============================================================================= 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 54.461 -10.261 39.539 -99.200 -91.000 TRP 36 1.040 60.858 0.629 44.036 -99.200 -91.000 TRP6 36 1.020 58.627 1.039 44.693 -99.200 -91.000 TRP 47 1.040 64.297 1.973 34.473 -99.200 -91.000 TRP6 47 1.020 62.880 0.362 35.466 -99.200 -91.000 TYR 52 0.840 70.636 -6.697 38.659 -99.200 -91.000 TYR 59 0.840 70.956 1.334 37.935 -99.200 -91.000 TYR 60 0.840 70.636 0.581 45.296 -99.200 -91.000 PHE 68 1.000 66.060 7.205 47.363 -99.200 -91.000 TYR 80 0.840 58.837 -4.231 51.836 -99.200 -91.000 TYR 94 0.840 60.395 8.233 44.123 -99.200 -91.000 TYR 95 0.840 54.199 6.112 38.010 -99.200 -91.000 PHE 109 1.000 54.215 -6.761 35.491 -99.200 -91.000 TRP 110 1.040 54.401 1.165 33.605 -99.200 -91.000 TRP6 110 1.020 56.444 2.190 34.197 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ohqA1 GLU 1 HA -0.04 -0.06 0.18 -0.75 4.29 3.62 1ohqA1 VAL 2 H -0.14 0.04 0.11 -0.55 8.24 7.69 1ohqA1 VAL 2 HA -0.04 0.24 0.56 -0.75 4.13 4.14 1ohqA1 VAL 2 HB -0.51 -0.03 0.13 -0.04 2.12 1.67 1ohqA1 VAL 2 HG13 -1.47 -0.02 -0.20 -0.04 0.97 -0.76 1ohqA1 VAL 2 HG23 -0.33 -0.02 -0.09 -0.04 0.95 0.47 1ohqA1 GLN 3 H 0.06 0.44 0.38 -0.55 8.47 8.81 1ohqA1 GLN 3 HA 0.03 0.13 0.79 -0.75 4.36 4.56 1ohqA1 GLN 3 HB2 0.02 0.07 -0.01 -0.04 2.15 2.19 1ohqA1 GLN 3 HB3 0.04 -0.04 -0.12 -0.04 2.02 1.86 1ohqA1 GLN 3 HG2 0.04 -0.04 0.02 -0.04 2.40 2.38 1ohqA1 GLN 3 HG3 0.01 0.17 -0.19 -0.04 2.39 2.33 1ohqA1 GLN 3 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.86 1ohqA1 GLN 3 HE22 0.02 -0.00 -0.05 -0.04 7.69 7.62 1ohqA1 LEU 4 H 0.11 0.32 0.13 -0.55 8.37 8.38 1ohqA1 LEU 4 HA 0.10 0.20 0.76 -0.75 4.35 4.66 1ohqA1 LEU 4 HB2 0.19 0.12 -0.24 -0.04 1.64 1.67 1ohqA1 LEU 4 HB3 0.09 -0.11 -0.14 -0.04 1.64 1.44 1ohqA1 LEU 4 HG 0.08 -0.04 -0.22 -0.04 1.64 1.42 1ohqA1 LEU 4 HD13 0.39 0.00 -0.30 -0.04 0.93 0.98 1ohqA1 LEU 4 HD23 0.26 0.00 -0.42 -0.04 0.89 0.69 1ohqA1 LEU 5 H 0.04 0.51 0.09 -0.55 8.37 8.46 1ohqA1 LEU 5 HA 0.07 0.10 1.05 -0.75 4.35 4.81 1ohqA1 LEU 5 HB2 0.04 0.02 -0.02 -0.04 1.64 1.63 1ohqA1 LEU 5 HB3 0.03 0.01 0.20 -0.04 1.64 1.84 1ohqA1 LEU 5 HG 0.04 0.09 -0.16 -0.04 1.64 1.57 1ohqA1 LEU 5 HD13 0.04 -0.01 0.07 -0.04 0.93 0.99 1ohqA1 LEU 5 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.85 1ohqA1 GLU 6 H 0.08 0.07 0.21 -0.55 8.60 8.42 1ohqA1 GLU 6 HA 0.15 0.32 0.89 -0.75 4.29 4.90 1ohqA1 GLU 6 HB2 0.11 -0.01 0.08 -0.04 2.09 2.23 1ohqA1 GLU 6 HB3 0.21 0.12 0.08 -0.04 1.99 2.37 1ohqA1 GLU 6 HG2 0.26 0.06 0.05 -0.04 2.34 2.67 1ohqA1 GLU 6 HG3 0.11 -0.09 0.00 -0.04 2.34 2.32 1ohqA1 SER 7 H 0.12 0.44 0.40 -0.55 8.46 8.87 1ohqA1 SER 7 HA 0.04 0.19 0.48 -0.75 4.49 4.44 1ohqA1 SER 7 HB2 0.03 -0.08 0.20 -0.04 3.95 4.06 1ohqA1 SER 7 HB3 0.04 0.10 0.09 -0.04 3.93 4.11 1ohqA1 GLY 8 H 0.01 0.12 0.21 -0.55 8.43 8.22 1ohqA1 GLY 8 HA2 -0.02 0.04 0.41 -0.51 4.01 3.93 1ohqA1 GLY 8 HA3 -0.03 0.20 0.85 -0.51 4.01 4.52 1ohqA1 GLY 9 H -0.09 0.02 0.02 -0.55 8.43 7.83 1ohqA1 GLY 9 HA2 -0.12 -0.04 0.28 -0.51 4.01 3.62 1ohqA1 GLY 9 HA3 -0.06 0.16 0.44 -0.51 4.01 4.03 1ohqA1 GLY 10 H -0.04 0.35 0.35 -0.55 8.43 8.54 1ohqA1 GLY 10 HA2 -0.02 0.06 0.36 -0.51 4.01 3.90 1ohqA1 GLY 10 HA3 -0.03 0.10 0.63 -0.51 4.01 4.21 1ohqA1 LEU 11 H -0.02 0.23 0.13 -0.55 8.37 8.17 1ohqA1 LEU 11 HA -0.01 0.24 1.00 -0.75 4.35 4.83 1ohqA1 LEU 11 HB2 -0.00 -0.01 -0.09 -0.04 1.64 1.49 1ohqA1 LEU 11 HB3 -0.01 -0.02 0.14 -0.04 1.64 1.71 1ohqA1 LEU 11 HG -0.00 0.03 -0.22 -0.04 1.64 1.41 1ohqA1 LEU 11 HD13 0.00 0.02 -0.10 -0.04 0.93 0.82 1ohqA1 LEU 11 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.79 1ohqA1 VAL 12 H -0.01 0.65 0.34 -0.55 8.24 8.68 1ohqA1 VAL 12 HA -0.01 0.16 0.87 -0.75 4.13 4.39 1ohqA1 VAL 12 HB -0.02 -0.05 0.11 -0.04 2.12 2.11 1ohqA1 VAL 12 HG13 -0.04 0.02 -0.24 -0.04 0.97 0.68 1ohqA1 VAL 12 HG23 -0.03 0.02 -0.24 -0.04 0.95 0.66 1ohqA1 GLN 13 H -0.01 0.09 0.14 -0.55 8.47 8.15 1ohqA1 GLN 13 HA 0.00 0.27 0.66 -0.75 4.36 4.53 1ohqA1 GLN 13 HB2 -0.00 -0.03 0.04 -0.04 2.15 2.11 1ohqA1 GLN 13 HB3 -0.00 0.04 0.07 -0.04 2.02 2.09 1ohqA1 GLN 13 HG2 -0.00 0.17 -0.00 -0.04 2.40 2.52 1ohqA1 GLN 13 HG3 -0.01 -0.07 0.03 -0.04 2.39 2.30 1ohqA1 GLN 13 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 1ohqA1 GLN 13 HE22 -0.00 -0.04 0.02 -0.04 7.69 7.63 1ohqA1 PRO 14 HA 0.01 0.16 0.34 -0.51 4.44 4.44 1ohqA1 PRO 14 HB2 0.01 0.03 0.00 -0.04 2.28 2.28 1ohqA1 PRO 14 HB3 0.01 0.03 0.06 -0.04 2.02 2.07 1ohqA1 PRO 14 HG2 0.01 0.02 -0.01 -0.04 2.03 2.00 1ohqA1 PRO 14 HG3 0.01 0.00 -0.12 -0.04 2.03 1.89 1ohqA1 PRO 14 HD2 0.00 0.12 0.02 -0.04 3.68 3.79 1ohqA1 PRO 14 HD3 0.01 0.09 -0.29 -0.04 3.65 3.42 1ohqA1 GLY 15 H 0.01 0.67 0.12 -0.55 8.43 8.69 1ohqA1 GLY 15 HA2 0.01 -0.01 0.32 -0.51 4.01 3.81 1ohqA1 GLY 15 HA3 0.00 0.11 0.63 -0.51 4.01 4.25 1ohqA1 GLY 16 H -0.00 0.37 -0.32 -0.55 8.43 7.93 1ohqA1 GLY 16 HA2 -0.01 0.09 0.43 -0.51 4.01 4.01 1ohqA1 GLY 16 HA3 -0.02 0.03 0.33 -0.51 4.01 3.84 1ohqA1 SER 17 H -0.04 0.23 0.20 -0.55 8.46 8.31 1ohqA1 SER 17 HA -0.07 0.25 0.64 -0.75 4.49 4.56 1ohqA1 SER 17 HB2 -0.08 0.05 0.07 -0.04 3.95 3.94 1ohqA1 SER 17 HB3 -0.04 0.01 -0.07 -0.04 3.93 3.78 1ohqA1 LEU 18 H -0.16 0.60 0.32 -0.55 8.37 8.58 1ohqA1 LEU 18 HA -0.10 0.10 0.60 -0.75 4.35 4.19 1ohqA1 LEU 18 HB2 -0.22 0.01 -0.03 -0.04 1.64 1.36 1ohqA1 LEU 18 HB3 -0.17 -0.09 -0.04 -0.04 1.64 1.30 1ohqA1 LEU 18 HG -0.09 0.05 -0.52 -0.04 1.64 1.03 1ohqA1 LEU 18 HD13 -0.12 -0.03 -0.19 -0.04 0.93 0.55 1ohqA1 LEU 18 HD23 -0.07 0.01 -0.03 -0.04 0.89 0.76 1ohqA1 ARG 19 H -0.10 0.21 0.13 -0.55 8.46 8.15 1ohqA1 ARG 19 HA -0.18 0.27 1.01 -0.75 4.34 4.68 1ohqA1 ARG 19 HB2 -0.09 -0.01 -0.02 -0.04 1.90 1.74 1ohqA1 ARG 19 HB3 -0.05 -0.01 0.11 -0.04 1.80 1.80 1ohqA1 ARG 19 HG2 0.07 0.16 -0.29 -0.04 1.67 1.57 1ohqA1 ARG 19 HG3 -0.06 -0.05 -0.12 -0.04 1.67 1.40 1ohqA1 ARG 19 HD2 -0.28 -0.02 -0.10 -0.04 3.22 2.78 1ohqA1 ARG 19 HD3 -0.14 -0.00 -0.07 -0.04 3.22 2.97 1ohqA1 LEU 20 H -0.32 0.43 0.16 -0.55 8.37 8.09 1ohqA1 LEU 20 HA -0.09 0.24 0.89 -0.75 4.35 4.64 1ohqA1 LEU 20 HB2 -0.81 -0.02 0.13 -0.04 1.64 0.90 1ohqA1 LEU 20 HB3 -0.49 0.04 -0.06 -0.04 1.64 1.09 1ohqA1 LEU 20 HG -0.16 0.09 -0.06 -0.04 1.64 1.47 1ohqA1 LEU 20 HD13 -0.27 -0.01 -0.16 -0.04 0.93 0.45 1ohqA1 LEU 20 HD23 -0.65 0.00 -0.07 -0.04 0.89 0.12 1ohqA1 SER 21 H 0.11 0.54 0.32 -0.55 8.46 8.88 1ohqA1 SER 21 HA 0.10 0.25 0.84 -0.75 4.49 4.93 1ohqA1 SER 21 HB2 0.10 -0.05 0.04 -0.04 3.95 3.99 1ohqA1 SER 21 HB3 0.01 -0.01 0.01 -0.04 3.93 3.90 1ohqA1 CYS 22 H -0.05 0.41 0.16 -0.55 8.50 8.47 1ohqA1 CYS 22 HA 0.08 0.20 0.70 -0.75 4.58 4.81 1ohqA1 CYS 22 HB2 -0.08 -0.00 -0.10 -0.04 2.97 2.75 1ohqA1 CYS 22 HB3 -0.03 0.05 0.10 -0.04 2.97 3.05 1ohqA1 ALA 23 H 0.01 0.60 0.19 -0.55 8.40 8.66 1ohqA1 ALA 23 HA -0.07 0.15 0.75 -0.75 4.34 4.41 1ohqA1 ALA 23 HB3 -0.01 0.02 0.13 -0.04 1.41 1.50 1ohqA1 ALA 24 H -0.12 0.54 0.50 -0.55 8.40 8.77 1ohqA1 ALA 24 HA -0.02 0.22 0.81 -0.75 4.34 4.60 1ohqA1 ALA 24 HB3 -0.46 -0.03 0.09 -0.04 1.41 0.96 1ohqA1 SER 25 H -0.00 0.48 0.40 -0.55 8.46 8.79 1ohqA1 SER 25 HA -0.10 0.10 0.69 -0.75 4.49 4.42 1ohqA1 SER 25 HB2 -0.02 -0.03 0.12 -0.04 3.95 3.98 1ohqA1 SER 25 HB3 -0.03 0.06 -0.16 -0.04 3.93 3.77 1ohqA1 GLY 26 H -0.02 0.16 0.14 -0.55 8.43 8.16 1ohqA1 GLY 26 HA2 0.02 0.03 0.32 -0.51 4.01 3.88 1ohqA1 GLY 26 HA3 0.05 0.27 0.59 -0.51 4.01 4.41 1ohqA1 PHE 27 H -0.07 0.21 -0.26 -0.55 8.34 7.67 1ohqA1 PHE 27 HA -0.03 0.11 0.39 -0.75 4.62 4.33 1ohqA1 PHE 27 HB2 -0.02 -0.06 0.08 -0.04 3.15 3.12 1ohqA1 PHE 27 HB3 -0.07 0.15 -0.27 -0.04 3.06 2.82 1ohqA1 PHE 27 HD2 -0.05 0.10 -0.27 -0.04 7.28 7.02 1ohqA1 PHE 27 HE2 0.02 0.05 -0.15 -0.04 7.38 7.25 1ohqA1 PHE 27 HZ 0.19 -0.01 -0.16 -0.04 7.32 7.31 1ohqA1 ARG 28 H 0.15 0.19 0.10 -0.55 8.46 8.35 1ohqA1 ARG 28 HA -0.20 0.21 0.83 -0.75 4.34 4.42 1ohqA1 ARG 28 HB2 0.04 -0.04 0.13 -0.04 1.90 1.98 1ohqA1 ARG 28 HB3 -0.02 -0.01 0.08 -0.04 1.80 1.80 1ohqA1 ARG 28 HG2 0.02 -0.02 -0.01 -0.04 1.67 1.62 1ohqA1 ARG 28 HG3 0.01 0.05 -0.00 -0.04 1.67 1.68 1ohqA1 ARG 28 HD2 -0.07 0.03 -0.36 -0.04 3.22 2.78 1ohqA1 ARG 28 HD3 -0.02 0.05 -0.08 -0.04 3.22 3.12 1ohqA1 ILE 29 H -0.23 0.24 0.13 -0.55 8.25 7.84 1ohqA1 ILE 29 HA 0.08 0.10 0.35 -0.75 4.18 3.96 1ohqA1 ILE 29 HB -0.01 0.05 -0.12 -0.04 1.89 1.77 1ohqA1 ILE 29 HG12 -0.14 0.08 -0.07 -0.04 1.49 1.31 1ohqA1 ILE 29 HG13 -0.06 -0.11 -0.00 -0.04 1.21 0.99 1ohqA1 ILE 29 HG23 -0.14 0.02 -0.05 -0.04 0.93 0.72 1ohqA1 ILE 29 HD13 -0.04 -0.02 -0.40 -0.04 0.88 0.38 1ohqA1 SER 30 H -0.01 0.04 -0.20 -0.55 8.46 7.74 1ohqA1 SER 30 HA 0.03 0.17 0.42 -0.75 4.49 4.35 1ohqA1 SER 30 HB2 0.02 0.11 0.02 -0.04 3.95 4.05 1ohqA1 SER 30 HB3 0.01 -0.06 0.05 -0.04 3.93 3.89 1ohqA1 ASP 31 H 0.08 0.15 -0.41 -0.55 8.40 7.67 1ohqA1 ASP 31 HA 0.05 0.12 0.49 -0.75 4.63 4.53 1ohqA1 ASP 31 HB2 0.14 0.11 0.06 -0.04 2.71 2.98 1ohqA1 ASP 31 HB3 0.07 -0.01 0.07 -0.04 2.70 2.79 1ohqA1 GLU 32 H 0.13 0.29 -0.35 -0.55 8.60 8.13 1ohqA1 GLU 32 HA 0.04 0.10 0.81 -0.75 4.29 4.49 1ohqA1 GLU 32 HB2 0.26 0.07 0.02 -0.04 2.09 2.39 1ohqA1 GLU 32 HB3 0.05 0.05 -0.13 -0.04 1.99 1.92 1ohqA1 GLU 32 HG2 0.22 0.00 -0.14 -0.04 2.34 2.38 1ohqA1 GLU 32 HG3 0.09 0.01 -0.08 -0.04 2.34 2.32 1ohqA1 ASP 33 H -0.02 0.14 0.18 -0.55 8.40 8.14 1ohqA1 ASP 33 HA 0.02 0.11 1.00 -0.75 4.63 5.01 1ohqA1 ASP 33 HB2 -0.10 -0.06 0.22 -0.04 2.71 2.73 1ohqA1 ASP 33 HB3 -0.09 0.04 0.03 -0.04 2.70 2.64 1ohqA1 MET 34 H 0.02 0.53 0.32 -0.55 8.47 8.79 1ohqA1 MET 34 HA -0.06 0.21 0.92 -0.75 4.52 4.83 1ohqA1 MET 34 HB2 0.01 0.03 0.06 -0.04 2.15 2.21 1ohqA1 MET 34 HB3 -0.08 -0.05 0.07 -0.04 2.03 1.94 1ohqA1 MET 34 HG2 0.08 0.09 -0.23 -0.04 2.63 2.53 1ohqA1 MET 34 HG3 0.08 -0.04 -0.04 -0.04 2.56 2.51 1ohqA1 MET 34 HE3 0.04 -0.01 -0.19 -0.04 2.10 1.89 1ohqA1 GLY 35 H -0.08 0.36 0.33 -0.55 8.43 8.50 1ohqA1 GLY 35 HA2 0.19 -0.01 0.50 -0.51 4.01 4.18 1ohqA1 GLY 35 HA3 0.45 0.09 0.47 -0.51 4.01 4.51 1ohqA1 TRP 36 H 0.58 0.61 0.35 -0.55 7.97 8.97 1ohqA1 TRP 36 HA 0.18 0.36 0.98 -0.75 4.62 5.38 1ohqA1 TRP 36 HB2 0.28 -0.09 0.08 -0.04 3.23 3.46 1ohqA1 TRP 36 HB3 0.30 0.00 -0.07 -0.04 3.23 3.42 1ohqA1 TRP 36 HD1 0.18 -0.02 -0.22 -0.04 7.22 7.12 1ohqA1 TRP 36 HE1 0.10 0.16 -0.39 -0.04 10.20 10.03 1ohqA1 TRP 36 HE3 0.21 -0.01 -0.44 -0.04 7.59 7.31 1ohqA1 TRP 36 HZ2 0.02 0.11 -0.57 -0.04 7.44 6.96 1ohqA1 TRP 36 HZ3 0.08 0.00 -0.20 -0.04 7.13 6.97 1ohqA1 TRP 36 HH2 0.03 0.13 -0.43 -0.04 7.19 6.87 1ohqA1 VAL 37 H 0.25 0.70 0.32 -0.55 8.24 8.96 1ohqA1 VAL 37 HA -0.11 0.18 1.00 -0.75 4.13 4.44 1ohqA1 VAL 37 HB 0.15 0.02 0.09 -0.04 2.12 2.33 1ohqA1 VAL 37 HG13 -0.22 -0.01 -0.22 -0.04 0.97 0.48 1ohqA1 VAL 37 HG23 -1.39 -0.00 -0.22 -0.04 0.95 -0.71 1ohqA1 ARG 38 H -0.05 0.55 0.31 -0.55 8.46 8.71 1ohqA1 ARG 38 HA -0.14 0.35 1.11 -0.75 4.34 4.90 1ohqA1 ARG 38 HB2 -0.58 0.04 -0.17 -0.04 1.90 1.15 1ohqA1 ARG 38 HB3 -1.08 -0.07 -0.13 -0.04 1.80 0.48 1ohqA1 ARG 38 HG2 -0.07 -0.01 0.04 -0.04 1.67 1.59 1ohqA1 ARG 38 HG3 -0.11 0.01 -0.13 -0.04 1.67 1.40 1ohqA1 ARG 38 HD2 -0.15 0.14 -0.18 -0.04 3.22 3.00 1ohqA1 ARG 38 HD3 -0.08 -0.05 -0.11 -0.04 3.22 2.95 1ohqA1 GLN 39 H -0.06 0.41 0.21 -0.55 8.47 8.49 1ohqA1 GLN 39 HA -0.05 0.39 1.00 -0.75 4.36 4.94 1ohqA1 GLN 39 HB2 -0.05 -0.03 -0.08 -0.04 2.15 1.94 1ohqA1 GLN 39 HB3 0.12 -0.02 0.20 -0.04 2.02 2.27 1ohqA1 GLN 39 HG2 -0.03 0.03 -0.31 -0.04 2.40 2.06 1ohqA1 GLN 39 HG3 -0.09 0.00 -0.08 -0.04 2.39 2.19 1ohqA1 GLN 39 HE21 0.03 -0.00 -0.05 -0.04 6.97 6.90 1ohqA1 GLN 39 HE22 0.01 -0.03 -0.17 -0.04 7.69 7.46 1ohqA1 ALA 40 H -0.03 0.34 0.09 -0.55 8.40 8.26 1ohqA1 ALA 40 HA -0.00 0.16 0.83 -0.75 4.34 4.58 1ohqA1 ALA 40 HB3 -0.00 0.05 0.04 -0.04 1.41 1.45 1ohqA1 PRO 41 HA -0.01 0.02 0.58 -0.51 4.44 4.52 1ohqA1 PRO 41 HB2 -0.00 0.04 0.04 -0.04 2.28 2.32 1ohqA1 PRO 41 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 1ohqA1 PRO 41 HG2 0.00 0.04 0.14 -0.04 2.03 2.18 1ohqA1 PRO 41 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 1ohqA1 PRO 41 HD2 0.01 0.16 0.22 -0.04 3.68 4.02 1ohqA1 PRO 41 HD3 0.00 0.15 0.16 -0.04 3.65 3.92 1ohqA1 GLY 42 H -0.01 0.11 0.21 -0.55 8.43 8.19 1ohqA1 GLY 42 HA2 -0.00 0.01 0.38 -0.51 4.01 3.88 1ohqA1 GLY 42 HA3 -0.00 0.21 0.70 -0.51 4.01 4.41 1ohqA1 LYS 43 H -0.01 0.32 -0.45 -0.55 8.42 7.73 1ohqA1 LYS 43 HA 0.00 0.20 0.84 -0.75 4.32 4.61 1ohqA1 LYS 43 HB2 -0.00 0.02 -0.08 -0.04 1.87 1.76 1ohqA1 LYS 43 HB3 0.00 -0.02 0.07 -0.04 1.79 1.81 1ohqA1 LYS 43 HG2 0.00 0.02 -0.33 -0.04 1.46 1.11 1ohqA1 LYS 43 HG3 0.00 0.04 -0.24 -0.04 1.46 1.22 1ohqA1 LYS 43 HD2 0.01 0.03 -0.07 -0.04 1.69 1.61 1ohqA1 LYS 43 