============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TRP 24 1.040 -4.565 -10.716 34.259 -99.200 -91.000 TRP6 24 1.020 -4.656 -8.998 32.676 -99.200 -91.000 PHE 31 1.000 -0.110 -9.543 40.745 -99.200 -91.000 TYR 33 0.840 7.999 -8.319 34.023 -99.200 -91.000 PHE 34 1.000 3.912 -3.877 39.323 -99.200 -91.000 TRP 57 1.040 -3.849 3.903 47.220 -99.200 -91.000 TRP6 57 1.020 -1.660 3.705 48.089 -99.200 -91.000 PHE 58 1.000 -8.612 3.702 47.280 -99.200 -91.000 HIS 87 0.900 5.500 6.454 50.173 -99.200 -91.000 PHE 88 1.000 5.682 12.830 47.814 -99.200 -91.000 TRP 113 1.040 9.929 1.408 36.853 -99.200 -91.000 TRP6 113 1.020 9.755 0.160 34.850 -99.200 -91.000 TYR 121 0.840 -0.292 2.443 31.847 -99.200 -91.000 HIS 127 0.900 5.998 14.139 29.550 -99.200 -91.000 HIS 130 0.900 15.266 6.909 25.586 -99.200 -91.000 PHE 134 1.000 10.986 -2.049 30.587 -99.200 -91.000 PHE 142 1.000 -8.145 -13.696 30.586 -99.200 -91.000 PHE 147 1.000 -11.427 -2.643 26.616 -99.200 -91.000 PHE 148 1.000 -1.377 0.499 26.990 -99.200 -91.000 TYR 156 0.840 6.036 3.780 21.442 -99.200 -91.000 TYR 162 0.840 15.396 -3.043 28.822 -99.200 -91.000 TYR 177 0.840 2.901 -14.830 32.056 -99.200 -91.000 PHE 179 1.000 7.077 -11.060 31.078 -99.200 -91.000 TYR 182 0.840 6.201 -2.560 21.856 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ohkA1 VAL 1 HA -0.01 -0.08 0.23 -0.75 4.13 3.52 1ohkA1 VAL 1 HB -0.02 0.21 0.20 -0.04 2.12 2.47 1ohkA1 VAL 1 HG13 -0.01 -0.03 0.03 -0.04 0.97 0.92 1ohkA1 VAL 1 HG23 -0.01 -0.01 0.06 -0.04 0.95 0.95 1ohkA1 GLY 2 H -0.03 0.16 0.24 -0.55 8.43 8.26 1ohkA1 GLY 2 HA2 -0.04 0.12 0.85 -0.51 4.01 4.42 1ohkA1 GLY 2 HA3 -0.07 -0.03 0.40 -0.51 4.01 3.80 1ohkA1 SER 3 H -0.10 0.08 0.15 -0.55 8.46 8.05 1ohkA1 SER 3 HA -0.02 0.18 0.84 -0.75 4.49 4.74 1ohkA1 SER 3 HB2 -0.00 -0.08 0.04 -0.04 3.95 3.87 1ohkA1 SER 3 HB3 0.11 0.49 0.18 -0.04 3.93 4.66 1ohkA1 LEU 4 H 0.02 0.25 0.23 -0.55 8.37 8.32 1ohkA1 LEU 4 HA -0.08 0.03 0.50 -0.75 4.35 4.05 1ohkA1 LEU 4 HB2 0.05 -0.01 0.10 -0.04 1.64 1.74 1ohkA1 LEU 4 HB3 0.06 -0.02 0.07 -0.04 1.64 1.70 1ohkA1 LEU 4 HG 0.03 -0.04 -0.14 -0.04 1.64 1.45 1ohkA1 LEU 4 HD13 -0.02 0.01 -0.05 -0.04 0.93 0.83 1ohkA1 LEU 4 HD23 -0.03 -0.00 -0.09 -0.04 0.89 0.72 1ohkA1 ASN 5 H -0.35 0.51 0.54 -0.55 8.53 8.68 1ohkA1 ASN 5 HA -0.16 0.17 1.03 -0.75 4.76 5.05 1ohkA1 ASN 5 HB2 -2.12 -0.01 0.21 -0.04 2.88 0.92 1ohkA1 ASN 5 HB3 -1.78 -0.04 0.09 -0.04 2.79 1.02 1ohkA1 ASN 5 HD21 -0.50 -0.14 0.05 -0.04 7.03 6.40 1ohkA1 ASN 5 HD22 -1.58 -0.03 -0.00 -0.04 7.74 6.10 1ohkA1 CYS 6 H 0.19 0.70 0.46 -0.55 8.50 9.31 1ohkA1 CYS 6 HA 0.30 0.13 1.07 -0.75 4.58 5.34 1ohkA1 CYS 6 HB2 0.13 -0.06 0.09 -0.04 2.97 3.09 1ohkA1 CYS 6 HB3 0.14 0.02 0.06 -0.04 2.97 3.15 1ohkA1 ILE 7 H 0.43 1.07 0.35 -0.55 8.25 9.56 1ohkA1 ILE 7 HA 0.30 0.32 0.89 -0.75 4.18 4.93 1ohkA1 ILE 7 HB 0.32 -0.02 -0.08 -0.04 1.89 2.06 1ohkA1 ILE 7 HG12 0.24 0.04 0.04 -0.04 1.49 1.76 1ohkA1 ILE 7 HG13 0.16 -0.01 0.10 -0.04 1.21 1.42 1ohkA1 ILE 7 HG23 -0.01 -0.02 -0.04 -0.04 0.93 0.83 1ohkA1 ILE 7 HD13 -0.28 -0.02 -0.02 -0.04 0.88 0.52 1ohkA1 VAL 8 H 0.11 0.67 0.34 -0.55 8.24 8.81 1ohkA1 VAL 8 HA 0.22 0.19 0.74 -0.75 4.13 4.53 1ohkA1 VAL 8 HB -0.40 0.02 -0.12 -0.04 2.12 1.57 1ohkA1 VAL 8 HG13 -0.78 -0.01 -0.21 -0.04 0.97 -0.08 1ohkA1 VAL 8 HG23 0.04 0.01 -0.15 -0.04 0.95 0.81 1ohkA1 ALA 9 H 0.20 0.27 0.18 -0.55 8.40 8.50 1ohkA1 ALA 9 HA 0.02 0.08 0.90 -0.75 4.34 4.59 1ohkA1 ALA 9 HB3 0.09 0.01 0.06 -0.04 1.41 1.53 1ohkA1 VAL 10 H -0.10 1.05 0.40 -0.55 8.24 9.04 1ohkA1 VAL 10 HA 0.19 0.13 0.70 -0.75 4.13 4.40 1ohkA1 VAL 10 HB -0.14 -0.12 -0.48 -0.04 2.12 1.34 1ohkA1 VAL 10 HG13 -0.12 0.01 -0.19 -0.04 0.97 0.63 1ohkA1 VAL 10 HG23 0.04 -0.01 -0.13 -0.04 0.95 0.81 1ohkA1 SER 11 H 0.26 0.30 0.25 -0.55 8.46 8.72 1ohkA1 SER 11 HA 0.06 0.17 0.92 -0.75 4.49 4.89 1ohkA1 SER 11 HB2 0.41 0.14 0.16 -0.04 3.95 4.63 1ohkA1 SER 11 HB3 0.69 0.08 0.05 -0.04 3.93 4.70 1ohkA1 GLN 12 H 0.05 0.42 0.31 -0.55 8.47 8.71 1ohkA1 GLN 12 HA 0.02 0.07 0.40 -0.75 4.36 4.10 1ohkA1 GLN 12 HB2 0.00 0.05 0.08 -0.04 2.15 2.24 1ohkA1 GLN 12 HB3 0.01 -0.04 -0.14 -0.04 2.02 1.81 1ohkA1 GLN 12 HG2 0.00 0.00 0.05 -0.04 2.40 2.41 1ohkA1 GLN 12 HG3 -0.01 0.03 0.06 -0.04 2.39 2.43 1ohkA1 GLN 12 HE21 -0.02 -0.00 -0.06 -0.04 6.97 6.85 1ohkA1 GLN 12 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.61 1ohkA1 ASN 13 H 0.13 0.08 -0.32 -0.55 8.53 7.87 1ohkA1 ASN 13 HA 0.08 0.13 0.48 -0.75 4.76 4.69 1ohkA1 ASN 13 HB2 0.20 0.04 0.16 -0.04 2.88 3.24 1ohkA1 ASN 13 HB3 0.10 -0.01 0.08 -0.04 2.79 2.92 1ohkA1 ASN 13 HD21 0.23 0.90 0.27 -0.04 7.03 8.39 1ohkA1 ASN 13 HD22 0.29 -0.07 0.08 -0.04 7.74 8.00 1ohkA1 MET 14 H 0.17 0.91 -0.29 -0.55 8.47 8.72 1ohkA1 MET 14 HA 0.21 0.07 0.27 -0.75 4.52 4.31 1ohkA1 MET 14 HB2 0.10 0.04 -0.34 -0.04 2.15 1.92 1ohkA1 MET 14 HB3 0.17 0.04 0.21 -0.04 2.03 2.41 1ohkA1 MET 14 HG2 0.16 0.04 0.01 -0.04 2.63 2.80 1ohkA1 MET 14 HG3 0.29 -0.11 0.10 -0.04 2.56 2.80 1ohkA1 MET 14 HE3 0.13 -0.01 -0.06 -0.04 2.10 2.11 1ohkA1 GLY 15 H 0.35 0.03 -0.13 -0.55 8.43 8.13 1ohkA1 GLY 15 HA2 -0.02 0.19 0.62 -0.51 4.01 4.29 1ohkA1 GLY 15 HA3 0.12 0.06 0.28 -0.51 4.01 3.96 1ohkA1 ILE 16 H -0.02 0.31 0.36 -0.55 8.25 8.35 1ohkA1 ILE 16 HA 0.20 0.26 0.86 -0.75 4.18 4.75 1ohkA1 ILE 16 HB 0.20 -0.01 0.10 -0.04 1.89 2.14 1ohkA1 ILE 16 HG12 0.15 0.00 -0.39 -0.04 1.49 1.21 1ohkA1 ILE 16 HG13 0.05 -0.06 -0.31 -0.04 1.21 0.86 1ohkA1 ILE 16 HG23 0.38 0.08 -0.15 -0.04 0.93 1.20 1ohkA1 ILE 16 HD13 0.28 -0.03 -0.14 -0.04 0.88 0.96 1ohkA1 GLY 17 H -0.18 0.28 0.33 -0.55 8.43 8.32 1ohkA1 GLY 17 HA2 -0.25 0.47 0.85 -0.51 4.01 4.56 1ohkA1 GLY 17 HA3 -0.13 -0.11 0.30 -0.51 4.01 3.56 1ohkA1 LYS 18 H -0.16 0.44 0.06 -0.55 8.42 8.21 1ohkA1 LYS 18 HA -0.12 -0.18 0.65 -0.75 4.32 3.91 1ohkA1 LYS 18 HB2 -0.16 0.06 -0.36 -0.04 1.87 1.37 1ohkA1 LYS 18 HB3 -0.14 0.10 -0.07 -0.04 1.79 1.64 1ohkA1 LYS 18 HG2 -0.06 0.01 -0.30 -0.04 1.46 1.07 1ohkA1 LYS 18 HG3 -0.07 -0.18 -0.02 -0.04 1.46 1.15 1ohkA1 LYS 18 HD2 -0.01 -0.08 -0.12 -0.04 1.69 1.44 1ohkA1 LYS 18 HD3 -0.05 0.27 0.11 -0.04 1.68 1.97 1ohkA1 LYS 18 HE2 -0.10 0.05 -0.18 -0.04 2.99 2.71 1ohkA1 LYS 18 HE3 -0.04 -0.07 -0.10 -0.04 2.99 2.73 1ohkA1 ASN 19 H -0.07 0.07 0.10 -0.55 8.53 8.08 1ohkA1 ASN 19 HA -0.04 0.01 0.36 -0.75 4.76 4.33 1ohkA1 ASN 19 HB2 -0.05 0.17 0.23 -0.04 2.88 3.19 1ohkA1 ASN 19 HB3 -0.04 0.04 0.10 -0.04 2.79 2.84 1ohkA1 ASN 19 HD21 -0.02 0.01 -0.06 -0.04 7.03 6.92 1ohkA1 ASN 19 HD22 -0.04 0.08 -0.05 -0.04 7.74 7.69 1ohkA1 GLY 20 H -0.05 0.00 0.04 -0.55 8.43 7.87 1ohkA1 GLY 20 HA2 -0.03 -0.02 0.25 -0.51 4.01 3.70 1ohkA1 GLY 20 HA3 -0.03 0.07 0.29 -0.51 4.01 3.83 1ohkA1 ASP 21 H -0.10 -0.05 -0.79 -0.55 8.40 6.91 1ohkA1 ASP 21 HA -0.11 0.13 0.70 -0.75 4.63 4.59 1ohkA1 ASP 21 HB2 -0.09 0.20 -0.19 -0.04 2.71 2.59 1ohkA1 ASP 21 HB3 -0.13 0.08 -0.01 -0.04 2.70 2.60 1ohkA1 LEU 22 H -0.24 0.18 0.13 -0.55 8.37 7.90 1ohkA1 LEU 22 HA -0.63 0.21 0.63 -0.75 4.35 3.81 1ohkA1 LEU 22 HB2 -0.34 -0.02 0.17 -0.04 1.64 1.41 1ohkA1 LEU 22 HB3 -0.93 0.10 -0.02 -0.04 1.64 0.75 1ohkA1 LEU 22 HG -0.75 0.00 -0.02 -0.04 1.64 0.82 1ohkA1 LEU 22 HD13 -0.15 0.02 -0.04 -0.04 0.93 0.71 1ohkA1 LEU 22 HD23 -0.05 0.01 -0.04 -0.04 0.89 0.77 1ohkA1 PRO 23 HA -0.23 0.10 0.14 -0.51 4.44 3.94 1ohkA1 PRO 23 HB2 0.01 0.02 -0.25 -0.04 2.28 2.01 1ohkA1 PRO 23 HB3 0.02 0.03 -0.17 -0.04 2.02 1.86 1ohkA1 PRO 23 HG2 -0.42 0.16 -0.48 -0.04 2.03 1.25 1ohkA1 PRO 23 HG3 -0.28 -0.08 -0.33 -0.04 2.03 1.30 1ohkA1 PRO 23 HD2 -1.64 0.14 -0.03 -0.04 3.68 2.11 1ohkA1 PRO 23 HD3 -0.56 0.18 -0.13 -0.04 3.65 3.11 1ohkA1 TRP 24 H -1.46 0.01 -0.76 -0.55 7.97 5.21 1ohkA1 TRP 24 HA -0.59 