============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 29 0.900 72.191 3.250 13.721 -99.200 -91.000 PHE 40 1.000 77.946 10.745 26.821 -99.200 -91.000 TYR 47 0.840 73.972 13.201 35.706 -99.200 -91.000 HIS 58 0.900 72.136 8.737 33.246 -99.200 -91.000 TYR 61 0.840 72.834 8.908 26.874 -99.200 -91.000 HIS 68 0.900 72.476 0.722 21.882 -99.200 -91.000 TYR 77 0.840 72.547 -3.401 7.125 -99.200 -91.000 PHE 82 1.000 71.717 -5.534 -1.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1upgA1 VAL 12 HA -0.01 -0.09 0.19 -0.75 4.13 3.47 1upgA1 VAL 12 HB -0.01 -0.01 0.05 -0.04 2.12 2.11 1upgA1 VAL 12 HG13 -0.01 -0.03 -0.32 -0.04 0.97 0.56 1upgA1 VAL 12 HG23 -0.00 0.01 -0.00 -0.04 0.95 0.91 1upgA1 GLU 13 H -0.01 0.11 0.04 -0.55 8.60 8.18 1upgA1 GLU 13 HA -0.01 0.10 0.51 -0.75 4.29 4.13 1upgA1 GLU 13 HB2 -0.03 0.07 0.08 -0.04 2.09 2.18 1upgA1 GLU 13 HB3 -0.02 0.01 -0.01 -0.04 1.99 1.93 1upgA1 GLU 13 HG2 -0.01 0.01 0.03 -0.04 2.34 2.33 1upgA1 GLU 13 HG3 -0.02 -0.04 0.05 -0.04 2.34 2.30 1upgA1 LEU 14 H -0.03 0.09 -0.14 -0.55 8.37 7.75 1upgA1 LEU 14 HA -0.02 0.25 0.99 -0.75 4.35 4.82 1upgA1 LEU 14 HB2 -0.03 -0.01 0.13 -0.04 1.64 1.69 1upgA1 LEU 14 HB3 -0.02 -0.07 0.06 -0.04 1.64 1.57 1upgA1 LEU 14 HG -0.03 0.04 -0.30 -0.04 1.64 1.32 1upgA1 LEU 14 HD13 -0.03 0.00 -0.04 -0.04 0.93 0.82 1upgA1 LEU 14 HD23 -0.02 0.04 0.00 -0.04 0.89 0.88 1upgA1 ARG 15 H -0.01 0.26 -0.05 -0.55 8.46 8.10 1upgA1 ARG 15 HA -0.01 0.05 0.12 -0.75 4.34 3.74 1upgA1 ARG 15 HB2 -0.01 0.02 0.06 -0.04 1.90 1.93 1upgA1 ARG 15 HB3 -0.01 -0.04 -0.02 -0.04 1.80 1.69 1upgA1 ARG 15 HG2 -0.01 0.13 -0.04 -0.04 1.67 1.71 1upgA1 ARG 15 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.63 1upgA1 ARG 15 HD2 -0.01 -0.08 0.01 -0.04 3.22 3.11 1upgA1 ARG 15 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.09 1upgA1 PRO 16 HA -0.01 0.05 0.54 -0.51 4.44 4.51 1upgA1 PRO 16 HB2 -0.01 0.06 -0.10 -0.04 2.28 2.19 1upgA1 PRO 16 HB3 -0.01 0.03 0.06 -0.04 2.02 2.06 1upgA1 PRO 16 HG2 -0.01 0.07 -0.00 -0.04 2.03 2.05 1upgA1 PRO 16 HG3 -0.01 0.04 0.03 -0.04 2.03 2.05 1upgA1 PRO 16 HD2 -0.01 0.07 -0.37 -0.04 3.68 3.33 1upgA1 PRO 16 HD3 -0.01 0.07 0.06 -0.04 3.65 3.72 1upgA1 LEU 17 H -0.02 0.52 -0.29 -0.55 8.37 8.03 1upgA1 LEU 17 HA -0.02 0.05 0.46 -0.75 4.35 4.08 1upgA1 LEU 17 HB2 -0.03 0.22 0.11 -0.04 1.64 1.90 1upgA1 LEU 17 HB3 -0.03 0.01 -0.09 -0.04 1.64 1.49 1upgA1 LEU 17 HG -0.03 -0.01 0.02 -0.04 1.64 1.58 1upgA1 LEU 17 HD13 -0.03 -0.00 -0.06 -0.04 0.93 0.80 1upgA1 LEU 17 HD23 -0.05 -0.00 0.03 -0.04 0.89 0.83 1upgA1 ILE 18 H -0.02 0.42 -0.28 -0.55 8.25 7.82 1upgA1 ILE 18 HA -0.02 0.08 0.39 -0.75 4.18 3.88 1upgA1 ILE 18 HB -0.01 0.04 0.18 -0.04 1.89 2.06 1upgA1 ILE 18 HG12 -0.01 0.02 0.01 -0.04 1.49 1.47 1upgA1 ILE 18 HG13 -0.01 -0.03 0.04 -0.04 1.21 1.16 1upgA1 ILE 18 HG23 -0.01 -0.00 -0.13 -0.04 0.93 0.75 1upgA1 ILE 18 HD13 -0.01 0.00 0.02 -0.04 0.88 0.85 1upgA1 GLY 19 H -0.01 0.18 -0.06 -0.55 8.43 8.00 1upgA1 GLY 19 HA2 -0.01 0.03 0.38 -0.51 4.01 3.91 1upgA1 GLY 19 HA3 -0.01 0.02 0.30 -0.51 4.01 3.81 1upgA1 LEU 20 H -0.01 0.33 -0.33 -0.55 8.37 7.82 1upgA1 LEU 20 HA -0.01 0.02 0.40 -0.75 4.35 4.01 1upgA1 LEU 20 HB2 -0.01 0.02 0.10 -0.04 1.64 1.70 1upgA1 LEU 20 HB3 -0.02 0.03 0.14 -0.04 1.64 1.75 1upgA1 LEU 20 HG -0.01 0.02 -0.11 -0.04 1.64 1.49 1upgA1 LEU 20 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1upgA1 