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.55 1ohqA1 LYS 43 HE2 0.01 -0.05 -0.05 -0.04 2.99 2.86 1ohqA1 LYS 43 HE3 0.01 0.05 -0.06 -0.04 2.99 2.95 1ohqA1 GLY 44 H -0.02 -0.03 0.05 -0.55 8.43 7.89 1ohqA1 GLY 44 HA2 -0.03 -0.03 0.33 -0.51 4.01 3.77 1ohqA1 GLY 44 HA3 -0.02 0.02 0.34 -0.51 4.01 3.84 1ohqA1 LEU 45 H -0.02 0.16 0.27 -0.55 8.37 8.23 1ohqA1 LEU 45 HA -0.08 0.33 0.94 -0.75 4.35 4.79 1ohqA1 LEU 45 HB2 -0.06 -0.06 0.05 -0.04 1.64 1.52 1ohqA1 LEU 45 HB3 -0.09 -0.03 -0.09 -0.04 1.64 1.38 1ohqA1 LEU 45 HG -0.21 -0.01 -0.10 -0.04 1.64 1.27 1ohqA1 LEU 45 HD13 -0.19 0.02 -0.17 -0.04 0.93 0.55 1ohqA1 LEU 45 HD23 -0.19 -0.01 -0.09 -0.04 0.89 0.56 1ohqA1 GLU 46 H -0.09 0.32 0.20 -0.55 8.60 8.49 1ohqA1 GLU 46 HA 0.08 0.07 0.73 -0.75 4.29 4.42 1ohqA1 GLU 46 HB2 0.03 0.16 -0.26 -0.04 2.09 1.97 1ohqA1 GLU 46 HB3 0.02 -0.03 -0.01 -0.04 1.99 1.93 1ohqA1 GLU 46 HG2 0.16 0.04 -0.39 -0.04 2.34 2.12 1ohqA1 GLU 46 HG3 0.12 0.01 0.02 -0.04 2.34 2.45 1ohqA1 TRP 47 H 0.34 0.17 0.10 -0.55 7.97 8.02 1ohqA1 TRP 47 HA 0.18 0.18 0.79 -0.75 4.62 5.01 1ohqA1 TRP 47 HB2 0.12 -0.03 0.13 -0.04 3.23 3.41 1ohqA1 TRP 47 HB3 0.19 0.01 -0.08 -0.04 3.23 3.31 1ohqA1 TRP 47 HD1 0.02 -0.01 -0.01 -0.04 7.22 7.18 1ohqA1 TRP 47 HE1 -0.01 0.01 -0.08 -0.04 10.20 10.08 1ohqA1 TRP 47 HE3 0.11 0.10 -0.09 -0.04 7.59 7.67 1ohqA1 TRP 47 HZ2 -0.18 -0.01 -0.12 -0.04 7.44 7.09 1ohqA1 TRP 47 HZ3 -0.08 -0.05 -0.26 -0.04 7.13 6.69 1ohqA1 TRP 47 HH2 -0.31 0.30 -0.39 -0.04 7.19 6.75 1ohqA1 VAL 48 H 0.33 0.44 0.36 -0.55 8.24 8.82 1ohqA1 VAL 48 HA 0.24 0.02 0.54 -0.75 4.13 4.18 1ohqA1 VAL 48 HB 0.25 0.02 0.01 -0.04 2.12 2.37 1ohqA1 VAL 48 HG13 0.48 0.02 -0.12 -0.04 0.97 1.32 1ohqA1 VAL 48 HG23 0.48 -0.01 -0.15 -0.04 0.95 1.23 1ohqA1 SER 49 H 0.52 0.36 0.20 -0.55 8.46 8.99 1ohqA1 SER 49 HA 0.16 0.15 0.36 -0.75 4.49 4.41 1ohqA1 SER 49 HB2 0.29 0.08 -0.09 -0.04 3.95 4.19 1ohqA1 SER 49 HB3 0.38 -0.11 -0.08 -0.04 3.93 4.08 1ohqA1 SER 50 H 0.09 0.51 0.31 -0.55 8.46 8.83 1ohqA1 SER 50 HA 0.21 0.09 0.59 -0.75 4.49 4.63 1ohqA1 SER 50 HB2 0.02 0.25 0.11 -0.04 3.95 4.28 1ohqA1 SER 50 HB3 0.09 -0.00 -0.14 -0.04 3.93 3.84 1ohqA1 ILE 51 H 0.09 0.73 0.27 -0.55 8.25 8.78 1ohqA1 ILE 51 HA -0.13 0.30 0.74 -0.75 4.18 4.33 1ohqA1 ILE 51 HB 0.03 -0.01 -0.18 -0.04 1.89 1.69 1ohqA1 ILE 51 HG12 -0.04 -0.01 -0.23 -0.04 1.49 1.17 1ohqA1 ILE 51 HG13 -0.13 0.14 -0.25 -0.04 1.21 0.93 1ohqA1 ILE 51 HG23 0.06 -0.02 -0.02 -0.04 0.93 0.90 1ohqA1 ILE 51 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.74 1ohqA1 TYR 52 H -0.58 0.46 0.03 -0.55 8.29 7.64 1ohqA1 TYR 52 HA -0.05 0.10 0.80 -0.75 4.56 4.65 1ohqA1 TYR 52 HB2 -0.06 0.00 0.07 -0.04 3.06 3.03 1ohqA1 TYR 52 HB3 -0.10 -0.00 -0.04 -0.04 2.98 2.80 1ohqA1 TYR 52 HD2 -0.05 -0.05 -0.13 -0.04 7.15 6.88 1ohqA1 TYR 52 HE2 0.01 -0.06 -0.17 -0.04 6.85 6.59 1ohqA1 GLY 53 H 0.04 0.37 0.07 -0.55 8.43 8.36 1ohqA1 GLY 53 HA2 0.03 0.24 0.15 -0.51 4.01 3.91 1ohqA1 GLY 53 HA3 0.03 0.00 0.23 -0.51 4.01 3.76 1ohqA1 PRO 54 HA 0.01 0.12 -0.03 -0.51 4.44 4.02 1ohqA1 PRO 54 HB2 0.01 0.02 0.07 -0.04 2.28 2.33 1ohqA1 PRO 54 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 1ohqA1 PRO 54 HG2 0.03 -0.07 0.19 -0.04 2.03 2.14 1ohqA1 PRO 54 HG3 0.02 0.06 0.13 -0.04 2.03 2.20 1ohqA1 PRO 54 HD2 0.04 0.21 0.27 -0.04 3.68 4.16 1ohqA1 PRO 54 HD3 0.04 0.06 0.22 -0.04 3.65 3.93 1ohqA1 SER 55 H 0.00 0.11 0.16 -0.55 8.46 8.19 1ohqA1 SER 55 HA -0.01 0.05 0.53 -0.75 4.49 4.30 1ohqA1 SER 55 HB2 -0.05 -0.05 -0.03 -0.04 3.95 3.78 1ohqA1 SER 55 HB3 0.00 0.03 0.14 -0.04 3.93 4.06 1ohqA1 GLY 56 H -0.08 0.16 -0.72 -0.55 8.43 7.24 1ohqA1 GLY 56 HA2 -0.09 0.04 0.08 -0.51 4.01 3.53 1ohqA1 GLY 56 HA3 -0.05 0.11 0.57 -0.51 4.01 4.13 1ohqA1 SER 57 H -0.25 -0.04 -0.28 -0.55 8.46 7.34 1ohqA1 SER 57 HA -0.13 0.14 0.49 -0.75 4.49 4.23 1ohqA1 SER 57 HB2 -0.09 0.03 0.02 -0.04 3.95 3.87 1ohqA1 SER 57 HB3 -0.08 0.03 0.02 -0.04 3.93 3.86 1ohqA1 THR 58 H -0.05 0.18 0.17 -0.55 8.28 8.03 1ohqA1 THR 58 HA -0.15 0.26 1.04 -0.75 4.39 4.78 1ohqA1 THR 58 HB -0.26 0.06 0.02 -0.04 4.32 4.11 1ohqA1 THR 58 HG23 -0.01 0.05 -0.12 -0.04 1.22 1.10 1ohqA1 TYR 59 H 0.20 0.39 0.28 -0.55 8.29 8.61 1ohqA1 TYR 59 HA 0.10 0.17 0.89 -0.75 4.56 4.96 1ohqA1 