============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 32 0.840 -35.156 -11.990 28.717 -99.200 -91.000 TRP 35 1.040 -22.831 -11.150 23.546 -99.200 -91.000 TRP6 35 1.020 -21.040 -12.628 23.971 -99.200 -91.000 TYR 36 0.840 -22.006 -8.214 31.674 -99.200 -91.000 TYR 49 0.840 -30.452 -3.601 26.197 -99.200 -91.000 PHE 62 1.000 -17.250 -3.392 20.596 -99.200 -91.000 TYR 71 0.840 -28.460 -16.201 22.112 -99.200 -91.000 PHE 73 1.000 -18.847 -8.865 21.276 -99.200 -91.000 TYR 86 0.840 -14.431 -7.878 24.313 -99.200 -91.000 TYR 87 0.840 -15.618 -12.803 31.414 -99.200 -91.000 TYR 91 0.840 -31.208 -10.305 30.161 -99.200 -91.000 TYR 96 0.840 -29.679 -13.426 36.548 -99.200 -91.000 PHE 98 1.000 -20.883 -13.426 33.954 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1breE1 ASP 1 HA 0.03 0.04 0.11 -0.75 4.63 4.07 1breE1 ASP 1 HB2 0.03 -0.05 -0.01 -0.04 2.71 2.64 1breE1 ASP 1 HB3 0.03 -0.03 -0.05 -0.04 2.70 2.62 1breE1 ILE 2 H 0.04 0.21 -0.00 -0.55 8.25 7.95 1breE1 ILE 2 HA 0.03 0.23 1.04 -0.75 4.18 4.72 1breE1 ILE 2 HB 0.03 -0.01 0.13 -0.04 1.89 1.99 1breE1 ILE 2 HG12 0.02 0.08 -0.11 -0.04 1.49 1.44 1breE1 ILE 2 HG13 0.03 0.04 -0.25 -0.04 1.21 1.00 1breE1 ILE 2 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.72 1breE1 ILE 2 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.77 1breE1 GLN 3 H 0.03 0.22 0.03 -0.55 8.47 8.20 1breE1 GLN 3 HA 0.04 0.05 0.38 -0.75 4.36 4.07 1breE1 GLN 3 HB2 0.03 -0.06 0.12 -0.04 2.15 2.21 1breE1 GLN 3 HB3 0.04 0.06 -0.00 -0.04 2.02 2.07 1breE1 GLN 3 HG2 0.03 0.05 0.06 -0.04 2.40 2.49 1breE1 GLN 3 HG3 0.03 0.02 0.02 -0.04 2.39 2.41 1breE1 GLN 3 HE21 0.03 0.02 -0.06 -0.04 6.97 6.92 1breE1 GLN 3 HE22 0.03 0.01 0.01 -0.04 7.69 7.70 1breE1 MET 4 H 0.05 0.19 0.25 -0.55 8.47 8.41 1breE1 MET 4 HA 0.04 0.25 1.02 -0.75 4.52 5.07 1breE1 MET 4 HB2 0.03 0.03 -0.02 -0.04 2.15 2.15 1breE1 MET 4 HB3 0.05 -0.02 -0.27 -0.04 2.03 1.76 1breE1 MET 4 HG2 -0.07 -0.03 -0.26 -0.04 2.63 2.23 1breE1 MET 4 HG3 -0.00 0.03 -0.09 -0.04 2.56 2.46 1breE1 MET 4 HE3 -0.09 -0.02 -0.23 -0.04 2.10 1.72 1breE1 THR 5 H 0.07 0.65 0.27 -0.55 8.28 8.72 1breE1 THR 5 HA 0.08 0.18 1.11 -0.75 4.39 5.00 1breE1 THR 5 HB 0.07 -0.13 0.19 -0.04 4.32 4.42 1breE1 THR 5 HG23 0.07 0.01 -0.14 -0.04 1.22 1.12 1breE1 GLN 6 H 0.10 0.13 0.23 -0.55 8.47 8.39 1breE1 GLN 6 HA 0.18 0.47 1.25 -0.75 4.36 5.51 1breE1 GLN 6 HB2 0.16 -0.13 -0.00 -0.04 2.15 2.13 1breE1 GLN 6 HB3 0.15 -0.10 0.07 -0.04 2.02 2.10 1breE1 GLN 6 HG2 0.23 0.13 -0.10 -0.04 2.40 2.61 1breE1 GLN 6 HG3 0.41 0.10 -0.03 -0.04 2.39 2.82 1breE1 GLN 6 HE21 0.54 -0.17 -0.17 -0.04 6.97 7.12 1breE1 GLN 6 HE22 1.05 0.04 -0.25 -0.04 7.69 8.50 1breE1 SER 7 H 0.17 0.62 0.41 -0.55 8.46 9.12 1breE1 SER 7 HA 0.08 0.08 0.72 -0.75 4.49 4.62 1breE1 SER 7 HB2 0.08 -0.03 -0.06 -0.04 3.95 3.90 1breE1 SER 7 HB3 0.06 -0.01 0.02 -0.04 3.93 3.96 1breE1 PRO 8 HA 0.06 0.08 0.43 -0.51 4.44 4.49 1breE1 PRO 8 HB2 0.03 -0.16 0.25 -0.04 2.28 2.37 1breE1 PRO 8 HB3 0.03 0.01 0.15 -0.04 2.02 2.18 1breE1 PRO 8 HG2 0.04 -0.00 -0.36 -0.04 2.03 1.66 1breE1 PRO 8 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 1breE1 PRO 8 HD2 0.04 0.07 0.22 -0.04 3.68 3.98 1breE1 PRO 8 HD3 0.03 0.12 0.21 -0.04 3.65 3.97 1breE1 SER 9 H 0.04 0.07 0.19 -0.55 8.46 8.22 1breE1 SER 9 HA 0.04 0.20 0.59 -0.75 4.49 4.58 1breE1 SER 9 HB2 0.03 -0.07 0.18 -0.04 3.95 4.05 1breE1 SER 9 HB3 0.03 0.02 0.04 -0.04 3.93 3.98 1breE1 SER 10 H 0.03 0.07 0.15 -0.55 8.46 8.16 1breE1 SER 10 HA 0.03 0.27 0.77 -0.75 4.49 4.81 1breE1 SER 10 HB2 0.02 -0.06 -0.09 -0.04 3.95 3.79 1breE1 SER 10 HB3 0.02 -0.03 -0.05 -0.04 3.93 3.83 1breE1 LEU 11 H 0.03 0.53 0.13 -0.55 8.37 8.51 1breE1 LEU 11 HA 0.01 0.05 0.67 -0.75 4.35 4.33 1breE1 LEU 11 HB2 0.02 0.09 -0.21 -0.04 1.64 1.50 1breE1 LEU 11 HB3 0.02 -0.00 -0.05 -0.04 1.64 1.57 1breE1 LEU 11 HG -0.01 0.02 -0.05 -0.04 1.64 1.56 1breE1 LEU 11 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 