============================================================================= 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. PHE 4 1.000 57.396 -32.247 -68.522 -99.200 -91.000 TRP 15 1.040 54.449 -13.174 -77.425 -99.200 -91.000 TRP6 15 1.020 53.966 -11.458 -75.914 -99.200 -91.000 TYR 16 0.840 49.350 -19.089 -78.389 -99.200 -91.000 HIS 40 0.900 47.003 -23.122 -75.124 -99.200 -91.000 TYR 44 0.840 53.060 -32.619 -63.484 -99.200 -91.000 HIS 47 0.900 52.479 -28.259 -60.955 -99.200 -91.000 TYR 53 0.840 53.624 -13.564 -72.692 -99.200 -91.000 TYR 74 0.840 28.642 -6.731 -65.814 -99.200 -91.000 TYR 75 0.840 24.632 -7.054 -57.912 -99.200 -91.000 HIS 76 0.900 33.786 -2.450 -56.431 -99.200 -91.000 HIS 77 0.900 29.867 -2.826 -50.103 -99.200 -91.000 HIS 80 0.900 35.438 3.117 -48.485 -99.200 -91.000 PHE 89 1.000 28.469 -5.467 -72.972 -99.200 -91.000 PHE 119 1.000 43.291 -11.606 -62.659 -99.200 -91.000 TYR 125 0.840 45.891 -3.599 -75.698 -99.200 -91.000 HIS 130 0.900 46.273 -6.386 -83.850 -99.200 -91.000 HIS 132 0.900 49.480 -6.068 -78.498 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wwqJ1 MET 1 HA 0.01 -0.04 0.19 -0.75 4.52 3.92 2wwqJ1 MET 1 HB2 0.00 -0.00 0.07 -0.04 2.15 2.17 2wwqJ1 MET 1 HB3 0.00 -0.17 0.13 -0.04 2.03 1.95 2wwqJ1 MET 1 HG2 0.00 -0.03 -0.02 -0.04 2.63 2.54 2wwqJ1 MET 1 HG3 0.00 0.02 -0.17 -0.04 2.56 2.37 2wwqJ1 MET 1 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 2wwqJ1 LYS 2 H 0.00 0.04 0.09 -0.55 8.42 7.99 2wwqJ1 LYS 2 HA -0.01 0.01 0.49 -0.75 4.32 4.06 2wwqJ1 LYS 2 HB2 -0.01 -0.00 0.01 -0.04 1.87 1.83 2wwqJ1 LYS 2 HB3 -0.02 0.01 0.08 -0.04 1.79 1.82 2wwqJ1 LYS 2 HG2 -0.00 -0.02 0.10 -0.04 1.46 1.49 2wwqJ1 LYS 2 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.43 2wwqJ1 LYS 2 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.64 2wwqJ1 LYS 2 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.62 2wwqJ1 LYS 2 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 2wwqJ1 LYS 2 HE3 -0.02 0.03 0.04 -0.04 2.99 2.99 2wwqJ1 THR 3 H -0.05 0.12 0.18 -0.55 8.28 7.98 2wwqJ1 THR 3 HA 0.02 0.19 1.03 -0.75 4.39 4.87 2wwqJ1 THR 3 HB 0.06 0.02 0.14 -0.04 4.32 4.50 2wwqJ1 THR 3 HG23 0.06 0.04 -0.21 -0.04 1.22 1.08 2wwqJ1 PHE 4 H 0.14 0.13 0.14 -0.55 8.34 8.20 2wwqJ1 PHE 4 HA -0.16 0.01 0.69 -0.75 4.62 4.41 2wwqJ1 PHE 4 HB2 -0.06 -0.01 0.13 -0.04 3.15 3.17 2wwqJ1 PHE 4 HB3 -0.05 0.02 0.09 -0.04 3.06 3.07 2wwqJ1 PHE 4 HD2 -0.02 -0.01 -0.08 -0.04 7.28 7.14 2wwqJ1 PHE 4 HE2 0.01 -0.10 -0.16 -0.04 7.38 7.09 2wwqJ1 PHE 4 HZ -0.00 -0.05 -0.03 -0.04 7.32 7.19 2wwqJ1 THR 5 H -1.13 0.23 0.20 -0.55 8.28 7.04 2wwqJ1 THR 5 HA -1.74 0.15 0.87 -0.75 4.39 2.92 2wwqJ1 THR 5 HB -0.60 0.04 -0.11 -0.04 4.32 3.62 2wwqJ1 THR 5 HG23 -0.32 -0.00 -0.08 -0.04 1.22 0.78 2wwqJ1 ALA 6 H 0.05 0.11 0.15 -0.55 8.40 8.16 2wwqJ1 ALA 6 HA -0.18 0.20 0.84 -0.75 4.34 4.45 2wwqJ1 ALA 6 HB3 0.16 0.00 0.08 -0.04 1.41 1.61 2wwqJ1 LYS 7 H 0.00 0.47 0.27 -0.55 8.42 8.61 2wwqJ1 LYS 7 HA -0.03 0.18 0.54 -0.75 4.32 4.26 2wwqJ1 LYS 7 HB2 0.00 -0.12 -0.03 -0.04 1.87 1.68 2wwqJ1 LYS 7 HB3 -0.02 0.02 0.13 -0.04 1.79 1.89 2wwqJ1 LYS 7 HG2 -0.06 0.15 -0.04 -0.04 1.46 1.46 2wwqJ1 LYS 7 HG3 -0.09 0.03 -0.50 -0.04 1.46 0.85 2wwqJ1 LYS 7 HD2 -0.00 -0.03 -0.08 -0.04 1.69 1.53 2wwqJ1 LYS 7 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.59 2wwqJ1 LYS 7 HE2 -0.05 0.04 -0.08 -0.04 2.99 2.86 2wwqJ1 LYS 7 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2wwqJ1 PRO 8 HA -0.02 0.19 0.16 -0.51 4.44 4.26 2wwqJ1 PRO 8 HB2 -0.02 0.07 0.14 -0.04 2.28 2.43 2wwqJ1 PRO 8 HB3 -0.03 0.00 0.08 -0.04 2.02 2.02 2wwqJ1 PRO 8 HG2 -0.01 0.07 0.03 -0.04 2.03 2.07 2wwqJ1 PRO 8 HG3 -0.02 0.05 0.08 -0.04 2.03 2.09 2wwqJ1 PRO 8 HD2 -0.02 0.12 0.24 -0.04 3.68 3.98 2wwqJ1 PRO 8 HD3 -0.03 0.16 0.19 -0.04 3.65 3.93 2wwqJ1 GLU 9 H 0.00 0.03 -0.26 -0.55 8.60 7.82 2wwqJ1 GLU 9 HA 0.01 0.18 0.60 -0.75 4.29 4.32 2wwqJ1 GLU 9 HB2 0.01 0.04 0.07 -0.04 2.09 2.17 2wwqJ1 GLU 9 HB3 0.01 0.02 0.05 -0.04 1.99 2.02 2wwqJ1 GLU 9 HG2 -0.00 -0.07 0.04 -0.04 2.34 2.26 2wwqJ1 GLU 9 HG3 0.01 0.03 -0.14 -0.04 2.34 2.20 2wwqJ1 THR 10 H 0.03 0.25 -0.40 -0.55 8.28 7.60 2wwqJ1 THR 10 HA 0.06 0.22 0.68 -0.75 4.39 4.59 2wwqJ1 THR 10 HB 0.22 0.05 0.12 -0.04 4.32 4.67 2wwqJ1 THR 10 HG23 0.07 -0.01 -0.13 -0.04 1.22 1.11 2wwqJ1 VAL 11 H 0.02 0.12 -0.12 -0.55 8.24 7.72 2wwqJ1 VAL 11 HA 0.03 0.18 0.83 -0.75 4.13 4.42 2wwqJ1 VAL 11 HB -0.01 -0.04 0.10 -0.04 2.12 2.14 2wwqJ1 VAL 11 HG13 -0.02 0.00 -0.31 -0.04 0.97 0.60 2wwqJ1 VAL 11 HG23 0.06 0.01 -0.04 -0.04 0.95 0.95 2wwqJ1 LYS 12 H 0.00 0.21 -0.06 -0.55 8.42 8.02 2wwqJ1 LYS 12 HA -0.01 0.11 0.68 -0.75 4.32 4.34 2wwqJ1 LYS 12 HB2 0.01 -0.01 0.02 -0.04 1.87 1.84 2wwqJ1 LYS 12 HB3 -0.01 -0.01 0.11 -0.04 1.79 1.85 2wwqJ1 LYS 12 HG2 -0.01 0.23 -0.34 -0.04 1.46 1.30 2wwqJ1 LYS 12 HG3 0.01 -0.03 -0.02 -0.04 1.46 1.38 2wwqJ1 LYS 12 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.60 2wwqJ1 LYS 12 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.59 2wwqJ1 LYS 12 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.96 2wwqJ1 LYS 12 HE3 0.04 -0.05 -0.02 -0.04 2.99 2.92 2wwqJ1 ARG 13 H -0.08 0.15 0.12 -0.55 8.46 8.10 2wwqJ1 ARG 13 HA -0.23 0.08 0.40 -0.75 4.34 3.83 2wwqJ1 ARG 13 HB2 -0.20 0.02 0.09 -0.04 1.90 1.77 2wwqJ1 ARG 13 HB3 -0.78 -0.07 0.12 -0.04 1.80 1.03 2wwqJ1 ARG 13 HG2 -0.12 0.12 0.13 -0.04 1.67 1.75 2wwqJ1 ARG 13 HG3 -0.18 -0.01 0.07 -0.04 1.67 1.51 2wwqJ1 ARG 13 HD2 -0.29 -0.12 0.01 -0.04 3.22 2.78 2wwqJ1 ARG 13 HD3 -0.24 0.04 -0.11 -0.04 3.22 2.87 2wwqJ1 ASP 14 H -0.47 0.12 0.26 -0.55 8.40 7.76 2wwqJ1 ASP 14 