============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 4 0.900 29.179 38.790 4.936 -99.200 -91.000 HIS 13 0.900 21.233 21.404 19.425 -99.200 -91.000 TYR 21 0.840 45.769 37.744 18.913 -99.200 -91.000 HIS 24 0.900 55.033 33.272 20.759 -99.200 -91.000 TRP 33 1.040 34.221 37.465 19.070 -99.200 -91.000 TRP6 33 1.020 33.934 36.530 16.919 -99.200 -91.000 HIS 40 0.900 28.813 49.177 7.033 -99.200 -91.000 TYR 42 0.840 37.020 49.084 16.133 -99.200 -91.000 TRP 49 1.040 34.509 45.864 23.882 -99.200 -91.000 TRP6 49 1.020 36.416 46.578 22.672 -99.200 -91.000 TYR 53 0.840 47.263 39.353 29.070 -99.200 -91.000 HIS 57 0.900 30.158 44.751 27.764 -99.200 -91.000 TYR 63 0.840 25.951 37.065 22.322 -99.200 -91.000 TYR 89 0.840 26.733 36.966 14.905 -99.200 -91.000 PHE 99 1.000 42.973 47.588 15.202 -99.200 -91.000 HIS 100 0.900 42.431 38.040 12.092 -99.200 -91.000 PHE 101 1.000 39.159 45.064 11.209 -99.200 -91.000 TYR 104 0.840 33.712 33.513 11.382 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2or7B1 MET 1 HA -0.00 -0.03 0.22 -0.75 4.52 3.95 2or7B1 MET 1 HB2 -0.00 -0.04 0.07 -0.04 2.15 2.14 2or7B1 MET 1 HB3 0.04 -0.03 -0.05 -0.04 2.03 1.94 2or7B1 MET 1 HG2 0.05 -0.00 0.03 -0.04 2.63 2.67 2or7B1 MET 1 HG3 0.01 0.00 0.04 -0.04 2.56 2.58 2or7B1 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.08 2or7B1 GLU 2 H -0.06 0.24 0.14 -0.55 8.60 8.38 2or7B1 GLU 2 HA -0.17 0.09 0.33 -0.75 4.29 3.79 2or7B1 GLU 2 HB2 0.10 -0.09 0.01 -0.04 2.09 2.07 2or7B1 GLU 2 HB3 0.02 0.00 0.19 -0.04 1.99 2.15 2or7B1 GLU 2 HG2 0.15 -0.04 -0.17 -0.04 2.34 2.24 2or7B1 GLU 2 HG3 0.06 0.40 -0.96 -0.04 2.34 1.80 2or7B1 SER 3 H -0.84 0.12 0.02 -0.55 8.46 7.22 2or7B1 SER 3 HA -0.03 -0.02 0.33 -0.75 4.49 4.02 2or7B1 SER 3 HB2 -0.06 -0.02 0.14 -0.04 3.95 3.97 2or7B1 SER 3 HB3 -0.09 0.36 0.61 -0.04 3.93 4.77 2or7B1 HIS 4 H 0.19 0.16 0.12 -0.55 8.41 8.33 2or7B1 HIS 4 HA -0.02 0.25 0.78 -0.75 4.63 4.89 2or7B1 HIS 4 HB2 0.06 -0.00 -0.22 -0.04 3.26 3.06 2or7B1 HIS 4 HB3 0.05 -0.02 -0.34 -0.04 3.20 2.85 2or7B1 HIS 4 HD2 0.07 0.09 -0.13 -0.04 6.97 6.95 2or7B1 HIS 4 HE1 0.02 0.07 -0.08 -0.04 7.75 7.72 2or7B1 THR 5 H 0.14 0.31 0.22 -0.55 8.28 8.40 2or7B1 THR 5 HA 0.07 0.13 0.87 -0.75 4.39 4.70 2or7B1 THR 5 HB -0.11 0.03 0.26 -0.04 4.32 4.46 2or7B1 THR 5 HG23 0.11 -0.00 -0.05 -0.04 1.22 1.25 2or7B1 ALA 6 H 0.09 0.16 0.12 -0.55 8.40 8.23 2or7B1 ALA 6 HA 0.11 0.31 0.80 -0.75 4.34 4.82 2or7B1 ALA 6 HB3 0.05 -0.00 0.10 -0.04 1.41 1.53 2or7B1 VAL 7 H 0.15 0.28 0.32 -0.55 8.24 8.44 2or7B1 VAL 7 HA 0.04 0.06 0.57 -0.75 4.13 4.04 2or7B1 VAL 7 HB -0.07 -0.05 0.05 -0.04 2.12 2.02 2or7B1 VAL 7 HG13 -0.11 0.01 -0.14 -0.04 0.97 0.69 2or7B1 VAL 7 HG23 -0.05 0.00 0.03 -0.04 0.95 0.89 2or7B1 GLN 8 H -0.01 0.15 0.25 -0.55 8.47 8.31 2or7B1 GLN 8 HA -0.01 0.25 1.08 -0.75 4.36 4.93 2or7B1 GLN 8 HB2 -0.02 -0.04 0.14 -0.04 2.15 2.19 2or7B1 GLN 8 HB3 -0.01 0.04 0.05 -0.04 2.02 2.06 2or7B1 GLN 8 HG2 0.01 0.06 -0.05 -0.04 2.40 2.39 2or7B1 GLN 8 HG3 0.00 -0.03 0.04 -0.04 2.39 2.36 2or7B1 GLN 8 HE21 0.01 -0.06 -0.07 -0.04 6.97 6.81 2or7B1 GLN 8 HE22 0.02 0.12 -0.26 -0.04 7.69 7.53 2or7B1 GLY 9 H -0.03 0.82 0.44 -0.55 8.43 9.12 2or7B1 GLY 9 HA2 -0.05 0.20 0.89 -0.51 4.01 4.54 2or7B1 GLY 9 HA3 -0.05 -0.01 0.20 -0.51 4.01 3.64 2or7B1 LEU 10 H -0.03 0.28 0.05 -0.55 8.37 8.13 2or7B1 LEU 10 HA -0.03 0.20 0.91 -0.75 4.35 4.67 2or7B1 LEU 10 HB2 -0.12 -0.01 -0.09 -0.04 1.64 1.39 2or7B1 LEU 10 HB3 -0.18 -0.03 0.05 -0.04 1.64 1.44 2or7B1 LEU 10 HG -0.09 0.14 -0.23 -0.04 1.64 1.42 2or7B1 LEU 10 HD13 -0.06 0.02 -0.12 -0.04 0.93 0.73 2or7B1 LEU 10 HD23 -0.41 -0.01 -0.05 -0.04 0.89 0.38 2or7B1 ALA 11 H 0.01 0.77 0.10 -0.55 8.40 8.73 2or7B1 ALA 11 HA 0.03 0.02 0.10 -0.75 4.34 3.73 2or7B1 ALA 11 HB3 0.02 -0.05 0.03 -0.04 1.41 1.36 2or7B1 GLY 12 H 0.01 0.78 0.22 -0.55 8.43 8.90 2or7B1 GLY 12 HA2 -0.07 -0.01 0.33 -0.51 4.01 3.76 2or7B1 GLY 12 HA3 -0.03 0.09 0.66 -0.51 4.01 4.21 2or7B1 HIS 13 H 0.12 0.44 -0.03 -0.55 8.41 8.39 2or7B1 HIS 13 HA -0.05 0.15 0.96 -0.75 4.63 4.94 2or7B1 HIS 13 HB2 -0.04 0.07 0.05 -0.04 3.26 3.30 2or7B1 HIS 13 HB3 -0.04 0.03 0.13 -0.04 3.20 3.27 2or7B1 HIS 13 HD2 -0.03 -0.03 0.01 -0.04 6.97 6.88 2or7B1 HIS 13 HE1 -0.02 -0.03 -0.05 -0.04 7.75 7.60 2or7B1 PRO 