============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 4 1.000 -17.242 48.545 112.591 -99.200 -91.000 HIS 5 0.900 -17.987 50.515 103.989 -99.200 -91.000 TRP 14 1.040 -2.359 64.458 82.515 -99.200 -91.000 TRP6 14 1.020 -0.085 64.990 82.895 -99.200 -91.000 PHE 25 1.000 -13.033 58.912 86.320 -99.200 -91.000 PHE 37 1.000 -10.335 44.301 98.877 -99.200 -91.000 HIS 44 0.900 -22.689 43.237 105.887 -99.200 -91.000 PHE 45 1.000 -17.973 36.762 108.880 -99.200 -91.000 HIS 56 0.900 -12.325 35.708 121.698 -99.200 -91.000 TYR 71 0.840 -10.880 50.018 111.923 -99.200 -91.000 TRP 110 1.040 -2.721 30.205 106.860 -99.200 -91.000 TRP6 110 1.020 -4.539 29.245 105.695 -99.200 -91.000 TRP 126 1.040 -14.643 31.960 121.119 -99.200 -91.000 TRP6 126 1.020 -12.313 32.214 120.823 -99.200 -91.000 PHE 132 1.000 -10.801 33.518 99.624 -99.200 -91.000 HIS 134 0.900 -20.082 34.344 105.280 -99.200 -91.000 TRP 138 1.040 -18.332 36.893 98.493 -99.200 -91.000 TRP6 138 1.020 -19.587 34.909 98.207 -99.200 -91.000 HIS 141 0.900 -14.968 42.717 100.200 -99.200 -91.000 TRP 181 1.040 -23.915 50.762 87.045 -99.200 -91.000 TRP6 181 1.020 -22.136 51.974 88.027 -99.200 -91.000 HIS 183 0.900 -26.109 44.492 81.146 -99.200 -91.000 HIS 192 0.900 3.573 32.060 85.844 -99.200 -91.000 HIS 195 0.900 -1.000 30.783 88.320 -99.200 -91.000 PHE 197 1.000 -11.475 34.498 88.396 -99.200 -91.000 HIS 238 0.900 -12.675 41.019 79.057 -99.200 -91.000 TYR 274 0.840 1.356 52.547 85.700 -99.200 -91.000 HIS 315 0.900 12.975 37.733 94.448 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rkbD1 GLN 11 HA -0.07 -0.01 0.11 -0.75 4.36 3.64 2rkbD1 GLN 11 HB2 -0.03 -0.03 -0.08 -0.04 2.15 1.96 2rkbD1 GLN 11 HB3 -0.04 -0.03 0.02 -0.04 2.02 1.93 2rkbD1 GLN 11 HG2 -0.03 0.02 0.02 -0.04 2.40 2.37 2rkbD1 GLN 11 HG3 -0.02 -0.01 0.02 -0.04 2.39 2.34 2rkbD1 GLN 11 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 2rkbD1 GLN 11 HE22 -0.02 0.02 -0.00 -0.04 7.69 7.65 2rkbD1 GLU 12 H -0.04 0.16 0.06 -0.55 8.60 8.23 2rkbD1 GLU 12 HA -0.07 -0.01 0.39 -0.75 4.29 3.84 2rkbD1 GLU 12 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 2rkbD1 GLU 12 HB3 -0.03 0.06 0.03 -0.04 1.99 2.01 2rkbD1 GLU 12 HG2 -0.02 0.02 0.10 -0.04 2.34 2.41 2rkbD1 GLU 12 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.30 2rkbD1 PRO 13 HA -0.32 0.06 0.45 -0.51 4.44 4.12 2rkbD1 PRO 13 HB2 -0.18 -0.16 0.05 -0.04 2.28 1.95 2rkbD1 PRO 13 HB3 0.00 0.03 0.13 -0.04 2.02 2.15 2rkbD1 PRO 13 HG2 -0.36 0.12 0.02 -0.04 2.03 1.77 2rkbD1 PRO 13 HG3 -0.16 -0.01 0.05 -0.04 2.03 1.86 2rkbD1 PRO 13 HD2 -0.10 0.03 0.21 -0.04 3.68 3.79 2rkbD1 PRO 13 HD3 -0.08 0.15 0.19 -0.04 3.65 3.88 2rkbD1 PHE 14 H -0.15 0.05 0.13 -0.55 8.34 7.82 2rkbD1 PHE 14 HA 0.07 0.25 0.60 -0.75 4.62 4.79 2rkbD1 PHE 14 HB2 0.20 -0.11 0.06 -0.04 3.15 3.26 2rkbD1 PHE 14 HB3 0.37 -0.04 0.06 -0.04 3.06 3.40 2rkbD1 PHE 14 HD2 0.06 -0.06 -0.02 -0.04 7.28 7.21 2rkbD1 PHE 14 HE2 -0.02 0.02 -0.06 -0.04 7.38 7.27 2rkbD1 PHE 14 HZ -0.05 0.07 -0.17 -0.04 7.32 7.13 2rkbD1 HIS 15 H 0.14 0.00 -0.15 -0.55 8.41 7.86 2rkbD1 HIS 15 HA 0.10 -0.00 0.51 -0.75 4.63 4.48 2rkbD1 HIS 15 HB2 0.09 -0.04 0.02 -0.04 3.26 3.29 2rkbD1 HIS 15 HB3 0.12 -0.08 -0.21 -0.04 3.20 2.98 2rkbD1 HIS 15 HD2 0.05 0.13 -0.46 -0.04 6.97 6.64 2rkbD1 HIS 15 HE1 -0.00 0.05 -0.00 -0.04 7.75 7.75 2rkbD1 VAL 16 H 0.16 0.04 0.14 -0.55 8.24 8.03 2rkbD1 VAL 16 HA -0.02 0.29 0.88 -0.75 4.13 4.53 2rkbD1 VAL 16 HB 0.04 0.03 0.02 -0.04 2.12 2.17 2rkbD1 VAL 16 HG13 0.04 0.02 -0.13 -0.04 0.97 0.86 2rkbD1 VAL 16 HG23 0.06 -0.03 -0.19 -0.04 0.95 0.75 2rkbD1 VAL 17 H 0.04 0.19 0.06 -0.55 8.24 7.98 2rkbD1 VAL 17 HA 0.11 0.03 0.50 -0.75 4.13 4.02 2rkbD1 VAL 17 HB 0.04 -0.01 0.15 -0.04 2.12 2.26 2rkbD1 VAL 17 HG13 0.05 0.01 -0.13 -0.04 0.97 0.86 2rkbD1 VAL 17 HG23 0.05 0.01 -0.00 -0.04 0.95 0.96 2rkbD1 THR 18 H 0.09 0.09 0.13 -0.55 8.28 8.04 2rkbD1 THR 18 HA 0.06 0.16 0.46 -0.75 4.39 4.32 2rkbD1 THR 18 HB 0.06 0.13 -0.09 -0.04 4.32 4.39 2rkbD1 THR 18 HG23 0.08 0.01 -0.14 -0.04 1.22 1.12 2rkbD1 PRO 19 HA 0.06 0.09 0.42 -0.51 4.44 4.50 2rkbD1 PRO 19 HB2 0.05 -0.07 0.05 -0.04 2.28 2.28 2rkbD1 PRO 19 HB3 0.05 0.05 0.05 -0.04 2.02 2.14 2rkbD1 PRO 19 HG2 0.04 0.03 0.09 -0.04 2.03 2.15 2rkbD1 PRO 19 HG3 0.04 0.11 0.07 -0.04 2.03 2.22 2rkbD1 PRO 19 HD2 0.05 0.04 0.23 -0.04 3.68 3.96 2rkbD1 PRO 19 HD3 0.05 0.21 0.23 -0.04 3.65 4.10 2rkbD1 LEU 20 H 0.08 0.23 0.07 -0.55 8.37 8.20 2rkbD1 LEU 