============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 23 0.840 -8.064 6.026 -6.600 -99.200 -91.000 PHE 28 1.000 -1.830 -3.874 -15.998 -99.200 -91.000 TYR 32 0.840 11.073 -5.059 -16.626 -99.200 -91.000 PHE 37 1.000 9.600 7.291 -0.022 -99.200 -91.000 TYR 40 0.840 3.718 7.882 -7.329 -99.200 -91.000 TYR 51 0.840 -9.829 18.313 1.047 -99.200 -91.000 PHE 56 1.000 3.411 10.026 1.550 -99.200 -91.000 TYR 64 0.840 14.047 -1.943 -0.840 -99.200 -91.000 TYR 72 0.840 4.551 3.688 7.518 -99.200 -91.000 PHE 78 1.000 -1.230 3.555 9.170 -99.200 -91.000 PHE 82 1.000 -6.513 -9.861 2.983 -99.200 -91.000 PHE 90 1.000 -8.141 -13.730 7.035 -99.200 -91.000 TRP 97 1.040 0.720 -7.354 6.906 -99.200 -91.000 TRP6 97 1.020 2.380 -6.360 5.555 -99.200 -91.000 HIS 103 0.900 2.414 -0.750 20.874 -99.200 -91.000 HIS 104 0.900 4.973 4.314 15.575 -99.200 -91.000 PHE 110 1.000 -6.028 1.354 12.402 -99.200 -91.000 TYR 154 0.840 -13.329 -7.022 2.570 -99.200 -91.000 PHE 169 1.000 -5.578 3.843 -4.168 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ceeA5 MET 1 HA -0.15 -0.03 0.20 -0.75 4.52 3.78 1ceeA5 MET 1 HB2 -0.07 -0.03 0.10 -0.04 2.15 2.12 1ceeA5 MET 1 HB3 -0.08 -0.02 -0.03 -0.04 2.03 1.87 1ceeA5 MET 1 HG2 -0.04 -0.02 0.01 -0.04 2.63 2.53 1ceeA5 MET 1 HG3 -0.05 0.03 0.04 -0.04 2.56 2.54 1ceeA5 MET 1 HE3 -0.02 -0.01 0.01 -0.04 2.10 2.04 1ceeA5 GLN 2 H -0.40 0.24 0.14 -0.55 8.47 7.91 1ceeA5 GLN 2 HA -0.21 0.11 0.54 -0.75 4.36 4.05 1ceeA5 GLN 2 HB2 -1.69 -0.00 -0.22 -0.04 2.15 0.20 1ceeA5 GLN 2 HB3 -0.42 -0.06 -0.08 -0.04 2.02 1.42 1ceeA5 GLN 2 HG2 -0.18 0.31 -0.00 -0.04 2.40 2.48 1ceeA5 GLN 2 HG3 -0.00 -0.04 -0.04 -0.04 2.39 2.27 1ceeA5 GLN 2 HE21 0.05 -0.05 0.00 -0.04 6.97 6.93 1ceeA5 GLN 2 HE22 0.00 0.06 0.08 -0.04 7.69 7.79 1ceeA5 THR 3 H -0.07 0.28 0.15 -0.55 8.28 8.09 1ceeA5 THR 3 HA 0.03 0.12 0.88 -0.75 4.39 4.67 1ceeA5 THR 3 HB 0.00 -0.03 0.03 -0.04 4.32 4.28 1ceeA5 THR 3 HG23 0.06 0.00 -0.03 -0.04 1.22 1.21 1ceeA5 ILE 4 H 0.10 0.26 0.17 -0.55 8.25 8.23 1ceeA5 ILE 4 HA 0.04 0.27 0.83 -0.75 4.18 4.57 1ceeA5 ILE 4 HB 0.10 -0.20 0.13 -0.04 1.89 1.87 1ceeA5 ILE 4 HG12 0.10 0.11 -0.09 -0.04 1.49 1.57 1ceeA5 ILE 4 HG13 0.17 0.01 -0.30 -0.04 1.21 1.05 1ceeA5 ILE 4 HG23 0.03 0.01 -0.07 -0.04 0.93 0.87 1ceeA5 ILE 4 HD13 0.16 -0.02 -0.12 -0.04 0.88 0.86 1ceeA5 LYS 5 H -0.04 0.23 0.14 -0.55 8.42 8.20 1ceeA5 LYS 5 HA -0.09 0.21 1.05 -0.75 4.32 4.74 1ceeA5 LYS 5 HB2 -0.38 0.04 -0.01 -0.04 1.87 1.48 1ceeA5 LYS 5 HB3 -0.14 0.06 -0.07 -0.04 1.79 1.61 1ceeA5 LYS 5 HG2 -0.12 -0.21 0.33 -0.04 1.46 1.42 1ceeA5 LYS 5 HG3 -0.15 0.27 0.06 -0.04 1.46 1.60 1ceeA5 LYS 5 HD2 -0.03 -0.10 -0.02 -0.04 1.69 1.50 1ceeA5 LYS 5 HD3 -0.04 0.07 0.07 -0.04 1.68 1.74 1ceeA5 LYS 5 HE2 -0.04 0.27 0.02 -0.04 2.99 3.20 1ceeA5 LYS 5 HE3 -0.05 -0.06 -0.08 -0.04 2.99 2.76 1ceeA5 CYS 6 H -0.01 0.43 0.17 -0.55 8.50 8.55 1ceeA5 CYS 6 HA -0.22 0.26 0.95 -0.75 4.58 4.82 1ceeA5 CYS 6 HB2 -0.03 -0.03 -0.08 -0.04 2.97 2.79 1ceeA5 CYS 6 HB3 -0.01 -0.07 -0.06 -0.04 2.97 2.78 1ceeA5 VAL 7 H -0.27 0.36 0.22 -0.55 8.24 8.00 1ceeA5 VAL 7 HA -0.04 0.22 1.03 -0.75 4.13 4.59 1ceeA5 VAL 7 HB -0.57 0.11 -0.07 -0.04 2.12 1.55 1ceeA5 VAL 7 HG13 -0.33 0.00 0.05 -0.04 0.97 0.66 1ceeA5 VAL 7 HG23 -0.46 0.00 -0.19 -0.04 0.95 0.25 1ceeA5 VAL 8 H 0.08 0.50 0.22 -0.55 8.24 8.49 1ceeA5 VAL 8 HA 0.03 0.06 0.82 -0.75 4.13 4.29 1ceeA5 VAL 8 HB 0.09 -0.13 0.30 -0.04 2.12 2.34 1ceeA5 VAL 8 HG13 0.02 -0.01 -0.02 -0.04 0.97 0.92 1ceeA5 VAL 8 HG23 0.13 0.02 0.03 -0.04 0.95 1.08 1ceeA5 VAL 9 H 0.08 0.71 0.39 -0.55 8.24 8.86 1ceeA5 VAL 9 HA 0.22 0.14 0.95 -0.75 4.13 4.69 1ceeA5 VAL 9 HB 0.47 -0.05 -0.10 -0.04 2.12 2.40 1ceeA5 VAL 9 HG13 0.49 0.03 -0.13 -0.04 0.97 1.32 1ceeA5 VAL 9 HG23 0.29 0.05 -0.17 -0.04 0.95 1.08 1ceeA5 GLY 10 H 0.07 0.32 0.13 -0.55 8.43 8.41 1ceeA5 GLY 10 HA2 -1.08 0.09 0.59 -0.51 4.01 3.10 1ceeA5 GLY 10 HA3 -0.29 0.01 0.32 -0.51 4.01 3.54 1ceeA5 ASP 11 H -0.54 0.17 0.16 -0.55 8.40 7.64 1ceeA5 ASP 11 HA 0.62 0.14 0.49 -0.75 4.63 5.13 1ceeA5 ASP 11 HB2 0.46 0.05 0.12 -0.04 2.71 3.30 1ceeA5 ASP 11 HB3 0.14 -0.11 0.06 -0.04 2.70 2.75 1ceeA5 GLY 12 H 0.22 0.17 0.15 -0.55 8.43 8.42 1ceeA5 GLY 12 HA2 0.10 0.02 0.32 -0.51 4.01 3.94 1ceeA5 GLY 12 HA3 0.09 -0.07 0.38 -0.51 4.01 3.90 1ceeA5 ALA 13 H 0.05 0.03 0.20 -0.55 8.40 8.13 1ceeA5 ALA 13 HA 0.04 0.22 0.92 -0.75 4.34 4.76 1ceeA5 ALA 13 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 1ceeA5 VAL 14 H 0.03 0.05 0.13 -0.55 8.24 7.89 1ceeA5 VAL 14 HA 0.01 0.00 0.39 -0.75 4.13 3.78 1ceeA5 VAL 14 HB -0.03 -0.08 -0.11 -0.04 2.12 1.85 1ceeA5 VAL 14 HG13 -0.01 0.03 -0.07 -0.04 0.97 0.88 1ceeA5 VAL 14 HG23 -0.03 0.03 -0.37 -0.04 0.95 0.54 1ceeA5 GLY 15 H 0.01 0.84 0.53 -0.55 8.43 9.27 1ceeA5 GLY 15 HA2 0.03 0.02 0.18 -0.51 4.01 3.73 1ceeA5 GLY 15 HA3 0.03 0.06 0.71 -0.51 4.01 4.30 1ceeA5 LYS 16 H 0.02 0.35 0.24 -0.55 8.42 8.47 1ceeA5 LYS 16 HA 0.03 0.12 0.34 -0.75 4.32 4.05 1ceeA5 LYS 16 HB2 0.05 -0.07 0.28 -0.04 1.87 2.09 1ceeA5 LYS 16 HB3 0.07 0.09 0.11 -0.04 1.79 2.02 1ceeA5 LYS 16 HG2 0.05 0.19 0.02 -0.04 1.46 1.68 1ceeA5 LYS 16 HG3 0.01 -0.04 -0.02 -0.04 1.46 1.37 1ceeA5 LYS 16 HD2 -0.00 -0.04 -0.04 -0.04 1.69 1.57 1ceeA5 LYS 16 HD3 0.03 -0.09 0.27 -0.04 1.68 1.85 1ceeA5 LYS 16 HE2 0.07 0.08 -0.00 -0.04 2.99 3.10 1ceeA5 LYS 16 HE3 0.06 0.25 -0.07 -0.04 2.99 3.18 1ceeA5 THR 17 H 0.05 0.17 0.07 -0.55 8.28 8.02 1ceeA5 THR 17 HA 0.08 0.13 0.33 -0.75 4.39 4.18 1ceeA5 THR 17 HB 0.03 -0.04 0.00 -0.04 4.32 4.27 1ceeA5 THR 17 HG23 -0.00 0.03 -0.01 -0.04 1.22 1.19 1ceeA5 CYS 18 H 0.02 0.04 -1.09 -0.55 8.50 6.94 1ceeA5 CYS 18 HA -0.08 0.12 0.44 -0.75 4.58 4.30 1ceeA5 CYS 18 HB2 0.01 -0.11 0.01 -0.04 2.97 2.84 1ceeA5 CYS 18 HB3 0.04 0.03 0.09 -0.04 2.97 3.09 1ceeA5 LEU 19 H 0.08 0.46 0.01 -0.55 8.37 8.38 1ceeA5 LEU 19 HA 0.11 0.07 0.40 -0.75 4.35 4.18 1ceeA5 LEU 19 HB2 0.35 0.08 -0.08 -0.04 1.64 1.94 1ceeA5 LEU 19 HB3 0.13 -0.05 -0.11 -0.04 1.64 1.57 1ceeA5 LEU 19 HG 0.10 0.12 0.09 -0.04 1.64 1.90 1ceeA5 LEU 19 HD13 0.29 0.09 -0.13 -0.04 0.93 1.14 1ceeA5 LEU 19 HD23 0.00 -0.02 -0.18 -0.04 0.89 0.65 1ceeA5 LEU 20 H 0.12 0.20 -0.50 -0.55 8.37 7.65 1ceeA5 LEU 20 HA -0.17 0.05 0.32 -0.75 4.35 3.80 1ceeA5 LEU 20 HB2 0.03 0.02 0.11 -0.04 1.64 1.75 1ceeA5 LEU 20 HB3 -0.06 0.04 -0.04 -0.04 1.64 1.53 1ceeA5 LEU 20 HG 0.33 0.04 -0.07 -0.04 1.64 1.91 1ceeA5 LEU 20 HD13 0.19 -0.00 -0.19 -0.04 0.93 0.89 1ceeA5 LEU 20 HD23 0.25 0.01 -0.06 -0.04 0.89 1.05 1ceeA5 ILE 21 H -0.07 0.37 -0.42 -0.55 8.25 7.59 1ceeA5 ILE 21 HA -0.19 0.09 0.69 -0.75 4.18 4.01 1ceeA5 ILE 21 HB -0.14 0.10 0.18 -0.04 1.89 1.99 1ceeA5 ILE 21 HG12 -0.16 0.25 0.08 -0.04 1.49 1.62 1ceeA5 ILE 21 HG13 -0.16 -0.07 0.01 -0.04 1.21 0.95 1ceeA5 ILE 21 HG23 -0.14 -0.03 -0.03 -0.04 0.93 0.69 1ceeA5 ILE 21 HD13 -0.34 -0.01 -0.09 -0.04 0.88 0.40 1ceeA5 SER 22 H -0.03 0.53 0.09 -0.55 8.46 8.50 1ceeA5 SER 22 HA -0.01 0.23 0.43 -0.75 4.49 4.39 1ceeA5 SER 22 HB2 0.08 -0.11 -0.01 -0.04 3.95 3.88 1ceeA5 SER 22 HB3 0.09 -0.01 -0.08 -0.04 3.93 3.89 1ceeA5 TYR 23 H -0.02 0.17 -0.74 -0.55 8.29 7.15 1ceeA5 TYR 23 HA -0.07 0.11 0.69 -0.75 4.56 4.54 1ceeA5 TYR 23 HB2 -0.11 -0.05 -0.05 -0.04 3.06 2.81 1ceeA5 TYR 23 HB3 -0.59 0.05 0.09 -0.04 2.98 2.49 1ceeA5 TYR 23 HD2 -0.59 -0.01 -0.06 -0.04 7.15 6.45 1ceeA5 TYR 23 HE2 -0.09 0.00 -0.05 -0.04 6.85 6.67 1ceeA5 THR 24 H -0.25 0.31 -0.02 -0.55 8.28 7.77 1ceeA5 THR 24 HA -0.57 0.07 0.41 -0.75 4.39 3.54 1ceeA5 THR 24 HB -0.23 -0.01 0.04 -0.04 4.32 4.08 1ceeA5 THR 24 HG23 -0.24 0.05 0.07 -0.04 1.22 1.06 1ceeA5 THR 25 H -0.17 0.30 -0.07 -0.55 8.28 7.79 1ceeA5 THR 25 HA -0.11 0.18 0.72 -0.75 4.39 4.42 1ceeA5 THR 25 HB -0.08 -0.02 0.06 -0.04 4.32 4.24 1ceeA5 THR 25 HG23 -0.12 -0.02 -0.01 -0.04 1.22 1.03 1ceeA5 ASN 26 H -0.10 -0.01 -0.65 -0.55 8.53 7.23 1ceeA5 ASN 26 HA -0.02 0.31 0.22 -0.75 4.76 4.52 1ceeA5 ASN 26 HB2 -0.07 0.01 -0.49 -0.04 2.88 2.29 1ceeA5 ASN 26 HB3 -0.03 0.06 0.21 -0.04 2.79 2.99 1ceeA5 ASN 26 HD21 -0.02 0.03 0.01 -0.04 7.03 7.00 1ceeA5 ASN 26 HD22 -0.01 -0.08 0.03 -0.04 7.74 7.64 1ceeA5 LYS 27 H -0.03 0.11 -0.26 -0.55 8.42 7.68 1ceeA5 LYS 27 HA 0.04 0.16 0.87 -0.75 4.32 4.65 1ceeA5 LYS 27 HB2 -0.00 0.09 -0.19 -0.04 1.87 1.72 1ceeA5 LYS 27 HB3 -0.02 -0.05 -0.14 -0.04 1.79 1.54 1ceeA5 LYS 27 HG2 0.01 -0.05 -0.09 -0.04 1.46 1.29 1ceeA5 LYS 27 HG3 0.05 0.23 -0.22 -0.04 1.46 1.47 1ceeA5 LYS 27 HD2 0.06 0.01 0.05 -0.04 1.69 1.77 1ceeA5 LYS 27 HD3 0.05 -0.04 0.15 -0.04 1.68 1.80 1ceeA5 LYS 27 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 1ceeA5 LYS 27 HE3 0.00 0.02 -0.04 -0.04 2.99 2.94 1ceeA5 PHE 28 H 0.17 0.14 0.12 -0.55 8.34 8.22 1ceeA5 PHE 28 HA -0.01 0.05 0.59 -0.75 4.62 4.50 1ceeA5 PHE 28 HB2 -0.00 0.06 0.09 -0.04 3.15 3.26 1ceeA5 PHE 28 HB3 -0.00 -0.01 0.15 -0.04 3.06 3.16 1ceeA5 PHE 28 HD2 0.00 0.10 -0.14 -0.04 7.28 7.20 1ceeA5 PHE 28 HE2 0.01 -0.11 -0.12 -0.04 7.38 7.12 1ceeA5 PHE 28 HZ 0.01 -0.07 -0.08 -0.04 7.32 7.14 1ceeA5 PRO 29 HA -0.17 0.08 0.30 -0.51 4.44 4.14 1ceeA5 PRO 29 HB2 -0.28 0.01 0.07 -0.04 2.28 2.04 1ceeA5 PRO 29 HB3 -0.23 0.04 0.10 -0.04 2.02 1.89 1ceeA5 PRO 29 HG2 -0.99 0.02 -0.05 -0.04 2.03 0.98 1ceeA5 PRO 29 HG3 -0.38 -0.02 0.05 -0.04 2.03 1.64 1ceeA5 PRO 29 HD2 -1.18 0.02 0.18 -0.04 3.68 2.66 1ceeA5 PRO 29 HD3 -0.33 0.21 0.21 -0.04 3.65 3.70 1ceeA5 SER 30 H -0.10 -0.01 0.13 -0.55 8.46 7.93 1ceeA5 SER 30 HA 0.10 0.14 0.61 -0.75 4.49 4.59 1ceeA5 SER 30 HB2 0.04 0.08 -0.25 -0.04 3.95 3.77 1ceeA5 SER 30 HB3 0.02 -0.05 0.00 -0.04 3.93 3.86 1ceeA5 GLU 31 H -0.02 -0.01 0.15 -0.55 8.60 8.17 1ceeA5 GLU 31 HA 0.04 0.11 0.40 -0.75 4.29 4.08 1ceeA5 GLU 31 HB2 -0.03 0.03 0.11 -0.04 2.09 2.15 1ceeA5 GLU 31 HB3 -0.05 -0.01 -0.01 -0.04 1.99 1.88 1ceeA5 GLU 31 HG2 -0.13 0.02 -0.12 -0.04 2.34 2.06 1ceeA5 GLU 31 HG3 -0.11 0.02 0.09 -0.04 2.34 2.30 1ceeA5 TYR 32 H -0.12 0.20 0.10 -0.55 8.29 7.92 1ceeA5 TYR 32 HA -0.01 0.10 0.82 -0.75 4.56 4.72 1ceeA5 TYR 32 HB2 0.01 -0.04 0.01 -0.04 3.06 3.01 1ceeA5 TYR 32 HB3 0.01 0.09 -0.13 -0.04 2.98 2.92 1ceeA5 TYR 32 HD2 0.01 -0.00 -0.10 -0.04 7.15 7.02 1ceeA5 TYR 32 HE2 0.02 0.00 0.01 -0.04 6.85 6.84 1ceeA5 VAL 33 H 0.05 0.17 -0.05 -0.55 8.24 7.87 1ceeA5 VAL 33 HA 0.01 0.11 0.41 -0.75 4.13 3.91 1ceeA5 VAL 33 HB -0.04 0.07 -0.15 -0.04 2.12 1.97 1ceeA5 VAL 33 HG13 -0.16 0.07 0.13 -0.04 0.97 0.98 1ceeA5 VAL 33 HG23 -0.10 0.01 -0.36 -0.04 0.95 0.45 1ceeA5 PRO 34 HA 0.03 -0.07 0.39 -0.51 4.44 4.29 1ceeA5 PRO 34 HB2 0.04 0.08 0.06 -0.04 2.28 2.43 1ceeA5 PRO 34 HB3 0.02 -0.03 0.09 -0.04 2.02 2.05 1ceeA5 PRO 34 HG2 0.07 0.08 0.07 -0.04 2.03 2.21 1ceeA5 PRO 34 HG3 0.07 0.00 0.06 -0.04 2.03 2.13 1ceeA5 PRO 34 HD2 0.05 0.17 0.15 -0.04 3.68 4.01 1ceeA5 PRO 34 HD3 0.10 0.12 0.11 -0.04 3.65 3.94 1ceeA5 THR 35 H 0.03 0.05 0.19 -0.55 8.28 8.00 1ceeA5 THR 35 HA 0.04 0.16 0.31 -0.75 4.39 4.14 1ceeA5 THR 35 HB 0.05 0.03 -0.13 -0.04 4.32 4.23 1ceeA5 THR 35 HG23 0.12 0.03 -0.00 -0.04 1.22 1.32 1ceeA5 VAL 36 H -0.00 -0.08 -0.36 -0.55 8.24 7.25 1ceeA5 VAL 36 HA -0.09 -0.08 0.25 -0.75 4.13 3.45 1ceeA5 VAL 36 HB 0.09 -0.07 -0.04 -0.04 2.12 2.06 1ceeA5 VAL 36 HG13 0.08 0.10 -0.35 -0.04 0.97 0.75 1ceeA5 VAL 36 HG23 0.22 0.01 -0.07 -0.04 0.95 1.06 1ceeA5 PHE 37 H 0.13 0.36 0.33 -0.55 8.34 8.60 1ceeA5 PHE 37 HA -0.01 0.26 0.70 -0.75 4.62 4.81 1ceeA5 PHE 37 HB2 0.06 -0.00 -0.11 -0.04 3.15 3.06 1ceeA5 PHE 37 HB3 0.02 -0.05 0.18 -0.04 3.06 3.17 1ceeA5 PHE 37 HD2 0.02 0.09 0.12 -0.04 7.28 7.47 1ceeA5 PHE 37 HE2 0.07 0.01 -0.00 -0.04 7.38 7.42 1ceeA5 PHE 37 HZ 0.09 0.05 -0.04 -0.04 7.32 7.38 1ceeA5 ASP 38 H -0.25 0.14 0.01 -0.55 8.40 7.74 1ceeA5 ASP 38 HA -0.47 0.19 1.02 -0.75 4.63 4.62 1ceeA5 ASP 38 HB2 -0.12 -0.12 0.10 -0.04 2.71 2.53 1ceeA5 ASP 38 HB3 -0.61 0.02 -0.05 -0.04 2.70 2.01 1ceeA5 ASN 39 H -0.68 0.19 0.15 -0.55 8.53 7.64 1ceeA5 ASN 39 HA -0.88 0.32 1.04 -0.75 4.76 4.50 1ceeA5 ASN 39 HB2 -0.76 -0.04 0.08 -0.04 2.88 2.12 1ceeA5 ASN 39 HB3 -0.47 -0.03 0.12 -0.04 2.79 2.37 1ceeA5 ASN 39 HD21 -1.79 0.04 -0.04 -0.04 7.03 5.20 1ceeA5 ASN 39 HD22 -0.55 -0.04 -0.01 -0.04 7.74 7.09 1ceeA5 TYR 40 H -0.46 0.52 0.34 -0.55 8.29 8.13 1ceeA5 TYR 40 HA -0.13 0.20 0.95 -0.75 4.56 4.83 1ceeA5 TYR 40 HB2 -0.09 -0.04 -0.04 -0.04 3.06 2.86 1ceeA5 TYR 40 HB3 -0.09 -0.01 0.07 -0.04 2.98 2.91 1ceeA5 TYR 40 HD2 -0.09 0.01 -0.09 -0.04 7.15 6.94 1ceeA5 TYR 40 HE2 -0.08 -0.05 -0.09 -0.04 6.85 6.59 1ceeA5 ALA 41 H 0.06 0.18 0.15 -0.55 8.40 8.24 1ceeA5 ALA 41 HA 0.03 0.31 1.04 -0.75 4.34 4.97 1ceeA5 ALA 41 HB3 0.00 0.01 -0.02 -0.04 1.41 1.37 1ceeA5 VAL 42 H 0.04 0.52 0.22 -0.55 8.24 8.47 1ceeA5 VAL 42 HA -0.02 0.17 0.92 -0.75 4.13 4.45 1ceeA5 VAL 42 HB 0.02 -0.04 0.07 -0.04 2.12 2.14 1ceeA5 VAL 42 HG13 -0.06 0.00 -0.19 -0.04 0.97 0.68 1ceeA5 VAL 42 HG23 -0.07 -0.01 -0.10 -0.04 0.95 0.73 1ceeA5 THR 43 H -0.02 0.18 0.15 -0.55 8.28 8.05 1ceeA5 THR 43 HA 0.04 0.41 1.04 -0.75 4.39 5.12 1ceeA5 THR 43 HB -0.00 -0.07 0.19 -0.04 4.32 4.40 1ceeA5 THR 43 HG23 0.02 0.07 -0.04 -0.04 1.22 1.23 1ceeA5 VAL 44 H 0.07 0.28 0.04 -0.55 8.24 8.08 1ceeA5 VAL 44 HA -0.00 0.22 0.91 -0.75 4.13 4.51 1ceeA5 VAL 44 HB 0.03 -0.02 -0.13 -0.04 2.12 1.96 1ceeA5 VAL 44 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.87 1ceeA5 VAL 44 HG23 0.01 0.00 -0.35 -0.04 0.95 0.56 1ceeA5 MET 45 H -0.00 0.17 0.06 -0.55 8.47 8.15 1ceeA5 MET 45 HA 0.03 0.20 0.54 -0.75 4.52 4.54 1ceeA5 MET 45 HB2 -0.01 -0.02 0.19 -0.04 2.15 2.28 1ceeA5 MET 45 HB3 0.00 0.01 -0.03 -0.04 2.03 1.97 1ceeA5 MET 45 HG2 -0.01 -0.02 0.05 -0.04 2.63 2.61 1ceeA5 MET 45 HG3 -0.00 0.02 -0.01 -0.04 2.56 2.53 1ceeA5 MET 45 HE3 0.01 0.01 -0.22 -0.04 2.10 1.85 1ceeA5 ILE 46 H -0.01 0.60 0.26 -0.55 8.25 8.55 1ceeA5 ILE 46 HA -0.18 0.10 0.89 -0.75 4.18 4.24 1ceeA5 ILE 46 HB -1.46 0.08 0.07 -0.04 1.89 0.54 1ceeA5 ILE 46 HG12 -0.13 0.02 -0.25 -0.04 1.49 1.09 1ceeA5 ILE 46 HG13 -0.07 -0.02 -0.34 -0.04 1.21 0.74 1ceeA5 ILE 46 HG23 -0.48 0.01 -0.12 -0.04 0.93 0.30 1ceeA5 ILE 46 HD13 -0.07 -0.01 -0.12 -0.04 0.88 0.64 1ceeA5 GLY 47 H -0.13 0.17 0.13 -0.55 8.43 8.05 1ceeA5 GLY 47 HA2 -0.05 0.02 0.30 -0.51 4.01 3.77 1ceeA5 GLY 47 HA3 -0.07 0.14 0.38 -0.51 4.01 3.95 1ceeA5 GLY 48 H -0.03 0.05 -0.33 -0.55 8.43 7.57 1ceeA5 GLY 48 HA2 0.01 -0.04 0.17 -0.51 4.01 3.64 1ceeA5 GLY 48 HA3 0.01 0.08 0.38 -0.51 4.01 3.97 1ceeA5 GLU 49 H 0.05 0.14 -0.58 -0.55 8.60 7.66 1ceeA5 GLU 49 HA 0.07 0.13 0.64 -0.75 4.29 4.38 1ceeA5 GLU 49 HB2 0.26 0.08 -0.15 -0.04 2.09 2.24 1ceeA5 GLU 49 HB3 0.16 0.07 -0.14 -0.04 1.99 2.04 1ceeA5 GLU 49 HG2 0.06 -0.01 0.10 -0.04 2.34 2.45 1ceeA5 GLU 49 HG3 0.08 0.03 -0.27 -0.04 2.34 2.14 1ceeA5 PRO 50 HA 0.09 0.06 0.43 -0.51 4.44 4.50 1ceeA5 PRO 50 HB2 0.03 0.06 0.13 -0.04 2.28 2.46 1ceeA5 PRO 50 HB3 0.03 -0.04 0.06 -0.04 2.02 2.03 1ceeA5 PRO 50 HG2 0.02 0.07 0.16 -0.04 2.03 2.24 1ceeA5 PRO 50 HG3 0.02 -0.01 0.09 -0.04 2.03 2.09 1ceeA5 PRO 50 HD2 0.05 0.17 0.19 -0.04 3.68 4.04 1ceeA5 PRO 50 HD3 0.04 0.08 0.11 -0.04 3.65 3.84 1ceeA5 TYR 51 H 0.26 0.51 0.59 -0.55 8.29 9.09 1ceeA5 TYR 51 HA 0.01 0.17 0.62 -0.75 4.56 4.60 1ceeA5 TYR 51 HB2 0.01 -0.04 0.16 -0.04 3.06 3.15 1ceeA5 TYR 51 HB3 0.02 -0.15 0.06 -0.04 2.98 2.86 1ceeA5 TYR 51 HD2 0.01 0.01 -0.19 -0.04 7.15 6.94 1ceeA5 TYR 51 HE2 0.01 0.04 -0.12 -0.04 6.85 6.74 1ceeA5 THR 52 H 0.10 0.27 0.16 -0.55 8.28 8.27 1ceeA5 THR 52 HA 0.06 0.33 0.99 -0.75 4.39 5.02 1ceeA5 THR 52 HB 0.01 -0.02 0.25 -0.04 4.32 4.52 1ceeA5 THR 52 HG23 0.02 -0.00 -0.08 -0.04 1.22 1.12 1ceeA5 LEU 53 H 0.09 0.40 0.21 -0.55 8.37 8.52 1ceeA5 LEU 53 HA 0.12 -0.08 0.57 -0.75 4.35 4.21 1ceeA5 LEU 53 HB2 0.12 -0.01 0.06 -0.04 1.64 1.76 1ceeA5 LEU 53 HB3 0.09 -0.03 0.12 -0.04 1.64 1.78 1ceeA5 LEU 53 HG 0.15 0.01 -0.48 -0.04 1.64 1.29 1ceeA5 LEU 53 HD13 0.14 -0.01 -0.05 -0.04 0.93 0.97 1ceeA5 LEU 53 HD23 0.21 -0.01 -0.11 -0.04 0.89 0.94 1ceeA5 GLY 54 H 0.13 0.21 0.30 -0.55 8.43 8.53 1ceeA5 GLY 54 HA2 0.17 0.15 0.92 -0.51 4.01 4.74 1ceeA5 GLY 54 HA3 0.33 0.17 0.57 -0.51 4.01 4.57 1ceeA5 LEU 55 H 0.10 0.51 0.25 -0.55 8.37 8.67 1ceeA5 LEU 55 HA 0.24 0.04 0.67 -0.75 4.35 4.55 1ceeA5 LEU 55 HB2 0.21 -0.01 0.15 -0.04 1.64 1.95 1ceeA5 LEU 55 HB3 0.30 -0.04 -0.01 -0.04 1.64 1.85 1ceeA5 LEU 55 HG 0.05 -0.01 -0.07 -0.04 1.64 1.57 1ceeA5 LEU 55 HD13 0.17 -0.01 -0.16 -0.04 0.93 0.89 1ceeA5 LEU 55 HD23 0.08 -0.00 -0.23 -0.04 0.89 0.69 1ceeA5 PHE 56 H 0.34 0.30 0.31 -0.55 8.34 8.73 1ceeA5 PHE 56 HA -0.12 0.16 1.05 -0.75 4.62 4.95 1ceeA5 PHE 56 HB2 -0.05 0.27 0.33 -0.04 3.15 3.66 1ceeA5 PHE 56 HB3 -0.00 0.02 0.05 -0.04 3.06 3.09 1ceeA5 PHE 56 HD2 0.05 0.07 -0.28 -0.04 7.28 7.08 1ceeA5 PHE 56 HE2 0.04 -0.04 -0.05 -0.04 7.38 7.29 1ceeA5 PHE 56 HZ 0.00 -0.01 -0.06 -0.04 7.32 7.22 1ceeA5 ASP 57 H -0.07 0.30 0.20 -0.55 8.40 8.28 1ceeA5 ASP 57 HA 0.13 0.10 1.07 -0.75 4.63 5.18 1ceeA5 ASP 57 HB2 0.14 0.02 -0.05 -0.04 2.71 2.77 1ceeA5 ASP 57 HB3 0.04 -0.06 0.02 -0.04 2.70 2.66 1ceeA5 THR 58 H 0.13 0.18 0.28 -0.55 8.28 8.32 1ceeA5 THR 58 HA 0.22 0.28 1.03 -0.75 4.39 5.17 1ceeA5 THR 58 HB 0.21 0.03 0.13 -0.04 4.32 4.65 1ceeA5 THR 58 HG23 0.27 0.04 -0.13 -0.04 1.22 1.36 1ceeA5 ALA 59 H 0.07 0.20 0.20 -0.55 8.40 8.33 1ceeA5 ALA 59 HA -0.05 0.03 0.83 -0.75 4.34 4.39 1ceeA5 ALA 59 HB3 -0.45 -0.03 0.08 -0.04 1.41 0.98 1ceeA5 GLY 60 H -0.00 -0.01 0.21 -0.55 8.43 8.08 1ceeA5 GLY 60 HA2 0.19 0.24 0.63 -0.51 4.01 4.55 1ceeA5 GLY 60 HA3 0.12 0.12 0.41 -0.51 4.01 4.15 1ceeA5 GLN 61 H 0.04 -0.06 0.03 -0.55 8.47 7.93 1ceeA5 GLN 61 HA 0.11 0.05 0.35 -0.75 4.36 4.12 1ceeA5 GLN 61 HB2 0.18 0.01 0.08 -0.04 2.15 2.38 1ceeA5 GLN 61 HB3 0.30 -0.16 0.04 -0.04 2.02 2.16 1ceeA5 GLN 61 HG2 0.11 0.02 0.09 -0.04 2.40 2.57 1ceeA5 GLN 61 HG3 0.15 0.04 0.06 -0.04 2.39 2.60 1ceeA5 GLN 61 HE21 0.08 0.02 0.09 -0.04 6.97 7.12 1ceeA5 GLN 61 HE22 0.07 0.08 0.07 -0.04 7.69 7.86 1ceeA5 GLU 62 H 0.10 0.09 0.20 -0.55 8.60 8.45 1ceeA5 GLU 62 HA 0.07 0.32 0.70 -0.75 4.29 4.63 1ceeA5 GLU 62 HB2 0.03 -0.02 0.07 -0.04 2.09 2.13 1ceeA5 GLU 62 HB3 0.01 0.07 0.10 -0.04 1.99 2.13 1ceeA5 GLU 62 HG2 0.02 0.13 -0.02 -0.04 2.34 2.43 1ceeA5 GLU 62 HG3 0.04 -0.09 0.09 -0.04 2.34 2.34 1ceeA5 ASP 63 H 0.12 0.02 0.03 -0.55 8.40 8.02 1ceeA5 ASP 63 HA -0.03 0.13 0.39 -0.75 4.63 4.36 1ceeA5 ASP 63 HB2 0.02 -0.08 0.12 -0.04 2.71 2.74 1ceeA5 ASP 63 HB3 -0.33 0.06 -0.08 -0.04 2.70 2.31 1ceeA5 TYR 64 H 0.34 0.07 -0.80 -0.55 8.29 7.35 1ceeA5 TYR 64 HA 0.01 0.16 0.62 -0.75 4.56 4.59 1ceeA5 TYR 64 HB2 0.05 0.15 -0.12 -0.04 3.06 3.11 1ceeA5 TYR 64 HB3 0.03 0.06 0.06 -0.04 2.98 3.09 1ceeA5 TYR 64 HD2 0.04 -0.01 -0.14 -0.04 7.15 7.01 1ceeA5 TYR 64 HE2 0.05 0.00 -0.04 -0.04 6.85 6.81 1ceeA5 ASP 65 H 0.06 0.59 -0.46 -0.55 8.40 8.04 1ceeA5 ASP 65 HA 0.04 0.11 0.47 -0.75 4.63 4.49 1ceeA5 ASP 65 HB2 -0.02 -0.00 0.10 -0.04 2.71 2.75 1ceeA5 ASP 65 HB3 0.02 0.02 0.21 -0.04 2.70 2.90 1ceeA5 ARG 66 H -0.01 0.16 -0.25 -0.55 8.46 7.81 1ceeA5 ARG 66 HA -0.02 0.10 0.41 -0.75 4.34 4.07 1ceeA5 ARG 66 HB2 -0.04 -0.01 0.05 -0.04 1.90 1.86 1ceeA5 ARG 66 HB3 -0.03 0.03 0.03 -0.04 1.80 1.78 1ceeA5 ARG 66 HG2 -0.03 -0.06 0.05 -0.04 1.67 1.59 1ceeA5 ARG 66 HG3 -0.04 0.03 0.06 -0.04 1.67 1.68 1ceeA5 ARG 66 HD2 -0.03 -0.00 0.02 -0.04 3.22 3.16 1ceeA5 ARG 66 HD3 -0.03 0.03 0.04 -0.04 3.22 3.22 1ceeA5 LEU 67 H 0.00 0.11 -0.36 -0.55 8.37 7.58 1ceeA5 LEU 67 HA -0.03 0.21 0.85 -0.75 4.35 4.61 1ceeA5 LEU 67 HB2 -0.10 0.02 0.15 -0.04 1.64 1.67 1ceeA5 LEU 67 HB3 -0.04 -0.00 -0.05 -0.04 1.64 1.50 1ceeA5 LEU 67 HG 0.01 -0.06 -0.03 -0.04 1.64 1.52 1ceeA5 LEU 67 HD13 -0.04 0.03 -0.14 -0.04 0.93 0.74 1ceeA5 LEU 67 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 1ceeA5 ARG 68 H 0.01 0.24 -0.44 -0.55 8.46 7.71 1ceeA5 ARG 68 HA 0.09 0.07 0.60 -0.75 4.34 4.35 1ceeA5 ARG 68 HB2 0.10 0.14 0.08 -0.04 1.90 2.18 1ceeA5 ARG 68 HB3 0.02 0.09 0.18 -0.04 1.80 2.04 1ceeA5 ARG 68 HG2 0.04 0.02 -0.19 -0.04 1.67 1.49 1ceeA5 ARG 68 HG3 0.23 -0.05 0.01 -0.04 1.67 1.82 1ceeA5 ARG 68 HD2 0.16 0.05 0.01 -0.04 3.22 3.40 1ceeA5 ARG 68 HD3 0.08 -0.04 -0.04 -0.04 3.22 3.18 1ceeA5 PRO 69 HA -0.35 0.13 0.38 -0.51 4.44 4.08 1ceeA5 PRO 69 HB2 -0.06 0.04 -0.08 -0.04 2.28 2.14 1ceeA5 PRO 69 HB3 -0.23 0.07 0.07 -0.04 2.02 1.89 1ceeA5 PRO 69 HG2 -0.08 0.07 0.05 -0.04 2.03 2.03 1ceeA5 PRO 69 HG3 -0.15 0.04 0.06 -0.04 2.03 1.93 1ceeA5 PRO 69 HD2 -0.03 0.10 -0.09 -0.04 3.68 3.61 1ceeA5 PRO 69 HD3 -0.04 0.21 0.16 -0.04 3.65 3.95 1ceeA5 LEU 70 H 0.01 0.12 -0.57 -0.55 8.37 7.38 1ceeA5 LEU 70 HA 0.06 0.06 0.28 -0.75 4.35 3.99 1ceeA5 LEU 70 HB2 -0.06 0.09 -0.05 -0.04 1.64 1.58 1ceeA5 LEU 70 HB3 -0.06 0.02 -0.07 -0.04 1.64 1.49 1ceeA5 LEU 70 HG 0.00 -0.00 0.03 -0.04 1.64 1.63 1ceeA5 LEU 70 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 1ceeA5 LEU 70 HD23 -0.04 -0.01 0.03 -0.04 0.89 0.83 1ceeA5 SER 71 H 0.20 0.29 -0.80 -0.55 8.46 7.60 1ceeA5 