============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 27 1.000 70.426 2.409 22.254 -99.200 -91.000 TRP 36 1.040 57.480 4.110 20.785 -99.200 -91.000 TRP6 36 1.020 58.130 6.380 20.675 -99.200 -91.000 TRP 47 1.040 56.107 -0.878 29.815 -99.200 -91.000 TRP6 47 1.020 57.983 -0.219 28.537 -99.200 -91.000 TYR 52 0.840 59.728 -8.409 24.400 -99.200 -91.000 TYR 59 0.840 55.772 -9.637 22.437 -99.200 -91.000 TYR 60 0.840 51.857 -3.574 18.401 -99.200 -91.000 PHE 68 1.000 48.646 3.917 19.224 -99.200 -91.000 TYR 80 0.840 60.707 6.165 12.282 -99.200 -91.000 TYR 94 0.840 51.597 8.537 23.171 -99.200 -91.000 TYR 95 0.840 57.374 10.159 29.597 -99.200 -91.000 PHE 109 1.000 70.176 3.624 29.265 -99.200 -91.000 TRP 110 1.040 62.662 5.573 31.684 -99.200 -91.000 TRP6 110 1.020 60.931 4.094 31.069 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ohqB1 GLU 1 HA 0.00 -0.11 0.22 -0.75 4.29 3.65 1ohqB1 VAL 2 H -0.11 0.03 0.07 -0.55 8.24 7.68 1ohqB1 VAL 2 HA -0.06 0.20 0.60 -0.75 4.13 4.11 1ohqB1 VAL 2 HB -0.88 -0.04 0.05 -0.04 2.12 1.21 1ohqB1 VAL 2 HG13 -0.74 -0.01 -0.27 -0.04 0.97 -0.09 1ohqB1 VAL 2 HG23 -0.56 -0.00 -0.06 -0.04 0.95 0.28 1ohqB1 GLN 3 H 0.01 0.42 0.25 -0.55 8.47 8.61 1ohqB1 GLN 3 HA 0.03 0.12 0.59 -0.75 4.36 4.35 1ohqB1 GLN 3 HB2 0.01 -0.00 -0.02 -0.04 2.15 2.09 1ohqB1 GLN 3 HB3 0.02 -0.04 -0.08 -0.04 2.02 1.88 1ohqB1 GLN 3 HG2 0.03 -0.06 -0.02 -0.04 2.40 2.31 1ohqB1 GLN 3 HG3 0.03 0.20 -0.01 -0.04 2.39 2.57 1ohqB1 GLN 3 HE21 0.02 -0.02 -0.07 -0.04 6.97 6.86 1ohqB1 GLN 3 HE22 0.03 -0.02 -0.09 -0.04 7.69 7.56 1ohqB1 LEU 4 H 0.06 0.28 0.04 -0.55 8.37 8.19 1ohqB1 LEU 4 HA 0.01 0.23 0.74 -0.75 4.35 4.58 1ohqB1 LEU 4 HB2 0.07 0.06 -0.28 -0.04 1.64 1.46 1ohqB1 LEU 4 HB3 0.02 -0.11 -0.16 -0.04 1.64 1.34 1ohqB1 LEU 4 HG -0.04 -0.02 -0.29 -0.04 1.64 1.26 1ohqB1 LEU 4 HD13 0.12 0.01 -0.32 -0.04 0.93 0.70 1ohqB1 LEU 4 HD23 0.02 0.01 -0.53 -0.04 0.89 0.34 1ohqB1 LEU 5 H 0.00 0.58 0.06 -0.55 8.37 8.47 1ohqB1 LEU 5 HA 0.05 0.08 0.97 -0.75 4.35 4.69 1ohqB1 LEU 5 HB2 0.02 0.01 -0.02 -0.04 1.64 1.62 1ohqB1 LEU 5 HB3 0.01 0.02 0.21 -0.04 1.64 1.83 1ohqB1 LEU 5 HG 0.03 0.07 -0.16 -0.04 1.64 1.54 1ohqB1 LEU 5 HD13 0.04 -0.01 0.05 -0.04 0.93 0.97 1ohqB1 LEU 5 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85 1ohqB1 GLU 6 H 0.08 0.08 0.21 -0.55 8.60 8.42 1ohqB1 GLU 6 HA 0.14 0.30 0.88 -0.75 4.29 4.86 1ohqB1 GLU 6 HB2 0.12 -0.03 0.08 -0.04 2.09 2.21 1ohqB1 GLU 6 HB3 0.23 0.12 0.10 -0.04 1.99 2.41 1ohqB1 GLU 6 HG2 0.32 0.06 0.04 -0.04 2.34 2.72 1ohqB1 GLU 6 HG3 0.09 -0.05 -0.05 -0.04 2.34 2.29 1ohqB1 SER 7 H 0.12 0.48 0.34 -0.55 8.46 8.85 1ohqB1 SER 7 HA 0.04 0.12 0.57 -0.75 4.49 4.47 1ohqB1 SER 7 HB2 0.03 -0.04 0.19 -0.04 3.95 4.09 1ohqB1 SER 7 HB3 0.04 0.09 -0.03 -0.04 3.93 3.99 1ohqB1 GLY 8 H 0.01 0.18 0.19 -0.55 8.43 8.27 1ohqB1 GLY 8 HA2 -0.01 0.03 0.37 -0.51 4.01 3.89 1ohqB1 GLY 8 HA3 -0.01 0.22 0.58 -0.51 4.01 4.29 1ohqB1 GLY 9 H -0.01 -0.06 -0.19 -0.55 8.43 7.62 1ohqB1 GLY 9 HA2 -0.09 0.10 0.45 -0.51 4.01 3.96 1ohqB1 GLY 9 HA3 -0.04 0.03 0.20 -0.51 4.01 3.69 1ohqB1 GLY 10 H -0.05 0.26 0.36 -0.55 8.43 8.46 1ohqB1 GLY 10 HA2 -0.02 -0.02 0.31 -0.51 4.01 3.78 1ohqB1 GLY 10 HA3 -0.03 0.15 0.64 -0.51 4.01 4.27 1ohqB1 LEU 11 H -0.01 0.11 0.18 -0.55 8.37 8.10 1ohqB1 LEU 11 HA -0.01 0.19 0.70 -0.75 4.35 4.48 1ohqB1 LEU 11 HB2 -0.01 -0.05 0.15 -0.04 1.64 1.69 1ohqB1 LEU 11 HB3 -0.01 0.01 -0.03 -0.04 1.64 1.58 1ohqB1 LEU 11 HG 0.00 -0.04 -0.02 -0.04 1.64 1.53 1ohqB1 LEU 11 HD13 -0.00 -0.00 -0.04 -0.04 0.93 0.84 1ohqB1 LEU 11 HD23 0.00 0.06 -0.09 -0.04 0.89 0.82 1ohqB1 VAL 12 H -0.01 0.53 0.33 -0.55 8.24 8.55 1ohqB1 VAL 12 HA -0.02 0.08 0.76 -0.75 4.13 4.20 1ohqB1 VAL 12 HB -0.02 -0.04 -0.13 -0.04 2.12 1.89 1ohqB1 VAL 12 HG13 -0.03 0.05 -0.11 -0.04 0.97 0.84 1ohqB1 VAL 12 HG23 -0.05 0.05 -0.40 -0.04 0.95 0.51 1ohqB1 GLN 13 H -0.01 0.11 0.13 -0.55 8.47 8.16 1ohqB1 GLN 13 HA 0.00 0.07 0.57 -0.75 4.36 4.25 1ohqB1 GLN 13 HB2 -0.01 -0.04 0.15 -0.04 2.15 2.21 1ohqB1 GLN 13 HB3 -0.00 0.13 0.01 -0.04 2.02 2.12 1ohqB1 PRO 14 HA 0.01 0.18 0.36 -0.51 4.44 4.48 1ohqB1 PRO 14 HB2 0.01 0.04 0.00 -0.04 2.28 2.29 1ohqB1 