20 HA 0.11 0.21 0.81 -0.75 4.35 4.72 2rkbD1 LEU 20 HB2 0.07 0.05 -0.03 -0.04 1.64 1.69 2rkbD1 LEU 20 HB3 0.09 0.02 0.18 -0.04 1.64 1.88 2rkbD1 LEU 20 HG 0.19 -0.03 -0.20 -0.04 1.64 1.56 2rkbD1 LEU 20 HD13 0.11 -0.00 -0.31 -0.04 0.93 0.69 2rkbD1 LEU 20 HD23 -0.06 0.02 -0.04 -0.04 0.89 0.76 2rkbD1 LEU 21 H 0.10 0.47 0.09 -0.55 8.37 8.49 2rkbD1 LEU 21 HA 0.11 0.15 0.77 -0.75 4.35 4.64 2rkbD1 LEU 21 HB2 0.05 -0.07 0.09 -0.04 1.64 1.66 2rkbD1 LEU 21 HB3 0.04 0.07 -0.00 -0.04 1.64 1.71 2rkbD1 LEU 21 HG 0.06 -0.03 -0.12 -0.04 1.64 1.52 2rkbD1 LEU 21 HD13 0.04 0.00 -0.00 -0.04 0.93 0.93 2rkbD1 LEU 21 HD23 0.06 0.02 -0.08 -0.04 0.89 0.85 2rkbD1 GLU 22 H 0.02 0.19 0.21 -0.55 8.60 8.48 2rkbD1 GLU 22 HA -0.63 0.22 0.76 -0.75 4.29 3.89 2rkbD1 GLU 22 HB2 -0.25 0.05 0.11 -0.04 2.09 1.96 2rkbD1 GLU 22 HB3 -0.16 -0.04 0.14 -0.04 1.99 1.89 2rkbD1 GLU 22 HG2 -0.46 -0.02 -0.11 -0.04 2.34 1.71 2rkbD1 GLU 22 HG3 -1.79 0.02 -0.10 -0.04 2.34 0.43 2rkbD1 SER 23 H -0.21 0.80 0.39 -0.55 8.46 8.90 2rkbD1 SER 23 HA 0.02 0.17 0.89 -0.75 4.49 4.81 2rkbD1 SER 23 HB2 -0.02 0.09 -0.00 -0.04 3.95 3.97 2rkbD1 SER 23 HB3 -0.08 0.04 0.14 -0.04 3.93 3.99 2rkbD1 TRP 24 H 0.22 0.26 0.19 -0.55 7.97 8.09 2rkbD1 TRP 24 HA -0.07 0.13 0.43 -0.75 4.62 4.36 2rkbD1 TRP 24 HB2 -0.04 0.09 0.14 -0.04 3.23 3.37 2rkbD1 TRP 24 HB3 -0.03 -0.05 0.21 -0.04 3.23 3.32 2rkbD1 TRP 24 HD1 -0.04 0.02 0.01 -0.04 7.22 7.17 2rkbD1 TRP 24 HE1 -0.02 0.04 -0.03 -0.04 10.20 10.15 2rkbD1 TRP 24 HE3 -0.01 -0.02 0.04 -0.04 7.59 7.56 2rkbD1 TRP 24 HZ2 -0.01 0.02 -0.02 -0.04 7.44 7.39 2rkbD1 TRP 24 HZ3 -0.00 0.02 0.01 -0.04 7.13 7.12 2rkbD1 TRP 24 HH2 -0.00 0.01 -0.01 -0.04 7.19 7.15 2rkbD1 ALA 25 H 0.09 0.16 0.03 -0.55 8.40 8.13 2rkbD1 ALA 25 HA -0.65 0.11 0.36 -0.75 4.34 3.40 2rkbD1 ALA 25 HB3 -0.07 0.02 0.06 -0.04 1.41 1.38 2rkbD1 LEU 26 H -0.09 0.04 -0.28 -0.55 8.37 7.49 2rkbD1 LEU 26 HA -0.24 0.03 0.33 -0.75 4.35 3.72 2rkbD1 LEU 26 HB2 -0.11 -0.02 0.06 -0.04 1.64 1.53 2rkbD1 LEU 26 HB3 -0.16 0.06 -0.06 -0.04 1.64 1.43 2rkbD1 LEU 26 HG -0.15 0.01 -0.04 -0.04 1.64 1.42 2rkbD1 LEU 26 HD13 -0.58 -0.00 -0.02 -0.04 0.93 0.29 2rkbD1 LEU 26 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 2rkbD1 SER 27 H -0.13 0.56 -0.21 -0.55 8.46 8.14 2rkbD1 SER 27 HA -0.11 0.26 0.46 -0.75 4.49 4.34 2rkbD1 SER 27 HB2 -0.06 0.09 0.25 -0.04 3.95 4.19 2rkbD1 SER 27 HB3 -0.05 -0.03 -0.14 -0.04 3.93 3.66 2rkbD1 GLN 28 H -0.29 0.71 -0.04 -0.55 8.47 8.30 2rkbD1 GLN 28 HA -0.15 0.01 0.33 -0.75 4.36 3.79 2rkbD1 GLN 28 HB2 -0.45 0.09 0.19 -0.04 2.15 1.93 2rkbD1 GLN 28 HB3 -0.30 -0.03 -0.01 -0.04 2.02 1.64 2rkbD1 GLN 28 HG2 -0.80 0.17 0.02 -0.04 2.40 1.76 2rkbD1 GLN 28 HG3 -1.28 -0.09 -0.05 -0.04 2.39 0.92 2rkbD1 GLN 28 HE21 0.10 0.00 -0.04 -0.04 6.97 6.99 2rkbD1 GLN 28 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.59 2rkbD1 VAL 29 H -0.20 0.48 -0.13 -0.55 8.24 7.84 2rkbD1 VAL 29 HA -0.09 0.02 0.36 -0.75 4.13 3.67 2rkbD1 VAL 29 HB -0.17 0.03 0.11 -0.04 2.12 2.06 2rkbD1 VAL 29 HG13 -0.04 -0.02 -0.21 -0.04 0.97 0.66 2rkbD1 VAL 29 HG23 -0.05 0.01 0.00 -0.04 0.95 0.87 2rkbD1 ALA 30 H -0.13 0.74 -0.03 -0.55 8.40 8.43 2rkbD1 ALA 30 HA -0.08 -0.03 0.41 -0.75 4.34 3.88 2rkbD1 ALA 30 HB3 -0.10 -0.03 0.01 -0.04 1.41 1.26 2rkbD1 GLY 31 H -0.08 0.55 -0.30 -0.55 8.43 8.06 2rkbD1 GLY 31 HA2 -0.05 -0.00 0.27 -0.51 4.01 3.73 2rkbD1 GLY 31 HA3 -0.04 0.06 0.55 -0.51 4.01 4.07 2rkbD1 MET 32 H -0.05 0.33 -0.03 -0.55 8.47 8.16 2rkbD1 MET 32 HA -0.01 0.09 0.43 -0.75 4.52 4.28 2rkbD1 MET 32 HB2 -0.00 0.08 -0.03 -0.04 2.15 2.16 2rkbD1 MET 32 HB3 -0.02 0.17 -0.23 -0.04 2.03 1.92 2rkbD1 MET 32 HG2 -0.04 -0.07 -0.45 -0.04 2.63 2.03 2rkbD1 MET 32 HG3 -0.02 -0.02 -0.49 -0.04 2.56 1.98 2rkbD1 MET 32 HE3 -0.04 0.05 -0.23 -0.04 2.10 1.84 2rkbD1 PRO 33 HA -0.09 -0.06 0.47 -0.51 4.44 4.25 2rkbD1 PRO 33 HB2 0.08 -0.01 0.04 -0.04 2.28 2.35 2rkbD1 PRO 33 HB3 0.00 -0.01 0.10 -0.04 2.02 2.08 2rkbD1 PRO 33 HG2 0.11 -0.07 -0.03 -0.04 2.03 1.99 2rkbD1 PRO 33 HG3 0.09 0.15 0.08 -0.04 2.03 2.31 2rkbD1 PRO 33 HD2 0.02 0.22 0.15 -0.04 3.68 4.03 2rkbD1 PRO 33 HD3 0.02 0.09 0.11 -0.04 3.65 3.82 2rkbD1 VAL 34 H -0.20 0.13 0.27 -0.55 8.24 7.89 2rkbD1 VAL 34 HA 0.00 0.30 1.04 -0.75 4.13 4.72 2rkbD1 VAL 34 HB -0.13 -0.13 0.07 -0.04 2.12 1.88 2rkbD1 VAL 34 HG13 -0.07 -0.02 -0.18 -0.04 0.97 0.66 2rkbD1 VAL 34 HG23 -0.09 0.11 -0.23 -0.04 0.95 0.70 2rkbD1 PHE 35 H 0.22 0.72 0.37 -0.55 8.34 9.10 2rkbD1 PHE 35 