 0.02 -0.02 -0.03 -0.04 7.28 7.21 1acbE1 PHE 71 HE2 -0.00 0.06 -0.10 -0.04 7.38 7.30 1acbE1 PHE 71 HZ 0.00 0.06 -0.04 -0.04 7.32 7.30 1acbE1 ASP 72 H 0.18 0.09 0.18 -0.55 8.40 8.30 1acbE1 ASP 72 HA -0.14 0.44 1.01 -0.75 4.63 5.19 1acbE1 ASP 72 HB2 0.03 0.05 -0.07 -0.04 2.71 2.69 1acbE1 ASP 72 HB3 0.13 -0.03 0.18 -0.04 2.70 2.94 1acbE1 GLN 73 H -0.16 0.76 0.28 -0.55 8.47 8.80 1acbE1 GLN 73 HA -0.25 0.05 0.28 -0.75 4.36 3.68 1acbE1 GLN 73 HB2 -0.25 0.02 0.29 -0.04 2.15 2.17 1acbE1 GLN 73 HB3 -0.29 0.03 0.06 -0.04 2.02 1.77 1acbE1 GLN 73 HG2 -0.82 -0.10 -0.00 -0.04 2.40 1.43 1acbE1 GLN 73 HG3 -1.02 0.19 0.10 -0.04 2.39 1.61 1acbE1 GLN 73 HE21 -0.78 -0.01 -0.00 -0.04 6.97 6.14 1acbE1 GLN 73 HE22 -0.95 -0.07 -0.03 -0.04 7.69 6.60 1acbE1 GLY 74 H -0.08 -0.03 -0.23 -0.55 8.43 7.54 1acbE1 GLY 74 HA2 -0.05 0.13 0.43 -0.51 4.01 4.01 1acbE1 GLY 74 HA3 -0.03 -0.04 0.23 -0.51 4.01 3.66 1acbE1 SER 75 H -0.01 0.27 -0.19 -0.55 8.46 7.99 1acbE1 SER 75 HA 0.01 0.06 0.56 -0.75 4.49 4.36 1acbE1 SER 75 HB2 0.06 -0.02 0.09 -0.04 3.95 4.03 1acbE1 SER 75 HB3 0.03 0.07 -0.04 -0.04 3.93 3.96 1acbE1 SER 76 H 0.01 0.12 0.16 -0.55 8.46 8.21 1acbE1 SER 76 HA -0.00 0.21 0.70 -0.75 4.49 4.64 1acbE1 SER 76 HB2 0.00 0.01 0.16 -0.04 3.95 4.08 1acbE1 SER 76 HB3 -0.00 0.07 0.02 -0.04 3.93 3.98 1acbE1 SER 77 H 0.02 0.00 -0.09 -0.55 8.46 7.85 1acbE1 SER 77 HA 0.01 0.22 0.71 -0.75 4.49 4.68 1acbE1 SER 77 HB2 0.01 -0.06 0.01 -0.04 3.95 3.88 1acbE1 SER 77 HB3 0.02 -0.00 0.16 -0.04 3.93 4.07 1acbE1 GLU 78 H 0.02 0.28 -0.16 -0.55 8.60 8.20 1acbE1 GLU 78 HA 0.04 0.14 0.74 -0.75 4.29 4.45 1acbE1 GLU 78 HB2 0.03 0.05 -0.04 -0.04 2.09 2.09 1acbE1 GLU 78 HB3 0.06 0.10 -0.05 -0.04 1.99 2.06 1acbE1 GLU 78 HG2 0.07 0.06 -0.30 -0.04 2.34 2.13 1acbE1 GLU 78 HG3 0.05 0.08 -0.14 -0.04 2.34 2.29 1acbE1 LYS 79 H 0.02 0.17 0.00 -0.55 8.42 8.06 1acbE1 LYS 79 HA 0.02 0.12 0.57 -0.75 4.32 4.27 1acbE1 LYS 79 HB2 0.02 -0.05 0.16 -0.04 1.87 1.96 1acbE1 LYS 79 HB3 0.02 0.01 0.27 -0.04 1.79 2.05 1acbE1 LYS 79 HG2 0.01 -0.03 0.03 -0.04 1.46 1.43 1acbE1 LYS 79 HG3 0.02 0.03 0.03 -0.04 1.46 1.50 1acbE1 LYS 79 HD2 0.01 0.04 -0.10 -0.04 1.69 1.60 1acbE1 LYS 79 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.57 1acbE1 LYS 79 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1acbE1 LYS 79 HE3 0.01 0.04 -0.02 -0.04 2.99 2.99 1acbE1 ILE 80 H 0.02 0.41 -0.25 -0.55 8.25 7.88 1acbE1 ILE 80 HA 0.04 0.18 0.64 -0.75 4.18 4.29 1acbE1 ILE 80 HB 0.01 0.05 -0.10 -0.04 1.89 1.81 1acbE1 ILE 80 HG12 0.01 0.04 -0.00 -0.04 1.49 1.49 1acbE1 ILE 80 HG13 0.01 -0.03 -0.47 -0.04 1.21 0.68 1acbE1 ILE 80 HG23 0.02 0.00 -0.34 -0.04 0.93 0.57 1acbE1 ILE 80 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.71 1acbE1 GLN 81 H 0.04 0.60 0.26 -0.55 8.47 8.83 1acbE1 GLN 81 HA 0.02 0.14 0.87 -0.75 4.36 4.64 1acbE1 GLN 81 HB2 0.05 -0.06 0.03 -0.04 2.15 2.13 1acbE1 GLN 81 HB3 0.04 0.03 -0.02 -0.04 2.02 2.03 1acbE1 GLN 81 HG2 0.04 0.04 -0.12 -0.04 2.40 2.32 1acbE1 GLN 81 HG3 0.05 0.02 -0.20 -0.04 2.39 2.21 1acbE1 GLN 81 HE21 0.12 0.44 0.07 -0.04 6.97 7.56 1acbE1 GLN 81 HE22 0.07 0.01 -0.05 -0.04 7.69 7.68 1acbE1 LYS 82 H 0.01 0.20 0.09 -0.55 8.42 8.17 1acbE1 LYS 82 HA 0.01 0.23 0.94 -0.75 4.32 4.75 1acbE1 LYS 82 HB2 0.00 -0.03 0.15 -0.04 1.87 1.95 1acbE1 LYS 82 HB3 0.00 0.02 -0.03 -0.04 1.79 1.75 1acbE1 LYS 82 HG2 -0.01 0.02 -0.15 -0.04 1.46 1.28 1acbE1 LYS 82 HG3 -0.00 -0.02 -0.15 -0.04 1.46 1.25 1acbE1 LYS 82 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.58 1acbE1 LYS 82 HD3 -0.00 0.01 -0.09 -0.04 1.68 1.56 1acbE1 LYS 82 HE2 -0.01 0.02 -0.09 -0.04 2.99 2.87 1acbE1 LYS 82 HE3 -0.03 -0.01 -0.10 -0.04 2.99 2.81 1acbE1 LEU 83 H 0.02 0.83 0.29 -0.55 8.37 8.96 1acbE1 LEU 83 HA 0.01 0.12 0.90 -0.75 4.35 4.62 1acbE1 LEU 83 HB2 0.02 -0.07 0.02 -0.04 1.64 1.58 1acbE1 LEU 83 HB3 0.01 0.11 0.08 -0.04 1.64 1.80 1acbE1 LEU 83 HG 0.04 -0.05 -0.35 -0.04 1.64 1.23 1acbE1 LEU 83 HD13 0.07 -0.02 -0.11 -0.04 0.93 0.83 1acbE1 LEU 83 HD23 0.03 0.03 -0.18 -0.04 0.89 0.73 1acbE1 LYS 84 H -0.01 0.11 0.19 -0.55 8.42 8.17 1acbE1 LYS 84 HA 0.00 0.22 0.64 -0.75 4.32 4.44 1acbE1 LYS 84 HB2 -0.02 -0.11 0.08 -0.04 1.87 1.79 1acbE1 LYS 84 HB3 -0.01 0.11 0.02 -0.04 1.79 1.87 1acbE1 LYS 84 HG2 -0.00 -0.01 -0.08 -0.04 1.46 1.33 1acbE1 LYS 84 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.41 1acbE1 LYS 84 HD2 -0.01 -0.04 -0.00 -0.04 1.69 1.60 1acbE1 LYS 84 HD3 -0.01 0.08 0.05 -0.04 1.68 1.76 1acbE1 LYS 84 HE2 0.00 -0.03 -0.11 -0.04 2.99 2.81 1acbE1 LYS 84 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.87 1acbE1 ILE 85 H -0.01 0.39 0.22 -0.55 8.25 8.31 1acbE1 ILE 85 HA -0.04 0.12 0.85 -0.75 4.18 4.36 1acbE1 ILE 85 HB -0.00 0.00 0.05 -0.04 1.89 1.89 1acbE1 ILE 85 HG12 0.01 -0.02 -0.40 -0.04 1.49 1.04 1acbE1 ILE 85 HG13 0.02 0.22 -0.06 -0.04 1.21 1.35 1acbE1 ILE 85 HG23 -0.01 -0.03 -0.31 -0.04 0.93 0.54 1acbE1 ILE 85 HD13 0.04 -0.01 -0.33 -0.04 0.88 0.55 1acbE1 ALA 86 H -0.09 0.98 0.37 -0.55 8.40 9.11 1acbE1 ALA 86 HA -0.06 0.10 0.67 -0.75 4.34 4.30 1acbE1 ALA 86 HB3 -0.10 -0.02 -0.17 -0.04 1.41 1.08 1acbE1 LYS 87 H -0.11 0.35 0.23 -0.55 8.42 8.33 1acbE1 LYS 87 HA -0.16 0.12 0.72 -0.75 4.32 4.25 1acbE1 LYS 87 HB2 -0.11 0.00 -0.26 -0.04 1.87 1.46 1acbE1 LYS 87 HB3 -0.42 -0.02 -0.13 -0.04 1.79 1.18 1acbE1 LYS 87 HG2 -0.51 0.01 -0.00 -0.04 1.46 0.92 1acbE1 LYS 87 HG3 -0.18 0.06 0.12 -0.04 1.46 1.41 1acbE1 LYS 87 HD2 0.00 0.01 -0.07 -0.04 1.69 1.59 1acbE1 LYS 87 HD3 -0.09 -0.00 -0.04 -0.04 1.68 1.50 1acbE1 LYS 87 HE2 -0.07 -0.02 0.02 -0.04 2.99 2.88 1acbE1 LYS 87 HE3 -0.04 0.03 -0.01 -0.04 2.99 2.94 1acbE1 VAL 88 H -0.23 0.20 0.13 -0.55 8.24 7.78 1acbE1 VAL 88 HA 0.01 0.21 0.96 -0.75 4.13 4.56 1acbE1 VAL 88 HB -0.06 -0.02 0.06 -0.04 2.12 2.07 1acbE1 VAL 88 HG13 0.06 0.03 -0.28 -0.04 0.97 0.74 1acbE1 VAL 88 HG23 -0.01 0.01 -0.34 -0.04 0.95 0.58 1acbE1 PHE 89 H 0.38 0.96 0.28 -0.55 8.34 9.40 1acbE1 PHE 89 HA 0.21 0.24 1.12 -0.75 4.62 5.43 1acbE1 PHE 89 HB2 0.30 -0.09 0.16 -0.04 3.15 3.48 1acbE1 PHE 89 HB3 0.32 0.01 -0.01 -0.04 3.06 3.35 1acbE1 PHE 89 HD2 0.28 0.04 -0.14 -0.04 7.28 7.42 1acbE1 PHE 89 HE2 0.04 0.01 -0.12 -0.04 7.38 7.27 1acbE1 PHE 89 HZ 0.11 0.04 -0.10 -0.04 7.32 7.33 1acbE1 LYS 90 H 0.21 0.24 0.10 -0.55 8.42 8.41 1acbE1 LYS 90 HA 0.11 0.07 0.87 -0.75 4.32 4.61 1acbE1 LYS 90 HB2 0.06 0.01 0.04 -0.04 1.87 1.95 1acbE1 LYS 90 HB3 0.08 0.00 0.03 -0.04 1.79 1.86 1acbE1 LYS 90 HG2 -0.10 0.00 0.06 -0.04 1.46 1.38 1acbE1 LYS 90 HG3 -0.07 0.01 0.01 -0.04 1.46 1.37 1acbE1 LYS 90 HD2 0.08 -0.02 -0.09 -0.04 1.69 1.62 1acbE1 LYS 90 HD3 0.14 0.10 -0.12 -0.04 1.68 1.75 1acbE1 LYS 90 HE2 0.26 -0.04 -0.11 -0.04 2.99 3.06 1acbE1 LYS 90 HE3 -0.03 0.04 -0.05 -0.04 2.99 2.92 1acbE1 ASN 91 H -0.30 0.51 0.34 -0.55 8.53 8.54 1acbE1 ASN 91 HA -0.51 -0.00 0.51 -0.75 4.76 4.01 1acbE1 ASN 91 HB2 -1.75 0.07 0.17 -0.04 2.88 1.33 1acbE1 ASN 91 HB3 -0.53 0.10 0.31 -0.04 2.79 2.64 1acbE1 ASN 91 HD21 -0.65 -0.01 0.02 -0.04 7.03 6.35 1acbE1 ASN 91 HD22 -1.27 0.03 0.01 -0.04 7.74 6.47 1acbE1 SER 92 H -0.02 0.17 0.26 -0.55 8.46 8.32 1acbE1 SER 92 HA 0.05 0.11 0.34 -0.75 4.49 4.24 1acbE1 SER 92 HB2 0.06 0.02 0.06 -0.04 3.95 4.05 1acbE1 SER 92 HB3 0.12 0.05 0.16 -0.04 3.93 4.22 1acbE1 LYS 93 H -0.13 -0.01 -0.55 -0.55 8.42 7.17 1acbE1 LYS 93 HA -0.03 0.19 0.73 -0.75 4.32 4.46 1acbE1 LYS 93 HB2 -0.10 -0.03 0.01 -0.04 1.87 1.71 1acbE1 LYS 93 HB3 -0.04 -0.02 0.11 -0.04 1.79 1.79 1acbE1 LYS 93 HG2 -0.01 0.07 -0.03 -0.04 1.46 1.45 1acbE1 LYS 93 HG3 -0.01 -0.05 -0.12 -0.04 1.46 1.24 1acbE1 LYS 93 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.61 1acbE1 LYS 93 HD3 -0.00 0.00 0.00 -0.04 1.68 1.64 1acbE1 LYS 93 HE2 0.03 0.02 -0.03 -0.04 2.99 2.96 1acbE1 LYS 93 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1acbE1 TYR 94 H 0.04 0.62 -0.08 -0.55 8.29 8.32 1acbE1 TYR 94 HA -0.08 0.22 0.58 -0.75 4.56 4.53 1acbE1 TYR 94 HB2 -0.11 0.04 0.19 -0.04 3.06 3.14 1acbE1 TYR 94 HB3 -0.07 0.14 0.14 -0.04 2.98 3.15 1acbE1 TYR 94 HD2 -0.02 0.08 -0.27 -0.04 7.15 6.90 1acbE1 TYR 94 HE2 0.02 0.01 -0.19 -0.04 6.85 6.65 1acbE1 ASN 95 H -0.26 0.53 0.22 -0.55 8.53 8.47 1acbE1 ASN 95 HA -0.35 0.17 0.94 -0.75 4.76 4.77 1acbE1 ASN 95 HB2 -0.14 0.18 -0.01 -0.04 2.88 2.86 1acbE1 ASN 95 HB3 -0.17 -0.13 0.20 -0.04 2.79 2.64 1acbE1 ASN 95 HD21 -0.09 0.03 0.01 -0.04 7.03 6.93 1acbE1 ASN 95 HD22 -0.09 0.10 0.00 -0.04 7.74 7.71 1acbE1 SER 96 H -0.45 0.31 0.11 -0.55 8.46 7.88 1acbE1 SER 96 HA -0.46 0.07 0.30 -0.75 4.49 3.65 1acbE1 SER 96 HB2 -0.08 0.06 0.03 -0.04 3.95 3.92 1acbE1 SER 96 HB3 -0.14 0.06 0.06 -0.04 3.93 3.87 1acbE1 LEU 97 H -0.22 -0.02 -0.30 -0.55 8.37 7.29 1acbE1 LEU 97 HA -0.15 0.23 0.70 -0.75 4.35 4.37 1acbE1 LEU 97 HB2 -0.12 -0.03 0.07 -0.04 1.64 1.52 1acbE1 LEU 97 HB3 -0.13 -0.05 0.06 -0.04 1.64 1.48 1acbE1 LEU 97 HG -0.12 0.05 -0.04 -0.04 1.64 1.49 1acbE1 LEU 97 HD13 -0.09 0.02 -0.00 -0.04 0.93 0.82 1acbE1 LEU 97 HD23 -0.08 -0.00 -0.04 -0.04 0.89 0.73 1acbE1 THR 98 H -0.18 -0.04 -0.08 -0.55 8.28 7.44 1acbE1 THR 98 HA -0.23 0.24 0.73 -0.75 4.39 4.37 1acbE1 THR 98 HB -0.10 0.08 0.05 -0.04 4.32 4.31 1acbE1 THR 98 HG23 -0.10 -0.01 -0.03 -0.04 1.22 1.04 1acbE1 ILE 99 H -0.23 0.29 -0.24 -0.55 8.25 7.52 1acbE1 ILE 99 HA 0.00 0.04 0.21 -0.75 4.18 3.67 1acbE1 ILE 99 HB -0.26 0.09 0.09 -0.04 1.89 1.77 1acbE1 ILE 99 HG12 -0.53 0.03 -0.70 -0.04 1.49 0.24 1acbE1 ILE 99 HG13 -0.71 -0.03 -0.16 -0.04 1.21 0.26 1acbE1 ILE 99 HG23 0.12 -0.03 -0.02 -0.04 0.93 0.95 1acbE1 ILE 99 HD13 -0.19 0.01 -0.12 -0.04 0.88 0.54 1acbE1 ASN 100 H -0.10 0.10 -0.05 -0.55 8.53 7.94 1acbE1 ASN 100 HA 0.11 0.17 0.93 -0.75 4.76 5.21 1acbE1 ASN 100 HB2 0.01 0.16 -0.13 -0.04 2.88 2.88 1acbE1 ASN 100 HB3 -0.03 -0.01 0.05 -0.04 2.79 2.76 1acbE1 ASN 100 HD21 0.02 -0.08 0.01 -0.04 7.03 6.94 1acbE1 ASN 100 HD22 -0.00 0.05 -0.02 -0.04 7.74 7.73 1acbE1 ASN 101 H 0.07 0.15 0.12 -0.55 8.53 8.33 1acbE1 ASN 101 HA 0.02 0.06 0.31 -0.75 4.76 4.40 1acbE1 ASN 101 HB2 0.01 0.17 0.02 -0.04 2.88 3.04 1acbE1 ASN 101 HB3 -0.11 -0.05 0.12 -0.04 2.79 2.72 1acbE1 ASN 101 HD21 -0.02 -0.05 -0.09 -0.04 7.03 6.83 1acbE1 ASN 101 HD22 -0.03 0.49 -0.17 -0.04 7.74 7.99 1acbE1 ASP 102 H 0.11 0.15 -0.13 -0.55 8.40 7.98 1acbE1 ASP 102 HA 0.04 0.09 0.39 -0.75 4.63 4.39 1acbE1 ASP 102 HB2 0.25 0.21 -0.14 -0.04 2.71 2.99 1acbE1 ASP 102 HB3 0.14 0.02 0.20 -0.04 2.70 3.02 1acbE1 ILE 103 H -0.15 0.52 0.30 -0.55 8.25 8.37 1acbE1 ILE 103 HA -0.02 0.27 0.98 -0.75 4.18 4.66 1acbE1 ILE 103 HB 0.00 -0.03 -0.26 -0.04 1.89 1.57 1acbE1 ILE 103 HG12 0.30 -0.00 -0.17 -0.04 1.49 1.58 1acbE1 ILE 103 HG13 0.11 0.18 0.14 -0.04 1.21 1.60 1acbE1 ILE 103 HG23 -0.35 0.00 -0.08 -0.04 0.93 0.47 1acbE1 ILE 103 HD13 0.15 -0.01 -0.13 -0.04 0.88 0.85 1acbE1 THR 104 H 0.05 0.70 0.20 -0.55 8.28 8.69 1acbE1 THR 104 HA 0.21 0.25 0.90 -0.75 4.39 4.99 1acbE1 THR 104 HB 0.02 0.02 -0.37 -0.04 4.32 3.94 1acbE1 THR 104 HG23 0.16 0.01 -0.37 -0.04 1.22 0.98 1acbE1 LEU 105 H 0.49 0.66 0.29 -0.55 8.37 9.27 1acbE1 LEU 105 HA 0.32 0.27 1.09 -0.75 4.35 5.27 1acbE1 LEU 105 HB2 0.39 0.02 0.13 -0.04 1.64 2.14 1acbE1 LEU 105 HB3 0.51 0.02 -0.10 -0.04 1.64 2.03 1acbE1 LEU 105 HG -0.45 -0.00 -0.07 -0.04 1.64 1.08 1acbE1 LEU 105 HD13 -0.07 0.02 -0.09 -0.04 0.93 0.74 1acbE1 LEU 105 HD23 0.45 0.01 -0.22 -0.04 0.89 1.10 1acbE1 LEU 106 H 0.36 0.69 0.34 -0.55 8.37 9.21 1acbE1 LEU 106 HA 0.23 0.25 1.29 -0.75 4.35 5.37 1acbE1 LEU 106 HB2 0.14 -0.06 -0.03 -0.04 1.64 1.64 1acbE1 LEU 106 HB3 0.07 0.06 -0.23 -0.04 1.64 1.49 1acbE1 LEU 106 HG 0.08 0.01 -0.27 -0.04 1.64 1.43 1acbE1 LEU 106 HD13 0.15 0.03 -0.57 -0.04 0.93 0.50 1acbE1 LEU 106 HD23 0.09 0.01 -0.29 -0.04 0.89 0.65 1acbE1 LYS 107 H -0.01 0.78 0.34 -0.55 8.42 8.97 1acbE1 LYS 107 HA -0.82 0.28 0.88 -0.75 4.32 3.91 1acbE1 LYS 107 HB2 -0.31 0.00 0.07 -0.04 1.87 1.59 1acbE1 LYS 107 HB3 -0.24 -0.18 0.11 -0.04 1.79 1.44 1acbE1 LYS 107 HG2 -0.80 0.12 0.10 -0.04 1.46 0.83 1acbE1 LYS 107 HG3 -1.76 0.00 0.00 -0.04 1.46 -0.33 1acbE1 LYS 107 HD2 -0.16 -0.11 -0.07 -0.04 1.69 1.31 1acbE1 LYS 107 HD3 -0.24 0.05 -0.06 -0.04 1.68 1.39 1acbE1 LYS 107 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1acbE1 LYS 107 HE3 0.03 -0.07 -0.03 -0.04 2.99 2.87 1acbE1 LEU 108 H -0.32 0.48 0.20 -0.55 8.37 8.18 1acbE1 LEU 108 HA -0.08 0.15 0.78 -0.75 4.35 4.45 