0.19 0.78 -0.75 4.62 4.24 1ohkA1 TRP 24 HB2 -0.58 0.10 -0.01 -0.04 3.23 2.69 1ohkA1 TRP 24 HB3 -1.59 -0.03 -0.14 -0.04 3.23 1.42 1ohkA1 TRP 24 HD1 -0.26 0.43 -0.26 -0.04 7.22 7.09 1ohkA1 TRP 24 HE1 -0.31 -0.07 -0.09 -0.04 10.20 9.69 1ohkA1 TRP 24 HE3 -0.19 0.01 -0.31 -0.04 7.59 7.06 1ohkA1 TRP 24 HZ2 -0.14 -0.03 -0.05 -0.04 7.44 7.18 1ohkA1 TRP 24 HZ3 0.03 0.12 -0.14 -0.04 7.13 7.10 1ohkA1 TRP 24 HH2 -0.03 0.28 -0.18 -0.04 7.19 7.22 1ohkA1 PRO 25 HA 0.00 0.08 0.42 -0.51 4.44 4.43 1ohkA1 PRO 25 HB2 0.06 0.04 -0.18 -0.04 2.28 2.16 1ohkA1 PRO 25 HB3 0.04 0.01 0.09 -0.04 2.02 2.12 1ohkA1 PRO 25 HG2 0.06 0.04 0.04 -0.04 2.03 2.13 1ohkA1 PRO 25 HG3 0.05 0.04 0.08 -0.04 2.03 2.16 1ohkA1 PRO 25 HD2 -0.13 0.06 0.16 -0.04 3.68 3.73 1ohkA1 PRO 25 HD3 -0.06 0.16 0.16 -0.04 3.65 3.87 1ohkA1 PRO 26 HA 0.21 0.03 0.44 -0.51 4.44 4.62 1ohkA1 PRO 26 HB2 0.28 -0.03 0.04 -0.04 2.28 2.53 1ohkA1 PRO 26 HB3 0.43 0.07 0.09 -0.04 2.02 2.57 1ohkA1 PRO 26 HG2 0.05 0.02 0.10 -0.04 2.03 2.17 1ohkA1 PRO 26 HG3 0.05 0.09 0.11 -0.04 2.03 2.24 1ohkA1 PRO 26 HD2 0.05 0.06 0.21 -0.04 3.68 3.97 1ohkA1 PRO 26 HD3 0.02 0.14 0.25 -0.04 3.65 4.02 1ohkA1 LEU 27 H -0.03 0.20 0.07 -0.55 8.37 8.06 1ohkA1 LEU 27 HA 0.05 0.09 0.59 -0.75 4.35 4.33 1ohkA1 LEU 27 HB2 -0.30 -0.01 0.15 -0.04 1.64 1.44 1ohkA1 LEU 27 HB3 -0.23 -0.10 -0.01 -0.04 1.64 1.26 1ohkA1 LEU 27 HG 0.01 0.33 -0.26 -0.04 1.64 1.68 1ohkA1 LEU 27 HD13 -0.58 -0.01 -0.09 -0.04 0.93 0.21 1ohkA1 LEU 27 HD23 0.01 0.01 -0.15 -0.04 0.89 0.72 1ohkA1 ARG 28 H 0.12 0.26 0.02 -0.55 8.46 8.32 1ohkA1 ARG 28 HA 0.33 0.07 0.16 -0.75 4.34 4.15 1ohkA1 ARG 28 HB2 0.14 0.04 0.08 -0.04 1.90 2.11 1ohkA1 ARG 28 HB3 0.13 0.08 0.06 -0.04 1.80 2.03 1ohkA1 ARG 28 HG2 0.07 0.06 0.02 -0.04 1.67 1.78 1ohkA1 ARG 28 HG3 0.10 -0.08 0.01 -0.04 1.67 1.66 1ohkA1 ARG 28 HD2 0.08 -0.01 -0.16 -0.04 3.22 3.09 1ohkA1 ARG 28 HD3 0.08 0.01 -0.07 -0.04 3.22 3.20 1ohkA1 ASN 29 H 0.13 0.13 -0.11 -0.55 8.53 8.13 1ohkA1 ASN 29 HA 0.15 0.13 0.56 -0.75 4.76 4.85 1ohkA1 ASN 29 HB2 0.24 0.01 -0.01 -0.04 2.88 3.08 1ohkA1 ASN 29 HB3 0.19 0.07 0.04 -0.04 2.79 3.05 1ohkA1 ASN 29 HD21 0.08 0.04 -0.00 -0.04 7.03 7.11 1ohkA1 ASN 29 HD22 0.12 0.01 -0.02 -0.04 7.74 7.81 1ohkA1 GLU 30 H -0.01 0.22 -0.29 -0.55 8.60 7.98 1ohkA1 GLU 30 HA 0.10 0.10 0.45 -0.75 4.29 4.19 1ohkA1 GLU 30 HB2 -0.69 -0.06 0.01 -0.04 2.09 1.30 1ohkA1 GLU 30 HB3 -0.37 0.12 0.05 -0.04 1.99 1.74 1ohkA1 GLU 30 HG2 -0.08 -0.00 -0.02 -0.04 2.34 2.19 1ohkA1 GLU 30 HG3 -0.57 0.01 -0.07 -0.04 2.34 1.67 1ohkA1 PHE 31 H 0.13 0.32 -0.20 -0.55 8.34 8.03 1ohkA1 PHE 31 HA 0.09 0.07 0.42 -0.75 4.62 4.45 1ohkA1 PHE 31 HB2 0.04 0.05 0.09 -0.04 3.15 3.28 1ohkA1 PHE 31 HB3 0.04 0.03 -0.03 -0.04 3.06 3.06 1ohkA1 PHE 31 HD2 -0.06 -0.05 -0.14 -0.04 7.28 6.99 1ohkA1 PHE 31 HE2 -0.13 -0.01 -0.03 -0.04 7.38 7.17 1ohkA1 PHE 31 HZ -0.09 0.05 -0.02 -0.04 7.32 7.22 1ohkA1 ARG 32 H 0.23 0.42 -0.05 -0.55 8.46 8.51 1ohkA1 ARG 32 HA 0.13 0.06 0.41 -0.75 4.34 4.19 1ohkA1 ARG 32 HB2 0.14 0.04 0.16 -0.04 1.90 2.21 1ohkA1 ARG 32 HB3 0.09 0.01 0.08 -0.04 1.80 1.94 1ohkA1 ARG 32 HG2 0.11 -0.03 0.02 -0.04 1.67 1.73 1ohkA1 ARG 32 HG3 0.14 0.24 0.09 -0.04 1.67 2.10 1ohkA1 ARG 32 HD2 0.07 0.02 0.02 -0.04 3.22 3.29 1ohkA1 ARG 32 HD3 0.06 0.01 -0.01 -0.04 3.22 3.24 1ohkA1 TYR 33 H 0.28 0.33 -0.41 -0.55 8.29 7.93 1ohkA1 TYR 33 HA -0.06 0.06 0.43 -0.75 4.56 4.23 1ohkA1 TYR 33 HB2 -0.05 -0.02 0.08 -0.04 3.06 3.02 1ohkA1 TYR 33 HB3 0.02 0.07 0.13 -0.04 2.98 3.16 1ohkA1 TYR 33 HD2 -0.17 0.09 -0.03 -0.04 7.15 7.01 1ohkA1 TYR 33 HE2 -0.20 0.01 -0.09 -0.04 6.85 6.52 1ohkA1 PHE 34 H 0.34 0.34 -0.25 -0.55 8.34 8.21 1ohkA1 PHE 34 HA -0.35 0.01 0.41 -0.75 4.62 3.94 1ohkA1 PHE 34 HB2 0.07 0.01 0.10 -0.04 3.15 3.28 1ohkA1 PHE 34 HB3 0.13 0.07 0.20 -0.04 3.06 3.41 1ohkA1 PHE 34 HD2 0.01 0.02 -0.19 -0.04 7.28 7.07 1ohkA1 PHE 34 HE2 0.02 0.02 -0.07 -0.04 7.38 7.31 1ohkA1 PHE 34 HZ 0.03 -0.03 -0.07 -0.04 7.32 7.22 1ohkA1 GLN 35 H 0.22 0.75 -0.19 -0.55 8.47 8.70 1ohkA1 GLN 35 HA -0.06 0.02 0.43 -0.75 4.36 4.00 1ohkA1 GLN 35 HB2 0.14 -0.04 0.07 -0.04 2.15 2.27 1ohkA1 GLN 35 HB3 0.07 0.06 0.19 -0.04 2.02 2.30 1ohkA1 GLN 35 HG2 -0.02 0.02 -0.14 -0.04 2.40 2.21 1ohkA1 GLN 35 HG3 -0.02 0.02 -0.03 -0.04 2.39 2.32 1ohkA1 GLN 35 HE21 0.02 -0.05 -0.02 -0.04 6.97 6.88 1ohkA1 GLN 35 HE22 0.04 0.01 0.02 -0.04 7.69 7.71 1ohkA1 ARG 36 H -0.12 0.54 -0.17 -0.55 8.46 8.15 1ohkA1 ARG 36 HA -0.14 -0.05 0.26 -0.75 4.34 3.66 1ohkA1 ARG 36 HB2 -0.06 -0.06 0.13 -0.04 1.90 1.87 1ohkA1 ARG 36 HB3 -0.16 -0.00 0.31 -0.04 1.80 1.91 1ohkA1 ARG 36 HG2 -0.22 0.08 -0.19 -0.04 1.67 1.29 1ohkA1 ARG 36 HG3 -0.09 -0.05 -0.01 -0.04 1.67 1.48 1ohkA1 ARG 36 HD2 -0.00 -0.04 0.00 -0.04 3.22 3.15 1ohkA1 ARG 36 HD3 0.02 -0.08 0.00 -0.04 3.22 3.12 1ohkA1 MET 37 H -0.61 0.33 -0.39 -0.55 8.47 7.25 1ohkA1 MET 37 HA -0.37 0.09 0.29 -0.75 4.52 3.78 1ohkA1 MET 37 HB2 -1.15 0.04 0.12 -0.04 2.15 1.12 1ohkA1 MET 37 HB3 -1.06 -0.03 -0.01 -0.04 2.03 0.89 1ohkA1 MET 37 HG2 -0.68 -0.02 -0.02 -0.04 2.63 1.88 1ohkA1 MET 37 HG3 -1.34 -0.06 -0.05 -0.04 2.56 1.07 1ohkA1 MET 37 HE3 -0.12 -0.00 -0.08 -0.04 2.10 1.86 1ohkA1 THR 38 H -0.92 0.27 0.04 -0.55 8.28 7.12 1ohkA1 THR 38 HA -1.39 0.05 0.42 -0.75 4.39 2.71 1ohkA1 THR 38 HB -0.53 -0.06 -0.01 -0.04 4.32 3.67 1ohkA1 THR 38 HG23 -1.23 -0.05 -0.04 -0.04 1.22 -0.13 1ohkA1 THR 39 H -0.31 0.21 -0.20 -0.55 8.28 7.43 1ohkA1 THR 39 HA -0.07 0.18 0.65 -0.75 4.39 4.39 1ohkA1 THR 39 HB -0.09 -0.10 -0.06 -0.04 4.32 4.03 1ohkA1 THR 39 HG23 -0.03 -0.02 -0.08 -0.04 1.22 1.06 1ohkA1 THR 40 H -0.13 0.12 -0.13 -0.55 8.28 7.59 1ohkA1 THR 40 HA -0.02 -0.08 0.40 -0.75 4.39 3.94 1ohkA1 THR 40 HB -0.09 0.17 0.28 -0.04 4.32 4.64 1ohkA1 THR 40 HG23 0.01 -0.04 -0.07 -0.04 1.22 1.07 1ohkA1 SER 41 H 0.00 0.16 0.24 -0.55 8.46 8.32 1ohkA1 SER 41 HA 0.04 0.02 0.98 -0.75 4.49 4.78 1ohkA1 SER 41 HB2 0.05 -0.00 -0.16 -0.04 3.95 3.79 1ohkA1 SER 41 HB3 0.02 0.09 0.14 -0.04 3.93 4.14 1ohkA1 SER 42 H 0.03 0.11 0.17 -0.55 8.46 8.22 1ohkA1 SER 42 HA 0.01 0.06 0.50 -0.75 4.49 4.31 1ohkA1 SER 42 HB2 0.01 -0.02 -0.01 -0.04 3.95 3.89 1ohkA1 SER 42 HB3 0.02 -0.01 0.05 -0.04 3.93 3.94 1ohkA1 VAL 43 H 0.02 0.01 0.04 -0.55 8.24 7.75 1ohkA1 VAL 43 HA 0.01 0.01 0.48 -0.75 4.13 3.87 1ohkA1 VAL 43 HB 0.01 0.03 0.02 -0.04 2.12 2.14 1ohkA1 VAL 43 HG13 0.00 0.03 0.03 -0.04 0.97 0.99 1ohkA1 VAL 43 HG23 0.01 -0.00 0.03 -0.04 0.95 0.95 1ohkA1 GLU 44 H 0.00 0.08 0.23 -0.55 8.60 8.37 1ohkA1 GLU 44 HA 0.01 0.26 0.90 -0.75 4.29 4.70 1ohkA1 GLU 44 HB2 0.00 0.02 0.14 -0.04 2.09 2.21 1ohkA1 GLU 44 HB3 0.00 -0.04 0.08 -0.04 1.99 1.99 1ohkA1 GLU 44 HG2 0.00 -0.05 -0.11 -0.04 2.34 2.14 1ohkA1 GLU 44 HG3 0.00 -0.03 0.01 -0.04 2.34 2.28 1ohkA1 GLY 45 H 0.01 0.21 0.11 -0.55 8.43 8.21 1ohkA1 GLY 45 HA2 0.00 -0.01 0.31 -0.51 4.01 3.81 1ohkA1 GLY 45 HA3 0.00 0.22 0.72 -0.51 4.01 4.44 1ohkA1 LYS 46 H 0.01 0.13 -0.42 -0.55 8.42 7.58 1ohkA1 LYS 46 HA 0.01 0.13 0.92 -0.75 4.32 4.63 1ohkA1 LYS 46 HB2 0.01 -0.15 -0.17 -0.04 1.87 1.53 1ohkA1 LYS 46 HB3 0.01 0.11 -0.17 -0.04 1.79 1.70 1ohkA1 LYS 46 HG2 0.01 0.19 -0.10 -0.04 1.46 1.51 1ohkA1 LYS 46 HG3 0.01 -0.17 -0.24 -0.04 1.46 1.02 1ohkA1 LYS 46 HD2 0.01 -0.23 -0.13 -0.04 1.69 1.30 1ohkA1 LYS 46 HD3 0.01 0.16 -0.39 -0.04 1.68 1.41 1ohkA1 LYS 46 HE2 0.00 0.30 -0.12 -0.04 2.99 3.12 1ohkA1 LYS 46 HE3 0.00 -0.14 -0.05 -0.04 2.99 2.77 1ohkA1 GLN 47 H 0.01 0.25 0.16 -0.55 8.47 8.34 1ohkA1 GLN 47 HA 0.02 0.22 0.82 -0.75 4.36 4.66 1ohkA1 GLN 47 HB2 0.01 -0.07 0.02 -0.04 2.15 2.07 1ohkA1 GLN 47 HB3 0.03 0.12 0.09 -0.04 2.02 2.22 1ohkA1 GLN 47 HG2 0.02 0.25 -0.24 -0.04 2.40 2.39 1ohkA1 GLN 47 HG3 0.01 0.01 -0.13 -0.04 2.39 2.24 