1breE1 LEU 11 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.68 1breE1 SER 12 H 0.01 0.19 0.13 -0.55 8.46 8.24 1breE1 SER 12 HA 0.01 0.61 1.07 -0.75 4.49 5.42 1breE1 SER 12 HB2 0.01 -0.08 0.06 -0.04 3.95 3.89 1breE1 SER 12 HB3 0.01 0.17 -0.05 -0.04 3.93 4.02 1breE1 ALA 13 H -0.00 0.57 0.26 -0.55 8.40 8.68 1breE1 ALA 13 HA -0.01 0.10 0.60 -0.75 4.34 4.28 1breE1 ALA 13 HB3 -0.03 -0.00 -0.05 -0.04 1.41 1.29 1breE1 SER 14 H -0.02 0.14 0.14 -0.55 8.46 8.17 1breE1 SER 14 HA -0.01 0.11 0.64 -0.75 4.49 4.47 1breE1 SER 14 HB2 -0.02 0.03 -0.16 -0.04 3.95 3.76 1breE1 SER 14 HB3 -0.01 0.06 0.05 -0.04 3.93 3.98 1breE1 VAL 15 H -0.01 0.14 0.12 -0.55 8.24 7.94 1breE1 VAL 15 HA -0.02 0.06 0.13 -0.75 4.13 3.54 1breE1 VAL 15 HB -0.01 0.06 0.21 -0.04 2.12 2.34 1breE1 VAL 15 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.84 1breE1 VAL 15 HG23 -0.01 -0.01 0.12 -0.04 0.95 1.02 1breE1 GLY 16 H -0.05 0.23 0.54 -0.55 8.43 8.60 1breE1 GLY 16 HA2 -0.05 0.06 0.35 -0.51 4.01 3.86 1breE1 GLY 16 HA3 -0.04 0.03 0.48 -0.51 4.01 3.97 1breE1 ASP 17 H -0.05 0.36 0.23 -0.55 8.40 8.39 1breE1 ASP 17 HA -0.06 0.21 0.65 -0.75 4.63 4.67 1breE1 ASP 17 HB2 -0.05 0.01 0.19 -0.04 2.71 2.82 1breE1 ASP 17 HB3 -0.05 -0.11 0.28 -0.04 2.70 2.78 1breE1 ARG 18 H -0.07 0.07 0.19 -0.55 8.46 8.10 1breE1 ARG 18 HA -0.14 0.45 0.93 -0.75 4.34 4.83 1breE1 ARG 18 HB2 -0.08 -0.10 0.13 -0.04 1.90 1.82 1breE1 ARG 18 HB3 -0.11 -0.02 -0.05 -0.04 1.80 1.58 1breE1 ARG 18 HG2 -0.12 0.07 0.11 -0.04 1.67 1.68 1breE1 ARG 18 HG3 -0.09 0.09 -0.03 -0.04 1.67 1.59 1breE1 ARG 18 HD2 -0.08 0.00 0.02 -0.04 3.22 3.12 1breE1 ARG 18 HD3 -0.06 -0.07 0.02 -0.04 3.22 3.07 1breE1 VAL 19 H -0.19 0.54 0.14 -0.55 8.24 8.18 1breE1 VAL 19 HA -0.09 0.12 0.70 -0.75 4.13 4.11 1breE1 VAL 19 HB -0.22 -0.06 0.11 -0.04 2.12 1.91 1breE1 VAL 19 HG13 -0.10 0.01 -0.18 -0.04 0.97 0.65 1breE1 VAL 19 HG23 -0.10 0.01 -0.28 -0.04 0.95 0.53 1breE1 THR 20 H -0.08 0.25 0.04 -0.55 8.28 7.95 1breE1 THR 20 HA -0.16 0.52 1.04 -0.75 4.39 5.03 1breE1 THR 20 HB -0.11 -0.02 -0.02 -0.04 4.32 4.14 1breE1 THR 20 HG23 -0.05 -0.02 0.05 -0.04 1.22 1.17 1breE1 ILE 21 H -0.05 0.28 0.22 -0.55 8.25 8.16 1breE1 ILE 21 HA 0.04 0.30 1.11 -0.75 4.18 4.88 1breE1 ILE 21 HB 0.08 0.16 0.06 -0.04 1.89 2.15 1breE1 ILE 21 HG12 -0.29 -0.12 -0.16 -0.04 1.49 0.88 1breE1 ILE 21 HG13 0.22 0.09 -0.50 -0.04 1.21 0.98 1breE1 ILE 21 HG23 0.06 -0.02 -0.22 -0.04 0.93 0.72 1breE1 ILE 21 HD13 0.29 -0.02 -0.20 -0.04 0.88 0.91 1breE1 THR 22 H 0.13 0.55 0.39 -0.55 8.28 8.80 1breE1 THR 22 HA 0.24 0.25 1.30 -0.75 4.39 5.43 1breE1 THR 22 HB 0.09 -0.03 -0.09 -0.04 4.32 4.25 1breE1 THR 22 HG23 0.10 0.00 -0.09 -0.04 1.22 1.19 1breE1 CYS 23 H 0.30 0.75 0.36 -0.55 8.50 9.36 1breE1 CYS 23 HA 0.19 0.58 0.97 -0.75 4.58 5.55 1breE1 CYS 23 HB2 0.40 -0.00 -0.06 -0.04 2.97 3.27 1breE1 CYS 23 HB3 0.10 -0.03 -0.13 -0.04 2.97 2.88 1breE1 GLN 24 H 0.12 0.43 0.37 -0.55 8.47 8.85 1breE1 GLN 24 HA 0.12 0.29 1.01 -0.75 4.36 5.02 1breE1 GLN 24 HB2 0.07 -0.04 0.08 -0.04 2.15 2.22 1breE1 GLN 24 HB3 0.07 -0.07 0.08 -0.04 2.02 2.06 1breE1 GLN 24 HG2 0.05 0.05 0.17 -0.04 2.40 2.63 1breE1 GLN 24 HG3 0.04 -0.04 0.07 -0.04 2.39 2.42 1breE1 GLN 24 HE21 0.03 -0.04 -0.14 -0.04 6.97 6.77 1breE1 GLN 24 HE22 0.04 0.11 -0.37 -0.04 7.69 7.43 1breE1 ALA 25 H 0.08 0.49 0.27 -0.55 8.40 8.69 1breE1 ALA 25 HA 0.06 0.27 1.05 -0.75 4.34 4.96 1breE1 ALA 25 HB3 0.09 -0.02 -0.02 -0.04 1.41 1.41 1breE1 SER 26 H 0.04 0.71 0.19 -0.55 8.46 8.85 1breE1 SER 26 HA 0.03 0.04 0.40 -0.75 4.49 4.21 1breE1 SER 26 HB2 0.02 0.02 0.14 -0.04 3.95 4.10 1breE1 SER 26 HB3 0.03 -0.01 0.15 -0.04 3.93 4.06 1breE1 GLN 27 H 0.03 0.10 -0.50 -0.55 8.47 7.55 1breE1 GLN 27 HA 0.01 0.16 0.79 -0.75 4.36 4.57 1breE1 GLN 27 HB2 0.02 -0.02 -0.22 -0.04 2.15 1.89 1breE1 GLN 27 HB3 0.01 -0.05 -0.14 -0.04 2.02 1.80 1breE1 GLN 27 HG2 0.00 0.06 -0.14 -0.04 2.40 2.28 1breE1 GLN 27 