1acbE1 LEU 108 HB2 -0.11 -0.04 -0.01 -0.04 1.64 1.44 1acbE1 LEU 108 HB3 -0.05 0.17 -0.03 -0.04 1.64 1.69 1acbE1 LEU 108 HG -0.03 -0.00 -0.29 -0.04 1.64 1.28 1acbE1 LEU 108 HD13 0.04 0.01 -0.21 -0.04 0.93 0.73 1acbE1 LEU 108 HD23 0.01 -0.01 -0.27 -0.04 0.89 0.58 1acbE1 SER 109 H -0.05 0.66 0.07 -0.55 8.46 8.59 1acbE1 SER 109 HA -0.07 0.03 0.28 -0.75 4.49 3.98 1acbE1 SER 109 HB2 -0.04 -0.03 -0.28 -0.04 3.95 3.56 1acbE1 SER 109 HB3 -0.03 0.00 -0.17 -0.04 3.93 3.69 1acbE1 THR 110 H -0.04 0.16 -0.18 -0.55 8.28 7.66 1acbE1 THR 110 HA -0.04 0.20 0.88 -0.75 4.39 4.67 1acbE1 THR 110 HB -0.02 -0.08 0.04 -0.04 4.32 4.23 1acbE1 THR 110 HG23 -0.02 0.04 -0.19 -0.04 1.22 1.02 1acbE1 ALA 111 H -0.05 0.09 0.06 -0.55 8.40 7.96 1acbE1 ALA 111 HA -0.05 0.20 0.41 -0.75 4.34 4.14 1acbE1 ALA 111 HB3 -0.06 -0.01 0.03 -0.04 1.41 1.33 1acbE1 ALA 112 H -0.04 0.60 0.34 -0.55 8.40 8.76 1acbE1 ALA 112 HA 0.05 0.07 0.54 -0.75 4.34 4.25 1acbE1 ALA 112 HB3 0.16 -0.02 0.04 -0.04 1.41 1.55 1acbE1 SER 113 H 0.08 0.16 0.09 -0.55 8.46 8.24 1acbE1 SER 113 HA 0.00 0.13 0.84 -0.75 4.49 4.71 1acbE1 SER 113 HB2 0.06 0.05 -0.01 -0.04 3.95 4.01 1acbE1 SER 113 HB3 0.03 0.01 0.04 -0.04 3.93 3.96 1acbE1 PHE 114 H 0.08 0.11 0.08 -0.55 8.34 8.05 1acbE1 PHE 114 HA 0.05 0.13 0.57 -0.75 4.62 4.61 1acbE1 PHE 114 HB2 0.05 -0.08 0.13 -0.04 3.15 3.21 1acbE1 PHE 114 HB3 0.05 0.11 0.14 -0.04 3.06 3.32 1acbE1 PHE 114 HD2 0.07 0.02 -0.23 -0.04 7.28 7.09 1acbE1 PHE 114 HE2 0.09 0.04 -0.17 -0.04 7.38 7.29 1acbE1 PHE 114 HZ 0.11 0.03 -0.51 -0.04 7.32 6.92 1acbE1 SER 115 H 0.09 0.39 0.36 -0.55 8.46 8.75 1acbE1 SER 115 HA 0.07 0.19 0.69 -0.75 4.49 4.69 1acbE1 SER 115 HB2 0.02 -0.24 0.22 -0.04 3.95 3.92 1acbE1 SER 115 HB3 0.05 0.13 0.06 -0.04 3.93 4.12 1acbE1 GLN 116 H 0.01 0.17 0.16 -0.55 8.47 8.26 1acbE1 GLN 116 HA -0.02 0.10 0.40 -0.75 4.36 4.08 1acbE1 GLN 116 HB2 -0.04 0.02 0.08 -0.04 2.15 2.17 1acbE1 GLN 116 HB3 -0.02 0.01 0.13 -0.04 2.02 2.10 1acbE1 GLN 116 HG2 -0.02 -0.09 0.08 -0.04 2.40 2.33 1acbE1 GLN 116 HG3 -0.05 0.08 -0.29 -0.04 2.39 2.09 1acbE1 GLN 116 HE21 -0.03 0.00 -0.02 -0.04 6.97 6.88 1acbE1 GLN 116 HE22 -0.03 -0.00 -0.03 -0.04 7.69 7.58 1acbE1 THR 117 H -0.02 0.02 -0.21 -0.55 8.28 7.52 1acbE1 THR 117 HA -0.10 0.35 0.99 -0.75 4.39 4.88 1acbE1 THR 117 HB -0.02 -0.00 0.15 -0.04 4.32 4.41 1acbE1 THR 117 HG23 -0.05 -0.01 -0.06 -0.04 1.22 1.06 1acbE1 VAL 118 H -0.04 0.21 -0.22 -0.55 8.24 7.64 1acbE1 VAL 118 HA -0.06 0.35 0.98 -0.75 4.13 4.65 1acbE1 VAL 118 HB 0.11 -0.04 0.16 -0.04 2.12 2.30 1acbE1 VAL 118 HG13 0.17 -0.00 -0.12 -0.04 0.97 0.97 1acbE1 VAL 118 HG23 0.05 -0.03 -0.18 -0.04 0.95 0.76 1acbE1 SER 119 H -0.20 0.60 -0.02 -0.55 8.46 8.29 1acbE1 SER 119 HA -2.02 0.05 0.37 -0.75 4.49 2.14 1acbE1 SER 119 HB2 -0.31 -0.06 0.13 -0.04 3.95 3.67 1acbE1 SER 119 HB3 -0.27 0.24 -0.23 -0.04 3.93 3.63 1acbE1 ALA 120 H -0.30 0.14 0.03 -0.55 8.40 7.73 1acbE1 ALA 120 HA 0.15 0.24 0.78 -0.75 4.34 4.76 1acbE1 ALA 120 HB3 0.26 0.03 -0.21 -0.04 1.41 1.44 1acbE1 VAL 121 H 0.01 0.58 0.30 -0.55 8.24 8.59 1acbE1 VAL 121 HA -0.66 0.03 0.82 -0.75 4.13 3.58 1acbE1 VAL 121 HB -1.65 -0.08 0.06 -0.04 2.12 0.41 1acbE1 VAL 121 HG13 -0.23 0.05 -0.14 -0.04 0.97 0.61 1acbE1 VAL 121 HG23 -0.85 0.04 -0.03 -0.04 0.95 0.07 1acbE1 CYS 122 H -0.25 0.45 0.26 -0.55 8.50 8.41 1acbE1 CYS 122 HA -0.04 0.12 0.67 -0.75 4.58 4.58 1acbE1 CYS 122 HB2 -0.04 0.01 -0.05 -0.04 2.97 2.85 1acbE1 CYS 122 HB3 -0.01 0.04 -0.02 -0.04 2.97 2.93 1acbE1 LEU 123 H -0.02 0.18 0.20 -0.55 8.37 8.18 1acbE1 LEU 123 HA -0.03 0.11 0.79 -0.75 4.35 4.47 1acbE1 LEU 123 HB2 -0.02 -0.02 0.07 -0.04 1.64 1.63 1acbE1 LEU 123 HB3 -0.01 0.05 0.06 -0.04 1.64 1.71 1acbE1 LEU 123 HG -0.03 0.05 0.01 -0.04 1.64 1.62 1acbE1 LEU 123 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.82 1acbE1 LEU 123 HD23 -0.03 -0.01 -0.23 -0.04 0.89 0.58 1acbE1 PRO 124 HA 0.10 0.12 0.44 -0.51 4.44 4.59 1acbE1 PRO 124 HB2 0.13 0.06 -0.17 -0.04 2.28 2.25 1acbE1 PRO 124 HB3 0.32 -0.00 0.01 -0.04 2.02 2.31 1acbE1 PRO 124 HG2 0.07 -0.16 -0.14 -0.04 2.03 1.77 1acbE1 PRO 124 HG3 0.07 0.26 0.09 -0.04 2.03 2.40 1acbE1 PRO 124 HD2 0.02 -0.00 0.17 -0.04 3.68 3.82 1acbE1 PRO 124 HD3 -0.01 0.28 0.30 -0.04 3.65 4.18 1acbE1 SER 125 H 0.04 0.12 0.15 -0.55 8.46 8.23 1acbE1 SER 125 HA 0.01 0.17 0.81 -0.75 4.49 4.73 1acbE1 SER 125 HB2 -0.00 0.12 0.02 -0.04 3.95 4.05 1acbE1 SER 125 HB3 -0.01 -0.00 0.12 -0.04 3.93 4.00 1acbE1 ALA 126 H 0.01 0.18 0.12 -0.55 8.40 8.16 1acbE1 ALA 126 HA 0.03 0.23 0.41 -0.75 4.34 4.26 1acbE1 ALA 126 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 1acbE1 SER 127 H -0.01 -0.02 -0.40 -0.55 8.46 7.49 1acbE1 SER 127 HA -0.01 0.28 0.91 -0.75 4.49 4.93 1acbE1 SER 127 HB2 -0.02 0.02 0.13 -0.04 3.95 4.04 1acbE1 SER 127 HB3 -0.01 -0.06 0.01 -0.04 3.93 3.83 1acbE1 ASP 128 H -0.02 0.68 -0.17 -0.55 8.40 8.33 1acbE1 ASP 128 HA -0.13 0.06 0.56 -0.75 4.63 4.37 1acbE1 ASP 128 HB2 -0.03 0.23 0.17 -0.04 2.71 3.05 1acbE1 ASP 128 HB3 -0.33 -0.00 0.01 -0.04 2.70 2.33 1acbE1 ASP 129 H -0.40 0.20 0.15 -0.55 8.40 7.82 1acbE1 ASP 129 HA -0.12 0.15 0.73 -0.75 4.63 4.64 1acbE1 ASP 129 HB2 -0.10 0.11 -0.20 -0.04 2.71 2.48 1acbE1 ASP 129 HB3 -0.16 -0.03 0.05 -0.04 2.70 2.53 1acbE1 PHE 130 H 0.04 0.27 -0.01 -0.55 8.34 8.09 1acbE1 PHE 130 HA -0.02 0.12 0.75 -0.75 4.62 4.72 1acbE1 PHE 130 HB2 -0.02 -0.01 0.08 -0.04 3.15 3.15 1acbE1 PHE 130 HB3 -0.02 0.05 -0.02 -0.04 3.06 3.03 1acbE1 PHE 130 HD2 -0.02 0.01 -0.09 -0.04 7.28 7.13 1acbE1 PHE 130 HE2 -0.02 0.00 -0.17 -0.04 7.38 7.15 1acbE1 PHE 130 HZ -0.02 0.01 -0.12 -0.04 7.32 7.15 1acbE1 ALA 131 H 0.04 0.16 -0.00 -0.55 8.40 8.06 1acbE1 ALA 131 HA 0.03 0.01 0.43 -0.75 4.34 4.05 1acbE1 ALA 131 HB3 0.01 0.03 0.04 -0.04 1.41 1.46 1acbE1 ALA 132 H 0.03 0.06 0.13 -0.55 8.40 8.07 1acbE1 ALA 132 HA 0.02 0.09 0.15 -0.75 4.34 3.85 1acbE1 ALA 132 HB3 0.02 -0.01 0.00 -0.04 1.41 1.39 1acbE1 GLY 133 H 0.01 0.59 0.20 -0.55 8.43 8.68 1acbE1 GLY 133 HA2 0.01 0.05 0.36 -0.51 4.01 3.93 1acbE1 GLY 133 HA3 0.01 0.12 0.59 -0.51 4.01 4.22 1acbE1 THR 134 H 0.03 0.43 -0.56 -0.55 8.28 7.63 1acbE1 THR 134 HA 0.02 0.02 0.37 -0.75 4.39 4.05 1acbE1 THR 134 