HA -0.24 0.16 0.79 -0.75 4.63 4.58 2wwqJ1 ASP 14 HB2 -0.24 0.02 0.01 -0.04 2.71 2.46 2wwqJ1 ASP 14 HB3 -0.77 0.04 0.02 -0.04 2.70 1.94 2wwqJ1 TRP 15 H -0.15 0.24 0.21 -0.55 7.97 7.72 2wwqJ1 TRP 15 HA 0.01 0.15 0.89 -0.75 4.62 4.91 2wwqJ1 TRP 15 HB2 -0.10 0.09 0.10 -0.04 3.23 3.28 2wwqJ1 TRP 15 HB3 -0.07 -0.05 -0.11 -0.04 3.23 2.97 2wwqJ1 TRP 15 HD1 -0.03 -0.04 0.03 -0.04 7.22 7.13 2wwqJ1 TRP 15 HE1 0.01 -0.07 -0.05 -0.04 10.20 10.04 2wwqJ1 TRP 15 HE3 -0.09 -0.00 -0.07 -0.04 7.59 7.39 2wwqJ1 TRP 15 HZ2 -0.27 -0.05 -0.03 -0.04 7.44 7.05 2wwqJ1 TRP 15 HZ3 -0.34 0.03 -0.01 -0.04 7.13 6.77 2wwqJ1 TRP 15 HH2 -0.51 -0.03 -0.01 -0.04 7.19 6.58 2wwqJ1 TYR 16 H 0.25 0.32 0.03 -0.55 8.29 8.34 2wwqJ1 TYR 16 HA 0.13 0.38 0.98 -0.75 4.56 5.30 2wwqJ1 TYR 16 HB2 0.05 0.02 0.05 -0.04 3.06 3.14 2wwqJ1 TYR 16 HB3 0.06 -0.06 0.08 -0.04 2.98 3.02 2wwqJ1 TYR 16 HD2 0.05 0.21 -0.06 -0.04 7.15 7.31 2wwqJ1 TYR 16 HE2 0.13 -0.01 -0.07 -0.04 6.85 6.87 2wwqJ1 VAL 17 H 0.22 0.33 0.07 -0.55 8.24 8.31 2wwqJ1 VAL 17 HA 0.19 0.16 0.88 -0.75 4.13 4.60 2wwqJ1 VAL 17 HB 0.12 0.05 -0.23 -0.04 2.12 2.02 2wwqJ1 VAL 17 HG13 0.07 -0.02 -0.26 -0.04 0.97 0.72 2wwqJ1 VAL 17 HG23 0.20 0.02 -0.19 -0.04 0.95 0.95 2wwqJ1 VAL 18 H 0.14 0.95 0.30 -0.55 8.24 9.08 2wwqJ1 VAL 18 HA 0.07 0.22 0.65 -0.75 4.13 4.32 2wwqJ1 VAL 18 HB 0.05 -0.00 -0.17 -0.04 2.12 1.96 2wwqJ1 VAL 18 HG13 0.08 0.03 -0.19 -0.04 0.97 0.85 2wwqJ1 VAL 18 HG23 0.03 0.01 0.03 -0.04 0.95 0.98 2wwqJ1 ASP 19 H 0.06 0.30 0.30 -0.55 8.40 8.51 2wwqJ1 ASP 19 HA 0.07 0.02 0.53 -0.75 4.63 4.50 2wwqJ1 ASP 19 HB2 0.05 0.12 0.26 -0.04 2.71 3.10 2wwqJ1 ASP 19 HB3 0.04 0.10 0.19 -0.04 2.70 2.98 2wwqJ1 ALA 20 H 0.05 -0.21 0.28 -0.55 8.40 7.97 2wwqJ1 ALA 20 HA 0.05 0.15 0.10 -0.75 4.34 3.89 2wwqJ1 ALA 20 HB3 0.06 -0.01 -0.03 -0.04 1.41 1.39 2wwqJ1 THR 21 H 0.04 -0.11 0.24 -0.55 8.28 7.90 2wwqJ1 THR 21 HA 0.04 0.25 0.37 -0.75 4.39 4.30 2wwqJ1 THR 21 HB 0.03 -0.02 0.14 -0.04 4.32 4.42 2wwqJ1 THR 21 HG23 0.03 0.03 -0.04 -0.04 1.22 1.19 2wwqJ1 GLY 22 H 0.03 -0.05 0.12 -0.55 8.43 7.98 2wwqJ1 GLY 22 HA2 0.02 0.14 0.55 -0.51 4.01 4.21 2wwqJ1 GLY 22 HA3 0.02 0.01 0.30 -0.51 4.01 3.83 2wwqJ1 LYS 23 H 0.03 -0.17 -0.61 -0.55 8.42 7.12 2wwqJ1 LYS 23 HA 0.02 0.16 0.37 -0.75 4.32 4.11 2wwqJ1 LYS 23 HB2 0.04 0.02 -0.28 -0.04 1.87 1.61 2wwqJ1 LYS 23 HB3 0.03 0.03 -0.13 -0.04 1.79 1.68 2wwqJ1 LYS 23 HG2 0.03 -0.28 -0.16 -0.04 1.46 1.01 2wwqJ1 LYS 23 HG3 0.04 0.12 -0.35 -0.04 1.46 1.23 2wwqJ1 LYS 23 HD2 0.02 0.09 -0.04 -0.04 1.69 1.71 2wwqJ1 LYS 23 HD3 0.02 0.01 -0.15 -0.04 1.68 1.52 2wwqJ1 LYS 23 HE2 0.03 -0.05 0.08 -0.04 2.99 3.00 2wwqJ1 LYS 23 HE3 0.02 0.01 0.03 -0.04 2.99 3.01 2wwqJ1 THR 24 H 0.02 0.38 0.06 -0.55 8.28 8.19 2wwqJ1 THR 24 HA 0.01 0.04 0.60 -0.75 4.39 4.28 2wwqJ1 THR 24 HB 0.01 0.01 0.03 -0.04 4.32 4.33 2wwqJ1 THR 24 HG23 -0.01 0.01 -0.04 -0.04 1.22 1.14 2wwqJ1 LEU 25 H 0.01 0.46 0.18 -0.55 8.37 8.46 2wwqJ1 LEU 25 HA 0.06 -0.06 0.48 -0.75 4.35 4.08 2wwqJ1 LEU 25 HB2 0.06 0.13 0.11 -0.04 1.64 1.90 2wwqJ1 LEU 25 HB3 0.00 0.03 0.21 -0.04 1.64 1.84 2wwqJ1 LEU 25 HG 0.09 -0.01 0.02 -0.04 1.64 1.69 2wwqJ1 LEU 25 HD13 0.12 -0.06 0.17 -0.04 0.93 1.12 2wwqJ1 LEU 25 HD23 0.23 0.01 0.05 -0.04 0.89 1.14 2wwqJ1 GLY 26 H 0.05 0.12 0.30 -0.55 8.43 8.36 2wwqJ1 GLY 26 HA2 0.04 0.04 0.37 -0.51 4.01 3.96 2wwqJ1 GLY 26 HA3 0.04 0.20 0.09 -0.51 4.01 3.83 2wwqJ1 ARG 27 H 0.03 0.28 -0.47 -0.55 8.46 7.75 2wwqJ1 ARG 27 HA 0.02 0.16 0.68 -0.75 4.34 4.44 2wwqJ1 ARG 27 HB2 0.01 0.07 -0.08 -0.04 1.90 1.86 2wwqJ1 ARG 27 HB3 0.01 0.00 0.11 -0.04 1.80 1.88 2wwqJ1 ARG 27 HG2 0.01 0.05 -0.08 -0.04 1.67 1.61 2wwqJ1 ARG 27 HG3 0.01 0.09 -0.11 -0.04 1.67 1.62 2wwqJ1 ARG 27 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.13 2wwqJ1 ARG 27 HD3 0.01 0.01 0.00 -0.04 3.22 3.20 2wwqJ1 LEU 28 H 0.03 -0.27 0.15 -0.55 8.37 7.74 2wwqJ1 LEU 28 HA 0.02 0.18 0.60 -0.75 4.35 4.40 2wwqJ1 LEU 28 HB2 0.04 0.04 -0.07 -0.04 1.64 1.60 2wwqJ1 LEU 28 HB3 0.04 -0.17 0.12 -0.04 1.64 1.59 2wwqJ1 LEU 28 HG 0.04 0.01 -0.15 -0.04 1.64 1.50 2wwqJ1 LEU 28 HD13 0.04 0.01 -0.01 -0.04 0.93 0.93 2wwqJ1 LEU 28 HD23 0.06 0.00 -0.06 -0.04 0.89 0.85 2wwqJ1 ALA 29 H 0.03 -0.17 0.05 -0.55 8.40 7.77 2wwqJ1 ALA 29 HA 0.03 0.15 0.42 -0.75 4.34 4.19 2wwqJ1 ALA 29 HB3 0.04 0.06 0.04 -0.04 1.41 1.50 2wwqJ1 THR 30 H 0.02 0.16 -0.49 -0.55 8.28 7.42 2wwqJ1 THR 30 HA 0.01 0.14 0.46 -0.75 4.39 4.25 2wwqJ1 THR 30 HB 0.01 0.03 0.09 -0.04 4.32 4.40 2wwqJ1 THR 30 HG23 0.02 0.06 0.06 -0.04 1.22 1.32 2wwqJ1 GLU 31 H 0.01 0.20 -0.80 -0.55 8.60 7.46 2wwqJ1 GLU 31 HA -0.02 0.18 0.51 -0.75 4.29 4.21 2wwqJ1 GLU 31 HB2 -0.00 0.14 0.07 -0.04 2.09 2.25 2wwqJ1 GLU 31 HB3 -0.03 -0.00 0.05 -0.04 1.99 1.97 2wwqJ1 GLU 31 HG2 -0.01 0.01 -0.06 -0.04 2.34 2.24 2wwqJ1 GLU 31 HG3 0.00 0.12 -0.04 -0.04 2.34 2.39 2wwqJ1 LEU 32 H 0.01 0.10 0.01 -0.55 8.37 7.93 2wwqJ1 LEU 32 HA -0.01 0.11 0.44 -0.75 4.35 4.13 2wwqJ1 LEU 32 HB2 0.03 0.02 0.23 -0.04 1.64 1.87 2wwqJ1 LEU 32 HB3 0.03 0.07 -0.01 -0.04 1.64 1.69 2wwqJ1 LEU 32 HG 0.03 0.06 -0.03 -0.04 1.64 1.66 2wwqJ1 LEU 32 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.90 2wwqJ1 LEU 32 HD23 0.05 0.01 -0.10 -0.04 0.89 0.81 2wwqJ1 ALA 33 H 0.01 0.64 0.13 -0.55 8.40 8.63 2wwqJ1 ALA 33 HA -0.00 0.08 0.35 -0.75 4.34 4.01 2wwqJ1 ALA 33 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2wwqJ1 ARG 34 H -0.02 0.11 -0.83 -0.55 8.46 7.17 2wwqJ1 ARG 34 HA -0.00 0.02 0.17 -0.75 4.34 3.78 2wwqJ1 ARG 34 HB2 -0.01 0.27 0.11 -0.04 1.90 2.23 2wwqJ1 ARG 34 HB3 -0.04 0.10 -0.00 -0.04 1.80 1.82 2wwqJ1 ARG 34 HG2 -0.01 -0.02 -0.05 -0.04 1.67 1.54 2wwqJ1 ARG 