TYR 59 HB2 0.07 0.02 0.00 -0.04 3.06 3.11 1ohqA1 TYR 59 HB3 0.05 -0.06 0.05 -0.04 2.98 2.97 1ohqA1 TYR 59 HD2 0.05 -0.06 -0.19 -0.04 7.15 6.90 1ohqA1 TYR 59 HE2 0.11 0.08 -0.16 -0.04 6.85 6.84 1ohqA1 TYR 60 H -0.47 0.27 0.16 -0.55 8.29 7.69 1ohqA1 TYR 60 HA -0.24 0.21 0.65 -0.75 4.56 4.43 1ohqA1 TYR 60 HB2 -0.14 -0.05 0.01 -0.04 3.06 2.84 1ohqA1 TYR 60 HB3 -0.11 0.07 0.00 -0.04 2.98 2.91 1ohqA1 TYR 60 HD2 0.05 -0.01 -0.12 -0.04 7.15 7.03 1ohqA1 TYR 60 HE2 0.10 -0.10 -0.16 -0.04 6.85 6.65 1ohqA1 ALA 61 H -0.06 0.55 0.18 -0.55 8.40 8.52 1ohqA1 ALA 61 HA -0.03 0.07 0.65 -0.75 4.34 4.27 1ohqA1 ALA 61 HB3 0.08 0.05 0.16 -0.04 1.41 1.65 1ohqA1 ASP 62 H 0.02 0.16 0.19 -0.55 8.40 8.22 1ohqA1 ASP 62 HA -0.02 0.11 0.36 -0.75 4.63 4.33 1ohqA1 ASP 62 HB2 0.01 -0.04 0.14 -0.04 2.71 2.79 1ohqA1 ASP 62 HB3 -0.00 0.05 0.02 -0.04 2.70 2.73 1ohqA1 SER 63 H -0.02 0.03 -0.25 -0.55 8.46 7.67 1ohqA1 SER 63 HA -0.05 0.11 0.33 -0.75 4.49 4.13 1ohqA1 SER 63 HB2 -0.05 0.03 -0.00 -0.04 3.95 3.88 1ohqA1 SER 63 HB3 -0.02 -0.01 0.04 -0.04 3.93 3.90 1ohqA1 VAL 64 H -0.12 0.19 -0.33 -0.55 8.24 7.43 1ohqA1 VAL 64 HA -0.39 0.23 0.79 -0.75 4.13 4.01 1ohqA1 VAL 64 HB -1.28 -0.07 0.11 -0.04 2.12 0.85 1ohqA1 VAL 64 HG13 -0.48 -0.02 -0.11 -0.04 0.97 0.32 1ohqA1 VAL 64 HG23 0.02 0.01 -0.05 -0.04 0.95 0.90 1ohqA1 LYS 65 H -0.11 0.27 -0.22 -0.55 8.42 7.82 1ohqA1 LYS 65 HA -0.28 0.02 0.46 -0.75 4.32 3.77 1ohqA1 GLY 66 H -0.27 0.17 0.16 -0.55 8.43 7.95 1ohqA1 GLY 66 HA2 -0.10 -0.02 0.35 -0.51 4.01 3.73 1ohqA1 GLY 66 HA3 -0.08 0.15 0.67 -0.51 4.01 4.25 1ohqA1 ARG 67 H -0.08 0.33 -0.38 -0.55 8.46 7.78 1ohqA1 ARG 67 HA 0.04 0.11 0.74 -0.75 4.34 4.47 1ohqA1 ARG 67 HB2 0.01 -0.01 0.04 -0.04 1.90 1.91 1ohqA1 ARG 67 HB3 0.15 0.22 -0.05 -0.04 1.80 2.08 1ohqA1 ARG 67 HG2 -0.00 -0.04 -0.24 -0.04 1.67 1.35 1ohqA1 ARG 67 HG3 -0.06 0.08 -0.24 -0.04 1.67 1.41 1ohqA1 ARG 67 HD2 0.02 0.15 -0.02 -0.04 3.22 3.33 1ohqA1 ARG 67 HD3 -0.02 -0.06 -0.04 -0.04 3.22 3.06 1ohqA1 PHE 68 H 0.11 0.45 0.24 -0.55 8.34 8.59 1ohqA1 PHE 68 HA -0.02 0.34 0.86 -0.75 4.62 5.04 1ohqA1 PHE 68 HB2 0.10 0.03 0.08 -0.04 3.15 3.32 1ohqA1 PHE 68 HB3 0.13 -0.06 -0.12 -0.04 3.06 2.96 1ohqA1 PHE 68 HD2 0.05 -0.06 -0.29 -0.04 7.28 6.94 1ohqA1 PHE 68 HE2 0.11 0.05 -0.13 -0.04 7.38 7.37 1ohqA1 PHE 68 HZ 0.05 -0.02 -0.09 -0.04 7.32 7.21 1ohqA1 THR 69 H 0.08 0.46 0.18 -0.55 8.28 8.44 1ohqA1 THR 69 HA 0.29 0.13 0.80 -0.75 4.39 4.86 1ohqA1 THR 69 HB 0.05 -0.10 0.12 -0.04 4.32 4.35 1ohqA1 THR 69 HG23 0.10 0.02 -0.11 -0.04 1.22 1.20 1ohqA1 ILE 70 H 0.45 0.17 0.06 -0.55 8.25 8.39 1ohqA1 ILE 70 HA 0.24 0.24 0.80 -0.75 4.18 4.71 1ohqA1 ILE 70 HB 0.24 -0.06 -0.00 -0.04 1.89 2.02 1ohqA1 ILE 70 HG12 0.24 0.01 -0.14 -0.04 1.49 1.56 1ohqA1 ILE 70 HG13 0.50 0.21 0.09 -0.04 1.21 1.97 1ohqA1 ILE 70 HG23 0.03 0.02 -0.14 -0.04 0.93 0.80 1ohqA1 ILE 70 HD13 0.32 -0.05 -0.32 -0.04 0.88 0.79 1ohqA1 SER 71 H 0.27 0.40 0.28 -0.55 8.46 8.87 1ohqA1 SER 71 HA 0.14 0.16 0.51 -0.75 4.49 4.55 1ohqA1 SER 71 HB2 0.12 -0.01 0.10 -0.04 3.95 4.12 1ohqA1 SER 71 HB3 0.12 0.13 -0.29 -0.04 3.93 3.85 1ohqA1 ARG 72 H 0.13 0.29 0.20 -0.55 8.46 8.53 1ohqA1 ARG 72 HA 0.15 0.28 0.98 -0.75 4.34 5.00 1ohqA1 ARG 72 HB2 0.06 0.02 0.01 -0.04 1.90 1.96 1ohqA1 ARG 72 HB3 0.05 -0.08 -0.11 -0.04 1.80 1.62 1ohqA1 ARG 72 HG2 0.06 0.02 -0.09 -0.04 1.67 1.61 1ohqA1 ARG 72 HG3 0.09 -0.06 -0.48 -0.04 1.67 1.18 1ohqA1 ARG 72 HD2 0.03 -0.06 -0.27 -0.04 3.22 2.88 1ohqA1 ARG 72 HD3 0.04 0.06 -0.11 -0.04 3.22 3.16 1ohqA1 ASP 73 H 0.13 0.64 0.19 -0.55 8.40 8.81 1ohqA1 ASP 73 HA 0.10 0.17 0.85 -0.75 4.63 4.99 1ohqA1 ASP 73 HB2 0.32 0.10 -0.00 -0.04 2.71 3.08 1ohqA1 ASP 73 HB3 0.23 -0.02 0.21 -0.04 2.70 3.08 1ohqA1 ASN 74 H 0.04 0.29 0.04 -0.55 8.53 8.35 1ohqA1 ASN 74 HA -0.00 0.01 0.35 -0.75 4.76 4.37 1ohqA1 ASN 74 HB2 0.01 0.04 0.10 -0.04 2.88 2.99 1ohqA1 ASN 74 HB3 0.00 0.04 0.05 -0.04 2.79 2.84 1ohqA1 ASN 74 HD21 0.01 0.11 0.00 -0.04 7.03 7.11 1ohqA1 ASN 74 HD22 0.01 0.03 0.01 -0.04 7.74 7.75 1ohqA1 SER 75 H 0.02 0.07 -0.13 -0.55 8.46 7.88 1ohqA1 SER 75 HA 0.00 0.14 0.49 -0.75 4.49 4.37 1ohqA1 SER 75 HB2 0.01 0.07 0.04 -0.04 3.95 4.04 1ohqA1 SER 75 HB3 0.01 0.01 0.09 -0.04 3.93 4.00 1ohqA1 LYS 