1ohkA1 GLN 47 HE21 0.00 -0.04 -0.09 -0.04 6.97 6.80 1ohkA1 GLN 47 HE22 0.01 0.01 -0.11 -0.04 7.69 7.56 1ohkA1 ASN 48 H 0.05 0.30 0.33 -0.55 8.53 8.66 1ohkA1 ASN 48 HA 0.09 -0.03 0.90 -0.75 4.76 4.96 1ohkA1 ASN 48 HB2 0.10 0.22 0.20 -0.04 2.88 3.35 1ohkA1 ASN 48 HB3 0.26 0.01 0.11 -0.04 2.79 3.13 1ohkA1 ASN 48 HD21 0.26 0.08 -0.21 -0.04 7.03 7.12 1ohkA1 ASN 48 HD22 0.19 0.14 -0.24 -0.04 7.74 7.79 1ohkA1 LEU 49 H 0.12 0.79 0.50 -0.55 8.37 9.24 1ohkA1 LEU 49 HA 0.11 0.21 0.77 -0.75 4.35 4.69 1ohkA1 LEU 49 HB2 0.05 0.02 -0.14 -0.04 1.64 1.53 1ohkA1 LEU 49 HB3 0.05 0.01 0.07 -0.04 1.64 1.73 1ohkA1 LEU 49 HG 0.08 0.01 -0.15 -0.04 1.64 1.53 1ohkA1 LEU 49 HD13 0.09 -0.01 -0.14 -0.04 0.93 0.84 1ohkA1 LEU 49 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.68 1ohkA1 VAL 50 H 0.15 0.57 0.25 -0.55 8.24 8.66 1ohkA1 VAL 50 HA 0.22 0.17 0.75 -0.75 4.13 4.51 1ohkA1 VAL 50 HB 0.17 -0.04 0.03 -0.04 2.12 2.24 1ohkA1 VAL 50 HG13 0.08 0.01 -0.20 -0.04 0.97 0.81 1ohkA1 VAL 50 HG23 0.16 0.04 0.09 -0.04 0.95 1.20 1ohkA1 ILE 51 H 0.15 0.70 0.39 -0.55 8.25 8.93 1ohkA1 ILE 51 HA 0.07 0.18 0.96 -0.75 4.18 4.64 1ohkA1 ILE 51 HB 0.06 -0.01 0.12 -0.04 1.89 2.02 1ohkA1 ILE 51 HG12 0.01 -0.07 -0.11 -0.04 1.49 1.28 1ohkA1 ILE 51 HG13 0.04 0.04 -0.14 -0.04 1.21 1.11 1ohkA1 ILE 51 HG23 0.01 -0.03 -0.14 -0.04 0.93 0.73 1ohkA1 ILE 51 HD13 0.05 0.01 -0.19 -0.04 0.88 0.71 1ohkA1 MET 52 H 0.05 0.87 0.47 -0.55 8.47 9.31 1ohkA1 MET 52 HA 0.04 0.29 0.78 -0.75 4.52 4.87 1ohkA1 MET 52 HB2 0.12 -0.02 0.07 -0.04 2.15 2.27 1ohkA1 MET 52 HB3 0.15 0.02 -0.33 -0.04 2.03 1.83 1ohkA1 MET 52 HG2 0.14 0.08 -0.09 -0.04 2.63 2.72 1ohkA1 MET 52 HG3 0.16 0.02 -0.15 -0.04 2.56 2.55 1ohkA1 MET 52 HE3 0.33 0.00 -0.08 -0.04 2.10 2.32 1ohkA1 GLY 53 H 0.01 0.32 0.41 -0.55 8.43 8.63 1ohkA1 GLY 53 HA2 -0.01 0.27 0.72 -0.51 4.01 4.48 1ohkA1 GLY 53 HA3 0.00 -0.16 0.48 -0.51 4.01 3.82 1ohkA1 LYS 54 H 0.03 0.18 0.31 -0.55 8.42 8.39 1ohkA1 LYS 54 HA 0.04 0.17 0.50 -0.75 4.32 4.28 1ohkA1 LYS 54 HB2 0.07 0.03 0.14 -0.04 1.87 2.07 1ohkA1 LYS 54 HB3 0.08 -0.07 0.25 -0.04 1.79 2.01 1ohkA1 LYS 54 HG2 0.26 0.00 -0.32 -0.04 1.46 1.37 1ohkA1 LYS 54 HG3 0.41 0.04 -0.01 -0.04 1.46 1.86 1ohkA1 LYS 54 HD2 0.17 0.02 -0.06 -0.04 1.69 1.79 1ohkA1 LYS 54 HD3 0.34 0.06 -0.02 -0.04 1.68 2.01 1ohkA1 LYS 54 HE2 0.07 0.07 -0.01 -0.04 2.99 3.07 1ohkA1 LYS 54 HE3 0.09 -0.04 0.01 -0.04 2.99 3.00 1ohkA1 LYS 55 H 0.09 0.06 0.06 -0.55 8.42 8.08 1ohkA1 LYS 55 HA 0.22 0.16 0.36 -0.75 4.32 4.30 1ohkA1 LYS 55 HB2 0.05 -0.08 0.00 -0.04 1.87 1.80 1ohkA1 LYS 55 HB3 0.05 0.06 0.09 -0.04 1.79 1.95 1ohkA1 LYS 55 HG2 0.06 0.00 0.06 -0.04 1.46 1.55 1ohkA1 LYS 55 HG3 0.06 -0.08 0.12 -0.04 1.46 1.52 1ohkA1 LYS 55 HD2 0.02 0.05 0.04 -0.04 1.69 1.76 1ohkA1 LYS 55 HD3 0.02 -0.05 0.04 -0.04 1.68 1.65 1ohkA1 LYS 55 HE2 -0.00 0.03 0.04 -0.04 2.99 3.01 1ohkA1 LYS 55 HE3 -0.00 -0.06 0.03 -0.04 2.99 2.92 1ohkA1 THR 56 H 0.10 0.06 -0.59 -0.55 8.28 7.29 1ohkA1 THR 56 HA 0.04 0.15 0.57 -0.75 4.39 4.39 1ohkA1 THR 56 HB 0.08 0.00 -0.01 -0.04 4.32 4.36 1ohkA1 THR 56 HG23 0.07 0.05 -0.20 -0.04 1.22 1.10 1ohkA1 TRP 57 H 0.20 0.28 -0.03 -0.55 7.97 7.87 1ohkA1 TRP 57 HA -0.11 0.08 0.38 -0.75 4.62 4.21 1ohkA1 TRP 57 HB2 -0.16 -0.01 0.05 -0.04 3.23 3.07 1ohkA1 TRP 57 HB3 -0.31 0.07 0.21 -0.04 3.23 3.16 1ohkA1 TRP 57 HD1 -1.74 -0.05 -0.10 -0.04 7.22 5.29 1ohkA1 TRP 57 HE1 -0.45 -0.03 -0.15 -0.04 10.20 9.53 1ohkA1 TRP 57 HE3 -0.10 -0.03 -0.06 -0.04 7.59 7.36 1ohkA1 TRP 57 HZ2 -0.15 0.26 -0.36 -0.04 7.44 7.15 1ohkA1 TRP 57 HZ3 -0.11 -0.05 -0.02 -0.04 7.13 6.90 1ohkA1 TRP 57 HH2 -0.18 0.10 -0.60 -0.04 7.19 6.46 1ohkA1 PHE 58 H 0.17 0.23 -0.20 -0.55 8.34 7.99 1ohkA1 PHE 58 HA -0.16 0.13 0.40 -0.75 4.62 4.23 1ohkA1 PHE 58 HB2 0.07 -0.01 0.04 -0.04 3.15 3.21 1ohkA1 PHE 58 HB3 0.01 0.01 -0.01 -0.04 3.06 3.02 1ohkA1 PHE 58 HD2 0.05 0.02 -0.04 -0.04 7.28 7.27 1ohkA1 PHE 58 HE2 0.12 -0.03 -0.02 -0.04 7.38 7.42 1ohkA1 PHE 58 HZ 0.17 -0.04 -0.01 -0.04 7.32 7.40 1ohkA1 SER 59 H 0.04 0.16 -0.35 -0.55 8.46 7.76 1ohkA1 SER 59 HA -0.02 0.11 0.40 -0.75 4.49 4.22 1ohkA1 SER 59 HB2 -0.05 -0.08 -0.20 -0.04 3.95 3.57 1ohkA1 SER 59 HB3 -0.03 0.01 0.08 -0.04 3.93 3.95 1ohkA1 ILE 60 H -0.12 0.24 -0.26 -0.55 8.25 7.56 1ohkA1 ILE 60 HA -0.16 -0.01 0.55 -0.75 4.18 3.81 1ohkA1 ILE 60 HB -0.37 0.51 0.20 -0.04 1.89 2.18 1ohkA1 ILE 60 HG12 -0.12 -0.07 -0.01 -0.04 1.49 1.25 1ohkA1 ILE 60 HG13 -0.10 0.27 0.08 -0.04 1.21 1.42 1ohkA1 ILE 60 HG23 -0.32 -0.01 -0.27 -0.04 0.93 0.29 1ohkA1 ILE 60 HD13 -0.01 -0.05 -0.07 -0.04 0.88 0.71 1ohkA1 PRO 61 HA -0.12 0.02 0.33 -0.51 4.44 4.16 1ohkA1 PRO 61 HB2 -0.16 -0.10 0.02 -0.04 2.28 2.00 1ohkA1 PRO 61 HB3 -0.12 -0.03 0.05 -0.04 2.02 1.88 1ohkA1 PRO 61 HG2 -0.16 0.00 0.08 -0.04 2.03 1.91 1ohkA1 PRO 61 HG3 -0.12 0.06 0.11 -0.04 2.03 2.04 1ohkA1 PRO 61 HD2 -0.19 0.03 0.22 -0.04 3.68 3.70 1ohkA1 PRO 61 HD3 -0.13 0.44 0.32 -0.04 3.65 4.24 1ohkA1 GLU 62 H -0.11 0.12 0.15 -0.55 8.60 8.22 1ohkA1 GLU 62 HA -0.21 0.16 0.35 -0.75 4.29 3.84 1ohkA1 GLU 62 HB2 -0.06 -0.02 0.18 -0.04 2.09 2.14 1ohkA1 GLU 62 HB3 -0.06 -0.03 0.03 -0.04 1.99 1.88 1ohkA1 GLU 62 HG2 -0.05 0.07 0.07 -0.04 2.34 2.38 1ohkA1 GLU 62 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.28 1ohkA1 LYS 63 H -0.10 -0.02 -0.29 -0.55 8.42 7.46 1ohkA1 LYS 63 HA -0.06 0.04 0.35 -0.75 4.32 3.89 1ohkA1 LYS 63 HB2 -0.07 -0.02 0.05 -0.04 1.87 1.79 1ohkA1 LYS 63 HB3 -0.09 -0.09 -0.03 -0.04 1.79 1.53 1ohkA1 LYS 63 HG2 -0.08 0.08 -0.41 -0.04 1.46 1.01 1ohkA1 LYS 63 HG3 -0.06 -0.00 -0.06 -0.04 1.46 1.30 1ohkA1 LYS 63 HD2 -0.06 -0.01 -0.03 -0.04 1.69 1.54 1ohkA1 LYS 63 HD3 -0.08 -0.04 -0.03 -0.04 1.68 1.48 1ohkA1 LYS 63 HE2 -0.11 0.00 -0.05 -0.04 2.99 2.79 1ohkA1 LYS 63 HE3 -0.08 0.03 -0.09 -0.04 2.99 2.80 1ohkA1 ASN 64 H -0.15 0.27 -0.39 -0.55 8.53 7.72 1ohkA1 ASN 64 HA -0.08 0.19 0.73 -0.75 4.76 4.84 1ohkA1 ASN 64 HB2 -0.15 0.04 -0.07 -0.04 2.88 2.66 1ohkA1 ASN 64 HB3 -0.09 -0.06 0.10 -0.04 2.79 2.70 1ohkA1 ASN 64 HD21 -0.17 -0.05 -0.04 -0.04 7.03 6.74 1ohkA1 ASN 64 HD22 -0.19 0.03 -0.03 -0.04 7.74 7.51 1ohkA1 ARG 65 H -0.17 0.54 -0.62 -0.55 8.46 7.66 1ohkA1 ARG 65 HA -0.27 -0.05 0.67 -0.75 4.34 3.94 1ohkA1 ARG 65 HB2 -0.35 0.08 0.15 -0.04 1.90 1.74 1ohkA1 ARG 65 HB3 -0.78 -0.07 -0.08 -0.04 1.80 0.82 1ohkA1 ARG 65 HG2 -0.71 -0.10 -0.22 -0.04 1.67 0.59 1ohkA1 ARG 65 HG3 -0.48 0.35 -0.32 -0.04 1.67 1.18 1ohkA1 ARG 65 HD2 -2.89 -0.17 -0.10 -0.04 3.22 0.02 1ohkA1 ARG 65 HD3 -1.02 0.42 -0.05 -0.04 3.22 2.52 1ohkA1 PRO 66 HA 0.08 -0.07 0.30 -0.51 4.44 4.24 1ohkA1 PRO 66 HB2 0.06 0.01 0.04 -0.04 2.28 2.36 1ohkA1 PRO 66 HB3 0.05 0.12 0.05 -0.04 2.02 2.19 1ohkA1 PRO 66 HG2 0.08 -0.03 0.01 -0.04 2.03 2.05 1ohkA1 PRO 66 HG3 -0.07 0.06 0.16 -0.04 2.03 2.14 1ohkA1 PRO 66 HD2 0.02 0.04 0.28 -0.04 3.68 3.98 1ohkA1 PRO 66 HD3 0.04 0.00 0.28 -0.04 3.65 3.93 1ohkA1 LEU 67 H 0.10 -0.04 0.11 -0.55 8.37 8.00 1ohkA1 LEU 67 HA 0.01 0.10 0.47 -0.75 4.35 4.18 1ohkA1 LEU 67 HB2 0.14 -0.06 0.05 -0.04 1.64 1.72 1ohkA1 LEU 67 HB3 0.09 0.08 -0.10 -0.04 1.64 1.67 1ohkA1 LEU 67 HG 0.09 -0.06 0.05 -0.04 1.64 1.67 1ohkA1 LEU 67 HD13 0.22 -0.01 -0.07 -0.04 0.93 1.03 1ohkA1 LEU 67 HD23 0.02 0.07 0.01 -0.04 0.89 0.95 1ohkA1 LYS 68 H 0.02 0.06 0.16 -0.55 8.42 8.11 1ohkA1 LYS 68 HA 0.04 0.05 0.40 -0.75 4.32 4.06 1ohkA1 LYS 68 HB2 0.01 -0.02 0.05 -0.04 1.87 1.87 1ohkA1 LYS 68 HB3 0.00 0.04 0.13 -0.04 1.79 1.92 1ohkA1 LYS 68 HG2 0.00 -0.03 0.10 -0.04 1.46 1.50 1ohkA1 LYS 68 HG3 0.01 0.04 0.10 -0.04 1.46 1.57 1ohkA1 LYS 68 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 1ohkA1 LYS 68 HD3 -0.00 0.01 -0.06 -0.04 1.68 1.59 1ohkA1 LYS 68 