14 HA -0.07 0.35 0.77 -0.51 4.44 4.98 2or7B1 PRO 14 HB2 -0.07 0.03 -0.06 -0.04 2.28 2.14 2or7B1 PRO 14 HB3 -0.07 -0.07 0.08 -0.04 2.02 1.92 2or7B1 PRO 14 HG2 -0.01 0.04 0.04 -0.04 2.03 2.05 2or7B1 PRO 14 HG3 -0.03 0.03 0.06 -0.04 2.03 2.05 2or7B1 PRO 14 HD2 0.07 0.12 0.26 -0.04 3.68 4.08 2or7B1 PRO 14 HD3 -0.05 0.10 0.22 -0.04 3.65 3.88 2or7B1 VAL 15 H -0.12 0.50 0.34 -0.55 8.24 8.41 2or7B1 VAL 15 HA -0.09 0.16 0.76 -0.75 4.13 4.21 2or7B1 VAL 15 HB -0.09 -0.01 -0.14 -0.04 2.12 1.84 2or7B1 VAL 15 HG13 -0.18 0.01 -0.09 -0.04 0.97 0.66 2or7B1 VAL 15 HG23 -0.13 0.03 -0.17 -0.04 0.95 0.65 2or7B1 THR 16 H -0.12 0.23 0.14 -0.55 8.28 7.98 2or7B1 THR 16 HA -0.21 0.40 1.19 -0.75 4.39 5.02 2or7B1 THR 16 HB -0.08 -0.02 0.03 -0.04 4.32 4.22 2or7B1 THR 16 HG23 -0.08 -0.01 -0.37 -0.04 1.22 0.72 2or7B1 LEU 17 H -0.34 0.76 0.25 -0.55 8.37 8.49 2or7B1 LEU 17 HA -0.50 0.18 0.82 -0.75 4.35 4.09 2or7B1 LEU 17 HB2 -0.63 -0.09 0.17 -0.04 1.64 1.04 2or7B1 LEU 17 HB3 -0.90 0.04 -0.02 -0.04 1.64 0.72 2or7B1 LEU 17 HG -0.53 0.02 -0.17 -0.04 1.64 0.92 2or7B1 LEU 17 HD13 -0.51 -0.00 -0.10 -0.04 0.93 0.28 2or7B1 LEU 17 HD23 -0.50 0.03 -0.21 -0.04 0.89 0.17 2or7B1 PRO 18 HA 0.16 -0.06 0.47 -0.51 4.44 4.50 2or7B1 PRO 18 HB2 0.17 0.02 -0.06 -0.04 2.28 2.37 2or7B1 PRO 18 HB3 0.09 0.02 0.01 -0.04 2.02 2.10 2or7B1 PRO 18 HG2 0.36 0.03 0.09 -0.04 2.03 2.47 2or7B1 PRO 18 HG3 0.13 0.05 0.05 -0.04 2.03 2.22 2or7B1 PRO 18 HD2 -0.16 0.09 0.24 -0.04 3.68 3.81 2or7B1 PRO 18 HD3 -0.04 0.21 0.02 -0.04 3.65 3.80 2or7B1 CYS 19 H 0.26 0.14 0.05 -0.55 8.50 8.39 2or7B1 CYS 19 HA 0.25 0.14 0.57 -0.75 4.58 4.79 2or7B1 CYS 19 HB2 0.40 0.06 -0.24 -0.04 2.97 3.15 2or7B1 CYS 19 HB3 0.29 0.02 -0.20 -0.04 2.97 3.05 2or7B1 ILE 20 H 0.22 0.30 0.09 -0.55 8.25 8.31 2or7B1 ILE 20 HA 0.14 0.40 1.02 -0.75 4.18 4.98 2or7B1 ILE 20 HB 0.06 -0.01 -0.05 -0.04 1.89 1.85 2or7B1 ILE 20 HG12 0.08 0.02 -0.18 -0.04 1.49 1.37 2or7B1 ILE 20 HG13 0.12 -0.19 -0.53 -0.04 1.21 0.58 2or7B1 ILE 20 HG23 -0.03 0.01 -0.16 -0.04 0.93 0.72 2or7B1 ILE 20 HD13 0.04 0.01 -0.10 -0.04 0.88 0.79 2or7B1 TYR 21 H -0.08 0.53 0.30 -0.55 8.29 8.49 2or7B1 TYR 21 HA -0.14 0.10 0.66 -0.75 4.56 4.43 2or7B1 TYR 21 HB2 -0.13 0.02 0.08 -0.04 3.06 2.98 2or7B1 TYR 21 HB3 -0.06 0.02 -0.23 -0.04 2.98 2.66 2or7B1 TYR 21 HD2 -0.05 0.02 -0.19 -0.04 7.15 6.88 2or7B1 TYR 21 HE2 -0.08 0.21 -0.11 -0.04 6.85 6.84 2or7B1 SER 22 H -0.01 0.18 0.13 -0.55 8.46 8.22 2or7B1 SER 22 HA -0.21 0.14 0.68 -0.75 4.49 4.34 2or7B1 SER 22 HB2 -0.05 0.09 0.12 -0.04 3.95 4.06 2or7B1 SER 22 HB3 -0.01 0.06 0.21 -0.04 3.93 4.14 2or7B1 THR 23 H -0.36 0.27 0.18 -0.55 8.28 7.82 2or7B1 THR 23 HA -0.09 0.38 0.47 -0.75 4.39 4.39 2or7B1 THR 23 HB -0.13 -0.02 -0.15 -0.04 4.32 3.98 2or7B1 THR 23 HG23 -0.47 0.11 -0.16 -0.04 1.22 0.66 2or7B1 HIS 24 H -0.18 0.04 -0.11 -0.55 8.41 7.62 2or7B1 HIS 24 HA -0.01 0.14 0.46 -0.75 4.63 4.47 2or7B1 HIS 24 HB2 -0.02 -0.05 0.06 -0.04 3.26 3.20 2or7B1 HIS 24 HB3 -0.01 0.06 0.01 -0.04 3.20 3.21 2or7B1 HIS 24 HD2 -0.02 0.00 0.02 -0.04 6.97 6.93 2or7B1 HIS 24 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.70 2or7B1 LEU 25 H 0.05 -0.01 -0.34 -0.55 8.37 7.53 2or7B1 LEU 25 HA 0.05 0.19 0.72 -0.75 4.35 4.56 2or7B1 LEU 25 HB2 0.03 -0.08 0.08 -0.04 1.64 1.64 2or7B1 LEU 25 HB3 0.03 0.07 -0.04 -0.04 1.64 1.66 2or7B1 LEU 25 HG 0.02 -0.01 0.00 -0.04 1.64 1.61 2or7B1 LEU 25 HD13 0.02 0.02 0.02 -0.04 0.93 0.95 2or7B1 LEU 25 HD23 0.05 -0.01 -0.16 -0.04 0.89 0.73 2or7B1 GLY 26 H 0.08 0.32 -0.04 -0.55 8.43 8.25 2or7B1 GLY 26 HA2 0.05 0.20 0.84 -0.51 4.01 4.59 2or7B1 GLY 26 HA3 0.10 -0.02 0.29 -0.51 4.01 3.87 2or7B1 GLY 27 H 0.07 0.19 -0.26 -0.55 8.43 7.88 2or7B1 GLY 27 HA2 0.06 0.05 0.32 -0.51 4.01 3.93 2or7B1 GLY 27 HA3 0.05 0.08 0.48 -0.51 4.01 4.12 2or7B1 ILE 28 H 0.03 0.14 0.11 -0.55 8.25 7.98 2or7B1 ILE 28 HA 0.02 0.12 0.78 -0.75 4.18 4.35 2or7B1 ILE 28 HB -0.14 -0.05 0.19 -0.04 1.89 1.84 2or7B1 ILE 28 HG12 -0.14 0.14 0.02 -0.04 1.49 1.46 2or7B1 ILE 28 HG13 -0.03 -0.09 -0.07 -0.04 1.21 0.98 2or7B1 ILE 28 HG23 -0.82 -0.02 -0.10 -0.04 0.93 -0.05 2or7B1 ILE 28 HD13 0.02 -0.03 0.03 -0.04 0.88 0.86 2or7B1 VAL 29 H 0.10 0.19 0.01 -0.55 8.24 7.99 2or7B1 VAL 29 HA -0.02 0.24 0.96 -0.75 4.13 4.55 2or7B1 VAL 29 HB -0.10 0.12 -0.01 -0.04 2.12 2.09 2or7B1 VAL 29 HG13 -0.02 -0.00 -0.31 -0.04 0.97 0.60 2or7B1 VAL 29 HG23 -0.31 -0.01 -0.43 -0.04 0.95 0.15 2or7B1 PRO 30 HA 0.07 -0.16 0.20 -0.51 4.44 4.04 2or7B1 PRO 30 HB2 0.17 -0.01 0.02 -0.04 2.28 2.41 2or7B1 PRO 30 HB3 0.22 0.23 0.18 -0.04 2.02 2.61 2or7B1 PRO 30 HG2 0.07 0.04 0.07 -0.04 2.03 2.17 2or7B1 PRO 30 HG3 0.08 0.04 -0.05 -0.04 2.03 2.06 2or7B1 PRO 30 HD2 -0.01 0.16 0.18 -0.04 3.68 3.97 2or7B1 PRO 30 HD3 0.02 0.19 0.18 -0.04 3.65 4.00 2or7B1 MET 31 H 0.07 0.12 0.27 -0.55 8.47 8.39 2or7B1 MET 31 HA -0.27 0.20 0.86 -0.75 4.52 4.56 2or7B1 MET 31 HB2 -0.32 0.12 0.09 -0.04 2.15 2.00 2or7B1 MET 31 HB3 -0.20 0.04 -0.16 -0.04 2.03 1.68 2or7B1 MET 31 HG2 -0.02 0.02 -0.14 -0.04 2.63 2.45 2or7B1 MET 31 HG3 -0.00 -0.18 -0.08 -0.04 2.56 2.25 2or7B1 MET 31 HE3 -0.79 0.03 -0.17 -0.04 2.10 1.12 2or7B1 CYS 32 H -0.51 0.62 0.40 -0.55 8.50 8.46 2or7B1 CYS 32 HA -0.56 0.20 0.78 -0.75 4.58 4.24 2or7B1 CYS 32 HB2 -1.57 0.08 0.22 -0.04 2.97 1.66 2or7B1 CYS 32 HB3 -2.95 -0.01 -0.02 -0.04 2.97 -0.05 2or7B1 TRP 33 H -0.14 0.39 0.40 -0.55 7.97 8.08 2or7B1 TRP 33 HA -0.10 0.34 1.13 -0.75 4.62 5.24 2or7B1 TRP 33 HB2 -0.11 -0.13 0.18 -0.04 3.23 3.12 2or7B1 TRP 33 HB3 -0.04 0.05 0.01 -0.04 3.23 3.22 2or7B1 TRP 33 HD1 -0.06 -0.07 -0.17 -0.04 7.22 6.87 2or7B1 TRP 33 HE1 -0.00 0.58 -0.03 -0.04 10.20 10.71 2or7B1 TRP 33 HE3 0.12 0.07 -0.05 -0.04 7.59 7.68 2or7B1 TRP 33 HZ2 0.04 0.00 0.01 -0.04 7.44 7.45 2or7B1 TRP 33 HZ3 0.24 -0.02 -0.22 -0.04 7.13 7.08 2or7B1 TRP 33 HH2 0.16 0.04 -0.21 -0.04 7.19 7.14 2or7B1 GLY 34 H 0.18 0.70 0.40 -0.55 8.43 9.16 2or7B1 GLY 34 HA2 0.01 0.19 1.00 -0.51 4.01 4.70 2or7B1 GLY 34 HA3 0.00 -0.08 0.26 -0.51 4.01 3.68 2or7B1 LEU 35 H -0.03 0.46 0.26 -0.55 8.37 8.51 2or7B1 LEU 35 HA -0.30 0.12 0.78 -0.75 4.35 4.19 2or7B1 LEU 35 HB2 -0.07 -0.05 0.21 -0.04 1.64 1.69 2or7B1 LEU 35 HB3 -0.16 0.05 0.05 -0.04 1.64 1.54 2or7B1 LEU 35 HG -0.11 -0.02 0.01 -0.04 1.64 1.49 2or7B1 LEU 35 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.85 2or7B1 LEU 35 HD23 -0.22 0.01 0.01 -0.04 0.89 0.65 2or7B1 GLY 36 H -0.23 0.66 0.26 -0.55 8.43 8.58 2or7B1 GLY 36 HA2 -0.01 0.02 0.30 -0.51 4.01 3.80 2or7B1 GLY 36 HA3 0.01 0.13 0.74 -0.51 4.01 4.38 2or7B1 GLU 37 H 0.11 0.11 0.04 -0.55 8.60 8.32 2or7B1 GLU 37 HA 0.12 0.08 0.39 -0.75 4.29 4.13 2or7B1 GLU 37 HB2 0.10 0.06 -0.04 -0.04 2.09 2.16 2or7B1 GLU 37 HB3 -0.00 0.04 0.06 -0.04 1.99 2.04 2or7B1 GLU 37 HG2 0.38 -0.05 0.04 -0.04 2.34 2.66 2or7B1 GLU 37 HG3 0.17 -0.11 0.08 -0.04 2.34 2.45 2or7B1 CYS 38 H -0.01 0.11 0.08 -0.55 8.50 8.13 2or7B1 CYS 38 HA 0.05 0.04 0.22 -0.75 4.58 4.14 2or7B1 CYS 38 HB2 -0.16 0.04 0.02 -0.04 2.97 2.83 2or7B1 CYS 38 HB3 -0.27 0.00 -0.10 -0.04 2.97 2.56 2or7B1 ARG 39 H 0.05 0.09 -0.12 -0.55 8.46 7.92 2or7B1 ARG 39 HA 0.05 0.00 0.26 -0.75 4.34 3.89 2or7B1 ARG 39 HB2 -0.37 0.04 -0.27 -0.04 1.90 1.26 2or7B1 ARG 39 HB3 -0.18 0.07 0.12 -0.04 1.80 1.77 2or7B1 ARG 39 HG2 -0.30 -0.04 -0.03 -0.04 1.67 1.26 2or7B1 ARG 39 HG3 -0.30 0.04 -0.04 -0.04 1.67 1.33 2or7B1 ARG 39 HD2 -0.15 0.02 -0.04 -0.04 3.22 3.02 2or7B1 ARG 39 HD3 -0.07 0.05 -0.06 -0.04 3.22 3.10 2or7B1 HIS 40 H 0.15 -0.10 -0.16 -0.55 8.41 7.76 2or7B1 HIS 40 HA 0.01 0.06 0.34 -0.75 4.63 4.29 2or7B1 HIS 40 HB2 -0.01 0.11 -0.58 -0.04 3.26 2.75 2or7B1 HIS 40 HB3 0.01 -0.04 -0.14 -0.04 3.20 2.98 2or7B1 HIS 40 HD2 -0.01 -0.07 0.11 -0.04 6.97 6.95 2or7B1 HIS 40 HE1 -0.01 -0.01 0.04 -0.04 7.75 7.73 2or7B1 SER 41 H 0.14 0.49 -0.18 -0.55 8.46 8.36 2or7B1 SER 41 HA 0.08 0.10 0.82 -0.75 4.49 4.74 2or7B1 SER 41 HB2 0.06 0.06 -0.06 -0.04 3.95 3.97 2or7B1 SER 41 HB3 0.08 0.33 -0.32 -0.04 3.93 3.98 2or7B1 TYR 42 H 0.23 0.24 -0.20 -0.55 8.29 8.01 2or7B1 TYR 42 HA 0.12 0.12 0.47 -0.75 4.56 4.51 2or7B1 TYR 42 HB2 0.15 -0.04 0.07 -0.04 3.06 3.20 2or7B1 TYR 42 HB3 0.10 0.02 0.04 -0.04 2.98 3.10 2or7B1 TYR 42 HD2 0.17 -0.00 -0.05 -0.04 7.15 7.22 2or7B1 TYR 42 HE2 0.19 0.01 -0.08 -0.04 6.85 6.94 2or7B1 CYS 43 H 0.03 0.58 -1.45 -0.55 8.50 7.11 2or7B1 CYS 43 HA -0.06 0.01 -0.03 -0.75 4.58 3.75 2or7B1 CYS 43 HB2 -0.34 0.26 0.16 -0.04 2.97 3.00 2or7B1 CYS 43 HB3 -0.31 -0.03 0.03 -0.04 2.97 2.61 2or7B1 ILE 44 H 0.03 -0.02 -0.22 -0.55 8.25 7.50 2or7B1 ILE 44 HA 0.05 0.12 