HA 0.01 0.27 1.03 -0.75 4.62 5.18 2rkbD1 PHE 35 HB2 0.01 -0.03 0.01 -0.04 3.15 3.09 2rkbD1 PHE 35 HB3 0.02 0.01 -0.24 -0.04 3.06 2.81 2rkbD1 PHE 35 HD2 0.01 0.03 -0.28 -0.04 7.28 7.00 2rkbD1 PHE 35 HE2 0.01 0.08 -0.07 -0.04 7.38 7.36 2rkbD1 PHE 35 HZ 0.01 0.04 -0.05 -0.04 7.32 7.28 2rkbD1 LEU 36 H 0.09 0.95 0.31 -0.55 8.37 9.18 2rkbD1 LEU 36 HA 0.06 0.24 1.01 -0.75 4.35 4.90 2rkbD1 LEU 36 HB2 0.05 -0.01 0.18 -0.04 1.64 1.82 2rkbD1 LEU 36 HB3 0.04 -0.06 -0.01 -0.04 1.64 1.57 2rkbD1 LEU 36 HG -0.00 0.05 -0.07 -0.04 1.64 1.58 2rkbD1 LEU 36 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 2rkbD1 LEU 36 HD23 -0.01 -0.00 -0.13 -0.04 0.89 0.71 2rkbD1 LYS 37 H 0.05 0.57 0.24 -0.55 8.42 8.73 2rkbD1 LYS 37 HA 0.07 0.29 0.68 -0.75 4.32 4.61 2rkbD1 LYS 37 HB2 0.05 0.08 -0.03 -0.04 1.87 1.93 2rkbD1 LYS 37 HB3 0.03 -0.21 0.21 -0.04 1.79 1.78 2rkbD1 LYS 37 HG2 0.03 -0.00 -0.07 -0.04 1.46 1.38 2rkbD1 LYS 37 HG3 0.04 -0.13 -0.18 -0.04 1.46 1.15 2rkbD1 LYS 37 HD2 0.06 0.15 -0.19 -0.04 1.69 1.67 2rkbD1 LYS 37 HD3 0.06 0.03 -0.12 -0.04 1.68 1.60 2rkbD1 LYS 37 HE2 0.04 0.05 -0.04 -0.04 2.99 2.99 2rkbD1 LYS 37 HE3 0.05 -0.14 -0.10 -0.04 2.99 2.76 2rkbD1 CYS 38 H 0.06 0.77 0.14 -0.55 8.50 8.92 2rkbD1 CYS 38 HA 0.05 -0.02 0.57 -0.75 4.58 4.42 2rkbD1 CYS 38 HB2 0.05 0.11 0.24 -0.04 2.97 3.32 2rkbD1 CYS 38 HB3 0.04 -0.07 0.10 -0.04 2.97 3.00 2rkbD1 GLU 39 H 0.06 0.46 0.26 -0.55 8.60 8.84 2rkbD1 GLU 39 HA 0.08 0.14 0.38 -0.75 4.29 4.14 2rkbD1 GLU 39 HB2 0.13 0.09 -0.06 -0.04 2.09 2.20 2rkbD1 GLU 39 HB3 0.20 -0.23 0.10 -0.04 1.99 2.03 2rkbD1 GLU 39 HG2 0.05 0.13 -0.13 -0.04 2.34 2.36 2rkbD1 GLU 39 HG3 0.09 -0.11 -0.03 -0.04 2.34 2.24 2rkbD1 ASN 40 H 0.05 0.08 -0.42 -0.55 8.53 7.69 2rkbD1 ASN 40 HA 0.04 0.10 0.39 -0.75 4.76 4.53 2rkbD1 ASN 40 HB2 0.03 0.10 0.01 -0.04 2.88 2.98 2rkbD1 ASN 40 HB3 0.04 -0.15 -0.03 -0.04 2.79 2.60 2rkbD1 ASN 40 HD21 0.03 0.06 -0.11 -0.04 7.03 6.97 2rkbD1 ASN 40 HD22 0.03 0.02 -0.16 -0.04 7.74 7.60 2rkbD1 VAL 41 H 0.04 0.30 -0.52 -0.55 8.24 7.51 2rkbD1 VAL 41 HA 0.01 0.26 0.84 -0.75 4.13 4.49 2rkbD1 VAL 41 HB 0.02 0.03 0.15 -0.04 2.12 2.28 2rkbD1 VAL 41 HG13 0.03 -0.02 -0.10 -0.04 0.97 0.84 2rkbD1 VAL 41 HG23 0.04 0.01 0.01 -0.04 0.95 0.97 2rkbD1 GLN 42 H 0.02 0.19 -0.62 -0.55 8.47 7.51 2rkbD1 GLN 42 HA 0.03 0.19 0.60 -0.75 4.36 4.42 2rkbD1 GLN 42 HB2 0.01 0.02 -0.05 -0.04 2.15 2.09 2rkbD1 GLN 42 HB3 0.01 -0.11 0.01 -0.04 2.02 1.90 2rkbD1 GLN 42 HG2 0.07 0.01 -0.09 -0.04 2.40 2.36 2rkbD1 GLN 42 HG3 0.09 -0.15 -0.12 -0.04 2.39 2.17 2rkbD1 GLN 42 HE21 0.22 0.16 0.05 -0.04 6.97 7.36 2rkbD1 GLN 42 HE22 0.12 -0.12 0.02 -0.04 7.69 7.67 2rkbD1 PRO 43 HA -0.15 0.12 0.34 -0.51 4.44 4.24 2rkbD1 PRO 43 HB2 -0.90 0.03 -0.01 -0.04 2.28 1.36 2rkbD1 PRO 43 HB3 -0.12 0.10 0.10 -0.04 2.02 2.06 2rkbD1 PRO 43 HG2 -0.06 -0.16 0.08 -0.04 2.03 1.85 2rkbD1 PRO 43 HG3 0.05 0.41 0.16 -0.04 2.03 2.61 2rkbD1 PRO 43 HD2 0.03 -0.09 0.28 -0.04 3.68 3.86 2rkbD1 PRO 43 HD3 0.01 0.23 0.15 -0.04 3.65 4.00 2rkbD1 SER 44 H -0.24 0.00 -0.24 -0.55 8.46 7.44 2rkbD1 SER 44 HA -0.29 0.31 0.62 -0.75 4.49 4.38 2rkbD1 SER 44 HB2 -0.09 -0.03 -0.05 -0.04 3.95 3.74 2rkbD1 SER 44 HB3 -0.23 0.10 0.02 -0.04 3.93 3.78 2rkbD1 GLY 45 H -0.09 0.64 -0.30 -0.55 8.43 8.14 2rkbD1 GLY 45 HA2 -0.03 0.21 0.28 -0.51 4.01 3.96 2rkbD1 GLY 45 HA3 -0.04 0.08 0.78 -0.51 4.01 4.32 2rkbD1 SER 46 H -0.06 0.16 -0.05 -0.55 8.46 7.95 2rkbD1 SER 46 HA 0.03 0.43 0.60 -0.75 4.49 4.80 2rkbD1 SER 46 HB2 -0.02 0.08 0.22 -0.04 3.95 4.19 2rkbD1 SER 46 HB3 -0.04 -0.02 -0.18 -0.04 3.93 3.65 2rkbD1 PHE 47 H 0.23 0.25 0.23 -0.55 8.34 8.50 2rkbD1 PHE 47 HA 0.01 0.19 0.45 -0.75 4.62 4.52 2rkbD1 PHE 47 HB2 -0.07 0.08 0.12 -0.04 3.15 3.24 2rkbD1 PHE 47 HB3 -0.04 0.05 0.16 -0.04 3.06 3.19 2rkbD1 PHE 47 HD2 -0.27 0.06 -0.03 -0.04 7.28 7.01 2rkbD1 PHE 47 HE2 -0.30 -0.03 -0.03 -0.04 7.38 6.98 2rkbD1 PHE 47 HZ -0.06 -0.11 0.03 -0.04 7.32 7.15 2rkbD1 LYS 48 H -0.85 0.03 -0.40 -0.55 8.42 6.65 2rkbD1 LYS 48 HA -0.31 0.00 0.33 -0.75 4.32 3.59 2rkbD1 LYS 48 HB2 -0.22 0.09 -0.11 -0.04 1.87 1.59 2rkbD1 LYS 48 HB3 -0.13 0.07 -0.07 -0.04 1.79 1.61 2rkbD1 LYS 48 HG2 -1.11 -0.07 0.00 -0.04 1.46 0.24 2rkbD1 LYS 48 HG3 -0.30 -0.07 -0.18 -0.04 1.46 0.87 2rkbD1 LYS 48 HD2 -0.09 0.13 0.05 -0.04 1.69 1.75 2rkbD1 LYS 48 HD3 -0.25 -0.03 0.04 -0.04 1.68 1.40 2rkbD1 LYS 48 HE2 -0.06 -0.11 -0.07 -0.04 2.99 2.72 2rkbD1 LYS 48 HE3 0.04 0.06 0.06 -0.04 2.99 3.11 2rkbD1 ILE 