HB 0.05 0.01 0.02 -0.04 4.32 4.36 1acbE1 THR 134 HG23 0.06 -0.02 -0.26 -0.04 1.22 0.95 1acbE1 THR 135 H 0.02 0.11 0.21 -0.55 8.28 8.07 1acbE1 THR 135 HA 0.01 0.17 0.74 -0.75 4.39 4.55 1acbE1 THR 135 HB 0.04 -0.05 0.07 -0.04 4.32 4.34 1acbE1 THR 135 HG23 0.04 0.03 -0.20 -0.04 1.22 1.05 1acbE1 CYS 136 H -0.01 0.77 0.44 -0.55 8.50 9.15 1acbE1 CYS 136 HA 0.10 0.12 0.99 -0.75 4.58 5.04 1acbE1 CYS 136 HB2 -0.09 0.00 -0.08 -0.04 2.97 2.76 1acbE1 CYS 136 HB3 -0.06 0.13 -0.04 -0.04 2.97 2.95 1acbE1 VAL 137 H 0.02 0.74 0.41 -0.55 8.24 8.86 1acbE1 VAL 137 HA -0.10 0.25 1.10 -0.75 4.13 4.63 1acbE1 VAL 137 HB -0.28 -0.01 0.05 -0.04 2.12 1.84 1acbE1 VAL 137 HG13 -0.66 -0.01 -0.14 -0.04 0.97 0.12 1acbE1 VAL 137 HG23 0.20 -0.03 -0.26 -0.04 0.95 0.82 1acbE1 THR 138 H -0.22 0.59 0.44 -0.55 8.28 8.54 1acbE1 THR 138 HA -0.23 0.32 1.03 -0.75 4.39 4.76 1acbE1 THR 138 HB -0.11 -0.09 -0.14 -0.04 4.32 3.95 1acbE1 THR 138 HG23 -0.05 -0.01 -0.16 -0.04 1.22 0.96 1acbE1 THR 139 H -0.23 0.39 0.31 -0.55 8.28 8.20 1acbE1 THR 139 HA -0.36 0.25 1.17 -0.75 4.39 4.69 1acbE1 THR 139 HB -0.52 0.05 0.04 -0.04 4.32 3.85 1acbE1 THR 139 HG23 -1.33 -0.04 -0.24 -0.04 1.22 -0.43 1acbE1 GLY 140 H -0.40 0.64 0.37 -0.55 8.43 8.49 1acbE1 GLY 140 HA2 -0.29 0.03 0.43 -0.51 4.01 3.67 1acbE1 GLY 140 HA3 -0.11 0.07 0.57 -0.51 4.01 4.03 1acbE1 TRP 141 H 0.20 0.21 0.04 -0.55 7.97 7.87 1acbE1 TRP 141 HA -0.16 0.22 0.80 -0.75 4.62 4.72 1acbE1 TRP 141 HB2 -0.59 -0.02 0.04 -0.04 3.23 2.62 1acbE1 TRP 141 HB3 -0.37 0.13 0.11 -0.04 3.23 3.05 1acbE1 TRP 141 HD1 -0.23 0.09 -0.51 -0.04 7.22 6.52 1acbE1 TRP 141 HE1 -0.32 0.21 0.09 -0.04 10.20 10.14 1acbE1 TRP 141 HE3 -0.09 0.02 -0.02 -0.04 7.59 7.46 1acbE1 TRP 141 HZ2 -0.11 -0.03 -0.43 -0.04 7.44 6.83 1acbE1 TRP 141 HZ3 -0.01 0.10 -0.35 -0.04 7.13 6.83 1acbE1 TRP 141 HH2 -0.03 0.07 -0.17 -0.04 7.19 7.02 1acbE1 GLY 142 H 0.01 -0.05 -0.51 -0.55 8.43 7.33 1acbE1 GLY 142 HA2 0.08 0.09 0.30 -0.51 4.01 3.97 1acbE1 GLY 142 HA3 0.05 -0.13 -0.11 -0.51 4.01 3.31 1acbE1 LEU 143 H 0.07 0.35 0.04 -0.55 8.37 8.27 1acbE1 LEU 143 HA 0.03 0.28 0.57 -0.75 4.35 4.48 1acbE1 LEU 143 HB2 0.08 -0.22 -0.10 -0.04 1.64 1.36 1acbE1 LEU 143 HB3 0.06 -0.04 -0.04 -0.04 1.64 1.58 1acbE1 LEU 143 HG 0.09 0.17 0.12 -0.04 1.64 1.98 1acbE1 LEU 143 HD13 0.10 -0.02 -0.01 -0.04 0.93 0.95 1acbE1 LEU 143 HD23 0.05 -0.04 -0.13 -0.04 0.89 0.72 1acbE1 THR 144 H 0.02 0.27 0.22 -0.55 8.28 8.25 1acbE1 THR 144 HA 0.02 0.46 0.54 -0.75 4.39 4.65 1acbE1 THR 144 HB 0.01 -0.09 0.10 -0.04 4.32 4.29 1acbE1 THR 144 HG23 -0.00 0.06 0.03 -0.04 1.22 1.26 1acbE1 ARG 145 H 0.04 0.21 0.02 -0.55 8.46 8.17 1acbE1 ARG 145 HA 0.07 0.11 0.64 -0.75 4.34 4.40 1acbE1 ARG 145 HB2 0.02 0.11 -0.25 -0.04 1.90 1.74 1acbE1 ARG 145 HB3 0.01 -0.02 -0.04 -0.04 1.80 1.71 1acbE1 ARG 145 HG2 0.00 -0.02 -0.15 -0.04 1.67 1.47 1acbE1 ARG 145 HG3 0.06 -0.06 0.08 -0.04 1.67 1.71 1acbE1 ARG 145 HD2 0.03 0.02 -0.00 -0.04 3.22 3.23 1acbE1 ARG 145 HD3 0.01 0.01 -0.04 -0.04 3.22 3.15 1acbE1 TYR 146 H 0.20 0.22 0.01 -0.55 8.29 8.16 1acbE1 TYR 146 HA 0.03 0.16 0.48 -0.75 4.56 4.49 1acbE1 TYR 146 HB2 0.04 -0.04 -0.10 -0.04 3.06 2.91 1acbE1 TYR 146 HB3 0.03 0.17 0.04 -0.04 2.98 3.18 1acbE1 TYR 146 HD2 0.04 -0.02 0.08 -0.04 7.15 7.21 1acbE1 TYR 146 HE2 0.03 -0.03 0.05 -0.04 6.85 6.86 1acbE1 ALA 149 HA -0.06 0.12 -0.52 -0.75 4.34 3.14 1acbE1 ALA 149 HB3 -0.04 -0.01 -0.07 -0.04 1.41 1.25 1acbE1 ASN 150 H 0.01 0.30 0.17 -0.55 8.53 8.45 1acbE1 ASN 150 HA 0.00 0.15 0.82 -0.75 4.76 4.98 1acbE1 ASN 150 HB2 0.00 0.04 -0.10 -0.04 2.88 2.78 1acbE1 ASN 150 HB3 0.01 -0.17 0.08 -0.04 2.79 2.66 1acbE1 ASN 150 HD21 0.00 -0.03 -0.01 -0.04 7.03 6.95 1acbE1 ASN 150 HD22 -0.00 0.06 -0.05 -0.04 7.74 7.72 1acbE1 THR 151 H 0.01 0.16 0.04 -0.55 8.28 7.93 1acbE1 THR 151 HA 0.01 0.26 0.84 -0.75 4.39 4.75 1acbE1 THR 151 HB -0.04 0.14 0.00 -0.04 4.32 4.39 1acbE1 THR 151 HG23 0.03 -0.01 -0.16 -0.04 1.22 1.04 1acbE1 PRO 152 HA 0.00 -0.11 0.30 -0.51 4.44 4.12 1acbE1 PRO 152 HB2 0.03 0.08 -0.19 -0.04 2.28 2.16 1acbE1 PRO 152 HB3 -0.00 -0.01 0.04 -0.04 2.02 2.00 1acbE1 PRO 152 HG2 0.08 -0.09 -0.18 -0.04 2.03 1.80 1acbE1 PRO 152 HG3 0.00 0.26 -0.13 -0.04 2.03 2.12 1acbE1 PRO 152 HD2 0.01 0.23 -0.25 -0.04 3.68 3.64 1acbE1 PRO 152 HD3 0.02 0.13 -0.02 -0.04 3.65 3.73 1acbE1 ASP 153 H -0.00 0.03 0.20 -0.55 8.40 8.08 1acbE1 ASP 153 HA -0.06 0.19 0.61 -0.75 4.63 4.60 1acbE1 ASP 153 HB2 -0.02 -0.02 0.16 -0.04 2.71 2.79 1acbE1 ASP 153 HB3 -0.05 -0.18 -0.05 -0.04 2.70 2.37 1acbE1 ARG 154 H -0.04 0.00 0.08 -0.55 8.46 7.95 1acbE1 ARG 154 HA -0.37 0.28 0.94 -0.75 4.34 4.43 1acbE1 ARG 154 HB2 -0.08 -0.01 0.10 -0.04 1.90 1.87 1acbE1 ARG 154 HB3 -0.47 0.10 -0.00 -0.04 1.80 1.39 1acbE1 ARG 154 HG2 -0.29 -0.03 -0.13 -0.04 1.67 1.18 1acbE1 ARG 154 HG3 -0.06 -0.12 -0.07 -0.04 1.67 1.38 1acbE1 ARG 154 HD2 0.35 0.08 -0.02 -0.04 3.22 3.58 1acbE1 ARG 154 HD3 0.24 -0.03 -0.04 -0.04 3.22 3.35 1acbE1 LEU 155 H -0.52 0.45 0.24 -0.55 8.37 7.99 1acbE1 LEU 155 HA -1.20 0.08 0.23 -0.75 4.35 2.70 1acbE1 LEU 155 HB2 -0.95 0.08 0.12 -0.04 1.64 0.85 1acbE1 LEU 155 HB3 -0.22 -0.12 0.09 -0.04 1.64 1.34 1acbE1 LEU 155 HG -0.49 0.17 -0.17 -0.04 1.64 1.11 1acbE1 LEU 155 HD13 -1.55 0.00 -0.11 -0.04 0.93 -0.76 1acbE1 LEU 155 HD23 -0.17 -0.01 -0.05 -0.04 0.89 0.62 1acbE1 GLN 156 H -0.44 0.52 0.36 -0.55 8.47 8.37 1acbE1 GLN 156 HA -0.09 0.16 1.07 -0.75 4.36 4.74 1acbE1 GLN 156 HB2 -0.14 -0.01 -0.08 -0.04 2.15 1.87 1acbE1 GLN 156 HB3 -0.08 -0.05 -0.02 -0.04 2.02 1.83 1acbE1 GLN 156 HG2 -0.14 0.06 0.03 -0.04 2.40 2.31 1acbE1 GLN 156 HG3 -0.07 0.13 -0.04 -0.04 2.39 2.37 1acbE1 GLN 156 HE21 -0.02 -0.18 -0.12 -0.04 6.97 6.61 1acbE1 GLN 156 HE22 -0.08 0.75 -0.08 -0.04 7.69 8.24 1acbE1 GLN 157 H -0.07 0.69 0.35 -0.55 8.47 8.89 1acbE1 GLN 157 HA -0.28 0.27 0.95 -0.75 4.36 4.55 1acbE1 GLN 157 HB2 -0.23 -0.05 -0.30 -0.04 2.15 1.53 1acbE1 GLN 157 HB3 -0.19 -0.02 -0.25 -0.04 2.02 1.51 1acbE1 GLN 157 HG2 0.04 0.26 -0.17 -0.04 2.40 2.48 1acbE1 GLN 157 HG3 0.03 -0.12 -0.45 -0.04 2.39 1.81 1acbE1 GLN 157 HE21 0.15 0.34 -0.06 -0.04 6.97 7.36 1acbE1 GLN 157 HE22 0.10 -0.15 -0.03 -0.04 7.69 7.57 1acbE1 ALA 