HG3 0.01 0.01 0.02 -0.04 2.39 2.39 1breE1 GLN 27 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 1breE1 GLN 27 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 1breE1 ASP 28 H 0.01 0.15 0.02 -0.55 8.40 8.03 1breE1 ASP 28 HA 0.03 0.13 0.17 -0.75 4.63 4.20 1breE1 ASP 28 HB2 -0.01 -0.05 -0.04 -0.04 2.71 2.57 1breE1 ASP 28 HB3 -0.00 0.03 0.15 -0.04 2.70 2.84 1breE1 ILE 29 H 0.08 0.29 0.32 -0.55 8.25 8.39 1breE1 ILE 29 HA -0.01 0.12 0.58 -0.75 4.18 4.11 1breE1 ILE 29 HB -0.03 -0.12 0.19 -0.04 1.89 1.89 1breE1 ILE 29 HG12 0.16 0.16 0.03 -0.04 1.49 1.79 1breE1 ILE 29 HG13 0.07 -0.15 -0.45 -0.04 1.21 0.64 1breE1 ILE 29 HG23 0.00 0.09 0.05 -0.04 0.93 1.03 1breE1 ILE 29 HD13 -0.10 0.02 -0.23 -0.04 0.88 0.53 1breE1 SER 30 H 0.01 0.10 -0.59 -0.55 8.46 7.43 1breE1 SER 30 HA -0.04 -0.01 0.35 -0.75 4.49 4.04 1breE1 SER 30 HB2 -0.32 0.00 0.22 -0.04 3.95 3.81 1breE1 SER 30 HB3 -0.19 0.02 0.07 -0.04 3.93 3.79 1breE1 ASP 31 H -0.29 0.22 0.34 -0.55 8.40 8.13 1breE1 ASP 31 HA 0.18 0.18 0.66 -0.75 4.63 4.91 1breE1 ASP 31 HB2 0.09 0.01 0.14 -0.04 2.71 2.91 1breE1 ASP 31 HB3 0.01 0.03 -0.14 -0.04 2.70 2.56 1breE1 TYR 32 H -0.11 0.48 0.13 -0.55 8.29 8.24 1breE1 TYR 32 HA -0.23 0.19 0.93 -0.75 4.56 4.70 1breE1 TYR 32 HB2 -0.35 0.09 0.19 -0.04 3.06 2.96 1breE1 TYR 32 HB3 -0.95 -0.13 -0.25 -0.04 2.98 1.61 1breE1 TYR 32 HD2 -0.30 0.08 -0.08 -0.04 7.15 6.81 1breE1 TYR 32 HE2 -0.09 0.02 -0.00 -0.04 6.85 6.74 1breE1 LEU 33 H 0.06 0.38 -0.04 -0.55 8.37 8.23 1breE1 LEU 33 HA -0.23 0.21 0.82 -0.75 4.35 4.38 1breE1 LEU 33 HB2 -0.68 0.02 -0.26 -0.04 1.64 0.68 1breE1 LEU 33 HB3 -0.70 -0.07 -0.13 -0.04 1.64 0.71 1breE1 LEU 33 HG -0.67 0.09 -0.57 -0.04 1.64 0.45 1breE1 LEU 33 HD13 -0.71 0.00 -0.14 -0.04 0.93 0.05 1breE1 LEU 33 HD23 -0.44 0.00 -0.23 -0.04 0.89 0.17 1breE1 ILE 34 H -0.45 0.63 0.37 -0.55 8.25 8.25 1breE1 ILE 34 HA -0.30 0.22 0.96 -0.75 4.18 4.30 1breE1 ILE 34 HB -0.53 -0.01 0.01 -0.04 1.89 1.32 1breE1 ILE 34 HG12 -0.47 -0.05 0.07 -0.04 1.49 0.99 1breE1 ILE 34 HG13 -0.61 -0.01 -0.06 -0.04 1.21 0.49 1breE1 ILE 34 HG23 -0.68 -0.02 -0.13 -0.04 0.93 0.06 1breE1 ILE 34 HD13 -0.70 -0.06 -0.01 -0.04 0.88 0.06 1breE1 TRP 35 H -0.19 0.52 0.30 -0.55 7.97 8.06 1breE1 TRP 35 HA -0.18 0.25 0.92 -0.75 4.62 4.85 1breE1 TRP 35 HB2 -0.06 -0.02 0.07 -0.04 3.23 3.17 1breE1 TRP 35 HB3 -0.24 0.04 -0.08 -0.04 3.23 2.90 1breE1 TRP 35 HD1 0.04 0.07 -0.29 -0.04 7.22 7.00 1breE1 TRP 35 HE1 0.09 -0.00 -0.24 -0.04 10.20 10.00 1breE1 TRP 35 HE3 -0.29 0.06 -0.15 -0.04 7.59 7.18 1breE1 TRP 35 HZ2 0.11 0.02 -0.33 -0.04 7.44 7.20 1breE1 TRP 35 HZ3 -0.05 -0.00 -0.47 -0.04 7.13 6.57 1breE1 TRP 35 HH2 0.06 0.01 -0.33 -0.04 7.19 6.88 1breE1 TYR 36 H 0.33 0.73 0.27 -0.55 8.29 9.07 1breE1 TYR 36 HA 0.07 0.31 1.03 -0.75 4.56 5.22 1breE1 TYR 36 HB2 0.24 -0.02 0.01 -0.04 3.06 3.26 1breE1 TYR 36 HB3 0.13 -0.05 -0.06 -0.04 2.98 2.96 1breE1 TYR 36 HD2 0.02 0.01 -0.53 -0.04 7.15 6.61 1breE1 TYR 36 HE2 -0.16 0.00 -0.19 -0.04 6.85 6.46 1breE1 GLN 37 H 0.17 0.58 0.30 -0.55 8.47 8.98 1breE1 GLN 37 HA -0.49 0.16 0.89 -0.75 4.36 4.16 1breE1 GLN 37 HB2 -0.01 0.06 0.02 -0.04 2.15 2.18 1breE1 GLN 37 HB3 -0.04 -0.03 0.11 -0.04 2.02 2.02 1breE1 GLN 37 HG2 -0.50 -0.00 -0.06 -0.04 2.40 1.79 1breE1 GLN 37 HG3 0.11 0.00 -0.05 -0.04 2.39 2.41 1breE1 GLN 37 HE21 0.04 -0.00 -0.07 -0.04 6.97 6.90 1breE1 GLN 37 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.60 1breE1 GLN 38 H -0.30 0.81 0.21 -0.55 8.47 8.64 1breE1 GLN 38 HA -0.01 0.22 0.87 -0.75 4.36 4.69 1breE1 GLN 38 HB2 0.28 -0.09 -0.08 -0.04 2.15 2.22 1breE1 GLN 38 HB3 0.03 0.18 0.19 -0.04 2.02 2.38 1breE1 GLN 38 HG2 0.41 -0.04 -0.02 -0.04 2.40 2.71 1breE1 GLN 38 HG3 0.07 -0.08 -0.03 -0.04 2.39 2.32 1breE1 GLN 38 HE21 -0.08 0.03 -0.03 -0.04 6.97 6.84 1breE1 GLN 38 HE22 -0.01 -0.04 -0.05 -0.04 7.69 7.56 1breE1 LYS 39 H -0.04 0.26 -0.07 -0.55 8.42 8.03 1breE1 LYS 39 HA -0.02 0.06 0.66 -0.75 4.32 