LEU 20 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 1upgA1 THR 21 H -0.01 0.51 -0.26 -0.55 8.28 7.97 1upgA1 THR 21 HA -0.01 0.13 0.64 -0.75 4.39 4.39 1upgA1 THR 21 HB -0.02 -0.09 0.12 -0.04 4.32 4.28 1upgA1 THR 21 HG23 -0.03 -0.02 -0.04 -0.04 1.22 1.09 1upgA1 ARG 22 H -0.01 0.28 -0.39 -0.55 8.46 7.79 1upgA1 ARG 22 HA -0.00 -0.03 0.31 -0.75 4.34 3.86 1upgA1 ARG 22 HB2 -0.01 0.02 0.14 -0.04 1.90 2.02 1upgA1 ARG 22 HB3 -0.00 0.10 0.13 -0.04 1.80 1.99 1upgA1 ARG 22 HG2 -0.00 -0.02 -0.17 -0.04 1.67 1.44 1upgA1 ARG 22 HG3 -0.00 -0.05 0.05 -0.04 1.67 1.63 1upgA1 ARG 22 HD2 -0.00 -0.02 -0.00 -0.04 3.22 3.16 1upgA1 ARG 22 HD3 -0.00 -0.00 0.00 -0.04 3.22 3.18 1upgA1 GLY 23 H -0.00 0.11 0.19 -0.55 8.43 8.18 1upgA1 GLY 23 HA2 0.00 -0.06 0.35 -0.51 4.01 3.79 1upgA1 GLY 23 HA3 -0.00 0.08 0.38 -0.51 4.01 3.96 1upgA1 LEU 24 H -0.00 0.54 -0.43 -0.55 8.37 7.92 1upgA1 LEU 24 HA -0.00 0.02 0.57 -0.75 4.35 4.19 1upgA1 LEU 24 HB2 -0.01 0.10 0.04 -0.04 1.64 1.74 1upgA1 LEU 24 HB3 -0.01 0.02 0.06 -0.04 1.64 1.67 1upgA1 LEU 24 HG -0.00 -0.03 -0.01 -0.04 1.64 1.55 1upgA1 LEU 24 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 1upgA1 LEU 24 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.70 1upgA1 PRO 25 HA 0.01 0.15 0.46 -0.51 4.44 4.55 1upgA1 PRO 25 HB2 0.01 -0.27 0.13 -0.04 2.28 2.10 1upgA1 PRO 25 HB3 0.01 0.04 0.17 -0.04 2.02 2.20 1upgA1 PRO 25 HG2 0.01 0.01 0.13 -0.04 2.03 2.14 1upgA1 PRO 25 HG3 0.01 0.11 0.16 -0.04 2.03 2.26 1upgA1 PRO 25 HD2 0.00 0.02 0.24 -0.04 3.68 3.90 1upgA1 PRO 25 HD3 0.00 0.25 0.31 -0.04 3.65 4.18 1upgA1 PRO 26 HA 0.02 0.16 0.47 -0.51 4.44 4.58 1upgA1 PRO 26 HB2 0.06 -0.00 0.05 -0.04 2.28 2.34 1upgA1 PRO 26 HB3 0.06 0.12 0.14 -0.04 2.02 2.31 1upgA1 PRO 26 HG2 0.03 0.03 0.12 -0.04 2.03 2.17 1upgA1 PRO 26 HG3 0.03 0.13 0.13 -0.04 2.03 2.28 1upgA1 PRO 26 HD2 0.02 0.03 0.25 -0.04 3.68 3.94 1upgA1 PRO 26 HD3 0.02 0.23 0.26 -0.04 3.65 4.12 1upgA1 THR 27 H 0.03 0.11 -0.19 -0.55 8.28 7.68 1upgA1 THR 27 HA 0.05 0.12 0.44 -0.75 4.39 4.24 1upgA1 THR 27 HB 0.02 0.03 0.02 -0.04 4.32 4.36 1upgA1 THR 27 HG23 0.03 0.02 0.03 -0.04 1.22 1.26 1upgA1 ASP 28 H 0.01 0.13 -0.20 -0.55 8.40 7.80 1upgA1 ASP 28 HA 0.01 0.03 0.46 -0.75 4.63 4.37 1upgA1 ASP 28 HB2 0.00 0.18 0.13 -0.04 2.71 2.97 1upgA1 ASP 28 HB3 -0.00 0.02 0.01 -0.04 2.70 2.70 1upgA1 LEU 29 H -0.00 0.51 -0.16 -0.55 8.37 8.18 1upgA1 LEU 29 HA -0.03 0.02 0.43 -0.75 4.35 4.02 1upgA1 LEU 29 HB2 -0.02 0.07 0.01 -0.04 1.64 1.67 1upgA1 LEU 29 HB3 -0.02 0.07 0.10 -0.04 1.64 1.75 1upgA1 LEU 29 HG -0.08 -0.02 -0.16 -0.04 1.64 1.33 1upgA1 LEU 29 HD13 -0.05 -0.02 0.03 -0.04 0.93 0.85 1upgA1 LEU 29 HD23 -0.04 0.02 -0.13 -0.04 0.89 0.69 1upgA1 GLU 30 H 0.00 0.52 -0.17 -0.55 8.60 8.41 1upgA1 GLU 30 HA -0.05 0.04 0.40 -0.75 4.29 3.93 1upgA1 GLU 30 HB2 0.09 0.09 0.15 -0.04 2.09 2.37 1upgA1 GLU 30 HB3 0.06 0.04 0.21 -0.04 1.99 2.26 1upgA1 GLU 30 HG2 0.08 -0.03 -0.07 -0.04 2.34 2.29 1upgA1 GLU 30 HG3 0.10 -0.01 0.07 -0.04 2.34 2.46 1upgA1 THR 31 H 0.02 0.67 -0.05 -0.55 8.28 8.37 1upgA1 THR 31 HA 0.02 -0.02 0.30 -0.75 4.39 3.93 1upgA1 THR 31 HB 0.01 0.11 0.24 -0.04 4.32 4.64 1upgA1 THR 31 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.10 1upgA1 ILE 32 H -0.01 0.74 -0.09 -0.55 8.25 8.34 1upgA1 ILE 32 HA -0.01 -0.04 0.42 -0.75 4.18 3.79 1upgA1 ILE 32 HB -0.03 0.18 0.15 -0.04 1.89 