0.36 -0.75 4.18 3.96 2or7B1 ILE 44 HB 0.06 -0.01 0.04 -0.04 1.89 1.94 2or7B1 ILE 44 HG12 0.03 0.04 -0.00 -0.04 1.49 1.51 2or7B1 ILE 44 HG13 0.03 0.01 -0.17 -0.04 1.21 1.04 2or7B1 ILE 44 HG23 0.03 -0.00 0.08 -0.04 0.93 1.00 2or7B1 ILE 44 HD13 0.04 0.00 0.05 -0.04 0.88 0.93 2or7B1 ARG 45 H 0.02 0.01 -0.26 -0.55 8.46 7.67 2or7B1 ARG 45 HA 0.03 0.21 0.72 -0.75 4.34 4.55 2or7B1 ARG 45 HB2 -0.01 0.01 0.21 -0.04 1.90 2.07 2or7B1 ARG 45 HB3 -0.01 0.03 0.14 -0.04 1.80 1.92 2or7B1 ARG 45 HG2 0.01 -0.03 -0.25 -0.04 1.67 1.37 2or7B1 ARG 45 HG3 -0.00 0.02 -0.01 -0.04 1.67 1.64 2or7B1 ARG 45 HD2 0.02 0.06 0.05 -0.04 3.22 3.31 2or7B1 ARG 45 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.17 2or7B1 SER 46 H 0.09 0.28 -0.27 -0.55 8.46 8.01 2or7B1 SER 46 HA -0.04 0.09 0.59 -0.75 4.49 4.37 2or7B1 SER 46 HB2 0.18 0.19 0.07 -0.04 3.95 4.34 2or7B1 SER 46 HB3 0.29 -0.02 -0.01 -0.04 3.93 4.16 2or7B1 LEU 47 H -0.04 0.67 0.47 -0.55 8.37 8.92 2or7B1 LEU 47 HA -0.23 0.11 0.90 -0.75 4.35 4.38 2or7B1 LEU 47 HB2 -0.08 -0.01 0.02 -0.04 1.64 1.54 2or7B1 LEU 47 HB3 -0.70 -0.06 0.04 -0.04 1.64 0.88 2or7B1 LEU 47 HG -0.11 0.02 -0.16 -0.04 1.64 1.35 2or7B1 LEU 47 HD13 -0.01 0.00 -0.16 -0.04 0.93 0.72 2or7B1 LEU 47 HD23 -0.65 0.02 -0.06 -0.04 0.89 0.16 2or7B1 ILE 48 H -0.02 0.21 0.38 -0.55 8.25 8.28 2or7B1 ILE 48 HA 0.08 0.38 0.96 -0.75 4.18 4.84 2or7B1 ILE 48 HB 0.28 -0.11 0.04 -0.04 1.89 2.05 2or7B1 ILE 48 HG12 0.01 -0.07 -0.57 -0.04 1.49 0.82 2or7B1 ILE 48 HG13 0.02 -0.02 -0.21 -0.04 1.21 0.96 2or7B1 ILE 48 HG23 0.17 0.01 -0.21 -0.04 0.93 0.86 2or7B1 ILE 48 HD13 0.06 0.07 0.03 -0.04 0.88 1.00 2or7B1 TRP 49 H 0.28 0.55 0.39 -0.55 7.97 8.65 2or7B1 TRP 49 HA 0.06 0.30 1.02 -0.75 4.62 5.25 2or7B1 TRP 49 HB2 0.18 -0.05 0.04 -0.04 3.23 3.36 2or7B1 TRP 49 HB3 0.07 0.03 0.00 -0.04 3.23 3.29 2or7B1 TRP 49 HD1 0.13 -0.05 -0.20 -0.04 7.22 7.06 2or7B1 TRP 49 HE1 -0.06 0.05 -0.02 -0.04 10.20 10.13 2or7B1 TRP 49 HE3 -0.01 0.08 0.14 -0.04 7.59 7.76 2or7B1 TRP 49 HZ2 -0.20 0.06 -0.02 -0.04 7.44 7.24 2or7B1 TRP 49 HZ3 -0.05 -0.03 -0.12 -0.04 7.13 6.90 2or7B1 TRP 49 HH2 -0.12 -0.01 -0.07 -0.04 7.19 6.95 2or7B1 THR 50 H 0.33 0.55 0.42 -0.55 8.28 9.04 2or7B1 THR 50 HA 0.20 0.22 1.16 -0.75 4.39 5.22 2or7B1 THR 50 HB 0.13 -0.05 -0.06 -0.04 4.32 4.30 2or7B1 THR 50 HG23 0.13 0.04 -0.25 -0.04 1.22 1.09 2or7B1 ASN 51 H 0.16 0.28 0.24 -0.55 8.53 8.66 2or7B1 ASN 51 HA 0.13 0.25 0.85 -0.75 4.76 5.23 2or7B1 ASN 51 HB2 0.12 0.07 0.19 -0.04 2.88 3.23 2or7B1 ASN 51 HB3 0.11 0.05 0.05 -0.04 2.79 2.95 2or7B1 ASN 51 HD21 0.10 -0.00 -0.02 -0.04 7.03 7.06 2or7B1 ASN 51 HD22 0.08 0.06 0.01 -0.04 7.74 7.85 2or7B1 GLY 52 H 0.10 0.01 -0.31 -0.55 8.43 7.68 2or7B1 GLY 52 HA2 -0.04 0.36 -0.05 -0.51 4.01 3.78 2or7B1 GLY 52 HA3 -0.13 0.26 0.36 -0.51 4.01 4.00 2or7B1 TYR 53 H 0.25 -0.07 -0.35 -0.55 8.29 7.57 2or7B1 TYR 53 HA 0.05 0.21 0.92 -0.75 4.56 4.98 2or7B1 TYR 53 HB2 0.04 0.00 -0.05 -0.04 3.06 3.01 2or7B1 TYR 53 HB3 0.03 -0.01 0.00 -0.04 2.98 2.96 2or7B1 TYR 53 HD2 0.03 -0.01 -0.10 -0.04 7.15 7.03 2or7B1 TYR 53 HE2 0.03 0.05 -0.01 -0.04 6.85 6.87 2or7B1 THR 54 H 0.19 -0.04 0.14 -0.55 8.28 8.01 2or7B1 THR 54 HA 0.11 0.21 0.77 -0.75 4.39 4.72 2or7B1 THR 54 HB 0.08 0.08 0.08 -0.04 4.32 4.53 2or7B1 THR 54 HG23 0.10 -0.00 -0.24 -0.04 1.22 1.04 2or7B1 VAL 55 H 0.09 0.19 0.17 -0.55 8.24 8.13 2or7B1 VAL 55 HA 0.14 0.14 0.71 -0.75 4.13 4.36 2or7B1 VAL 55 HB 0.07 0.00 0.18 -0.04 2.12 2.34 2or7B1 VAL 55 HG13 0.10 0.01 -0.09 -0.04 0.97 0.95 2or7B1 VAL 55 HG23 0.09 -0.01 0.06 -0.04 0.95 1.05 2or7B1 THR 56 H 0.20 0.62 0.44 -0.55 8.28 9.00 2or7B1 THR 56 HA 0.10 0.18 0.85 -0.75 4.39 4.76 2or7B1 THR 56 HB 0.08 0.01 0.05 -0.04 4.32 4.43 2or7B1 THR 56 HG23 0.10 0.01 -0.11 -0.04 1.22 1.18 2or7B1 HIS 57 H 0.23 0.27 0.19 -0.55 8.41 8.55 2or7B1 HIS 57 HA 0.10 0.13 0.53 -0.75 4.63 4.63 2or7B1 HIS 57 HB2 0.09 0.14 -0.10 -0.04 3.26 3.36 2or7B1 HIS 57 HB3 0.30 -0.11 -0.07 -0.04 3.20 3.29 2or7B1 HIS 57 HD2 0.37 -0.10 -0.44 -0.04 6.97 6.75 2or7B1 HIS 57 HE1 0.07 0.03 -0.09 -0.04 7.75 7.71 2or7B1 GLN 58 H -0.43 0.31 0.09 -0.55 8.47 7.90 2or7B1 GLN 58 HA -0.15 0.33 0.90 -0.75 4.36 4.68 2or7B1 GLN 58 HB2 0.01 0.15 0.10 -0.04 2.15 2.37 2or7B1 GLN 58 HB3 -0.01 -0.02 -0.05 -0.04 2.02 1.91 