4.27 1breE1 LYS 39 HB2 -0.01 -0.00 0.07 -0.04 1.87 1.89 1breE1 LYS 39 HB3 0.00 0.03 -0.08 -0.04 1.79 1.70 1breE1 LYS 39 HG2 0.02 0.28 0.09 -0.04 1.46 1.80 1breE1 LYS 39 HG3 -0.01 -0.10 -0.09 -0.04 1.46 1.22 1breE1 LYS 39 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.60 1breE1 LYS 39 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 1breE1 LYS 39 HE2 0.07 0.05 -0.04 -0.04 2.99 3.04 1breE1 LYS 39 HE3 0.06 -0.09 -0.01 -0.04 2.99 2.90 1breE1 LEU 40 H 0.01 0.16 0.16 -0.55 8.37 8.15 1breE1 LEU 40 HA 0.01 -0.03 0.30 -0.75 4.35 3.88 1breE1 LEU 40 HB2 0.01 0.01 0.15 -0.04 1.64 1.78 1breE1 LEU 40 HB3 0.01 0.02 0.16 -0.04 1.64 1.79 1breE1 LEU 40 HG 0.01 -0.01 0.02 -0.04 1.64 1.62 1breE1 LEU 40 HD13 0.01 -0.00 0.01 -0.04 0.93 0.90 1breE1 LEU 40 HD23 0.00 0.00 -0.18 -0.04 0.89 0.67 1breE1 GLY 41 H -0.00 0.07 0.07 -0.55 8.43 8.03 1breE1 GLY 41 HA2 -0.01 -0.04 0.33 -0.51 4.01 3.77 1breE1 GLY 41 HA3 -0.01 0.03 0.50 -0.51 4.01 4.02 1breE1 LYS 42 H -0.01 0.48 0.12 -0.55 8.42 8.45 1breE1 LYS 42 HA -0.02 0.04 0.62 -0.75 4.32 4.22 1breE1 LYS 42 HB2 -0.01 0.04 0.02 -0.04 1.87 1.88 1breE1 LYS 42 HB3 -0.01 -0.03 0.11 -0.04 1.79 1.82 1breE1 LYS 42 HG2 -0.01 0.02 0.03 -0.04 1.46 1.46 1breE1 LYS 42 HG3 -0.00 0.08 -0.43 -0.04 1.46 1.07 1breE1 LYS 42 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1breE1 LYS 42 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.57 1breE1 LYS 42 HE2 0.01 0.01 -0.11 -0.04 2.99 2.86 1breE1 LYS 42 HE3 0.00 -0.01 -0.14 -0.04 2.99 2.80 1breE1 ALA 43 H -0.03 0.05 0.11 -0.55 8.40 7.98 1breE1 ALA 43 HA -0.07 0.04 0.52 -0.75 4.34 4.08 1breE1 ALA 43 HB3 -0.05 -0.01 0.13 -0.04 1.41 1.44 1breE1 PRO 44 HA -0.05 0.15 0.48 -0.51 4.44 4.52 1breE1 PRO 44 HB2 -0.45 -0.02 -0.10 -0.04 2.28 1.67 1breE1 PRO 44 HB3 -0.40 -0.05 -0.02 -0.04 2.02 1.51 1breE1 PRO 44 HG2 -0.35 0.02 0.01 -0.04 2.03 1.66 1breE1 PRO 44 HG3 -0.24 0.05 0.02 -0.04 2.03 1.83 1breE1 PRO 44 HD2 -0.16 0.06 0.16 -0.04 3.68 3.71 1breE1 PRO 44 HD3 -0.14 0.12 0.19 -0.04 3.65 3.78 1breE1 ASN 45 H 0.11 0.12 0.18 -0.55 8.53 8.40 1breE1 ASN 45 HA 0.11 0.08 0.75 -0.75 4.76 4.95 1breE1 ASN 45 HB2 0.03 0.12 0.09 -0.04 2.88 3.08 1breE1 ASN 45 HB3 0.05 0.04 -0.01 -0.04 2.79 2.83 1breE1 ASN 45 HD21 0.02 -0.04 0.01 -0.04 7.03 6.97 1breE1 ASN 45 HD22 0.03 0.01 0.01 -0.04 7.74 7.75 1breE1 LEU 46 H 0.17 0.12 0.08 -0.55 8.37 8.20 1breE1 LEU 46 HA -0.04 0.07 0.41 -0.75 4.35 4.03 1breE1 LEU 46 HB2 0.03 0.02 0.04 -0.04 1.64 1.69 1breE1 LEU 46 HB3 -0.06 -0.01 -0.07 -0.04 1.64 1.46 1breE1 LEU 46 HG 0.35 -0.04 -0.06 -0.04 1.64 1.85 1breE1 LEU 46 HD13 0.06 0.01 -0.01 -0.04 0.93 0.94 1breE1 LEU 46 HD23 -0.22 -0.00 -0.08 -0.04 0.89 0.56 1breE1 LEU 47 H -0.03 0.44 0.37 -0.55 8.37 8.61 1breE1 LEU 47 HA -0.01 0.18 0.94 -0.75 4.35 4.70 1breE1 LEU 47 HB2 0.12 0.04 -0.06 -0.04 1.64 1.70 1breE1 LEU 47 HB3 0.03 -0.01 -0.07 -0.04 1.64 1.55 1breE1 LEU 47 HG 0.04 0.01 -0.28 -0.04 1.64 1.37 1breE1 LEU 47 HD13 -0.11 -0.01 -0.15 -0.04 0.93 0.62 1breE1 LEU 47 HD23 -0.12 0.09 -0.06 -0.04 0.89 0.75 1breE1 ILE 48 H 0.08 0.18 0.24 -0.55 8.25 8.20 1breE1 ILE 48 HA 0.01 0.23 0.66 -0.75 4.18 4.32 1breE1 ILE 48 HB 0.35 -0.11 -0.15 -0.04 1.89 1.94 1breE1 ILE 48 HG12 0.06 0.13 -0.34 -0.04 1.49 1.30 1breE1 ILE 48 HG13 0.12 0.09 -0.64 -0.04 1.21 0.75 1breE1 ILE 48 HG23 0.19 0.02 -0.73 -0.04 0.93 0.37 1breE1 ILE 48 HD13 0.22 0.03 -0.44 -0.04 0.88 0.65 1breE1 TYR 49 H -0.32 0.67 0.09 -0.55 8.29 8.17 1breE1 TYR 49 HA -0.19 0.08 1.02 -0.75 4.56 4.72 1breE1 TYR 49 HB2 -0.26 -0.02 0.01 -0.04 3.06 2.75 1breE1 TYR 49 HB3 -0.21 -0.06 -0.08 -0.04 2.98 2.59 1breE1 TYR 49 HD2 -0.02 -0.05 -0.16 -0.04 7.15 6.88 1breE1 TYR 49 HE2 0.01 -0.04 -0.09 -0.04 6.85 6.68 1breE1 ASP 50 H 0.14 0.21 0.13 -0.55 8.40 8.33 1breE1 ASP 50 HA 0.28 0.12 0.67 -0.75 4.63 4.95 1breE1 ASP 50 HB2 0.40 0.08 0.19 -0.04 2.71 3.33 1breE1 ASP 50 HB3 0.46 -0.08 -0.08 -0.04 2.70 2.95 1breE1 ALA 51 H 