2.15 1upgA1 ILE 32 HG12 -0.01 -0.07 0.03 -0.04 1.49 1.39 1upgA1 ILE 32 HG13 -0.01 0.06 0.07 -0.04 1.21 1.28 1upgA1 ILE 32 HG23 -0.03 -0.02 -0.11 -0.04 0.93 0.72 1upgA1 ILE 32 HD13 -0.02 -0.02 -0.08 -0.04 0.88 0.73 1upgA1 THR 33 H -0.03 0.53 -0.19 -0.55 8.28 8.05 1upgA1 THR 33 HA -0.06 -0.02 0.51 -0.75 4.39 4.06 1upgA1 THR 33 HB -0.03 0.12 0.24 -0.04 4.32 4.61 1upgA1 THR 33 HG23 0.02 -0.01 0.01 -0.04 1.22 1.19 1upgA1 ILE 34 H 0.01 0.67 -0.06 -0.55 8.25 8.33 1upgA1 ILE 34 HA 0.05 0.03 0.28 -0.75 4.18 3.78 1upgA1 ILE 34 HB 0.03 0.09 0.16 -0.04 1.89 2.12 1upgA1 ILE 34 HG12 0.06 0.00 -0.06 -0.04 1.49 1.45 1upgA1 ILE 34 HG13 0.05 0.13 0.00 -0.04 1.21 1.35 1upgA1 ILE 34 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.83 1upgA1 ILE 34 HD13 0.05 -0.03 -0.08 -0.04 0.88 0.78 1upgA1 ASP 35 H 0.01 0.57 -0.05 -0.55 8.40 8.38 1upgA1 ASP 35 HA 0.01 -0.02 0.43 -0.75 4.63 4.30 1upgA1 ASP 35 HB2 -0.00 0.14 0.19 -0.04 2.71 2.99 1upgA1 ASP 35 HB3 0.00 -0.06 0.08 -0.04 2.70 2.67 1upgA1 ALA 36 H -0.01 0.51 -0.34 -0.55 8.40 8.01 1upgA1 ALA 36 HA -0.01 -0.04 0.39 -0.75 4.34 3.92 1upgA1 ALA 36 HB3 -0.06 0.03 0.16 -0.04 1.41 1.50 1upgA1 ILE 37 H 0.02 0.54 -0.12 -0.55 8.25 8.14 1upgA1 ILE 37 HA 0.07 -0.02 0.41 -0.75 4.18 3.89 1upgA1 ILE 37 HB 0.07 0.16 0.19 -0.04 1.89 2.27 1upgA1 ILE 37 HG12 0.17 -0.07 0.02 -0.04 1.49 1.56 1upgA1 ILE 37 HG13 0.08 0.15 0.08 -0.04 1.21 1.48 1upgA1 ILE 37 HG23 0.09 -0.02 -0.10 -0.04 0.93 0.86 1upgA1 ILE 37 HD13 0.16 -0.02 -0.05 -0.04 0.88 0.93 1upgA1 ARG 38 H 0.03 0.49 -0.11 -0.55 8.46 8.33 1upgA1 ARG 38 HA 0.03 0.03 0.40 -0.75 4.34 4.05 1upgA1 ARG 38 HB2 0.02 0.10 0.19 -0.04 1.90 2.17 1upgA1 ARG 38 HB3 0.01 -0.06 0.08 -0.04 1.80 1.79 1upgA1 ARG 38 HG2 0.02 -0.00 0.04 -0.04 1.67 1.69 1upgA1 ARG 38 HG3 0.03 0.06 0.06 -0.04 1.67 1.78 1upgA1 ARG 38 HD2 0.02 -0.00 -0.07 -0.04 3.22 3.12 1upgA1 ARG 38 HD3 0.02 -0.05 0.01 -0.04 3.22 3.15 1upgA1 THR 39 H 0.02 0.55 -0.10 -0.55 8.28 8.20 1upgA1 THR 39 HA 0.00 -0.03 0.39 -0.75 4.39 3.99 1upgA1 THR 39 HB 0.02 0.13 0.21 -0.04 4.32 4.64 1upgA1 THR 39 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.08 1upgA1 HIS 40 H 0.11 0.66 -0.05 -0.55 8.41 8.58 1upgA1 HIS 40 HA -0.03 -0.00 0.46 -0.75 4.63 4.30 1upgA1 HIS 40 HB2 -0.03 0.01 0.14 -0.04 3.26 3.34 1upgA1 HIS 40 HB3 -0.00 0.15 0.20 -0.04 3.20 3.50 1upgA1 HIS 40 HD2 0.01 0.02 -0.11 -0.04 6.97 6.84 1upgA1 HIS 40 HE1 -0.04 0.05 -0.04 -0.04 7.75 7.68 1upgA1 ARG 41 H 0.06 0.68 -0.12 -0.55 8.46 8.52 1upgA1 ARG 41 HA -0.14 -0.03 0.41 -0.75 4.34 3.82 1upgA1 ARG 41 HB2 0.02 0.14 0.19 -0.04 1.90 2.21 1upgA1 ARG 41 HB3 -0.00 -0.06 0.06 -0.04 1.80 1.75 1upgA1 ARG 41 HG2 0.06 -0.08 0.04 -0.04 1.67 1.65 1upgA1 ARG 41 HG3 0.12 0.16 0.08 -0.04 1.67 1.99 1upgA1 ARG 41 HD2 0.07 -0.03 -0.04 -0.04 3.22 3.18 1upgA1 ARG 41 HD3 0.04 0.02 -0.05 -0.04 3.22 3.20 1upgA1 ARG 42 H -0.03 0.52 -0.16 -0.55 8.46 8.24 1upgA1 ARG 42 HA -0.03 -0.02 0.46 -0.75 4.34 3.99 1upgA1 ARG 42 HB2 -0.01 0.03 0.15 -0.04 1.90 2.02 1upgA1 ARG 42 HB3 -0.02 0.17 0.23 -0.04 1.80 2.14 1upgA1 ARG 42 HG2 -0.02 -0.02 -0.17 -0.04 1.67 1.41 1upgA1 ARG 42 HG3 -0.02 -0.06 0.07 -0.04 1.67 1.63 1upgA1 ARG 42 HD2 -0.01 -0.05 -0.00 -0.04 3.22 3.12 1upgA1 ARG 42 HD3 -0.01 0.00 0.01 -0.04 3.22 3.18 1upgA1 LEU 43 H -0.08 0.70 -0.01 -0.55 8.37 8.44 1upgA1 LEU 43 HA -0.06 -0.03 0.58 -0.75 4.35 4.08 1upgA1 LEU 43 