34 HG3 0.00 -0.04 -0.36 -0.04 1.67 1.23 2wwqJ1 ARG 34 HD2 0.01 0.05 -0.07 -0.04 3.22 3.18 2wwqJ1 ARG 34 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.12 2wwqJ1 ARG 35 H -0.09 0.31 -0.26 -0.55 8.46 7.88 2wwqJ1 ARG 35 HA -0.31 -0.04 0.48 -0.75 4.34 3.71 2wwqJ1 ARG 35 HB2 -0.20 0.09 0.21 -0.04 1.90 1.96 2wwqJ1 ARG 35 HB3 -0.36 0.14 -0.04 -0.04 1.80 1.51 2wwqJ1 ARG 35 HG2 -0.46 -0.05 0.02 -0.04 1.67 1.14 2wwqJ1 ARG 35 HG3 -1.51 -0.02 0.04 -0.04 1.67 0.14 2wwqJ1 ARG 35 HD2 -0.25 -0.09 -0.08 -0.04 3.22 2.76 2wwqJ1 ARG 35 HD3 -0.19 0.24 0.08 -0.04 3.22 3.31 2wwqJ1 LEU 36 H -0.04 0.48 -0.03 -0.55 8.37 8.24 2wwqJ1 LEU 36 HA -0.02 0.17 0.44 -0.75 4.35 4.19 2wwqJ1 LEU 36 HB2 -0.02 0.00 0.11 -0.04 1.64 1.70 2wwqJ1 LEU 36 HB3 -0.03 -0.06 -0.06 -0.04 1.64 1.45 2wwqJ1 LEU 36 HG -0.03 -0.12 0.03 -0.04 1.64 1.48 2wwqJ1 LEU 36 HD13 -0.00 0.04 -0.10 -0.04 0.93 0.83 2wwqJ1 LEU 36 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.76 2wwqJ1 ARG 37 H 0.01 0.15 -0.50 -0.55 8.46 7.57 2wwqJ1 ARG 37 HA -0.01 -0.02 0.34 -0.75 4.34 3.90 2wwqJ1 ARG 37 HB2 -0.00 0.27 0.11 -0.04 1.90 2.23 2wwqJ1 ARG 37 HB3 0.01 -0.05 -0.02 -0.04 1.80 1.70 2wwqJ1 ARG 37 HG2 -0.00 -0.04 -0.01 -0.04 1.67 1.58 2wwqJ1 ARG 37 HG3 -0.00 -0.03 0.03 -0.04 1.67 1.62 2wwqJ1 ARG 37 HD2 -0.02 -0.00 0.05 -0.04 3.22 3.21 2wwqJ1 ARG 37 HD3 -0.02 0.02 0.00 -0.04 3.22 3.18 2wwqJ1 GLY 38 H 0.10 0.23 -0.30 -0.55 8.43 7.92 2wwqJ1 GLY 38 HA2 0.15 0.11 0.29 -0.51 4.01 4.06 2wwqJ1 GLY 38 HA3 0.04 0.02 0.39 -0.51 4.01 3.96 2wwqJ1 LYS 39 H 0.07 0.33 -0.05 -0.55 8.42 8.22 2wwqJ1 LYS 39 HA 0.02 0.26 0.91 -0.75 4.32 4.76 2wwqJ1 LYS 39 HB2 0.02 0.01 0.06 -0.04 1.87 1.92 2wwqJ1 LYS 39 HB3 0.01 -0.04 0.18 -0.04 1.79 1.90 2wwqJ1 LYS 39 HG2 0.00 0.05 -0.07 -0.04 1.46 1.40 2wwqJ1 LYS 39 HG3 0.01 0.03 -0.15 -0.04 1.46 1.31 2wwqJ1 LYS 39 HD2 0.00 -0.04 0.02 -0.04 1.69 1.63 2wwqJ1 LYS 39 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2wwqJ1 LYS 39 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.95 2wwqJ1 LYS 39 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 2wwqJ1 HIS 40 H 0.23 0.14 -0.20 -0.55 8.41 8.02 2wwqJ1 HIS 40 HA -0.03 0.10 0.66 -0.75 4.63 4.61 2wwqJ1 HIS 40 HB2 -0.09 -0.06 0.12 -0.04 3.26 3.20 2wwqJ1 HIS 40 HB3 -0.06 -0.02 -0.03 -0.04 3.20 3.05 2wwqJ1 HIS 40 HD2 -0.22 -0.07 0.00 -0.04 6.97 6.64 2wwqJ1 HIS 40 HE1 0.04 0.15 -0.01 -0.04 7.75 7.89 2wwqJ1 LYS 41 H -0.09 0.42 -0.20 -0.55 8.42 8.00 2wwqJ1 LYS 41 HA -0.17 0.07 0.74 -0.75 4.32 4.21 2wwqJ1 LYS 41 HB2 -0.20 -0.10 0.10 -0.04 1.87 1.62 2wwqJ1 LYS 41 HB3 -0.69 0.05 -0.29 -0.04 1.79 0.81 2wwqJ1 LYS 41 HG2 -0.40 -0.08 -0.16 -0.04 1.46 0.78 2wwqJ1 LYS 41 HG3 -0.13 0.15 -0.36 -0.04 1.46 1.08 2wwqJ1 LYS 41 HD2 -0.11 -0.05 -0.05 -0.04 1.69 1.44 2wwqJ1 LYS 41 HD3 -0.14 0.01 -0.11 -0.04 1.68 1.40 2wwqJ1 LYS 41 HE2 -0.01 0.11 -0.04 -0.04 2.99 3.01 2wwqJ1 LYS 41 HE3 -0.02 -0.10 -0.13 -0.04 2.99 2.71 2wwqJ1 ALA 42 H -0.08 0.07 0.12 -0.55 8.40 7.97 2wwqJ1 ALA 42 HA -0.02 0.06 0.45 -0.75 4.34 4.08 2wwqJ1 ALA 42 HB3 -0.04 -0.00 0.10 -0.04 1.41 1.43 2wwqJ1 GLU 43 H 0.06 0.28 0.24 -0.55 8.60 8.64 2wwqJ1 GLU 43 HA 0.19 0.05 0.20 -0.75 4.29 3.98 2wwqJ1 GLU 43 HB2 0.13 -0.26 0.02 -0.04 2.09 1.94 2wwqJ1 GLU 43 HB3 0.05 0.16 -0.14 -0.04 1.99 2.02 2wwqJ1 GLU 43 HG2 0.02 0.27 -0.13 -0.04 2.34 2.46 2wwqJ1 GLU 43 HG3 0.06 0.12 -0.41 -0.04 2.34 2.07 2wwqJ1 TYR 44 H 0.31 0.08 -0.01 -0.55 8.29 8.12 2wwqJ1 TYR 44 HA 0.13 0.16 0.64 -0.75 4.56 4.73 2wwqJ1 TYR 44 HB2 -0.10 0.01 -0.24 -0.04 3.06 2.69 2wwqJ1 TYR 44 HB3 -0.04 -0.14 0.12 -0.04 2.98 2.89 2wwqJ1 TYR 44 HD2 -0.07 -0.10 0.08 -0.04 7.15 7.02 2wwqJ1 TYR 44 HE2 -0.44 -0.04 0.01 -0.04 6.85 6.35 2wwqJ1 THR 45 H 0.08 0.16 0.15 -0.55 8.28 8.12 2wwqJ1 THR 45 HA -0.09 0.25 0.66 -0.75 4.39 4.46 2wwqJ1 THR 45 HB -0.60 0.02 -0.37 -0.04 4.32 3.33 2wwqJ1 THR 45 HG23 -0.63 -0.04 -0.35 -0.04 1.22 0.16 2wwqJ1 PRO 46 HA 0.01 0.12 0.65 -0.51 4.44 4.71 2wwqJ1 PRO 46 HB2 -0.01 -0.06 0.06 -0.04 2.28 2.23 2wwqJ1 PRO 46 HB3 -0.01 0.19 0.19 -0.04 2.02 2.35 2wwqJ1 PRO 46 HG2 -0.03 -0.05 0.15 -0.04 2.03 2.05 2wwqJ1 PRO 46 HG3 -0.02 0.06 0.10 -0.04 2.03 2.14 2wwqJ1 PRO 46 HD2 -0.04 0.06 0.24 -0.04 3.68 3.89 2wwqJ1 PRO 46 HD3 -0.00 0.38 0.13 -0.04 3.65 4.12 2wwqJ1 HIS 47 H -0.05 -0.30 0.39 -0.55 8.41 7.91 2wwqJ1 HIS 47 HA -0.04 0.05 0.29 -0.75 4.63 4.17 2wwqJ1 HIS 47 HB2 -0.04 -0.04 0.13 -0.04 3.26 3.27 2wwqJ1 HIS 47 HB3 -0.10 0.15 -0.25 -0.04 3.20 2.95 2wwqJ1 HIS 47 HD2 0.04 -0.02 -0.04 -0.04 6.97 6.90 2wwqJ1 HIS 47 HE1 0.19 -0.16 0.04 -0.04 7.75 7.77 2wwqJ1 VAL 48 H -0.26 0.11 0.36 -0.55 8.24 7.90 2wwqJ1 VAL 48 HA -0.23 0.10 0.51 -0.75 4.13 3.76 2wwqJ1 VAL 48 HB -0.17 -0.11 0.15 -0.04 2.12 1.96 2wwqJ1 VAL 48 HG13 -0.43 0.02 -0.04 -0.04 0.97 0.48 2wwqJ1 VAL 48 HG23 -0.23 0.06 -0.14 -0.04 0.95 0.61 2wwqJ1 ASP 49 H -0.11 0.09 0.12 -0.55 8.40 7.96 2wwqJ1 ASP 49 HA -0.07 0.04 0.43 -0.75 4.63 4.27 2wwqJ1 ASP 49 HB2 -0.07 -0.01 0.15 -0.04 2.71 2.74 2wwqJ1 ASP 49 HB3 -0.06 0.01 0.11 -0.04 2.70 2.71 2wwqJ1 THR 50 H -0.05 0.15 0.16 -0.55 8.28 7.99 2wwqJ1 THR 50 HA -0.02 0.08 0.60 -0.75 4.39 4.30 2wwqJ1 THR 50 HB 0.02 0.05 -0.01 -0.04 4.32 4.34 2wwqJ1 THR 50 HG23 0.02 -0.02 -0.36 -0.04 1.22 0.82 2wwqJ1 GLY 51 H -0.08 -0.08 0.02 -0.55 8.43 7.74 2wwqJ1 GLY 51 HA2 -0.05 0.32 0.32 -0.51 4.01 4.09 2wwqJ1 GLY 51 HA3 -0.10 -0.13 0.35 -0.51 4.01 3.61 2wwqJ1 ASP 52 H -0.30 -0.05 0.03 -0.55 8.40 7.53 2wwqJ1 ASP 52 HA -0.51 -0.19 0.42 -0.75 4.63 3.59 2wwqJ1 ASP 52 HB2 0.18 0.23 0.16 -0.04 2.71 3.23 2wwqJ1 ASP 52 HB3 -0.07 -0.07 0.10 -0.04 2.70 2.62 2wwqJ1 TYR 53 H -1.28 -0.01 0.23 -0.55 8.29 6.67 