0.01 0.27 0.02 -0.55 8.40 8.15 1breE1 ALA 51 HA 0.16 -0.00 0.16 -0.75 4.34 3.90 1breE1 ALA 51 HB3 0.27 -0.02 -0.21 -0.04 1.41 1.40 1breE1 SER 52 H 0.07 0.60 0.60 -0.55 8.46 9.19 1breE1 SER 52 HA 0.09 0.20 1.19 -0.75 4.49 5.21 1breE1 SER 52 HB2 0.02 -0.04 0.06 -0.04 3.95 3.95 1breE1 SER 52 HB3 0.04 0.05 0.14 -0.04 3.93 4.12 1breE1 THR 53 H -0.11 0.32 0.23 -0.55 8.28 8.17 1breE1 THR 53 HA -0.15 -0.02 0.48 -0.75 4.39 3.95 1breE1 THR 53 HB -1.11 0.01 0.18 -0.04 4.32 3.36 1breE1 THR 53 HG23 -0.17 0.02 -0.03 -0.04 1.22 1.00 1breE1 LEU 54 H -0.09 0.08 0.27 -0.55 8.37 8.09 1breE1 LEU 54 HA -0.05 0.11 0.54 -0.75 4.35 4.20 1breE1 LEU 54 HB2 -0.01 -0.12 0.12 -0.04 1.64 1.60 1breE1 LEU 54 HB3 0.02 0.11 0.05 -0.04 1.64 1.78 1breE1 LEU 54 HG 0.01 -0.10 0.10 -0.04 1.64 1.62 1breE1 LEU 54 HD13 0.06 0.03 -0.16 -0.04 0.93 0.81 1breE1 LEU 54 HD23 0.04 0.10 0.02 -0.04 0.89 1.01 1breE1 GLU 55 H 0.05 0.35 0.19 -0.55 8.60 8.64 1breE1 GLU 55 HA 0.26 0.05 0.56 -0.75 4.29 4.40 1breE1 GLU 55 HB2 0.20 -0.03 -0.07 -0.04 2.09 2.14 1breE1 GLU 55 HB3 0.08 0.09 -0.08 -0.04 1.99 2.04 1breE1 GLU 55 HG2 0.18 -0.02 0.01 -0.04 2.34 2.47 1breE1 GLU 55 HG3 0.06 -0.03 -0.05 -0.04 2.34 2.28 1breE1 THR 56 H 0.08 0.07 0.13 -0.55 8.28 8.02 1breE1 THR 56 HA 0.04 0.08 0.41 -0.75 4.39 4.17 1breE1 THR 56 HB 0.03 0.02 -0.00 -0.04 4.32 4.33 1breE1 THR 56 HG23 0.04 0.01 0.04 -0.04 1.22 1.26 1breE1 GLY 57 H 0.03 0.16 0.09 -0.55 8.43 8.16 1breE1 GLY 57 HA2 0.03 -0.04 0.33 -0.51 4.01 3.82 1breE1 GLY 57 HA3 0.02 0.17 0.74 -0.51 4.01 4.44 1breE1 VAL 58 H 0.03 0.40 -0.44 -0.55 8.24 7.67 1breE1 VAL 58 HA -0.00 0.04 0.30 -0.75 4.13 3.72 1breE1 VAL 58 HB 0.03 -0.04 0.11 -0.04 2.12 2.18 1breE1 VAL 58 HG13 -0.04 0.04 0.01 -0.04 0.97 0.93 1breE1 VAL 58 HG23 0.01 0.09 0.03 -0.04 0.95 1.04 1breE1 PRO 59 HA 0.09 0.05 0.71 -0.51 4.44 4.78 1breE1 PRO 59 HB2 0.31 -0.07 0.15 -0.04 2.28 2.64 1breE1 PRO 59 HB3 0.12 -0.00 0.12 -0.04 2.02 2.21 1breE1 PRO 59 HG2 0.17 -0.01 0.09 -0.04 2.03 2.24 1breE1 PRO 59 HG3 0.09 0.14 0.09 -0.04 2.03 2.31 1breE1 PRO 59 HD2 0.10 0.05 0.23 -0.04 3.68 4.01 1breE1 PRO 59 HD3 0.04 0.21 0.20 -0.04 3.65 4.06 1breE1 SER 60 H 0.06 0.14 0.19 -0.55 8.46 8.30 1breE1 SER 60 HA 0.05 0.20 0.21 -0.75 4.49 4.20 1breE1 SER 60 HB2 -0.00 0.02 0.04 -0.04 3.95 3.96 1breE1 SER 60 HB3 0.02 0.03 0.13 -0.04 3.93 4.07 1breE1 ARG 61 H 0.03 -0.00 -0.53 -0.55 8.46 7.40 1breE1 ARG 61 HA -0.14 -0.04 0.36 -0.75 4.34 3.77 1breE1 ARG 61 HB2 -0.40 0.08 0.03 -0.04 1.90 1.57 1breE1 ARG 61 HB3 -0.35 -0.13 0.09 -0.04 1.80 1.36 1breE1 ARG 61 HG2 -0.09 -0.02 0.04 -0.04 1.67 1.56 1breE1 ARG 61 HG3 -0.02 -0.05 0.00 -0.04 1.67 1.56 1breE1 ARG 61 HD2 -0.17 0.25 0.07 -0.04 3.22 3.33 1breE1 ARG 61 HD3 -0.06 -0.02 0.01 -0.04 3.22 3.10 1breE1 PHE 62 H 0.23 0.53 -0.21 -0.55 8.34 8.34 1breE1 PHE 62 HA -0.40 0.31 0.91 -0.75 4.62 4.68 1breE1 PHE 62 HB2 0.01 0.05 0.07 -0.04 3.15 3.24 1breE1 PHE 62 HB3 -0.03 -0.04 -0.08 -0.04 3.06 2.86 1breE1 PHE 62 HD2 0.08 0.17 0.03 -0.04 7.28 7.52 1breE1 PHE 62 HE2 0.15 -0.01 -0.02 -0.04 7.38 7.45 1breE1 PHE 62 HZ 0.14 -0.03 -0.05 -0.04 7.32 7.34 1breE1 SER 63 H -0.30 0.53 0.43 -0.55 8.46 8.57 1breE1 SER 63 HA -0.01 0.17 0.86 -0.75 4.49 4.77 1breE1 SER 63 HB2 -0.04 -0.03 0.12 -0.04 3.95 3.96 1breE1 SER 63 HB3 -0.07 0.10 -0.13 -0.04 3.93 3.78 1breE1 GLY 64 H 0.03 0.26 0.28 -0.55 8.43 8.46 1breE1 GLY 64 HA2 0.02 0.23 0.91 -0.51 4.01 4.66 1breE1 GLY 64 HA3 0.16 0.23 0.44 -0.51 4.01 4.32 1breE1 SER 65 H 0.17 0.47 0.31 -0.55 8.46 8.87 1breE1 SER 65 HA 0.12 0.07 0.46 -0.75 4.49 4.38 1breE1 SER 65 HB2 0.04 -0.07 0.06 -0.04 3.95 3.94 1breE1 SER 65 HB3 0.03 0.12 -0.11 -0.04 3.93 3.93 1breE1 GLY 66 H 0.08 0.12 0.06 -0.55 8.43 8.15 1breE1 GLY 66 HA2 -0.08 0.01 0.50 -0.51 4.01 3.93 1breE1 GLY 66 HA3 -0.09 0.18 0.79 -0.51 4.01 4.38 1breE1 SER 67 H -0.20 0.23 0.24 -0.55 8.46 8.18 1breE1 SER 67 HA -0.09 0.22 0.94 -0.75 4.49 4.81 1breE1 SER 67 HB2 -0.05 0.01 0.03 -0.04 3.95 3.90 1breE1 SER 67 HB3 -0.08 -0.00 0.14 -0.04 3.93 3.94 1breE1 GLY 68 H -0.05 0.33 0.19 -0.55 8.43 8.36 1breE1 GLY 68 HA2 -0.01 0.00 0.49 -0.51 4.01 3.98 1breE1 GLY 68 HA3 -0.06 0.04 0.34 -0.51 4.01 3.83 1breE1 THR 69 H -0.16 0.48 0.50 -0.55 8.28 8.56 1breE1 THR 69 HA 0.11 0.15 0.92 -0.75 4.39 4.82 1breE1 THR 69 HB -0.01 0.05 0.05 -0.04 4.32 4.38 1breE1 THR 69 HG23 0.04 -0.04 -0.21 -0.04 1.22 0.96 1breE1 GLU 70 H -0.49 0.31 -0.03 -0.55 8.60 7.85 1breE1 GLU 70 HA 0.02 0.24 1.01 -0.75 4.29 4.81 1breE1 GLU 70 HB2 -0.10 -0.08 0.02 -0.04 2.09 1.90 1breE1 GLU 70 HB3 -0.08 -0.01 0.09 -0.04 1.99 1.95 1breE1 GLU 70 HG2 0.01 0.06 -0.00 -0.04 2.34 2.37 1breE1 GLU 70 HG3 -0.01 -0.03 -0.03 -0.04 2.34 2.23 1breE1 TYR 71 H 0.30 0.77 0.32 -0.55 8.29 9.13 1breE1 TYR 71 HA 0.14 0.27 1.17 -0.75 4.56 5.38 1breE1 TYR 71 HB2 0.30 -0.02 -0.06 -0.04 3.06 3.24 1breE1 TYR 71 HB3 0.32 0.10 -0.04 -0.04 2.98 3.32 1breE1 TYR 71 HD2 0.10 0.11 -0.32 -0.04 7.15 7.00 1breE1 TYR 71 HE2 0.03 0.05 -0.32 -0.04 6.85 6.57 1breE1 THR 72 H 0.26 0.56 0.41 -0.55 8.28 8.96 1breE1 THR 72 HA 0.18 0.18 1.03 -0.75 4.39 5.02 1breE1 THR 72 HB 0.07 -0.07 -0.05 -0.04 4.32 4.23 1breE1 THR 72 HG23 0.05 0.01 -0.04 -0.04 1.22 1.19 1breE1 PHE 73 H -0.04 0.67 0.48 -0.55 8.34 8.90 1breE1 PHE 73 HA -0.52 0.24 0.89 -0.75 4.62 4.47 1breE1 PHE 73 HB2 -2.00 -0.02 -0.11 -0.04 3.15 0.99 1breE1 PHE 73 HB3 -0.69 -0.11 0.10 -0.04 3.06 2.31 1breE1 PHE 73 HD2 -0.68 0.01 -0.10 -0.04 7.28 6.47 1breE1 PHE 73 HE2 -0.29 -0.00 -0.16 -0.04 7.38 6.89 1breE1 PHE 73 HZ 0.45 -0.00 -0.13 -0.04 7.32 7.60 1breE1 THR 74 H -1.07 0.39 0.27 -0.55 8.28 7.31 1breE1 THR 74 HA -0.44 0.31 1.00 -0.75 4.39 4.50 1breE1 THR 74 HB -0.28 -0.03 0.09 -0.04 4.32 4.06 1breE1 THR 74 HG23 -0.21 -0.02 -0.25 -0.04 1.22 0.70 1breE1 ILE 75 H -0.47 0.60 0.24 -0.55 8.25 8.07 1breE1 ILE 75 HA -0.69 0.27 0.69 -0.75 4.18 3.69 1breE1 ILE 75 HB -0.38 -0.09 0.08 -0.04 1.89 1.46 1breE1 ILE 75 HG12 -0.82 0.03 -0.10 -0.04 1.49 0.56 1breE1 ILE 75 HG13 -0.52 0.03 -0.03 -0.04 1.21 0.65 1breE1 ILE 75 HG23 -0.70 -0.03 -0.21 -0.04 0.93 -0.05 1breE1 ILE 75 HD13 -0.29 -0.01 -0.06 -0.04 0.88 0.49 1breE1 SER 76 H -0.30 0.73 0.19 -0.55 8.46 8.54 1breE1 SER 76 HA -0.17 -0.00 0.50 -0.75 4.49 4.07 1breE1 SER 76 HB2 -0.11 -0.03 -0.00 -0.04 3.95 3.76 1breE1 SER 76 HB3 -0.14 0.04 0.09 -0.04 3.93 3.88 1breE1 SER 77 H -0.22 0.07 -0.17 -0.55 8.46 7.60 1breE1 SER 77 HA -0.11 0.48 0.63 -0.75 4.49 4.74 1breE1 SER 77 HB2 -0.09 -0.01 -0.11 -0.04 3.95 3.71 1breE1 SER 77 HB3 -0.10 -0.13 0.04 -0.04 3.93 3.70 1breE1 LEU 78 H -0.11 0.45 -0.18 -0.55 8.37 7.99 1breE1 LEU 78 HA -0.15 0.01 0.38 -0.75 4.35 3.84 1breE1 LEU 78 HB2 -0.10 0.10 -0.16 -0.04 1.64 1.43 1breE1 LEU 78 HB3 -0.06 -0.24 0.06 -0.04 1.64 1.36 1breE1 LEU 78 HG -0.03 -0.08 -0.44 -0.04 1.64 1.04 1breE1 LEU 78 HD13 -0.04 -0.00 -0.14 -0.04 0.93 0.71 1breE1 LEU 78 HD23 -0.04 0.00 -0.37 -0.04 0.89 0.45 1breE1 GLN 79 H -0.06 0.15 0.16 -0.55 8.47 8.17 1breE1 GLN 79 HA -0.02 0.26 0.78 -0.75 4.36 4.64 1breE1 GLN 79 HB2 0.02 -0.04 0.07 -0.04 2.15 2.16 1breE1 GLN 79 HB3 0.02 -0.06 0.07 -0.04 2.02 2.01 1breE1 GLN 79 HG2 -0.05 0.16 -0.12 -0.04 2.40 2.35 1breE1 GLN 79 HG3 0.00 -0.02 -0.01 -0.04 2.39 2.32 1breE1 GLN 79 HE21 -0.03 0.03 -0.17 -0.04 6.97 6.76 1breE1 GLN 79 HE22 -0.06 0.03 -0.71 -0.04 7.69 6.91 1breE1 PRO 80 HA 0.03 0.09 0.42 -0.51 4.44 4.47 1breE1 PRO 80 HB2 0.02 0.06 0.05 -0.04 2.28 2.37 1breE1 PRO 80 HB3 0.01 0.02 0.12 -0.04 2.02 2.14 1breE1 PRO 80 HG2 0.02 0.01 0.10 -0.04 2.03 2.12 1breE1 PRO 80 HG3 0.01 0.07 0.09 -0.04 2.03 2.17 1breE1 PRO 80 HD2 0.01 0.11 0.23 -0.04 3.68 3.98 1breE1 PRO 80 HD3 0.00 0.18 0.17 -0.04 3.65 3.97 1breE1 GLU 81 H 0.05 0.09 -0.23 -0.55 8.60 7.97 1breE1 GLU 81 HA 0.06 0.13 0.41 -0.75 4.29 4.14 1breE1 GLU 81 HB2 0.08 0.06 0.07 -0.04 2.09 2.26 1breE1 GLU 81 HB3 0.05 0.00 0.08 -0.04 1.99 2.08 1breE1 GLU 81 