HB2 -0.13 0.13 0.19 -0.04 1.64 1.78 1upgA1 LEU 43 HB3 -0.09 0.00 0.07 -0.04 1.64 1.58 1upgA1 LEU 43 HG -0.04 0.17 0.11 -0.04 1.64 1.84 1upgA1 LEU 43 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.85 1upgA1 LEU 43 HD23 -0.03 -0.03 0.05 -0.04 0.89 0.83 1upgA1 VAL 44 H -0.25 0.61 -0.08 -0.55 8.24 7.97 1upgA1 VAL 44 HA -0.15 0.06 0.54 -0.75 4.13 3.83 1upgA1 VAL 44 HB -0.19 0.16 0.18 -0.04 2.12 2.22 1upgA1 VAL 44 HG13 -0.08 -0.02 -0.11 -0.04 0.97 0.72 1upgA1 VAL 44 HG23 -0.51 0.07 0.01 -0.04 0.95 0.48 1upgA1 GLU 45 H -0.07 0.62 -0.06 -0.55 8.60 8.53 1upgA1 GLU 45 HA -0.01 -0.00 0.41 -0.75 4.29 3.93 1upgA1 GLU 45 HB2 -0.02 0.06 0.14 -0.04 2.09 2.23 1upgA1 GLU 45 HB3 -0.03 0.13 0.19 -0.04 1.99 2.25 1upgA1 GLU 45 HG2 -0.00 -0.03 -0.15 -0.04 2.34 2.12 1upgA1 GLU 45 HG3 -0.00 -0.05 0.06 -0.04 2.34 2.30 1upgA1 LYS 46 H -0.03 0.53 -0.17 -0.55 8.42 8.19 1upgA1 LYS 46 HA 0.01 -0.02 0.45 -0.75 4.32 4.00 1upgA1 LYS 46 HB2 -0.01 0.02 0.14 -0.04 1.87 1.98 1upgA1 LYS 46 HB3 -0.03 0.16 0.20 -0.04 1.79 2.08 1upgA1 LYS 46 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.42 1upgA1 LYS 46 HG3 0.01 -0.01 -0.19 -0.04 1.46 1.22 1upgA1 LYS 46 HD2 0.02 -0.07 0.09 -0.04 1.69 1.69 1upgA1 LYS 46 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 1upgA1 LYS 46 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1upgA1 LYS 46 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1upgA1 ALA 47 H -0.02 0.69 -0.05 -0.55 8.40 8.47 1upgA1 ALA 47 HA 0.10 -0.04 0.41 -0.75 4.34 4.06 1upgA1 ALA 47 HB3 -0.03 0.04 0.07 -0.04 1.41 1.46 1upgA1 ASP 48 H 0.03 0.71 -0.19 -0.55 8.40 8.40 1upgA1 ASP 48 HA 0.10 0.00 0.35 -0.75 4.63 4.33 1upgA1 ASP 48 HB2 0.03 0.14 0.09 -0.04 2.71 2.93 1upgA1 ASP 48 HB3 0.05 -0.09 -0.10 -0.04 2.70 2.52 1upgA1 GLU 49 H 0.05 0.60 -0.11 -0.55 8.60 8.60 1upgA1 GLU 49 HA 0.05 0.00 0.60 -0.75 4.29 4.18 1upgA1 GLU 49 HB2 0.02 -0.01 0.14 -0.04 2.09 2.21 1upgA1 GLU 49 HB3 0.04 0.17 0.26 -0.04 1.99 2.42 1upgA1 GLU 49 HG2 0.03 -0.01 -0.33 -0.04 2.34 1.98 1upgA1 GLU 49 HG3 0.02 -0.05 -0.01 -0.04 2.34 2.26 1upgA1 LEU 50 H 0.11 0.62 -0.02 -0.55 8.37 8.52 1upgA1 LEU 50 HA 0.05 0.01 0.38 -0.75 4.35 4.04 1upgA1 LEU 50 HB2 0.28 0.13 0.12 -0.04 1.64 2.12 1upgA1 LEU 50 HB3 0.18 -0.07 -0.01 -0.04 1.64 1.69 1upgA1 LEU 50 HG 0.07 0.18 0.06 -0.04 1.64 1.91 1upgA1 LEU 50 HD13 0.06 -0.03 -0.11 -0.04 0.93 0.81 1upgA1 LEU 50 HD23 0.04 -0.03 -0.05 -0.04 0.89 0.81 1upgA1 PHE 51 H 0.25 0.47 -0.26 -0.55 8.34 8.24 1upgA1 PHE 51 HA -0.39 -0.02 0.37 -0.75 4.62 3.82 1upgA1 PHE 51 HB2 -0.11 0.07 0.15 -0.04 3.15 3.22 1upgA1 PHE 51 HB3 -0.04 0.11 0.19 -0.04 3.06 3.27 1upgA1 PHE 51 HD2 -0.54 0.00 -0.06 -0.04 7.28 6.64 1upgA1 PHE 51 HE2 -0.07 0.00 0.00 -0.04 7.38 7.28 1upgA1 PHE 51 HZ -0.03 0.15 0.09 -0.04 7.32 7.49 1upgA1 GLN 52 H 0.10 0.43 -0.30 -0.55 8.47 8.15 1upgA1 GLN 52 HA -0.04 -0.01 0.22 -0.75 4.36 3.78 1upgA1 GLN 52 HB2 0.04 0.14 0.23 -0.04 2.15 2.52 1upgA1 GLN 52 HB3 0.01 -0.09 0.06 -0.04 2.02 1.96 1upgA1 GLN 52 HG2 0.14 0.21 0.12 -0.04 2.40 2.83 1upgA1 GLN 52 HG3 0.06 -0.08 0.04 -0.04 2.39 2.36 1upgA1 GLN 52 HE21 0.15 -0.05 -0.02 -0.04 6.97 7.02 1upgA1 GLN 52 HE22 0.28 0.03 -0.02 -0.04 7.69 7.93 1upgA1 ALA 53 H -0.04 0.33 -0.42 -0.55 8.40 7.72 1upgA1 ALA 53 HA -0.06 0.08 0.53 -0.75 4.34 4.13 1upgA1 ALA 53 HB3 -0.03 -0.02 0.07 -0.04 1.41 1.38 1upgA1 LEU 54 H -0.24 0.45 -0.43 -0.55 