158 H -0.19 0.51 0.81 -0.55 8.40 8.99 1acbE1 ALA 158 HA -0.03 0.03 -1.46 -0.75 4.34 2.13 1acbE1 ALA 158 HB3 -0.05 0.05 -0.23 -0.04 1.41 1.14 1acbE1 SER 159 H -0.00 0.16 0.09 -0.55 8.46 8.16 1acbE1 SER 159 HA -0.00 0.21 0.87 -0.75 4.49 4.82 1acbE1 SER 159 HB2 0.02 0.03 0.00 -0.04 3.95 3.96 1acbE1 SER 159 HB3 0.04 0.10 -0.03 -0.04 3.93 4.00 1acbE1 LEU 160 H -0.02 0.72 0.32 -0.55 8.37 8.84 1acbE1 LEU 160 HA -0.01 0.21 0.80 -0.75 4.35 4.59 1acbE1 LEU 160 HB2 -0.05 -0.03 -0.17 -0.04 1.64 1.36 1acbE1 LEU 160 HB3 -0.02 0.02 -0.12 -0.04 1.64 1.48 1acbE1 LEU 160 HG -0.05 0.04 -0.62 -0.04 1.64 0.97 1acbE1 LEU 160 HD13 -0.10 -0.01 -0.19 -0.04 0.93 0.59 1acbE1 LEU 160 HD23 -0.04 -0.02 -0.29 -0.04 0.89 0.50 1acbE1 PRO 161 HA -0.01 0.31 0.86 -0.51 4.44 5.09 1acbE1 PRO 161 HB2 -0.00 0.05 -0.09 -0.04 2.28 2.20 1acbE1 PRO 161 HB3 0.00 0.09 0.02 -0.04 2.02 2.10 1acbE1 PRO 161 HG2 -0.01 0.10 0.09 -0.04 2.03 2.17 1acbE1 PRO 161 HG3 -0.00 0.08 0.04 -0.04 2.03 2.11 1acbE1 PRO 161 HD2 -0.02 -0.01 0.24 -0.04 3.68 3.86 1acbE1 PRO 161 HD3 -0.01 0.20 0.11 -0.04 3.65 3.92 1acbE1 LEU 162 H -0.02 0.52 0.14 -0.55 8.37 8.46 1acbE1 LEU 162 HA -0.07 0.11 0.52 -0.75 4.35 4.15 1acbE1 LEU 162 HB2 0.01 -0.05 0.08 -0.04 1.64 1.63 1acbE1 LEU 162 HB3 -0.00 0.05 -0.04 -0.04 1.64 1.60 1acbE1 LEU 162 HG -0.04 0.09 -0.06 -0.04 1.64 1.59 1acbE1 LEU 162 HD13 0.02 0.00 -0.16 -0.04 0.93 0.75 1acbE1 LEU 162 HD23 -0.15 -0.02 -0.18 -0.04 0.89 0.50 1acbE1 LEU 163 H -0.01 0.71 0.30 -0.55 8.37 8.83 1acbE1 LEU 163 HA 0.02 0.23 1.21 -0.75 4.35 5.06 1acbE1 LEU 163 HB2 0.03 -0.06 -0.12 -0.04 1.64 1.45 1acbE1 LEU 163 HB3 0.05 -0.09 0.06 -0.04 1.64 1.61 1acbE1 LEU 163 HG 0.00 0.12 -0.33 -0.04 1.64 1.39 1acbE1 LEU 163 HD13 -0.02 0.02 -0.54 -0.04 0.93 0.35 1acbE1 LEU 163 HD23 0.02 -0.01 -0.20 -0.04 0.89 0.66 1acbE1 SER 164 H 0.04 0.13 0.17 -0.55 8.46 8.26 1acbE1 SER 164 HA 0.04 0.28 0.96 -0.75 4.49 5.02 1acbE1 SER 164 HB2 0.03 -0.02 0.16 -0.04 3.95 4.08 1acbE1 SER 164 HB3 0.03 0.09 0.14 -0.04 3.93 4.15 1acbE1 ASN 165 H 0.05 0.24 0.20 -0.55 8.53 8.47 1acbE1 ASN 165 HA 0.07 0.08 0.37 -0.75 4.76 4.54 1acbE1 ASN 165 HB2 0.05 -0.02 0.15 -0.04 2.88 3.02 1acbE1 ASN 165 HB3 0.07 0.07 -0.02 -0.04 2.79 2.87 1acbE1 ASN 165 HD21 0.06 0.33 0.11 -0.04 7.03 7.49 1acbE1 ASN 165 HD22 0.06 -0.06 -0.13 -0.04 7.74 7.57 1acbE1 THR 166 H 0.05 0.07 -0.17 -0.55 8.28 7.67 1acbE1 THR 166 HA 0.05 0.15 0.37 -0.75 4.39 4.21 1acbE1 THR 166 HB 0.03 0.01 0.08 -0.04 4.32 4.40 1acbE1 THR 166 HG23 0.03 0.00 -0.07 -0.04 1.22 1.13 1acbE1 ASN 167 H 0.06 0.07 -0.23 -0.55 8.53 7.87 1acbE1 ASN 167 HA 0.04 0.14 0.62 -0.75 4.76 4.81 1acbE1 ASN 167 HB2 0.07 -0.04 0.10 -0.04 2.88 2.97 1acbE1 ASN 167 HB3 0.11 0.07 -0.02 -0.04 2.79 2.90 1acbE1 ASN 167 HD21 0.03 0.03 0.02 -0.04 7.03 7.07 1acbE1 ASN 167 HD22 0.04 0.00 0.05 -0.04 7.74 7.79 1acbE1 CYS 168 H 0.10 0.48 -0.16 -0.55 8.50 8.37 1acbE1 CYS 168 HA 0.24 0.07 0.28 -0.75 4.58 4.41 1acbE1 CYS 168 HB2 0.10 -0.01 -0.03 -0.04 2.97 2.99 1acbE1 CYS 168 HB3 0.14 0.09 0.03 -0.04 2.97 3.19 1acbE1 LYS 169 H 0.12 0.56 -0.24 -0.55 8.42 8.30 1acbE1 LYS 169 HA 0.18 -0.04 0.41 -0.75 4.32 4.12 1acbE1 LYS 169 HB2 0.10 0.06 0.10 -0.04 1.87 2.10 1acbE1 LYS 169 HB3 0.06 0.15 0.08 -0.04 1.79 2.04 1acbE1 LYS 169 HG2 0.05 -0.00 -0.11 -0.04 1.46 1.36 1acbE1 LYS 169 HG3 0.11 -0.15 0.16 -0.04 1.46 1.54 1acbE1 LYS 169 HD2 0.07 -0.08 -0.26 -0.04 1.69 1.37 1acbE1 LYS 169 HD3 0.07 0.03 -0.07 -0.04 1.68 1.68 1acbE1 LYS 169 HE2 0.04 0.05 -0.04 -0.04 2.99 3.00 1acbE1 LYS 169 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.89 1acbE1 LYS 170 H 0.04 0.38 -0.58 -0.55 8.42 7.71 1acbE1 LYS 170 HA -0.09 0.01 0.39 -0.75 4.32 3.87 1acbE1 LYS 170 HB2 -0.43 0.04 -0.01 -0.04 1.87 1.43 1acbE1 LYS 170 HB3 -0.22 -0.06 0.15 -0.04 1.79 1.62 1acbE1 LYS 170 HG2 -0.04 -0.05 0.08 -0.04 1.46 1.40 1acbE1 LYS 170 HG3 -0.01 0.37 0.20 -0.04 1.46 1.97 1acbE1 LYS 170 HD2 -0.10 0.01 0.06 -0.04 1.69 1.63 1acbE1 LYS 170 HD3 -0.07 -0.04 0.05 -0.04 1.68 1.57 1acbE1 LYS 170 HE2 -0.00 0.03 0.03 -0.04 2.99 3.01 1acbE1 LYS 170 HE3 0.02 -0.09 0.12 -0.04 2.99 2.99 1acbE1 TYR 171 H 0.11 0.63 -0.40 -0.55 8.29 8.08 1acbE1 TYR 171 HA -0.31 0.20 1.01 -0.75 4.56 4.71 1acbE1 TYR 171 HB2 -0.46 0.04 0.12 -0.04 3.06 2.72 1acbE1 TYR 171 HB3 -1.24 -0.06 -0.05 -0.04 2.98 1.58 1acbE1 TYR 171 HD2 -0.25 0.02 0.07 -0.04 7.15 6.95 1acbE1 TYR 171 HE2 -0.09 0.04 0.02 -0.04 6.85 6.77 1acbE1 TRP 172 H 0.27 0.25 0.12 -0.55 7.97 8.06 1acbE1 TRP 172 HA 0.18 0.20 0.81 -0.75 4.62 5.05 1acbE1 TRP 172 HB2 0.21 0.01 -0.08 -0.04 3.23 3.33 1acbE1 TRP 172 HB3 0.47 -0.04 0.02 -0.04 3.23 3.64 1acbE1 TRP 172 HD1 -0.08 -0.03 -0.13 -0.04 7.22 6.94 1acbE1 TRP 172 HE1 -0.22 0.56 -0.01 -0.04 10.20 10.49 1acbE1 TRP 172 HE3 0.25 0.01 0.00 -0.04 7.59 7.81 1acbE1 TRP 172 HZ2 -0.01 -0.04 -0.09 -0.04 7.44 7.26 1acbE1 TRP 172 HZ3 0.15 -0.02 -0.03 -0.04 7.13 7.18 1acbE1 TRP 172 HH2 0.10 -0.19 -0.08 -0.04 7.19 6.98 1acbE1 GLY 173 H 0.17 0.44 0.04 -0.55 8.43 8.53 1acbE1 GLY 173 HA2 0.10 0.16 0.38 -0.51 4.01 4.14 1acbE1 GLY 173 HA3 0.13 -0.03 0.35 -0.51 4.01 3.94 1acbE1 THR 174 H 0.10 0.15 0.19 -0.55 8.28 8.17 1acbE1 THR 174 HA 0.09 0.15 0.57 -0.75 4.39 4.44 1acbE1 THR 174 HB 0.05 0.02 0.17 -0.04 4.32 4.52 1acbE1 THR 174 HG23 0.04 -0.00 0.04 -0.04 1.22 1.26 1acbE1 LYS 175 H 0.21 0.50 -0.34 -0.55 8.42 8.24 1acbE1 LYS 175 HA 0.05 0.04 0.45 -0.75 4.32 4.10 1acbE1 LYS 175 HB2 0.43 0.12 0.04 -0.04 1.87 2.42 1acbE1 LYS 175 HB3 0.03 -0.04 0.00 -0.04 1.79 1.75 1acbE1 LYS 175 HG2 0.01 -0.05 -0.00 -0.04 1.46 1.37 1acbE1 LYS 175 HG3 0.16 0.10 0.07 -0.04 1.46 1.75 1acbE1 LYS 175 HD2 0.12 -0.01 0.02 -0.04 1.69 1.78 1acbE1 LYS 175 HD3 -0.27 0.00 0.01 -0.04 1.68 1.38 1acbE1 LYS 175 HE2 -0.05 -0.01 -0.00 -0.04 2.99 2.89 1acbE1 LYS 175 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1acbE1 ILE 176 H 0.24 0.23 -0.43 -0.55 8.25 7.74 1acbE1 ILE 176 HA 0.28 0.03 0.51 -0.75 4.18 4.25 1acbE1 ILE 176 HB 0.18 0.14 0.05 -0.04 1.89 2.22 1acbE1 ILE 176 HG12 0.39 -0.01 -0.25 -0.04 1.49 1.58 1acbE1 ILE 176 HG13 0.27 -0.06 -0.23 -0.04 1.21 1.15 1acbE1 ILE 176 HG23 0.12 -0.02 -0.17 -0.04 0.93 0.81 1acbE1 