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1ohkA1 LYS 68 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1ohkA1 GLY 69 H 0.05 0.10 0.16 -0.55 8.43 8.19 1ohkA1 GLY 69 HA2 0.03 -0.04 0.29 -0.51 4.01 3.77 1ohkA1 GLY 69 HA3 0.01 0.03 0.39 -0.51 4.01 3.93 1ohkA1 ARG 70 H 0.08 0.39 -0.02 -0.55 8.46 8.36 1ohkA1 ARG 70 HA 0.06 0.11 0.75 -0.75 4.34 4.51 1ohkA1 ARG 70 HB2 0.08 0.02 -0.31 -0.04 1.90 1.64 1ohkA1 ARG 70 HB3 0.11 -0.05 -0.35 -0.04 1.80 1.47 1ohkA1 ARG 70 HG2 0.03 0.01 -0.21 -0.04 1.67 1.46 1ohkA1 ARG 70 HG3 -0.01 0.15 -0.33 -0.04 1.67 1.45 1ohkA1 ARG 70 HD2 0.01 -0.13 -0.22 -0.04 3.22 2.84 1ohkA1 ARG 70 HD3 -0.16 -0.07 -0.47 -0.04 3.22 2.48 1ohkA1 ILE 71 H 0.08 0.78 0.35 -0.55 8.25 8.91 1ohkA1 ILE 71 HA -0.03 0.06 0.55 -0.75 4.18 4.00 1ohkA1 ILE 71 HB 0.14 -0.09 0.09 -0.04 1.89 1.98 1ohkA1 ILE 71 HG12 0.06 0.12 -0.07 -0.04 1.49 1.55 1ohkA1 ILE 71 HG13 0.08 -0.02 -0.05 -0.04 1.21 1.18 1ohkA1 ILE 71 HG23 0.23 0.01 -0.09 -0.04 0.93 1.03 1ohkA1 ILE 71 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 1ohkA1 ASN 72 H 1.10 0.13 0.23 -0.55 8.53 9.44 1ohkA1 ASN 72 HA 0.21 0.16 0.74 -0.75 4.76 5.12 1ohkA1 ASN 72 HB2 -0.03 -0.02 0.27 -0.04 2.88 3.06 1ohkA1 ASN 72 HB3 0.17 -0.04 0.04 -0.04 2.79 2.92 1ohkA1 ASN 72 HD21 0.20 0.27 -0.11 -0.04 7.03 7.35 1ohkA1 ASN 72 HD22 0.35 -0.15 -0.06 -0.04 7.74 7.84 1ohkA1 LEU 73 H 0.12 0.65 0.36 -0.55 8.37 8.96 1ohkA1 LEU 73 HA 0.05 0.08 0.90 -0.75 4.35 4.62 1ohkA1 LEU 73 HB2 0.27 0.06 -0.33 -0.04 1.64 1.61 1ohkA1 LEU 73 HB3 0.11 0.09 -0.06 -0.04 1.64 1.74 1ohkA1 LEU 73 HG 0.13 -0.04 -0.26 -0.04 1.64 1.44 1ohkA1 LEU 73 HD13 -0.07 0.00 -0.15 -0.04 0.93 0.68 1ohkA1 LEU 73 HD23 0.02 -0.01 -0.41 -0.04 0.89 0.45 1ohkA1 VAL 74 H -0.10 0.77 0.33 -0.55 8.24 8.70 1ohkA1 VAL 74 HA -0.09 0.39 1.16 -0.75 4.13 4.84 1ohkA1 VAL 74 HB -0.36 0.06 0.14 -0.04 2.12 1.92 1ohkA1 VAL 74 HG13 -0.23 -0.04 -0.32 -0.04 0.97 0.34 1ohkA1 VAL 74 HG23 -0.71 0.00 -0.13 -0.04 0.95 0.07 1ohkA1 LEU 75 H -0.05 0.58 0.42 -0.55 8.37 8.77 1ohkA1 LEU 75 HA -0.03 0.42 0.90 -0.75 4.35 4.89 1ohkA1 LEU 75 HB2 -0.02 -0.11 0.08 -0.04 1.64 1.55 1ohkA1 LEU 75 HB3 -0.02 -0.04 -0.10 -0.04 1.64 1.44 1ohkA1 LEU 75 HG -0.01 0.02 -0.30 -0.04 1.64 1.30 1ohkA1 LEU 75 HD13 -0.01 -0.02 -0.20 -0.04 0.93 0.66 1ohkA1 LEU 75 HD23 -0.02 0.15 -0.27 -0.04 0.89 0.71 1ohkA1 SER 76 H -0.02 0.57 0.22 -0.55 8.46 8.68 1ohkA1 SER 76 HA -0.00 0.02 0.77 -0.75 4.49 4.52 1ohkA1 SER 76 HB2 -0.02 0.12 -0.12 -0.04 3.95 3.88 1ohkA1 SER 76 HB3 0.01 -0.23 0.05 -0.04 3.93 3.71 1ohkA1 ARG 77 H 0.01 0.10 0.20 -0.55 8.46 8.21 1ohkA1 ARG 77 HA -0.00 0.25 0.80 -0.75 4.34 4.63 1ohkA1 ARG 77 HB2 0.00 -0.01 0.12 -0.04 1.90 1.98 1ohkA1 ARG 77 HB3 0.00 0.07 0.23 -0.04 1.80 2.06 1ohkA1 ARG 77 HG2 -0.00 0.07 -0.10 -0.04 1.67 1.60 1ohkA1 ARG 77 HG3 0.00 -0.07 0.03 -0.04 1.67 1.59 1ohkA1 ARG 77 HD2 0.00 -0.01 0.06 -0.04 3.22 3.23 1ohkA1 ARG 77 HD3 -0.00 0.05 0.09 -0.04 3.22 3.31 1ohkA1 GLU 78 H 0.01 -0.16 -0.01 -0.55 8.60 7.90 1ohkA1 GLU 78 HA 0.01 0.33 1.11 -0.75 4.29 4.98 1ohkA1 GLU 78 HB2 0.02 -0.14 0.01 -0.04 2.09 1.93 1ohkA1 GLU 78 HB3 0.02 0.00 -0.08 -0.04 1.99 1.89 1ohkA1 GLU 78 HG2 0.01 0.03 -0.01 -0.04 2.34 2.32 1ohkA1 GLU 78 HG3 0.01 0.07 0.05 -0.04 2.34 2.43 1ohkA1 LEU 79 H 0.01 -0.16 -0.02 -0.55 8.37 7.65 1ohkA1 LEU 79 HA 0.02 0.10 0.51 -0.75 4.35 4.22 1ohkA1 LEU 79 HB2 -0.02 0.07 -0.09 -0.04 1.64 1.57 1ohkA1 LEU 79 HB3 0.01 0.09 0.15 -0.04 1.64 1.85 1ohkA1 LEU 79 HG 0.03 -0.23 0.04 -0.04 1.64 1.44 1ohkA1 LEU 79 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.83 1ohkA1 LEU 79 HD23 0.10 0.02 -0.01 -0.04 0.89 0.97 1ohkA1 LYS 80 H -0.00 -0.06 0.19 -0.55 8.42 8.00 1ohkA1 LYS 80 HA -0.00 0.29 0.95 -0.75 4.32 4.80 1ohkA1 LYS 80 HB2 0.00 -0.05 0.03 -0.04 1.87 1.81 1ohkA1 LYS 80 HB3 -0.00 0.01 -0.08 -0.04 1.79 1.68 1ohkA1 LYS 80 HG2 0.00 -0.01 -0.01 -0.04 1.46 1.40 1ohkA1 LYS 80 HG3 0.00 0.11 -0.14 -0.04 1.46 1.39 1ohkA1 LYS 80 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 1ohkA1 LYS 80 HD3 0.00 -0.00 -0.05 -0.04 1.68 1.59 1ohkA1 LYS 80 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.90 1ohkA1 LYS 80 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 1ohkA1 GLU 81 H -0.01 -0.17 0.21 -0.55 8.60 8.08 1ohkA1 GLU 81 HA -0.02 0.20 0.60 -0.75 4.29 4.31 1ohkA1 GLU 81 HB2 -0.01 -0.08 -0.02 -0.04 2.09 1.94 1ohkA1 GLU 81 HB3 -0.03 0.17 0.01 -0.04 1.99 2.11 1ohkA1 GLU 81 HG2 -0.01 0.05 -0.06 -0.04 2.34 2.29 1ohkA1 GLU 81 HG3 -0.00 -0.08 -0.04 -0.04 2.34 2.17 1ohkA1 PRO 82 HA -0.15 0.03 0.43 -0.51 4.44 4.24 1ohkA1 PRO 82 HB2 -0.26 0.21 -0.31 -0.04 2.28 1.88 1ohkA1 PRO 82 HB3 -0.16 -0.08 -0.36 -0.04 2.02 1.39 1ohkA1 PRO 82 HG2 -0.14 0.15 -0.12 -0.04 2.03 1.89 1ohkA1 PRO 82 HG3 -0.08 -0.02 -0.09 -0.04 2.03 1.79 1ohkA1 PRO 82 HD2 -0.06 0.11 0.13 -0.04 3.68 3.81 1ohkA1 PRO 82 HD3 -0.04 0.14 0.13 -0.04 3.65 3.83 1ohkA1 PRO 83 HA -0.01 -0.01 0.35 -0.51 4.44 4.27 1ohkA1 PRO 83 HB2 -0.86 0.06 -0.12 -0.04 2.28 1.32 1ohkA1 PRO 83 HB3 -0.10 0.04 0.04 -0.04 2.02 1.95 1ohkA1 PRO 83 HG2 -0.98 0.03 0.01 -0.04 2.03 1.04 1ohkA1 PRO 83 HG3 -0.29 -0.01 0.05 -0.04 2.03 1.74 1ohkA1 PRO 83 HD2 -0.43 0.11 0.11 -0.04 3.68 3.43 1ohkA1 PRO 83 HD3 -0.20 0.11 0.15 -0.04 3.65 3.67 1ohkA1 GLN 84 H 0.10 0.04 0.15 -0.55 8.47 8.22 1ohkA1 GLN 84 HA 0.01 0.12 0.37 -0.75 4.36 4.11 1ohkA1 GLN 84 HB2 0.06 -0.02 0.11 -0.04 2.15 2.27 1ohkA1 GLN 84 HB3 0.13 -0.01 0.09 -0.04 2.02 2.19 1ohkA1 GLN 84 HG2 0.06 0.09 -0.31 -0.04 2.40 2.19 1ohkA1 GLN 84 HG3 0.03 -0.01 -0.01 -0.04 2.39 2.36 1ohkA1 GLN 84 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.93 1ohkA1 GLN 84 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.66 1ohkA1 GLY 85 H 0.01 0.22 0.12 -0.55 8.43 8.23 1ohkA1 GLY 85 HA2 0.04 0.01 0.30 -0.51 4.01 3.85 1ohkA1 GLY 85 HA3 0.17 0.20 0.54 -0.51 4.01 4.41 1ohkA1 ALA 86 H -0.06 0.18 -0.40 -0.55 8.40 7.57 1ohkA1 ALA 86 HA -0.41 0.02 0.42 -0.75 4.34 3.61 1ohkA1 ALA 86 HB3 -1.63 0.09 -0.01 -0.04 1.41 -0.19 1ohkA1 HIS 87 H -0.37 0.21 0.28 -0.55 8.41 7.99 1ohkA1 HIS 87 HA -0.32 0.08 0.63 -0.75 4.63 4.26 1ohkA1 HIS 87 HB2 -0.13 0.16 0.14 -0.04 3.26 3.40 1ohkA1 HIS 87 HB3 -0.48 -0.03 0.07 -0.04 3.20 2.71 1ohkA1 HIS 87 HD2 -0.11 -0.02 0.01 -0.04 6.97 6.81 1ohkA1 HIS 87 HE1 0.06 0.21 0.13 -0.04 7.75 8.10 1ohkA1 PHE 88 H -0.09 0.28 0.28 -0.55 8.34 8.26 1ohkA1 PHE 88 HA -0.04 0.30 0.89 -0.75 4.62 5.02 1ohkA1 PHE 88 HB2 -0.03 -0.10 -0.19 -0.04 3.15 2.79 1ohkA1 PHE 88 HB3 -0.03 0.03 0.03 -0.04 3.06 3.05 1ohkA1 PHE 88 HD2 0.01 -0.04 -0.07 -0.04 7.28 7.14 1ohkA1 PHE 88 HE2 -0.01 -0.03 -0.05 -0.04 7.38 7.25 1ohkA1 PHE 88 HZ -0.02 -0.02 -0.05 -0.04 7.32 7.19 1ohkA1 LEU 89 H 0.16 0.36 0.22 -0.55 8.37 8.56 1ohkA1 LEU 89 HA -0.05 0.32 0.85 -0.75 4.35 4.72 1ohkA1 LEU 89 HB2 -0.07 -0.04 -0.17 -0.04 1.64 1.31 1ohkA1 LEU 89 HB3 -0.01 0.03 -0.05 -0.04 1.64 1.57 1ohkA1 LEU 89 HG -0.02 -0.04 -0.38 -0.04 1.64 1.16 1ohkA1 LEU 89 HD13 -0.07 0.09 -0.08 -0.04 0.93 0.83 1ohkA1 LEU 89 HD23 -0.02 0.01 -0.45 -0.04 0.89 0.39 1ohkA1 SER 90 H -0.02 0.66 0.28 -0.55 8.46 8.84 1ohkA1 SER 90 HA -0.00 0.08 0.60 -0.75 4.49 4.41 1ohkA1 SER 90 HB2 -0.00 0.03 -0.26 -0.04 3.95 3.67 1ohkA1 SER 90 HB3 -0.02 -0.08 -0.09 -0.04 3.93 3.70 1ohkA1 ARG 91 H -0.01 0.20 0.11 -0.55 8.46 8.21 1ohkA1 ARG 91 HA -0.01 0.28 0.49 -0.75 4.34 4.35 1ohkA1 ARG 91 HB2 -0.00 -0.03 0.03 -0.04 1.90 1.86 1ohkA1 ARG 91 HB3 -0.00 -0.00 0.16 -0.04 1.80 1.91 1ohkA1 ARG 91 HG2 -0.00 -0.04 0.06 -0.04 1.67 1.65 1ohkA1 ARG 91 HG3 -0.00 0.02 0.04 -0.04 1.67 1.68 1ohkA1 ARG 91 HD2 -0.00 0.02 0.03 -0.04 3.22 3.22 1ohkA1 ARG 91 HD3 -0.01 0.07 0.09 -0.04 3.22 3.34 1ohkA1 SER 92 H -0.01 0.17 -0.32 -0.55 8.46 7.74 1ohkA1 SER 92 