8.37 7.60 1upgA1 LEU 54 HA -0.22 -0.04 0.45 -0.75 4.35 3.79 1upgA1 LEU 54 HB2 -0.50 0.16 0.09 -0.04 1.64 1.35 1upgA1 LEU 54 HB3 -0.27 -0.13 0.03 -0.04 1.64 1.24 1upgA1 LEU 54 HG -0.28 0.27 0.08 -0.04 1.64 1.68 1upgA1 LEU 54 HD13 -0.48 -0.03 -0.04 -0.04 0.93 0.34 1upgA1 LEU 54 HD23 -0.22 -0.04 -0.11 -0.04 0.89 0.48 1upgA1 PRO 55 HA -0.03 0.11 0.63 -0.51 4.44 4.65 1upgA1 PRO 55 HB2 0.31 -0.13 0.05 -0.04 2.28 2.48 1upgA1 PRO 55 HB3 0.06 0.02 0.13 -0.04 2.02 2.20 1upgA1 PRO 55 HG2 0.01 -0.00 0.09 -0.04 2.03 2.09 1upgA1 PRO 55 HG3 -0.03 0.11 0.11 -0.04 2.03 2.17 1upgA1 PRO 55 HD2 -0.42 0.01 0.21 -0.04 3.68 3.43 1upgA1 PRO 55 HD3 -0.20 0.26 0.23 -0.04 3.65 3.89 1upgA1 GLU 56 H -0.03 0.18 0.17 -0.55 8.60 8.37 1upgA1 GLU 56 HA -0.08 0.16 0.38 -0.75 4.29 3.99 1upgA1 GLU 56 HB2 -0.03 0.07 0.17 -0.04 2.09 2.26 1upgA1 GLU 56 HB3 -0.03 -0.06 0.11 -0.04 1.99 1.97 1upgA1 GLU 56 HG2 -0.02 -0.00 -0.03 -0.04 2.34 2.25 1upgA1 GLU 56 HG3 -0.03 -0.03 -0.04 -0.04 2.34 2.20 1upgA1 THR 57 H -0.02 0.07 -0.28 -0.55 8.28 7.50 1upgA1 THR 57 HA -0.09 0.07 0.36 -0.75 4.39 3.97 1upgA1 THR 57 HB -0.25 0.01 -0.12 -0.04 4.32 3.91 1upgA1 THR 57 HG23 -0.07 0.01 -0.01 -0.04 1.22 1.11 1upgA1 TYR 58 H 0.14 0.33 -0.30 -0.55 8.29 7.91 1upgA1 TYR 58 HA -0.22 0.23 0.67 -0.75 4.56 4.49 1upgA1 TYR 58 HB2 -0.25 0.16 0.06 -0.04 3.06 2.99 1upgA1 TYR 58 HB3 -0.40 0.01 0.03 -0.04 2.98 2.58 1upgA1 TYR 58 HD2 -0.40 -0.01 -0.04 -0.04 7.15 6.66 1upgA1 TYR 58 HE2 -0.05 0.10 -0.11 -0.04 6.85 6.75 1upgA1 LYS 59 H -0.10 0.33 -0.18 -0.55 8.42 7.91 1upgA1 LYS 59 HA -0.23 0.08 0.36 -0.75 4.32 3.78 1upgA1 LYS 59 HB2 -0.13 0.04 0.15 -0.04 1.87 1.89 1upgA1 LYS 59 HB3 -0.08 -0.04 0.03 -0.04 1.79 1.66 1upgA1 LYS 59 HG2 -1.40 0.03 -0.01 -0.04 1.46 0.05 1upgA1 LYS 59 HG3 -0.42 0.06 -0.16 -0.04 1.46 0.90 1upgA1 LYS 59 HD2 -0.17 -0.14 -0.04 -0.04 1.69 1.30 1upgA1 LYS 59 HD3 -0.23 -0.08 -0.03 -0.04 1.68 1.30 1upgA1 LYS 59 HE2 -0.45 0.15 0.01 -0.04 2.99 2.67 1upgA1 LYS 59 HE3 -0.28 0.38 -0.05 -0.04 2.99 3.00 1upgA1 THR 60 H -0.03 0.28 -0.22 -0.55 8.28 7.75 1upgA1 THR 60 HA 0.05 0.19 0.62 -0.75 4.39 4.49 1upgA1 THR 60 HB 0.00 -0.00 0.13 -0.04 4.32 4.41 1upgA1 THR 60 HG23 0.00 0.03 -0.01 -0.04 1.22 1.20 1upgA1 GLY 61 H -0.01 0.28 -0.49 -0.55 8.43 7.66 1upgA1 GLY 61 HA2 0.00 0.10 0.27 -0.51 4.01 3.88 1upgA1 GLY 61 HA3 0.02 0.05 0.31 -0.51 4.01 3.89 1upgA1 GLN 62 H -0.07 0.07 -0.26 -0.55 8.47 7.67 1upgA1 GLN 62 HA -0.06 0.04 0.39 -0.75 4.36 3.98 1upgA1 GLN 62 HB2 -0.13 0.02 0.12 -0.04 2.15 2.11 1upgA1 GLN 62 HB3 -0.08 -0.06 0.03 -0.04 2.02 1.87 1upgA1 GLN 62 HG2 -0.04 0.02 -0.01 -0.04 2.40 2.33 1upgA1 GLN 62 HG3 -0.05 0.00 -0.05 -0.04 2.39 2.25 1upgA1 GLN 62 HE21 -0.03 -0.04 -0.06 -0.04 6.97 6.80 1upgA1 GLN 62 HE22 -0.03 0.05 -0.04 -0.04 7.69 7.62 1upgA1 ALA 63 H -0.27 0.39 -0.06 -0.55 8.40 7.92 1upgA1 ALA 63 HA -0.20 0.17 0.85 -0.75 4.34 4.41 1upgA1 ALA 63 HB3 -0.66 -0.04 -0.15 -0.04 1.41 0.52 1upgA1 CYS 64 H -0.12 0.31 0.20 -0.55 8.50 8.34 1upgA1 CYS 64 HA -0.07 0.10 0.60 -0.75 4.58 4.46 1upgA1 CYS 64 HB2 0.40 -0.09 0.14 -0.04 2.97 3.38 1upgA1 CYS 64 HB3 0.08 0.21 -0.16 -0.04 2.97 3.06 1upgA1 GLY 65 H 0.95 0.12 0.13 -0.55 8.43 9.08 1upgA1 GLY 65 HA2 0.20 0.01 0.39 -0.51 4.01 4.10 1upgA1 GLY 65 HA3 0.17 0.20 0.71 -0.51 4.01 4.58 1upgA1 GLY 66 H 0.10 0.12 0.15 -0.55 8.43 8.26 1upgA1 GLY 66 HA2 0.07 0.09 0.41 -0.51 