PRO 14 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1ohqB1 PRO 14 HG2 0.01 0.05 0.05 -0.04 2.03 2.10 1ohqB1 PRO 14 HG3 0.01 0.03 -0.07 -0.04 2.03 1.96 1ohqB1 PRO 14 HD2 0.00 0.14 0.20 -0.04 3.68 3.98 1ohqB1 PRO 14 HD3 0.01 -0.10 0.21 -0.04 3.65 3.73 1ohqB1 GLY 15 H 0.02 0.70 0.16 -0.55 8.43 8.75 1ohqB1 GLY 15 HA2 0.01 -0.01 0.36 -0.51 4.01 3.86 1ohqB1 GLY 15 HA3 0.00 0.10 0.66 -0.51 4.01 4.26 1ohqB1 GLY 16 H -0.00 0.36 -0.55 -0.55 8.43 7.69 1ohqB1 GLY 16 HA2 -0.01 0.05 0.36 -0.51 4.01 3.90 1ohqB1 GLY 16 HA3 -0.01 0.05 0.31 -0.51 4.01 3.85 1ohqB1 SER 17 H -0.03 0.20 0.22 -0.55 8.46 8.30 1ohqB1 SER 17 HA -0.06 0.34 0.93 -0.75 4.49 4.95 1ohqB1 SER 17 HB2 -0.07 0.04 0.04 -0.04 3.95 3.92 1ohqB1 SER 17 HB3 -0.04 -0.04 -0.10 -0.04 3.93 3.72 1ohqB1 LEU 18 H -0.14 0.55 0.28 -0.55 8.37 8.51 1ohqB1 LEU 18 HA -0.10 0.04 0.56 -0.75 4.35 4.09 1ohqB1 LEU 18 HB2 -0.11 0.07 -0.31 -0.04 1.64 1.25 1ohqB1 LEU 18 HB3 -0.20 -0.04 -0.06 -0.04 1.64 1.31 1ohqB1 LEU 18 HG -0.14 0.06 -0.17 -0.04 1.64 1.34 1ohqB1 LEU 18 HD13 -0.07 0.01 0.01 -0.04 0.93 0.83 1ohqB1 LEU 18 HD23 -0.14 -0.01 -0.10 -0.04 0.89 0.60 1ohqB1 ARG 19 H -0.11 0.20 0.12 -0.55 8.46 8.13 1ohqB1 ARG 19 HA -0.20 0.25 0.98 -0.75 4.34 4.62 1ohqB1 ARG 19 HB2 -0.10 -0.05 -0.01 -0.04 1.90 1.69 1ohqB1 ARG 19 HB3 -0.06 -0.01 0.12 -0.04 1.80 1.81 1ohqB1 ARG 19 HG2 0.10 0.09 -0.38 -0.04 1.67 1.44 1ohqB1 ARG 19 HG3 -0.05 -0.04 -0.18 -0.04 1.67 1.36 1ohqB1 ARG 19 HD2 -0.14 -0.01 -0.09 -0.04 3.22 2.93 1ohqB1 ARG 19 HD3 -0.44 -0.02 -0.12 -0.04 3.22 2.60 1ohqB1 LEU 20 H -0.36 0.44 0.23 -0.55 8.37 8.13 1ohqB1 LEU 20 HA -0.12 0.20 0.81 -0.75 4.35 4.48 1ohqB1 LEU 20 HB2 -0.84 0.01 0.16 -0.04 1.64 0.93 1ohqB1 LEU 20 HB3 -0.65 0.01 -0.05 -0.04 1.64 0.90 1ohqB1 LEU 20 HG -0.18 -0.01 -0.04 -0.04 1.64 1.37 1ohqB1 LEU 20 HD13 -0.30 0.02 -0.27 -0.04 0.93 0.33 1ohqB1 LEU 20 HD23 -0.76 -0.00 -0.06 -0.04 0.89 0.02 1ohqB1 SER 21 H 0.10 0.55 0.32 -0.55 8.46 8.88 1ohqB1 SER 21 HA 0.11 0.26 0.88 -0.75 4.49 4.99 1ohqB1 SER 21 HB2 0.09 -0.07 0.01 -0.04 3.95 3.94 1ohqB1 SER 21 HB3 0.00 -0.03 0.03 -0.04 3.93 3.88 1ohqB1 CYS 22 H -0.07 0.26 0.11 -0.55 8.50 8.25 1ohqB1 CYS 22 HA 0.07 0.19 0.66 -0.75 4.58 4.74 1ohqB1 CYS 22 HB2 -0.06 0.02 -0.17 -0.04 2.97 2.73 1ohqB1 CYS 22 HB3 -0.03 0.06 0.10 -0.04 2.97 3.05 1ohqB1 ALA 23 H -0.01 0.57 0.22 -0.55 8.40 8.64 1ohqB1 ALA 23 HA -0.09 0.16 0.71 -0.75 4.34 4.38 1ohqB1 ALA 23 HB3 -0.03 0.01 0.14 -0.04 1.41 1.49 1ohqB1 ALA 24 H -0.14 0.54 0.50 -0.55 8.40 8.74 1ohqB1 ALA 24 HA -0.08 0.21 0.88 -0.75 4.34 4.60 1ohqB1 ALA 24 HB3 -0.40 -0.02 0.06 -0.04 1.41 1.01 1ohqB1 SER 25 H -0.05 0.50 0.42 -0.55 8.46 8.78 1ohqB1 SER 25 HA -0.11 0.17 0.71 -0.75 4.49 4.51 1ohqB1 SER 25 HB2 -0.03 -0.05 0.16 -0.04 3.95 3.99 1ohqB1 SER 25 HB3 -0.05 0.07 0.01 -0.04 3.93 3.92 1ohqB1 GLY 26 H -0.03 0.16 0.13 -0.55 8.43 8.14 1ohqB1 GLY 26 HA2 0.01 0.04 0.29 -0.51 4.01 3.84 1ohqB1 GLY 26 HA3 0.02 0.16 0.35 -0.51 4.01 4.03 1ohqB1 PHE 27 H -0.06 0.21 -0.63 -0.55 8.34 7.30 1ohqB1 PHE 27 HA -0.06 0.08 0.32 -0.75 4.62 4.20 1ohqB1 PHE 27 HB2 -0.08 -0.07 0.11 -0.04 3.15 3.07 1ohqB1 PHE 27 HB3 -0.14 0.14 -0.25 -0.04 3.06 2.77 1ohqB1 PHE 27 HD2 -0.14 0.09 -0.18 -0.04 7.28 7.02 1ohqB1 PHE 27 HE2 -0.13 0.04 -0.20 -0.04 7.38 7.05 1ohqB1 PHE 27 HZ -0.11 0.02 -0.18 -0.04 7.32 7.00 1ohqB1 ARG 28 H 0.11 0.19 0.11 -0.55 8.46 8.33 1ohqB1 ARG 28 HA -0.30 0.23 0.91 -0.75 4.34 4.43 1ohqB1 ARG 28 HB2 -0.01 -0.01 0.10 -0.04 1.90 1.94 1ohqB1 ARG 28 HB3 -0.06 -0.04 0.04 -0.04 1.80 1.69 1ohqB1 ARG 28 HG2 -0.08 -0.01 -0.47 -0.04 1.67 1.07 1ohqB1 ARG 28 HG3 -0.02 0.02 -0.07 -0.04 1.67 1.56 1ohqB1 ARG 28 HD2 -0.04 0.01 -0.03 -0.04 3.22 3.12 1ohqB1 ARG 28 HD3 -0.06 -0.03 0.02 -0.04 3.22 3.11 1ohqB1 ILE 29 H -0.22 0.18 0.13 -0.55 8.25 7.79 1ohqB1 ILE 29 HA 0.01 0.14 0.12 -0.75 4.18 3.70 1ohqB1 ILE 29 HB -0.04 0.08 -0.08 -0.04 1.89 1.81 1ohqB1 ILE 29 HG12 -0.14 -0.01 -0.03 -0.04 1.49 1.27 1ohqB1 ILE 29 HG13 -0.06 -0.00 -0.20 -0.04 1.21 0.91 1ohqB1 ILE 29 HG23 -0.38 0.03 -0.13 -0.04 0.93 0.41 1ohqB1 ILE 29 HD13 -0.05 -0.01 -0.37 -0.04 0.88 0.40 1ohqB1 SER 30 H -0.03 0.01 -0.11 -0.55 8.46 