SER 71 HA 0.33 0.10 0.56 -0.75 4.49 4.72 1ceeA5 SER 71 HB2 0.32 0.12 0.03 -0.04 3.95 4.38 1ceeA5 SER 71 HB3 0.57 -0.08 0.11 -0.04 3.93 4.49 1ceeA5 TYR 72 H 0.33 0.37 -0.67 -0.55 8.29 7.76 1ceeA5 TYR 72 HA -0.05 0.17 0.80 -0.75 4.56 4.73 1ceeA5 TYR 72 HB2 0.07 0.18 0.16 -0.04 3.06 3.43 1ceeA5 TYR 72 HB3 0.11 -0.06 0.17 -0.04 2.98 3.16 1ceeA5 TYR 72 HD2 0.24 -0.04 -0.20 -0.04 7.15 7.11 1ceeA5 TYR 72 HE2 0.31 0.03 -0.11 -0.04 6.85 7.04 1ceeA5 PRO 73 HA 0.07 0.02 0.38 -0.51 4.44 4.40 1ceeA5 PRO 73 HB2 0.04 0.02 0.07 -0.04 2.28 2.37 1ceeA5 PRO 73 HB3 0.10 0.02 0.07 -0.04 2.02 2.16 1ceeA5 PRO 73 HG2 -0.15 0.02 -0.03 -0.04 2.03 1.83 1ceeA5 PRO 73 HG3 0.24 0.01 -0.01 -0.04 2.03 2.23 1ceeA5 PRO 73 HD2 -0.15 0.31 -0.63 -0.04 3.68 3.17 1ceeA5 PRO 73 HD3 0.16 0.22 -0.21 -0.04 3.65 3.78 1ceeA5 GLN 74 H 0.07 0.27 0.35 -0.55 8.47 8.61 1ceeA5 GLN 74 HA 0.05 0.04 0.35 -0.75 4.36 4.05 1ceeA5 GLN 74 HB2 0.02 -0.10 -0.09 -0.04 2.15 1.94 1ceeA5 GLN 74 HB3 -0.01 0.13 0.05 -0.04 2.02 2.16 1ceeA5 GLN 74 HG2 0.02 0.11 0.11 -0.04 2.40 2.60 1ceeA5 GLN 74 HG3 0.02 -0.07 0.06 -0.04 2.39 2.36 1ceeA5 GLN 74 HE21 0.00 0.08 0.04 -0.04 6.97 7.05 1ceeA5 GLN 74 HE22 -0.00 -0.04 0.04 -0.04 7.69 7.65 1ceeA5 THR 75 H 0.01 0.12 -0.50 -0.55 8.28 7.35 1ceeA5 THR 75 HA -0.28 0.01 0.22 -0.75 4.39 3.58 1ceeA5 THR 75 HB -0.07 -0.02 -0.03 -0.04 4.32 4.16 1ceeA5 THR 75 HG23 -0.92 -0.01 -0.12 -0.04 1.22 0.13 1ceeA5 ASP 76 H -0.26 0.74 0.43 -0.55 8.40 8.77 1ceeA5 ASP 76 HA -0.06 0.19 0.89 -0.75 4.63 4.89 1ceeA5 ASP 76 HB2 -0.10 -0.22 0.28 -0.04 2.71 2.63 1ceeA5 ASP 76 HB3 -0.06 0.13 0.24 -0.04 2.70 2.97 1ceeA5 VAL 77 H -0.18 -0.01 0.21 -0.55 8.24 7.70 1ceeA5 VAL 77 HA -0.00 0.54 0.86 -0.75 4.13 4.78 1ceeA5 VAL 77 HB -0.05 0.04 0.03 -0.04 2.12 2.10 1ceeA5 VAL 77 HG13 -0.06 -0.06 -0.20 -0.04 0.97 0.61 1ceeA5 VAL 77 HG23 0.02 0.07 -0.17 -0.04 0.95 0.83 1ceeA5 PHE 78 H 0.24 0.12 0.16 -0.55 8.34 8.31 1ceeA5 PHE 78 HA 0.04 0.16 1.01 -0.75 4.62 5.08 1ceeA5 PHE 78 HB2 0.27 -0.00 0.14 -0.04 3.15 3.51 1ceeA5 PHE 78 HB3 0.17 -0.04 -0.05 -0.04 3.06 3.10 1ceeA5 PHE 78 HD2 0.24 0.11 -0.11 -0.04 7.28 7.49 1ceeA5 PHE 78 HE2 0.36 0.04 -0.12 -0.04 7.38 7.62 1ceeA5 PHE 78 HZ 0.25 0.01 -0.12 -0.04 7.32 7.42 1ceeA5 LEU 79 H 0.07 0.72 0.28 -0.55 8.37 8.90 1ceeA5 LEU 79 HA 0.00 0.22 0.80 -0.75 4.35 4.62 1ceeA5 LEU 79 HB2 -0.04 0.07 0.10 -0.04 1.64 1.73 1ceeA5 LEU 79 HB3 -0.10 -0.09 0.03 -0.04 1.64 1.44 1ceeA5 LEU 79 HG -0.14 0.02 -0.19 -0.04 1.64 1.29 1ceeA5 LEU 79 HD13 -0.32 -0.01 -0.15 -0.04 0.93 0.41 1ceeA5 LEU 79 HD23 -0.39 -0.01 -0.20 -0.04 0.89 0.25 1ceeA5 VAL 80 H 0.06 0.71 0.25 -0.55 8.24 8.71 1ceeA5 VAL 80 HA -0.09 0.41 0.83 -0.75 4.13 4.53 1ceeA5 VAL 80 HB 0.02 -0.10 0.30 -0.04 2.12 2.30 1ceeA5 VAL 80 HG13 -0.18 -0.02 -0.10 -0.04 0.97 0.62 1ceeA5 VAL 80 HG23 0.11 0.00 -0.14 -0.04 0.95 0.88 1ceeA5 CYS 81 H -0.15 0.63 0.19 -0.55 8.50 8.62 1ceeA5 CYS 81 HA -0.05 0.20 0.63 -0.75 4.58 4.60 1ceeA5 CYS 81 HB2 -0.12 0.01 0.04 -0.04 2.97 2.87 1ceeA5 CYS 81 HB3 -0.09 -0.15 -0.12 -0.04 2.97 2.57 1ceeA5 PHE 82 H -0.00 0.81 0.48 -0.55 8.34 9.07 1ceeA5 PHE 82 HA -0.20 0.07 0.98 -0.75 4.62 4.72 1ceeA5 PHE 82 HB2 -0.09 -0.14 -0.12 -0.04 3.15 2.76 1ceeA5 PHE 82 HB3 -0.23 0.12 -0.15 -0.04 3.06 2.75 1ceeA5 PHE 82 HD2 0.03 0.19 -0.10 -0.04 7.28 7.37 1ceeA5 PHE 82 HE2 0.18 -0.00 -0.17 -0.04 7.38 7.35 1ceeA5 PHE 82 HZ 0.16 -0.04 -0.10 -0.04 7.32 7.30 1ceeA5 SER 83 H 0.02 0.10 0.11 -0.55 8.46 8.15 1ceeA5 SER 83 HA -0.15 0.07 0.32 -0.75 4.49 3.98 1ceeA5 SER 83 HB2 0.03 -0.01 0.13 -0.04 3.95 4.06 1ceeA5 SER 83 HB3 0.02 0.02 -0.08 -0.04 3.93 3.85 1ceeA5 VAL 84 H -0.23 0.83 0.40 -0.55 8.24 8.69 1ceeA5 VAL 84 HA -0.17 0.10 0.48 -0.75 4.13 3.79 1ceeA5 VAL 84 HB -0.11 0.04 0.03 -0.04 2.12 2.05 1ceeA5 VAL 84 HG13 -0.02 -0.04 0.05 -0.04 0.97 0.92 1ceeA5 VAL 84 HG23 -0.29 0.02 -0.11 -0.04 0.95 0.53 1ceeA5 VAL 85 H -0.05 0.07 -0.12 -0.55 8.24 7.59 1ceeA5 VAL 85 HA -0.01 0.16 0.52 -0.75 4.13 4.04 1ceeA5 VAL 85 HB -0.00 0.04 0.09 -0.04 2.12 2.21 1ceeA5 VAL 85 HG13 -0.02 0.06 -0.09 -0.04 0.97 0.88 1ceeA5 VAL 85 HG23 -0.01 -0.02 0.01 -0.04 0.95 0.89 1ceeA5 SER 86 H 0.04 0.36 -0.89 -0.55 8.46 7.43 1ceeA5 SER 86 HA 0.04 0.09 0.50 -0.75 4.49 4.38 1ceeA5 SER 86 HB2 0.04 -0.03 -0.45 -0.04 3.95 3.47 1ceeA5 SER 86 HB3 0.09 -0.17 0.07 -0.04 3.93 3.88 1ceeA5 PRO 87 HA 0.12 0.10 0.38 -0.51 4.44 4.53 1ceeA5 PRO 87 HB2 0.07 0.05 -0.02 -0.04 2.28 2.35 1ceeA5 PRO 87 HB3 -0.01 0.10 0.08 -0.04 2.02 2.15 1ceeA5 PRO 87 HG2 0.05 0.05 0.10 -0.04 2.03 2.18 1ceeA5 PRO 87 HG3 0.02 0.15 0.08 -0.04 2.03 2.24 1ceeA5 PRO 87 HD2 0.04 0.07 0.27 -0.04 3.68 4.02 1ceeA5 PRO 87 HD3 0.02 0.28 0.23 -0.04 3.65 4.13 1ceeA5 SER 88 H 0.11 0.09 -0.42 -0.55 8.46 7.69 1ceeA5 SER 88 HA 0.11 0.14 0.36 -0.75 4.49 4.34 1ceeA5 SER 88 HB2 0.11 0.06 0.02 -0.04 3.95 4.09 1ceeA5 SER 88 HB3 0.09 0.07 0.08 -0.04 3.93 4.13 1ceeA5 SER 89 H 0.18 0.17 -0.07 -0.55 8.46 8.20 1ceeA5 SER 89 HA 0.28 0.05 0.39 -0.75 4.49 4.46 1ceeA5 SER 89 HB2 0.18 -0.03 0.19 -0.04 3.95 4.24 1ceeA5 SER 89 HB3 0.39 0.16 0.04 -0.04 3.93 4.48 1ceeA5 PHE 90 H 0.36 0.25 -0.33 -0.55 8.34 8.07 1ceeA5 PHE 90 HA -0.48 0.02 0.32 -0.75 4.62 3.73 1ceeA5 PHE 90 HB2 0.19 0.02 0.04 -0.04 3.15 3.36 1ceeA5 PHE 90 HB3 0.05 0.10 0.12 -0.04 3.06 3.28 1ceeA5 PHE 90 HD2 -0.12 0.02 -0.16 -0.04 7.28 6.98 1ceeA5 PHE 90 HE2 -0.09 -0.00 -0.18 -0.04 7.38 7.07 1ceeA5 PHE 90 HZ -0.08 0.07 -0.05 -0.04 7.32 7.23 1ceeA5 GLU 91 H 0.20 0.64 -0.20 -0.55 8.60 8.69 1ceeA5 GLU 91 HA 0.04 0.04 0.45 -0.75 4.29 4.06 1ceeA5 GLU 91 HB2 0.11 0.15 0.25 -0.04 2.09 2.57 1ceeA5 GLU 91 HB3 0.05 -0.01 -0.02 -0.04 1.99 1.98 1ceeA5 GLU 91 HG2 0.17 -0.02 0.02 -0.04 2.34 2.46 1ceeA5 GLU 91 HG3 0.09 -0.05 -0.02 -0.04 2.34 2.32 1ceeA5 ASN 92 H 0.11 0.48 -0.03 -0.55 8.53 8.55 1ceeA5 ASN 92 HA 0.01 0.24 0.25 -0.75 4.76 4.50 1ceeA5 ASN 92 HB2 0.32 0.02 0.09 -0.04 2.88 3.28 1ceeA5 ASN 92 HB3 0.05 -0.10 -0.06 -0.04 2.79 2.64 1ceeA5 ASN 92 HD21 0.15 -0.08 -0.05 -0.04 7.03 7.01 1ceeA5 ASN 92 HD22 0.02 0.00 -0.02 -0.04 7.74 7.70 1ceeA5 VAL 93 H 0.05 0.60 -0.28 -0.55 8.24 8.06 1ceeA5 VAL 93 HA 0.16 -0.09 0.35 -0.75 4.13 3.80 1ceeA5 VAL 93 HB -0.52 0.11 0.23 -0.04 2.12 1.90 1ceeA5 VAL 93 HG13 -0.65 -0.01 -0.16 -0.04 0.97 0.12 1ceeA5 VAL 93 HG23 -0.36 -0.09 -0.22 -0.04 0.95 0.24 1ceeA5 LYS 94 H -0.28 0.41 -0.30 -0.55 8.42 7.70 1ceeA5 LYS 94 HA -0.19 0.12 0.66 -0.75 4.32 4.15 1ceeA5 LYS 94 HB2 -0.18 0.01 0.06 -0.04 1.87 1.71 1ceeA5 LYS 94 HB3 -0.38 -0.07 0.07 -0.04 1.79 1.38 1ceeA5 LYS 94 HG2 -0.48 0.24 0.18 -0.04 1.46 1.36 1ceeA5 LYS 94 HG3 -0.17 0.17 0.04 -0.04 1.46 1.45 1ceeA5 LYS 94 HD2 -0.11 -0.01 -0.02 -0.04 1.69 1.51 1ceeA5 LYS 94 HD3 -0.23 -0.06 0.01 -0.04 1.68 1.35 1ceeA5 LYS 94 HE2 -0.18 0.01 -0.05 -0.04 2.99 2.73 1ceeA5 LYS 94 HE3 -0.01 0.00 0.03 -0.04 2.99 2.97 1ceeA5 GLU 95 H -0.08 0.17 -0.37 -0.55 8.60 7.77 1ceeA5 GLU 95 HA -0.08 0.18 0.84 -0.75 4.29 4.48 