4.01 4.07 1upgA1 GLY 66 HA3 0.10 0.18 0.67 -0.51 4.01 4.44 1upgA1 PRO 67 HA 0.02 0.08 0.33 -0.51 4.44 4.36 1upgA1 PRO 67 HB2 0.00 0.03 0.09 -0.04 2.28 2.36 1upgA1 PRO 67 HB3 0.01 0.08 0.07 -0.04 2.02 2.13 1upgA1 PRO 67 HG2 0.01 0.09 0.10 -0.04 2.03 2.19 1upgA1 PRO 67 HG3 0.02 0.05 0.10 -0.04 2.03 2.15 1upgA1 PRO 67 HD2 0.02 0.14 0.21 -0.04 3.68 4.01 1upgA1 PRO 67 HD3 0.03 0.12 0.24 -0.04 3.65 4.00 1upgA1 GLN 68 H -0.03 0.14 -0.07 -0.55 8.47 7.97 1upgA1 GLN 68 HA -0.02 0.11 0.53 -0.75 4.36 4.24 1upgA1 GLN 68 HB2 -0.07 0.00 0.09 -0.04 2.15 2.13 1upgA1 GLN 68 HB3 -0.19 -0.01 0.06 -0.04 2.02 1.84 1upgA1 GLN 68 HG2 -0.11 0.04 -0.21 -0.04 2.40 2.07 1upgA1 GLN 68 HG3 -0.05 0.00 0.02 -0.04 2.39 2.31 1upgA1 GLN 68 HE21 -0.11 0.32 -0.09 -0.04 6.97 7.06 1upgA1 GLN 68 HE22 -0.09 -0.00 -0.26 -0.04 7.69 7.30 1upgA1 HIS 69 H -0.00 0.15 -0.22 -0.55 8.41 7.79 1upgA1 HIS 69 HA 0.02 0.12 0.49 -0.75 4.63 4.50 1upgA1 HIS 69 HB2 -0.11 0.05 0.06 -0.04 3.26 3.23 1upgA1 HIS 69 HB3 0.10 0.01 -0.05 -0.04 3.20 3.21 1upgA1 HIS 69 HD2 0.20 0.02 0.07 -0.04 6.97 7.22 1upgA1 HIS 69 HE1 0.16 0.05 0.08 -0.04 7.75 8.00 1upgA1 ILE 70 H 0.05 0.59 -0.19 -0.55 8.25 8.16 1upgA1 ILE 70 HA -0.09 0.01 0.35 -0.75 4.18 3.70 1upgA1 ILE 70 HB 0.01 0.06 0.07 -0.04 1.89 1.99 1upgA1 ILE 70 HG12 -0.01 -0.00 -0.00 -0.04 1.49 1.43 1upgA1 ILE 70 HG13 0.02 0.04 -0.02 -0.04 1.21 1.22 1upgA1 ILE 70 HG23 -0.02 -0.00 -0.14 -0.04 0.93 0.73 1upgA1 ILE 70 HD13 0.02 -0.04 -0.14 -0.04 0.88 0.68 1upgA1 ARG 71 H 0.02 0.53 -0.17 -0.55 8.46 8.29 1upgA1 ARG 71 HA -0.00 -0.01 0.51 -0.75 4.34 4.09 1upgA1 ARG 71 HB2 0.01 0.04 0.16 -0.04 1.90 2.07 1upgA1 ARG 71 HB3 0.04 0.16 0.13 -0.04 1.80 2.09 1upgA1 ARG 71 HG2 0.03 0.01 -0.12 -0.04 1.67 1.54 1upgA1 ARG 71 HG3 0.01 -0.04 0.05 -0.04 1.67 1.65 1upgA1 ARG 71 HD2 0.02 0.03 -0.02 -0.04 3.22 3.21 1upgA1 ARG 71 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1upgA1 TYR 72 H 0.16 0.43 -0.23 -0.55 8.29 8.10 1upgA1 TYR 72 HA 0.03 0.03 0.54 -0.75 4.56 4.40 1upgA1 TYR 72 HB2 0.08 0.02 -0.01 -0.04 3.06 3.11 1upgA1 TYR 72 HB3 0.09 0.12 0.20 -0.04 2.98 3.35 1upgA1 TYR 72 HD2 0.15 0.01 -0.01 -0.04 7.15 7.25 1upgA1 TYR 72 HE2 0.17 0.03 -0.03 -0.04 6.85 6.97 1upgA1 ILE 73 H -0.04 0.55 -0.05 -0.55 8.25 8.16 1upgA1 ILE 73 HA -0.40 0.04 0.41 -0.75 4.18 3.48 1upgA1 ILE 73 HB -0.13 0.05 0.20 -0.04 1.89 1.97 1upgA1 ILE 73 HG12 -0.08 0.00 0.03 -0.04 1.49 1.41 1upgA1 ILE 73 HG13 -0.19 0.12 0.05 -0.04 1.21 1.15 1upgA1 ILE 73 HG23 -0.08 -0.01 -0.10 -0.04 0.93 0.69 1upgA1 ILE 73 HD13 -0.31 -0.04 -0.05 -0.04 0.88 0.44 1upgA1 GLU 74 H -0.09 0.59 -0.16 -0.55 8.60 8.40 1upgA1 GLU 74 HA -0.06 -0.01 0.37 -0.75 4.29 3.83 1upgA1 GLU 74 HB2 -0.04 0.09 0.18 -0.04 2.09 2.28 1upgA1 GLU 74 HB3 -0.04 -0.04 0.03 -0.04 1.99 1.91 1upgA1 GLU 74 HG2 -0.03 -0.04 0.03 -0.04 2.34 2.25 1upgA1 GLU 74 HG3 -0.04 0.09 0.06 -0.04 2.34 2.41 1upgA1 ALA 75 H -0.10 0.49 -0.16 -0.55 8.40 8.08 1upgA1 ALA 75 HA -0.07 -0.03 0.46 -0.75 4.34 3.96 1upgA1 ALA 75 HB3 -0.05 0.02 0.10 -0.04 1.41 1.44 1upgA1 SER 76 H -0.32 0.54 -0.15 -0.55 8.46 7.98 1upgA1 SER 76 HA -0.23 0.06 0.57 -0.75 4.49 4.14 1upgA1 SER 76 HB2 -0.26 0.06 0.14 -0.04 3.95 3.85 1upgA1 SER 76 HB3 -0.14 -0.05 0.07 -0.04 3.93 3.76 1upgA1 ILE 77 H -0.09 0.48 -0.05 -0.55 8.25 8.04 1upgA1 ILE 77 HA 0.08 -0.00 0.41 -0.75 4.18 3.91 1upgA1 ILE 77 HB -0.04 0.10 0.17 -0.04 