ILE 176 HD13 0.16 0.01 -0.25 -0.04 0.88 0.76 1acbE1 LYS 177 H 0.16 0.09 0.12 -0.55 8.42 8.23 1acbE1 LYS 177 HA 0.08 0.29 0.96 -0.75 4.32 4.89 1acbE1 LYS 177 HB2 0.08 -0.13 0.02 -0.04 1.87 1.80 1acbE1 LYS 177 HB3 0.05 -0.09 0.15 -0.04 1.79 1.86 1acbE1 LYS 177 HG2 0.10 0.18 -0.28 -0.04 1.46 1.42 1acbE1 LYS 177 HG3 0.04 -0.05 -0.08 -0.04 1.46 1.33 1acbE1 LYS 177 HD2 0.04 -0.10 -0.06 -0.04 1.69 1.53 1acbE1 LYS 177 HD3 0.07 0.23 -0.52 -0.04 1.68 1.42 1acbE1 LYS 177 HE2 0.03 0.07 -0.09 -0.04 2.99 2.96 1acbE1 LYS 177 HE3 0.00 -0.12 -0.05 -0.04 2.99 2.78 1acbE1 ASP 178 H 0.05 0.17 0.17 -0.55 8.40 8.24 1acbE1 ASP 178 HA 0.05 0.14 0.49 -0.75 4.63 4.56 1acbE1 ASP 178 HB2 0.04 -0.03 0.10 -0.04 2.71 2.77 1acbE1 ASP 178 HB3 0.04 0.04 0.02 -0.04 2.70 2.76 1acbE1 ALA 179 H 0.06 0.05 -0.16 -0.55 8.40 7.81 1acbE1 ALA 179 HA 0.05 0.18 0.65 -0.75 4.34 4.46 1acbE1 ALA 179 HB3 0.04 -0.01 0.14 -0.04 1.41 1.54 1acbE1 MET 180 H 0.07 0.40 -0.76 -0.55 8.47 7.63 1acbE1 MET 180 HA 0.08 0.21 1.09 -0.75 4.52 5.14 1acbE1 MET 180 HB2 0.10 0.14 0.06 -0.04 2.15 2.41 1acbE1 MET 180 HB3 0.04 0.00 -0.03 -0.04 2.03 2.00 1acbE1 MET 180 HG2 0.20 0.08 -0.05 -0.04 2.63 2.81 1acbE1 MET 180 HG3 0.14 -0.22 -0.25 -0.04 2.56 2.20 1acbE1 MET 180 HE3 0.20 0.08 -0.06 -0.04 2.10 2.28 1acbE1 ILE 181 H 0.05 0.70 0.35 -0.55 8.25 8.79 1acbE1 ILE 181 HA 0.04 0.14 0.89 -0.75 4.18 4.49 1acbE1 ILE 181 HB 0.04 0.04 -0.19 -0.04 1.89 1.74 1acbE1 ILE 181 HG12 -0.03 0.09 -0.11 -0.04 1.49 1.40 1acbE1 ILE 181 HG13 0.02 0.00 0.16 -0.04 1.21 1.35 1acbE1 ILE 181 HG23 -0.01 -0.00 -0.25 -0.04 0.93 0.64 1acbE1 ILE 181 HD13 -0.00 -0.01 -0.04 -0.04 0.88 0.79 1acbE1 CYS 182 H 0.02 0.16 0.11 -0.55 8.50 8.24 1acbE1 CYS 182 HA 0.07 0.32 1.16 -0.75 4.58 5.37 1acbE1 CYS 182 HB2 0.04 -0.10 -0.06 -0.04 2.97 2.81 1acbE1 CYS 182 HB3 0.03 0.10 -0.01 -0.04 2.97 3.05 1acbE1 ALA 183 H 0.10 0.52 0.22 -0.55 8.40 8.70 1acbE1 ALA 183 HA -0.05 0.22 0.79 -0.75 4.34 4.55 1acbE1 ALA 183 HB3 -0.24 -0.01 -0.30 -0.04 1.41 0.83 1acbE1 GLY 184 H -0.03 0.71 0.21 -0.55 8.43 8.77 1acbE1 GLY 184 HA2 -0.02 0.00 0.29 -0.51 4.01 3.78 1acbE1 GLY 184 HA3 0.00 0.30 1.30 -0.51 4.01 5.10 1acbE1 ALA 185 H -0.04 0.31 0.11 -0.55 8.40 8.23 1acbE1 ALA 185 HA -0.08 0.01 -0.21 -0.75 4.34 3.30 1acbE1 ALA 185 HB3 -0.20 0.05 -0.26 -0.04 1.41 0.96 1acbE1 SER 186 H -0.02 -0.03 -0.30 -0.55 8.46 7.57 1acbE1 SER 186 HA -0.00 0.22 0.90 -0.75 4.49 4.86 1acbE1 SER 186 HB2 0.00 0.00 0.22 -0.04 3.95 4.13 1acbE1 SER 186 HB3 -0.00 0.06 -0.03 -0.04 3.93 3.91 1acbE1 GLY 187 H -0.00 0.58 0.03 -0.55 8.43 8.49 1acbE1 GLY 187 HA2 0.01 -0.07 0.30 -0.51 4.01 3.74 1acbE1 GLY 187 HA3 0.01 0.21 0.84 -0.51 4.01 4.55 1acbE1 VAL 188 H 0.00 0.09 -0.02 -0.55 8.24 7.77 1acbE1 VAL 188 HA 0.01 0.38 0.88 -0.75 4.13 4.63 1acbE1 VAL 188 HB -0.01 0.03 -0.15 -0.04 2.12 1.94 1acbE1 VAL 188 HG13 -0.00 0.05 -0.21 -0.04 0.97 0.77 1acbE1 VAL 188 HG23 -0.01 -0.04 -0.30 -0.04 0.95 0.56 1acbE1 SER 189 H 0.01 0.46 0.20 -0.55 8.46 8.58 1acbE1 SER 189 HA 0.02 0.05 0.77 -0.75 4.49 4.57 1acbE1 SER 189 HB2 0.02 0.01 -0.56 -0.04 3.95 3.37 1acbE1 SER 189 HB3 0.02 -0.00 -0.12 -0.04 3.93 3.79 1acbE1 SER 190 H 0.01 0.07 0.09 -0.55 8.46 8.08 1acbE1 SER 190 HA -0.00 0.16 0.54 -0.75 4.49 4.44 1acbE1 SER 190 HB2 -0.06 -0.02 -0.09 -0.04 3.95 3.73 1acbE1 SER 190 HB3 -0.00 0.07 -0.00 -0.04 3.93 3.95 1acbE1 CYS 191 H 0.02 0.23 0.06 -0.55 8.50 8.26 1acbE1 CYS 191 HA 0.04 0.07 0.42 -0.75 4.58 4.35 1acbE1 CYS 191 HB2 0.04 0.03 -0.56 -0.04 2.97 2.44 1acbE1 CYS 191 HB3 0.05 0.45 -0.21 -0.04 2.97 3.21 1acbE1 MET 192 H 0.09 0.18 0.04 -0.55 8.47 8.24 1acbE1 MET 192 HA 0.10 -0.07 0.50 -0.75 4.52 4.29 1acbE1 MET 192 HB2 0.12 0.03 0.15 -0.04 2.15 2.41 1acbE1 MET 192 HB3 0.13 0.09 0.00 -0.04 2.03 2.20 1acbE1 MET 192 HG2 0.12 0.05 0.04 -0.04 2.63 2.80 1acbE1 MET 192 HG3 0.09 -0.03 0.04 -0.04 2.56 2.62 1acbE1 MET 192 HE3 0.04 0.00 -0.07 -0.04 2.10 2.03 1acbE1 GLY 193 H 0.12 0.03 0.28 -0.55 8.43 8.31 1acbE1 GLY 193 HA2 0.17 0.17 0.26 -0.51 4.01 4.10 1acbE1 GLY 193 HA3 0.18 0.27 0.71 -0.51 4.01 4.66 1acbE1 ASP 194 H 0.09 0.48 0.10 -0.55 8.40 8.53 1acbE1 ASP 194 HA 0.09 0.10 0.71 -0.75 4.63 4.77 1acbE1 ASP 194 HB2 0.03 0.10 0.10 -0.04 2.71 2.89 1acbE1 ASP 194 HB3 0.01 -0.03 0.03 -0.04 2.70 2.67 1acbE1 SER 195 H 0.09 -0.02 -0.04 -0.55 8.46 7.94 1acbE1 SER 195 HA 0.05 0.04 0.27 -0.75 4.49 4.10 1acbE1 SER 195 HB2 0.14 0.02 0.10 -0.04 3.95 4.18 1acbE1 SER 195 HB3 -0.01 -0.01 -0.03 -0.04 3.93 3.84 1acbE1 GLY 196 H -0.00 0.67 0.29 -0.55 8.43 8.84 1acbE1 GLY 196 HA2 -0.03 -0.15 0.45 -0.51 4.01 3.76 1acbE1 GLY 196 HA3 -0.05 0.24 0.66 -0.51 4.01 4.34 1acbE1 GLY 197 H 0.03 0.42 -0.51 -0.55 8.43 7.83 1acbE1 GLY 197 HA2 0.06 0.09 0.48 -0.51 4.01 4.12 1acbE1 GLY 197 HA3 0.03 0.16 0.39 -0.51 4.01 4.08 1acbE1 PRO 198 HA 0.02 0.15 0.41 -0.51 4.44 4.52 1acbE1 PRO 198 HB2 0.05 -0.01 -0.18 -0.04 2.28 2.10 1acbE1 PRO 198 HB3 0.10 0.03 -0.01 -0.04 2.02 2.10 1acbE1 PRO 198 HG2 -0.05 -0.04 0.08 -0.04 2.03 1.98 1acbE1 PRO 198 HG3 0.24 0.05 0.04 -0.04 2.03 2.31 1acbE1 PRO 198 HD2 -0.04 0.23 0.28 -0.04 3.68 4.11 1acbE1 PRO 198 HD3 0.06 0.17 0.27 -0.04 3.65 4.11 1acbE1 LEU 199 H -0.05 0.44 0.22 -0.55 8.37 8.44 1acbE1 LEU 199 HA -0.15 0.34 1.03 -0.75 4.35 4.81 1acbE1 LEU 199 HB2 -0.35 0.01 -0.12 -0.04 1.64 1.14 1acbE1 LEU 199 HB3 -0.22 -0.13 0.00 -0.04 1.64 1.25 1acbE1 LEU 199 HG -0.23 0.13 -0.33 -0.04 1.64 1.17 1acbE1 LEU 199 HD13 -0.45 0.01 -0.27 -0.04 0.93 0.18 1acbE1 LEU 199 HD23 -0.39 -0.05 -0.22 -0.04 0.89 0.19 1acbE1 VAL 200 H -0.12 0.64 0.29 -0.55 8.24 8.50 1acbE1 VAL 200 HA -0.11 0.18 1.41 -0.75 4.13 4.86 1acbE1 VAL 200 HB 0.22 0.04 -0.10 -0.04 2.12 2.24 1acbE1 VAL 200 HG13 -0.12 -0.03 -0.28 -0.04 0.97 0.50 1acbE1 VAL 200 HG23 0.01 0.01 -0.11 -0.04 0.95 0.82 1acbE1 CYS 201 H -0.07 0.60 0.39 -0.55 8.50 8.88 1acbE1 CYS 201 HA 0.17 0.13 0.85 -0.75 4.58 4.97 1acbE1 CYS 201 HB2 -0.39 -0.01 -0.05 -0.04 2.97 2.48 1acbE1 CYS 201 HB3 -0.04 0.06 -0.01 -0.04 2.97 2.94 1acbE1 LYS 202 H -0.15 0.19 0.12 -0.55 8.42 8.04 1acbE1 LYS 202 HA -0.34 0.30 0.64 -0.75 4.32 4.16 1acbE1 LYS 202 HB2 -0.46 -0.00 0.14 -0.04 1.87 1.51 1acbE1 LYS 202 