1ceeA5 GLU 95 HB2 -0.05 0.11 0.15 -0.04 2.09 2.26 1ceeA5 GLU 95 HB3 -0.06 -0.05 0.18 -0.04 1.99 2.03 1ceeA5 GLU 95 HG2 -0.05 0.00 -0.01 -0.04 2.34 2.24 1ceeA5 GLU 95 HG3 -0.08 0.02 -0.52 -0.04 2.34 1.72 1ceeA5 LYS 96 H -0.07 0.08 -0.23 -0.55 8.42 7.65 1ceeA5 LYS 96 HA -0.18 0.05 0.39 -0.75 4.32 3.83 1ceeA5 LYS 96 HB2 -0.10 -0.01 -0.32 -0.04 1.87 1.39 1ceeA5 LYS 96 HB3 -0.42 -0.16 -0.00 -0.04 1.79 1.17 1ceeA5 LYS 96 HG2 -0.22 0.06 0.14 -0.04 1.46 1.40 1ceeA5 LYS 96 HG3 -0.21 -0.07 0.03 -0.04 1.46 1.17 1ceeA5 LYS 96 HD2 -0.63 -0.08 -0.07 -0.04 1.69 0.87 1ceeA5 LYS 96 HD3 -0.81 0.03 -0.29 -0.04 1.68 0.58 1ceeA5 LYS 96 HE2 -0.41 0.01 -0.08 -0.04 2.99 2.46 1ceeA5 LYS 96 HE3 -0.27 0.04 -0.03 -0.04 2.99 2.69 1ceeA5 TRP 97 H 0.11 0.40 -0.01 -0.55 7.97 7.93 1ceeA5 TRP 97 HA -0.06 0.08 0.37 -0.75 4.62 4.26 1ceeA5 TRP 97 HB2 -0.08 0.08 0.09 -0.04 3.23 3.28 1ceeA5 TRP 97 HB3 -0.02 0.03 -0.05 -0.04 3.23 3.15 1ceeA5 TRP 97 HD1 -0.07 0.05 -0.73 -0.04 7.22 6.43 1ceeA5 TRP 97 HE1 0.02 -0.07 -0.07 -0.04 10.20 10.04 1ceeA5 TRP 97 HE3 0.05 0.07 -0.16 -0.04 7.59 7.51 1ceeA5 TRP 97 HZ2 0.04 -0.14 -0.06 -0.04 7.44 7.24 1ceeA5 TRP 97 HZ3 0.08 0.05 -0.15 -0.04 7.13 7.07 1ceeA5 TRP 97 HH2 0.05 0.17 -0.47 -0.04 7.19 6.91 1ceeA5 VAL 98 H 0.05 0.28 -0.01 -0.55 8.24 8.01 1ceeA5 VAL 98 HA -0.23 0.10 0.48 -0.75 4.13 3.73 1ceeA5 VAL 98 HB -0.14 0.07 0.15 -0.04 2.12 2.15 1ceeA5 VAL 98 HG13 -0.38 0.01 -0.06 -0.04 0.97 0.50 1ceeA5 VAL 98 HG23 -0.11 0.01 0.06 -0.04 0.95 0.87 1ceeA5 PRO 99 HA -0.11 0.09 0.29 -0.51 4.44 4.20 1ceeA5 PRO 99 HB2 -0.08 0.05 -0.15 -0.04 2.28 2.07 1ceeA5 PRO 99 HB3 -0.07 0.08 0.05 -0.04 2.02 2.03 1ceeA5 PRO 99 HG2 -0.11 0.09 -0.19 -0.04 2.03 1.78 1ceeA5 PRO 99 HG3 -0.09 0.10 -0.05 -0.04 2.03 1.95 1ceeA5 PRO 99 HD2 -0.08 -0.21 -0.20 -0.04 3.68 3.15 1ceeA5 PRO 99 HD3 -0.11 0.36 -0.01 -0.04 3.65 3.84 1ceeA5 GLU 100 H -0.12 0.18 -0.95 -0.55 8.60 7.16 1ceeA5 GLU 100 HA -0.11 0.04 0.44 -0.75 4.29 3.90 1ceeA5 GLU 100 HB2 -0.15 0.24 0.13 -0.04 2.09 2.27 1ceeA5 GLU 100 HB3 -0.15 -0.04 -0.06 -0.04 1.99 1.69 1ceeA5 GLU 100 HG2 -0.17 -0.06 0.02 -0.04 2.34 2.08 1ceeA5 GLU 100 HG3 -0.18 -0.02 -0.01 -0.04 2.34 2.09 1ceeA5 ILE 101 H -0.19 0.44 -0.12 -0.55 8.25 7.83 1ceeA5 ILE 101 HA -0.11 0.11 0.78 -0.75 4.18 4.20 1ceeA5 ILE 101 HB -0.70 0.08 -0.04 -0.04 1.89 1.19 1ceeA5 ILE 101 HG12 -0.27 0.25 0.32 -0.04 1.49 1.74 1ceeA5 ILE 101 HG13 -0.54 0.07 0.22 -0.04 1.21 0.91 1ceeA5 ILE 101 HG23 -0.50 -0.00 -0.04 -0.04 0.93 0.34 1ceeA5 ILE 101 HD13 -0.46 -0.03 -0.04 -0.04 0.88 0.32 1ceeA5 THR 102 H -0.28 0.66 0.09 -0.55 8.28 8.20 1ceeA5 THR 102 HA -0.00 0.27 0.14 -0.75 4.39 4.04 1ceeA5 THR 102 HB -0.09 0.03 -0.00 -0.04 4.32 4.21 1ceeA5 THR 102 HG23 -0.52 -0.03 -0.18 -0.04 1.22 0.45 1ceeA5 HIS 103 H 0.05 0.14 -0.82 -0.55 8.41 7.23 1ceeA5 HIS 103 HA -0.00 0.07 0.45 -0.75 4.63 4.39 1ceeA5 HIS 103 HB2 -0.04 0.18 0.05 -0.04 3.26 3.41 1ceeA5 HIS 103 HB3 0.01 0.05 -0.06 -0.04 3.20 3.15 1ceeA5 HIS 103 HD2 -0.03 -0.01 -0.02 -0.04 6.97 6.87 1ceeA5 HIS 103 HE1 -0.00 -0.05 -0.01 -0.04 7.75 7.64 1ceeA5 HIS 104 H 0.18 0.16 -0.26 -0.55 8.41 7.95 1ceeA5 HIS 104 HA 0.08 0.03 0.58 -0.75 4.63 4.56 1ceeA5 HIS 104 HB2 0.01 0.08 0.21 -0.04 3.26 3.53 1ceeA5 HIS 104 HB3 0.08 0.03 0.01 -0.04 3.20 3.28 1ceeA5 HIS 104 HD2 0.03 -0.02 -0.01 -0.04 6.97 6.92 1ceeA5 HIS 104 HE1 0.02 -0.04 0.03 -0.04 7.75 7.72 1ceeA5 CYS 105 H 0.13 0.79 -0.19 -0.55 8.50 8.69 1ceeA5 CYS 105 HA 0.09 0.10 0.61 -0.75 4.58 4.63 1ceeA5 CYS 105 HB2 0.30 0.03 0.09 -0.04 2.97 3.35 1ceeA5 CYS 105 HB3 0.20 -0.13 0.12 -0.04 2.97 3.11 1ceeA5 PRO 106 HA 0.21 0.09 0.53 -0.51 4.44 4.76 1ceeA5 PRO 106 HB2 0.04 -0.06 0.14 -0.04 2.28 2.36 1ceeA5 PRO 106 HB3 0.02 0.17 0.15 -0.04 2.02 2.32 1ceeA5 PRO 106 HG2 0.02 -0.03 -0.06 -0.04 2.03 1.92 1ceeA5 PRO 106 HG3 -0.02 -0.00 0.03 -0.04 2.03 2.00 1ceeA5 PRO 106 HD2 0.04 0.03 0.09 -0.04 3.68 3.79 1ceeA5 PRO 106 HD3 0.02 0.23 -0.14 -0.04 3.65 3.71 1ceeA5 LYS 107 H 0.10 -0.08 -0.60 -0.55 8.42 7.29 1ceeA5 LYS 107 HA 0.01 0.19 0.89 -0.75 4.32 4.65 1ceeA5 LYS 107 HB2 -0.00 0.01 -0.01 -0.04 1.87 1.83 1ceeA5 LYS 107 HB3 0.02 -0.04 -0.05 -0.04 1.79 1.68 1ceeA5 LYS 107 HG2 0.02 -0.03 -0.01 -0.04 1.46 1.40 1ceeA5 LYS 107 HG3 0.05 -0.10 0.04 -0.04 1.46 1.41 1ceeA5 LYS 107 HD2 0.05 0.03 -0.02 -0.04 1.69 1.71 1ceeA5 LYS 107 HD3 0.01 0.02 -0.18 -0.04 1.68 1.49 1ceeA5 LYS 107 HE2 0.04 -0.01 0.03 -0.04 2.99 3.01 1ceeA5 LYS 107 HE3 0.03 0.07 0.01 -0.04 2.99 3.06 1ceeA5 THR 108 H 0.07 -0.16 -0.05 -0.55 8.28 7.59 1ceeA5 THR 108 HA -0.04 0.08 0.42 -0.75 4.39 4.09 1ceeA5 THR 108 HB 0.33 0.32 0.11 -0.04 4.32 5.03 1ceeA5 THR 108 HG23 0.16 0.01 0.13 -0.04 1.22 1.47 1ceeA5 PRO 109 HA -0.42 0.09 0.42 -0.51 4.44 4.02 1ceeA5 PRO 109 HB2 -0.07 -0.23 -0.12 -0.04 2.28 1.83 1ceeA5 PRO 109 HB3 -0.10 0.15 0.05 -0.04 2.02 2.08 1ceeA5 PRO 109 HG2 -0.06 -0.26 -0.19 -0.04 2.03 1.48 1ceeA5 PRO 109 HG3 -0.06 0.41 -0.32 -0.04 2.03 2.01 1ceeA5 PRO 109 HD2 -0.05 0.33 0.19 -0.04 3.68 4.11 1ceeA5 PRO 109 HD3 -0.09 0.20 0.18 -0.04 3.65 3.90 1ceeA5 PHE 110 H -0.13 0.09 0.17 -0.55 8.34 7.92 1ceeA5 PHE 110 HA 0.19 0.14 1.02 -0.75 4.62 5.21 1ceeA5 PHE 110 HB2 0.04 -0.08 0.17 -0.04 3.15 3.25 1ceeA5 PHE 110 HB3 0.05 -0.04 0.03 -0.04 3.06 3.05 1ceeA5 PHE 110 HD2 0.05 -0.01 -0.13 -0.04 7.28 7.14 1ceeA5 PHE 110 HE2 -0.05 -0.03 -0.13 -0.04 7.38 7.13 1ceeA5 PHE 110 HZ -0.00 0.04 -0.01 -0.04 7.32 7.31 1ceeA5 LEU 111 H 0.17 0.12 0.15 -0.55 8.37 8.27 1ceeA5 LEU 111 HA 0.07 0.07 0.57 -0.75 4.35 4.31 1ceeA5 LEU 111 HB2 0.02 -0.05 0.03 -0.04 1.64 1.60 1ceeA5 LEU 111 HB3 -0.00 -0.09 0.01 -0.04 1.64 1.51 1ceeA5 LEU 111 HG -0.08 -0.10 -0.15 -0.04 1.64 1.26 1ceeA5 LEU 111 HD13 -0.06 -0.02 -0.31 -0.04 0.93 0.50 1ceeA5 LEU 111 HD23 -0.00 0.02 -0.31 -0.04 0.89 0.56 1ceeA5 LEU 112 H 0.11 0.48 0.35 -0.55 8.37 8.76 1ceeA5 LEU 112 HA 0.11 0.12 0.82 -0.75 4.35 4.65 1ceeA5 LEU 112 HB2 0.11 0.10 0.05 -0.04 1.64 1.86 1ceeA5 LEU 112 HB3 0.25 -0.07 0.23 -0.04 1.64 2.01 1ceeA5 LEU 112 HG 0.36 -0.05 -0.30 -0.04 1.64 1.60 1ceeA5 LEU 112 HD13 -0.06 0.01 -0.03 -0.04 0.93 0.81 1ceeA5 LEU 112 HD23 -0.00 -0.06 -0.13 -0.04 0.89 0.66 1ceeA5 VAL 113 H 0.12 0.51 0.23 -0.55 8.24 8.55 1ceeA5 VAL 113 HA 0.04 0.52 1.06 -0.75 4.13 4.99 1ceeA5 VAL 113 HB -0.04 -0.03 -0.48 -0.04 2.12 1.53 1ceeA5 VAL 113 HG13 -0.10 -0.05 -0.20 -0.04 0.97 0.58 1ceeA5 VAL 113 HG23 -0.11 -0.00 -0.42 -0.04 0.95 0.38 1ceeA5 GLY 114 H 0.02 0.39 0.24 -0.55 8.43 8.53 1ceeA5 GLY 114 HA2 -0.74 0.29 1.09 -0.51 4.01 4.13 1ceeA5 GLY 114 HA3 -0.22 -0.01 0.36 -0.51 4.01 3.64 1ceeA5 THR 115 H -0.30 0.29 0.04 -0.55 8.28 7.76 1ceeA5 THR 115 HA -0.10 0.45 0.77 -0.75 4.39 4.75 1ceeA5 THR 115 HB -0.10 -0.04 -0.18 -0.04 4.32 3.96 1ceeA5 THR 115 HG23 -0.03 0.04 0.08 -0.04 1.22 1.27 1ceeA5 GLN 116 H -0.05 0.13 0.20 -0.55 8.47 8.20 1ceeA5 GLN 116 HA -0.03 0.01 0.40 -0.75 4.36 4.00 1ceeA5 GLN 116 HB2 -0.08 0.06 -0.35 -0.04 2.15 