7.78 1ohqB1 SER 30 HA 0.02 0.08 0.33 -0.75 4.49 4.17 1ohqB1 SER 30 HB2 0.01 0.07 0.02 -0.04 3.95 4.01 1ohqB1 SER 30 HB3 -0.00 -0.09 0.08 -0.04 3.93 3.88 1ohqB1 ASP 31 H 0.04 0.01 -0.30 -0.55 8.40 7.60 1ohqB1 ASP 31 HA 0.04 0.14 0.51 -0.75 4.63 4.56 1ohqB1 ASP 31 HB2 0.07 -0.02 0.11 -0.04 2.71 2.83 1ohqB1 ASP 31 HB3 0.04 0.01 -0.07 -0.04 2.70 2.64 1ohqB1 GLU 32 H 0.13 0.07 0.02 -0.55 8.60 8.27 1ohqB1 GLU 32 HA 0.05 -0.02 0.57 -0.75 4.29 4.13 1ohqB1 GLU 32 HB2 0.30 -0.01 -0.07 -0.04 2.09 2.27 1ohqB1 GLU 32 HB3 0.00 0.09 0.05 -0.04 1.99 2.08 1ohqB1 GLU 32 HG2 0.26 0.09 0.13 -0.04 2.34 2.77 1ohqB1 GLU 32 HG3 0.08 -0.05 -0.03 -0.04 2.34 2.30 1ohqB1 ASP 33 H 0.02 0.12 0.26 -0.55 8.40 8.25 1ohqB1 ASP 33 HA 0.09 0.29 0.82 -0.75 4.63 5.07 1ohqB1 ASP 33 HB2 -0.03 -0.04 0.16 -0.04 2.71 2.76 1ohqB1 ASP 33 HB3 0.05 0.03 0.08 -0.04 2.70 2.82 1ohqB1 MET 34 H 0.08 0.57 0.38 -0.55 8.47 8.96 1ohqB1 MET 34 HA 0.03 0.12 0.73 -0.75 4.52 4.65 1ohqB1 MET 34 HB2 0.05 -0.04 0.04 -0.04 2.15 2.16 1ohqB1 MET 34 HB3 -0.03 0.01 0.24 -0.04 2.03 2.21 1ohqB1 MET 34 HG2 0.11 0.05 -0.16 -0.04 2.63 2.58 1ohqB1 MET 34 HG3 0.10 0.23 -0.39 -0.04 2.56 2.46 1ohqB1 MET 34 HE3 -0.00 0.05 -0.02 -0.04 2.10 2.08 1ohqB1 GLY 35 H -0.03 0.49 0.30 -0.55 8.43 8.65 1ohqB1 GLY 35 HA2 0.25 0.02 0.42 -0.51 4.01 4.19 1ohqB1 GLY 35 HA3 0.45 0.07 0.55 -0.51 4.01 4.58 1ohqB1 TRP 36 H 0.64 0.68 0.39 -0.55 7.97 9.14 1ohqB1 TRP 36 HA 0.25 0.30 0.96 -0.75 4.62 5.38 1ohqB1 TRP 36 HB2 0.30 -0.10 0.09 -0.04 3.23 3.48 1ohqB1 TRP 36 HB3 0.30 0.06 -0.05 -0.04 3.23 3.50 1ohqB1 TRP 36 HD1 0.19 -0.04 -0.23 -0.04 7.22 7.11 1ohqB1 TRP 36 HE1 0.11 0.13 -0.38 -0.04 10.20 10.02 1ohqB1 TRP 36 HE3 0.23 0.03 -0.34 -0.04 7.59 7.47 1ohqB1 TRP 36 HZ2 0.02 0.13 -0.57 -0.04 7.44 6.97 1ohqB1 TRP 36 HZ3 0.09 -0.02 -0.19 -0.04 7.13 6.96 1ohqB1 TRP 36 HH2 0.02 0.18 -0.43 -0.04 7.19 6.92 1ohqB1 VAL 37 H 0.29 0.73 0.34 -0.55 8.24 9.04 1ohqB1 VAL 37 HA -0.07 0.14 0.94 -0.75 4.13 4.39 1ohqB1 VAL 37 HB -0.08 0.06 0.07 -0.04 2.12 2.13 1ohqB1 VAL 37 HG13 -0.37 -0.02 -0.11 -0.04 0.97 0.43 1ohqB1 VAL 37 HG23 -1.34 -0.02 -0.18 -0.04 0.95 -0.64 1ohqB1 ARG 38 H -0.08 0.53 0.33 -0.55 8.46 8.68 1ohqB1 ARG 38 HA -0.11 0.29 0.73 -0.75 4.34 4.50 1ohqB1 ARG 38 HB2 -0.85 0.01 -0.12 -0.04 1.90 0.89 1ohqB1 ARG 38 HB3 -0.56 -0.05 -0.27 -0.04 1.80 0.88 1ohqB1 ARG 38 HG2 -0.08 0.02 -0.07 -0.04 1.67 1.50 1ohqB1 ARG 38 HG3 -0.16 -0.00 -0.38 -0.04 1.67 1.08 1ohqB1 ARG 38 HD2 -0.22 0.10 -0.21 -0.04 3.22 2.86 1ohqB1 ARG 38 HD3 -0.11 -0.05 -0.16 -0.04 3.22 2.87 1ohqB1 GLN 39 H -0.11 0.38 0.12 -0.55 8.47 8.31 1ohqB1 GLN 39 HA -0.05 0.29 0.72 -0.75 4.36 4.56 1ohqB1 GLN 39 HB2 -0.01 -0.07 -0.18 -0.04 2.15 1.85 1ohqB1 GLN 39 HB3 0.05 -0.08 0.11 -0.04 2.02 2.06 1ohqB1 GLN 39 HG2 -0.01 0.01 -0.31 -0.04 2.40 2.05 1ohqB1 GLN 39 HG3 -0.03 0.18 -0.28 -0.04 2.39 2.22 1ohqB1 GLN 39 HE21 -0.01 -0.03 -0.05 -0.04 6.97 6.84 1ohqB1 GLN 39 HE22 0.05 -0.06 -0.05 -0.04 7.69 7.59 1ohqB1 ALA 40 H -0.04 0.16 0.00 -0.55 8.40 7.98 1ohqB1 ALA 40 HA -0.01 0.26 0.75 -0.75 4.34 4.58 1ohqB1 ALA 40 HB3 -0.00 -0.00 0.09 -0.04 1.41 1.45 1ohqB1 PRO 41 HA 0.00 -0.02 0.39 -0.51 4.44 4.30 1ohqB1 PRO 41 HB2 0.01 0.01 0.11 -0.04 2.28 2.36 1ohqB1 PRO 41 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 1ohqB1 PRO 41 HG2 0.01 0.02 0.07 -0.04 2.03 2.10 1ohqB1 PRO 41 HG3 0.01 -0.00 0.05 -0.04 2.03 2.04 1ohqB1 PRO 41 HD2 0.01 0.17 0.23 -0.04 3.68 4.05 1ohqB1 PRO 41 HD3 0.01 0.18 0.10 -0.04 3.65 3.90 1ohqB1 GLY 42 H -0.00 0.11 0.16 -0.55 8.43 8.15 1ohqB1 GLY 42 HA2 -0.01 -0.03 0.38 -0.51 4.01 3.84 1ohqB1 GLY 42 HA3 -0.00 0.04 0.37 -0.51 4.01 3.91 1ohqB1 LYS 43 H -0.01 0.46 -0.62 -0.55 8.42 7.70 1ohqB1 LYS 43 HA -0.01 0.08 0.56 -0.75 4.32 4.19 1ohqB1 LYS 43 HB2 -0.01 0.06 -0.02 -0.04 1.87 1.85 1ohqB1 LYS 43 HB3 -0.01 -0.15 0.15 -0.04 1.79 1.74 1ohqB1 LYS 43 HG2 -0.00 0.08 -0.08 -0.04 1.46 1.42 1ohqB1 LYS 43 HG3 -0.00 -0.06 -0.01 -0.04 1.46 1.34 1ohqB1 LYS 43 HD2 -0.00 -0.11 -0.48 -0.04 1.69 1.06 1ohqB1 LYS 43 HD3 -0.00 -0.03 -0.07 -0.04 1.68 1.54 1ohqB1 LYS 43 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.87 1ohqB1 LYS 43 