HB3 -0.35 -0.08 -0.07 -0.04 1.79 1.26 1acbE1 LYS 202 HG2 -1.16 0.08 -0.40 -0.04 1.46 -0.07 1acbE1 LYS 202 HG3 -2.53 -0.03 -0.15 -0.04 1.46 -1.29 1acbE1 LYS 202 HD2 -0.57 -0.02 -0.05 -0.04 1.69 1.00 1acbE1 LYS 202 HD3 -0.42 -0.08 -0.12 -0.04 1.68 1.02 1acbE1 LYS 202 HE2 -0.85 0.10 -0.16 -0.04 2.99 2.04 1acbE1 LYS 202 HE3 -0.35 -0.02 -0.06 -0.04 2.99 2.52 1acbE1 LYS 203 H -0.03 0.79 0.27 -0.55 8.42 8.89 1acbE1 LYS 203 HA 0.04 0.06 0.78 -0.75 4.32 4.45 1acbE1 LYS 203 HB2 0.37 -0.03 -0.03 -0.04 1.87 2.14 1acbE1 LYS 203 HB3 0.11 0.08 0.13 -0.04 1.79 2.07 1acbE1 LYS 203 HG2 0.01 0.02 -0.08 -0.04 1.46 1.37 1acbE1 LYS 203 HG3 -0.02 -0.02 0.01 -0.04 1.46 1.40 1acbE1 LYS 203 HD2 -0.18 0.01 -0.03 -0.04 1.69 1.44 1acbE1 LYS 203 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.58 1acbE1 LYS 203 HE2 -0.27 -0.10 0.05 -0.04 2.99 2.63 1acbE1 LYS 203 HE3 -0.12 0.02 0.01 -0.04 2.99 2.86 1acbE1 ASN 204 H -0.04 0.16 0.11 -0.55 8.53 8.22 1acbE1 ASN 204 HA -0.04 0.01 0.37 -0.75 4.76 4.34 1acbE1 ASN 204 HB2 -0.02 0.29 -0.20 -0.04 2.88 2.91 1acbE1 ASN 204 HB3 -0.02 0.02 0.23 -0.04 2.79 2.98 1acbE1 ASN 204 HD21 -0.03 -0.02 -0.03 -0.04 7.03 6.90 1acbE1 ASN 204 HD22 -0.02 0.06 -0.10 -0.04 7.74 7.64 1acbE1 GLY 205 H -0.10 0.05 -0.17 -0.55 8.43 7.67 1acbE1 GLY 205 HA2 -0.13 -0.02 0.22 -0.51 4.01 3.56 1acbE1 GLY 205 HA3 -0.07 0.08 0.29 -0.51 4.01 3.80 1acbE1 ALA 206 H -0.11 0.21 -0.75 -0.55 8.40 7.21 1acbE1 ALA 206 HA -0.04 0.31 0.91 -0.75 4.34 4.77 1acbE1 ALA 206 HB3 -0.00 0.05 -0.04 -0.04 1.41 1.38 1acbE1 TRP 207 H 0.27 0.79 0.37 -0.55 7.97 8.85 1acbE1 TRP 207 HA 0.01 0.10 0.61 -0.75 4.62 4.59 1acbE1 TRP 207 HB2 -0.14 -0.05 0.16 -0.04 3.23 3.15 1acbE1 TRP 207 HB3 0.04 -0.06 -0.07 -0.04 3.23 3.10 1acbE1 TRP 207 HD1 0.35 0.26 0.07 -0.04 7.22 7.85 1acbE1 TRP 207 HE1 0.11 0.06 0.02 -0.04 10.20 10.35 1acbE1 TRP 207 HE3 0.14 -0.03 -0.40 -0.04 7.59 7.26 1acbE1 TRP 207 HZ2 0.18 0.03 -0.05 -0.04 7.44 7.56 1acbE1 TRP 207 HZ3 0.12 -0.00 -0.09 -0.04 7.13 7.12 1acbE1 TRP 207 HH2 0.26 -0.06 -0.10 -0.04 7.19 7.25 1acbE1 THR 208 H 0.07 0.67 0.46 -0.55 8.28 8.93 1acbE1 THR 208 HA -0.08 0.26 0.80 -0.75 4.39 4.61 1acbE1 THR 208 HB -0.01 -0.08 0.02 -0.04 4.32 4.21 1acbE1 THR 208 HG23 0.10 0.01 -0.36 -0.04 1.22 0.93 1acbE1 LEU 209 H -0.13 0.75 0.28 -0.55 8.37 8.73 1acbE1 LEU 209 HA -0.15 0.04 0.60 -0.75 4.35 4.09 1acbE1 LEU 209 HB2 -0.17 0.05 0.05 -0.04 1.64 1.52 1acbE1 LEU 209 HB3 -0.08 -0.03 0.17 -0.04 1.64 1.66 1acbE1 LEU 209 HG -0.04 -0.03 -0.25 -0.04 1.64 1.27 1acbE1 LEU 209 HD13 -0.08 0.02 -0.02 -0.04 0.93 0.81 1acbE1 LEU 209 HD23 -0.01 -0.00 -0.11 -0.04 0.89 0.72 1acbE1 VAL 210 H -0.19 0.59 0.53 -0.55 8.24 8.62 1acbE1 VAL 210 HA -0.17 0.00 0.67 -0.75 4.13 3.89 1acbE1 VAL 210 HB -0.33 0.12 0.06 -0.04 2.12 1.93 1acbE1 VAL 210 HG13 -0.22 -0.02 -0.14 -0.04 0.97 0.55 1acbE1 VAL 210 HG23 -1.19 0.02 -0.13 -0.04 0.95 -0.39 1acbE1 GLY 211 H -0.12 0.46 0.36 -0.55 8.43 8.59 1acbE1 GLY 211 HA2 0.02 0.44 1.01 -0.51 4.01 4.97 1acbE1 GLY 211 HA3 -0.05 -0.03 0.17 -0.51 4.01 3.59 1acbE1 ILE 212 H 0.12 0.28 0.24 -0.55 8.25 8.34 1acbE1 ILE 212 HA 0.08 0.35 0.79 -0.75 4.18 4.65 1acbE1 ILE 212 HB 0.07 -0.11 0.13 -0.04 1.89 1.93 1acbE1 ILE 212 HG12 0.05 0.11 -0.16 -0.04 1.49 1.45 1acbE1 ILE 212 HG13 0.05 -0.10 -0.40 -0.04 1.21 0.73 1acbE1 ILE 212 HG23 0.03 0.08 -0.24 -0.04 0.93 0.76 1acbE1 ILE 212 HD13 0.06 0.01 -0.11 -0.04 0.88 0.81 1acbE1 VAL 213 H 0.11 0.73 0.06 -0.55 8.24 8.59 1acbE1 VAL 213 HA -0.32 0.01 0.34 -0.75 4.13 3.40 1acbE1 VAL 213 HB 0.01 -0.10 0.15 -0.04 2.12 2.14 1acbE1 VAL 213 HG13 -0.13 -0.02 -0.36 -0.04 0.97 0.42 1acbE1 VAL 213 HG23 0.11 0.07 -0.14 -0.04 0.95 0.95 1acbE1 SER 214 H -0.40 0.37 0.39 -0.55 8.46 8.27 1acbE1 SER 214 HA 0.22 0.08 1.11 -0.75 4.49 5.15 1acbE1 SER 214 HB2 0.06 -0.08 0.06 -0.04 3.95 3.95 1acbE1 SER 214 HB3 -0.09 0.06 0.07 -0.04 3.93 3.94 1acbE1 TRP 215 H -0.41 0.46 0.35 -0.55 7.97 7.83 1acbE1 TRP 215 HA -0.20 0.16 0.64 -0.75 4.62 4.47 1acbE1 TRP 215 HB2 -0.29 0.04 0.10 -0.04 3.23 3.04 1acbE1 TRP 215 HB3 -0.23 0.08 -0.07 -0.04 3.23 2.97 1acbE1 TRP 215 HD1 -0.12 -0.06 -0.15 -0.04 7.22 6.86 1acbE1 TRP 215 HE1 -0.11 0.03 -0.06 -0.04 10.20 10.02 1acbE1 TRP 215 HE3 -0.76 0.08 -0.20 -0.04 7.59 6.67 1acbE1 TRP 215 HZ2 -0.14 0.13 -0.22 -0.04 7.44 7.17 1acbE1 TRP 215 HZ3 -1.78 -0.00 -0.12 -0.04 7.13 5.18 1acbE1 TRP 215 HH2 -0.25 -0.05 -0.18 -0.04 7.19 6.67 1acbE1 GLY 216 H 0.06 0.29 0.09 -0.55 8.43 8.32 1acbE1 GLY 216 HA2 -0.42 0.15 0.55 -0.51 4.01 3.79 1acbE1 GLY 216 HA3 -0.11 0.02 0.36 -0.51 4.01 3.78 1acbE1 SER 217 H 0.17 0.19 0.12 -0.55 8.46 8.39 1acbE1 SER 217 HA 0.44 0.11 0.48 -0.75 4.49 4.77 1acbE1 SER 217 HB2 0.37 0.14 0.11 -0.04 3.95 4.53 1acbE1 SER 217 HB3 0.21 0.16 0.16 -0.04 3.93 4.42 1acbE1 SER 218 H 0.12 0.20 0.22 -0.55 8.46 8.45 1acbE1 SER 218 HA -0.04 0.13 0.44 -0.75 4.49 4.26 1acbE1 SER 218 HB2 0.04 -0.03 0.20 -0.04 3.95 4.12 1acbE1 SER 218 HB3 -0.08 0.05 0.01 -0.04 3.93 3.87 1acbE1 THR 219 H -0.08 -0.07 -0.28 -0.55 8.28 7.30 1acbE1 THR 219 HA -1.03 0.23 0.67 -0.75 4.39 3.51 1acbE1 THR 219 HB -0.05 -0.12 -0.06 -0.04 4.32 4.04 1acbE1 THR 219 HG23 -0.00 0.02 -0.03 -0.04 1.22 1.17 1acbE1 CYS 220 H -0.03 0.24 -0.34 -0.55 8.50 7.82 1acbE1 CYS 220 HA 0.03 0.11 0.25 -0.75 4.58 4.22 1acbE1 CYS 220 HB2 0.09 0.05 -0.10 -0.04 2.97 2.98 1acbE1 CYS 220 HB3 0.05 0.06 -0.03 -0.04 2.97 3.01 1acbE1 SER 221 H 0.03 -0.13 -0.24 -0.55 8.46 7.58 1acbE1 SER 221 HA 0.03 0.11 0.30 -0.75 4.49 4.18 1acbE1 SER 221 HB2 0.02 0.06 0.01 -0.04 3.95 4.00 1acbE1 SER 221 HB3 0.05 -0.04 0.06 -0.04 3.93 3.96 1acbE1 THR 222 H 0.02 0.17 0.11 -0.55 8.28 8.03 1acbE1 THR 222 HA 0.01 0.22 0.17 -0.75 4.39 4.04 1acbE1 THR 222 HB 0.01 -0.18 -0.20 -0.04 4.32 3.91 1acbE1 THR 222 HG23 0.02 0.04 -0.27 -0.04 1.22 0.97 1acbE1 SER 223 H 0.01 -0.00 -0.44 -0.55 8.46 7.48 1acbE1 SER 223 HA -0.00 0.28 0.84 -0.75 4.49 4.86 1acbE1 SER 223 HB2 0.03 0.06 0.12 -0.04 3.95 4.12 1acbE1 SER 223 HB3 0.02 -0.04 -0.01 -0.04 3.93 3.85 1acbE1 THR 224 H -0.03 0.34 -0.30 -0.55 8.28 7.74 1acbE1 THR 224 HA -0.35 0.29 0.97 -0.75 4.39 4.54 1acbE1 THR 224 HB 0.03 -0.06 0.03 -0.04 4.32 4.28 1acbE1 