49 H -0.05 0.28 -0.34 -0.55 8.25 7.59 2rkbD1 ILE 49 HA 0.11 0.04 0.26 -0.75 4.18 3.84 2rkbD1 ILE 49 HB -0.01 -0.07 0.06 -0.04 1.89 1.82 2rkbD1 ILE 49 HG12 0.14 0.15 -0.17 -0.04 1.49 1.57 2rkbD1 ILE 49 HG13 0.30 -0.04 -0.18 -0.04 1.21 1.25 2rkbD1 ILE 49 HG23 0.11 0.05 -0.09 -0.04 0.93 0.95 2rkbD1 ILE 49 HD13 0.32 0.01 0.01 -0.04 0.88 1.17 2rkbD1 ARG 50 H 0.15 0.57 -0.32 -0.55 8.46 8.30 2rkbD1 ARG 50 HA 0.04 0.09 0.38 -0.75 4.34 4.10 2rkbD1 ARG 50 HB2 0.39 -0.10 0.12 -0.04 1.90 2.27 2rkbD1 ARG 50 HB3 0.01 0.21 -0.31 -0.04 1.80 1.67 2rkbD1 ARG 50 HG2 -0.53 0.06 -0.01 -0.04 1.67 1.16 2rkbD1 ARG 50 HG3 0.06 -0.05 0.10 -0.04 1.67 1.73 2rkbD1 ARG 50 HD2 0.14 -0.11 0.10 -0.04 3.22 3.30 2rkbD1 ARG 50 HD3 -0.04 0.08 0.07 -0.04 3.22 3.29 2rkbD1 GLY 51 H 0.28 0.10 -0.02 -0.55 8.43 8.24 2rkbD1 GLY 51 HA2 -0.09 0.06 0.60 -0.51 4.01 4.06 2rkbD1 GLY 51 HA3 -0.68 0.04 0.44 -0.51 4.01 3.30 2rkbD1 ILE 52 H 0.05 0.47 0.02 -0.55 8.25 8.24 2rkbD1 ILE 52 HA 0.02 0.04 0.35 -0.75 4.18 3.83 2rkbD1 ILE 52 HB 0.06 0.06 -0.10 -0.04 1.89 1.86 2rkbD1 ILE 52 HG12 -0.10 0.12 -0.05 -0.04 1.49 1.42 2rkbD1 ILE 52 HG13 0.00 -0.07 0.04 -0.04 1.21 1.13 2rkbD1 ILE 52 HG23 0.06 0.03 -0.30 -0.04 0.93 0.67 2rkbD1 ILE 52 HD13 -0.01 -0.03 -0.01 -0.04 0.88 0.79 2rkbD1 GLY 53 H 0.17 0.32 -0.42 -0.55 8.43 7.95 2rkbD1 GLY 53 HA2 0.32 0.03 0.39 -0.51 4.01 4.25 2rkbD1 GLY 53 HA3 0.31 0.17 0.37 -0.51 4.01 4.35 2rkbD1 HIS 54 H 0.20 0.42 -0.19 -0.55 8.41 8.30 2rkbD1 HIS 54 HA -0.04 0.09 0.43 -0.75 4.63 4.35 2rkbD1 HIS 54 HB2 0.03 0.05 0.19 -0.04 3.26 3.49 2rkbD1 HIS 54 HB3 0.01 0.07 0.21 -0.04 3.20 3.45 2rkbD1 HIS 54 HD2 -0.04 0.07 0.03 -0.04 6.97 6.98 2rkbD1 HIS 54 HE1 -0.01 -0.05 -0.04 -0.04 7.75 7.61 2rkbD1 PHE 55 H 0.17 0.51 -0.22 -0.55 8.34 8.25 2rkbD1 PHE 55 HA -0.24 -0.04 0.32 -0.75 4.62 3.90 2rkbD1 PHE 55 HB2 -0.17 -0.08 -0.05 -0.04 3.15 2.81 2rkbD1 PHE 55 HB3 -0.10 0.14 0.12 -0.04 3.06 3.17 2rkbD1 PHE 55 HD2 -0.35 -0.07 -0.17 -0.04 7.28 6.65 2rkbD1 PHE 55 HE2 -0.83 -0.01 -0.13 -0.04 7.38 6.37 2rkbD1 PHE 55 HZ -0.22 0.11 0.01 -0.04 7.32 7.17 2rkbD1 CYS 56 H 0.17 0.59 -0.16 -0.55 8.50 8.55 2rkbD1 CYS 56 HA -0.02 0.00 0.36 -0.75 4.58 4.17 2rkbD1 CYS 56 HB2 0.18 0.12 0.08 -0.04 2.97 3.31 2rkbD1 CYS 56 HB3 0.09 0.06 -0.13 -0.04 2.97 2.95 2rkbD1 GLN 57 H -0.04 0.47 -0.21 -0.55 8.47 8.15 2rkbD1 GLN 57 HA -0.04 0.08 0.38 -0.75 4.36 4.03 2rkbD1 GLN 57 HB2 -0.17 0.03 0.15 -0.04 2.15 2.12 2rkbD1 GLN 57 HB3 -0.15 -0.00 0.01 -0.04 2.02 1.84 2rkbD1 GLN 57 HG2 -0.22 0.03 -0.01 -0.04 2.40 2.15 2rkbD1 GLN 57 HG3 -0.19 0.19 0.08 -0.04 2.39 2.43 2rkbD1 GLN 57 HE21 -0.59 0.43 -0.36 -0.04 6.97 6.41 2rkbD1 GLN 57 HE22 -0.65 -0.02 -0.11 -0.04 7.69 6.86 2rkbD1 GLU 58 H -0.34 0.50 -0.25 -0.55 8.60 7.98 2rkbD1 GLU 58 HA -0.21 0.04 0.48 -0.75 4.29 3.84 2rkbD1 GLU 58 HB2 -0.48 0.12 0.18 -0.04 2.09 1.87 2rkbD1 GLU 58 HB3 -0.29 -0.07 -0.01 -0.04 1.99 1.58 2rkbD1 GLU 58 HG2 -0.82 0.19 0.05 -0.04 2.34 1.71 2rkbD1 GLU 58 HG3 -0.37 -0.12 0.00 -0.04 2.34 1.81 2rkbD1 MET 59 H -0.39 0.52 -0.08 -0.55 8.47 7.98 2rkbD1 MET 59 HA -0.23 -0.00 0.34 -0.75 4.52 3.88 2rkbD1 MET 59 HB2 -0.20 0.14 0.08 -0.04 2.15 2.12 2rkbD1 MET 59 HB3 -0.16 -0.01 -0.02 -0.04 2.03 1.79 2rkbD1 MET 59 HG2 -1.01 0.28 0.04 -0.04 2.63 1.89 2rkbD1 MET 59 HG3 -0.41 -0.07 -0.10 -0.04 2.56 1.94 2rkbD1 MET 59 HE3 -0.47 0.01 -0.11 -0.04 2.10 1.48 2rkbD1 ALA 60 H -0.13 0.45 -0.44 -0.55 8.40 7.74 2rkbD1 ALA 60 HA -0.07 0.08 0.44 -0.75 4.34 4.03 2rkbD1 ALA 60 HB3 -0.04 0.07 0.11 -0.04 1.41 1.51 2rkbD1 LYS 61 H -0.10 0.51 -0.01 -0.55 8.42 8.27 2rkbD1 LYS 61 HA -0.05 0.01 0.41 -0.75 4.32 3.93 2rkbD1 LYS 61 HB2 -0.10 0.12 0.22 -0.04 1.87 2.07 2rkbD1 LYS 61 HB3 -0.06 -0.08 0.04 -0.04 1.79 1.65 2rkbD1 LYS 61 HG2 -0.05 -0.04 0.07 -0.04 1.46 1.40 2rkbD1 LYS 61 HG3 -0.08 0.23 0.13 -0.04 1.46 1.70 2rkbD1 LYS 61 HD2 -0.09 -0.05 0.01 -0.04 1.69 1.52 2rkbD1 LYS 61 HD3 -0.05 -0.05 0.02 -0.04 1.68 1.55 2rkbD1 LYS 61 HE2 -0.03 -0.06 -0.01 -0.04 2.99 2.84 2rkbD1 LYS 61 HE3 -0.04 -0.00 0.00 -0.04 2.99 2.91 2rkbD1 LYS 62 H -0.10 0.56 -0.25 -0.55 8.42 8.07 2rkbD1 LYS 62 HA -0.05 -0.03 0.36 -0.75 4.32 3.84 2rkbD1 LYS 62 HB2 -0.11 0.02 0.06 -0.04 1.87 1.80 2rkbD1 LYS 62 HB3 -0.09 0.08 0.00 -0.04 1.79 1.74 2rkbD1 LYS 62 HG2 -0.04 0.02 0.07 -0.04 1.46 1.47 2rkbD1 LYS 62 HG3 -0.05 -0.04 0.07 -0.04 1.46 1.40 2rkbD1 LYS 62 HD2 -0.04 -0.06 -0.00 -0.04 1.69 1.54 2rkbD1 LYS 62 HD3 -0.09 -0.04 -0.03 -0.04 1.68 1.47 