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 1ohqB1 GLY 44 H -0.02 0.06 0.14 -0.55 8.43 8.07 1ohqB1 GLY 44 HA2 -0.05 0.13 0.57 -0.51 4.01 4.16 1ohqB1 GLY 44 HA3 -0.03 0.00 0.35 -0.51 4.01 3.82 1ohqB1 LEU 45 H -0.09 0.05 0.16 -0.55 8.37 7.94 1ohqB1 LEU 45 HA -0.12 0.26 0.55 -0.75 4.35 4.28 1ohqB1 LEU 45 HB2 -0.16 -0.04 0.12 -0.04 1.64 1.52 1ohqB1 LEU 45 HB3 -0.22 -0.04 -0.06 -0.04 1.64 1.28 1ohqB1 LEU 45 HG -0.45 -0.03 -0.05 -0.04 1.64 1.07 1ohqB1 LEU 45 HD13 -0.21 0.03 -0.15 -0.04 0.93 0.55 1ohqB1 LEU 45 HD23 -0.35 0.00 -0.02 -0.04 0.89 0.48 1ohqB1 GLU 46 H -0.14 0.20 0.22 -0.55 8.60 8.34 1ohqB1 GLU 46 HA 0.04 0.03 0.68 -0.75 4.29 4.29 1ohqB1 GLU 46 HB2 0.01 0.12 -0.17 -0.04 2.09 2.01 1ohqB1 GLU 46 HB3 -0.01 0.06 0.01 -0.04 1.99 2.00 1ohqB1 GLU 46 HG2 0.10 0.06 -0.41 -0.04 2.34 2.05 1ohqB1 GLU 46 HG3 0.09 -0.03 0.00 -0.04 2.34 2.37 1ohqB1 TRP 47 H 0.29 0.13 0.12 -0.55 7.97 7.96 1ohqB1 TRP 47 HA 0.18 0.09 0.71 -0.75 4.62 4.84 1ohqB1 TRP 47 HB2 0.10 -0.02 0.09 -0.04 3.23 3.36 1ohqB1 TRP 47 HB3 0.14 0.02 -0.10 -0.04 3.23 3.24 1ohqB1 TRP 47 HD1 0.08 -0.00 -0.01 -0.04 7.22 7.24 1ohqB1 TRP 47 HE1 0.14 0.02 -0.08 -0.04 10.20 10.24 1ohqB1 TRP 47 HE3 0.19 0.10 -0.07 -0.04 7.59 7.77 1ohqB1 TRP 47 HZ2 0.17 0.02 -0.12 -0.04 7.44 7.47 1ohqB1 TRP 47 HZ3 0.10 -0.09 -0.24 -0.04 7.13 6.86 1ohqB1 TRP 47 HH2 -0.10 0.01 -0.20 -0.04 7.19 6.86 1ohqB1 VAL 48 H 0.43 0.65 0.46 -0.55 8.24 9.24 1ohqB1 VAL 48 HA 0.26 0.06 0.74 -0.75 4.13 4.44 1ohqB1 VAL 48 HB 0.44 0.08 -0.00 -0.04 2.12 2.60 1ohqB1 VAL 48 HG13 0.54 -0.01 -0.21 -0.04 0.97 1.25 1ohqB1 VAL 48 HG23 0.19 0.03 -0.15 -0.04 0.95 0.98 1ohqB1 SER 49 H 0.52 0.35 0.35 -0.55 8.46 9.14 1ohqB1 SER 49 HA 0.17 0.11 0.26 -0.75 4.49 4.28 1ohqB1 SER 49 HB2 -0.12 0.05 0.19 -0.04 3.95 4.02 1ohqB1 SER 49 HB3 0.13 0.09 0.32 -0.04 3.93 4.43 1ohqB1 SER 50 H 0.01 0.46 0.33 -0.55 8.46 8.71 1ohqB1 SER 50 HA 0.20 0.09 0.77 -0.75 4.49 4.80 1ohqB1 SER 50 HB2 0.11 0.16 0.09 -0.04 3.95 4.27 1ohqB1 SER 50 HB3 0.01 -0.03 -0.08 -0.04 3.93 3.79 1ohqB1 ILE 51 H 0.10 0.67 0.23 -0.55 8.25 8.71 1ohqB1 ILE 51 HA -0.09 0.36 0.83 -0.75 4.18 4.54 1ohqB1 ILE 51 HB 0.04 -0.03 -0.20 -0.04 1.89 1.66 1ohqB1 ILE 51 HG12 0.04 0.02 -0.24 -0.04 1.49 1.27 1ohqB1 ILE 51 HG13 -0.02 0.10 -0.37 -0.04 1.21 0.88 1ohqB1 ILE 51 HG23 0.09 -0.02 -0.04 -0.04 0.93 0.92 1ohqB1 ILE 51 HD13 0.05 -0.01 -0.12 -0.04 0.88 0.76 1ohqB1 TYR 52 H -0.25 0.58 0.21 -0.55 8.29 8.27 1ohqB1 TYR 52 HA 0.02 0.22 0.74 -0.75 4.56 4.78 1ohqB1 TYR 52 HB2 -0.04 -0.08 0.13 -0.04 3.06 3.03 1ohqB1 TYR 52 HB3 -0.05 0.04 -0.13 -0.04 2.98 2.80 1ohqB1 TYR 52 HD2 -0.07 -0.00 -0.34 -0.04 7.15 6.70 1ohqB1 TYR 52 HE2 -0.27 -0.02 -0.13 -0.04 6.85 6.39 1ohqB1 GLY 53 H 0.19 0.14 0.15 -0.55 8.43 8.36 1ohqB1 GLY 53 HA2 0.12 0.05 0.35 -0.51 4.01 4.03 1ohqB1 GLY 53 HA3 0.16 0.10 0.74 -0.51 4.01 4.50 1ohqB1 PRO 54 HA 0.03 0.16 0.59 -0.51 4.44 4.72 1ohqB1 PRO 54 HB2 0.03 0.06 0.00 -0.04 2.28 2.32 1ohqB1 PRO 54 HB3 0.03 0.04 0.13 -0.04 2.02 2.17 1ohqB1 PRO 54 HG2 0.04 -0.02 0.16 -0.04 2.03 2.16 1ohqB1 PRO 54 HG3 0.03 0.07 0.11 -0.04 2.03 2.20 1ohqB1 PRO 54 HD2 0.07 0.10 0.28 -0.04 3.68 4.09 1ohqB1 PRO 54 HD3 0.05 0.14 0.17 -0.04 3.65 3.97 1ohqB1 SER 55 H 0.04 0.08 -0.07 -0.55 8.46 7.96 1ohqB1 SER 55 HA 0.02 0.18 0.36 -0.75 4.49 4.29 1ohqB1 SER 55 HB2 0.01 0.04 0.11 -0.04 3.95 4.06 1ohqB1 SER 55 HB3 0.02 -0.02 0.04 -0.04 3.93 3.93 1ohqB1 GLY 56 H 0.03 0.22 -0.62 -0.55 8.43 7.51 1ohqB1 GLY 56 HA2 0.02 0.07 0.09 -0.51 4.01 3.68 1ohqB1 GLY 56 HA3 0.01 0.05 0.37 -0.51 4.01 3.94 1ohqB1 SER 57 H -0.03 0.15 -0.07 -0.55 8.46 7.97 1ohqB1 SER 57 HA -0.13 0.07 0.50 -0.75 4.49 4.17 1ohqB1 SER 57 HB2 -0.05 0.05 0.13 -0.04 3.95 4.04 1ohqB1 SER 57 HB3 -0.28 0.04 0.01 -0.04 3.93 3.66 1ohqB1 THR 58 H -0.25 0.12 0.25 -0.55 8.28 7.85 1ohqB1 THR 58 HA -0.22 0.32 1.06 -0.75 4.39 4.79 1ohqB1 THR 58 HB -0.25 -0.02 0.10 -0.04 4.32 4.10 1ohqB1 THR 58 HG23 -0.00 0.06 -0.01 -0.04 1.22 1.22 1ohqB1 TYR 59 H -0.28 0.50 0.41 -0.55 8.29 8.37 1ohqB1 TYR 59 HA -0.07 0.14 0.84 -0.75 4.56 4.71 1ohqB1 TYR 59 HB2 -0.15 -0.05 0.01 -0.04 3.06 2.83 1ohqB1 TYR 59 HB3 -0.04 -0.00 -0.02 -0.04 2.98 2.88 