THR 224 HG23 -0.06 0.02 -0.16 -0.04 1.22 0.97 1acbE1 PRO 225 HA -0.08 0.05 0.48 -0.51 4.44 4.38 1acbE1 PRO 225 HB2 -0.02 0.05 -0.10 -0.04 2.28 2.16 1acbE1 PRO 225 HB3 -0.19 0.04 -0.25 -0.04 2.02 1.58 1acbE1 PRO 225 HG2 -0.29 -0.01 0.03 -0.04 2.03 1.71 1acbE1 PRO 225 HG3 -0.81 0.05 -0.04 -0.04 2.03 1.19 1acbE1 PRO 225 HD2 -1.36 0.08 0.18 -0.04 3.68 2.54 1acbE1 PRO 225 HD3 -1.66 0.23 0.03 -0.04 3.65 2.20 1acbE1 GLY 226 H 0.05 0.50 0.39 -0.55 8.43 8.82 1acbE1 GLY 226 HA2 -0.17 0.09 0.83 -0.51 4.01 4.24 1acbE1 GLY 226 HA3 -0.12 -0.03 0.42 -0.51 4.01 3.76 1acbE1 VAL 227 H -0.74 0.64 0.39 -0.55 8.24 7.97 1acbE1 VAL 227 HA -0.30 0.18 0.92 -0.75 4.13 4.17 1acbE1 VAL 227 HB -2.43 -0.04 0.09 -0.04 2.12 -0.30 1acbE1 VAL 227 HG13 -0.40 -0.00 -0.09 -0.04 0.97 0.45 1acbE1 VAL 227 HG23 -1.52 0.02 -0.25 -0.04 0.95 -0.84 1acbE1 TYR 228 H 0.07 0.70 0.36 -0.55 8.29 8.87 1acbE1 TYR 228 HA -0.09 0.19 1.07 -0.75 4.56 4.98 1acbE1 TYR 228 HB2 -0.08 0.06 -0.05 -0.04 3.06 2.95 1acbE1 TYR 228 HB3 -0.06 -0.07 -0.12 -0.04 2.98 2.68 1acbE1 TYR 228 HD2 -0.11 0.10 -0.42 -0.04 7.15 6.69 1acbE1 TYR 228 HE2 -0.10 0.05 -0.21 -0.04 6.85 6.55 1acbE1 ALA 229 H 0.10 0.57 0.30 -0.55 8.40 8.83 1acbE1 ALA 229 HA 0.09 0.18 0.71 -0.75 4.34 4.57 1acbE1 ALA 229 HB3 0.07 -0.01 0.09 -0.04 1.41 1.53 1acbE1 ARG 230 H 0.07 0.52 0.00 -0.55 8.46 8.49 1acbE1 ARG 230 HA 0.04 0.25 0.59 -0.75 4.34 4.47 1acbE1 ARG 230 HB2 0.05 0.07 -0.36 -0.04 1.90 1.62 1acbE1 ARG 230 HB3 0.06 -0.09 -0.14 -0.04 1.80 1.59 1acbE1 ARG 230 HG2 0.06 -0.29 -0.12 -0.04 1.67 1.28 1acbE1 ARG 230 HG3 0.06 0.06 -0.01 -0.04 1.67 1.74 1acbE1 ARG 230 HD2 0.05 0.03 0.14 -0.04 3.22 3.40 1acbE1 ARG 230 HD3 0.06 -0.02 0.03 -0.04 3.22 3.24 1acbE1 VAL 231 H 0.03 0.76 0.14 -0.55 8.24 8.62 1acbE1 VAL 231 HA 0.06 0.00 0.15 -0.75 4.13 3.59 1acbE1 VAL 231 HB 0.02 0.14 -0.04 -0.04 2.12 2.21 1acbE1 VAL 231 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.81 1acbE1 VAL 231 HG23 0.03 0.03 -0.32 -0.04 0.95 0.65 1acbE1 THR 232 H 0.07 0.20 -0.30 -0.55 8.28 7.71 1acbE1 THR 232 HA 0.07 0.04 0.27 -0.75 4.39 4.02 1acbE1 THR 232 HB 0.12 -0.03 0.05 -0.04 4.32 4.41 1acbE1 THR 232 HG23 0.07 -0.00 -0.12 -0.04 1.22 1.12 1acbE1 ALA 233 H 0.06 0.40 -0.39 -0.55 8.40 7.92 1acbE1 ALA 233 HA 0.05 0.15 0.58 -0.75 4.34 4.36 1acbE1 ALA 233 HB3 0.05 0.02 0.10 -0.04 1.41 1.54 1acbE1 LEU 234 H 0.07 0.74 -0.37 -0.55 8.37 8.26 1acbE1 LEU 234 HA 0.12 0.16 0.90 -0.75 4.35 4.76 1acbE1 LEU 234 HB2 0.09 0.08 -0.05 -0.04 1.64 1.73 1acbE1 LEU 234 HB3 0.12 -0.05 0.01 -0.04 1.64 1.67 1acbE1 LEU 234 HG 0.05 -0.03 -0.51 -0.04 1.64 1.11 1acbE1 LEU 234 HD13 0.04 0.00 -0.29 -0.04 0.93 0.65 1acbE1 LEU 234 HD23 -0.03 0.00 -0.06 -0.04 0.89 0.76 1acbE1 VAL 235 H 0.08 0.37 -0.00 -0.55 8.24 8.14 1acbE1 VAL 235 HA 0.06 0.04 0.37 -0.75 4.13 3.85 1acbE1 VAL 235 HB 0.05 0.22 0.01 -0.04 2.12 2.36 1acbE1 VAL 235 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.83 1acbE1 VAL 235 HG23 0.01 0.11 0.00 -0.04 0.95 1.04 1acbE1 ASN 236 H 0.08 0.18 -0.28 -0.55 8.53 7.96 1acbE1 ASN 236 HA 0.00 0.11 0.45 -0.75 4.76 4.56 1acbE1 ASN 236 HB2 0.08 0.03 -0.02 -0.04 2.88 2.92 1acbE1 ASN 236 HB3 0.04 0.03 -0.07 -0.04 2.79 2.75 1acbE1 ASN 236 HD21 0.02 0.00 -0.00 -0.04 7.03 7.01 1acbE1 ASN 236 HD22 0.04 0.04 -0.01 -0.04 7.74 7.76 1acbE1 TRP 237 H 0.25 0.17 -0.35 -0.55 7.97 7.50 1acbE1 TRP 237 HA -0.03 0.08 0.52 -0.75 4.62 4.43 1acbE1 TRP 237 HB2 0.00 -0.02 0.08 -0.04 3.23 3.25 1acbE1 TRP 237 HB3 -0.01 0.21 0.12 -0.04 3.23 3.52 1acbE1 TRP 237 HD1 0.01 0.01 0.02 -0.04 7.22 7.22 1acbE1 TRP 237 HE1 0.05 0.01 -0.02 -0.04 10.20 10.20 1acbE1 TRP 237 HE3 -0.01 0.10 -0.20 -0.04 7.59 7.44 1acbE1 TRP 237 HZ2 0.14 0.03 -0.40 -0.04 7.44 7.16 1acbE1 TRP 237 HZ3 0.02 -0.01 -0.25 -0.04 7.13 6.85 1acbE1 TRP 237 HH2 0.12 0.17 -0.09 -0.04 7.19 7.35 1acbE1 VAL 238 H 0.13 0.34 -0.22 -0.55 8.24 7.93 1acbE1 VAL 238 HA -0.61 0.03 0.32 -0.75 4.13 3.12 1acbE1 VAL 238 HB -0.06 0.14 0.19 -0.04 2.12 2.35 1acbE1 VAL 238 HG13 -0.23 -0.00 -0.12 -0.04 0.97 0.57 1acbE1 VAL 238 HG23 0.19 0.07 -0.04 -0.04 0.95 1.13 1acbE1 GLN 239 H -0.14 0.54 -0.11 -0.55 8.47 8.21 1acbE1 GLN 239 HA -0.24 0.00 0.28 -0.75 4.36 3.65 1acbE1 GLN 239 HB2 -0.09 0.04 0.17 -0.04 2.15 2.23 1acbE1 GLN 239 HB3 -0.11 -0.02 0.02 -0.04 2.02 1.87 1acbE1 GLN 239 HG2 -0.10 -0.01 0.03 -0.04 2.40 2.29 1acbE1 GLN 239 HG3 -0.11 -0.01 0.07 -0.04 2.39 2.29 1acbE1 GLN 239 HE21 -0.01 -0.16 -0.20 -0.04 6.97 6.55 1acbE1 GLN 239 HE22 -0.04 0.17 -0.02 -0.04 7.69 7.76 1acbE1 GLN 240 H -0.24 0.49 -0.31 -0.55 8.47 7.86 1acbE1 GLN 240 HA -0.17 0.04 0.49 -0.75 4.36 3.96 1acbE1 GLN 240 HB2 -0.24 0.08 0.12 -0.04 2.15 2.07 1acbE1 GLN 240 HB3 -0.14 -0.04 -0.01 -0.04 2.02 1.79 1acbE1 GLN 240 HG2 -0.06 -0.04 0.01 -0.04 2.40 2.27 1acbE1 GLN 240 HG3 -0.08 0.07 0.05 -0.04 2.39 2.40 1acbE1 GLN 240 HE21 0.04 -0.05 -0.08 -0.04 6.97 6.85 1acbE1 GLN 240 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.59 1acbE1 THR 241 H -0.66 0.48 -0.23 -0.55 8.28 7.32 1acbE1 THR 241 HA -0.51 0.02 0.46 -0.75 4.39 3.61 1acbE1 THR 241 HB -1.08 0.06 0.13 -0.04 4.32 3.40 1acbE1 THR 241 HG23 -0.91 -0.02 -0.10 -0.04 1.22 0.15 1acbE1 LEU 242 H -0.63 0.61 -0.07 -0.55 8.37 7.74 1acbE1 LEU 242 HA -0.78 0.07 0.35 -0.75 4.35 3.24 1acbE1 LEU 242 HB2 -0.49 0.03 0.00 -0.04 1.64 1.14 1acbE1 LEU 242 HB3 -0.53 -0.02 -0.04 -0.04 1.64 1.01 1acbE1 LEU 242 HG -2.18 -0.03 -0.10 -0.04 1.64 -0.71 1acbE1 LEU 242 HD13 -1.47 0.08 -0.15 -0.04 0.93 -0.65 1acbE1 LEU 242 HD23 -0.51 -0.01 -0.14 -0.04 0.89 0.19 1acbE1 ALA 243 H -0.27 0.44 -0.21 -0.55 8.40 7.81 1acbE1 ALA 243 HA -0.10 -0.01 0.43 -0.75 4.34 3.90 1acbE1 ALA 243 HB3 -0.11 0.02 0.10 -0.04 1.41 1.37 1acbE1 ALA 244 H -0.16 0.41 -0.26 -0.55 8.40 7.84 1acbE1 ALA 244 HA -0.04 0.03 0.40 -0.75 4.34 3.98 1acbE1 ALA 244 HB3 -0.06 -0.01 0.05 -0.04 1.41 1.34 1acbE1 ASN 245 H -0.05 0.31 -0.58 -0.55 8.53 7.66 1acbE1 ASN 245 HA 0.08 0.24 0.81 -0.75 4.76 5.14 1acbE1 ASN 245 HB2 0.31 0.01 0.01 -0.04 2.88 3.17 1acbE1 ASN 245 HB3 0.23 -0.06 0.02 -0.04 2.79 2.94 1acbE1 ASN 245 HD21 -0.14 -0.11 -0.18 -0.04 7.03 6.56 1acbE1 ASN 245 HD22 -0.19 0.52 -0.07 -0.04 7.74 7.95