2rkbD1 LYS 62 HE2 -0.07 -0.10 -0.02 -0.04 2.99 2.76 2rkbD1 LYS 62 HE3 -0.10 0.05 -0.04 -0.04 2.99 2.85 2rkbD1 GLY 63 H -0.05 0.48 -0.89 -0.55 8.43 7.42 2rkbD1 GLY 63 HA2 -0.03 0.04 0.28 -0.51 4.01 3.79 2rkbD1 GLY 63 HA3 -0.02 -0.02 0.61 -0.51 4.01 4.07 2rkbD1 CYS 64 H -0.06 0.41 0.19 -0.55 8.50 8.49 2rkbD1 CYS 64 HA -0.02 0.08 0.55 -0.75 4.58 4.44 2rkbD1 CYS 64 HB2 -0.07 0.01 -0.09 -0.04 2.97 2.78 2rkbD1 CYS 64 HB3 -0.08 -0.07 -0.29 -0.04 2.97 2.50 2rkbD1 ARG 65 H -0.03 0.47 0.38 -0.55 8.46 8.73 2rkbD1 ARG 65 HA -0.07 0.23 0.90 -0.75 4.34 4.64 2rkbD1 ARG 65 HB2 0.03 -0.09 0.12 -0.04 1.90 1.92 2rkbD1 ARG 65 HB3 -0.01 -0.06 0.11 -0.04 1.80 1.80 2rkbD1 ARG 65 HG2 0.02 -0.10 0.03 -0.04 1.67 1.58 2rkbD1 ARG 65 HG3 -0.02 0.06 -0.01 -0.04 1.67 1.66 2rkbD1 ARG 65 HD2 -0.01 0.06 -0.42 -0.04 3.22 2.81 2rkbD1 ARG 65 HD3 0.03 -0.12 0.07 -0.04 3.22 3.16 2rkbD1 HIS 66 H -0.17 0.38 0.09 -0.55 8.41 8.17 2rkbD1 HIS 66 HA -0.44 0.22 0.64 -0.75 4.63 4.30 2rkbD1 HIS 66 HB2 -0.83 -0.03 -0.47 -0.04 3.26 1.89 2rkbD1 HIS 66 HB3 -2.27 -0.09 -0.14 -0.04 3.20 0.65 2rkbD1 HIS 66 HD2 -1.11 0.03 -0.46 -0.04 6.97 5.39 2rkbD1 HIS 66 HE1 -0.09 -0.06 -0.11 -0.04 7.75 7.45 2rkbD1 LEU 67 H -0.38 0.75 0.21 -0.55 8.37 8.40 2rkbD1 LEU 67 HA -0.04 0.22 1.03 -0.75 4.35 4.80 2rkbD1 LEU 67 HB2 -0.12 0.07 0.09 -0.04 1.64 1.65 2rkbD1 LEU 67 HB3 -0.01 -0.09 -0.02 -0.04 1.64 1.48 2rkbD1 LEU 67 HG -0.10 0.02 -0.25 -0.04 1.64 1.27 2rkbD1 LEU 67 HD13 -0.03 0.01 -0.10 -0.04 0.93 0.76 2rkbD1 LEU 67 HD23 0.03 0.00 -0.06 -0.04 0.89 0.82 2rkbD1 VAL 68 H 0.08 0.68 0.40 -0.55 8.24 8.84 2rkbD1 VAL 68 HA 0.09 0.30 1.10 -0.75 4.13 4.87 2rkbD1 VAL 68 HB 0.38 0.03 -0.16 -0.04 2.12 2.33 2rkbD1 VAL 68 HG13 0.22 0.03 -0.21 -0.04 0.97 0.96 2rkbD1 VAL 68 HG23 0.18 -0.02 -0.01 -0.04 0.95 1.06 2rkbD1 CYS 69 H 0.08 0.62 0.43 -0.55 8.50 9.08 2rkbD1 CYS 69 HA 0.05 0.09 0.78 -0.75 4.58 4.75 2rkbD1 CYS 69 HB2 0.03 0.13 -0.20 -0.04 2.97 2.88 2rkbD1 CYS 69 HB3 0.05 0.06 -0.02 -0.04 2.97 3.02 2rkbD1 SER 70 H 0.10 0.17 0.16 -0.55 8.46 8.35 2rkbD1 SER 70 HA 0.10 0.41 0.98 -0.75 4.49 5.22 2rkbD1 SER 70 HB2 -0.07 0.00 0.14 -0.04 3.95 3.98 2rkbD1 SER 70 HB3 -0.04 0.08 0.04 -0.04 3.93 3.97 2rkbD1 SER 71 H 0.13 0.17 -0.14 -0.55 8.46 8.08 2rkbD1 SER 71 HA 0.21 0.16 0.92 -0.75 4.49 5.01 2rkbD1 SER 71 HB2 0.11 0.07 0.05 -0.04 3.95 4.13 2rkbD1 SER 71 HB3 0.07 0.11 0.04 -0.04 3.93 4.12 2rkbD1 GLY 72 H 0.11 0.19 0.11 -0.55 8.43 8.29 2rkbD1 GLY 72 HA2 0.07 0.27 0.56 -0.51 4.01 4.39 2rkbD1 GLY 72 HA3 0.07 0.05 0.25 -0.51 4.01 3.87 2rkbD1 GLY 73 H 0.03 -0.09 -0.25 -0.55 8.43 7.57 2rkbD1 GLY 73 HA2 0.01 0.25 0.52 -0.51 4.01 4.28 2rkbD1 GLY 73 HA3 -0.00 -0.08 0.37 -0.51 4.01 3.79 2rkbD1 ASN 74 H -0.01 0.10 0.15 -0.55 8.53 8.23 2rkbD1 ASN 74 HA -0.03 0.25 0.43 -0.75 4.76 4.66 2rkbD1 ASN 74 HB2 -0.06 -0.05 0.10 -0.04 2.88 2.84 2rkbD1 ASN 74 HB3 -0.09 0.07 -0.01 -0.04 2.79 2.72 2rkbD1 ASN 74 HD21 -0.00 -0.04 0.12 -0.04 7.03 7.07 2rkbD1 ASN 74 HD22 -0.01 0.02 0.09 -0.04 7.74 7.80 2rkbD1 ALA 75 H -0.01 -0.01 -0.18 -0.55 8.40 7.65 2rkbD1 ALA 75 HA -0.03 0.09 0.37 -0.75 4.34 4.02 2rkbD1 ALA 75 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 2rkbD1 GLY 76 H 0.02 -0.09 -0.50 -0.55 8.43 7.32 2rkbD1 GLY 76 HA2 0.03 0.02 0.31 -0.51 4.01 3.86 2rkbD1 GLY 76 HA3 0.04 0.38 0.20 -0.51 4.01 4.12 2rkbD1 ILE 77 H 0.01 0.39 -0.22 -0.55 8.25 7.88 2rkbD1 ILE 77 HA 0.03 0.11 0.33 -0.75 4.18 3.89 2rkbD1 ILE 77 HB -0.01 -0.06 0.12 -0.04 1.89 1.90 2rkbD1 ILE 77 HG12 0.01 0.05 -0.07 -0.04 1.49 1.45 2rkbD1 ILE 77 HG13 0.01 0.15 -0.03 -0.04 1.21 1.29 2rkbD1 ILE 77 HG23 -0.00 0.02 -0.06 -0.04 0.93 0.86 2rkbD1 ILE 77 HD13 -0.00 -0.04 -0.04 -0.04 0.88 0.76 2rkbD1 ALA 78 H -0.00 0.41 -0.31 -0.55 8.40 7.95 2rkbD1 ALA 78 HA 0.05 0.03 0.37 -0.75 4.34 4.04 2rkbD1 ALA 78 HB3 0.00 -0.01 -0.05 -0.04 1.41 1.31 2rkbD1 ALA 79 H 0.03 0.60 -0.13 -0.55 8.40 8.35 2rkbD1 ALA 79 HA 0.06 -0.00 0.26 -0.75 4.34 3.90 2rkbD1 ALA 79 HB3 0.02 0.02 0.01 -0.04 1.41 1.41 2rkbD1 ALA 80 H 0.03 0.68 -0.16 -0.55 8.40 8.40 2rkbD1 ALA 80 HA -0.02 0.00 0.28 -0.75 4.34 3.84 2rkbD1 ALA 80 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 2rkbD1 TYR 81 H 0.13 0.54 -0.17 -0.55 8.29 8.23 2rkbD1 TYR 81 HA -0.09 0.08 0.42 -0.75 4.56 4.21 2rkbD1 TYR 81 HB2 -0.04 0.04 0.11 -0.04 3.06 3.12 2rkbD1 TYR 81 HB3 -0.04 -0.01 0.19 -0.04 2.98 3.09 2rkbD1 TYR 81 HD2 -0.05 -0.00 -0.10 -0.04 7.15 6.95 2rkbD1 TYR 81 HE2 -0.02 0.04 -0.04 -0.04 6.85 6.79 2rkbD1 ALA 82 H 0.11 0.68 -0.05 -0.55 8.40 8.60 2rkbD1 ALA 82 HA -0.45 -0.00 0.37 -0.75 4.34 3.51 2rkbD1 ALA 82 HB3 0.21 -0.02 0.04 -0.04 1.41 1.60 2rkbD1 ALA 83 H -0.06 0.68 -0.16 -0.55 8.40 8.31 2rkbD1 ALA 83 HA -0.09 -0.03 0.31 -0.75 4.34 3.78 2rkbD1 ALA 83 HB3 -0.10 0.07 -0.01 -0.04 1.41 1.33 2rkbD1 ARG 84 H -0.20 0.66 -0.08 -0.55 8.46 8.30 2rkbD1 ARG 84 HA -0.17 0.01 0.40 -0.75 4.34 3.82 2rkbD1 ARG 84 HB2 -0.16 0.22 0.20 -0.04 1.90 2.11 2rkbD1 ARG 84 HB3 -0.32 -0.00 0.16 -0.04 1.80 1.60 2rkbD1 ARG 84 HG2 -0.16 -0.07 -0.06 -0.04 1.67 1.34 2rkbD1 ARG 84 HG3 -0.12 -0.02 0.06 -0.04 1.67 1.54 2rkbD1 ARG 84 HD2 -0.08 -0.08 -0.06 -0.04 3.22 2.96 2rkbD1 ARG 84 HD3 -0.09 0.21 -0.05 -0.04 3.22 3.25 2rkbD1 LYS 85 H -0.57 0.62 -0.04 -0.55 8.42 7.87 2rkbD1 LYS 85 HA -0.36 -0.02 0.39 -0.75 4.32 3.58 2rkbD1 LYS 85 HB2 -1.53 0.09 0.10 -0.04 1.87 0.49 2rkbD1 LYS 85 HB3 -0.90 -0.04 0.08 -0.04 1.79 0.89 2rkbD1 LYS 85 HG2 -1.17 0.15 0.08 -0.04 1.46 0.47 2rkbD1 LYS 85 HG3 -1.15 -0.10 -0.00 -0.04 1.46 0.17 2rkbD1 LYS 85 HD2 -0.29 -0.01 0.03 -0.04 1.69 1.38 2rkbD1 LYS 85 HD3 -0.37 0.01 0.02 -0.04 1.68 1.30 2rkbD1 LYS 85 HE2 -0.51 0.01 -0.01 -0.04 2.99 2.44 2rkbD1 LYS 85 HE3 -0.26 -0.03 -0.00 -0.04 2.99 2.65 2rkbD1 LEU 86 H -0.24 0.33 -0.79 -0.55 8.37 7.13 2rkbD1 LEU 86 HA 0.02 0.10 0.76 -0.75 4.35 4.47 2rkbD1 LEU 86 HB2 -0.06 0.09 0.11 -0.04 1.64 1.73 2rkbD1 LEU 86 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.57 2rkbD1 LEU 86 HG 0.26 0.08 -0.14 -0.04 1.64 1.80 2rkbD1 LEU 86 HD13 0.10 -0.06 -0.33 -0.04 0.93 0.61 2rkbD1 LEU 86 HD23 0.18 -0.01 -0.03 -0.04 0.89 1.00 2rkbD1 GLY 87 H -0.14 0.56 -0.08 -0.55 8.43 8.22 2rkbD1 GLY 87 HA2 -0.10 -0.02 0.33 -0.51 4.01 3.71 2rkbD1 GLY 87 HA3 -0.08 -0.02 0.43 -0.51 4.01 3.83 2rkbD1 ILE 88 H -0.13 0.47 -0.16 -0.55 8.25 7.88 2rkbD1 ILE 88 HA -0.16 0.24 0.89 -0.75 4.18 4.40 2rkbD1 ILE 88 HB -0.14 -0.11 -0.07 -0.04 1.89 1.54 2rkbD1 ILE 88 HG12 -0.10 0.08 -0.15 -0.04 1.49 1.28 2rkbD1 ILE 88 HG13 -0.08 0.14 -0.42 -0.04 1.21 0.81 2rkbD1 ILE 88 HG23 -0.23 0.05 -0.40 -0.04 0.93 0.31 2rkbD1 ILE 88 HD13 -0.07 -0.04 -0.13 -0.04 0.88 0.61 2rkbD1 PRO 89 HA -0.28 0.04 0.45 -0.51 4.44 4.14 2rkbD1 PRO 89 HB2 -1.51 -0.05 0.11 -0.04 2.28 0.78 2rkbD1 PRO 89 HB3 -0.43 -0.03 0.08 -0.04 2.02 1.59 2rkbD1 PRO 89 HG2 -0.21 0.02 0.13 -0.04 2.03 1.93 2rkbD1 PRO 89 HG3 -0.19 0.01 0.09 -0.04 2.03 1.90 2rkbD1 PRO 89 HD2 -0.33 0.46 0.30 -0.04 3.68 4.08 2rkbD1 PRO 89 HD3 -0.19 0.22 0.27 -0.04 3.65 3.92 2rkbD1 ALA 90 H -0.20 0.22 0.26 -0.55 8.40 8.13 2rkbD1 ALA 90 HA -0.19 0.28 0.99 -0.75 4.34 4.67 2rkbD1 ALA 90 HB3 -0.09 0.00 -0.01 -0.04 1.41 1.27 2rkbD1 THR 91 H -0.01 0.71 0.33 -0.55 8.28 8.77 2rkbD1 THR 91 HA 0.07 0.19 1.11 -0.75 4.39 5.00 2rkbD1 THR 91 HB 0.20 0.01 0.11 -0.04 4.32 4.60 2rkbD1 THR 91 HG23 0.18 -0.04 -0.27 -0.04 1.22 1.06 2rkbD1 ILE 92 H 0.06 0.83 0.28 -0.55 8.25 8.87 2rkbD1 ILE 92 HA 0.06 0.22 0.99 -0.75 4.18 4.70 2rkbD1 ILE 92 HB 0.05 -0.00 0.06 -0.04 1.89 1.95 2rkbD1 ILE 92 HG12 0.03 0.07 -0.20 -0.04 1.49 1.34 2rkbD1 ILE 92 HG13 0.03 -0.03 -0.15 -0.04 1.21 1.03 2rkbD1 ILE 92 HG23 0.07 -0.04 -0.27 -0.04 0.93 0.64 2rkbD1 ILE 92 HD13 0.04 0.02 -0.19 -0.04 0.88 0.70 2rkbD1 VAL 93 H 0.06 0.63 0.29 -0.55 8.24 8.67 2rkbD1 VAL 93 HA 0.04 0.37 1.14 -0.75 4.13 4.93 2rkbD1 VAL 93 HB 0.04 -0.01 -0.03 -0.04 2.12 2.08 2rkbD1 VAL 93 HG13 0.04 -0.02 -0.05 -0.04 0.97 0.90 2rkbD1 VAL 93 HG23 -0.04 -0.02 -0.09 -0.04 0.95 0.76 2rkbD1 LEU 94 H 0.04 0.41 0.16 -0.55 8.37 8.44 2rkbD1 LEU 94 HA 0.10 0.14 0.87 -0.75 4.35 4.71 2rkbD1 LEU 94 HB2 0.07 0.07 -0.08 -0.04 1.64 1.66 2rkbD1 LEU 94 HB3 0.13 -0.05 0.09 -0.04 1.64 1.77 2rkbD1 LEU 94 HG 0.10 -0.10 -0.12 -0.04 1.64 1.48 2rkbD1 LEU 94 HD13 0.17 0.02 -0.55 -0.04 0.93 0.53 2rkbD1 LEU 94 HD23 0.07 0.01 -0.34 -0.04 0.89 0.58 2rkbD1 PRO 95 HA 0.02 0.35 0.33 -0.51 4.44 4.62 2rkbD1 PRO 95 HB2 0.07 0.07 -0.33 -0.04 2.28 2.05 2rkbD1 PRO 95 HB3 0.06 0.01 -0.57 -0.04 2.02 1.48 2rkbD1 PRO 95 HG2 0.13 -0.04 -0.03 -0.04 2.03 2.04 2rkbD1 PRO 95 HG3 0.23 -0.06 -0.02 -0.04 2.03 2.14 2rkbD1 PRO 95 HD2 0.22 0.06 0.21 -0.04 3.68 4.12 2rkbD1 PRO 95 HD3 0.22 0.14 0.18 -0.04 3.65 4.15 2rkbD1 GLU 96 H 0.02 0.85 0.10 -0.55 8.60 9.03 2rkbD1 GLU 96 HA 0.03 0.09 0.29 -0.75 4.29 3.95 2rkbD1 GLU 96 HB2 0.02 -0.04 0.05 -0.04 2.09 2.08 2rkbD1 GLU 96 HB3 0.02 0.02 0.04 -0.04 1.99 2.02 2rkbD1 GLU 96 HG2 0.01 0.10 -0.14 -0.04 2.34 2.28 