2or7B1 GLN 58 HG2 -0.03 -0.06 -0.07 -0.04 2.40 2.19 2or7B1 GLN 58 HG3 -0.05 -0.01 -0.12 -0.04 2.39 2.17 2or7B1 GLN 58 HE21 0.01 -0.02 -0.14 -0.04 6.97 6.77 2or7B1 GLN 58 HE22 0.00 -0.05 -0.23 -0.04 7.69 7.37 2or7B1 ARG 59 H -0.12 0.55 0.27 -0.55 8.46 8.61 2or7B1 ARG 59 HA -0.02 0.05 0.44 -0.75 4.34 4.07 2or7B1 ARG 59 HB2 -0.05 0.20 0.27 -0.04 1.90 2.27 2or7B1 ARG 59 HB3 -0.08 -0.08 0.24 -0.04 1.80 1.84 2or7B1 ARG 59 HG2 0.12 -0.06 -0.20 -0.04 1.67 1.49 2or7B1 ARG 59 HG3 0.07 -0.00 0.07 -0.04 1.67 1.76 2or7B1 ARG 59 HD2 -0.04 -0.03 -0.00 -0.04 3.22 3.11 2or7B1 ARG 59 HD3 0.06 -0.04 -0.02 -0.04 3.22 3.18 2or7B1 ASN 60 H 0.20 0.25 0.07 -0.55 8.53 8.50 2or7B1 ASN 60 HA 0.04 0.17 0.40 -0.75 4.76 4.62 2or7B1 ASN 60 HB2 0.04 -0.07 0.17 -0.04 2.88 2.97 2or7B1 ASN 60 HB3 0.08 0.22 -0.02 -0.04 2.79 3.03 2or7B1 ASN 60 HD21 0.31 0.03 -0.07 -0.04 7.03 7.26 2or7B1 ASN 60 HD22 0.16 0.10 -0.13 -0.04 7.74 7.83 2or7B1 SER 61 H 0.00 0.18 0.12 -0.55 8.46 8.22 2or7B1 SER 61 HA -0.01 0.16 0.36 -0.75 4.49 4.25 2or7B1 SER 61 HB2 -0.03 0.03 0.09 -0.04 3.95 4.00 2or7B1 SER 61 HB3 -0.01 0.02 0.11 -0.04 3.93 4.00 2or7B1 ARG 62 H -0.11 0.02 -0.48 -0.55 8.46 7.33 2or7B1 ARG 62 HA -0.20 0.08 0.46 -0.75 4.34 3.93 2or7B1 ARG 62 HB2 -0.56 -0.02 -0.01 -0.04 1.90 1.26 2or7B1 ARG 62 HB3 -0.51 0.05 0.04 -0.04 1.80 1.35 2or7B1 ARG 62 HG2 -0.15 -0.02 -0.09 -0.04 1.67 1.36 2or7B1 ARG 62 HG3 -0.14 -0.07 -0.04 -0.04 1.67 1.38 2or7B1 ARG 62 HD2 -0.18 0.37 -0.06 -0.04 3.22 3.30 2or7B1 ARG 62 HD3 -0.11 -0.03 -0.05 -0.04 3.22 2.99 2or7B1 TYR 63 H -0.04 0.36 -0.17 -0.55 8.29 7.89 2or7B1 TYR 63 HA -0.13 0.24 0.97 -0.75 4.56 4.88 2or7B1 TYR 63 HB2 -0.06 0.04 0.21 -0.04 3.06 3.21 2or7B1 TYR 63 HB3 -0.11 -0.02 -0.02 -0.04 2.98 2.79 2or7B1 TYR 63 HD2 -0.08 -0.02 0.02 -0.04 7.15 7.03 2or7B1 TYR 63 HE2 0.04 0.02 -0.06 -0.04 6.85 6.81 2or7B1 GLN 64 H -0.08 0.69 0.36 -0.55 8.47 8.90 2or7B1 GLN 64 HA -0.00 0.18 0.96 -0.75 4.36 4.74 2or7B1 GLN 64 HB2 -0.06 -0.03 -0.00 -0.04 2.15 2.01 2or7B1 GLN 64 HB3 -0.03 -0.02 -0.09 -0.04 2.02 1.84 2or7B1 GLN 64 HG2 -0.06 0.03 -0.60 -0.04 2.40 1.72 2or7B1 GLN 64 HG3 -0.05 -0.04 -0.13 -0.04 2.39 2.13 2or7B1 GLN 64 HE21 -0.01 -0.11 -0.00 -0.04 6.97 6.81 2or7B1 GLN 64 HE22 -0.03 0.39 -0.06 -0.04 7.69 7.96 2or7B1 LEU 65 H 0.01 0.23 0.09 -0.55 8.37 8.16 2or7B1 LEU 65 HA 0.00 0.34 0.89 -0.75 4.35 4.83 2or7B1 LEU 65 HB2 0.06 -0.05 0.19 -0.04 1.64 1.80 2or7B1 LEU 65 HB3 0.08 0.04 0.01 -0.04 1.64 1.73 2or7B1 LEU 65 HG 0.10 -0.05 -0.14 -0.04 1.64 1.51 2or7B1 LEU 65 HD13 0.18 -0.02 -0.15 -0.04 0.93 0.89 2or7B1 LEU 65 HD23 0.12 0.05 -0.35 -0.04 0.89 0.67 2or7B1 LYS 66 H -0.01 0.21 -0.02 -0.55 8.42 8.04 2or7B1 LYS 66 HA 0.00 0.19 0.73 -0.75 4.32 4.49 2or7B1 LYS 66 HB2 -0.02 -0.01 -0.03 -0.04 1.87 1.76 2or7B1 LYS 66 HB3 -0.01 0.01 0.06 -0.04 1.79 1.81 2or7B1 LYS 66 HG2 -0.02 0.03 -0.11 -0.04 1.46 1.33 2or7B1 LYS 66 HG3 -0.04 -0.03 -0.21 -0.04 1.46 1.14 2or7B1 LYS 66 HD2 -0.04 -0.01 -0.09 -0.04 1.69 1.51 2or7B1 LYS 66 HD3 -0.03 0.00 -0.05 -0.04 1.68 1.56 2or7B1 LYS 66 HE2 -0.06 0.01 -0.10 -0.04 2.99 2.81 2or7B1 LYS 66 HE3 -0.04 -0.00 -0.07 -0.04 2.99 2.83 2or7B1 GLY 67 H 0.03 0.06 -0.17 -0.55 8.43 7.80 2or7B1 GLY 67 HA2 0.01 0.14 0.58 -0.51 4.01 4.24 2or7B1 GLY 67 HA3 0.02 -0.01 0.25 -0.51 4.01 3.77 2or7B1 ASN 68 H 0.01 0.11 0.10 -0.55 8.53 8.20 2or7B1 ASN 68 HA 0.02 0.15 0.63 -0.75 4.76 4.80 2or7B1 ASN 68 HB2 0.00 0.06 0.13 -0.04 2.88 3.03 2or7B1 ASN 68 HB3 -0.02 -0.03 0.21 -0.04 2.79 2.91 2or7B1 ASN 68 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 2or7B1 ASN 68 HD22 -0.00 0.03 0.02 -0.04 7.74 7.75 2or7B1 ILE 69 H 0.04 0.36 0.16 -0.55 8.25 8.25 2or7B1 ILE 69 HA 0.04 0.15 0.11 -0.75 4.18 3.73 2or7B1 ILE 69 HB 0.06 0.14 0.06 -0.04 1.89 2.11 2or7B1 ILE 69 HG12 0.09 -0.01 -0.09 -0.04 1.49 1.43 2or7B1 ILE 69 HG13 0.06 0.19 0.02 -0.04 1.21 1.45 2or7B1 ILE 69 HG23 0.06 0.02 -0.48 -0.04 0.93 0.49 2or7B1 ILE 69 HD13 0.08 -0.01 -0.06 -0.04 0.88 0.85 2or7B1 SER 70 H 0.03 0.13 -0.02 -0.55 8.46 8.06 2or7B1 SER 70 HA -0.17 0.31 0.46 -0.75 4.49 4.34 2or7B1 SER 70 HB2 0.09 0.02 0.11 -0.04 3.95 4.13 2or7B1 SER 70 HB3 0.17 0.01 0.16 -0.04 3.93 4.23 2or7B1 GLU 71 H -0.06 0.20 -0.63 -0.55 8.60 7.56 2or7B1 GLU 71 HA -0.15 0.15 0.78 -0.75 