76 H 0.03 0.07 -0.24 -0.55 8.42 7.73 1ohqA1 LYS 76 HA 0.01 0.20 0.72 -0.75 4.32 4.49 1ohqA1 LYS 76 HB2 0.08 -0.02 0.06 -0.04 1.87 1.95 1ohqA1 LYS 76 HB3 0.04 0.03 0.09 -0.04 1.79 1.91 1ohqA1 LYS 76 HG2 0.04 0.07 -0.06 -0.04 1.46 1.47 1ohqA1 LYS 76 HG3 0.06 -0.10 -0.05 -0.04 1.46 1.32 1ohqA1 LYS 76 HD2 0.16 -0.02 -0.02 -0.04 1.69 1.77 1ohqA1 LYS 76 HD3 0.08 0.03 -0.01 -0.04 1.68 1.74 1ohqA1 LYS 76 HE2 0.04 0.01 -0.04 -0.04 2.99 2.96 1ohqA1 LYS 76 HE3 0.06 -0.02 -0.02 -0.04 2.99 2.96 1ohqA1 ASN 77 H -0.02 0.13 -0.34 -0.55 8.53 7.75 1ohqA1 ASN 77 HA -0.08 -0.12 0.36 -0.75 4.76 4.17 1ohqA1 ASN 77 HB2 -0.08 0.03 -0.11 -0.04 2.88 2.68 1ohqA1 ASN 77 HB3 -0.10 0.22 0.28 -0.04 2.79 3.14 1ohqA1 ASN 77 HD21 -0.43 0.20 0.01 -0.04 7.03 6.77 1ohqA1 ASN 77 HD22 -0.20 0.62 0.12 -0.04 7.74 8.25 1ohqA1 THR 78 H -0.05 0.28 -0.00 -0.55 8.28 7.96 1ohqA1 THR 78 HA -0.16 0.32 1.01 -0.75 4.39 4.81 1ohqA1 THR 78 HB -0.14 -0.11 -0.02 -0.04 4.32 4.01 1ohqA1 THR 78 HG23 -0.58 -0.01 -0.26 -0.04 1.22 0.33 1ohqA1 LEU 79 H -0.15 0.62 0.34 -0.55 8.37 8.63 1ohqA1 LEU 79 HA -0.00 0.23 1.00 -0.75 4.35 4.82 1ohqA1 LEU 79 HB2 -0.04 -0.03 0.09 -0.04 1.64 1.62 1ohqA1 LEU 79 HB3 -0.06 -0.04 0.14 -0.04 1.64 1.63 1ohqA1 LEU 79 HG 0.41 0.12 -0.12 -0.04 1.64 2.02 1ohqA1 LEU 79 HD13 0.11 0.04 -0.04 -0.04 0.93 0.99 1ohqA1 LEU 79 HD23 -0.42 -0.04 -0.12 -0.04 0.89 0.27 1ohqA1 TYR 80 H 0.30 0.60 0.31 -0.55 8.29 8.95 1ohqA1 TYR 80 HA 0.25 0.32 0.96 -0.75 4.56 5.34 1ohqA1 TYR 80 HB2 0.08 -0.06 -0.04 -0.04 3.06 3.01 1ohqA1 TYR 80 HB3 0.02 0.02 0.02 -0.04 2.98 3.00 1ohqA1 TYR 80 HD2 0.06 0.07 -0.21 -0.04 7.15 7.02 1ohqA1 TYR 80 HE2 0.04 -0.04 -0.13 -0.04 6.85 6.68 1ohqA1 LEU 81 H -0.09 0.48 0.11 -0.55 8.37 8.33 1ohqA1 LEU 81 HA -0.08 0.23 0.46 -0.75 4.35 4.20 1ohqA1 LEU 81 HB2 -1.51 0.03 -0.14 -0.04 1.64 -0.01 1ohqA1 LEU 81 HB3 -1.12 -0.08 0.10 -0.04 1.64 0.50 1ohqA1 LEU 81 HG -0.54 0.02 -0.35 -0.04 1.64 0.73 1ohqA1 LEU 81 HD13 0.09 0.01 -0.24 -0.04 0.93 0.75 1ohqA1 LEU 81 HD23 -0.44 -0.01 -0.13 -0.04 0.89 0.26 1ohqA1 GLN 82 H -0.05 0.54 0.12 -0.55 8.47 8.54 1ohqA1 GLN 82 HA -0.17 0.07 0.76 -0.75 4.36 4.26 1ohqA1 GLN 82 HB2 -0.06 -0.02 0.11 -0.04 2.15 2.14 1ohqA1 GLN 82 HB3 -0.04 -0.00 0.23 -0.04 2.02 2.16 1ohqA1 GLN 82 HG2 -0.06 0.00 -0.04 -0.04 2.40 2.26 1ohqA1 GLN 82 HG3 -0.08 0.04 -0.21 -0.04 2.39 2.09 1ohqA1 GLN 82 HE21 -0.09 -0.06 -0.20 -0.04 6.97 6.58 1ohqA1 GLN 82 HE22 -0.09 0.03 -0.22 -0.04 7.69 7.38 1ohqA1 MET 83 H -0.33 0.67 0.41 -0.55 8.47 8.68 1ohqA1 MET 83 HA -0.70 0.12 0.81 -0.75 4.52 4.00 1ohqA1 MET 83 HB2 -0.48 -0.06 0.23 -0.04 2.15 1.79 1ohqA1 MET 83 HB3 -0.84 0.01 -0.03 -0.04 2.03 1.13 1ohqA1 MET 83 HG2 -1.79 -0.03 -0.19 -0.04 2.63 0.58 1ohqA1 MET 83 HG3 -0.76 0.18 -0.09 -0.04 2.56 1.85 1ohqA1 MET 83 HE3 -0.63 -0.01 -0.05 -0.04 2.10 1.36 1ohqA1 ASN 84 H 0.03 0.53 0.09 -0.55 8.53 8.64 1ohqA1 ASN 84 HA -0.03 0.13 0.90 -0.75 4.76 5.01 1ohqA1 ASN 84 HB2 0.03 0.21 0.12 -0.04 2.88 3.20 1ohqA1 ASN 84 HB3 0.00 -0.06 0.12 -0.04 2.79 2.80 1ohqA1 ASN 84 HD21 -0.03 -0.08 -0.08 -0.04 7.03 6.80 1ohqA1 ASN 84 HD22 -0.01 0.08 -0.02 -0.04 7.74 7.75 1ohqA1 SER 85 H 0.01 0.21 0.12 -0.55 8.46 8.25 1ohqA1 SER 85 HA 0.02 0.06 0.33 -0.75 4.49 4.14 1ohqA1 SER 85 HB2 0.04 0.09 -0.06 -0.04 3.95 3.98 1ohqA1 SER 85 HB3 0.02 -0.04 0.15 -0.04 3.93 4.02 1ohqA1 LEU 86 H 0.03 0.39 -0.33 -0.55 8.37 7.91 1ohqA1 LEU 86 HA 0.14 0.08 0.11 -0.75 4.35 3.94 1ohqA1 LEU 86 HB2 0.02 -0.04 -0.20 -0.04 1.64 1.37 1ohqA1 LEU 86 HB3 0.05 0.02 -0.22 -0.04 1.64 1.44 1ohqA1 LEU 86 HG 0.02 0.11 -0.40 -0.04 1.64 1.33 1ohqA1 LEU 86 HD13 -0.08 -0.03 -0.32 -0.04 0.93 0.47 1ohqA1 LEU 86 HD23 0.07 -0.01 -0.16 -0.04 0.89 0.75 1ohqA1 ARG 87 H 0.09 0.15 0.13 -0.55 8.46 8.28 1ohqA1 ARG 87 HA 0.03 0.18 0.86 -0.75 4.34 4.65 1ohqA1 ARG 87 HB2 0.03 -0.13 0.01 -0.04 1.90 1.76 1ohqA1 ARG 87 HB3 0.02 -0.02 0.14 -0.04 1.80 1.90 1ohqA1 ARG 87 HG2 0.03 0.22 -0.30 -0.04 1.67 1.57 1ohqA1 ARG 87 HG3 0.02 0.03 -0.01 -0.04 1.67 1.66 1ohqA1 ARG 87 HD2 0.00 -0.07 0.01 -0.04 3.22 3.12 1ohqA1 ARG 87 HD3 -0.00 0.09 -0.01 -0.04 3.22 3.26 1ohqA1 ALA 88 H 0.02 0.18 0.15 -0.55 8.40 8.21 1ohqA1 ALA 88 HA 0.03 0.31 0.52 -0.75 4.34 4.45 1ohqA1 ALA 88 HB3 0.02 0.01 