HA -0.01 0.11 0.41 -0.75 4.49 4.24 1ohkA1 SER 92 HB2 -0.00 0.07 0.14 -0.04 3.95 4.12 1ohkA1 SER 92 HB3 -0.00 0.11 -0.49 -0.04 3.93 3.51 1ohkA1 LEU 93 H -0.02 0.23 0.08 -0.55 8.37 8.11 1ohkA1 LEU 93 HA -0.03 0.07 0.31 -0.75 4.35 3.95 1ohkA1 LEU 93 HB2 -0.04 -0.02 0.05 -0.04 1.64 1.59 1ohkA1 LEU 93 HB3 -0.05 0.04 0.02 -0.04 1.64 1.60 1ohkA1 LEU 93 HG -0.16 0.06 -0.25 -0.04 1.64 1.25 1ohkA1 LEU 93 HD13 -0.07 -0.00 -0.04 -0.04 0.93 0.78 1ohkA1 LEU 93 HD23 -0.15 0.04 -0.18 -0.04 0.89 0.55 1ohkA1 ASP 94 H 0.00 0.06 -0.26 -0.55 8.40 7.66 1ohkA1 ASP 94 HA 0.06 0.20 0.46 -0.75 4.63 4.60 1ohkA1 ASP 94 HB2 0.02 -0.04 0.03 -0.04 2.71 2.67 1ohkA1 ASP 94 HB3 0.04 0.08 0.01 -0.04 2.70 2.79 1ohkA1 ASP 95 H -0.00 0.12 -0.20 -0.55 8.40 7.77 1ohkA1 ASP 95 HA -0.01 0.12 0.43 -0.75 4.63 4.41 1ohkA1 ASP 95 HB2 -0.02 0.04 0.07 -0.04 2.71 2.75 1ohkA1 ASP 95 HB3 -0.01 0.02 0.04 -0.04 2.70 2.71 1ohkA1 ALA 96 H -0.02 0.32 -0.19 -0.55 8.40 7.96 1ohkA1 ALA 96 HA -0.06 0.05 0.34 -0.75 4.34 3.91 1ohkA1 ALA 96 HB3 -0.02 0.03 -0.05 -0.04 1.41 1.33 1ohkA1 LEU 97 H -0.01 0.38 -0.27 -0.55 8.37 7.91 1ohkA1 LEU 97 HA -0.02 0.07 0.46 -0.75 4.35 4.10 1ohkA1 LEU 97 HB2 0.04 0.09 0.05 -0.04 1.64 1.78 1ohkA1 LEU 97 HB3 0.03 0.03 0.04 -0.04 1.64 1.70 1ohkA1 LEU 97 HG -0.01 0.08 0.06 -0.04 1.64 1.73 1ohkA1 LEU 97 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.94 1ohkA1 LEU 97 HD23 0.00 -0.00 -0.08 -0.04 0.89 0.76 1ohkA1 LYS 98 H -0.02 0.20 -0.19 -0.55 8.42 7.87 1ohkA1 LYS 98 HA -0.02 0.07 0.31 -0.75 4.32 3.94 1ohkA1 LYS 98 HB2 -0.02 -0.05 0.15 -0.04 1.87 1.91 1ohkA1 LYS 98 HB3 -0.03 0.00 -0.12 -0.04 1.79 1.61 1ohkA1 LYS 98 HG2 -0.01 0.02 0.04 -0.04 1.46 1.47 1ohkA1 LYS 98 HG3 -0.00 0.03 0.00 -0.04 1.46 1.45 1ohkA1 LYS 98 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.61 1ohkA1 LYS 98 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.61 1ohkA1 LYS 98 HE2 -0.00 -0.00 -0.07 -0.04 2.99 2.88 1ohkA1 LYS 98 HE3 -0.00 -0.03 -0.11 -0.04 2.99 2.81 1ohkA1 LEU 99 H -0.07 0.52 -0.27 -0.55 8.37 8.00 1ohkA1 LEU 99 HA -0.11 -0.04 0.40 -0.75 4.35 3.85 1ohkA1 LEU 99 HB2 -0.13 0.11 0.15 -0.04 1.64 1.73 1ohkA1 LEU 99 HB3 -0.19 0.28 0.09 -0.04 1.64 1.78 1ohkA1 LEU 99 HG -0.33 -0.06 0.00 -0.04 1.64 1.21 1ohkA1 LEU 99 HD13 -0.14 -0.02 0.01 -0.04 0.93 0.73 1ohkA1 LEU 99 HD23 -0.84 -0.01 -0.11 -0.04 0.89 -0.11 1ohkA1 THR 100 H -0.09 0.26 -0.32 -0.55 8.28 7.59 1ohkA1 THR 100 HA -0.09 -0.01 0.27 -0.75 4.39 3.80 1ohkA1 THR 100 HB -0.04 0.23 0.16 -0.04 4.32 4.64 1ohkA1 THR 100 HG23 -0.03 0.02 -0.19 -0.04 1.22 0.98 1ohkA1 GLU 101 H -0.04 0.32 -0.27 -0.55 8.60 8.06 1ohkA1 GLU 101 HA -0.02 0.04 0.26 -0.75 4.29 3.80 1ohkA1 GLU 101 HB2 -0.02 0.04 0.16 -0.04 2.09 2.22 1ohkA1 GLU 101 HB3 -0.02 -0.08 -0.08 -0.04 1.99 1.77 1ohkA1 GLU 101 HG2 -0.01 -0.02 0.00 -0.04 2.34 2.27 1ohkA1 GLU 101 HG3 -0.01 -0.08 0.00 -0.04 2.34 2.21 1ohkA1 GLN 102 H -0.05 0.17 -0.32 -0.55 8.47 7.73 1ohkA1 GLN 102 HA -0.03 -0.02 0.32 -0.75 4.36 3.87 1ohkA1 GLN 102 HB2 -0.05 -0.03 0.14 -0.04 2.15 2.17 1ohkA1 GLN 102 HB3 -0.06 -0.05 0.10 -0.04 2.02 1.97 1ohkA1 GLN 102 HG2 -0.02 -0.07 0.07 -0.04 2.40 2.33 1ohkA1 GLN 102 HG3 -0.02 0.00 0.19 -0.04 2.39 2.52 1ohkA1 GLN 102 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.90 1ohkA1 GLN 102 HE22 -0.01 -0.05 0.03 -0.04 7.69 7.62 1ohkA1 PRO 103 HA -0.01 0.12 0.70 -0.51 4.44 4.75 1ohkA1 PRO 103 HB2 -0.00 -0.01 0.10 -0.04 2.28 2.32 1ohkA1 PRO 103 HB3 -0.00 0.04 0.13 -0.04 2.02 2.15 1ohkA1 PRO 103 HG2 -0.01 -0.00 0.14 -0.04 2.03 2.12 1ohkA1 PRO 103 HG3 -0.01 0.04 0.11 -0.04 2.03 2.13 1ohkA1 PRO 103 HD2 -0.02 0.07 0.24 -0.04 3.68 3.93 1ohkA1 PRO 103 HD3 -0.01 0.22 0.10 -0.04 3.65 3.91 1ohkA1 GLU 104 H -0.01 0.09 -0.05 -0.55 8.60 8.08 1ohkA1 GLU 104 HA 0.01 0.19 0.86 -0.75 4.29 4.59 1ohkA1 GLU 104 HB2 0.03 0.03 0.08 -0.04 2.09 2.18 1ohkA1 GLU 104 HB3 0.02 -0.02 0.04 -0.04 1.99 1.98 1ohkA1 GLU 104 HG2 0.02 0.11 -0.12 -0.04 2.34 2.31 1ohkA1 GLU 104 HG3 0.09 0.01 -0.03 -0.04 2.34 2.37 1ohkA1 LEU 105 H -0.04 0.18 -0.06 -0.55 8.37 7.91 1ohkA1 LEU 105 HA -0.02 -0.03 0.51 -0.75 4.35 4.06 1ohkA1 LEU 105 HB2 -0.11 0.40 0.15 -0.04 1.64 2.04 1ohkA1 LEU 105 HB3 -0.10 -0.08 0.11 -0.04 1.64 1.53 1ohkA1 LEU 105 HG -0.22 -0.08 -0.07 -0.04 1.64 1.23 1ohkA1 LEU 105 HD13 -0.56 -0.03 -0.20 -0.04 0.93 0.11 1ohkA1 LEU 105 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.80 1ohkA1 ALA 106 H -0.02 0.09 -0.50 -0.55 8.40 7.42 1ohkA1 ALA 106 HA -0.02 0.15 0.38 -0.75 4.34 4.11 1ohkA1 ALA 106 HB3 -0.01 0.05 -0.04 -0.04 1.41 1.37 1ohkA1 ASN 107 H -0.00 0.12 -0.03 -0.55 8.53 8.08 1ohkA1 ASN 107 HA -0.00 0.11 0.52 -0.75 4.76 4.63 1ohkA1 ASN 107 HB2 0.00 -0.01 0.01 -0.04 2.88 2.83 1ohkA1 ASN 107 HB3 0.00 0.00 -0.05 -0.04 2.79 2.71 1ohkA1 ASN 107 HD21 -0.00 -0.04 0.04 -0.04 7.03 6.99 1ohkA1 ASN 107 HD22 0.00 -0.00 0.04 -0.04 7.74 7.74 1ohkA1 LYS 108 H -0.00 0.10 -0.35 -0.55 8.42 7.62 1ohkA1 LYS 108 HA 0.00 0.11 0.51 -0.75 4.32 4.19 1ohkA1 LYS 108 HB2 0.01 0.08 0.10 -0.04 1.87 2.01 1ohkA1 LYS 108 HB3 0.01 -0.09 0.01 -0.04 1.79 1.68 1ohkA1 LYS 108 HG2 0.01 0.03 0.01 -0.04 1.46 1.47 1ohkA1 LYS 108 HG3 0.01 -0.01 0.04 -0.04 1.46 1.45 1ohkA1 LYS 108 HD2 0.02 0.06 -0.01 -0.04 1.69 1.72 1ohkA1 LYS 108 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.60 1ohkA1 LYS 108 HE2 0.01 -0.06 -0.00 -0.04 2.99 2.90 1ohkA1 LYS 108 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 1ohkA1 VAL 109 H -0.00 0.47 -0.03 -0.55 8.24 8.12 1ohkA1 VAL 109 HA 0.01 -0.03 0.38 -0.75 4.13 3.74 1ohkA1 VAL 109 HB -0.01 0.47 0.27 -0.04 2.12 2.80 1ohkA1 VAL 109 HG13 -0.01 -0.05 -0.17 -0.04 0.97 0.70 1ohkA1 VAL 109 HG23 -0.01 -0.10 0.02 -0.04 0.95 0.82 1ohkA1 ASP 110 H 0.02 0.46 0.31 -0.55 8.40 8.65 1ohkA1 ASP 110 HA 0.00 0.15 0.75 -0.75 4.63 4.78 1ohkA1 ASP 110 HB2 0.02 0.03 -0.17 -0.04 2.71 2.54 1ohkA1 ASP 110 HB3 0.03 0.06 -0.11 -0.04 2.70 2.65 1ohkA1 MET 111 H 0.05 0.16 0.25 -0.55 8.47 8.38 1ohkA1 MET 111 HA -0.06 0.17 0.86 -0.75 4.52 4.74 1ohkA1 MET 111 HB2 0.06 0.03 -0.00 -0.04 2.15 2.19 1ohkA1 MET 111 HB3 -0.29 0.05 0.05 -0.04 2.03 1.80 1ohkA1 MET 111 HG2 -0.08 -0.13 0.10 -0.04 2.63 2.48 1ohkA1 MET 111 HG3 -0.01 0.01 -0.41 -0.04 2.56 2.11 1ohkA1 MET 111 HE3 0.03 -0.02 0.05 -0.04 2.10 2.12 1ohkA1 VAL 112 H -0.19 0.33 0.11 -0.55 8.24 7.93 1ohkA1 VAL 112 HA 0.04 0.38 1.17 -0.75 4.13 4.96 1ohkA1 VAL 112 HB -0.01 0.04 -0.16 -0.04 2.12 1.95 1ohkA1 VAL 112 HG13 -0.06 0.01 -0.12 -0.04 0.97 0.76 1ohkA1 VAL 112 HG23 -0.01 -0.03 -0.18 -0.04 0.95 0.69 1ohkA1 TRP 113 H 0.21 0.73 0.47 -0.55 7.97 8.83 1ohkA1 TRP 113 HA 0.01 0.26 0.98 -0.75 4.62 5.11 1ohkA1 TRP 113 HB2 -0.04 0.08 0.18 -0.04 3.23 3.40 1ohkA1 TRP 113 HB3 -0.05 -0.07 -0.07 -0.04 3.23 3.00 1ohkA1 TRP 113 HD1 -0.09 0.07 -0.14 -0.04 7.22 7.02 1ohkA1 TRP 113 HE1 -0.16 0.14 -0.08 -0.04 10.20 10.06 1ohkA1 TRP 113 HE3 -0.08 -0.05 -0.29 -0.04 7.59 7.12 1ohkA1 TRP 113 HZ2 -0.46 0.07 -0.07 -0.04 7.44 6.94 1ohkA1 TRP 113 HZ3 -0.32 0.04 -0.20 -0.04 7.13 6.61 1ohkA1 TRP 113 HH2 -2.25 -0.03 -0.07 -0.04 7.19 4.80 1ohkA1 ILE 114 H 0.35 0.55 0.28 -0.55 8.25 8.89 1ohkA1 ILE 114 HA 0.21 0.15 1.08 -0.75 4.18 4.87 1ohkA1 ILE 114 HB 0.35 -0.02 0.24 -0.04 1.89 2.42 1ohkA1 ILE 114 HG12 0.11 0.01 -0.25 -0.04 1.49 1.31 1ohkA1 ILE 114 HG13 0.10 0.21 -0.06 -0.04 1.21 1.42 1ohkA1 ILE 114 HG23 0.16 -0.01 -0.12 -0.04 0.93 0.92 1ohkA1 ILE 114 HD13 0.06 -0.03 -0.08 -0.04 0.88 0.79 1ohkA1 VAL 115 H 0.24 0.51 0.32 -0.55 8.24 8.76 1ohkA1 VAL 115 HA 0.45 0.24 0.62 -0.75 4.13 4.68 1ohkA1 VAL 115 HB 0.39 -0.00 0.06 -0.04 2.12 2.53 1ohkA1 VAL 115 HG13 0.24 0.04 -0.11 -0.04 0.97 1.10 1ohkA1 VAL 115 HG23 0.17 0.14 0.05 -0.04 0.95 1.27 1ohkA1 