2wwqJ1 TYR 53 HA -0.11 0.07 0.24 -0.75 4.56 4.00 2wwqJ1 TYR 53 HB2 -0.53 -0.10 0.13 -0.04 3.06 2.52 2wwqJ1 TYR 53 HB3 -0.13 0.10 0.18 -0.04 2.98 3.09 2wwqJ1 TYR 53 HD2 -1.26 0.10 -0.11 -0.04 7.15 5.85 2wwqJ1 TYR 53 HE2 -0.53 0.01 -0.09 -0.04 6.85 6.20 2wwqJ1 ILE 54 H 0.21 0.56 0.26 -0.55 8.25 8.72 2wwqJ1 ILE 54 HA 0.26 0.04 0.49 -0.75 4.18 4.21 2wwqJ1 ILE 54 HB 0.16 0.27 -0.15 -0.04 1.89 2.13 2wwqJ1 ILE 54 HG12 0.10 -0.07 -0.24 -0.04 1.49 1.24 2wwqJ1 ILE 54 HG13 0.15 -0.13 -0.13 -0.04 1.21 1.06 2wwqJ1 ILE 54 HG23 0.07 -0.02 -0.13 -0.04 0.93 0.82 2wwqJ1 ILE 54 HD13 -0.03 0.00 -0.09 -0.04 0.88 0.72 2wwqJ1 ILE 55 H 0.19 0.14 0.05 -0.55 8.25 8.08 2wwqJ1 ILE 55 HA 0.22 0.11 1.01 -0.75 4.18 4.77 2wwqJ1 ILE 55 HB 0.23 -0.00 0.21 -0.04 1.89 2.28 2wwqJ1 ILE 55 HG12 0.43 -0.02 -0.05 -0.04 1.49 1.80 2wwqJ1 ILE 55 HG13 0.28 0.06 -0.52 -0.04 1.21 1.00 2wwqJ1 ILE 55 HG23 0.40 -0.02 -0.15 -0.04 0.93 1.13 2wwqJ1 ILE 55 HD13 -0.03 0.01 -0.09 -0.04 0.88 0.73 2wwqJ1 VAL 56 H 0.15 0.31 0.22 -0.55 8.24 8.38 2wwqJ1 VAL 56 HA 0.12 0.21 0.79 -0.75 4.13 4.50 2wwqJ1 VAL 56 HB 0.09 -0.01 0.12 -0.04 2.12 2.28 2wwqJ1 VAL 56 HG13 0.08 -0.00 0.07 -0.04 0.97 1.07 2wwqJ1 VAL 56 HG23 0.10 0.08 -0.00 -0.04 0.95 1.09 2wwqJ1 LEU 57 H 0.10 0.08 -0.03 -0.55 8.37 7.96 2wwqJ1 LEU 57 HA 0.07 0.27 0.79 -0.75 4.35 4.73 2wwqJ1 LEU 57 HB2 0.06 -0.30 0.14 -0.04 1.64 1.50 2wwqJ1 LEU 57 HB3 0.04 -0.07 0.12 -0.04 1.64 1.68 2wwqJ1 LEU 57 HG 0.12 0.40 0.06 -0.04 1.64 2.17 2wwqJ1 LEU 57 HD13 0.09 -0.09 0.02 -0.04 0.93 0.91 2wwqJ1 LEU 57 HD23 0.21 0.06 -0.12 -0.04 0.89 1.00 2wwqJ1 ASN 58 H 0.04 -0.07 -0.04 -0.55 8.53 7.92 2wwqJ1 ASN 58 HA 0.04 0.16 0.72 -0.75 4.76 4.92 2wwqJ1 ASN 58 HB2 0.04 -0.42 0.23 -0.04 2.88 2.68 2wwqJ1 ASN 58 HB3 0.02 0.03 0.02 -0.04 2.79 2.83 2wwqJ1 ASN 58 HD21 0.05 0.31 -0.64 -0.04 7.03 6.72 2wwqJ1 ASN 58 HD22 0.06 -0.28 -0.32 -0.04 7.74 7.16 2wwqJ1 ALA 59 H 0.04 -0.84 0.37 -0.55 8.40 7.42 2wwqJ1 ALA 59 HA 0.05 0.14 0.53 -0.75 4.34 4.31 2wwqJ1 ALA 59 HB3 0.00 0.09 -0.21 -0.04 1.41 1.25 2wwqJ1 ASP 60 H 0.04 -0.49 0.29 -0.55 8.40 7.69 2wwqJ1 ASP 60 HA 0.02 0.28 0.71 -0.75 4.63 4.89 2wwqJ1 ASP 60 HB2 0.03 -0.09 0.11 -0.04 2.71 2.71 2wwqJ1 ASP 60 HB3 0.03 0.11 0.07 -0.04 2.70 2.87 2wwqJ1 LYS 61 H 0.07 -0.11 -0.03 -0.55 8.42 7.79 2wwqJ1 LYS 61 HA 0.08 0.31 0.70 -0.75 4.32 4.66 2wwqJ1 LYS 61 HB2 0.05 -0.06 0.04 -0.04 1.87 1.85 2wwqJ1 LYS 61 HB3 0.04 0.09 0.16 -0.04 1.79 2.04 2wwqJ1 LYS 61 HG2 0.04 0.11 -0.14 -0.04 1.46 1.44 2wwqJ1 LYS 61 HG3 0.04 -0.19 -0.04 -0.04 1.46 1.23 2wwqJ1 LYS 61 HD2 0.03 0.07 0.02 -0.04 1.69 1.76 2wwqJ1 LYS 61 HD3 0.02 0.04 -0.01 -0.04 1.68 1.70 2wwqJ1 LYS 61 HE2 0.02 -0.06 0.01 -0.04 2.99 2.92 2wwqJ1 LYS 61 HE3 0.03 -0.07 -0.00 -0.04 2.99 2.90 2wwqJ1 VAL 62 H 0.16 0.03 -0.43 -0.55 8.24 7.44 2wwqJ1 VAL 62 HA 0.07 0.41 0.52 -0.75 4.13 4.37 2wwqJ1 VAL 62 HB 0.21 0.01 -0.04 -0.04 2.12 2.26 2wwqJ1 VAL 62 HG13 0.09 0.02 -0.24 -0.04 0.97 0.80 2wwqJ1 VAL 62 HG23 0.08 -0.03 -0.12 -0.04 0.95 0.84 2wwqJ1 ALA 63 H 0.02 0.43 0.27 -0.55 8.40 8.57 2wwqJ1 ALA 63 HA -0.05 0.07 0.31 -0.75 4.34 3.92 2wwqJ1 ALA 63 HB3 -0.03 -0.03 0.11 -0.04 1.41 1.42 2wwqJ1 VAL 64 H -0.18 0.11 0.25 -0.55 8.24 7.87 2wwqJ1 VAL 64 HA -0.20 0.12 0.65 -0.75 4.13 3.95 2wwqJ1 VAL 64 HB -0.87 0.14 -0.28 -0.04 2.12 1.06 2wwqJ1 VAL 64 HG13 -0.60 -0.02 -0.15 -0.04 0.97 0.16 2wwqJ1 VAL 64 HG23 -0.48 -0.02 0.03 -0.04 0.95 0.44 2wwqJ1 THR 65 H -0.10 -0.02 0.12 -0.55 8.28 7.73 2wwqJ1 THR 65 HA -0.06 0.10 0.35 -0.75 4.39 4.03 2wwqJ1 THR 65 HB -0.04 -0.06 0.23 -0.04 4.32 4.41 2wwqJ1 THR 65 HG23 -0.04 0.03 -0.09 -0.04 1.22 1.08 2wwqJ1 GLY 66 H -0.04 0.19 0.22 -0.55 8.43 8.25 2wwqJ1 GLY 66 HA2 -0.04 0.16 0.35 -0.51 4.01 3.96 2wwqJ1 GLY 66 HA3 -0.03 0.11 0.30 -0.51 4.01 3.88 2wwqJ1 ASN 67 H -0.05 0.11 0.02 -0.55 8.53 8.07 2wwqJ1 ASN 67 HA -0.03 0.21 0.66 -0.75 4.76 4.84 2wwqJ1 ASN 67 HB2 -0.03 -0.01 0.09 -0.04 2.88 2.89 2wwqJ1 ASN 67 HB3 -0.03 0.09 0.18 -0.04 2.79 2.99 2wwqJ1 ASN 67 HD21 -0.02 0.03 -0.01 -0.04 7.03 7.00 2wwqJ1 ASN 67 HD22 -0.02 0.04 0.04 -0.04 7.74 7.76 2wwqJ1 LYS 68 H -0.08 -0.14 -0.31 -0.55 8.42 7.34 2wwqJ1 LYS 68 HA -0.07 0.47 0.64 -0.75 4.32 4.61 2wwqJ1 LYS 68 HB2 -0.11 0.34 0.08 -0.04 1.87 2.14 2wwqJ1 LYS 68 HB3 -0.11 -0.07 0.11 -0.04 1.79 1.68 2wwqJ1 LYS 68 HG2 -0.06 0.10 0.18 -0.04 1.46 1.64 2wwqJ1 LYS 68 HG3 -0.05 -0.05 -0.14 -0.04 1.46 1.18 2wwqJ1 LYS 68 HD2 -0.04 -0.04 0.06 -0.04 1.69 1.64 2wwqJ1 LYS 68 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 2wwqJ1 LYS 68 HE2 -0.07 0.02 -0.00 -0.04 2.99 2.90 2wwqJ1 LYS 68 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 2wwqJ1 ARG 69 H -0.09 -0.17 -0.27 -0.55 8.46 7.39 2wwqJ1 ARG 69 HA -0.10 0.10 0.68 -0.75 4.34 4.26 2wwqJ1 ARG 69 HB2 -0.11 0.18 0.10 -0.04 1.90 2.03 2wwqJ1 ARG 69 HB3 -0.05 0.04 0.09 -0.04 1.80 1.85 2wwqJ1 ARG 69 HG2 0.02 -0.01 0.03 -0.04 1.67 1.68 2wwqJ1 ARG 69 HG3 0.00 -0.02 0.05 -0.04 1.67 1.67 2wwqJ1 ARG 69 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 2wwqJ1 ARG 69 HD3 0.02 -0.00 -0.00 -0.04 3.22 3.20 2wwqJ1 THR 70 H -0.05 -0.06 -0.30 -0.55 8.28 7.33 2wwqJ1 THR 70 HA -0.02 0.06 0.30 -0.75 4.39 3.98 2wwqJ1 THR 70 HB -0.04 -0.03 -0.18 -0.04 4.32 4.04 2wwqJ1 THR 70 HG23 -0.02 0.00 -0.09 -0.04 1.22 1.07 2wwqJ1 ASP 71 H -0.05 0.05 -0.73 -0.55 8.40 7.12 2wwqJ1 ASP 71 HA -0.06 0.02 0.52 -0.75 4.63 4.37 2wwqJ1 ASP 71 HB2 -0.05 0.13 -0.17 -0.04 2.71 2.59 2wwqJ1 ASP 71 HB3 -0.05 -0.02 -0.13 -0.04 2.70 2.45 2wwqJ1 LYS 72 H -0.14 0.13 0.18 -0.55 8.42 8.03 2wwqJ1 LYS 72 HA -0.16 0.15 0.54 -0.75 4.32 4.09 2wwqJ1 LYS 72 HB2 -0.11 0.02 0.24 -0.04 1.87 1.98 