HG2 0.09 -0.04 -0.05 -0.04 2.34 2.30 1breE1 GLU 81 HG3 0.09 0.05 -0.03 -0.04 2.34 2.41 1breE1 ASP 82 H 0.09 0.35 -0.55 -0.55 8.40 7.75 1breE1 ASP 82 HA 0.28 0.12 0.25 -0.75 4.63 4.52 1breE1 ASP 82 HB2 0.08 0.06 0.03 -0.04 2.71 2.84 1breE1 ASP 82 HB3 0.25 -0.00 0.09 -0.04 2.70 3.00 1breE1 ILE 83 H 0.11 0.24 -0.73 -0.55 8.25 7.31 1breE1 ILE 83 HA 0.13 0.13 0.42 -0.75 4.18 4.11 1breE1 ILE 83 HB 0.06 -0.01 0.18 -0.04 1.89 2.08 1breE1 ILE 83 HG12 0.06 0.46 0.17 -0.04 1.49 2.14 1breE1 ILE 83 HG13 0.04 -0.12 0.08 -0.04 1.21 1.18 1breE1 ILE 83 HG23 0.05 -0.02 -0.00 -0.04 0.93 0.92 1breE1 ILE 83 HD13 0.06 -0.08 -0.13 -0.04 0.88 0.69 1breE1 ALA 84 H 0.22 0.46 0.42 -0.55 8.40 8.94 1breE1 ALA 84 HA 0.01 -0.03 0.41 -0.75 4.34 3.97 1breE1 ALA 84 HB3 -0.20 0.02 -0.29 -0.04 1.41 0.91 1breE1 THR 85 H -0.12 0.61 0.23 -0.55 8.28 8.45 1breE1 THR 85 HA -0.03 0.15 0.28 -0.75 4.39 4.03 1breE1 THR 85 HB -0.07 0.05 0.16 -0.04 4.32 4.42 1breE1 THR 85 HG23 -0.49 -0.00 -0.09 -0.04 1.22 0.60 1breE1 TYR 86 H 0.03 0.26 0.16 -0.55 8.29 8.19 1breE1 TYR 86 HA 0.03 0.22 0.96 -0.75 4.56 5.02 1breE1 TYR 86 HB2 -0.01 0.02 0.12 -0.04 3.06 3.14 1breE1 TYR 86 HB3 -0.13 0.01 -0.03 -0.04 2.98 2.78 1breE1 TYR 86 HD2 -0.10 0.13 -0.07 -0.04 7.15 7.08 1breE1 TYR 86 HE2 0.21 0.07 -0.03 -0.04 6.85 7.06 1breE1 TYR 87 H 0.34 0.25 0.08 -0.55 8.29 8.41 1breE1 TYR 87 HA 0.27 0.24 1.14 -0.75 4.56 5.46 1breE1 TYR 87 HB2 0.38 -0.08 -0.10 -0.04 3.06 3.22 1breE1 TYR 87 HB3 0.48 0.07 -0.15 -0.04 2.98 3.35 1breE1 TYR 87 HD2 0.11 0.15 -0.13 -0.04 7.15 7.23 1breE1 TYR 87 HE2 -0.03 0.16 -0.20 -0.04 6.85 6.74 1breE1 CYS 88 H 0.11 0.11 0.18 -0.55 8.50 8.34 1breE1 CYS 88 HA -0.98 0.38 0.99 -0.75 4.58 4.22 1breE1 CYS 88 HB2 -1.18 0.07 0.01 -0.04 2.97 1.83 1breE1 CYS 88 HB3 -1.81 0.02 -0.10 -0.04 2.97 1.04 1breE1 GLN 89 H -0.59 0.41 0.22 -0.55 8.47 7.97 1breE1 GLN 89 HA -0.54 0.41 0.93 -0.75 4.36 4.40 1breE1 GLN 89 HB2 -1.87 0.05 -0.04 -0.04 2.15 0.25 1breE1 GLN 89 HB3 -0.47 -0.11 -0.07 -0.04 2.02 1.33 1breE1 GLN 89 HG2 -0.34 -0.16 -0.53 -0.04 2.40 1.33 1breE1 GLN 89 HG3 -0.37 0.22 -0.23 -0.04 2.39 1.97 1breE1 GLN 89 HE21 0.21 -0.03 -0.11 -0.04 6.97 7.00 1breE1 GLN 89 HE22 -0.19 0.09 -0.21 -0.04 7.69 7.34 1breE1 GLN 90 H -0.23 0.39 0.24 -0.55 8.47 8.32 1breE1 GLN 90 HA -0.15 0.19 1.08 -0.75 4.36 4.72 1breE1 GLN 90 HB2 -0.09 -0.01 0.18 -0.04 2.15 2.18 1breE1 GLN 90 HB3 -0.13 -0.02 0.06 -0.04 2.02 1.89 1breE1 GLN 90 HG2 -0.04 0.05 0.06 -0.04 2.40 2.44 1breE1 GLN 90 HG3 -0.08 0.02 0.24 -0.04 2.39 2.53 1breE1 GLN 90 HE21 0.08 0.19 -0.12 -0.04 6.97 7.08 1breE1 GLN 90 HE22 0.03 0.04 0.12 -0.04 7.69 7.84 1breE1 TYR 91 H 0.11 0.50 0.10 -0.55 8.29 8.44 1breE1 TYR 91 HA -1.17 0.22 0.84 -0.75 4.56 3.69 1breE1 TYR 91 HB2 -0.58 0.02 0.12 -0.04 3.06 2.58 1breE1 TYR 91 HB3 -0.54 0.00 -0.09 -0.04 2.98 2.31 1breE1 TYR 91 HD2 -0.33 0.05 -0.13 -0.04 7.15 6.70 1breE1 TYR 91 HE2 -0.28 -0.03 -0.12 -0.04 6.85 6.38 1breE1 ASP 92 H -0.16 0.06 -0.18 -0.55 8.40 7.58 1breE1 ASP 92 HA 0.10 0.11 0.77 -0.75 4.63 4.87 1breE1 ASP 92 HB2 -0.03 0.01 0.23 -0.04 2.71 2.88 1breE1 ASP 92 HB3 -0.02 -0.07 0.20 -0.04 2.70 2.77 1breE1 ASP 93 H 0.03 0.06 0.05 -0.55 8.40 7.99 1breE1 ASP 93 HA 0.11 0.21 0.77 -0.75 4.63 4.97 1breE1 ASP 93 HB2 0.04 -0.07 -0.04 -0.04 2.71 2.59 1breE1 ASP 93 HB3 0.06 0.14 -0.08 -0.04 2.70 2.78 1breE1 LEU 94 H 0.08 0.17 0.10 -0.55 8.37 8.18 1breE1 LEU 94 HA 0.15 0.07 0.74 -0.75 4.35 4.55 1breE1 LEU 94 HB2 0.00 0.01 0.07 -0.04 1.64 1.68 1breE1 LEU 94 HB3 -0.05 0.03 0.02 -0.04 1.64 1.60 1breE1 LEU 94 HG 0.00 0.02 -0.29 -0.04 1.64 1.33 1breE1 LEU 94 HD13 -0.06 0.01 -0.03 -0.04 0.93 0.81 1breE1 LEU 94 HD23 -0.52 -0.03 0.02 -0.04 0.89 0.32 1breE1 PRO 95 HA -0.04 -0.01 0.42 -0.51 4.44 4.30 1breE1 PRO 95 HB2 0.02 0.12 -0.01 -0.04 2.28 2.37 1breE1 PRO 95 HB3 -0.02 0.01 0.09 -0.04 2.02 2.05 1breE1 PRO 95 HG2 0.05 0.00 0.01 -0.04 2.03 2.05 1breE1 PRO 95 