0.14 -0.04 1.41 1.53 1ohqA1 GLU 89 H 0.03 0.04 -0.18 -0.55 8.60 7.95 1ohqA1 GLU 89 HA 0.03 0.20 0.52 -0.75 4.29 4.29 1ohqA1 ASP 90 H 0.08 0.18 -0.47 -0.55 8.40 7.65 1ohqA1 ASP 90 HA 0.17 0.10 0.49 -0.75 4.63 4.63 1ohqA1 ASP 90 HB2 0.16 0.15 -0.04 -0.04 2.71 2.95 1ohqA1 ASP 90 HB3 0.35 -0.02 -0.05 -0.04 2.70 2.94 1ohqA1 THR 91 H 0.09 0.23 -0.39 -0.55 8.28 7.65 1ohqA1 THR 91 HA 0.12 0.11 0.45 -0.75 4.39 4.31 1ohqA1 THR 91 HB 0.05 0.04 0.20 -0.04 4.32 4.57 1ohqA1 THR 91 HG23 0.04 -0.02 0.00 -0.04 1.22 1.21 1ohqA1 ALA 92 H 0.21 0.48 0.44 -0.55 8.40 8.98 1ohqA1 ALA 92 HA 0.03 0.07 0.47 -0.75 4.34 4.16 1ohqA1 ALA 92 HB3 -0.13 0.01 -0.29 -0.04 1.41 0.95 1ohqA1 VAL 93 H 0.02 0.65 0.31 -0.55 8.24 8.67 1ohqA1 VAL 93 HA 0.06 0.10 0.77 -0.75 4.13 4.31 1ohqA1 VAL 93 HB 0.10 0.01 0.20 -0.04 2.12 2.39 1ohqA1 VAL 93 HG13 -0.32 -0.01 -0.23 -0.04 0.97 0.36 1ohqA1 VAL 93 HG23 0.02 0.01 0.00 -0.04 0.95 0.95 1ohqA1 TYR 94 H 0.25 0.66 0.27 -0.55 8.29 8.92 1ohqA1 TYR 94 HA 0.19 0.21 0.72 -0.75 4.56 4.93 1ohqA1 TYR 94 HB2 0.03 0.07 0.15 -0.04 3.06 3.28 1ohqA1 TYR 94 HB3 0.24 -0.05 -0.11 -0.04 2.98 3.02 1ohqA1 TYR 94 HD2 0.06 0.04 -0.08 -0.04 7.15 7.13 1ohqA1 TYR 94 HE2 0.17 0.07 -0.03 -0.04 6.85 7.03 1ohqA1 TYR 95 H 0.46 0.73 0.36 -0.55 8.29 9.29 1ohqA1 TYR 95 HA 0.26 0.00 0.97 -0.75 4.56 5.04 1ohqA1 TYR 95 HB2 0.25 0.03 0.16 -0.04 3.06 3.45 1ohqA1 TYR 95 HB3 0.46 0.11 -0.03 -0.04 2.98 3.47 1ohqA1 TYR 95 HD2 0.04 0.15 -0.13 -0.04 7.15 7.16 1ohqA1 TYR 95 HE2 -0.10 0.08 -0.18 -0.04 6.85 6.61 1ohqA1 CYS 96 H 0.11 0.06 0.13 -0.55 8.50 8.25 1ohqA1 CYS 96 HA -0.95 0.27 0.78 -0.75 4.58 3.92 1ohqA1 CYS 96 HB2 -0.66 0.02 0.07 -0.04 2.97 2.36 1ohqA1 CYS 96 HB3 -0.13 -0.11 0.06 -0.04 2.97 2.74 1ohqA1 ALA 97 H -0.33 0.36 0.25 -0.55 8.40 8.13 1ohqA1 ALA 97 HA -0.43 0.16 0.89 -0.75 4.34 4.21 1ohqA1 ALA 97 HB3 -0.57 0.02 -0.23 -0.04 1.41 0.60 1ohqA1 SER 98 H -0.77 0.33 0.20 -0.55 8.46 7.67 1ohqA1 SER 98 HA -0.33 0.12 0.76 -0.75 4.49 4.29 1ohqA1 SER 98 HB2 -0.72 -0.06 0.15 -0.04 3.95 3.28 1ohqA1 SER 98 HB3 -1.94 -0.05 0.13 -0.04 3.93 2.02 1ohqA1 ALA 99 H -0.25 0.19 0.14 -0.55 8.40 7.93 1ohqA1 ALA 99 HA -0.20 0.08 0.42 -0.75 4.34 3.89 1ohqA1 ALA 99 HB3 -0.21 0.00 -0.01 -0.04 1.41 1.16 1ohqA1 LEU 100 H -0.12 0.09 0.06 -0.55 8.37 7.85 1ohqA1 LEU 100 HA -0.06 0.06 0.39 -0.75 4.35 3.99 1ohqA1 LEU 100 HB2 -0.02 -0.02 0.11 -0.04 1.64 1.67 1ohqA1 LEU 100 HB3 -0.07 -0.04 0.07 -0.04 1.64 1.56 1ohqA1 LEU 100 HG 0.00 0.01 0.04 -0.04 1.64 1.65 1ohqA1 LEU 100 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.89 1ohqA1 LEU 100 HD23 -0.03 0.02 -0.20 -0.04 0.89 0.64 1ohqA1 GLU 101 H -0.11 0.01 -0.23 -0.55 8.60 7.72 1ohqA1 GLU 101 HA -0.06 0.32 0.78 -0.75 4.29 4.57 1ohqA1 GLU 101 HB2 -0.05 -0.04 -0.02 -0.04 2.09 1.94 1ohqA1 GLU 101 HB3 -0.07 -0.12 0.11 -0.04 1.99 1.87 1ohqA1 GLU 101 HG2 -0.05 0.16 -0.23 -0.04 2.34 2.18 1ohqA1 GLU 101 HG3 -0.04 0.10 -0.02 -0.04 2.34 2.34 1ohqA1 PRO 102 HA -0.11 -0.06 0.53 -0.51 4.44 4.29 1ohqA1 PRO 102 HB2 0.02 0.03 -0.18 -0.04 2.28 2.12 1ohqA1 PRO 102 HB3 -0.03 -0.12 0.05 -0.04 2.02 1.88 1ohqA1 PRO 102 HG2 0.02 0.24 -0.45 -0.04 2.03 1.80 1ohqA1 PRO 102 HG3 -0.27 -0.06 -0.13 -0.04 2.03 1.52 1ohqA1 PRO 102 HD2 -0.05 0.26 -0.21 -0.04 3.68 3.64 1ohqA1 PRO 102 HD3 -0.12 0.30 -0.51 -0.04 3.65 3.27 1ohqA1 LEU 103 H -0.03 0.01 0.12 -0.55 8.37 7.92 1ohqA1 LEU 103 HA -0.02 0.12 0.41 -0.75 4.35 4.11 1ohqA1 LEU 103 HB2 0.00 0.03 0.16 -0.04 1.64 1.79 1ohqA1 LEU 103 HB3 0.01 -0.11 0.08 -0.04 1.64 1.57 1ohqA1 LEU 103 HG 0.00 0.02 -0.12 -0.04 1.64 1.51 1ohqA1 LEU 103 HD13 0.00 0.02 0.06 -0.04 0.93 0.97 1ohqA1 LEU 103 HD23 0.03 0.03 -0.01 -0.04 0.89 0.90 1ohqA1 SER 104 H -0.02 -0.10 -0.10 -0.55 8.46 7.69 1ohqA1 SER 104 HA -0.01 0.27 0.94 -0.75 4.49 4.94 1ohqA1 SER 104 HB2 -0.01 -0.06 -0.04 -0.04 3.95 3.80 1ohqA1 SER 104 HB3 -0.04 -0.04 0.05 -0.04 3.93 3.86 1ohqA1 GLU 105 H -0.03 -0.08 0.02 -0.55 8.60 7.97 1ohqA1 GLU 105 HA -0.03 0.08 0.32 -0.75 4.29 3.91 1ohqA1 GLU 105 HB2 0.02 -0.08 0.08 -0.04 2.09 2.07 1ohqA1 GLU 105 HB3 0.01 0.10 0.03 -0.04 1.99 2.09 1ohqA1 GLU 105 HG2 -0.09 0.01 0.03 -0.04 2.34 2.25 1ohqA1 GLU 105 HG3 -0.24 -0.06 0.04 -0.04 2.34 2.04 1ohqA1 PRO 106 HA -0.01 0.13 0.36 -0.51 4.44 4.42 1ohqA1 PRO 106 HB2 0.00 0.01 -0.02 -0.04 2.28 2.23 1ohqA1 PRO 106 HB3 -0.00 0.02 0.12 -0.04 2.02 2.11 1ohqA1 PRO 106 HG2 0.01 0.00 0.11 -0.04 2.03 2.10 1ohqA1 PRO 106 HG3 -0.00 0.02 0.09 -0.04 2.03 2.10 1ohqA1 PRO 106 HD2 -0.01 0.05 0.23 -0.04 3.68 3.90 1ohqA1 PRO 106 HD3 -0.01 0.15 0.21 -0.04 3.65 3.96 1ohqA1 LEU 107 H 0.03 0.09 -0.12 -0.55 8.37 7.81 1ohqA1 LEU 107 HA 0.00 0.20 0.89 -0.75 4.35 4.69 1ohqA1 LEU 107 HB2 0.03 -0.09 -0.03 -0.04 1.64 1.50 1ohqA1 LEU 107 HB3 0.05 0.05 -0.02 -0.04 1.64 1.69 1ohqA1 LEU 107 HG 0.04 0.04 0.07 -0.04 1.64 1.75 1ohqA1 LEU 107 HD13 0.02 0.01 0.04 -0.04 0.93 0.96 1ohqA1 LEU 107 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.87 1ohqA1 GLY 108 H -0.04 0.15 0.15 -0.55 8.43 8.14 1ohqA1 GLY 108 HA2 -0.29 0.02 0.40 -0.51 4.01 3.63 1ohqA1 GLY 108 HA3 -0.26 0.08 0.26 -0.51 4.01 3.58 1ohqA1 PHE 109 H -0.96 0.10 0.18 -0.55 8.34 7.10 1ohqA1 PHE 109 HA -0.05 0.21 0.79 -0.75 4.62 4.82 1ohqA1 PHE 109 HB2 -0.03 0.03 0.01 -0.04 3.15 3.12 1ohqA1 PHE 109 HB3 -0.06 0.11 -0.07 -0.04 3.06 3.00 1ohqA1 PHE 109 HD2 -0.12 0.15 -0.22 -0.04 7.28 7.04 1ohqA1 PHE 109 HE2 -0.24 -0.02 -0.10 -0.04 7.38 6.98 1ohqA1 PHE 109 HZ -0.82 -0.05 -0.06 -0.04 7.32 6.34 1ohqA1 TRP 110 H 0.35 0.28 0.20 -0.55 7.97 8.24 1ohqA1 TRP 110 HA 0.02 0.19 1.01 -0.75 4.62 5.09 1ohqA1 TRP 110 HB2 0.04 0.00 0.04 -0.04 3.23 3.27 1ohqA1 TRP 110 HB3 0.07 0.10 0.07 -0.04 3.23 3.43 1ohqA1 TRP 110 HD1 -0.02 0.01 -0.15 -0.04 7.22 7.02 1ohqA1 TRP 110 HE1 -0.08 -0.00 -0.16 -0.04 10.20 9.92 1ohqA1 TRP 110 HE3 -0.08 0.05 -0.06 -0.04 7.59 7.45 1ohqA1 TRP 110 HZ2 -0.15 -0.03 -0.11 -0.04 7.44 7.12 1ohqA1 TRP 110 HZ3 -0.36 -0.04 -0.11 -0.04 7.13 6.58 1ohqA1 TRP 110 HH2 -0.41 -0.06 -0.12 -0.04 7.19 6.56 1ohqA1 GLY 111 H 0.33 0.48 0.22 -0.55 8.43 8.91 1ohqA1 GLY 111 HA2 0.19 0.34 0.86 -0.51 4.01 4.88 1ohqA1 GLY 111 HA3 0.18 -0.16 0.41 -0.51 4.01 3.93 1ohqA1 GLN 112 H 0.12 0.05 0.23 -0.55 8.47 8.33 1ohqA1 GLN 112 HA 0.15 0.17 0.42 -0.75 4.36 4.35 1ohqA1 GLN 112 HB2 0.06 0.02 0.17 -0.04 2.15 2.36 1ohqA1 GLN 112 HB3 0.08 -0.01 0.18 -0.04 2.02 2.23 1ohqA1 GLN 112 HG2 0.02 0.25 -0.15 -0.04 2.40 2.48 1ohqA1 GLN 112 HG3 0.03 0.00 0.05 -0.04 2.39 2.43 1ohqA1 GLN 112 HE21 0.05 0.42 0.22 -0.04 6.97 7.62 1ohqA1 GLN 112 HE22 0.03 0.03 0.05 -0.04 7.69 7.77 1ohqA1 GLY 113 H -0.02 -0.12 -0.13 -0.55 8.43 7.61 1ohqA1 GLY 113 HA2 -0.97 0.09 0.26 -0.51 4.01 2.88 1ohqA1 GLY 113 HA3 -0.66 0.17 0.66 -0.51 4.01 3.68 1ohqA1 THR 114 H -0.18 0.46 0.17 -0.55 8.28 8.18 1ohqA1 THR 114 HA -0.02 0.18 0.87 -0.75 4.39 4.66 1ohqA1 THR 114 HB 0.08 -0.02 0.13 -0.04 4.32 4.47 1ohqA1 THR 114 HG23 -0.01 0.01 -0.30 -0.04 1.22 0.88 1ohqA1 LEU 115 H -0.01 0.19 0.11 -0.55 8.37 8.11 1ohqA1 LEU 115 HA 0.05 0.10 0.59 -0.75 4.35 4.34 1ohqA1 LEU 115 HB2 0.01 -0.00 0.07 -0.04 1.64 1.67 1ohqA1 LEU 115 HB3 0.01 -0.02 0.15 -0.04 1.64 1.73 1ohqA1 LEU 115 HG 0.02 -0.01 -0.34 -0.04 1.64 1.27 1ohqA1 LEU 115 HD13 0.04 0.04 -0.13 -0.04 0.93 0.84 1ohqA1 LEU 115 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.79 1ohqA1 VAL 116 H 0.15 0.65 0.52 -0.55 8.24 9.01 1ohqA1 VAL 116 HA -0.03 0.05 1.00 -0.75 4.13 4.40 1ohqA1 VAL 116 HB 0.08 0.10 0.19 -0.04 2.12 2.45 1ohqA1 VAL 116 HG13 -0.11 -0.02 -0.22 -0.04 0.97 0.58 1ohqA1 VAL 116 HG23 -0.34 -0.01 -0.03 -0.04 0.95 0.54 1ohqA1 THR 117 H -0.00 0.54 0.32 -0.55 8.28 8.59 1ohqA1 THR 117 HA 0.05 0.10 0.90 -0.75 4.39 4.68 1ohqA1 THR 117 HB 0.01 -0.00 0.06 -0.04 4.32 4.35 1ohqA1 THR 117 HG23 0.02 -0.00 -0.13 -0.04 1.22 1.07 1ohqA1 VAL 118 H 0.04 0.24 0.08 -0.55 8.24 8.04 1ohqA1 VAL 118 HA 0.01 0.42 0.84 -0.75 4.13 4.65 1ohqA1 VAL 118 HB 0.04 0.00 -0.09 -0.04 2.12 2.03 1ohqA1 VAL 118 HG13 0.02 -0.02 -0.65 -0.04 0.97 0.27 1ohqA1 VAL 118 HG23 0.04 -0.01 -0.38 -0.04 0.95 0.55 1ohqA1 SER 119 H 0.01 0.58 0.19 -0.55 8.46 8.69 1ohqA1 SER 119 HA 0.01 0.06 0.58 -0.75 4.49 4.40 1ohqA1 SER 119 HB2 0.01 -0.05 -0.06 -0.04 3.95 3.81 1ohqA1 SER 119 HB3 0.01 0.08 0.07 -0.04 3.93 4.05 1ohqA1 SER 120 H 0.01 0.14 0.06 -0.55 8.46 8.12 1ohqA1 SER 120 HA 0.00 0.16 0.48 -0.75 4.49 4.38 1ohqA1 SER 120 HB2 0.00 0.02 0.10 -0.04 3.95 4.03 1ohqA1 SER 120 HB3 0.00 0.05 0.09 -0.04 3.93 4.03