2wwqJ1 LYS 72 HB3 -0.22 -0.09 0.22 -0.04 1.79 1.66 2wwqJ1 LYS 72 HG2 0.00 -0.04 0.05 -0.04 1.46 1.43 2wwqJ1 LYS 72 HG3 -0.39 0.17 -0.09 -0.04 1.46 1.11 2wwqJ1 LYS 72 HD2 -0.11 -0.10 0.16 -0.04 1.69 1.60 2wwqJ1 LYS 72 HD3 -0.05 -0.01 0.13 -0.04 1.68 1.71 2wwqJ1 LYS 72 HE2 0.02 -0.02 0.04 -0.04 2.99 2.99 2wwqJ1 LYS 72 HE3 0.07 -0.03 0.03 -0.04 2.99 3.02 2wwqJ1 VAL 73 H -0.22 0.13 0.04 -0.55 8.24 7.64 2wwqJ1 VAL 73 HA -0.35 0.08 0.60 -0.75 4.13 3.71 2wwqJ1 VAL 73 HB -0.60 0.03 -0.02 -0.04 2.12 1.49 2wwqJ1 VAL 73 HG13 -0.14 0.00 -0.02 -0.04 0.97 0.77 2wwqJ1 VAL 73 HG23 -0.06 -0.00 -0.05 -0.04 0.95 0.80 2wwqJ1 TYR 74 H -0.25 0.48 0.36 -0.55 8.29 8.34 2wwqJ1 TYR 74 HA -0.02 0.11 0.77 -0.75 4.56 4.67 2wwqJ1 TYR 74 HB2 -0.03 -0.03 0.00 -0.04 3.06 2.96 2wwqJ1 TYR 74 HB3 0.01 0.05 -0.03 -0.04 2.98 2.97 2wwqJ1 TYR 74 HD2 0.01 -0.02 -0.22 -0.04 7.15 6.88 2wwqJ1 TYR 74 HE2 0.07 -0.05 -0.17 -0.04 6.85 6.66 2wwqJ1 TYR 75 H 0.31 0.21 0.20 -0.55 8.29 8.45 2wwqJ1 TYR 75 HA 0.11 0.21 0.89 -0.75 4.56 5.02 2wwqJ1 TYR 75 HB2 0.09 0.00 0.08 -0.04 3.06 3.19 2wwqJ1 TYR 75 HB3 0.08 0.01 0.07 -0.04 2.98 3.10 2wwqJ1 TYR 75 HD2 0.06 0.04 -0.02 -0.04 7.15 7.19 2wwqJ1 TYR 75 HE2 0.03 0.02 -0.05 -0.04 6.85 6.80 2wwqJ1 HIS 76 H 0.26 0.51 0.39 -0.55 8.41 9.03 2wwqJ1 HIS 76 HA 0.12 0.08 0.38 -0.75 4.63 4.46 2wwqJ1 HIS 76 HB2 0.06 0.14 0.11 -0.04 3.26 3.54 2wwqJ1 HIS 76 HB3 0.07 0.05 -0.05 -0.04 3.20 3.22 2wwqJ1 HIS 76 HD2 0.01 -0.05 -0.17 -0.04 6.97 6.72 2wwqJ1 HIS 76 HE1 0.03 0.00 0.06 -0.04 7.75 7.80 2wwqJ1 HIS 77 H -0.69 0.51 0.26 -0.55 8.41 7.95 2wwqJ1 HIS 77 HA -0.17 -0.06 0.90 -0.75 4.63 4.54 2wwqJ1 HIS 77 HB2 -0.08 0.10 -0.08 -0.04 3.26 3.17 2wwqJ1 HIS 77 HB3 -0.12 0.07 0.07 -0.04 3.20 3.18 2wwqJ1 HIS 77 HD2 -0.03 0.08 0.17 -0.04 6.97 7.14 2wwqJ1 HIS 77 HE1 -0.02 0.12 -0.19 -0.04 7.75 7.61 2wwqJ1 THR 78 H -0.69 0.05 0.21 -0.55 8.28 7.30 2wwqJ1 THR 78 HA -0.07 0.26 0.83 -0.75 4.39 4.66 2wwqJ1 THR 78 HB 0.16 0.08 0.11 -0.04 4.32 4.62 2wwqJ1 THR 78 HG23 -0.04 0.01 -0.14 -0.04 1.22 1.01 2wwqJ1 GLY 79 H -0.36 0.01 -0.01 -0.55 8.43 7.53 2wwqJ1 GLY 79 HA2 0.18 0.04 0.21 -0.51 4.01 3.93 2wwqJ1 GLY 79 HA3 -0.05 0.14 0.33 -0.51 4.01 3.91 2wwqJ1 HIS 80 H -0.00 -0.05 -0.42 -0.55 8.41 7.39 2wwqJ1 HIS 80 HA -0.00 0.23 1.04 -0.75 4.63 5.14 2wwqJ1 HIS 80 HB2 -0.05 -0.07 -0.10 -0.04 3.26 3.00 2wwqJ1 HIS 80 HB3 -0.02 -0.01 -0.02 -0.04 3.20 3.11 2wwqJ1 HIS 80 HD2 -0.00 -0.01 -0.02 -0.04 6.97 6.89 2wwqJ1 HIS 80 HE1 -0.00 0.01 0.01 -0.04 7.75 7.73 2wwqJ1 ILE 81 H 0.09 0.19 0.11 -0.55 8.25 8.09 2wwqJ1 ILE 81 HA 0.05 0.08 0.29 -0.75 4.18 3.85 2wwqJ1 ILE 81 HB 0.03 -0.05 0.17 -0.04 1.89 2.00 2wwqJ1 ILE 81 HG12 0.04 0.03 -0.19 -0.04 1.49 1.33 2wwqJ1 ILE 81 HG13 0.03 0.04 -0.18 -0.04 1.21 1.05 2wwqJ1 ILE 81 HG23 0.04 0.02 0.06 -0.04 0.93 1.01 2wwqJ1 ILE 81 HD13 0.00 0.02 0.05 -0.04 0.88 0.91 2wwqJ1 GLY 82 H 0.03 0.09 0.19 -0.55 8.43 8.20 2wwqJ1 GLY 82 HA2 0.06 0.11 0.74 -0.51 4.01 4.42 2wwqJ1 GLY 82 HA3 0.04 0.02 0.38 -0.51 4.01 3.94 2wwqJ1 GLY 83 H 0.00 -0.04 0.10 -0.55 8.43 7.95 2wwqJ1 GLY 83 HA2 -0.15 -0.03 0.33 -0.51 4.01 3.65 2wwqJ1 GLY 83 HA3 -0.32 -0.09 0.44 -0.51 4.01 3.53 2wwqJ1 ILE 84 H -0.31 -0.17 0.26 -0.55 8.25 7.48 2wwqJ1 ILE 84 HA 0.07 0.11 0.63 -0.75 4.18 4.23 2wwqJ1 ILE 84 HB 0.08 0.20 -0.04 -0.04 1.89 2.09 2wwqJ1 ILE 84 HG12 0.31 -0.03 -0.02 -0.04 1.49 1.71 2wwqJ1 ILE 84 HG13 0.13 0.03 -0.05 -0.04 1.21 1.27 2wwqJ1 ILE 84 HG23 0.14 -0.01 -0.20 -0.04 0.93 0.82 2wwqJ1 ILE 84 HD13 0.17 0.01 0.06 -0.04 0.88 1.08 2wwqJ1 LYS 85 H 0.08 0.64 0.22 -0.55 8.42 8.80 2wwqJ1 LYS 85 HA 0.06 0.17 0.79 -0.75 4.32 4.58 2wwqJ1 LYS 85 HB2 0.12 -0.06 -0.18 -0.04 1.87 1.70 2wwqJ1 LYS 85 HB3 0.25 -0.06 -0.06 -0.04 1.79 1.88 2wwqJ1 LYS 85 HG2 0.12 -0.01 -0.13 -0.04 1.46 1.40 2wwqJ1 LYS 85 HG3 0.08 0.06 -0.20 -0.04 1.46 1.36 2wwqJ1 LYS 85 HD2 0.04 0.05 0.03 -0.04 1.69 1.77 2wwqJ1 LYS 85 HD3 0.05 -0.04 -0.08 -0.04 1.68 1.57 2wwqJ1 LYS 85 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.89 2wwqJ1 LYS 85 HE3 0.02 0.03 -0.05 -0.04 2.99 2.95 2wwqJ1 GLN 86 H 0.05 0.33 0.22 -0.55 8.47 8.53 2wwqJ1 GLN 86 HA 0.05 0.29 0.96 -0.75 4.36 4.91 2wwqJ1 GLN 86 HB2 0.05 -0.00 -0.08 -0.04 2.15 2.08 2wwqJ1 GLN 86 HB3 0.02 -0.01 0.07 -0.04 2.02 2.05 2wwqJ1 GLN 86 HG2 -0.03 -0.02 -0.05 -0.04 2.40 2.25 2wwqJ1 GLN 86 HG3 -0.05 -0.02 -0.18 -0.04 2.39 2.10 2wwqJ1 GLN 86 HE21 -0.54 -0.10 0.02 -0.04 6.97 6.30 2wwqJ1 GLN 86 HE22 -0.20 -0.02 -0.01 -0.04 7.69 7.42 2wwqJ1 ALA 87 H 0.03 0.61 0.35 -0.55 8.40 8.84 2wwqJ1 ALA 87 HA 0.02 -0.00 0.51 -0.75 4.34 4.12 2wwqJ1 ALA 87 HB3 0.07 0.02 -0.01 -0.04 1.41 1.45 2wwqJ1 THR 88 H 0.04 0.04 0.23 -0.55 8.28 8.04 2wwqJ1 THR 88 HA -0.17 0.49 0.83 -0.75 4.39 4.78 2wwqJ1 THR 88 HB -0.04 -0.03 0.20 -0.04 4.32 4.41 2wwqJ1 THR 88 HG23 -0.07 0.04 -0.11 -0.04 1.22 1.04 2wwqJ1 PHE 89 H 0.09 0.23 0.21 -0.55 8.34 8.32 2wwqJ1 PHE 89 HA 0.27 0.09 0.45 -0.75 4.62 4.67 2wwqJ1 PHE 89 HB2 0.01 0.07 0.19 -0.04 3.15 3.38 2wwqJ1 PHE 89 HB3 0.00 0.00 0.19 -0.04 3.06 3.21 2wwqJ1 PHE 89 HD2 0.11 -0.03 -0.05 -0.04 7.28 7.27 2wwqJ1 PHE 89 HE2 0.04 0.01 -0.04 -0.04 7.38 7.35 2wwqJ1 PHE 89 HZ 0.03 0.14 -0.09 -0.04 7.32 7.36 2wwqJ1 GLU 90 H 0.22 0.16 -0.05 -0.55 8.60 8.37 2wwqJ1 GLU 90 HA 0.08 0.10 0.37 -0.75 4.29 4.08 2wwqJ1 GLU 90 HB2 0.05 -0.03 0.02 -0.04 2.09 2.08 2wwqJ1 GLU 90 HB3 0.05 0.04 0.03 -0.04 1.99 2.08 2wwqJ1 GLU 90 HG2 0.11 -0.07 0.07 -0.04 2.34 2.42 2wwqJ1 GLU 90 HG3 0.06 0.11 0.05 -0.04 2.34 2.51 2wwqJ1 GLU 91 H 0.03 0.13 -0.33 -0.55 8.60 7.88 2wwqJ1 GLU 91 HA -0.00 0.08 0.14 -0.75 4.29 3.76 2wwqJ1 GLU 91 HB2 0.02 -0.14 0.22 -0.04 2.09 2.16 