1.73 1ceeA5 GLN 116 HB3 -0.05 -0.09 0.42 -0.04 2.02 2.25 1ceeA5 GLN 116 HG2 -0.02 0.07 0.03 -0.04 2.40 2.44 1ceeA5 GLN 116 HG3 -0.02 -0.01 0.08 -0.04 2.39 2.40 1ceeA5 GLN 116 HE21 0.00 0.00 0.06 -0.04 6.97 7.00 1ceeA5 GLN 116 HE22 0.01 0.10 0.12 -0.04 7.69 7.87 1ceeA5 ILE 117 H -0.03 0.02 0.10 -0.55 8.25 7.79 1ceeA5 ILE 117 HA -0.03 0.27 0.69 -0.75 4.18 4.35 1ceeA5 ILE 117 HB -0.02 -0.04 -0.09 -0.04 1.89 1.70 1ceeA5 ILE 117 HG12 -0.06 0.16 -0.27 -0.04 1.49 1.28 1ceeA5 ILE 117 HG13 -0.03 -0.19 -0.18 -0.04 1.21 0.76 1ceeA5 ILE 117 HG23 -0.02 0.05 -0.06 -0.04 0.93 0.86 1ceeA5 ILE 117 HD13 -0.04 -0.00 -0.22 -0.04 0.88 0.58 1ceeA5 ASP 118 H -0.02 -0.05 0.09 -0.55 8.40 7.87 1ceeA5 ASP 118 HA -0.02 0.15 0.30 -0.75 4.63 4.31 1ceeA5 ASP 118 HB2 -0.02 0.17 0.03 -0.04 2.71 2.85 1ceeA5 ASP 118 HB3 -0.02 -0.08 0.13 -0.04 2.70 2.69 1ceeA5 LEU 119 H -0.02 -0.07 -0.82 -0.55 8.37 6.91 1ceeA5 LEU 119 HA -0.01 0.22 0.79 -0.75 4.35 4.59 1ceeA5 LEU 119 HB2 -0.01 0.05 -0.02 -0.04 1.64 1.61 1ceeA5 LEU 119 HB3 -0.01 0.06 0.02 -0.04 1.64 1.66 1ceeA5 LEU 119 HG -0.00 0.08 -0.03 -0.04 1.64 1.64 1ceeA5 LEU 119 HD13 -0.01 0.01 -0.25 -0.04 0.93 0.64 1ceeA5 LEU 119 HD23 -0.01 -0.05 -0.06 -0.04 0.89 0.73 1ceeA5 ARG 120 H -0.02 0.00 -0.11 -0.55 8.46 7.77 1ceeA5 ARG 120 HA -0.01 0.06 0.36 -0.75 4.34 3.99 1ceeA5 ARG 120 HB2 -0.03 -0.00 0.25 -0.04 1.90 2.08 1ceeA5 ARG 120 HB3 -0.02 0.04 0.00 -0.04 1.80 1.79 1ceeA5 ARG 120 HG2 -0.01 0.00 0.07 -0.04 1.67 1.69 1ceeA5 ARG 120 HG3 -0.02 -0.03 -0.02 -0.04 1.67 1.56 1ceeA5 ARG 120 HD2 0.00 0.14 -0.02 -0.04 3.22 3.31 1ceeA5 ARG 120 HD3 -0.00 -0.05 -0.04 -0.04 3.22 3.08 1ceeA5 ASP 121 H -0.01 0.20 -0.67 -0.55 8.40 7.37 1ceeA5 ASP 121 HA -0.01 0.19 0.71 -0.75 4.63 4.77 1ceeA5 ASP 121 HB2 -0.01 0.01 0.08 -0.04 2.71 2.75 1ceeA5 ASP 121 HB3 -0.01 -0.02 -0.02 -0.04 2.70 2.61 1ceeA5 ASP 122 H -0.01 0.57 -0.39 -0.55 8.40 8.02 1ceeA5 ASP 122 HA -0.01 0.24 0.94 -0.75 4.63 5.05 1ceeA5 ASP 122 HB2 -0.01 0.14 0.12 -0.04 2.71 2.92 1ceeA5 ASP 122 HB3 -0.01 -0.01 0.31 -0.04 2.70 2.95 1ceeA5 PRO 123 HA -0.01 0.09 0.39 -0.51 4.44 4.41 1ceeA5 PRO 123 HB2 -0.01 0.06 -0.04 -0.04 2.28 2.25 1ceeA5 PRO 123 HB3 -0.01 0.09 0.08 -0.04 2.02 2.15 1ceeA5 PRO 123 HG2 -0.01 -0.03 0.12 -0.04 2.03 2.08 1ceeA5 PRO 123 HG3 -0.01 0.11 0.09 -0.04 2.03 2.18 1ceeA5 PRO 123 HD2 -0.01 0.10 0.32 -0.04 3.68 4.05 1ceeA5 PRO 123 HD3 -0.01 0.32 0.07 -0.04 3.65 3.99 1ceeA5 SER 124 H -0.01 0.19 -0.12 -0.55 8.46 7.98 1ceeA5 SER 124 HA -0.00 0.11 0.32 -0.75 4.49 4.16 1ceeA5 SER 124 HB2 -0.01 -0.03 0.01 -0.04 3.95 3.88 1ceeA5 SER 124 HB3 -0.00 0.06 0.03 -0.04 3.93 3.97 1ceeA5 THR 125 H -0.01 0.15 -0.50 -0.55 8.28 7.38 1ceeA5 THR 125 HA -0.00 0.17 0.76 -0.75 4.39 4.56 1ceeA5 THR 125 HB -0.00 -0.01 0.05 -0.04 4.32 4.32 1ceeA5 THR 125 HG23 -0.01 -0.02 -0.01 -0.04 1.22 1.15 1ceeA5 ILE 126 H -0.01 0.62 0.15 -0.55 8.25 8.46 1ceeA5 ILE 126 HA -0.01 -0.01 0.36 -0.75 4.18 3.77 1ceeA5 ILE 126 HB -0.01 -0.08 0.15 -0.04 1.89 1.91 1ceeA5 ILE 126 HG12 -0.01 -0.10 0.01 -0.04 1.49 1.34 1ceeA5 ILE 126 HG13 -0.01 0.15 0.11 -0.04 1.21 1.42 1ceeA5 ILE 126 HG23 -0.01 -0.00 -0.03 -0.04 0.93 0.84 1ceeA5 ILE 126 HD13 -0.01 -0.08 -0.47 -0.04 0.88 0.29 1ceeA5 GLU 127 H -0.00 0.85 -0.05 -0.55 8.60 8.85 1ceeA5 GLU 127 HA -0.00 0.06 0.45 -0.75 4.29 4.04 1ceeA5 GLU 127 HB2 -0.00 0.09 -0.02 -0.04 2.09 2.11 1ceeA5 GLU 127 HB3 -0.00 -0.01 0.01 -0.04 1.99 1.94 1ceeA5 GLU 127 HG2 -0.00 -0.09 0.02 -0.04 2.34 2.22 1ceeA5 GLU 127 HG3 -0.00 -0.06 -0.04 -0.04 2.34 2.19 1ceeA5 LYS 128 H -0.00 0.13 -0.60 -0.55 8.42 7.39 1ceeA5 LYS 128 HA -0.00 0.05 0.42 -0.75 4.32 4.04 1ceeA5 LYS 128 HB2 -0.00 0.29 0.28 -0.04 1.87 2.40 1ceeA5 LYS 128 HB3 -0.00 0.02 0.25 -0.04 1.79 2.01 1ceeA5 LYS 128 HG2 0.00 -0.05 -0.14 -0.04 1.46 1.23 1ceeA5 LYS 128 HG3 0.00 -0.01 0.07 -0.04 1.46 1.48 1ceeA5 LYS 128 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.65 1ceeA5 LYS 128 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.60 1ceeA5 LYS 128 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.97 1ceeA5 LYS 128 HE3 -0.00 0.11 0.06 -0.04 2.99 3.12 1ceeA5 LEU 129 H -0.00 0.56 -0.06 -0.55 8.37 8.32 1ceeA5 LEU 129 HA 0.00 0.14 0.82 -0.75 4.35 4.56 1ceeA5 LEU 129 HB2 0.01 -0.18 0.03 -0.04 1.64 1.46 1ceeA5 LEU 129 HB3 0.00 0.00 0.02 -0.04 1.64 1.63 1ceeA5 LEU 129 HG 0.00 0.32 0.04 -0.04 1.64 1.97 1ceeA5 LEU 129 HD13 -0.00 0.08 -0.30 -0.04 0.93 0.66 1ceeA5 LEU 129 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.76 1ceeA5 ALA 130 H -0.00 0.35 -0.14 -0.55 8.40 8.06 1ceeA5 ALA 130 HA -0.01 0.01 0.44 -0.75 4.34 4.03 1ceeA5 ALA 130 HB3 -0.01 -0.04 0.13 -0.04 1.41 1.45 1ceeA5 LYS 131 H -0.00 0.11 -0.84 -0.55 8.42 7.13 1ceeA5 LYS 131 HA -0.00 0.19 0.83 -0.75 4.32 4.58 1ceeA5 LYS 131 HB2 -0.00 -0.03 -0.16 -0.04 1.87 1.63 1ceeA5 LYS 131 HB3 -0.00 0.02 0.05 -0.04 1.79 1.82 1ceeA5 LYS 131 HG2 -0.00 -0.03 0.10 -0.04 1.46 1.49 1ceeA5 LYS 131 HG3 -0.00 0.02 0.11 -0.04 1.46 1.56 1ceeA5 LYS 131 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 1ceeA5 LYS 131 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.62 1ceeA5 LYS 131 HE2 -0.00 0.09 -0.10 -0.04 2.99 2.93 1ceeA5 LYS 131 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.87 1ceeA5 ASN 132 H 0.00 0.66 0.10 -0.55 8.53 8.74 1ceeA5 ASN 132 HA 0.00 0.21 1.01 -0.75 4.76 5.23 1ceeA5 ASN 132 HB2 0.00 -0.01 0.27 -0.04 2.88 3.11 1ceeA5 ASN 132 HB3 0.01 -0.07 0.00 -0.04 2.79 2.69 1ceeA5 ASN 132 HD21 0.00 0.19 0.02 -0.04 7.03 7.20 1ceeA5 ASN 132 HD22 0.00 -0.10 0.03 -0.04 7.74 7.63 1ceeA5 LYS 133 H 0.00 0.22 0.25 -0.55 8.42 8.34 1ceeA5 LYS 133 HA 0.01 0.07 0.28 -0.75 4.32 3.92 1ceeA5 LYS 133 HB2 0.02 -0.09 0.05 -0.04 1.87 1.81 1ceeA5 LYS 133 HB3 0.01 0.16 0.37 -0.04 1.79 2.30 1ceeA5 LYS 133 HG2 0.01 -0.04 -0.10 -0.04 1.46 1.29 1ceeA5 LYS 133 HG3 0.01 0.15 -0.63 -0.04 1.46 0.95 1ceeA5 LYS 133 HD2 0.01 -0.11 0.02 -0.04 1.69 1.56 1ceeA5 LYS 133 HD3 0.01 0.06 -0.16 -0.04 1.68 1.55 1ceeA5 LYS 133 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1ceeA5 LYS 133 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.88 1ceeA5 GLN 134 H 0.01 0.07 0.23 -0.55 8.47 8.23 1ceeA5 GLN 134 HA 0.01 0.20 0.94 -0.75 4.36 4.75 1ceeA5 GLN 134 HB2 0.01 -0.03 0.02 -0.04 2.15 2.12 1ceeA5 GLN 134 HB3 0.01 0.00 0.03 -0.04 2.02 2.02 1ceeA5 GLN 134 HG2 0.03 -0.10 0.10 -0.04 2.40 2.39 1ceeA5 GLN 134 HG3 0.03 0.12 -0.18 -0.04 2.39 2.31 1ceeA5 GLN 134 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 1ceeA5 GLN 134 HE22 0.02 0.08 0.02 -0.04 7.69 7.77 1ceeA5 LYS 135 H 0.00 0.13 0.06 -0.55 8.42 8.06 1ceeA5 LYS 135 HA -0.01 0.10 0.40 -0.75 4.32 4.05 1ceeA5 LYS 135 HB2 -0.03 0.07 0.01 -0.04 1.87 1.88 1ceeA5 LYS 135 HB3 -0.02 0.26 0.10 -0.04 1.79 2.09 1ceeA5 LYS 135 HG2 -0.02 -0.21 -0.19 -0.04 1.46 1.01 1ceeA5 LYS 135 HG3 -0.05 -0.00 -0.15 -0.04 1.46 1.22 1ceeA5 LYS 135 HD2 -0.02 -0.05 -0.13 -0.04 1.69 1.45 1ceeA5 