1ohqB1 TYR 59 HD2 -0.35 0.03 -0.13 -0.04 7.15 6.66 1ohqB1 TYR 59 HE2 -0.41 0.01 -0.11 -0.04 6.85 6.30 1ohqB1 TYR 60 H 0.23 0.25 0.16 -0.55 8.29 8.38 1ohqB1 TYR 60 HA 0.17 0.23 1.02 -0.75 4.56 5.24 1ohqB1 TYR 60 HB2 0.06 -0.05 0.01 -0.04 3.06 3.05 1ohqB1 TYR 60 HB3 0.07 0.09 -0.06 -0.04 2.98 3.04 1ohqB1 TYR 60 HD2 0.10 0.02 -0.10 -0.04 7.15 7.13 1ohqB1 TYR 60 HE2 0.09 -0.06 -0.18 -0.04 6.85 6.65 1ohqB1 ALA 61 H 0.25 0.57 0.19 -0.55 8.40 8.86 1ohqB1 ALA 61 HA 0.14 0.06 0.59 -0.75 4.34 4.37 1ohqB1 ALA 61 HB3 0.12 0.06 0.18 -0.04 1.41 1.73 1ohqB1 ASP 62 H 0.08 0.16 0.19 -0.55 8.40 8.28 1ohqB1 ASP 62 HA 0.05 0.12 0.40 -0.75 4.63 4.44 1ohqB1 ASP 62 HB2 0.04 -0.04 0.18 -0.04 2.71 2.85 1ohqB1 ASP 62 HB3 0.03 0.05 0.01 -0.04 2.70 2.75 1ohqB1 SER 63 H 0.02 0.04 -0.20 -0.55 8.46 7.77 1ohqB1 SER 63 HA -0.03 0.14 0.36 -0.75 4.49 4.20 1ohqB1 SER 63 HB2 -0.04 0.03 0.04 -0.04 3.95 3.94 1ohqB1 SER 63 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 1ohqB1 VAL 64 H -0.05 0.19 -0.39 -0.55 8.24 7.44 1ohqB1 VAL 64 HA -0.36 0.27 0.93 -0.75 4.13 4.22 1ohqB1 VAL 64 HB -1.22 -0.05 0.11 -0.04 2.12 0.92 1ohqB1 VAL 64 HG13 -0.41 -0.01 -0.15 -0.04 0.97 0.36 1ohqB1 VAL 64 HG23 0.10 -0.01 -0.03 -0.04 0.95 0.97 1ohqB1 LYS 65 H -0.04 0.28 -0.17 -0.55 8.42 7.93 1ohqB1 LYS 65 HA -0.19 0.01 0.50 -0.75 4.32 3.87 1ohqB1 GLY 66 H -0.25 0.16 0.17 -0.55 8.43 7.97 1ohqB1 GLY 66 HA2 -0.10 -0.01 0.34 -0.51 4.01 3.73 1ohqB1 GLY 66 HA3 -0.06 0.14 0.60 -0.51 4.01 4.17 1ohqB1 ARG 67 H -0.08 0.28 -0.42 -0.55 8.46 7.69 1ohqB1 ARG 67 HA 0.04 0.12 0.81 -0.75 4.34 4.56 1ohqB1 ARG 67 HB2 -0.07 0.02 0.01 -0.04 1.90 1.82 1ohqB1 ARG 67 HB3 0.19 0.19 -0.02 -0.04 1.80 2.12 1ohqB1 ARG 67 HG2 0.02 -0.05 -0.16 -0.04 1.67 1.44 1ohqB1 ARG 67 HG3 -0.03 0.00 -0.30 -0.04 1.67 1.30 1ohqB1 ARG 67 HD2 0.03 0.20 0.02 -0.04 3.22 3.42 1ohqB1 ARG 67 HD3 -0.01 -0.08 -0.03 -0.04 3.22 3.05 1ohqB1 PHE 68 H 0.08 0.37 0.23 -0.55 8.34 8.47 1ohqB1 PHE 68 HA -0.02 0.34 0.86 -0.75 4.62 5.04 1ohqB1 PHE 68 HB2 0.10 0.04 0.08 -0.04 3.15 3.33 1ohqB1 PHE 68 HB3 0.14 -0.06 -0.11 -0.04 3.06 2.99 1ohqB1 PHE 68 HD2 0.07 -0.06 -0.34 -0.04 7.28 6.90 1ohqB1 PHE 68 HE2 0.13 0.05 -0.13 -0.04 7.38 7.39 1ohqB1 PHE 68 HZ 0.09 -0.01 -0.09 -0.04 7.32 7.26 1ohqB1 THR 69 H 0.06 0.47 0.19 -0.55 8.28 8.46 1ohqB1 THR 69 HA 0.24 0.12 0.81 -0.75 4.39 4.81 1ohqB1 THR 69 HB 0.04 -0.10 0.10 -0.04 4.32 4.32 1ohqB1 THR 69 HG23 0.09 0.01 -0.13 -0.04 1.22 1.16 1ohqB1 ILE 70 H 0.44 0.17 0.08 -0.55 8.25 8.39 1ohqB1 ILE 70 HA 0.24 0.30 0.87 -0.75 4.18 4.84 1ohqB1 ILE 70 HB 0.30 -0.05 -0.02 -0.04 1.89 2.07 1ohqB1 ILE 70 HG12 0.26 0.00 -0.18 -0.04 1.49 1.54 1ohqB1 ILE 70 HG13 0.54 0.21 0.07 -0.04 1.21 1.99 1ohqB1 ILE 70 HG23 0.06 0.00 -0.10 -0.04 0.93 0.86 1ohqB1 ILE 70 HD13 0.36 -0.03 -0.28 -0.04 0.88 0.88 1ohqB1 SER 71 H 0.27 0.41 0.28 -0.55 8.46 8.87 1ohqB1 SER 71 HA 0.14 0.16 0.58 -0.75 4.49 4.62 1ohqB1 SER 71 HB2 0.12 0.02 0.05 -0.04 3.95 4.10 1ohqB1 SER 71 HB3 0.11 0.10 -0.23 -0.04 3.93 3.88 1ohqB1 ARG 72 H 0.12 0.25 0.18 -0.55 8.46 8.46 1ohqB1 ARG 72 HA 0.12 0.27 1.03 -0.75 4.34 5.01 1ohqB1 ARG 72 HB2 0.06 -0.02 -0.00 -0.04 1.90 1.90 1ohqB1 ARG 72 HB3 0.04 -0.05 -0.11 -0.04 1.80 1.64 1ohqB1 ARG 72 HG2 0.08 0.03 -0.27 -0.04 1.67 1.48 1ohqB1 ARG 72 HG3 0.08 -0.02 -0.16 -0.04 1.67 1.52 1ohqB1 ARG 72 HD2 0.04 -0.11 -0.26 -0.04 3.22 2.84 1ohqB1 ARG 72 HD3 0.05 0.10 -0.13 -0.04 3.22 3.20 1ohqB1 ASP 73 H 0.10 0.66 0.18 -0.55 8.40 8.79 1ohqB1 ASP 73 HA 0.10 0.16 0.81 -0.75 4.63 4.94 1ohqB1 ASP 73 HB2 0.39 0.10 0.01 -0.04 2.71 3.17 1ohqB1 ASP 73 HB3 0.22 -0.01 0.22 -0.04 2.70 3.09 1ohqB1 ASN 74 H 0.04 0.29 -0.01 -0.55 8.53 8.30 1ohqB1 ASN 74 HA -0.01 0.02 0.32 -0.75 4.76 4.33 1ohqB1 ASN 74 HB2 0.01 0.04 0.06 -0.04 2.88 2.95 1ohqB1 ASN 74 HB3 -0.00 0.02 0.07 -0.04 2.79 2.83 1ohqB1 ASN 74 HD21 0.02 0.10 0.00 -0.04 7.03 7.12 1ohqB1 ASN 74 HD22 0.02 0.01 0.02 -0.04 7.74 7.74 1ohqB1 SER 75 H 0.02 0.05 -0.20 -0.55 8.46 7.78 1ohqB1 SER 75 HA -0.00 0.14 0.49 -0.75 4.49 4.37 1ohqB1 SER 75 HB2 0.01 0.07 -0.02 -0.04 3.95 3.97 1ohqB1 SER 75 HB3 0.01 0.02 0.07 -0.04 3.93 3.99 1ohqB1 LYS 76 H 0.03 0.08 -0.17 -0.55 8.42 7.80 1ohqB1 LYS 76 HA -0.00 0.20 0.71 -0.75 4.32 4.47 1ohqB1 LYS 76 HB2 0.06 -0.01 0.03 -0.04 1.87 1.90 1ohqB1 LYS 76 HB3 0.03 0.03 0.08 -0.04 1.79 1.89 1ohqB1 LYS 76 HG2 0.03 -0.00 -0.13 -0.04 1.46 1.32 1ohqB1 LYS 76 HG3 0.08 -0.04 -0.01 -0.04 1.46 1.45 1ohqB1 LYS 76 HD2 0.09 -0.00 -0.02 -0.04 1.69 1.72 1ohqB1 LYS 76 HD3 0.04 0.04 -0.01 -0.04 1.68 1.71 1ohqB1 LYS 76 HE2 0.04 0.02 -0.02 -0.04 2.99 2.98 1ohqB1 LYS 76 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 1ohqB1 ASN 77 H -0.03 0.12 -0.37 -0.55 8.53 7.70 1ohqB1 ASN 77 HA -0.10 -0.12 0.34 -0.75 4.76 4.13 1ohqB1 ASN 77 HB2 -0.09 0.02 -0.11 -0.04 2.88 2.66 1ohqB1 ASN 77 HB3 -0.12 0.19 0.35 -0.04 2.79 3.17 1ohqB1 ASN 77 HD21 -0.41 0.24 0.11 -0.04 7.03 6.93 1ohqB1 ASN 77 HD22 -0.21 0.48 0.24 -0.04 7.74 8.21 1ohqB1 THR 78 H -0.07 0.27 0.03 -0.55 8.28 7.96 1ohqB1 THR 78 HA -0.17 0.33 1.01 -0.75 4.39 4.80 1ohqB1 THR 78 HB -0.20 -0.11 -0.04 -0.04 4.32 3.94 1ohqB1 THR 78 HG23 -0.56 -0.01 -0.26 -0.04 1.22 0.35 1ohqB1 LEU 79 H -0.14 0.51 0.30 -0.55 8.37 8.49 1ohqB1 LEU 79 HA 0.02 0.22 0.98 -0.75 4.35 4.82 1ohqB1 LEU 79 HB2 -0.03 -0.01 0.07 -0.04 1.64 1.63 1ohqB1 LEU 79 HB3 -0.06 -0.04 0.12 -0.04 1.64 1.62 1ohqB1 LEU 79 HG 0.46 0.12 -0.08 -0.04 1.64 2.10 1ohqB1 LEU 79 HD13 0.13 0.03 -0.07 -0.04 0.93 0.97 1ohqB1 LEU 79 HD23 -0.38 -0.03 -0.06 -0.04 0.89 0.38 1ohqB1 TYR 80 H 0.31 0.59 0.34 -0.55 8.29 8.98 1ohqB1 TYR 80 HA 0.24 0.32 0.99 -0.75 4.56 5.36 1ohqB1 TYR 80 HB2 0.08 -0.06 -0.01 -0.04 3.06 3.03 1ohqB1 TYR 80 HB3 0.01 0.01 -0.00 -0.04 2.98 2.96 1ohqB1 TYR 80 HD2 0.05 0.08 -0.19 -0.04 7.15 7.05 1ohqB1 TYR 80 HE2 0.03 -0.04 -0.11 -0.04 6.85 6.69 1ohqB1 LEU 81 H -0.12 0.57 0.15 -0.55 8.37 8.43 1ohqB1 LEU 81 HA -0.12 0.24 0.57 -0.75 4.35 4.28 1ohqB1 LEU 81 HB2 -1.74 0.01 -0.12 -0.04 1.64 -0.24 1ohqB1 LEU 81 HB3 -1.18 -0.06 0.13 -0.04 1.64 0.49 1ohqB1 LEU 81 HG -0.59 0.03 -0.34 -0.04 1.64 0.69 1ohqB1 LEU 81 HD13 0.06 0.01 -0.23 -0.04 0.93 0.73 1ohqB1 LEU 81 HD23 -0.44 -0.01 -0.12 -0.04 0.89 0.28 1ohqB1 GLN 82 H -0.06 0.57 0.15 -0.55 8.47 8.59 1ohqB1 GLN 82 HA -0.18 0.05 0.65 -0.75 4.36 4.12 1ohqB1 GLN 82 HB2 -0.08 -0.02 0.06 -0.04 2.15 2.06 1ohqB1 GLN 82 HB3 -0.05 0.01 0.19 -0.04 2.02 2.13 1ohqB1 GLN 82 HG2 -0.06 -0.01 -0.08 -0.04 2.40 2.21 1ohqB1 GLN 82 HG3 -0.07 0.04 -0.28 -0.04 2.39 2.03 1ohqB1 GLN 82 HE21 -0.09 -0.05 -0.20 -0.04 6.97 6.59 1ohqB1 GLN 82 HE22 -0.08 0.03 -0.33 -0.04 7.69 7.27 1ohqB1 MET 83 H -0.31 0.55 0.29 -0.55 8.47 8.46 1ohqB1 MET 83 HA -0.58 0.12 0.82 -0.75 4.52 4.13 1ohqB1 MET 83 HB2 -0.45 0.08 0.26 -0.04 2.15 2.00 1ohqB1 MET 83 HB3 -0.63 -0.00 -0.03 -0.04 2.03 1.32 1ohqB1 MET 83 HG2 -2.11 -0.05 -0.19 -0.04 2.63 0.24 1ohqB1 MET 83 HG3 -0.80 0.16 -0.11 -0.04 2.56 1.77 1ohqB1 MET 83 HE3 -0.63 0.00 -0.05 -0.04 2.10 1.38 1ohqB1 ASN 84 H 0.07 0.58 0.15 -0.55 8.53 8.79 1ohqB1 ASN 84 HA -0.01 0.10 0.89 -0.75 4.76 4.97 1ohqB1 ASN 84 HB2 0.04 0.22 0.13 -0.04 2.88 3.22 1ohqB1 ASN 84 HB3 0.01 -0.06 0.10 -0.04 2.79 2.81 1ohqB1 ASN 84 HD21 -0.03 -0.08 -0.09 -0.04 7.03 6.80 1ohqB1 ASN 84 HD22 -0.01 0.08 -0.03 -0.04 7.74 7.73 1ohqB1 SER 85 H 0.02 0.20 0.13 -0.55 8.46 8.26 1ohqB1 SER 85 HA 0.02 0.09 0.34 -0.75 4.49 4.19 1ohqB1 SER 85 HB2 0.04 0.11 -0.11 -0.04 3.95 3.95 1ohqB1 SER 85 HB3 0.02 -0.05 0.15 -0.04 3.93 4.01 1ohqB1 LEU 86 H 0.03 0.45 -0.25 -0.55 8.37 8.06 1ohqB1 LEU 86 HA 0.13 0.07 0.13 -0.75 4.35 3.92 1ohqB1 LEU 86 HB2 0.02 -0.01 -0.17 -0.04 1.64 1.44 1ohqB1 LEU 86 HB3 0.05 -0.00 -0.21 -0.04 1.64 1.43 1ohqB1 LEU 86 HG 0.02 0.08 -0.36 -0.04 1.64 1.34 1ohqB1 LEU 86 HD13 -0.06 -0.02 -0.35 -0.04 0.93 0.46 1ohqB1 LEU 86 HD23 0.07 -0.01 -0.16 -0.04 0.89 0.75 1ohqB1 ARG 87 H 0.08 0.15 0.15 -0.55 8.46 8.29 1ohqB1 ARG 87 HA 0.03 0.17 0.78 -0.75 4.34 4.57 1ohqB1 ARG 87 HB2 0.02 -0.21 0.16 -0.04 1.90 1.84 1ohqB1 ARG 87 HB3 0.02 0.09 0.14 -0.04 1.80 2.01 1ohqB1 ARG 87 HG2 0.03 0.24 -0.04 -0.04 1.67 1.86 1ohqB1 ARG 87 HG3 0.03 -0.06 0.02 -0.04 1.67 1.61 1ohqB1 ARG 87 HD2 0.01 -0.09 0.03 -0.04 3.22 3.13 1ohqB1 ARG 87 HD3 0.01 0.06 0.00 -0.04 3.22 3.25 1ohqB1 ALA 88 H 0.02 0.18 0.16 -0.55 8.40 8.22 1ohqB1 ALA 88 HA 0.03 