1.89 2.09 1upgA1 ILE 77 HG12 0.01 -0.05 0.03 -0.04 1.49 1.43 1upgA1 ILE 77 HG13 -0.03 0.15 0.07 -0.04 1.21 1.36 1upgA1 ILE 77 HG23 -0.00 -0.03 -0.10 -0.04 0.93 0.75 1upgA1 ILE 77 HD13 -0.03 -0.04 -0.07 -0.04 0.88 0.70 1upgA1 GLU 78 H -0.06 0.42 -0.30 -0.55 8.60 8.11 1upgA1 GLU 78 HA -0.02 -0.06 0.19 -0.75 4.29 3.65 1upgA1 GLU 78 HB2 -0.03 -0.03 0.09 -0.04 2.09 2.09 1upgA1 GLU 78 HB3 -0.05 0.17 0.19 -0.04 1.99 2.26 1upgA1 GLU 78 HG2 -0.03 -0.00 0.11 -0.04 2.34 2.39 1upgA1 GLU 78 HG3 -0.02 -0.06 0.08 -0.04 2.34 2.29 1upgA1 HIS 80 HA 0.03 -0.11 0.34 -0.75 4.63 4.14 1upgA1 HIS 80 HB2 -0.02 0.04 0.11 -0.04 3.26 3.36 1upgA1 HIS 80 HB3 -0.01 -0.09 -0.01 -0.04 3.20 3.05 1upgA1 HIS 80 HD2 -0.04 -0.05 -0.16 -0.04 6.97 6.68 1upgA1 HIS 80 HE1 0.01 -0.04 0.02 -0.04 7.75 7.69 1upgA1 ALA 81 H 0.06 0.75 -0.51 -0.55 8.40 8.15 1upgA1 ALA 81 HA 0.02 -0.05 0.47 -0.75 4.34 4.03 1upgA1 ALA 81 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 1upgA1 GLN 82 H 0.02 0.63 0.24 -0.55 8.47 8.82 1upgA1 GLN 82 HA -0.01 -0.05 0.31 -0.75 4.36 3.86 1upgA1 GLN 82 HB2 0.02 0.03 0.12 -0.04 2.15 2.28 1upgA1 GLN 82 HB3 0.08 0.12 0.06 -0.04 2.02 2.23 1upgA1 GLN 82 HG2 0.09 -0.02 -0.01 -0.04 2.40 2.41 1upgA1 GLN 82 HG3 0.04 -0.06 0.12 -0.04 2.39 2.45 1upgA1 GLN 82 HE21 -0.02 -0.03 0.08 -0.04 6.97 6.96 1upgA1 GLN 82 HE22 0.00 0.17 0.17 -0.04 7.69 8.00 1upgA1 SER 84 HA -0.04 -0.13 0.35 -0.75 4.49 3.93 1upgA1 SER 84 HB2 -0.00 0.06 0.14 -0.04 3.95 4.11 1upgA1 SER 84 HB3 -0.01 0.20 0.13 -0.04 3.93 4.21 1upgA1 ALA 85 H -0.05 0.55 -0.79 -0.55 8.40 7.57 1upgA1 ALA 85 HA -0.06 -0.04 0.54 -0.75 4.34 4.02 1upgA1 ALA 85 HB3 -0.05 0.04 0.12 -0.04 1.41 1.47 1upgA1 LEU 86 H -0.14 0.71 0.41 -0.55 8.37 8.81 1upgA1 LEU 86 HA -0.30 0.02 0.38 -0.75 4.35 3.69 1upgA1 LEU 86 HB2 -0.19 0.10 0.10 -0.04 1.64 1.61 1upgA1 LEU 86 HB3 -0.28 0.01 0.02 -0.04 1.64 1.34 1upgA1 LEU 86 HG -0.78 -0.03 -0.20 -0.04 1.64 0.58 1upgA1 LEU 86 HD13 -0.30 -0.03 0.00 -0.04 0.93 0.56 1upgA1 LEU 86 HD23 -0.15 0.02 -0.10 -0.04 0.89 0.62 1upgA1 ASN 87 H -0.19 0.22 -0.19 -0.55 8.53 7.82 1upgA1 ASN 87 HA -0.15 0.05 0.52 -0.75 4.76 4.42 1upgA1 ASN 87 HB2 -0.06 0.10 0.11 -0.04 2.88 2.99 1upgA1 ASN 87 HB3 -0.01 -0.03 -0.04 -0.04 2.79 2.68 1upgA1 ASN 87 HD21 0.13 0.01 -0.00 -0.04 7.03 7.12 1upgA1 ASN 87 HD22 0.18 -0.04 0.07 -0.04 7.74 7.91 1upgA1 THR 88 H -0.11 0.49 -0.34 -0.55 8.28 7.77 1upgA1 THR 88 HA -0.04 -0.01 0.53 -0.75 4.39 4.12 1upgA1 THR 88 HB -0.07 0.24 0.24 -0.04 4.32 4.69 1upgA1 THR 88 HG23 -0.04 0.03 -0.05 -0.04 1.22 1.12 1upgA1 LEU 89 H -0.18 0.55 -0.06 -0.55 8.37 8.14 1upgA1 LEU 89 HA -0.09 -0.01 0.34 -0.75 4.35 3.84 1upgA1 LEU 89 HB2 -0.28 0.18 0.26 -0.04 1.64 1.76 1upgA1 LEU 89 HB3 -0.14 -0.04 0.09 -0.04 1.64 1.51 1upgA1 LEU 89 HG -0.11 0.13 0.07 -0.04 1.64 1.68 1upgA1 LEU 89 HD13 -0.11 -0.02 -0.07 -0.04 0.93 0.69 1upgA1 LEU 89 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.76 1upgA1 TYR 90 H -0.20 0.41 -0.31 -0.55 8.29 7.64 1upgA1 TYR 90 HA -0.13 0.12 0.26 -0.75 4.56 4.06 1upgA1 TYR 90 HB2 -0.04 0.20 0.12 -0.04 3.06 3.30 1upgA1 TYR 90 HB3 -0.04 -0.08 -0.15 -0.04 2.98 2.67 1upgA1 TYR 90 HD2 -0.07 0.04 -0.00 -0.04 7.15 7.07 1upgA1 TYR 90 HE2 -0.05 -0.01 -0.03 -0.04 6.85 6.71 1upgA1 SER 91 H 0.05 0.41 -0.16 -0.55 8.46 8.21 1upgA1 SER 91 HA 0.03 0.02 0.45 -0.75 4.49 4.23 1upgA1 SER 91 HB2 0.00 0.08 0.15 -0.04 3.95 