GLY 116 H 0.02 0.10 0.11 -0.55 8.43 8.11 1ohkA1 GLY 116 HA2 -1.23 0.05 0.32 -0.51 4.01 2.64 1ohkA1 GLY 116 HA3 -0.51 0.20 0.88 -0.51 4.01 4.06 1ohkA1 GLY 117 H -0.10 -0.10 0.11 -0.55 8.43 7.79 1ohkA1 GLY 117 HA2 -0.18 0.30 0.35 -0.51 4.01 3.97 1ohkA1 GLY 117 HA3 -0.08 -0.04 0.41 -0.51 4.01 3.80 1ohkA1 SER 118 H -0.03 0.14 0.17 -0.55 8.46 8.20 1ohkA1 SER 118 HA 0.03 0.22 0.48 -0.75 4.49 4.46 1ohkA1 SER 118 HB2 0.01 -0.08 0.19 -0.04 3.95 4.04 1ohkA1 SER 118 HB3 0.02 0.10 0.02 -0.04 3.93 4.03 1ohkA1 SER 119 H -0.03 0.09 0.08 -0.55 8.46 8.05 1ohkA1 SER 119 HA -0.02 0.20 0.67 -0.75 4.49 4.60 1ohkA1 SER 119 HB2 -0.02 -0.03 0.07 -0.04 3.95 3.94 1ohkA1 SER 119 HB3 -0.01 0.11 0.09 -0.04 3.93 4.08 1ohkA1 VAL 120 H -0.11 -0.01 -0.54 -0.55 8.24 7.03 1ohkA1 VAL 120 HA -0.05 0.08 0.29 -0.75 4.13 3.70 1ohkA1 VAL 120 HB -0.23 0.01 -0.17 -0.04 2.12 1.68 1ohkA1 VAL 120 HG13 -0.03 0.04 -0.18 -0.04 0.97 0.77 1ohkA1 VAL 120 HG23 -0.06 -0.01 -0.23 -0.04 0.95 0.61 1ohkA1 TYR 121 H -0.23 0.61 0.01 -0.55 8.29 8.14 1ohkA1 TYR 121 HA 0.05 0.04 0.40 -0.75 4.56 4.30 1ohkA1 TYR 121 HB2 -0.17 0.05 0.12 -0.04 3.06 3.02 1ohkA1 TYR 121 HB3 -0.03 0.01 0.03 -0.04 2.98 2.95 1ohkA1 TYR 121 HD2 0.16 -0.03 -0.09 -0.04 7.15 7.15 1ohkA1 TYR 121 HE2 0.27 0.08 -0.25 -0.04 6.85 6.91 1ohkA1 LYS 122 H 0.01 0.40 -0.34 -0.55 8.42 7.93 1ohkA1 LYS 122 HA -0.01 0.02 0.29 -0.75 4.32 3.88 1ohkA1 LYS 122 HB2 -0.02 0.17 0.29 -0.04 1.87 2.27 1ohkA1 LYS 122 HB3 -0.01 0.15 0.15 -0.04 1.79 2.04 1ohkA1 LYS 122 HG2 -0.01 -0.08 0.01 -0.04 1.46 1.34 1ohkA1 LYS 122 HG3 -0.00 0.01 -0.01 -0.04 1.46 1.42 1ohkA1 LYS 122 HD2 -0.02 0.04 0.04 -0.04 1.69 1.70 1ohkA1 LYS 122 HD3 -0.05 -0.04 0.00 -0.04 1.68 1.56 1ohkA1 LYS 122 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 1ohkA1 LYS 122 HE3 -0.00 0.03 0.00 -0.04 2.99 2.97 1ohkA1 GLU 123 H -0.01 0.23 -0.13 -0.55 8.60 8.15 1ohkA1 GLU 123 HA 0.00 0.07 0.26 -0.75 4.29 3.87 1ohkA1 GLU 123 HB2 -0.03 -0.04 0.14 -0.04 2.09 2.12 1ohkA1 GLU 123 HB3 -0.06 0.04 -0.07 -0.04 1.99 1.86 1ohkA1 GLU 123 HG2 -0.00 0.07 0.02 -0.04 2.34 2.39 1ohkA1 GLU 123 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 1ohkA1 ALA 124 H 0.01 0.41 -0.17 -0.55 8.40 8.10 1ohkA1 ALA 124 HA -0.11 -0.04 0.15 -0.75 4.34 3.58 1ohkA1 ALA 124 HB3 0.11 0.04 0.07 -0.04 1.41 1.59 1ohkA1 MET 125 H 0.09 0.30 -0.05 -0.55 8.47 8.27 1ohkA1 MET 125 HA 0.15 0.02 0.30 -0.75 4.52 4.24 1ohkA1 MET 125 HB2 0.08 0.02 0.00 -0.04 2.15 2.20 1ohkA1 MET 125 HB3 0.15 -0.04 -0.05 -0.04 2.03 2.05 1ohkA1 MET 125 HG2 0.13 -0.05 -0.06 -0.04 2.63 2.61 1ohkA1 MET 125 HG3 0.10 0.26 0.02 -0.04 2.56 2.89 1ohkA1 MET 125 HE3 -0.18 0.02 -0.19 -0.04 2.10 1.71 1ohkA1 ASN 126 H 0.07 0.21 -0.31 -0.55 8.53 7.95 1ohkA1 ASN 126 HA 0.06 0.02 0.42 -0.75 4.76 4.51 1ohkA1 ASN 126 HB2 0.04 0.20 0.11 -0.04 2.88 3.20 1ohkA1 ASN 126 HB3 0.05 -0.08 0.16 -0.04 2.79 2.87 1ohkA1 ASN 126 HD21 0.03 -0.06 -0.02 -0.04 7.03 6.93 1ohkA1 ASN 126 HD22 0.02 0.05 0.03 -0.04 7.74 7.80 1ohkA1 HIS 127 H 0.15 0.52 -0.95 -0.55 8.41 7.59 1ohkA1 HIS 127 HA 0.01 0.03 0.61 -0.75 4.63 4.53 1ohkA1 HIS 127 HB2 0.03 0.69 0.05 -0.04 3.26 3.99 1ohkA1 HIS 127 HB3 0.02 -0.11 -0.15 -0.04 3.20 2.91 1ohkA1 HIS 127 HD2 0.01 -0.03 -0.12 -0.04 6.97 6.80 1ohkA1 HIS 127 HE1 0.00 -0.10 -0.06 -0.04 7.75 7.54 1ohkA1 PRO 128 HA -0.03 0.08 0.64 -0.51 4.44 4.62 1ohkA1 PRO 128 HB2 -0.05 -0.02 0.08 -0.04 2.28 2.25 1ohkA1 PRO 128 HB3 -0.04 0.05 0.09 -0.04 2.02 2.08 1ohkA1 PRO 128 HG2 -0.13 0.01 0.27 -0.04 2.03 2.14 1ohkA1 PRO 128 HG3 -0.10 0.01 0.12 -0.04 2.03 2.01 1ohkA1 PRO 128 HD2 -0.41 0.08 0.16 -0.04 3.68 3.47 1ohkA1 PRO 128 HD3 -0.11 0.15 0.18 -0.04 3.65 3.83 1ohkA1 GLY 129 H -0.04 0.13 0.17 -0.55 8.43 8.15 1ohkA1 GLY 129 HA2 -0.01 0.01 0.28 -0.51 4.01 3.78 1ohkA1 GLY 129 HA3 0.01 0.20 0.52 -0.51 4.01 4.23 1ohkA1 HIS 130 H 0.10 0.17 0.15 -0.55 8.41 8.28 1ohkA1 HIS 130 HA 0.02 0.20 0.65 -0.75 4.63 4.74 1ohkA1 HIS 130 HB2 0.01 -0.02 0.18 -0.04 3.26 3.39 1ohkA1 HIS 130 HB3 0.01 -0.02 0.21 -0.04 3.20 3.36 1ohkA1 HIS 130 HD2 0.03 -0.00 -0.29 -0.04 6.97 6.66 1ohkA1 HIS 130 HE1 0.02 -0.03 -0.04 -0.04 7.75 7.66 1ohkA1 LEU 131 H -0.15 0.58 0.54 -0.55 8.37 8.80 1ohkA1 LEU 131 HA 0.09 0.36 1.02 -0.75 4.35 5.06 1ohkA1 LEU 131 HB2 0.06 0.09 -0.03 -0.04 1.64 1.72 1ohkA1 LEU 131 HB3 0.16 -0.09 -0.10 -0.04 1.64 1.58 1ohkA1 LEU 131 HG 0.11 0.07 -0.19 -0.04 1.64 1.59 1ohkA1 LEU 131 HD13 0.10 0.00 -0.26 -0.04 0.93 0.73 1ohkA1 LEU 131 HD23 0.20 -0.03 -0.22 -0.04 0.89 0.79 1ohkA1 LYS 132 H 0.10 0.69 0.35 -0.55 8.42 9.00 1ohkA1 LYS 132 HA 0.11 0.36 1.08 -0.75 4.32 5.11 1ohkA1 LYS 132 HB2 0.20 -0.04 0.09 -0.04 1.87 2.08 1ohkA1 LYS 132 HB3 -0.09 0.08 0.16 -0.04 1.79 1.90 1ohkA1 LYS 132 HG2 0.23 -0.04 -0.25 -0.04 1.46 1.37 1ohkA1 LYS 132 HG3 0.16 0.05 -0.07 -0.04 1.46 1.56 1ohkA1 LYS 132 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.61 1ohkA1 LYS 132 HD3 0.21 -0.03 -0.05 -0.04 1.68 1.77 1ohkA1 LYS 132 HE2 0.14 0.00 -0.03 -0.04 2.99 3.07 1ohkA1 LYS 132 HE3 0.30 0.01 -0.02 -0.04 2.99 3.24 1ohkA1 LEU 133 H 0.09 0.61 0.30 -0.55 8.37 8.82 1ohkA1 LEU 133 HA 0.16 0.12 0.96 -0.75 4.35 4.83 1ohkA1 LEU 133 HB2 0.02 -0.01 0.09 -0.04 1.64 1.71 1ohkA1 LEU 133 HB3 0.04 -0.05 0.01 -0.04 1.64 1.60 1ohkA1 LEU 133 HG -0.03 0.02 -0.12 -0.04 1.64 1.47 1ohkA1 LEU 133 HD13 0.06 0.02 -0.21 -0.04 0.93 0.76 1ohkA1 LEU 133 HD23 -0.44 -0.01 -0.12 -0.04 0.89 0.28 1ohkA1 PHE 134 H 0.43 1.02 0.36 -0.55 8.34 9.59 1ohkA1 PHE 134 HA 0.13 0.08 0.78 -0.75 4.62 4.85 1ohkA1 PHE 134 HB2 0.37 0.13 0.29 -0.04 3.15 3.90 1ohkA1 PHE 134 HB3 0.19 -0.04 0.08 -0.04 3.06 3.25 1ohkA1 PHE 134 HD2 0.10 0.02 -0.12 -0.04 7.28 7.23 1ohkA1 PHE 134 HE2 -0.10 0.01 -0.08 -0.04 7.38 7.18 1ohkA1 PHE 134 HZ -0.53 0.01 -0.05 -0.04 7.32 6.71 1ohkA1 VAL 135 H 0.16 0.56 0.36 -0.55 8.24 8.77 1ohkA1 VAL 135 HA 0.04 0.25 1.16 -0.75 4.13 4.83 1ohkA1 VAL 135 HB 0.19 0.14 0.14 -0.04 2.12 2.55 1ohkA1 VAL 135 HG13 -0.07 -0.03 -0.39 -0.04 0.97 0.44 1ohkA1 VAL 135 HG23 -0.25 -0.01 -0.19 -0.04 0.95 0.45 1ohkA1 THR 136 H 0.10 0.55 0.35 -0.55 8.28 8.73 1ohkA1 THR 136 HA 0.17 0.15 0.60 -0.75 4.39 4.56 1ohkA1 THR 136 HB 0.02 -0.10 0.28 -0.04 4.32 4.48 1ohkA1 THR 136 HG23 -0.22 -0.02 -0.24 -0.04 1.22 0.70 1ohkA1 ARG 137 H -0.08 0.79 0.37 -0.55 8.46 8.99 1ohkA1 ARG 137 HA -0.10 0.09 0.67 -0.75 4.34 4.25 1ohkA1 ARG 137 HB2 -0.06 0.08 0.23 -0.04 1.90 2.11 1ohkA1 ARG 137 HB3 -0.06 -0.02 -0.08 -0.04 1.80 1.60 1ohkA1 ARG 137 HG2 0.00 0.06 -0.04 -0.04 1.67 1.66 1ohkA1 ARG 137 HG3 -0.02 -0.02 -0.07 -0.04 1.67 1.52 1ohkA1 ARG 137 HD2 -0.06 0.01 -0.16 -0.04 3.22 2.97 1ohkA1 ARG 137 HD3 -0.06 -0.08 -0.39 -0.04 3.22 2.65 1ohkA1 ILE 138 H -0.20 1.02 0.49 -0.55 8.25 9.02 1ohkA1 ILE 138 HA -0.17 -0.00 0.60 -0.75 4.18 3.84 1ohkA1 ILE 138 HB -0.39 0.09 0.36 -0.04 1.89 1.91 1ohkA1 ILE 138 HG12 -0.53 0.06 -0.06 -0.04 1.49 0.92 1ohkA1 ILE 138 HG13 -1.55 -0.04 -0.15 -0.04 1.21 -0.57 1ohkA1 ILE 138 HG23 -0.38 -0.03 -0.05 -0.04 0.93 0.43 1ohkA1 ILE 138 HD13 -0.91 -0.02 -0.12 -0.04 0.88 -0.21 1ohkA1 MET 139 H -0.05 0.59 0.36 -0.55 8.47 8.82 1ohkA1 MET 139 HA -0.03 0.08 0.77 -0.75 4.52 4.58 1ohkA1 MET 139 HB2 -0.05 0.02 0.26 -0.04 2.15 2.34 1ohkA1 MET 139 HB3 -0.04 -0.04 0.13 -0.04 2.03 2.04 1ohkA1 MET 139 HG2 -0.06 -0.04 -0.09 -0.04 2.63 2.40 1ohkA1 MET 139 HG3 -0.07 0.15 0.22 -0.04 2.56 2.81 1ohkA1 MET 139 HE3 -0.05 -0.01 -0.01 -0.04 2.10 1.98 1ohkA1 GLN 140 H 0.00 0.31 -0.24 -0.55 8.47 7.99 1ohkA1 GLN 140 HA -0.11 0.11 0.55 -0.75 4.36 4.15 1ohkA1 GLN 140 HB2 0.07 -0.08 -0.13 -0.04 2.15 1.97 1ohkA1 GLN 140 HB3 -0.56 0.17 -0.03 -0.04 2.02 1.55 1ohkA1 GLN 140 HG2 -0.16 -0.05 0.18 -0.04 2.40 2.33 1ohkA1 GLN 140 