2wwqJ1 GLU 91 HB3 0.00 0.09 0.07 -0.04 1.99 2.12 2wwqJ1 GLU 91 HG2 0.01 -0.09 0.05 -0.04 2.34 2.27 2wwqJ1 GLU 91 HG3 0.01 0.06 0.08 -0.04 2.34 2.44 2wwqJ1 MET 92 H 0.00 0.45 -0.01 -0.55 8.47 8.36 2wwqJ1 MET 92 HA -0.06 0.15 0.58 -0.75 4.52 4.44 2wwqJ1 MET 92 HB2 -0.11 0.19 0.12 -0.04 2.15 2.31 2wwqJ1 MET 92 HB3 -0.18 -0.06 -0.11 -0.04 2.03 1.65 2wwqJ1 MET 92 HG2 -0.09 0.06 0.02 -0.04 2.63 2.58 2wwqJ1 MET 92 HG3 0.02 -0.07 -0.02 -0.04 2.56 2.45 2wwqJ1 MET 92 HE3 -0.20 -0.01 -0.12 -0.04 2.10 1.73 2wwqJ1 ILE 93 H -0.15 0.28 -0.44 -0.55 8.25 7.39 2wwqJ1 ILE 93 HA -0.16 0.02 0.39 -0.75 4.18 3.67 2wwqJ1 ILE 93 HB -0.07 0.04 0.06 -0.04 1.89 1.87 2wwqJ1 ILE 93 HG12 -0.45 0.09 -0.08 -0.04 1.49 1.00 2wwqJ1 ILE 93 HG13 -0.13 -0.01 0.02 -0.04 1.21 1.06 2wwqJ1 ILE 93 HG23 -0.04 -0.03 -0.04 -0.04 0.93 0.79 2wwqJ1 ILE 93 HD13 -0.58 -0.03 -0.02 -0.04 0.88 0.21 2wwqJ1 ALA 94 H -0.04 0.39 -0.04 -0.55 8.40 8.16 2wwqJ1 ALA 94 HA -0.02 -0.00 0.64 -0.75 4.34 4.20 2wwqJ1 ALA 94 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 2wwqJ1 ARG 95 H -0.05 0.35 -0.46 -0.55 8.46 7.75 2wwqJ1 ARG 95 HA -0.04 0.10 0.69 -0.75 4.34 4.34 2wwqJ1 ARG 95 HB2 -0.04 -0.01 0.15 -0.04 1.90 1.96 2wwqJ1 ARG 95 HB3 -0.04 -0.04 0.03 -0.04 1.80 1.71 2wwqJ1 ARG 95 HG2 -0.02 0.01 -0.24 -0.04 1.67 1.38 2wwqJ1 ARG 95 HG3 -0.02 0.09 -0.03 -0.04 1.67 1.67 2wwqJ1 ARG 95 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 2wwqJ1 ARG 95 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 2wwqJ1 ARG 96 H -0.05 0.21 -0.10 -0.55 8.46 7.98 2wwqJ1 ARG 96 HA -0.05 0.03 0.36 -0.75 4.34 3.92 2wwqJ1 ARG 96 HB2 -0.07 0.08 0.24 -0.04 1.90 2.10 2wwqJ1 ARG 96 HB3 -0.06 -0.08 0.05 -0.04 1.80 1.66 2wwqJ1 ARG 96 HG2 -0.04 0.02 -0.01 -0.04 1.67 1.61 2wwqJ1 ARG 96 HG3 -0.05 0.02 -0.28 -0.04 1.67 1.32 2wwqJ1 ARG 96 HD2 -0.05 -0.01 -0.02 -0.04 3.22 3.10 2wwqJ1 ARG 96 HD3 -0.04 0.01 -0.03 -0.04 3.22 3.11 2wwqJ1 PRO 97 HA -0.15 0.17 0.30 -0.51 4.44 4.25 2wwqJ1 PRO 97 HB2 -0.05 -0.07 -0.18 -0.04 2.28 1.94 2wwqJ1 PRO 97 HB3 -0.09 0.12 -0.14 -0.04 2.02 1.87 2wwqJ1 PRO 97 HG2 -0.03 -0.06 0.04 -0.04 2.03 1.93 2wwqJ1 PRO 97 HG3 -0.06 0.18 0.11 -0.04 2.03 2.22 2wwqJ1 PRO 97 HD2 -0.04 0.03 0.18 -0.04 3.68 3.82 2wwqJ1 PRO 97 HD3 -0.06 0.28 0.07 -0.04 3.65 3.90 2wwqJ1 GLU 98 H -0.06 0.10 -0.41 -0.55 8.60 7.68 2wwqJ1 GLU 98 HA -0.06 0.08 0.29 -0.75 4.29 3.85 2wwqJ1 GLU 98 HB2 -0.09 0.06 -0.17 -0.04 2.09 1.85 2wwqJ1 GLU 98 HB3 -0.09 0.03 -0.13 -0.04 1.99 1.75 2wwqJ1 GLU 98 HG2 -0.05 -0.03 -0.34 -0.04 2.34 1.88 2wwqJ1 GLU 98 HG3 -0.05 -0.06 -0.13 -0.04 2.34 2.06 2wwqJ1 ARG 99 H -0.12 0.50 -0.50 -0.55 8.46 7.79 2wwqJ1 ARG 99 HA -0.13 0.02 0.32 -0.75 4.34 3.79 2wwqJ1 ARG 99 HB2 -0.14 0.19 0.12 -0.04 1.90 2.03 2wwqJ1 ARG 99 HB3 -0.16 -0.05 0.05 -0.04 1.80 1.59 2wwqJ1 ARG 99 HG2 -0.12 -0.06 0.02 -0.04 1.67 1.46 2wwqJ1 ARG 99 HG3 -0.11 -0.09 0.02 -0.04 1.67 1.46 2wwqJ1 ARG 99 HD2 -0.09 -0.09 0.05 -0.04 3.22 3.05 2wwqJ1 ARG 99 HD3 -0.09 0.48 0.27 -0.04 3.22 3.84 2wwqJ1 VAL 100 H -0.15 0.45 -0.09 -0.55 8.24 7.90 2wwqJ1 VAL 100 HA -0.21 0.06 0.37 -0.75 4.13 3.59 2wwqJ1 VAL 100 HB 0.10 -0.06 0.18 -0.04 2.12 2.30 2wwqJ1 VAL 100 HG13 -0.38 0.03 0.04 -0.04 0.97 0.61 2wwqJ1 VAL 100 HG23 -0.04 0.09 0.01 -0.04 0.95 0.96 2wwqJ1 ILE 101 H -0.08 -0.01 -0.71 -0.55 8.25 6.90 2wwqJ1 ILE 101 HA 0.01 0.05 0.88 -0.75 4.18 4.37 2wwqJ1 ILE 101 HB -0.02 0.18 0.03 -0.04 1.89 2.04 2wwqJ1 ILE 101 HG12 0.04 -0.03 -0.13 -0.04 1.49 1.34 2wwqJ1 ILE 101 HG13 -0.00 -0.04 -0.38 -0.04 1.21 0.74 2wwqJ1 ILE 101 HG23 0.03 -0.02 0.01 -0.04 0.93 0.91 2wwqJ1 ILE 101 HD13 0.03 -0.02 0.01 -0.04 0.88 0.87 2wwqJ1 GLU 102 H -0.09 0.11 0.16 -0.55 8.60 8.24 2wwqJ1 GLU 102 HA -0.09 0.12 0.35 -0.75 4.29 3.91 2wwqJ1 GLU 102 HB2 -0.15 -0.02 0.23 -0.04 2.09 2.11 2wwqJ1 GLU 102 HB3 -0.21 0.02 -0.02 -0.04 1.99 1.74 2wwqJ1 GLU 102 HG2 -0.18 0.05 -0.00 -0.04 2.34 2.16 2wwqJ1 GLU 102 HG3 -0.11 0.05 0.02 -0.04 2.34 2.26 2wwqJ1 ILE 103 H -0.14 0.50 0.07 -0.55 8.25 8.14 2wwqJ1 ILE 103 HA -0.08 0.08 0.49 -0.75 4.18 3.91 2wwqJ1 ILE 103 HB -0.11 0.01 0.03 -0.04 1.89 1.77 2wwqJ1 ILE 103 HG12 -0.21 -0.03 0.03 -0.04 1.49 1.23 2wwqJ1 ILE 103 HG13 -0.22 0.01 -0.21 -0.04 1.21 0.75 2wwqJ1 ILE 103 HG23 -0.16 0.01 0.03 -0.04 0.93 0.77 2wwqJ1 ILE 103 HD13 -0.74 -0.01 -0.11 -0.04 0.88 -0.03 2wwqJ1 ALA 104 H -0.05 0.07 -0.50 -0.55 8.40 7.38 2wwqJ1 ALA 104 HA 0.03 0.05 0.36 -0.75 4.34 4.02 2wwqJ1 ALA 104 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 2wwqJ1 VAL 105 H 0.04 0.45 0.01 -0.55 8.24 8.18 2wwqJ1 VAL 105 HA 0.07 0.01 0.45 -0.75 4.13 3.90 2wwqJ1 VAL 105 HB 0.12 0.04 -0.01 -0.04 2.12 2.23 2wwqJ1 VAL 105 HG13 0.06 0.01 0.07 -0.04 0.97 1.07 2wwqJ1 VAL 105 HG23 0.21 0.05 -0.06 -0.04 0.95 1.10 2wwqJ1 LYS 106 H 0.07 0.29 -0.42 -0.55 8.42 7.80 2wwqJ1 LYS 106 HA 0.40 0.07 0.36 -0.75 4.32 4.40 2wwqJ1 LYS 106 HB2 -0.06 0.09 0.12 -0.04 1.87 1.99 2wwqJ1 LYS 106 HB3 0.02 0.04 0.18 -0.04 1.79 1.99 2wwqJ1 LYS 106 HG2 0.09 -0.01 -0.18 -0.04 1.46 1.31 2wwqJ1 LYS 106 HG3 0.24 0.04 -0.03 -0.04 1.46 1.67 2wwqJ1 LYS 106 HD2 0.05 -0.04 -0.04 -0.04 1.69 1.62 2wwqJ1 LYS 106 HD3 -0.08 -0.01 -0.03 -0.04 1.68 1.52 2wwqJ1 LYS 106 HE2 -0.07 0.02 -0.00 -0.04 2.99 2.90 2wwqJ1 LYS 106 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 2wwqJ1 GLY 107 H 0.06 0.32 -0.00 -0.55 8.43 8.26 2wwqJ1 GLY 107 HA2 0.06 0.07 0.63 -0.51 4.01 4.25 2wwqJ1 GLY 107 HA3 0.05 -0.05 0.38 -0.51 4.01 3.89 2wwqJ1 MET 108 H 0.07 0.44 -0.67 -0.55 8.47 7.75 2wwqJ1 MET 108 HA 0.03 0.11 0.78 -0.75 4.52 4.68 2wwqJ1 MET 108 HB2 0.04 0.02 0.01 -0.04 2.15 2.19 2wwqJ1 MET 108 HB3 0.02 -0.08 