4.29 4.31 2or7B1 GLU 71 HB2 -0.06 0.05 0.09 -0.04 2.09 2.12 2or7B1 GLU 71 HB3 -0.10 -0.02 0.17 -0.04 1.99 2.00 2or7B1 GLU 71 HG2 -0.05 0.06 -0.07 -0.04 2.34 2.24 2or7B1 GLU 71 HG3 -0.02 -0.08 -0.10 -0.04 2.34 2.10 2or7B1 GLY 72 H -0.17 0.58 -0.25 -0.55 8.43 8.04 2or7B1 GLY 72 HA2 -0.65 0.05 0.30 -0.51 4.01 3.19 2or7B1 GLY 72 HA3 -0.51 0.31 0.83 -0.51 4.01 4.13 2or7B1 ASN 73 H -0.05 0.42 -0.13 -0.55 8.53 8.22 2or7B1 ASN 73 HA 0.05 0.14 0.84 -0.75 4.76 5.04 2or7B1 ASN 73 HB2 -0.01 0.06 0.01 -0.04 2.88 2.90 2or7B1 ASN 73 HB3 0.01 -0.11 0.03 -0.04 2.79 2.68 2or7B1 ASN 73 HD21 0.03 0.04 -0.05 -0.04 7.03 7.00 2or7B1 ASN 73 HD22 0.01 -0.02 0.02 -0.04 7.74 7.71 2or7B1 VAL 74 H 0.16 0.59 0.17 -0.55 8.24 8.61 2or7B1 VAL 74 HA 0.16 0.13 0.72 -0.75 4.13 4.39 2or7B1 VAL 74 HB 0.19 -0.06 0.02 -0.04 2.12 2.23 2or7B1 VAL 74 HG13 0.14 -0.01 -0.28 -0.04 0.97 0.78 2or7B1 VAL 74 HG23 0.13 0.02 -0.17 -0.04 0.95 0.89 2or7B1 SER 75 H 0.16 -0.01 -0.32 -0.55 8.46 7.74 2or7B1 SER 75 HA 0.42 0.14 0.51 -0.75 4.49 4.80 2or7B1 SER 75 HB2 0.06 -0.07 -0.07 -0.04 3.95 3.83 2or7B1 SER 75 HB3 0.05 0.11 -0.23 -0.04 3.93 3.81 2or7B1 LEU 76 H -0.21 0.40 0.27 -0.55 8.37 8.29 2or7B1 LEU 76 HA -0.36 0.23 0.82 -0.75 4.35 4.27 2or7B1 LEU 76 HB2 -2.76 0.02 0.02 -0.04 1.64 -1.11 2or7B1 LEU 76 HB3 -1.86 -0.04 0.14 -0.04 1.64 -0.16 2or7B1 LEU 76 HG -0.55 -0.01 -0.49 -0.04 1.64 0.55 2or7B1 LEU 76 HD13 -0.32 0.01 -0.07 -0.04 0.93 0.51 2or7B1 LEU 76 HD23 -0.70 -0.01 -0.11 -0.04 0.89 0.03 2or7B1 THR 77 H -0.21 0.81 0.41 -0.55 8.28 8.74 2or7B1 THR 77 HA -0.20 0.29 1.12 -0.75 4.39 4.84 2or7B1 THR 77 HB -0.11 -0.02 0.11 -0.04 4.32 4.27 2or7B1 THR 77 HG23 -0.10 -0.01 -0.25 -0.04 1.22 0.82 2or7B1 ILE 78 H -0.21 0.68 0.31 -0.55 8.25 8.47 2or7B1 ILE 78 HA -0.26 0.28 0.98 -0.75 4.18 4.43 2or7B1 ILE 78 HB -0.20 -0.07 0.14 -0.04 1.89 1.72 2or7B1 ILE 78 HG12 -0.04 0.01 -0.12 -0.04 1.49 1.30 2or7B1 ILE 78 HG13 -0.31 -0.04 -0.20 -0.04 1.21 0.62 2or7B1 ILE 78 HG23 -0.23 0.02 -0.16 -0.04 0.93 0.52 2or7B1 ILE 78 HD13 -0.36 -0.00 -0.10 -0.04 0.88 0.37 2or7B1 GLU 79 H -0.24 0.74 0.28 -0.55 8.60 8.83 2or7B1 GLU 79 HA -0.12 0.01 0.59 -0.75 4.29 4.02 2or7B1 GLU 79 HB2 -0.15 -0.02 0.04 -0.04 2.09 1.93 2or7B1 GLU 79 HB3 -0.10 -0.05 0.03 -0.04 1.99 1.83 2or7B1 GLU 79 HG2 -0.14 0.16 -0.03 -0.04 2.34 2.29 2or7B1 GLU 79 HG3 -0.10 0.06 -0.02 -0.04 2.34 2.24 2or7B1 ASN 80 H -0.10 0.10 -0.09 -0.55 8.53 7.90 2or7B1 ASN 80 HA -0.09 0.04 0.03 -0.75 4.76 3.98 2or7B1 ASN 80 HB2 -0.09 -0.02 -0.07 -0.04 2.88 2.65 2or7B1 ASN 80 HB3 -0.09 0.05 -0.12 -0.04 2.79 2.59 2or7B1 ASN 80 HD21 -0.05 -0.02 -0.00 -0.04 7.03 6.92 2or7B1 ASN 80 HD22 -0.06 -0.02 -0.00 -0.04 7.74 7.62 2or7B1 THR 81 H -0.06 0.38 -0.21 -0.55 8.28 7.84 2or7B1 THR 81 HA -0.06 0.13 0.27 -0.75 4.39 3.98 2or7B1 THR 81 HB -0.03 -0.00 -0.09 -0.04 4.32 4.16 2or7B1 THR 81 HG23 -0.09 0.03 -0.11 -0.04 1.22 1.01 2or7B1 VAL 82 H -0.01 0.24 0.17 -0.55 8.24 8.10 2or7B1 VAL 82 HA -0.00 0.15 0.77 -0.75 4.13 4.30 2or7B1 VAL 82 HB 0.00 -0.09 0.11 -0.04 2.12 2.11 2or7B1 VAL 82 HG13 -0.01 0.07 -0.10 -0.04 0.97 0.89 2or7B1 VAL 82 HG23 0.01 -0.01 -0.07 -0.04 0.95 0.84 2or7B1 VAL 83 H 0.01 0.19 0.10 -0.55 8.24 7.99 2or7B1 VAL 83 HA 0.01 0.15 0.34 -0.75 4.13 3.89 2or7B1 VAL 83 HB 0.01 -0.04 0.12 -0.04 2.12 2.17 2or7B1 VAL 83 HG13 0.01 0.05 -0.01 -0.04 0.97 0.98 2or7B1 VAL 83 HG23 0.01 0.04 -0.04 -0.04 0.95 0.91 2or7B1 GLY 84 H 0.02 0.03 -0.26 -0.55 8.43 7.66 2or7B1 GLY 84 HA2 0.03 0.11 0.34 -0.51 4.01 3.97 2or7B1 GLY 84 HA3 0.03 0.02 0.26 -0.51 4.01 3.80 2or7B1 ASP 85 H 0.04 0.46 -0.59 -0.55 8.40 7.76 2or7B1 ASP 85 HA 0.13 0.11 0.58 -0.75 4.63 4.68 2or7B1 ASP 85 HB2 0.04 0.11 0.03 -0.04 2.71 2.84 2or7B1 ASP 85 HB3 0.12 -0.01 0.01 -0.04 2.70 2.78 2or7B1 GLY 86 H 0.06 0.36 -0.18 -0.55 8.43 8.12 2or7B1 GLY 86 HA2 0.11 0.03 0.31 -0.51 4.01 3.95 2or7B1 GLY 86 HA3 0.06 -0.03 0.37 -0.51 4.01 3.90 2or7B1 GLY 87 H 0.11 0.52 0.34 -0.55 8.43 8.85 2or7B1 GLY 87 HA2 0.02 -0.05 0.34 -0.51 4.01 3.80 2or7B1 GLY 87 HA3 0.03 0.28 1.01 -0.51 4.01 4.81 2or7B1 PRO 88 HA 0.17 0.39 0.85 -0.51 4.44 5.34 2or7B1 PRO 88 HB2 0.15 -0.01 -0.26 -0.04 2.28 2.12 2or7B1 PRO 88 HB3 0.06 -0.01 0.08 -0.04 2.02 2.12 2or7B1 PRO 88 HG2 -0.01 -0.04 0.16 -0.04 2.03 2.10 