4.14 1upgA1 SER 91 HB3 0.01 -0.04 0.01 -0.04 3.93 3.88 1upgA1 ILE 92 H -0.02 0.46 -0.16 -0.55 8.25 7.98 1upgA1 ILE 92 HA -0.01 0.03 0.42 -0.75 4.18 3.86 1upgA1 ILE 92 HB -0.04 0.04 0.12 -0.04 1.89 1.96 1upgA1 ILE 92 HG12 -0.02 -0.07 -0.06 -0.04 1.49 1.31 1upgA1 ILE 92 HG13 -0.02 0.18 0.01 -0.04 1.21 1.33 1upgA1 ILE 92 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.70 1upgA1 ILE 92 HD13 -0.03 -0.03 -0.24 -0.04 0.88 0.54 1upgA1 LEU 93 H -0.07 0.75 0.06 -0.55 8.37 8.56 1upgA1 LEU 93 HA -0.11 -0.00 0.56 -0.75 4.35 4.05 1upgA1 LEU 93 HB2 -0.21 -0.06 0.09 -0.04 1.64 1.42 1upgA1 LEU 93 HB3 -0.27 0.15 0.21 -0.04 1.64 1.68 1upgA1 LEU 93 HG -1.71 -0.05 -0.10 -0.04 1.64 -0.25 1upgA1 LEU 93 HD13 -0.25 -0.03 0.01 -0.04 0.93 0.62 1upgA1 LEU 93 HD23 -0.55 0.04 -0.00 -0.04 0.89 0.33 1upgA1 GLY 94 H -0.04 0.60 -0.25 -0.55 8.43 8.20 1upgA1 GLY 94 HA2 0.05 0.04 0.29 -0.51 4.01 3.88 1upgA1 GLY 94 HA3 0.11 0.08 0.73 -0.51 4.01 4.42 1upgA1 PHE 95 H -0.17 0.25 -0.03 -0.55 8.34 7.84 1upgA1 PHE 95 HA -0.05 0.05 0.55 -0.75 4.62 4.41 1upgA1 PHE 95 HB2 -0.04 0.00 -0.06 -0.04 3.15 3.02 1upgA1 PHE 95 HB3 -0.01 0.13 -0.33 -0.04 3.06 2.80 1upgA1 PHE 95 HD2 -0.01 0.06 -0.58 -0.04 7.28 6.72 1upgA1 PHE 95 HE2 0.01 -0.03 -0.08 -0.04 7.38 7.24 1upgA1 PHE 95 HZ 0.01 -0.05 -0.04 -0.04 7.32 7.20 1upgA1 ILE 96 H 0.01 0.15 0.09 -0.55 8.25 7.95 1upgA1 ILE 96 HA -0.28 0.16 0.74 -0.75 4.18 4.04 1upgA1 ILE 96 HB -0.16 -0.05 0.11 -0.04 1.89 1.75 1upgA1 ILE 96 HG12 -1.70 0.04 -0.03 -0.04 1.49 -0.23 1upgA1 ILE 96 HG13 -0.48 -0.08 -0.08 -0.04 1.21 0.53 1upgA1 ILE 96 HG23 -0.24 0.05 -0.09 -0.04 0.93 0.61 1upgA1 ILE 96 HD13 -0.27 -0.00 -0.02 -0.04 0.88 0.55 1upgA1 PRO 97 HA 0.35 0.01 0.32 -0.51 4.44 4.61 1upgA1 PRO 97 HB2 0.14 0.09 -0.13 -0.04 2.28 2.34 1upgA1 PRO 97 HB3 0.28 -0.01 0.03 -0.04 2.02 2.28 1upgA1 PRO 97 HG2 0.11 0.03 -0.08 -0.04 2.03 2.05 1upgA1 PRO 97 HG3 0.05 0.04 0.00 -0.04 2.03 2.09 1upgA1 PRO 97 HD2 0.12 0.07 0.19 -0.04 3.68 4.02 1upgA1 PRO 97 HD3 -0.03 0.35 0.15 -0.04 3.65 4.09 1upgA1 LYS 98 H 0.08 0.07 0.12 -0.55 8.42 8.14 1upgA1 LYS 98 HA 0.03 0.10 0.55 -0.75 4.32 4.25 1upgA1 LYS 98 HB2 0.01 0.02 0.11 -0.04 1.87 1.97 1upgA1 LYS 98 HB3 0.03 -0.04 0.17 -0.04 1.79 1.91 1upgA1 LYS 98 HG2 0.02 -0.02 -0.34 -0.04 1.46 1.08 1upgA1 LYS 98 HG3 0.01 0.04 -0.04 -0.04 1.46 1.43 1upgA1 LYS 98 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 1upgA1 LYS 98 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.59 1upgA1 LYS 98 HE2 0.01 -0.02 -0.09 -0.04 2.99 2.84 1upgA1 LYS 98 HE3 0.01 0.03 -0.07 -0.04 2.99 2.91 1upgA1 VAL 99 H 0.03 0.26 0.14 -0.55 8.24 8.12 1upgA1 VAL 99 HA 0.04 0.07 0.75 -0.75 4.13 4.23 1upgA1 VAL 99 HB 0.05 -0.01 0.01 -0.04 2.12 2.13 1upgA1 VAL 99 HG13 0.04 0.04 -0.14 -0.04 0.97 0.87 1upgA1 VAL 99 HG23 0.06 0.02 -0.30 -0.04 0.95 0.70 1upgA1 VAL 100 H 0.02 0.11 0.06 -0.55 8.24 7.88 1upgA1 VAL 100 HA 0.02 0.02 0.50 -0.75 4.13 3.91 1upgA1 VAL 100 HB 0.02 -0.03 0.11 -0.04 2.12 2.17 1upgA1 VAL 100 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 1upgA1 VAL 100 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.90 1upgA1 VAL 101 H 0.02 0.09 0.09 -0.55 8.24 7.90 1upgA1 VAL 101 HA 0.02 0.12 0.62 -0.75 4.13 4.13 1upgA1 VAL 101 HB 0.02 -0.10 0.10 -0.04 2.12 2.09 1upgA1 VAL 101 HG13 0.02 0.00 0.03 -0.04 0.97 0.98 1upgA1 VAL 101 HG23 0.03 0.01 -0.07 -0.04 0.95 0.87