2rkbD1 GLU 96 HG3 0.01 0.11 -0.12 -0.04 2.34 2.30 2rkbD1 SER 97 H 0.05 0.05 -0.40 -0.55 8.46 7.61 2rkbD1 SER 97 HA 0.03 0.12 0.44 -0.75 4.49 4.33 2rkbD1 SER 97 HB2 0.04 -0.03 0.06 -0.04 3.95 3.99 2rkbD1 SER 97 HB3 0.04 0.06 0.10 -0.04 3.93 4.08 2rkbD1 THR 98 H 0.05 0.44 -0.47 -0.55 8.28 7.75 2rkbD1 THR 98 HA 0.05 -0.14 0.31 -0.75 4.39 3.86 2rkbD1 THR 98 HB 0.05 0.11 -0.06 -0.04 4.32 4.37 2rkbD1 THR 98 HG23 0.05 0.00 -0.15 -0.04 1.22 1.08 2rkbD1 SER 99 H 0.03 0.00 0.17 -0.55 8.46 8.12 2rkbD1 SER 99 HA 0.02 0.20 0.53 -0.75 4.49 4.49 2rkbD1 SER 99 HB2 0.02 0.13 0.15 -0.04 3.95 4.21 2rkbD1 SER 99 HB3 0.02 -0.07 0.15 -0.04 3.93 3.99 2rkbD1 LEU 100 H 0.02 0.22 0.20 -0.55 8.37 8.27 2rkbD1 LEU 100 HA 0.02 0.14 0.40 -0.75 4.35 4.16 2rkbD1 LEU 100 HB2 0.02 0.06 0.18 -0.04 1.64 1.86 2rkbD1 LEU 100 HB3 0.01 -0.01 0.06 -0.04 1.64 1.67 2rkbD1 LEU 100 HG 0.01 0.05 0.03 -0.04 1.64 1.69 2rkbD1 LEU 100 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 2rkbD1 LEU 100 HD23 0.02 0.02 0.04 -0.04 0.89 0.92 2rkbD1 GLN 101 H 0.02 0.08 -0.15 -0.55 8.47 7.87 2rkbD1 GLN 101 HA 0.01 0.13 0.36 -0.75 4.36 4.11 2rkbD1 GLN 101 HB2 0.01 0.07 0.02 -0.04 2.15 2.20 2rkbD1 GLN 101 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 2rkbD1 GLN 101 HG2 0.02 -0.16 -0.02 -0.04 2.40 2.20 2rkbD1 GLN 101 HG3 0.01 0.05 -0.21 -0.04 2.39 2.20 2rkbD1 GLN 101 HE21 0.01 0.00 -0.04 -0.04 6.97 6.90 2rkbD1 GLN 101 HE22 0.01 -0.01 -0.08 -0.04 7.69 7.57 2rkbD1 VAL 102 H 0.02 0.14 -0.42 -0.55 8.24 7.43 2rkbD1 VAL 102 HA 0.02 0.07 0.45 -0.75 4.13 3.91 2rkbD1 VAL 102 HB 0.03 0.21 0.07 -0.04 2.12 2.39 2rkbD1 VAL 102 HG13 0.04 0.01 -0.08 -0.04 0.97 0.89 2rkbD1 VAL 102 HG23 0.02 -0.05 0.02 -0.04 0.95 0.90 2rkbD1 VAL 103 H 0.02 0.37 -0.11 -0.55 8.24 7.98 2rkbD1 VAL 103 HA 0.03 0.03 0.31 -0.75 4.13 3.74 2rkbD1 VAL 103 HB 0.02 0.08 0.15 -0.04 2.12 2.33 2rkbD1 VAL 103 HG13 0.02 0.01 -0.10 -0.04 0.97 0.86 2rkbD1 VAL 103 HG23 0.03 0.04 -0.10 -0.04 0.95 0.88 2rkbD1 GLN 104 H 0.02 0.58 -0.14 -0.55 8.47 8.38 2rkbD1 GLN 104 HA 0.01 0.06 0.36 -0.75 4.36 4.04 2rkbD1 GLN 104 HB2 0.01 0.03 0.12 -0.04 2.15 2.27 2rkbD1 GLN 104 HB3 0.01 0.01 -0.02 -0.04 2.02 1.98 2rkbD1 GLN 104 HG2 0.01 0.01 0.01 -0.04 2.40 2.39 2rkbD1 GLN 104 HG3 0.01 0.08 0.05 -0.04 2.39 2.49 2rkbD1 GLN 104 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.85 2rkbD1 GLN 104 HE22 0.01 0.04 -0.01 -0.04 7.69 7.69 2rkbD1 ARG 105 H 0.01 0.42 -0.23 -0.55 8.46 8.10 2rkbD1 ARG 105 HA 0.01 0.04 0.40 -0.75 4.34 4.04 2rkbD1 ARG 105 HB2 0.01 0.02 0.15 -0.04 1.90 2.05 2rkbD1 ARG 105 HB3 0.01 0.09 0.17 -0.04 1.80 2.04 2rkbD1 ARG 105 HG2 0.01 -0.11 -0.02 -0.04 1.67 1.51 2rkbD1 ARG 105 HG3 0.01 0.01 -0.18 -0.04 1.67 1.47 2rkbD1 ARG 105 HD2 0.01 0.01 0.08 -0.04 3.22 3.27 2rkbD1 ARG 105 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 2rkbD1 LEU 106 H 0.02 0.51 -0.19 -0.55 8.37 8.16 2rkbD1 LEU 106 HA 0.02 0.02 0.40 -0.75 4.35 4.04 2rkbD1 LEU 106 HB2 0.02 0.13 0.06 -0.04 1.64 1.81 2rkbD1 LEU 106 HB3 0.02 -0.02 -0.09 -0.04 1.64 1.52 2rkbD1 LEU 106 HG 0.03 0.13 0.03 -0.04 1.64 1.79 2rkbD1 LEU 106 HD13 0.04 -0.05 -0.10 -0.04 0.93 0.78 2rkbD1 LEU 106 HD23 0.03 -0.00 -0.18 -0.04 0.89 0.69 2rkbD1 GLN 107 H 0.01 0.49 -0.14 -0.55 8.47 8.29 2rkbD1 GLN 107 HA 0.01 0.29 0.49 -0.75 4.36 4.39 2rkbD1 GLN 107 HB2 0.01 0.07 0.13 -0.04 2.15 2.32 2rkbD1 GLN 107 HB3 0.01 -0.05 0.06 -0.04 2.02 1.99 2rkbD1 GLN 107 HG2 0.01 0.03 0.07 -0.04 2.40 2.47 2rkbD1 GLN 107 HG3 0.02 0.30 0.05 -0.04 2.39 2.72 2rkbD1 GLN 107 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 2rkbD1 GLN 107 HE22 0.02 -0.02 0.03 -0.04 7.69 7.67 2rkbD1 GLY 108 H 0.01 0.36 -0.45 -0.55 8.43 7.80 2rkbD1 GLY 108 HA2 0.00 -0.00 0.42 -0.51 4.01 3.92 2rkbD1 GLY 108 HA3 0.01 0.01 0.32 -0.51 4.01 3.84 2rkbD1 GLU 109 H 0.01 0.30 -0.53 -0.55 8.60 7.83 2rkbD1 GLU 109 HA 0.02 0.13 0.68 -0.75 4.29 4.36 2rkbD1 GLU 109 HB2 0.02 0.09 0.11 -0.04 2.09 2.27 2rkbD1 GLU 109 HB3 0.02 -0.06 0.01 -0.04 1.99 1.92 2rkbD1 GLU 109 HG2 0.03 0.05 -0.02 -0.04 2.34 2.36 2rkbD1 GLU 109 HG3 0.05 -0.07 0.06 -0.04 2.34 2.33 2rkbD1 GLY 110 H -0.01 0.48 -0.46 -0.55 8.43 7.89 2rkbD1 GLY 110 HA2 -0.02 0.02 0.28 -0.51 4.01 3.77 2rkbD1 GLY 110 HA3 -0.04 0.08 0.49 -0.51 4.01 4.03 2rkbD1 ALA 111 H -0.01 0.28 -0.07 -0.55 8.40 8.05 2rkbD1 ALA 111 HA -0.04 0.26 0.93 -0.75 4.34 4.74 2rkbD1 ALA 111 HB3 -0.00 -0.03 -0.14 -0.04 1.41 1.20 2rkbD1 GLU 112 H 0.01 0.54 0.37 -0.55 8.60 