0.15 -0.04 2.03 2.09 2wwqJ1 MET 108 HG2 0.03 -0.01 -0.03 -0.04 2.63 2.58 2wwqJ1 MET 108 HG3 0.04 0.10 -0.29 -0.04 2.56 2.38 2wwqJ1 MET 108 HE3 0.04 -0.02 -0.06 -0.04 2.10 2.02 2wwqJ1 LEU 109 H 0.04 0.47 -0.02 -0.55 8.37 8.31 2wwqJ1 LEU 109 HA -0.02 0.14 0.84 -0.75 4.35 4.55 2wwqJ1 LEU 109 HB2 0.02 0.13 0.13 -0.04 1.64 1.88 2wwqJ1 LEU 109 HB3 -0.11 -0.05 -0.01 -0.04 1.64 1.43 2wwqJ1 LEU 109 HG 0.03 0.06 -0.25 -0.04 1.64 1.44 2wwqJ1 LEU 109 HD13 -0.07 -0.03 -0.15 -0.04 0.93 0.63 2wwqJ1 LEU 109 HD23 -0.05 0.00 0.03 -0.04 0.89 0.83 2wwqJ1 PRO 110 HA -0.00 0.02 0.48 -0.51 4.44 4.43 2wwqJ1 PRO 110 HB2 -0.02 -0.05 -0.01 -0.04 2.28 2.16 2wwqJ1 PRO 110 HB3 -0.01 0.05 0.05 -0.04 2.02 2.07 2wwqJ1 PRO 110 HG2 -0.05 -0.09 -0.02 -0.04 2.03 1.82 2wwqJ1 PRO 110 HG3 -0.03 0.08 -0.00 -0.04 2.03 2.03 2wwqJ1 PRO 110 HD2 -0.05 0.11 0.17 -0.04 3.68 3.87 2wwqJ1 PRO 110 HD3 -0.02 0.18 0.08 -0.04 3.65 3.84 2wwqJ1 LYS 111 H 0.00 0.09 0.14 -0.55 8.42 8.10 2wwqJ1 LYS 111 HA 0.01 0.06 0.32 -0.75 4.32 3.96 2wwqJ1 LYS 111 HB2 -0.00 -0.05 0.15 -0.04 1.87 1.93 2wwqJ1 LYS 111 HB3 -0.00 0.06 0.09 -0.04 1.79 1.90 2wwqJ1 LYS 111 HG2 -0.02 -0.06 -0.61 -0.04 1.46 0.73 2wwqJ1 LYS 111 HG3 -0.03 -0.14 -0.17 -0.04 1.46 1.09 2wwqJ1 LYS 111 HD2 -0.01 0.05 -0.04 -0.04 1.69 1.65 2wwqJ1 LYS 111 HD3 -0.02 0.04 -0.10 -0.04 1.68 1.56 2wwqJ1 LYS 111 HE2 -0.02 -0.05 0.00 -0.04 2.99 2.88 2wwqJ1 LYS 111 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 2wwqJ1 GLY 112 H -0.01 0.06 0.10 -0.55 8.43 8.04 2wwqJ1 GLY 112 HA2 0.02 0.20 0.59 -0.51 4.01 4.30 2wwqJ1 GLY 112 HA3 0.00 0.03 0.36 -0.51 4.01 3.90 2wwqJ1 PRO 113 HA -0.03 0.08 0.11 -0.51 4.44 4.09 2wwqJ1 PRO 113 HB2 -0.04 0.06 0.03 -0.04 2.28 2.29 2wwqJ1 PRO 113 HB3 -0.03 0.06 0.08 -0.04 2.02 2.10 2wwqJ1 PRO 113 HG2 -0.02 0.09 0.08 -0.04 2.03 2.14 2wwqJ1 PRO 113 HG3 -0.01 0.06 0.12 -0.04 2.03 2.16 2wwqJ1 PRO 113 HD2 -0.03 0.13 0.04 -0.04 3.68 3.78 2wwqJ1 PRO 113 HD3 -0.02 -0.01 0.25 -0.04 3.65 3.84 2wwqJ1 LEU 114 H -0.08 0.16 -0.22 -0.55 8.37 7.68 2wwqJ1 LEU 114 HA -0.09 0.05 0.23 -0.75 4.35 3.79 2wwqJ1 LEU 114 HB2 -0.07 -0.01 -0.05 -0.04 1.64 1.47 2wwqJ1 LEU 114 HB3 -0.08 0.06 -0.06 -0.04 1.64 1.52 2wwqJ1 LEU 114 HG -0.09 0.06 -0.18 -0.04 1.64 1.39 2wwqJ1 LEU 114 HD13 -0.08 0.00 -0.22 -0.04 0.93 0.59 2wwqJ1 LEU 114 HD23 -0.06 0.03 -0.17 -0.04 0.89 0.66 2wwqJ1 GLY 115 H -0.16 0.22 -0.12 -0.55 8.43 7.83 2wwqJ1 GLY 115 HA2 -0.35 0.06 0.56 -0.51 4.01 3.77 2wwqJ1 GLY 115 HA3 -0.38 0.30 0.18 -0.51 4.01 3.59 2wwqJ1 ARG 116 H -0.22 0.17 -0.60 -0.55 8.46 7.25 2wwqJ1 ARG 116 HA -0.41 0.17 0.58 -0.75 4.34 3.93 2wwqJ1 ARG 116 HB2 0.01 0.05 -0.09 -0.04 1.90 1.83 2wwqJ1 ARG 116 HB3 -0.03 0.06 -0.06 -0.04 1.80 1.73 2wwqJ1 ARG 116 HG2 0.06 -0.00 -0.13 -0.04 1.67 1.55 2wwqJ1 ARG 116 HG3 0.21 -0.00 0.04 -0.04 1.67 1.88 2wwqJ1 ARG 116 HD2 0.11 0.01 -0.05 -0.04 3.22 3.25 2wwqJ1 ARG 116 HD3 0.05 -0.04 -0.07 -0.04 3.22 3.12 2wwqJ1 ALA 117 H -0.11 0.49 0.12 -0.55 8.40 8.35 2wwqJ1 ALA 117 HA -0.02 0.08 0.70 -0.75 4.34 4.34 2wwqJ1 ALA 117 HB3 -0.06 0.03 0.14 -0.04 1.41 1.47 2wwqJ1 MET 118 H -0.23 0.11 -0.62 -0.55 8.47 7.19 2wwqJ1 MET 118 HA -0.07 0.01 0.27 -0.75 4.52 3.97 2wwqJ1 MET 118 HB2 -0.20 0.04 0.17 -0.04 2.15 2.12 2wwqJ1 MET 118 HB3 -0.09 0.01 0.10 -0.04 2.03 2.00 2wwqJ1 MET 118 HG2 -0.08 -0.11 -0.01 -0.04 2.63 2.38 2wwqJ1 MET 118 HG3 -0.11 0.03 0.04 -0.04 2.56 2.48 2wwqJ1 MET 118 HE3 -0.06 0.05 -0.04 -0.04 2.10 2.02 2wwqJ1 PHE 119 H -0.34 0.13 -0.45 -0.55 8.34 7.13 2wwqJ1 PHE 119 HA 0.00 0.12 0.87 -0.75 4.62 4.86 2wwqJ1 PHE 119 HB2 0.00 0.08 0.08 -0.04 3.15 3.27 2wwqJ1 PHE 119 HB3 -0.00 -0.05 -0.01 -0.04 3.06 2.96 2wwqJ1 PHE 119 HD2 -0.00 -0.05 0.02 -0.04 7.28 7.21 2wwqJ1 PHE 119 HE2 -0.00 -0.06 -0.13 -0.04 7.38 7.14 2wwqJ1 PHE 119 HZ -0.00 0.02 -0.05 -0.04 7.32 7.24 2wwqJ1 ARG 120 H 0.09 0.23 -0.33 -0.55 8.46 7.91 2wwqJ1 ARG 120 HA 0.11 0.03 0.25 -0.75 4.34 3.97 2wwqJ1 ARG 120 HB2 0.06 0.13 0.14 -0.04 1.90 2.19 2wwqJ1 ARG 120 HB3 0.09 -0.05 -0.00 -0.04 1.80 1.80 2wwqJ1 ARG 120 HG2 0.08 -0.02 0.05 -0.04 1.67 1.73 2wwqJ1 ARG 120 HG3 0.09 0.06 0.08 -0.04 1.67 1.85 2wwqJ1 ARG 120 HD2 0.06 -0.02 0.03 -0.04 3.22 3.25 2wwqJ1 ARG 120 HD3 0.05 -0.05 0.02 -0.04 3.22 3.21 2wwqJ1 LYS 121 H 0.06 0.11 -0.41 -0.55 8.42 7.62 2wwqJ1 LYS 121 HA 0.23 0.01 0.46 -0.75 4.32 4.26 2wwqJ1 LYS 121 HB2 0.00 0.12 -0.18 -0.04 1.87 1.78 2wwqJ1 LYS 121 HB3 -0.07 -0.06 -0.40 -0.04 1.79 1.22 2wwqJ1 LYS 121 HG2 -0.03 0.18 0.00 -0.04 1.46 1.57 2wwqJ1 LYS 121 HG3 -0.11 -0.09 -0.07 -0.04 1.46 1.15 2wwqJ1 LYS 121 HD2 -0.51 -0.18 -0.01 -0.04 1.69 0.95 2wwqJ1 LYS 121 HD3 -0.05 0.08 -0.07 -0.04 1.68 1.60 2wwqJ1 LYS 121 HE2 -0.16 -0.16 0.03 -0.04 2.99 2.66 2wwqJ1 LYS 121 HE3 -0.18 0.01 0.01 -0.04 2.99 2.79 2wwqJ1 LEU 122 H 0.09 0.18 -0.19 -0.55 8.37 7.90 2wwqJ1 LEU 122 HA 0.12 0.23 0.72 -0.75 4.35 4.66 2wwqJ1 LEU 122 HB2 0.08 -0.04 0.07 -0.04 1.64 1.71 2wwqJ1 LEU 122 HB3 0.12 0.10 0.13 -0.04 1.64 1.94 2wwqJ1 LEU 122 HG 0.07 0.01 -0.35 -0.04 1.64 1.33 2wwqJ1 LEU 122 HD13 0.08 -0.03 0.06 -0.04 0.93 0.99 2wwqJ1 LEU 122 HD23 0.08 -0.04 -0.07 -0.04 0.89 0.81 2wwqJ1 LYS 123 H 0.14 0.32 0.44 -0.55 8.42 8.77 2wwqJ1 LYS 123 HA -0.00 0.19 0.75 -0.75 4.32 4.51 2wwqJ1 LYS 123 HB2 0.30 -0.03 0.08 -0.04 1.87 2.18 2wwqJ1 LYS 123 HB3 -0.04 -0.06 0.04 -0.04 1.79 1.69 2wwqJ1 LYS 123 HG2 0.08 -0.00 0.05 -0.04 1.46 1.55 2wwqJ1 LYS 123 HG3 0.19 0.19 -0.24 -0.04 1.46 1.56 2wwqJ1 LYS 123 HD2 0.39 -0.03 -0.04 -0.04 1.69 1.97 2wwqJ1 LYS 123 HD3 0.44 -0.08 -0.03 -0.04 1.68 1.98 2wwqJ1 LYS 123 HE2 0.25 -0.08 -0.01 -0.04 2.99 3.10 2wwqJ1 LYS 123 HE3 0.17 -0.01 0.00 -0.04 2.99 3.11 2wwqJ1 VAL 124 H -0.31 0.35 0.16 -0.55 8.24 7.89 2wwqJ1 VAL 124 HA -0.02 0.12 0.88 -0.75 4.13 4.36 2wwqJ1 VAL 124 HB -0.09 -0.04 -0.02 -0.04 2.12 1.92 2wwqJ1 VAL 124 HG13 -0.02 0.01 -0.16 -0.04 0.97 0.75 2wwqJ1 VAL 124 HG23 -0.13 0.01 -0.02 -0.04 0.95 0.77 2wwqJ1 TYR 125 H 0.06 0.40 0.14 -0.55 8.29 8.33 2wwqJ1 TYR 125 HA -0.02 0.11 0.76 -0.75 4.56 4.65 2wwqJ1 TYR 125 HB2 -0.03 0.21 -0.14 -0.04 3.06 3.06 2wwqJ1 TYR 125 HB3 -0.06 -0.04 -0.06 -0.04 2.98 2.77 2wwqJ1 TYR 125 HD2 -0.00 0.04 -0.08 -0.04 7.15 7.07 2wwqJ1 TYR 125 HE2 0.10 -0.01 -0.07 -0.04 6.85 6.82 2wwqJ1 ALA 126 H 0.13 0.23 0.11 -0.55 8.40 8.31 2wwqJ1 ALA 126 HA 0.03 0.07 0.98 -0.75 4.34 4.67 2wwqJ1 ALA 126 HB3 0.00 -0.02 0.03 -0.04 1.41 1.38 2wwqJ1 GLY 127 H 0.02 -0.16 0.10 -0.55 8.43 7.84 2wwqJ1 GLY 127 HA2 -0.01 -0.06 0.35 -0.51 4.01 3.78 2wwqJ1 GLY 127 HA3 -0.03 0.23 0.79 -0.51 4.01 4.50 2wwqJ1 ASN 128 H -0.05 0.11 0.11 -0.55 8.53 8.15 2wwqJ1 ASN 128 HA -0.05 0.06 0.18 -0.75 4.76 4.20 2wwqJ1 ASN 128 HB2 -0.02 0.02 0.07 -0.04 2.88 2.90 2wwqJ1 ASN 128 HB3 0.00 0.06 0.05 -0.04 2.79 2.86 2wwqJ1 ASN 128 HD21 0.04 -0.07 0.03 -0.04 7.03 6.98 2wwqJ1 ASN 128 HD22 0.05 0.10 0.04 -0.04 7.74 7.88 2wwqJ1 GLU 129 H -0.14 -0.06 -0.15 -0.55 8.60 7.70 2wwqJ1 GLU 129 HA -0.20 -0.03 0.26 -0.75 4.29 3.57 2wwqJ1 GLU 129 HB2 -0.14 0.09 0.08 -0.04 2.09 2.07 2wwqJ1 GLU 129 HB3 -0.11 -0.07 0.06 -0.04 1.99 1.83 2wwqJ1 GLU 129 HG2 -0.30 0.03 -0.46 -0.04 2.34 1.56 2wwqJ1 GLU 129 HG3 -0.16 0.02 -0.12 -0.04 2.34 2.04 2wwqJ1 HIS 130 H -0.14 0.11 0.19 -0.55 8.41 8.02 2wwqJ1 HIS 130 HA -0.18 0.30 1.00 -0.75 4.63 5.00 2wwqJ1 HIS 130 HB2 -0.03 -0.01 0.06 -0.04 3.26 3.24 2wwqJ1 HIS 130 HB3 0.04 -0.18 0.07 -0.04 3.20 3.08 2wwqJ1 HIS 130 HD2 0.20 -0.01 -0.06 -0.04 6.97 7.07 2wwqJ1 HIS 130 HE1 0.02 -0.08 -0.07 -0.04 7.75 7.58 2wwqJ1 ASN 131 H -0.24 0.04 0.19 -0.55 8.53 7.98 2wwqJ1 ASN 131 HA -0.16 0.16 0.72 -0.75 4.76 4.72 2wwqJ1 ASN 131 HB2 -0.30 0.03 0.05 -0.04 2.88 2.62 2wwqJ1 ASN 131 HB3 -0.41 0.06 -0.45 -0.04 2.79 1.96 2wwqJ1 ASN 131 HD21 -2.75 0.07 -0.15 -0.04 7.03 4.16 2wwqJ1 ASN 131 HD22 -0.85 -0.01 -0.29 -0.04 7.74 6.55 2wwqJ1 HIS 132 H 0.11 -0.19 0.20 -0.55 8.41 7.99 2wwqJ1 HIS 132 HA -0.10 0.16 0.66 -0.75 4.63 4.59 2wwqJ1 HIS 132 HB2 -0.14 0.04 0.12 -0.04 3.26 3.24 2wwqJ1 HIS 132 HB3 -0.03 0.19 -0.17 -0.04 3.20 3.15 2wwqJ1 HIS 132 HD2 0.24 0.07 -0.09 -0.04 6.97 7.15 2wwqJ1 HIS 132 HE1 0.15 0.10 -0.05 -0.04 7.75 7.90 2wwqJ1 ALA 133 H 0.08 -0.06 0.12 -0.55 8.40 8.00 2wwqJ1 ALA 133 HA -0.07 0.16 0.40 -0.75 4.34 4.07 2wwqJ1 ALA 133 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 2wwqJ1 ALA 134 H -0.09 0.01 -0.36 -0.55 8.40 7.42 2wwqJ1 ALA 134 HA -0.12 0.11 0.49 -0.75 4.34 4.07 2wwqJ1 ALA 134 HB3 -0.10 0.02 0.02 -0.04 1.41 1.31 2wwqJ1 GLN 135 H -0.46 0.40 -0.32 -0.55 8.47 7.54 2wwqJ1 GLN 135 HA -0.39 0.14 0.61 -0.75 4.36 3.97 2wwqJ1 GLN 135 HB2 -1.26 0.03 0.09 -0.04 2.15 0.97 2wwqJ1 GLN 135 HB3 -0.37 -0.01 -0.07 -0.04 2.02 1.53 2wwqJ1 GLN 135 HG2 -0.46 -0.01 -0.02 -0.04 2.40 1.86 2wwqJ1 GLN 135 HG3 -0.44 -0.15 -0.03 -0.04 2.39 1.73 2wwqJ1 GLN 135 HE21 -0.45 -0.01 -0.02 -0.04 6.97 6.45 2wwqJ1 GLN 135 HE22 -0.29 -0.04 0.00 -0.04 7.69 7.32 2wwqJ1 GLN 136 H -0.31 0.16 -0.68 -0.55 8.47 7.10 2wwqJ1 GLN 136 HA -0.17 0.11 0.27 -0.75 4.36 3.82 2wwqJ1 GLN 136 HB2 -0.09 0.04 -0.04 -0.04 2.15 2.01 2wwqJ1 GLN 136 HB3 -0.07 -0.03 0.01 -0.04 2.02 1.89 2wwqJ1 GLN 136 HG2 -0.14 0.01 -0.16 -0.04 2.40 2.06 2wwqJ1 GLN 136 HG3 -0.06 -0.04 -0.05 -0.04 2.39 2.20 2wwqJ1 GLN 136 HE21 -0.09 -0.13 0.04 -0.04 6.97 6.75 2wwqJ1 GLN 136 HE22 -0.15 0.36 -0.17 -0.04 7.69 7.69 2wwqJ1 PRO 137 HA 0.12 0.09 0.46 -0.51 4.44 4.59 2wwqJ1 PRO 137 HB2 -0.07 -0.09 -0.11 -0.04 2.28 1.96 2wwqJ1 PRO 137 HB3 0.05 0.08 -0.28 -0.04 2.02 1.83 2wwqJ1 PRO 137 HG2 -0.27 -0.09 -0.15 -0.04 2.03 1.48 2wwqJ1 PRO 137 HG3 -0.25 0.11 -0.17 -0.04 2.03 1.68 2wwqJ1 PRO 137 HD2 -0.22 0.02 0.12 -0.04 3.68 3.56 2wwqJ1 PRO 137 HD3 -0.50 0.01 -0.50 -0.04 3.65 2.61 2wwqJ1 GLN 138 H 0.11 0.53 0.11 -0.55 8.47 8.68 2wwqJ1 GLN 138 HA 0.04 0.00 0.75 -0.75 4.36 4.40 2wwqJ1 GLN 138 HB2 0.15 0.12 0.23 -0.04 2.15 2.61 2wwqJ1 GLN 138 HB3 0.10 -0.06 0.10 -0.04 2.02 2.11 2wwqJ1 GLN 138 HG2 0.07 0.22 -0.01 -0.04 2.40 2.64 2wwqJ1 GLN 138 HG3 0.07 -0.03 0.08 -0.04 2.39 2.47 2wwqJ1 GLN 138 HE21 -0.00 -0.09 -0.07 -0.04 6.97 6.77 2wwqJ1 GLN 138 HE22 -0.01 0.17 -0.34 -0.04 7.69 7.47 2wwqJ1 VAL 139 H 0.05 0.09 0.11 -0.55 8.24 7.94 2wwqJ1 VAL 139 HA 0.07 0.02 0.22 -0.75 4.13 3.69 2wwqJ1 VAL 139 HB 0.04 -0.14 0.16 -0.04 2.12 2.14 2wwqJ1 VAL 139 HG13 0.01 0.02 0.06 -0.04 0.97 1.02 2wwqJ1 VAL 139 HG23 0.04 0.01 -0.01 -0.04 0.95 0.95 2wwqJ1 LEU 140 H 0.07 0.04 0.32 -0.55 8.37 8.25 2wwqJ1 LEU 140 HA 0.04 0.03 0.37 -0.75 4.35 4.03 2wwqJ1 LEU 140 HB2 0.13 0.25 -0.03 -0.04 1.64 1.95 2wwqJ1 LEU 140 HB3 0.04 -0.03 0.16 -0.04 1.64 1.77 2wwqJ1 LEU 140 HG -0.05 -0.11 0.11 -0.04 1.64 1.54 2wwqJ1 LEU 140 HD13 0.00 0.00 0.11 -0.04 0.93 1.00 2wwqJ1 LEU 140 HD23 -0.36 0.02 0.04 -0.04 0.89 0.55 2wwqJ1 ASP 141 H 0.05 0.03 0.25 -0.55 8.40 8.19 2wwqJ1 ASP 141 HA 0.06 0.07 0.46 -0.75 4.63 4.46 2wwqJ1 ASP 141 HB2 0.04 0.01 0.10 -0.04 2.71 2.82 2wwqJ1 ASP 141 HB3 0.04 -0.04 0.05 -0.04 2.70 2.71 2wwqJ1 ILE 142 H 0.02 0.02 -0.34 -0.55 8.25 7.41 2wwqJ1 ILE 142 HA 0.02 0.07 0.25 -0.75 4.18 3.76 2wwqJ1 ILE 142 HB 0.01 0.07 0.02 -0.04 1.89 1.95 2wwqJ1 ILE 142 HG12 0.02 -0.19 -0.11 -0.04 1.49 1.17 2wwqJ1 ILE 142 HG13 -0.00 0.14 -0.08 -0.04 1.21 1.23 2wwqJ1 ILE 142 HG23 0.02 -0.01 -0.02 -0.04 0.93 0.87 2wwqJ1 ILE 142 HD13 0.01 0.03 -0.01 -0.04 0.88 0.86