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 1breE1 PRO 95 HD2 0.03 0.14 0.41 -0.04 3.68 4.22 1breE1 PRO 95 HD3 0.01 0.08 0.09 -0.04 3.65 3.78 1breE1 TYR 96 H 0.01 0.06 0.17 -0.55 8.29 7.98 1breE1 TYR 96 HA -0.00 0.15 0.60 -0.75 4.56 4.55 1breE1 TYR 96 HB2 0.03 -0.08 0.18 -0.04 3.06 3.15 1breE1 TYR 96 HB3 -0.03 0.08 0.07 -0.04 2.98 3.05 1breE1 TYR 96 HD2 0.01 0.09 0.01 -0.04 7.15 7.22 1breE1 TYR 96 HE2 0.01 -0.02 -0.24 -0.04 6.85 6.57 1breE1 THR 97 H 0.05 0.11 0.36 -0.55 8.28 8.25 1breE1 THR 97 HA 0.15 0.15 0.82 -0.75 4.39 4.75 1breE1 THR 97 HB 0.07 -0.01 0.15 -0.04 4.32 4.49 1breE1 THR 97 HG23 0.07 0.06 0.00 -0.04 1.22 1.30 1breE1 PHE 98 H 0.21 0.21 0.24 -0.55 8.34 8.45 1breE1 PHE 98 HA -0.02 0.41 1.07 -0.75 4.62 5.33 1breE1 PHE 98 HB2 -0.04 -0.05 -0.02 -0.04 3.15 3.00 1breE1 PHE 98 HB3 -0.00 0.12 -0.06 -0.04 3.06 3.08 1breE1 PHE 98 HD2 -0.04 -0.02 -0.20 -0.04 7.28 6.98 1breE1 PHE 98 HE2 -0.13 -0.03 -0.18 -0.04 7.38 7.00 1breE1 PHE 98 HZ -0.32 -0.03 -0.14 -0.04 7.32 6.80 1breE1 GLY 99 H 0.30 0.22 0.28 -0.55 8.43 8.69 1breE1 GLY 99 HA2 0.14 0.22 0.76 -0.51 4.01 4.62 1breE1 GLY 99 HA3 0.16 -0.03 0.28 -0.51 4.01 3.91 1breE1 GLN 100 H 0.13 0.13 0.20 -0.55 8.47 8.40 1breE1 GLN 100 HA 0.16 0.02 0.25 -0.75 4.36 4.04 1breE1 GLN 100 HB2 0.09 0.08 0.14 -0.04 2.15 2.43 1breE1 GLN 100 HB3 0.09 0.01 0.07 -0.04 2.02 2.14 1breE1 GLN 100 HG2 0.07 -0.00 0.11 -0.04 2.40 2.54 1breE1 GLN 100 HG3 0.08 -0.03 0.18 -0.04 2.39 2.58 1breE1 GLN 100 HE21 0.04 -0.02 0.05 -0.04 6.97 7.00 1breE1 GLN 100 HE22 0.05 -0.00 0.06 -0.04 7.69 7.75 1breE1 GLY 101 H 0.14 -0.05 -0.42 -0.55 8.43 7.55 1breE1 GLY 101 HA2 -0.50 0.09 0.15 -0.51 4.01 3.25 1breE1 GLY 101 HA3 -0.55 0.11 0.78 -0.51 4.01 3.84 1breE1 THR 102 H -0.24 -0.12 0.06 -0.55 8.28 7.43 1breE1 THR 102 HA 0.02 0.43 0.44 -0.75 4.39 4.52 1breE1 THR 102 HB 0.13 -0.12 0.09 -0.04 4.32 4.37 1breE1 THR 102 HG23 0.07 -0.03 -0.40 -0.04 1.22 0.82 1breE1 LYS 103 H 0.01 0.36 0.11 -0.55 8.42 8.35 1breE1 LYS 103 HA 0.05 0.19 0.72 -0.75 4.32 4.52 1breE1 LYS 103 HB2 0.03 -0.03 0.16 -0.04 1.87 1.99 1breE1 LYS 103 HB3 0.02 -0.01 0.08 -0.04 1.79 1.85 1breE1 LYS 103 HG2 0.02 0.15 0.17 -0.04 1.46 1.76 1breE1 LYS 103 HG3 0.02 -0.04 0.05 -0.04 1.46 1.45 1breE1 LYS 103 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1breE1 LYS 103 HD3 -0.03 -0.15 0.02 -0.04 1.68 1.48 1breE1 LYS 103 HE2 0.01 0.20 -0.05 -0.04 2.99 3.11 1breE1 LYS 103 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 1breE1 VAL 104 H 0.22 0.57 0.51 -0.55 8.24 8.99 1breE1 VAL 104 HA 0.06 0.10 0.73 -0.75 4.13 4.27 1breE1 VAL 104 HB 0.25 0.05 0.20 -0.04 2.12 2.58 1breE1 VAL 104 HG13 -0.00 -0.04 -0.16 -0.04 0.97 0.73 1breE1 VAL 104 HG23 0.00 0.01 -0.04 -0.04 0.95 0.88 1breE1 GLU 105 H 0.03 0.68 0.42 -0.55 8.60 9.19 1breE1 GLU 105 HA 0.05 0.04 0.58 -0.75 4.29 4.20 1breE1 GLU 105 HB2 0.04 0.03 -0.17 -0.04 2.09 1.94 1breE1 GLU 105 HB3 0.03 0.08 0.04 -0.04 1.99 2.10 1breE1 GLU 105 HG2 0.03 -0.06 0.01 -0.04 2.34 2.28 1breE1 GLU 105 HG3 0.05 -0.03 0.18 -0.04 2.34 2.50 1breE1 ILE 106 H 0.03 0.08 0.11 -0.55 8.25 7.92 1breE1 ILE 106 HA 0.01 0.43 0.72 -0.75 4.18 4.58 1breE1 ILE 106 HB 0.01 0.00 0.08 -0.04 1.89 1.94 1breE1 ILE 106 HG12 0.03 -0.04 0.05 -0.04 1.49 1.49 1breE1 ILE 106 HG13 0.02 -0.00 0.02 -0.04 1.21 1.21 1breE1 ILE 106 HG23 0.00 -0.07 0.17 -0.04 0.93 0.99 1breE1 ILE 106 HD13 0.01 0.01 -0.26 -0.04 0.88 0.60 1breE1 LYS 107 H 0.00 0.27 0.01 -0.55 8.42 8.15 1breE1 LYS 107 HA 0.01 0.24 0.52 -0.75 4.32 4.33 1breE1 LYS 107 HB2 0.00 -0.00 -0.02 -0.04 1.87 1.81 1breE1 LYS 107 HB3 0.00 0.08 -0.07 -0.04 1.79 1.76 1breE1 LYS 107 HG2 -0.00 0.10 -0.48 -0.04 1.46 1.04 1breE1 LYS 107 HG3 -0.00 0.04 -0.40 -0.04 1.46 1.06 1breE1 LYS 107 HD2 -0.00 0.05 -0.10 -0.04 1.69 1.60 1breE1 LYS 107 HD3 -0.01 -0.09 -0.19 -0.04 1.68 1.34 1breE1 LYS 107 HE2 -0.01 -0.06 -0.13 -0.04 2.99 2.75 1breE1 LYS 107 HE3 -0.00 0.04 -0.03 -0.04 2.99 2.95