LYS 135 HD3 -0.02 0.04 -0.10 -0.04 1.68 1.56 1ceeA5 LYS 135 HE2 -0.01 0.37 -0.25 -0.04 2.99 3.06 1ceeA5 LYS 135 HE3 -0.00 -0.18 -0.58 -0.04 2.99 2.18 1ceeA5 PRO 136 HA -0.02 0.19 0.63 -0.51 4.44 4.72 1ceeA5 PRO 136 HB2 -0.02 0.07 -0.06 -0.04 2.28 2.23 1ceeA5 PRO 136 HB3 -0.02 -0.06 0.06 -0.04 2.02 1.96 1ceeA5 PRO 136 HG2 -0.02 0.03 0.06 -0.04 2.03 2.06 1ceeA5 PRO 136 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 1ceeA5 PRO 136 HD2 -0.02 0.16 0.23 -0.04 3.68 4.00 1ceeA5 PRO 136 HD3 -0.01 0.12 0.16 -0.04 3.65 3.88 1ceeA5 ILE 137 H -0.02 0.45 0.30 -0.55 8.25 8.44 1ceeA5 ILE 137 HA -0.13 0.11 0.75 -0.75 4.18 4.16 1ceeA5 ILE 137 HB 0.11 -0.07 0.08 -0.04 1.89 1.97 1ceeA5 ILE 137 HG12 0.04 0.27 0.15 -0.04 1.49 1.91 1ceeA5 ILE 137 HG13 0.24 -0.04 -0.01 -0.04 1.21 1.36 1ceeA5 ILE 137 HG23 -0.18 0.02 -0.07 -0.04 0.93 0.66 1ceeA5 ILE 137 HD13 -0.35 0.03 -0.13 -0.04 0.88 0.38 1ceeA5 THR 138 H -0.07 0.14 0.17 -0.55 8.28 7.97 1ceeA5 THR 138 HA 0.02 0.23 0.60 -0.75 4.39 4.50 1ceeA5 THR 138 HB 0.01 0.07 0.13 -0.04 4.32 4.49 1ceeA5 THR 138 HG23 -0.03 0.06 0.04 -0.04 1.22 1.25 1ceeA5 PRO 139 HA 0.40 0.08 0.32 -0.51 4.44 4.73 1ceeA5 PRO 139 HB2 0.14 0.04 0.03 -0.04 2.28 2.45 1ceeA5 PRO 139 HB3 0.23 0.07 0.08 -0.04 2.02 2.35 1ceeA5 PRO 139 HG2 0.07 0.08 0.08 -0.04 2.03 2.22 1ceeA5 PRO 139 HG3 0.10 0.06 0.09 -0.04 2.03 2.24 1ceeA5 PRO 139 HD2 0.05 0.10 0.21 -0.04 3.68 4.00 1ceeA5 PRO 139 HD3 0.06 0.23 0.24 -0.04 3.65 4.14 1ceeA5 GLU 140 H 0.06 0.11 -0.30 -0.55 8.60 7.92 1ceeA5 GLU 140 HA 0.06 0.14 0.44 -0.75 4.29 4.17 1ceeA5 GLU 140 HB2 0.02 -0.04 0.04 -0.04 2.09 2.07 1ceeA5 GLU 140 HB3 0.03 0.09 -0.01 -0.04 1.99 2.05 1ceeA5 GLU 140 HG2 0.05 0.07 -0.01 -0.04 2.34 2.41 1ceeA5 GLU 140 HG3 0.05 -0.09 0.03 -0.04 2.34 2.29 1ceeA5 THR 141 H 0.00 0.05 -0.15 -0.55 8.28 7.63 1ceeA5 THR 141 HA 0.03 0.09 0.35 -0.75 4.39 4.11 1ceeA5 THR 141 HB -0.07 0.04 0.14 -0.04 4.32 4.39 1ceeA5 THR 141 HG23 -0.22 0.02 -0.04 -0.04 1.22 0.94 1ceeA5 ALA 142 H -0.05 0.44 -0.36 -0.55 8.40 7.88 1ceeA5 ALA 142 HA 0.09 0.07 0.44 -0.75 4.34 4.20 1ceeA5 ALA 142 HB3 -0.53 0.03 -0.07 -0.04 1.41 0.80 1ceeA5 GLU 143 H -0.41 0.52 -0.09 -0.55 8.60 8.07 1ceeA5 GLU 143 HA -0.12 -0.02 0.36 -0.75 4.29 3.75 1ceeA5 GLU 143 HB2 0.23 0.05 0.15 -0.04 2.09 2.47 1ceeA5 GLU 143 HB3 0.03 0.08 0.15 -0.04 1.99 2.21 1ceeA5 GLU 143 HG2 0.06 0.02 -0.12 -0.04 2.34 2.27 1ceeA5 GLU 143 HG3 0.12 -0.03 0.06 -0.04 2.34 2.44 1ceeA5 LYS 144 H -0.05 0.42 -0.59 -0.55 8.42 7.64 1ceeA5 LYS 144 HA -0.00 0.04 0.37 -0.75 4.32 3.96 1ceeA5 LYS 144 HB2 0.02 -0.00 0.08 -0.04 1.87 1.93 1ceeA5 LYS 144 HB3 0.03 0.25 0.17 -0.04 1.79 2.20 1ceeA5 LYS 144 HG2 0.01 0.01 -0.10 -0.04 1.46 1.34 1ceeA5 LYS 144 HG3 0.00 -0.02 0.03 -0.04 1.46 1.43 1ceeA5 LYS 144 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 1ceeA5 LYS 144 HD3 0.04 -0.02 0.00 -0.04 1.68 1.66 1ceeA5 LYS 144 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1ceeA5 LYS 144 HE3 0.01 0.00 -0.02 -0.04 2.99 2.95 1ceeA5 LEU 145 H -0.08 0.36 -0.11 -0.55 8.37 8.00 1ceeA5 LEU 145 HA -0.12 0.05 0.45 -0.75 4.35 3.98 1ceeA5 LEU 145 HB2 -0.24 0.05 0.08 -0.04 1.64 1.50 1ceeA5 LEU 145 HB3 -0.29 0.00 0.03 -0.04 1.64 1.34 1ceeA5 LEU 145 HG -0.18 0.11 0.21 -0.04 1.64 1.74 1ceeA5 LEU 145 HD13 -1.39 -0.03 -0.00 -0.04 0.93 -0.53 1ceeA5 LEU 145 HD23 -0.23 0.02 0.03 -0.04 0.89 0.66 1ceeA5 ALA 146 H -0.09 0.49 -0.17 -0.55 8.40 8.08 1ceeA5 ALA 146 HA 0.03 0.02 0.31 -0.75 4.34 3.95 1ceeA5 ALA 146 HB3 0.08 -0.01 -0.03 -0.04 1.41 1.41 1ceeA5 ARG 147 H -0.01 0.31 -0.60 -0.55 8.46 7.61 1ceeA5 ARG 147 HA 0.03 0.18 0.76 -0.75 4.34 4.56 1ceeA5 ARG 147 HB2 0.01 0.08 0.16 -0.04 1.90 2.11 1ceeA5 ARG 147 HB3 0.02 -0.05 -0.01 -0.04 1.80 1.71 1ceeA5 ARG 147 HG2 0.03 0.01 0.01 -0.04 1.67 1.68 1ceeA5 ARG 147 HG3 0.04 -0.01 -0.11 -0.04 1.67 1.56 1ceeA5 ARG 147 HD2 0.04 -0.04 -0.04 -0.04 3.22 3.13 1ceeA5 ARG 147 HD3 0.03 -0.03 -0.12 -0.04 3.22 3.06 1ceeA5 ASP 148 H -0.02 0.63 0.18 -0.55 8.40 8.64 1ceeA5 ASP 148 HA -0.01 0.06 0.60 -0.75 4.63 4.53 1ceeA5 ASP 148 HB2 -0.03 0.09 0.11 -0.04 2.71 2.83 1ceeA5 ASP 148 HB3 -0.05 -0.01 0.06 -0.04 2.70 2.65 1ceeA5 LEU 149 H -0.02 0.55 -0.13 -0.55 8.37 8.22 1ceeA5 LEU 149 HA -0.03 0.18 0.77 -0.75 4.35 4.51 1ceeA5 LEU 149 HB2 -0.04 0.06 0.05 -0.04 1.64 1.67 1ceeA5 LEU 149 HB3 -0.10 -0.02 0.14 -0.04 1.64 1.61 1ceeA5 LEU 149 HG -0.09 -0.06 -0.11 -0.04 1.64 1.34 1ceeA5 LEU 149 HD13 -0.15 -0.04 -0.01 -0.04 0.93 0.69 1ceeA5 LEU 149 HD23 -0.13 0.00 0.05 -0.04 0.89 0.77 1ceeA5 LYS 150 H 0.04 0.19 -0.67 -0.55 8.42 7.43 1ceeA5 LYS 150 HA 0.06 0.04 0.26 -0.75 4.32 3.93 1ceeA5 LYS 150 HB2 0.18 0.23 -0.11 -0.04 1.87 2.13 1ceeA5 LYS 150 HB3 0.10 -0.02 0.15 -0.04 1.79 1.97 1ceeA5 LYS 150 HG2 0.05 -0.02 -0.02 -0.04 1.46 1.42 1ceeA5 LYS 150 HG3 0.05 -0.02 -0.31 -0.04 1.46 1.14 1ceeA5 LYS 150 HD2 0.06 0.01 -0.01 -0.04 1.69 1.71 1ceeA5 LYS 150 HD3 0.04 -0.08 -0.03 -0.04 1.68 1.57 1ceeA5 LYS 150 HE2 0.09 0.03 -0.16 -0.04 2.99 2.91 1ceeA5 LYS 150 HE3 0.12 0.11 -0.03 -0.04 2.99 3.15 1ceeA5 ALA 151 H 0.10 -0.04 -0.46 -0.55 8.40 7.45 1ceeA5 ALA 151 HA 0.26 -0.00 0.45 -0.75 4.34 4.29 1ceeA5 ALA 151 HB3 0.11 -0.00 0.15 -0.04 1.41 1.63 1ceeA5 VAL 152 H 0.08 0.05 0.20 -0.55 8.24 8.02 1ceeA5 VAL 152 HA 0.02 0.15 0.42 -0.75 4.13 3.96 1ceeA5 VAL 152 HB 0.00 0.04 0.04 -0.04 2.12 2.16 1ceeA5 VAL 152 HG13 -0.06 -0.03 0.12 -0.04 0.97 0.96 1ceeA5 VAL 152 HG23 0.03 -0.02 -0.20 -0.04 0.95 0.72 1ceeA5 LYS 153 H 0.08 0.12 -0.23 -0.55 8.42 7.83 1ceeA5 LYS 153 HA 0.08 0.08 0.30 -0.75 4.32 4.02 1ceeA5 LYS 153 HB2 0.02 0.01 -0.54 -0.04 1.87 1.32 1ceeA5 LYS 153 HB3 0.02 -0.07 -0.20 -0.04 1.79 1.51 1ceeA5 LYS 153 HG2 0.04 0.12 0.26 -0.04 1.46 1.83 1ceeA5 LYS 153 HG3 0.02 0.00 0.04 -0.04 1.46 1.48 1ceeA5 LYS 153 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.60 1ceeA5 LYS 153 HD3 0.04 -0.07 0.07 -0.04 1.68 1.68 1ceeA5 LYS 153 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1ceeA5 LYS 153 HE3 0.00 -0.07 -0.00 -0.04 2.99 2.88 1ceeA5 TYR 154 H 0.15 0.18 0.11 -0.55 8.29 8.19 1ceeA5 TYR 154 HA 0.04 0.16 0.89 -0.75 4.56 4.90 1ceeA5 TYR 154 HB2 0.05 0.02 -0.03 -0.04 3.06 3.07 1ceeA5 TYR 154 HB3 0.04 0.01 0.13 -0.04 2.98 3.12 1ceeA5 TYR 154 HD2 0.08 0.05 -0.08 -0.04 7.15 7.16 1ceeA5 TYR 154 HE2 0.10 -0.06 -0.07 -0.04 6.85 6.77 1ceeA5 VAL 155 H 0.05 0.65 0.24 -0.55 8.24 8.62 1ceeA5 VAL 155 HA -0.44 0.06 0.75 -0.75 4.13 3.75 1ceeA5 VAL 155 HB -0.14 -0.02 -0.08 -0.04 2.12 1.85 1ceeA5 VAL 155 HG13 -0.09 0.00 -0.41 -0.04 0.97 0.43 1ceeA5 VAL 155 HG23 -0.09 0.07 -0.05 -0.04 0.95 0.84 1ceeA5 GLU 156 H -0.34 0.16 0.13 -0.55 8.60 8.01 1ceeA5 GLU 156 HA -0.07 -0.09 0.97 -0.75 4.29 4.35 1ceeA5 GLU 156 HB2 -0.04 0.13 0.12 -0.04 2.09 2.26 1ceeA5 GLU 156 HB3 -0.04 -0.02 0.04 -0.04 1.99 1.92 1ceeA5 GLU 156 HG2 -0.07 0.01 -0.22 -0.04 2.34 2.01 1ceeA5 GLU 156 HG3 -0.03 -0.02 -0.06 -0.04 2.34 2.19 1ceeA5 CYS 157 H -0.07 0.44 0.15 -0.55 8.50 8.47 1ceeA5 CYS 157 HA -0.03 0.29 0.50 -0.75 4.58 4.58 1ceeA5 CYS 157 HB2 -0.00 -0.06 -0.13 -0.04 2.97 2.73 1ceeA5 CYS 157 HB3 -0.05 0.29 -0.41 -0.04 2.97 2.76 1ceeA5 SER 158 H 0.00 0.32 0.16 -0.55 8.46 8.39 1ceeA5 SER 158 HA 0.01 0.22 0.78 -0.75 4.49 4.75 1ceeA5 SER 158 HB2 -0.01 -0.20 0.21 -0.04 3.95 3.91 1ceeA5 SER 158 HB3 -0.00 0.06 0.09 -0.04 3.93 4.04 1ceeA5 ALA 159 H 0.08 0.05 0.23 -0.55 8.40 8.21 1ceeA5 ALA 159 HA 0.13 0.34 0.90 -0.75 4.34 4.95 1ceeA5 ALA 159 HB3 0.19 0.04 -0.06 -0.04 1.41 1.54 1ceeA5 LEU 160 H 0.08 -0.18 0.17 -0.55 8.37 7.89 1ceeA5 LEU 160 HA -0.19 0.24 0.47 -0.75 4.35 4.12 1ceeA5 LEU 160 HB2 -0.00 -0.01 0.17 -0.04 1.64 1.76 1ceeA5 LEU 160 HB3 -0.02 -0.21 0.17 -0.04 1.64 1.53 1ceeA5 LEU 160 HG -0.06 -0.01 0.02 -0.04 1.64 1.54 1ceeA5 LEU 160 HD13 -0.09 0.02 -0.21 -0.04 0.93 0.61 1ceeA5 LEU 160 HD23 -0.25 0.03 0.04 -0.04 0.89 0.67 1ceeA5 THR 161 H -0.00 -0.21 -0.07 -0.55 8.28 7.45 1ceeA5 THR 161 HA -0.03 0.32 0.66 -0.75 4.39 4.58 1ceeA5 THR 161 HB -0.01 -0.19 -0.05 -0.04 4.32 4.03 1ceeA5 THR 161 HG23 -0.02 0.05 -0.04 -0.04 1.22 1.18 1ceeA5 GLN 162 H 0.03 -0.23 -0.45 -0.55 8.47 7.27 1ceeA5 GLN 162 HA 0.05 0.27 0.25 -0.75 4.36 4.18 1ceeA5 GLN 162 HB2 0.03 0.26 0.17 -0.04 2.15 2.57 1ceeA5 GLN 162 HB3 0.05 -0.03 0.14 -0.04 2.02 2.15 1ceeA5 GLN 162 HG2 0.09 0.00 -0.13 -0.04 2.40 2.32 1ceeA5 GLN 162 HG3 0.04 -0.04 -0.84 -0.04 2.39 1.51 1ceeA5 GLN 162 HE21 0.01 0.04 -0.14 -0.04 6.97 6.84 1ceeA5 GLN 162 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 1ceeA5 LYS 163 H 0.01 -0.16 -0.24 -0.55 8.42 7.47 1ceeA5 LYS 163 HA -0.00 0.14 0.43 -0.75 4.32 4.13 1ceeA5 LYS 163 HB2 -0.01 0.07 -0.02 -0.04 1.87 1.86 1ceeA5 LYS 163 HB3 -0.01 -0.18 0.04 -0.04 1.79 1.59 1ceeA5 LYS 163 HG2 -0.02 0.01 -0.09 -0.04 1.46 1.32 1ceeA5 LYS 163 HG3 -0.03 0.09 -0.29 -0.04 1.46 1.18 1ceeA5 LYS 163 HD2 -0.01 -0.03 0.08 -0.04 1.69 1.68 1ceeA5 LYS 163 HD3 -0.02 0.04 -0.03 -0.04 1.68 1.64 1ceeA5 LYS 163 HE2 -0.04 0.08 -0.33 -0.04 2.99 2.67 1ceeA5 LYS 163 HE3 -0.02 -0.09 0.07 -0.04 2.99 2.91 1ceeA5 GLY 164 H -0.00 0.21 0.24 -0.55 8.43 8.33 1ceeA5 GLY 164 HA2 -0.00 -0.01 0.39 -0.51 4.01 3.87 1ceeA5 GLY 164 HA3 -0.03 0.17 0.41 -0.51 4.01 4.05 1ceeA5 LEU 165 H 0.03 0.37 -0.54 -0.55 8.37 7.69 1ceeA5 LEU 165 HA 0.05 0.04 0.27 -0.75 4.35 3.96 1ceeA5 LEU 165 HB2 0.07 -0.12 -0.07 -0.04 1.64 1.47 1ceeA5 LEU 165 HB3 0.09 0.08 0.05 -0.04 1.64 1.81 1ceeA5 LEU 165 HG 0.20 0.03 -0.33 -0.04 1.64 1.49 1ceeA5 LEU 165 HD13 0.14 -0.02 -0.07 -0.04 0.93 0.94 1ceeA5 LEU 165 HD23 0.10 -0.02 -0.16 -0.04 0.89 0.78 1ceeA5 LYS 166 H 0.09 0.08 -0.13 -0.55 8.42 7.92 1ceeA5 LYS 166 HA 0.42 0.16 0.49 -0.75 4.32 4.63 1ceeA5 LYS 166 HB2 0.14 0.08 0.07 -0.04 1.87 2.12 1ceeA5 LYS 166 HB3 0.10 -0.05 0.03 -0.04 1.79 1.83 1ceeA5 LYS 166 HG2 0.18 -0.02 -0.17 -0.04 1.46 1.40 1ceeA5 LYS 166 HG3 0.33 0.05 0.01 -0.04 1.46 1.81 1ceeA5 LYS 166 HD2 0.04 0.08 -0.00 -0.04 1.69 1.76 1ceeA5 LYS 166 HD3 0.05 -0.03 -0.02 -0.04 1.68 1.64 1ceeA5 LYS 166 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.96 1ceeA5 LYS 166 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.92 1ceeA5 ASN 167 H 0.05 0.01 -0.21 -0.55 8.53 7.82 1ceeA5 ASN 167 HA 0.03 0.09 0.25 -0.75 4.76 4.38 1ceeA5 ASN 167 HB2 -0.01 -0.04 0.07 -0.04 2.88 2.86 1ceeA5 ASN 167 HB3 -0.03 0.09 -0.10 -0.04 2.79 2.70 1ceeA5 ASN 167 HD21 -0.03 0.01 0.02 -0.04 7.03 6.99 1ceeA5 ASN 167 HD22 -0.01 0.03 0.01 -0.04 7.74 7.73 1ceeA5 VAL 168 H -0.04 0.35 -0.43 -0.55 8.24 7.57 1ceeA5 VAL 168 HA -0.12 0.07 0.18 -0.75 4.13 3.51 1ceeA5 VAL 168 HB -0.21 -0.03 -0.02 -0.04 2.12 1.82 1ceeA5 VAL 168 HG13 -0.30 -0.01 -0.23 -0.04 0.97 0.38 1ceeA5 VAL 168 HG23 -0.09 -0.01 -0.16 -0.04 0.95 0.65 1ceeA5 PHE 169 H -0.20 0.28 -0.17 -0.55 8.34 7.70 1ceeA5 PHE 169 HA -0.24 -0.00 0.33 -0.75 4.62 3.96 1ceeA5 PHE 169 HB2 -1.94 0.13 0.06 -0.04 3.15 1.36 1ceeA5 PHE 169 HB3 -0.69 -0.01 -0.09 -0.04 3.06 2.23 1ceeA5 PHE 169 HD2 -0.43 0.10 -0.03 -0.04 7.28 6.88 1ceeA5 PHE 169 HE2 -0.04 -0.03 -0.19 -0.04 7.38 7.08 1ceeA5 PHE 169 HZ -0.01 -0.05 -0.18 -0.04 7.32 7.04 1ceeA5 ASP 170 H 0.01 0.50 -0.33 -0.55 8.40 8.04 1ceeA5 ASP 170 HA 0.12 -0.04 0.29 -0.75 4.63 4.24 1ceeA5 ASP 170 HB2 0.09 0.16 0.05 -0.04 2.71 2.97 1ceeA5 ASP 170 HB3 0.05 0.01 -0.10 -0.04 2.70 2.62 1ceeA5 GLU 171 H -0.03 0.50 -0.52 -0.55 8.60 8.01 1ceeA5 GLU 171 HA -0.01 0.06 0.49 -0.75 4.29 4.09 1ceeA5 GLU 171 HB2 -0.05 0.16 0.07 -0.04 2.09 2.23 1ceeA5 GLU 171 HB3 -0.03 -0.06 -0.16 -0.04 1.99 1.70 1ceeA5 GLU 171 HG2 -0.02 -0.06 -0.15 -0.04 2.34 2.06 1ceeA5 GLU 171 HG3 -0.01 0.03 -0.06 -0.04 2.34 2.25 1ceeA5 ALA 172 H -0.05 0.38 -0.12 -0.55 8.40 8.06 1ceeA5 ALA 172 HA -0.03 0.05 0.39 -0.75 4.34 3.99 1ceeA5 ALA 172 HB3 -0.08 -0.02 0.05 -0.04 1.41 1.32 1ceeA5 ILE 173 H 0.05 0.46 0.04 -0.55 8.25 8.25 1ceeA5 ILE 173 HA 0.04 -0.02 0.30 -0.75 4.18 3.74 1ceeA5 ILE 173 HB 0.06 0.06 0.02 -0.04 1.89 1.98 1ceeA5 ILE 173 HG12 0.13 -0.06 -0.03 -0.04 1.49 1.49 1ceeA5 ILE 173 HG13 0.12 -0.07 0.03 -0.04 1.21 1.26 1ceeA5 ILE 173 HG23 0.04 -0.00 -0.15 -0.04 0.93 0.78 1ceeA5 ILE 173 HD13 0.21 0.00 -0.16 -0.04 0.88 0.89 1ceeA5 LEU 174 H 0.01 0.27 -0.39 -0.55 8.37 7.72 1ceeA5 LEU 174 HA -0.02 -0.04 0.25 -0.75 4.35 3.79 1ceeA5 LEU 174 HB2 -0.01 -0.08 0.09 -0.04 1.64 1.61 1ceeA5 LEU 174 HB3 -0.00 0.13 0.08 -0.04 1.64 1.80 1ceeA5 LEU 174 HG -0.01 0.10 -0.31 -0.04 1.64 1.38 1ceeA5 LEU 174 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.87 1ceeA5 LEU 174 HD23 -0.00 -0.03 -0.03 -0.04 0.89 0.78 1ceeA5 ALA 175 H -0.01 0.25 -0.77 -0.55 8.40 7.33 1ceeA5 ALA 175 HA -0.02 0.11 0.70 -0.75 4.34 4.38 1ceeA5 ALA 175 HB3 -0.02 -0.00 0.11 -0.04 1.41 1.46 1ceeA5 ALA 176 H -0.01 0.79 0.20 -0.55 8.40 8.83 1ceeA5 ALA 176 HA -0.04 0.02 0.28 -0.75 4.34 3.84 1ceeA5 ALA 176 HB3 -0.03 -0.09 0.04 -0.04 1.41 1.30 1ceeA5 LEU 177 H 0.00 0.40 -0.45 -0.55 8.37 7.78 1ceeA5 LEU 177 HA 0.03 0.06 0.53 -0.75 4.35 4.21 1ceeA5 LEU 177 HB2 0.01 0.09 -0.07 -0.04 1.64 1.64 1ceeA5 LEU 177 HB3 0.05 -0.08 0.11 -0.04 1.64 1.67 1ceeA5 LEU 177 HG 0.06 -0.10 -0.10 -0.04 1.64 1.46 1ceeA5 LEU 177 HD13 0.03 -0.03 -0.17 -0.04 0.93 0.71 1ceeA5 LEU 177 HD23 0.17 0.00 -0.08 -0.04 0.89 0.94 1ceeA5 GLU 178 H 0.03 0.15 0.17 -0.55 8.60 8.40 1ceeA5 GLU 178 HA 0.00 0.14 0.56 -0.75 4.29 4.24 1ceeA5 GLU 178 HB2 -0.00 -0.05 0.09 -0.04 2.09 2.09 1ceeA5 GLU 178 HB3 -0.00 0.16 -0.34 -0.04 1.99 1.77 1ceeA5 GLU 178 HG2 0.02 -0.01 -0.11 -0.04 2.34 2.19 1ceeA5 GLU 178 HG3 0.01 -0.03 -0.16 -0.04 2.34 2.12 1ceeA5 PRO 179 HA 0.01 0.05 0.17 -0.51 4.44 4.16 1ceeA5 PRO 179 HB2 0.01 0.02 0.07 -0.04 2.28 2.33 1ceeA5 PRO 179 HB3 0.01 0.00 0.09 -0.04 2.02 2.07 1ceeA5 PRO 179 HG2 0.00 0.04 0.05 -0.04 2.03 2.09 1ceeA5 PRO 179 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 1ceeA5 PRO 179 HD2 -0.00 0.19 0.22 -0.04 3.68 4.05 1ceeA5 PRO 179 HD3 0.00 0.13 0.14 -0.04 3.65 3.87