2or7B1 PRO 88 HG3 0.05 0.04 0.09 -0.04 2.03 2.17 2or7B1 PRO 88 HD2 -0.02 0.17 0.27 -0.04 3.68 4.06 2or7B1 PRO 88 HD3 -0.04 0.09 0.18 -0.04 3.65 3.84 2or7B1 TYR 89 H 0.39 0.55 0.45 -0.55 8.29 9.13 2or7B1 TYR 89 HA 0.18 0.14 0.95 -0.75 4.56 5.08 2or7B1 TYR 89 HB2 0.31 -0.11 0.04 -0.04 3.06 3.26 2or7B1 TYR 89 HB3 0.39 -0.01 0.07 -0.04 2.98 3.39 2or7B1 TYR 89 HD2 0.10 0.00 -0.18 -0.04 7.15 7.04 2or7B1 TYR 89 HE2 0.06 0.05 -0.11 -0.04 6.85 6.81 2or7B1 CYS 90 H 0.35 0.55 0.37 -0.55 8.50 9.22 2or7B1 CYS 90 HA 0.16 0.29 1.20 -0.75 4.58 5.48 2or7B1 CYS 90 HB2 0.11 0.01 -0.25 -0.04 2.97 2.80 2or7B1 CYS 90 HB3 0.09 0.03 -0.02 -0.04 2.97 3.03 2or7B1 CYS 91 H -0.20 0.53 0.40 -0.55 8.50 8.68 2or7B1 CYS 91 HA -1.25 0.21 1.04 -0.75 4.58 3.82 2or7B1 CYS 91 HB2 -1.91 0.01 0.02 -0.04 2.97 1.05 2or7B1 CYS 91 HB3 -0.55 -0.07 0.17 -0.04 2.97 2.48 2or7B1 VAL 92 H -0.58 0.67 0.32 -0.55 8.24 8.10 2or7B1 VAL 92 HA -0.52 0.33 1.12 -0.75 4.13 4.31 2or7B1 VAL 92 HB -0.21 -0.04 0.10 -0.04 2.12 1.93 2or7B1 VAL 92 HG13 -0.16 -0.00 -0.20 -0.04 0.97 0.56 2or7B1 VAL 92 HG23 0.23 -0.02 -0.23 -0.04 0.95 0.89 2or7B1 VAL 93 H -0.55 0.75 0.29 -0.55 8.24 8.18 2or7B1 VAL 93 HA -0.45 0.15 0.93 -0.75 4.13 4.00 2or7B1 VAL 93 HB -0.40 -0.08 0.20 -0.04 2.12 1.80 2or7B1 VAL 93 HG13 -1.13 0.02 -0.17 -0.04 0.97 -0.36 2or7B1 VAL 93 HG23 -0.25 0.01 -0.19 -0.04 0.95 0.47 2or7B1 GLU 94 H -0.46 0.66 0.16 -0.55 8.60 8.41 2or7B1 GLU 94 HA -2.13 0.03 0.45 -0.75 4.29 1.88 2or7B1 GLU 94 HB2 -0.22 0.10 0.15 -0.04 2.09 2.07 2or7B1 GLU 94 HB3 -0.34 -0.04 0.06 -0.04 1.99 1.62 2or7B1 GLU 94 HG2 -0.29 -0.05 -0.16 -0.04 2.34 1.80 2or7B1 GLU 94 HG3 -0.20 0.05 -0.14 -0.04 2.34 2.02 2or7B1 ILE 95 H -0.58 0.38 -0.04 -0.55 8.25 7.46 2or7B1 ILE 95 HA -0.14 0.21 0.48 -0.75 4.18 3.97 2or7B1 ILE 95 HB -0.10 0.14 -0.11 -0.04 1.89 1.78 2or7B1 ILE 95 HG12 -0.20 0.13 -0.10 -0.04 1.49 1.28 2or7B1 ILE 95 HG13 -0.44 -0.14 -0.22 -0.04 1.21 0.37 2or7B1 ILE 95 HG23 -0.00 0.05 -0.10 -0.04 0.93 0.84 2or7B1 ILE 95 HD13 -0.15 -0.01 -0.02 -0.04 0.88 0.66 2or7B1 PRO 96 HA 0.25 -0.08 0.37 -0.51 4.44 4.47 2or7B1 PRO 96 HB2 0.06 0.03 0.10 -0.04 2.28 2.42 2or7B1 PRO 96 HB3 0.08 -0.01 0.06 -0.04 2.02 2.11 2or7B1 PRO 96 HG2 0.05 0.02 0.09 -0.04 2.03 2.14 2or7B1 PRO 96 HG3 0.09 0.03 0.07 -0.04 2.03 2.18 2or7B1 PRO 96 HD2 0.01 0.13 0.19 -0.04 3.68 3.97 2or7B1 PRO 96 HD3 -0.04 0.44 0.40 -0.04 3.65 4.41 2or7B1 GLY 97 H 0.13 0.08 0.17 -0.55 8.43 8.26 2or7B1 GLY 97 HA2 0.03 -0.04 0.37 -0.51 4.01 3.86 2or7B1 GLY 97 HA3 0.04 0.12 0.49 -0.51 4.01 4.15 2or7B1 ALA 98 H 0.18 0.59 -0.43 -0.55 8.40 8.19 2or7B1 ALA 98 HA 0.08 0.06 0.51 -0.75 4.34 4.24 2or7B1 ALA 98 HB3 0.04 0.02 -0.04 -0.04 1.41 1.38 2or7B1 PHE 99 H 0.32 -0.01 0.05 -0.55 8.34 8.14 2or7B1 PHE 99 HA -0.19 0.05 0.56 -0.75 4.62 4.28 2or7B1 PHE 99 HB2 -0.05 -0.05 0.07 -0.04 3.15 3.08 2or7B1 PHE 99 HB3 -0.72 0.00 -0.12 -0.04 3.06 2.18 2or7B1 PHE 99 HD2 -0.28 0.05 -0.09 -0.04 7.28 6.92 2or7B1 PHE 99 HE2 -0.04 -0.01 -0.20 -0.04 7.38 7.09 2or7B1 PHE 99 HZ 0.04 0.02 -0.09 -0.04 7.32 7.25 2or7B1 HIS 100 H -0.29 0.42 0.39 -0.55 8.41 8.39 2or7B1 HIS 100 HA -0.07 0.17 0.93 -0.75 4.63 4.90 2or7B1 HIS 100 HB2 -0.12 0.08 0.09 -0.04 3.26 3.28 2or7B1 HIS 100 HB3 -0.28 -0.09 0.21 -0.04 3.20 2.99 2or7B1 HIS 100 HD2 -0.09 -0.07 -0.18 -0.04 6.97 6.59 2or7B1 HIS 100 HE1 -0.01 -0.00 -0.00 -0.04 7.75 7.69 2or7B1 PHE 101 H 0.06 0.26 0.19 -0.55 8.34 8.29 2or7B1 PHE 101 HA -0.30 0.40 1.11 -0.75 4.62 5.08 2or7B1 PHE 101 HB2 -0.09 0.01 0.06 -0.04 3.15 3.08 2or7B1 PHE 101 HB3 -0.13 -0.03 -0.04 -0.04 3.06 2.82 2or7B1 PHE 101 HD2 -0.04 0.06 -0.09 -0.04 7.28 7.17 2or7B1 PHE 101 HE2 0.01 -0.03 -0.09 -0.04 7.38 7.23 2or7B1 PHE 101 HZ -0.16 -0.01 -0.09 -0.04 7.32 7.03 2or7B1 VAL 102 H -0.18 0.47 0.34 -0.55 8.24 8.33 2or7B1 VAL 102 HA -0.16 0.18 0.89 -0.75 4.13 4.29 2or7B1 VAL 102 HB -0.18 -0.08 0.13 -0.04 2.12 1.94 2or7B1 VAL 102 HG13 -0.47 0.03 -0.11 -0.04 0.97 0.38 2or7B1 VAL 102 HG23 -0.26 0.01 -0.14 -0.04 0.95 0.51 2or7B1 ASP 103 H -0.14 0.21 0.18 -0.55 8.40 8.10 2or7B1 ASP 103 HA 0.06 0.23 1.09 -0.75 4.63 5.24 2or7B1 ASP 103 HB2 -0.11 0.00 0.26 -0.04 2.71 2.83 2or7B1 ASP 103 HB3 -0.06 0.02 0.16 -0.04 2.70 2.79 2or7B1 TYR 104 H 0.33 0.77 0.43 -0.55 8.29 9.26 2or7B1 