HG3 -0.06 0.21 0.25 -0.04 2.39 2.75 1ohkA1 GLN 140 HE21 0.03 0.16 0.10 -0.04 6.97 7.22 1ohkA1 GLN 140 HE22 -0.01 0.03 0.08 -0.04 7.69 7.75 1ohkA1 ASP 141 H -0.32 0.21 0.19 -0.55 8.40 7.93 1ohkA1 ASP 141 HA -0.05 0.02 0.82 -0.75 4.63 4.66 1ohkA1 ASP 141 HB2 -0.14 0.01 0.08 -0.04 2.71 2.62 1ohkA1 ASP 141 HB3 -0.06 0.04 -0.06 -0.04 2.70 2.57 1ohkA1 PHE 142 H 0.11 0.28 0.13 -0.55 8.34 8.30 1ohkA1 PHE 142 HA 0.09 0.12 0.61 -0.75 4.62 4.68 1ohkA1 PHE 142 HB2 0.22 -0.15 -0.09 -0.04 3.15 3.09 1ohkA1 PHE 142 HB3 0.10 0.43 0.12 -0.04 3.06 3.67 1ohkA1 PHE 142 HD2 0.21 -0.04 -0.09 -0.04 7.28 7.32 1ohkA1 PHE 142 HE2 0.05 -0.06 -0.07 -0.04 7.38 7.25 1ohkA1 PHE 142 HZ 0.06 -0.03 -0.04 -0.04 7.32 7.27 1ohkA1 GLU 143 H 0.14 0.13 0.12 -0.55 8.60 8.44 1ohkA1 GLU 143 HA 0.11 0.04 0.58 -0.75 4.29 4.27 1ohkA1 GLU 143 HB2 0.07 0.03 0.11 -0.04 2.09 2.26 1ohkA1 GLU 143 HB3 0.07 -0.03 0.14 -0.04 1.99 2.13 1ohkA1 GLU 143 HG2 0.04 0.01 -0.06 -0.04 2.34 2.29 1ohkA1 GLU 143 HG3 0.04 -0.00 -0.09 -0.04 2.34 2.25 1ohkA1 SER 144 H 0.07 0.34 0.32 -0.55 8.46 8.65 1ohkA1 SER 144 HA -0.11 0.13 0.76 -0.75 4.49 4.51 1ohkA1 SER 144 HB2 -0.64 0.01 0.01 -0.04 3.95 3.29 1ohkA1 SER 144 HB3 -0.23 0.25 0.20 -0.04 3.93 4.12 1ohkA1 ASP 145 H -0.22 0.16 0.38 -0.55 8.40 8.17 1ohkA1 ASP 145 HA -0.04 0.15 0.65 -0.75 4.63 4.64 1ohkA1 ASP 145 HB2 -0.03 0.04 0.10 -0.04 2.71 2.79 1ohkA1 ASP 145 HB3 -0.05 0.05 0.04 -0.04 2.70 2.70 1ohkA1 THR 146 H -0.32 0.32 0.14 -0.55 8.28 7.86 1ohkA1 THR 146 HA -0.08 0.14 0.80 -0.75 4.39 4.50 1ohkA1 THR 146 HB -0.06 0.03 -0.04 -0.04 4.32 4.21 1ohkA1 THR 146 HG23 -0.11 -0.02 -0.11 -0.04 1.22 0.93 1ohkA1 PHE 147 H 0.13 0.17 0.18 -0.55 8.34 8.27 1ohkA1 PHE 147 HA 0.14 0.15 1.08 -0.75 4.62 5.23 1ohkA1 PHE 147 HB2 0.06 -0.07 -0.06 -0.04 3.15 3.04 1ohkA1 PHE 147 HB3 0.09 0.17 -0.02 -0.04 3.06 3.26 1ohkA1 PHE 147 HD2 0.08 0.00 -0.44 -0.04 7.28 6.87 1ohkA1 PHE 147 HE2 0.06 -0.00 -0.12 -0.04 7.38 7.27 1ohkA1 PHE 147 HZ 0.05 0.02 -0.02 -0.04 7.32 7.33 1ohkA1 PHE 148 H 0.47 0.83 0.34 -0.55 8.34 9.43 1ohkA1 PHE 148 HA 0.18 0.02 0.50 -0.75 4.62 4.57 1ohkA1 PHE 148 HB2 0.13 0.01 0.02 -0.04 3.15 3.26 1ohkA1 PHE 148 HB3 0.08 -0.03 -0.02 -0.04 3.06 3.05 1ohkA1 PHE 148 HD2 0.05 -0.06 -0.10 -0.04 7.28 7.13 1ohkA1 PHE 148 HE2 -0.49 -0.05 -0.09 -0.04 7.38 6.70 1ohkA1 PHE 148 HZ -0.29 -0.03 -0.12 -0.04 7.32 6.85 1ohkA1 PRO 149 HA -0.08 0.02 0.45 -0.51 4.44 4.32 1ohkA1 PRO 149 HB2 -0.16 0.10 -0.04 -0.04 2.28 2.13 1ohkA1 PRO 149 HB3 -0.12 -0.02 0.08 -0.04 2.02 1.92 1ohkA1 PRO 149 HG2 -0.84 0.04 -0.02 -0.04 2.03 1.17 1ohkA1 PRO 149 HG3 -0.23 -0.01 0.00 -0.04 2.03 1.74 1ohkA1 PRO 149 HD2 -1.17 0.06 0.21 -0.04 3.68 2.73 1ohkA1 PRO 149 HD3 -0.15 0.11 0.23 -0.04 3.65 3.79 1ohkA1 GLU 150 H -0.02 0.08 0.13 -0.55 8.60 8.24 1ohkA1 GLU 150 HA 0.08 0.12 0.60 -0.75 4.29 4.34 1ohkA1 GLU 150 HB2 0.02 0.02 0.08 -0.04 2.09 2.17 1ohkA1 GLU 150 HB3 0.01 -0.04 -0.02 -0.04 1.99 1.90 1ohkA1 GLU 150 HG2 0.03 0.00 0.00 -0.04 2.34 2.34 1ohkA1 GLU 150 HG3 0.03 0.02 -0.02 -0.04 2.34 2.33 1ohkA1 ILE 151 H 0.04 0.18 0.09 -0.55 8.25 8.01 1ohkA1 ILE 151 HA 0.07 0.11 0.47 -0.75 4.18 4.07 1ohkA1 ILE 151 HB -0.04 0.00 -0.33 -0.04 1.89 1.48 1ohkA1 ILE 151 HG12 0.10 0.08 0.06 -0.04 1.49 1.70 1ohkA1 ILE 151 HG13 -0.05 -0.07 0.11 -0.04 1.21 1.16 1ohkA1 ILE 151 HG23 -0.07 0.03 -0.14 -0.04 0.93 0.70 1ohkA1 ILE 151 HD13 -0.42 0.01 -0.08 -0.04 0.88 0.36 1ohkA1 ASP 152 H 0.10 0.20 0.04 -0.55 8.40 8.19 1ohkA1 ASP 152 HA 0.06 0.07 0.30 -0.75 4.63 4.31 1ohkA1 ASP 152 HB2 0.05 0.06 0.11 -0.04 2.71 2.89 1ohkA1 ASP 152 HB3 0.07 0.04 0.21 -0.04 2.70 2.98 1ohkA1 LEU 153 H 0.07 0.26 0.30 -0.55 8.37 8.45 1ohkA1 LEU 153 HA 0.34 0.16 0.57 -0.75 4.35 4.67 1ohkA1 LEU 153 HB2 0.14 0.03 0.23 -0.04 1.64 1.99 1ohkA1 LEU 153 HB3 -0.04 0.02 0.05 -0.04 1.64 1.63 1ohkA1 LEU 153 HG 0.02 0.08 0.14 -0.04 1.64 1.84 1ohkA1 LEU 153 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.88 1ohkA1 LEU 153 HD23 -0.03 -0.00 0.01 -0.04 0.89 0.82 1ohkA1 GLU 154 H 0.09 0.18 -0.40 -0.55 8.60 7.93 1ohkA1 GLU 154 HA 0.08 0.20 0.58 -0.75 4.29 4.39 1ohkA1 GLU 154 HB2 0.03 0.04 -0.03 -0.04 2.09 2.09 1ohkA1 GLU 154 HB3 0.04 0.03 0.14 -0.04 1.99 2.15 1ohkA1 GLU 154 HG2 0.04 -0.01 -0.05 -0.04 2.34 2.28 1ohkA1 GLU 154 HG3 0.04 -0.04 -0.04 -0.04 2.34 2.26 1ohkA1 LYS 155 H 0.12 0.10 -0.24 -0.55 8.42 7.85 1ohkA1 LYS 155 HA -0.05 0.16 0.72 -0.75 4.32 4.39 1ohkA1 LYS 155 HB2 0.01 0.22 0.14 -0.04 1.87 2.19 1ohkA1 LYS 155 HB3 -0.21 -0.00 0.10 -0.04 1.79 1.64 1ohkA1 LYS 155 HG2 -0.07 0.00 0.04 -0.04 1.46 1.40 1ohkA1 LYS 155 HG3 -0.03 0.06 -0.06 -0.04 1.46 1.39 1ohkA1 LYS 155 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.59 1ohkA1 LYS 155 HD3 0.01 -0.10 -0.08 -0.04 1.68 1.47 1ohkA1 LYS 155 HE2 0.00 0.04 0.02 -0.04 2.99 3.01 1ohkA1 LYS 155 HE3 -0.01 0.01 0.00 -0.04 2.99 2.96 1ohkA1 TYR 156 H 0.20 0.22 -0.30 -0.55 8.29 7.85 1ohkA1 TYR 156 HA 0.05 0.43 1.27 -0.75 4.56 5.55 1ohkA1 TYR 156 HB2 0.22 -0.03 -0.07 -0.04 3.06 3.15 1ohkA1 TYR 156 HB3 0.25 -0.06 0.07 -0.04 2.98 3.20 1ohkA1 TYR 156 HD2 0.07 -0.09 -0.23 -0.04 7.15 6.87 1ohkA1 TYR 156 HE2 0.03 -0.01 -0.26 -0.04 6.85 6.57 1ohkA1 LYS 157 H 0.17 0.43 0.31 -0.55 8.42 8.78 1ohkA1 LYS 157 HA 0.06 0.19 0.78 -0.75 4.32 4.59 1ohkA1 LYS 157 HB2 0.04 -0.05 0.01 -0.04 1.87 1.83 1ohkA1 LYS 157 HB3 0.02 0.04 -0.04 -0.04 1.79 1.77 1ohkA1 LYS 157 HG2 0.02 0.07 -0.17 -0.04 1.46 1.34 1ohkA1 LYS 157 HG3 0.02 0.02 -0.15 -0.04 1.46 1.31 1ohkA1 LYS 157 HD2 0.02 0.01 -0.06 -0.04 1.69 1.61 1ohkA1 LYS 157 HD3 0.01 0.02 -0.08 -0.04 1.68 1.59 1ohkA1 LYS 157 HE2 -0.00 0.00 -0.10 -0.04 2.99 2.85 1ohkA1 LYS 157 HE3 0.02 -0.05 -0.14 -0.04 2.99 2.78 1ohkA1 LEU 158 H -0.03 0.20 0.09 -0.55 8.37 8.09 1ohkA1 LEU 158 HA -0.48 0.23 0.99 -0.75 4.35 4.33 1ohkA1 LEU 158 HB2 -0.38 0.09 0.01 -0.04 1.64 1.33 1ohkA1 LEU 158 HB3 -0.40 -0.02 0.03 -0.04 1.64 1.20 1ohkA1 LEU 158 HG -0.06 -0.05 0.12 -0.04 1.64 1.62 1ohkA1 LEU 158 HD13 -0.06 -0.00 -0.05 -0.04 0.93 0.77 1ohkA1 LEU 158 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 1ohkA1 LEU 159 H -0.18 0.41 0.11 -0.55 8.37 8.16 1ohkA1 LEU 159 HA -0.02 0.06 0.50 -0.75 4.35 4.13 1ohkA1 LEU 159 HB2 -0.02 -0.02 0.02 -0.04 1.64 1.58 1ohkA1 LEU 159 HB3 0.05 0.11 0.04 -0.04 1.64 1.80 1ohkA1 LEU 159 HG -0.05 0.05 -0.13 -0.04 1.64 1.47 1ohkA1 LEU 159 HD13 0.09 -0.01 -0.08 -0.04 0.93 0.89 1ohkA1 LEU 159 HD23 0.03 -0.02 -0.11 -0.04 0.89 0.74 1ohkA1 PRO 160 HA -0.03 0.09 0.40 -0.51 4.44 4.39 1ohkA1 PRO 160 HB2 0.00 0.01 -0.08 -0.04 2.28 2.17 1ohkA1 PRO 160 HB3 -0.01 0.00 0.11 -0.04 2.02 2.09 1ohkA1 PRO 160 HG2 0.00 0.01 0.11 -0.04 2.03 2.11 1ohkA1 PRO 160 HG3 -0.01 0.03 0.12 -0.04 2.03 2.13 1ohkA1 PRO 160 HD2 0.00 0.09 0.27 -0.04 3.68 4.00 1ohkA1 PRO 160 HD3 -0.02 0.27 0.33 -0.04 3.65 4.19 1ohkA1 GLU 161 H 0.02 0.20 -0.18 -0.55 8.60 8.10 1ohkA1 GLU 161 HA 0.05 0.16 0.72 -0.75 4.29 4.46 1ohkA1 GLU 161 HB2 0.02 0.02 -0.19 -0.04 2.09 1.90 1ohkA1 GLU 161 HB3 0.02 0.02 -0.04 -0.04 1.99 1.95 1ohkA1 GLU 161 HG2 0.01 -0.14 0.08 -0.04 2.34 2.25 1ohkA1 GLU 161 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 1ohkA1 TYR 162 H 0.13 0.29 0.11 -0.55 8.29 8.27 1ohkA1 TYR 162 HA 0.01 0.19 0.70 -0.75 4.56 4.72 1ohkA1 TYR 162 HB2 -0.06 0.00 -0.09 -0.04 3.06 2.88 1ohkA1 TYR 162 HB3 0.05 -0.03 -0.12 -0.04 2.98 2.85 1ohkA1 TYR 162 HD2 0.14 0.02 -0.09 -0.04 7.15 7.18 1ohkA1 TYR 162 HE2 0.23 0.01 -0.01 -0.04 6.85 7.04 1ohkA1 PRO 163 HA -0.09 0.01 0.46 -0.51 4.44 4.30 1ohkA1 PRO 163 HB2 -0.36 0.04 0.19 -0.04 2.28 2.11 1ohkA1 PRO 163 HB3 -0.16 0.04 0.07 -0.04 2.02 1.93 1ohkA1 PRO 163 HG2 -0.57 0.06 0.07 -0.04 2.03 1.55 1ohkA1 PRO 163 HG3 -0.29 0.03 0.05 -0.04 2.03 1.77 1ohkA1 PRO 163 HD2 -3.27 0.12 0.16 -0.04 3.68 0.65 1ohkA1 PRO 163 HD3 -0.54 0.15 0.10 -0.04 3.65 3.31 1ohkA1 GLY 164 H 0.04 0.14 0.25 -0.55 8.43 8.32 1ohkA1 GLY 164 HA2 0.07 -0.06 0.13 -0.51 4.01 3.65 1ohkA1 GLY 164 HA3 0.09 0.15 0.59 -0.51 4.01 4.33 1ohkA1 VAL 165 H 0.13 0.37 -0.02 -0.55 8.24 8.17 1ohkA1 VAL 165 HA 0.16 0.25 1.15 -0.75 4.13 4.93 1ohkA1 VAL 165 HB 0.28 -0.08 -0.23 -0.04 2.12 2.05 1ohkA1 VAL 165 HG13 0.16 0.04 -0.17 -0.04 0.97 0.96 1ohkA1 VAL 165 HG23 0.39 0.04 -0.45 -0.04 0.95 0.89 1ohkA1 LEU 166 H 0.14 0.00 0.11 -0.55 8.37 8.08 1ohkA1 LEU 166 HA 0.11 -0.03 0.51 -0.75 4.35 4.19 1ohkA1 LEU 166 HB2 0.35 0.02 0.09 -0.04 1.64 2.06 1ohkA1 LEU 166 HB3 0.12 0.00 0.12 -0.04 1.64 1.84 1ohkA1 LEU 166 HG 0.12 0.01 0.03 -0.04 1.64 1.76 1ohkA1 LEU 166 HD13 0.08 0.02 0.12 -0.04 0.93 1.10 1ohkA1 LEU 166 HD23 0.18 -0.00 0.01 -0.04 0.89 1.03 1ohkA1 SER 167 H 0.06 0.03 0.28 -0.55 8.46 8.28 1ohkA1 SER 167 HA 0.07 0.35 0.99 -0.75 4.49 5.14 1ohkA1 SER 167 HB2 0.03 0.14 0.28 -0.04 3.95 4.37 1ohkA1 SER 167 HB3 0.05 0.02 0.16 -0.04 3.93 4.13 1ohkA1 ASP 168 H 0.01 0.01 0.10 -0.55 8.40 7.97 1ohkA1 ASP 168 HA -0.04 0.19 0.89 -0.75 4.63 4.92 1ohkA1 ASP 168 HB2 -0.04 0.05 0.06 -0.04 2.71 2.73 1ohkA1 ASP 168 HB3 -0.02 -0.01 0.03 -0.04 2.70 2.67 1ohkA1 VAL 169 H -0.09 0.11 0.14 -0.55 8.24 7.86 1ohkA1 VAL 169 HA -0.22 0.06 0.40 -0.75 4.13 3.61 1ohkA1 VAL 169 HB -0.10 -0.04 0.11 -0.04 2.12 2.04 1ohkA1 VAL 169 HG13 -0.16 0.00 -0.26 -0.04 0.97 0.52 1ohkA1 VAL 169 HG23 -0.08 0.00 0.05 -0.04 0.95 0.88 1ohkA1 GLN 170 H -0.46 0.72 0.48 -0.55 8.47 8.66 1ohkA1 GLN 170 HA -0.29 0.05 0.63 -0.75 4.36 4.00 1ohkA1 GLN 170 HB2 -1.42 0.05 0.17 -0.04 2.15 0.91 1ohkA1 GLN 170 HB3 -0.79 -0.10 -0.01 -0.04 2.02 1.07 1ohkA1 GLN 170 HG2 -0.41 0.11 0.12 -0.04 2.40 2.18 1ohkA1 GLN 170 HG3 -0.25 -0.08 -0.02 -0.04 2.39 1.99 1ohkA1 GLN 170 HE21 -0.03 -0.16 -0.04 -0.04 6.97 6.70 1ohkA1 GLN 170 HE22 -0.06 0.46 0.09 -0.04 7.69 8.14 1ohkA1 GLU 171 H -0.23 0.18 0.13 -0.55 8.60 8.13 1ohkA1 GLU 171 HA -0.24 0.27 1.38 -0.75 4.29 4.94 1ohkA1 GLU 171 HB2 -0.12 -0.02 -0.09 -0.04 2.09 1.82 1ohkA1 GLU 171 HB3 -0.08 -0.08 0.13 -0.04 1.99 1.92 1ohkA1 GLU 171 HG2 -0.04 0.58 -0.25 -0.04 2.34 2.59 1ohkA1 GLU 171 HG3 -0.06 -0.05 -0.24 -0.04 2.34 1.95 1ohkA1 GLU 172 H 0.03 0.36 0.12 -0.55 8.60 8.57 1ohkA1 GLU 172 HA 0.04 0.16 1.01 -0.75 4.29 4.75 1ohkA1 GLU 172 HB2 0.33 -0.02 -0.06 -0.04 2.09 2.30 1ohkA1 GLU 172 HB3 0.19 0.04 -0.17 -0.04 1.99 2.01 1ohkA1 GLU 172 HG2 0.08 0.01 0.07 -0.04 2.34 2.46 1ohkA1 GLU 172 HG3 0.10 0.08 0.03 -0.04 2.34 2.51 1ohkA1 LYS 173 H 0.05 0.16 0.17 -0.55 8.42 8.24 1ohkA1 LYS 173 HA 0.04 0.07 0.34 -0.75 4.32 4.02 1ohkA1 LYS 173 HB2 0.06 -0.04 -0.04 -0.04 1.87 1.81 1ohkA1 LYS 173 HB3 0.05 0.09 0.25 -0.04 1.79 2.14 1ohkA1 LYS 173 HG2 0.04 0.04 0.08 -0.04 1.46 1.58 1ohkA1 LYS 173 HG3 0.05 -0.05 0.11 -0.04 1.46 1.52 1ohkA1 LYS 173 HD2 0.04 0.00 0.05 -0.04 1.69 1.74 1ohkA1 LYS 173 HD3 0.06 -0.02 0.05 -0.04 1.68 1.73 1ohkA1 LYS 173 HE2 0.05 -0.00 0.04 -0.04 2.99 3.04 1ohkA1 LYS 173 HE3 0.04 -0.00 0.04 -0.04 2.99 3.02 1ohkA1 GLY 174 H 0.02 0.09 -0.23 -0.55 8.43 7.77 1ohkA1 GLY 174 HA2 0.01 -0.01 0.21 -0.51 4.01 3.72 1ohkA1 GLY 174 HA3 0.03 0.04 0.36 -0.51 4.01 3.93 1ohkA1 ILE 175 H 0.06 0.35 -0.62 -0.55 8.25 7.48 1ohkA1 ILE 175 HA 0.08 0.13 0.67 -0.75 4.18 4.31 1ohkA1 ILE 175 HB 0.08 0.05 0.04 -0.04 1.89 2.02 1ohkA1 ILE 175 HG12 0.27 -0.04 -0.02 -0.04 1.49 1.66 1ohkA1 ILE 175 HG13 0.15 0.05 -0.12 -0.04 1.21 1.25 1ohkA1 ILE 175 HG23 0.06 -0.02 -0.06 -0.04 0.93 0.87 1ohkA1 ILE 175 HD13 0.06 0.00 -0.01 -0.04 0.88 0.89 1ohkA1 LYS 176 H 0.02 0.21 0.14 -0.55 8.42 8.24 1ohkA1 LYS 176 HA -0.15 0.24 1.01 -0.75 4.32 4.67 1ohkA1 LYS 176 HB2 -0.05 -0.00 0.15 -0.04 1.87 1.93 1ohkA1 LYS 176 HB3 -0.11 0.03 -0.08 -0.04 1.79 1.58 1ohkA1 LYS 176 HG2 -0.05 0.02 -0.20 -0.04 1.46 1.19 1ohkA1 LYS 176 HG3 -0.06 -0.00 -0.05 -0.04 1.46 1.32 1ohkA1 LYS 176 HD2 -0.10 -0.00 -0.15 -0.04 1.69 1.39 1ohkA1 LYS 176 HD3 -0.12 0.01 -0.16 -0.04 1.68 1.37 1ohkA1 LYS 176 HE2 -0.05 -0.01 -0.11 -0.04 2.99 2.79 1ohkA1 LYS 176 HE3 -0.05 -0.01 -0.07 -0.04 2.99 2.82 1ohkA1 TYR 177 H -0.54 0.81 0.41 -0.55 8.29 8.41 1ohkA1 TYR 177 HA -0.23 0.35 1.10 -0.75 4.56 5.04 1ohkA1 TYR 177 HB2 -0.41 0.01 -0.19 -0.04 3.06 2.43 1ohkA1 TYR 177 HB3 -0.31 -0.05 -0.16 -0.04 2.98 2.42 1ohkA1 TYR 177 HD2 -0.55 0.01 -0.29 -0.04 7.15 6.29 1ohkA1 TYR 177 HE2 -0.08 -0.01 -0.15 -0.04 6.85 6.57 1ohkA1 LYS 178 H -0.18 0.62 0.30 -0.55 8.42 8.61 1ohkA1 LYS 178 HA -0.44 0.08 0.70 -0.75 4.32 3.91 1ohkA1 LYS 178 HB2 -0.13 0.10 -0.05 -0.04 1.87 1.74 1ohkA1 LYS 178 HB3 -0.16 -0.06 -0.14 -0.04 1.79 1.40 1ohkA1 LYS 178 HG2 -0.09 0.01 0.09 -0.04 1.46 1.42 1ohkA1 LYS 178 HG3 -0.07 0.02 -0.34 -0.04 1.46 1.03 1ohkA1 LYS 178 HD2 -0.05 0.09 -0.09 -0.04 1.69 1.59 1ohkA1 LYS 178 HD3 -0.06 -0.04 -0.05 -0.04 1.68 1.48 1ohkA1 LYS 178 HE2 -0.01 0.03 -0.10 -0.04 2.99 2.87 1ohkA1 LYS 178 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.88 1ohkA1 PHE 179 H -0.28 0.22 0.03 -0.55 8.34 7.75 1ohkA1 PHE 179 HA -0.01 0.20 0.97 -0.75 4.62 5.02 1ohkA1 PHE 179 HB2 0.00 0.17 0.01 -0.04 3.15 3.30 1ohkA1 PHE 179 HB3 0.04 0.02 -0.07 -0.04 3.06 3.01 1ohkA1 PHE 179 HD2 -0.14 0.09 -0.07 -0.04 7.28 7.12 1ohkA1 PHE 179 HE2 -0.30 -0.03 -0.07 -0.04 7.38 6.95 1ohkA1 PHE 179 HZ -0.13 -0.05 -0.12 -0.04 7.32 6.97 1ohkA1 GLU 180 H 0.15 0.59 0.34 -0.55 8.60 9.14 1ohkA1 GLU 180 HA -0.00 0.22 0.84 -0.75 4.29 4.60 1ohkA1 GLU 180 HB2 0.22 -0.05 0.00 -0.04 2.09 2.22 1ohkA1 GLU 180 HB3 -0.13 0.02 -0.02 -0.04 1.99 1.82 1ohkA1 GLU 180 HG2 0.01 0.07 -0.21 -0.04 2.34 2.18 1ohkA1 GLU 180 HG3 0.06 0.01 -0.13 -0.04 2.34 2.24 1ohkA1 VAL 181 H -0.21 0.33 0.16 -0.55 8.24 7.98 1ohkA1 VAL 181 HA -0.18 0.34 1.09 -0.75 4.13 4.63 1ohkA1 VAL 181 HB -1.02 -0.01 0.02 -0.04 2.12 1.07 1ohkA1 VAL 181 HG13 -0.18 0.00 -0.27 -0.04 0.97 0.49 1ohkA1 VAL 181 HG23 -0.86 0.00 -0.10 -0.04 0.95 -0.05 1ohkA1 TYR 182 H 0.05 0.58 0.44 -0.55 8.29 8.81 1ohkA1 TYR 182 HA -0.00 0.34 1.02 -0.75 4.56 5.16 1ohkA1 TYR 182 HB2 -0.20 -0.08 0.13 -0.04 3.06 2.87 1ohkA1 TYR 182 HB3 -0.07 0.03 0.08 -0.04 2.98 2.98 1ohkA1 TYR 182 HD2 -0.05 0.07 -0.11 -0.04 7.15 7.02 1ohkA1 TYR 182 HE2 -0.05 0.02 -0.13 -0.04 6.85 6.66 1ohkA1 GLU 183 H 0.27 0.34 0.46 -0.55 8.60 9.13 1ohkA1 GLU 183 HA 0.15 0.35 1.35 -0.75 4.29 5.39 1ohkA1 GLU 183 HB2 0.07 -0.02 -0.03 -0.04 2.09 2.07 1ohkA1 GLU 183 HB3 0.04 -0.06 -0.22 -0.04 1.99 1.71 1ohkA1 GLU 183 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.25 1ohkA1 GLU 183 HG3 0.12 0.14 0.11 -0.04 2.34 2.67 1ohkA1 LYS 184 H -0.11 0.36 0.28 -0.55 8.42 8.40 1ohkA1 LYS 184 HA -0.20 0.09 0.68 -0.75 4.32 4.13 1ohkA1 LYS 184 HB2 -0.57 0.13 0.11 -0.04 1.87 1.50 1ohkA1 LYS 184 HB3 -0.51 -0.02 -0.55 -0.04 1.79 0.67 1ohkA1 LYS 184 HG2 0.03 -0.01 0.02 -0.04 1.46 1.46 1ohkA1 LYS 184 HG3 -0.15 -0.10 0.21 -0.04 1.46 1.38 1ohkA1 LYS 184 HD2 -0.20 -0.15 -0.02 -0.04 1.69 1.28 1ohkA1 LYS 184 HD3 -0.21 0.03 0.02 -0.04 1.68 1.48 1ohkA1 LYS 184 HE2 0.02 -0.05 0.03 -0.04 2.99 2.94 1ohkA1 LYS 184 HE3 -0.06 -0.13 0.22 -0.04 2.99 2.98 1ohkA1 ASN 185 H -0.16 0.27 -0.09 -0.55 8.53 8.00 1ohkA1 ASN 185 HA -0.25 0.18 0.60 -0.75 4.76 4.53 1ohkA1 ASN 185 HB2 -0.20 0.00 -0.02 -0.04 2.88 2.62 1ohkA1 ASN 185 HB3 -0.06 0.01 0.18 -0.04 2.79 2.88 1ohkA1 ASN 185 HD21 -0.01 -0.03 -0.12 -0.04 7.03 6.84 1ohkA1 ASN 185 HD22 -0.07 0.03 -0.33 -0.04 7.74 7.32 1ohkA1 ASP 186 H -0.11 0.23 -0.03 -0.55 8.40 7.94 1ohkA1 ASP 186 HA -0.06 0.20 0.53 -0.75 4.63 4.55 1ohkA1 ASP 186 HB2 -0.07 0.02 0.10 -0.04 2.71 2.73 1ohkA1 ASP 186 HB3 -0.11 0.03 -0.05 -0.04 2.70 2.53