0.20 0.52 -0.75 4.34 4.34 1ohqB1 ALA 88 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 1ohqB1 GLU 89 H 0.03 0.05 -0.15 -0.55 8.60 7.99 1ohqB1 GLU 89 HA 0.03 0.14 0.46 -0.75 4.29 4.16 1ohqB1 ASP 90 H 0.08 0.25 -0.56 -0.55 8.40 7.63 1ohqB1 ASP 90 HA 0.18 0.11 0.43 -0.75 4.63 4.59 1ohqB1 ASP 90 HB2 0.16 0.14 -0.04 -0.04 2.71 2.93 1ohqB1 ASP 90 HB3 0.35 -0.00 -0.01 -0.04 2.70 3.00 1ohqB1 THR 91 H 0.08 0.29 -0.30 -0.55 8.28 7.80 1ohqB1 THR 91 HA 0.11 0.16 0.62 -0.75 4.39 4.52 1ohqB1 THR 91 HB 0.04 0.07 0.26 -0.04 4.32 4.66 1ohqB1 THR 91 HG23 0.04 -0.03 0.05 -0.04 1.22 1.23 1ohqB1 ALA 92 H 0.19 0.53 0.46 -0.55 8.40 9.03 1ohqB1 ALA 92 HA 0.01 0.11 0.52 -0.75 4.34 4.22 1ohqB1 ALA 92 HB3 -0.19 -0.01 -0.40 -0.04 1.41 0.77 1ohqB1 VAL 93 H -0.04 0.51 0.19 -0.55 8.24 8.35 1ohqB1 VAL 93 HA 0.01 0.14 0.69 -0.75 4.13 4.22 1ohqB1 VAL 93 HB -0.07 0.02 0.13 -0.04 2.12 2.15 1ohqB1 VAL 93 HG13 -0.45 -0.01 -0.27 -0.04 0.97 0.19 1ohqB1 VAL 93 HG23 -0.02 0.00 -0.07 -0.04 0.95 0.82 1ohqB1 TYR 94 H 0.16 0.72 0.29 -0.55 8.29 8.91 1ohqB1 TYR 94 HA 0.08 0.26 0.87 -0.75 4.56 5.01 1ohqB1 TYR 94 HB2 0.03 0.03 0.15 -0.04 3.06 3.23 1ohqB1 TYR 94 HB3 0.25 -0.02 -0.07 -0.04 2.98 3.09 1ohqB1 TYR 94 HD2 0.04 0.04 -0.10 -0.04 7.15 7.08 1ohqB1 TYR 94 HE2 0.13 0.07 -0.02 -0.04 6.85 6.99 1ohqB1 TYR 95 H 0.35 0.84 0.34 -0.55 8.29 9.27 1ohqB1 TYR 95 HA 0.19 -0.01 0.92 -0.75 4.56 4.90 1ohqB1 TYR 95 HB2 0.02 -0.07 0.10 -0.04 3.06 3.07 1ohqB1 TYR 95 HB3 0.17 0.12 0.01 -0.04 2.98 3.24 1ohqB1 TYR 95 HD2 -0.04 0.06 -0.24 -0.04 7.15 6.90 1ohqB1 TYR 95 HE2 -0.08 0.10 -0.19 -0.04 6.85 6.64 1ohqB1 CYS 96 H 0.12 0.04 0.15 -0.55 8.50 8.26 1ohqB1 CYS 96 HA -0.92 0.22 0.73 -0.75 4.58 3.85 1ohqB1 CYS 96 HB2 -0.45 0.02 0.07 -0.04 2.97 2.57 1ohqB1 CYS 96 HB3 -0.11 -0.12 -0.00 -0.04 2.97 2.69 1ohqB1 ALA 97 H -0.31 0.41 0.34 -0.55 8.40 8.29 1ohqB1 ALA 97 HA -0.14 0.22 0.68 -0.75 4.34 4.34 1ohqB1 ALA 97 HB3 0.00 -0.00 -0.12 -0.04 1.41 1.25 1ohqB1 SER 98 H -0.24 0.45 0.25 -0.55 8.46 8.38 1ohqB1 SER 98 HA -0.04 0.20 0.46 -0.75 4.49 4.36 1ohqB1 SER 98 HB2 -0.12 0.05 0.07 -0.04 3.95 3.90 1ohqB1 SER 98 HB3 0.05 0.05 -0.04 -0.04 3.93 3.94 1ohqB1 ALA 99 H -0.08 0.53 0.16 -0.55 8.40 8.47 1ohqB1 ALA 99 HA -0.09 0.32 0.92 -0.75 4.34 4.73 1ohqB1 ALA 99 HB3 -0.11 -0.02 -0.04 -0.04 1.41 1.20 1ohqB1 LEU 100 H 0.01 0.55 0.26 -0.55 8.37 8.64 1ohqB1 LEU 100 HA -0.08 0.11 0.85 -0.75 4.35 4.48 1ohqB1 LEU 100 HB2 0.14 0.03 0.08 -0.04 1.64 1.84 1ohqB1 LEU 100 HB3 -0.05 0.00 -0.03 -0.04 1.64 1.52 1ohqB1 LEU 100 HG -0.57 0.03 -0.09 -0.04 1.64 0.96 1ohqB1 LEU 100 HD13 -0.23 -0.00 -0.02 -0.04 0.93 0.64 1ohqB1 LEU 100 HD23 -0.70 0.03 -0.33 -0.04 0.89 -0.15 1ohqB1 GLU 101 H -0.03 0.17 -0.02 -0.55 8.60 8.17 1ohqB1 GLU 101 HA -0.03 0.33 0.78 -0.75 4.29 4.62 1ohqB1 GLU 101 HB2 -0.03 -0.07 -0.41 -0.04 2.09 1.54 1ohqB1 GLU 101 HB3 -0.05 0.01 -0.62 -0.04 1.99 1.29 1ohqB1 GLU 101 HG2 -0.03 -0.02 -0.03 -0.04 2.34 2.22 1ohqB1 GLU 101 HG3 -0.02 -0.03 0.00 -0.04 2.34 2.25 1ohqB1 PRO 102 HA -0.01 0.09 0.49 -0.51 4.44 4.51 1ohqB1 PRO 102 HB2 -0.00 0.06 -0.03 -0.04 2.28 2.27 1ohqB1 PRO 102 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 1ohqB1 PRO 102 HG2 0.00 0.05 0.03 -0.04 2.03 2.07 1ohqB1 PRO 102 HG3 0.01 0.06 0.01 -0.04 2.03 2.08 1ohqB1 PRO 102 HD2 -0.01 0.24 0.02 -0.04 3.68 3.89 1ohqB1 PRO 102 HD3 -0.00 0.03 -0.21 -0.04 3.65 3.43 1ohqB1 LEU 103 H -0.01 0.15 -0.31 -0.55 8.37 7.65 1ohqB1 LEU 103 HA -0.01 0.21 0.76 -0.75 4.35 4.56 1ohqB1 LEU 103 HB2 -0.01 -0.01 0.11 -0.04 1.64 1.69 1ohqB1 LEU 103 HB3 -0.01 0.01 0.15 -0.04 1.64 1.76 1ohqB1 LEU 103 HG -0.01 0.10 -0.34 -0.04 1.64 1.35 1ohqB1 LEU 103 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 1ohqB1 LEU 103 HD23 -0.01 0.00 0.03 -0.04 0.89 0.88 1ohqB1 SER 104 H -0.02 0.28 -0.21 -0.55 8.46 7.97 1ohqB1 SER 104 HA -0.02 0.02 0.30 -0.75 4.49 4.04 1ohqB1 SER 104 HB2 -0.01 -0.07 -0.50 -0.04 3.95 3.33 1ohqB1 SER 104 HB3 -0.02 0.13 -0.00 -0.04 3.93 4.00 1ohqB1 GLU 105 H -0.03 0.18 -0.49 -0.55 8.60 7.72 1ohqB1 GLU 105 HA -0.04 0.18 0.85 -0.75 4.29 4.52 1ohqB1 GLU 105 HB2 -0.04 0.00 -0.05 -0.04 2.09 1.96 1ohqB1 GLU 105 HB3 -0.04 0.04 0.01 -0.04 1.99 1.95 1ohqB1 GLU 105 HG2 -0.03 -0.15 -0.59 -0.04 2.34 1.53 1ohqB1 GLU 105 HG3 -0.03 -0.01 -0.09 -0.04 2.34 2.17 1ohqB1 PRO 106 HA -0.07 0.18 0.27 -0.51 4.44 4.31 1ohqB1 PRO 106 HB2 -0.10 0.01 -0.09 -0.04 2.28 2.06 1ohqB1 PRO 106 HB3 -0.09 -0.00 -0.08 -0.04 2.02 1.80 1ohqB1 PRO 106 HG2 -0.08 0.02 0.04 -0.04 2.03 1.97 1ohqB1 PRO 106 HG3 -0.09 0.02 0.01 -0.04 2.03 1.93 1ohqB1 PRO 106 HD2 -0.06 0.10 0.16 -0.04 3.68 3.83 1ohqB1 PRO 106 HD3 -0.06 0.15 0.18 -0.04 3.65 3.87 1ohqB1 LEU 107 H -0.08 0.68 0.47 -0.55 8.37 8.90 1ohqB1 LEU 107 HA -0.19 0.11 0.77 -0.75 4.35 4.29 1ohqB1 LEU 107 HB2 -0.13 -0.07 0.11 -0.04 1.64 1.51 1ohqB1 LEU 107 HB3 -0.36 0.02 0.11 -0.04 1.64 1.37 1ohqB1 LEU 107 HG -0.05 0.07 0.13 -0.04 1.64 1.74 1ohqB1 LEU 107 HD13 0.03 -0.02 0.02 -0.04 0.93 0.92 1ohqB1 LEU 107 HD23 -0.08 0.01 0.04 -0.04 0.89 0.82 1ohqB1 GLY 108 H -0.39 0.17 0.14 -0.55 8.43 7.80 1ohqB1 GLY 108 HA2 -0.37 0.27 1.02 -0.51 4.01 4.42 1ohqB1 GLY 108 HA3 -0.38 0.01 0.29 -0.51 4.01 3.41 1ohqB1 PHE 109 H -0.48 0.52 0.33 -0.55 8.34 8.16 1ohqB1 PHE 109 HA -0.25 0.18 0.84 -0.75 4.62 4.64 1ohqB1 PHE 109 HB2 -0.27 -0.08 -0.11 -0.04 3.15 2.65 1ohqB1 PHE 109 HB3 -0.13 0.04 -0.09 -0.04 3.06 2.84 1ohqB1 PHE 109 HD2 -0.19 0.03 -0.19 -0.04 7.28 6.89 1ohqB1 PHE 109 HE2 -0.15 -0.02 -0.08 -0.04 7.38 7.09 1ohqB1 PHE 109 HZ -0.12 -0.01 -0.07 -0.04 7.32 7.09 1ohqB1 TRP 110 H 0.20 0.29 0.18 -0.55 7.97 8.10 1ohqB1 TRP 110 HA 0.04 0.25 0.84 -0.75 4.62 4.99 1ohqB1 TRP 110 HB2 -0.01 0.02 0.00 -0.04 3.23 3.21 1ohqB1 TRP 110 HB3 -0.02 0.05 0.09 -0.04 3.23 3.31 1ohqB1 TRP 110 HD1 -0.06 0.02 -0.13 -0.04 7.22 7.01 1ohqB1 TRP 110 HE1 -0.09 -0.01 -0.14 -0.04 10.20 9.92 1ohqB1 TRP 110 HE3 -0.11 0.15 -0.00 -0.04 7.59 7.58 1ohqB1 TRP 110 HZ2 -0.02 -0.02 -0.09 -0.04 7.44 7.27 1ohqB1 TRP 110 HZ3 -0.59 -0.06 -0.12 -0.04 7.13 6.32 1ohqB1 TRP 110 HH2 -0.17 -0.04 -0.10 -0.04 7.19 6.84 1ohqB1 GLY 111 H 0.28 0.34 0.13 -0.55 8.43 8.64 1ohqB1 GLY 111 HA2 0.15 0.26 0.87 -0.51 4.01 4.79 1ohqB1 GLY 111 HA3 0.15 -0.12 0.43 -0.51 4.01 3.96 1ohqB1 GLN 112 H 0.13 0.13 0.27 -0.55 8.47 8.45 1ohqB1 GLN 112 HA 0.16 0.13 0.42 -0.75 4.36 4.32 1ohqB1 GLN 112 HB2 0.08 0.02 0.16 -0.04 2.15 2.37 1ohqB1 GLN 112 HB3 0.08 -0.02 0.20 -0.04 2.02 2.25 1ohqB1 GLN 112 HG2 0.05 0.30 -0.17 -0.04 2.40 2.54 1ohqB1 GLN 112 HG3 0.05 -0.01 0.05 -0.04 2.39 2.44 1ohqB1 GLN 112 HE21 0.05 0.16 0.17 -0.04 6.97 7.32 1ohqB1 GLN 112 HE22 0.04 0.02 0.07 -0.04 7.69 7.79 1ohqB1 GLY 113 H 0.10 -0.12 -0.18 -0.55 8.43 7.69 1ohqB1 GLY 113 HA2 -0.52 0.15 0.24 -0.51 4.01 3.37 1ohqB1 GLY 113 HA3 -0.48 0.16 0.61 -0.51 4.01 3.79 1ohqB1 THR 114 H -0.11 0.49 0.25 -0.55 8.28 8.36 1ohqB1 THR 114 HA -0.01 0.18 0.88 -0.75 4.39 4.69 1ohqB1 THR 114 HB 0.06 0.01 0.04 -0.04 4.32 4.39 1ohqB1 THR 114 HG23 0.01 0.00 -0.10 -0.04 1.22 1.09 1ohqB1 LEU 115 H -0.00 0.16 0.12 -0.55 8.37 8.10 1ohqB1 LEU 115 HA 0.05 0.18 0.57 -0.75 4.35 4.39 1ohqB1 LEU 115 HB2 0.00 0.01 0.02 -0.04 1.64 1.63 1ohqB1 LEU 115 HB3 0.01 -0.03 0.10 -0.04 1.64 1.67 1ohqB1 LEU 115 HG 0.02 -0.04 -0.45 -0.04 1.64 1.13 1ohqB1 LEU 115 HD13 0.03 0.04 -0.18 -0.04 0.93 0.78 1ohqB1 LEU 115 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 1ohqB1 VAL 116 H 0.13 0.73 0.43 -0.55 8.24 8.98 1ohqB1 VAL 116 HA -0.02 0.11 0.90 -0.75 4.13 4.36 1ohqB1 VAL 116 HB 0.06 0.07 0.20 -0.04 2.12 2.41 1ohqB1 VAL 116 HG13 -0.10 0.01 -0.17 -0.04 0.97 0.66 1ohqB1 VAL 116 HG23 -0.30 -0.01 -0.08 -0.04 0.95 0.52 1ohqB1 THR 117 H 0.00 0.45 0.09 -0.55 8.28 8.28 1ohqB1 THR 117 HA 0.04 0.13 0.96 -0.75 4.39 4.77 1ohqB1 THR 117 HB 0.01 -0.05 0.01 -0.04 4.32 4.25 1ohqB1 THR 117 HG23 0.02 0.01 -0.13 -0.04 1.22 1.08 1ohqB1 VAL 118 H 0.04 0.20 0.10 -0.55 8.24 8.02 1ohqB1 VAL 118 HA 0.01 0.45 0.92 -0.75 4.13 4.76 1ohqB1 VAL 118 HB 0.04 -0.05 -0.06 -0.04 2.12 2.00 1ohqB1 VAL 118 HG13 0.02 -0.02 -0.53 -0.04 0.97 0.40 1ohqB1 VAL 118 HG23 0.05 0.02 -0.31 -0.04 0.95 0.66 1ohqB1 SER 119 H 0.01 0.51 0.06 -0.55 8.46 8.49 1ohqB1 SER 119 HA 0.01 0.11 0.32 -0.75 4.49 4.17 1ohqB1 SER 119 HB2 0.01 0.01 0.03 -0.04 3.95 3.95 1ohqB1 SER 119 HB3 0.01 0.14 -0.08 -0.04 3.93 3.96