TYR 104 HA 0.17 0.18 1.18 -0.75 4.56 5.34 2or7B1 TYR 104 HB2 0.31 0.01 0.05 -0.04 3.06 3.39 2or7B1 TYR 104 HB3 0.16 0.01 -0.05 -0.04 2.98 3.06 2or7B1 TYR 104 HD2 0.27 0.05 -0.04 -0.04 7.15 7.40 2or7B1 TYR 104 HE2 0.21 0.05 -0.11 -0.04 6.85 6.96 2or7B1 MET 105 H 0.28 0.76 0.28 -0.55 8.47 9.24 2or7B1 MET 105 HA 0.05 0.17 0.68 -0.75 4.52 4.67 2or7B1 MET 105 HB2 -0.16 -0.07 -0.16 -0.04 2.15 1.72 2or7B1 MET 105 HB3 0.05 -0.04 -0.09 -0.04 2.03 1.91 2or7B1 MET 105 HG2 -0.09 -0.03 -0.13 -0.04 2.63 2.34 2or7B1 MET 105 HG3 -0.01 0.04 -0.31 -0.04 2.56 2.24 2or7B1 MET 105 HE3 -0.69 -0.01 -0.08 -0.04 2.10 1.28 2or7B1 LEU 106 H 0.20 0.80 0.17 -0.55 8.37 8.99 2or7B1 LEU 106 HA 0.03 0.24 0.88 -0.75 4.35 4.74 2or7B1 LEU 106 HB2 -0.12 -0.05 -0.05 -0.04 1.64 1.38 2or7B1 LEU 106 HB3 0.16 0.15 0.10 -0.04 1.64 2.02 2or7B1 LEU 106 HG -0.00 -0.10 -0.57 -0.04 1.64 0.93 2or7B1 LEU 106 HD13 -0.11 0.02 -0.25 -0.04 0.93 0.56 2or7B1 LEU 106 HD23 -0.18 0.05 -0.22 -0.04 0.89 0.50 2or7B1 GLU 107 H 0.01 0.80 0.32 -0.55 8.60 9.18 2or7B1 GLU 107 HA 0.02 0.11 0.90 -0.75 4.29 4.57 2or7B1 GLU 107 HB2 0.02 -0.00 -0.03 -0.04 2.09 2.03 2or7B1 GLU 107 HB3 0.01 0.05 0.16 -0.04 1.99 2.16 2or7B1 GLU 107 HG2 0.00 -0.03 -0.40 -0.04 2.34 1.87 2or7B1 GLU 107 HG3 0.01 0.01 -0.07 -0.04 2.34 2.25 2or7B1 VAL 108 H 0.02 0.23 0.06 -0.55 8.24 8.00 2or7B1 VAL 108 HA -0.01 0.16 0.79 -0.75 4.13 4.32 2or7B1 VAL 108 HB 0.01 0.02 0.06 -0.04 2.12 2.18 2or7B1 VAL 108 HG13 0.00 -0.02 -0.66 -0.04 0.97 0.25 2or7B1 VAL 108 HG23 -0.00 0.01 -0.32 -0.04 0.95 0.59 2or7B1 LYS 109 H -0.01 0.71 0.22 -0.55 8.42 8.79 2or7B1 LYS 109 HA -0.00 0.13 0.70 -0.75 4.32 4.40 2or7B1 LYS 109 HB2 -0.02 -0.00 0.11 -0.04 1.87 1.92 2or7B1 LYS 109 HB3 -0.01 0.08 0.04 -0.04 1.79 1.86 2or7B1 LYS 109 HG2 -0.01 -0.02 -0.05 -0.04 1.46 1.34 2or7B1 LYS 109 HG3 -0.01 0.02 -0.04 -0.04 1.46 1.39 2or7B1 LYS 109 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.61 2or7B1 LYS 109 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 2or7B1 LYS 109 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.90 2or7B1 LYS 109 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2or7B1 PRO 110 HA 0.01 -0.01 0.54 -0.51 4.44 4.47 2or7B1 PRO 110 HB2 0.00 0.10 0.09 -0.04 2.28 2.43 2or7B1 PRO 110 HB3 0.00 -0.02 0.15 -0.04 2.02 2.11 2or7B1 PRO 110 HG2 -0.00 -0.01 -0.22 -0.04 2.03 1.76 2or7B1 PRO 110 HG3 0.00 0.05 0.08 -0.04 2.03 2.13 2or7B1 PRO 110 HD2 -0.00 0.09 0.21 -0.04 3.68 3.94 2or7B1 PRO 110 HD3 0.00 0.16 0.21 -0.04 3.65 3.98 2or7B1 GLU 111 H 0.02 0.11 0.16 -0.55 8.60 8.34 2or7B1 GLU 111 HA -0.01 0.10 0.38 -0.75 4.29 4.02 2or7B1 GLU 111 HB2 0.02 -0.06 0.09 -0.04 2.09 2.10 2or7B1 GLU 111 HB3 0.02 0.00 0.04 -0.04 1.99 2.02 2or7B1 GLU 111 HG2 0.07 0.03 0.04 -0.04 2.34 2.44 2or7B1 GLU 111 HG3 0.07 -0.00 0.07 -0.04 2.34 2.44 2or7B1 LEU 112 H 0.00 0.08 -0.34 -0.55 8.37 7.57 2or7B1 LEU 112 HA -0.00 0.16 0.65 -0.75 4.35 4.41 2or7B1 LEU 112 HB2 0.00 0.07 -0.13 -0.04 1.64 1.54 2or7B1 LEU 112 HB3 0.00 -0.07 -0.02 -0.04 1.64 1.51 2or7B1 LEU 112 HG 0.00 -0.03 -0.57 -0.04 1.64 1.00 2or7B1 LEU 112 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 2or7B1 LEU 112 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.75 2or7B1 VAL 113 H -0.00 0.19 0.02 -0.55 8.24 7.89 2or7B1 VAL 113 HA -0.00 0.14 0.74 -0.75 4.13 4.26 2or7B1 VAL 113 HB -0.00 -0.03 0.16 -0.04 2.12 2.21 2or7B1 VAL 113 HG13 -0.00 0.04 -0.04 -0.04 0.97 0.92 2or7B1 VAL 113 HG23 -0.00 0.00 -0.02 -0.04 0.95 0.89 2or7B1 PRO 114 HA 0.00 -0.03 0.32 -0.51 4.44 4.22 2or7B1 PRO 114 HB2 0.00 0.02 0.02 -0.04 2.28 2.28 2or7B1 PRO 114 HB3 0.00 0.00 0.06 -0.04 2.02 2.05 2or7B1 PRO 114 HG2 0.00 0.02 0.10 -0.04 2.03 2.10 2or7B1 PRO 114 HG3 0.00 0.03 0.07 -0.04 2.03 2.10 2or7B1 PRO 114 HD2 0.00 0.06 0.23 -0.04 3.68 3.94 2or7B1 PRO 114 HD3 0.00 0.52 0.45 -0.04 3.65 4.58 2or7B1 ARG 115 H 0.00 0.11 0.06 -0.55 8.46 8.08 2or7B1 ARG 115 HA 0.00 0.01 0.20 -0.75 4.34 3.80 2or7B1 ARG 115 HB2 0.00 0.34 0.44 -0.04 1.90 2.63 2or7B1 ARG 115 HB3 0.00 -0.04 0.10 -0.04 1.80 1.82 2or7B1 ARG 115 HG2 0.00 -0.04 -0.10 -0.04 1.67 1.49 2or7B1 ARG 115 HG3 0.00 -0.05 -0.59 -0.04 1.67 0.99 2or7B1 ARG 115 HD2 0.00 -0.03 -0.06 -0.04 3.22 3.09 2or7B1 ARG 115 HD3 0.00 0.06 -0.04 -0.04 3.22 3.20