8.97 2rkbD1 GLU 112 HA 0.02 0.10 0.67 -0.75 4.29 4.33 2rkbD1 GLU 112 HB2 0.05 -0.04 0.04 -0.04 2.09 2.09 2rkbD1 GLU 112 HB3 0.04 0.06 0.09 -0.04 1.99 2.14 2rkbD1 GLU 112 HG2 0.08 0.19 0.12 -0.04 2.34 2.69 2rkbD1 GLU 112 HG3 0.08 -0.16 -0.02 -0.04 2.34 2.20 2rkbD1 VAL 113 H 0.03 0.19 0.10 -0.55 8.24 8.01 2rkbD1 VAL 113 HA 0.05 0.40 1.10 -0.75 4.13 4.93 2rkbD1 VAL 113 HB 0.03 -0.04 0.12 -0.04 2.12 2.19 2rkbD1 VAL 113 HG13 0.04 -0.04 -0.24 -0.04 0.97 0.69 2rkbD1 VAL 113 HG23 0.03 0.04 -0.23 -0.04 0.95 0.75 2rkbD1 GLN 114 H 0.05 0.58 0.22 -0.55 8.47 8.77 2rkbD1 GLN 114 HA 0.03 0.12 0.80 -0.75 4.36 4.56 2rkbD1 GLN 114 HB2 0.05 -0.00 0.07 -0.04 2.15 2.22 2rkbD1 GLN 114 HB3 0.02 -0.00 -0.09 -0.04 2.02 1.91 2rkbD1 GLN 114 HG2 0.04 0.03 -0.08 -0.04 2.40 2.35 2rkbD1 GLN 114 HG3 0.07 -0.03 -0.21 -0.04 2.39 2.17 2rkbD1 GLN 114 HE21 0.02 0.02 -0.09 -0.04 6.97 6.88 2rkbD1 GLN 114 HE22 0.02 -0.02 -0.10 -0.04 7.69 7.54 2rkbD1 LEU 115 H 0.02 0.21 0.10 -0.55 8.37 8.15 2rkbD1 LEU 115 HA 0.02 0.38 0.82 -0.75 4.35 4.82 2rkbD1 LEU 115 HB2 0.02 -0.03 0.14 -0.04 1.64 1.73 2rkbD1 LEU 115 HB3 0.02 -0.04 -0.19 -0.04 1.64 1.39 2rkbD1 LEU 115 HG 0.03 0.04 -0.09 -0.04 1.64 1.58 2rkbD1 LEU 115 HD13 0.04 0.03 -0.30 -0.04 0.93 0.66 2rkbD1 LEU 115 HD23 0.02 -0.03 -0.14 -0.04 0.89 0.71 2rkbD1 THR 116 H -0.00 0.57 0.16 -0.55 8.28 8.46 2rkbD1 THR 116 HA -0.01 0.13 0.80 -0.75 4.39 4.55 2rkbD1 THR 116 HB -0.03 -0.04 -0.02 -0.04 4.32 4.19 2rkbD1 THR 116 HG23 -0.01 0.01 -0.34 -0.04 1.22 0.84 2rkbD1 GLY 117 H -0.01 0.16 0.05 -0.55 8.43 8.08 2rkbD1 GLY 117 HA2 -0.02 0.03 0.38 -0.51 4.01 3.89 2rkbD1 GLY 117 HA3 -0.04 0.14 0.67 -0.51 4.01 4.28 2rkbD1 LYS 118 H 0.00 0.12 0.21 -0.55 8.42 8.19 2rkbD1 LYS 118 HA 0.02 0.14 0.73 -0.75 4.32 4.45 2rkbD1 LYS 118 HB2 0.01 0.04 0.10 -0.04 1.87 1.98 2rkbD1 LYS 118 HB3 0.02 -0.02 0.13 -0.04 1.79 1.87 2rkbD1 LYS 118 HG2 0.02 0.05 0.01 -0.04 1.46 1.50 2rkbD1 LYS 118 HG3 0.03 -0.02 -0.06 -0.04 1.46 1.37 2rkbD1 LYS 118 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 2rkbD1 LYS 118 HD3 0.02 0.05 0.01 -0.04 1.68 1.72 2rkbD1 LYS 118 HE2 0.03 -0.02 0.09 -0.04 2.99 3.04 2rkbD1 LYS 118 HE3 0.03 -0.06 0.21 -0.04 2.99 3.13 2rkbD1 VAL 119 H 0.02 0.02 0.16 -0.55 8.24 7.90 2rkbD1 VAL 119 HA 0.09 0.27 0.91 -0.75 4.13 4.65 2rkbD1 VAL 119 HB 0.06 0.12 0.04 -0.04 2.12 2.30 2rkbD1 VAL 119 HG13 0.04 -0.05 0.02 -0.04 0.97 0.93 2rkbD1 VAL 119 HG23 0.13 -0.00 0.12 -0.04 0.95 1.15 2rkbD1 TRP 120 H 0.28 0.23 0.18 -0.55 7.97 8.11 2rkbD1 TRP 120 HA 0.02 0.11 0.39 -0.75 4.62 4.38 2rkbD1 TRP 120 HB2 0.02 0.04 0.19 -0.04 3.23 3.44 2rkbD1 TRP 120 HB3 0.02 0.00 0.16 -0.04 3.23 3.37 2rkbD1 TRP 120 HD1 0.02 -0.01 0.15 -0.04 7.22 7.34 2rkbD1 TRP 120 HE1 0.02 0.64 0.23 -0.04 10.20 11.05 2rkbD1 TRP 120 HE3 0.03 -0.02 -0.10 -0.04 7.59 7.45 2rkbD1 TRP 120 HZ2 0.02 -0.02 -0.03 -0.04 7.44 7.37 2rkbD1 TRP 120 HZ3 0.04 0.04 -0.01 -0.04 7.13 7.16 2rkbD1 TRP 120 HH2 0.03 0.02 0.00 -0.04 7.19 7.20 2rkbD1 ASP 121 H 0.19 0.11 -0.14 -0.55 8.40 8.01 2rkbD1 ASP 121 HA -0.38 0.08 0.40 -0.75 4.63 3.98 2rkbD1 ASP 121 HB2 0.03 -0.05 0.08 -0.04 2.71 2.72 2rkbD1 ASP 121 HB3 -0.03 0.09 -0.02 -0.04 2.70 2.70 2rkbD1 GLU 122 H -0.09 0.14 -0.19 -0.55 8.60 7.91 2rkbD1 GLU 122 HA -0.12 0.08 0.40 -0.75 4.29 3.90 2rkbD1 GLU 122 HB2 -0.07 0.08 0.20 -0.04 2.09 2.26 2rkbD1 GLU 122 HB3 -0.07 0.05 0.02 -0.04 1.99 1.95 2rkbD1 GLU 122 HG2 -0.04 0.11 0.07 -0.04 2.34 2.43 2rkbD1 GLU 122 HG3 -0.03 -0.06 0.11 -0.04 2.34 2.31 2rkbD1 ALA 123 H -0.23 0.20 -0.17 -0.55 8.40 7.65 2rkbD1 ALA 123 HA -0.14 0.09 0.32 -0.75 4.34 3.85 2rkbD1 ALA 123 HB3 -0.22 0.08 -0.12 -0.04 1.41 1.11 2rkbD1 ASN 124 H -0.85 0.54 -0.09 -0.55 8.53 7.58 2rkbD1 ASN 124 HA -0.43 0.00 0.45 -0.75 4.76 4.02 2rkbD1 ASN 124 HB2 -2.44 -0.03 0.11 -0.04 2.88 0.49 2rkbD1 ASN 124 HB3 -0.87 0.12 0.20 -0.04 2.79 2.20 2rkbD1 ASN 124 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.94 2rkbD1 ASN 124 HD22 -0.22 0.02 -0.03 -0.04 7.74 7.47 2rkbD1 LEU 125 H -0.29 0.70 0.02 -0.55 8.37 8.26 2rkbD1 LEU 125 HA -0.12 0.01 0.42 -0.75 4.35 3.91 2rkbD1 LEU 125 HB2 -0.13 0.07 0.19 -0.04 1.64 1.73 2rkbD1 LEU 125 HB3 -0.09 0.00 -0.04 -0.04 1.64 1.48 2rkbD1 LEU 125 HG -0.07 0.01 0.03 -0.04 1.64 1.57 2rkbD1 LEU 125 HD13 -0.12 0.02 -0.01 -0.04 0.93 0.78 2rkbD1 LEU 125 HD23 -0.06 -0.02 -0.03 -0.04 0.89 0.74 2rkbD1 ARG 126 H -0.15 0.57 -0.26 -0.55 8.46 8.07 2rkbD1 ARG 126 HA -0.08 -0.01 0.36 -0.75 4.34 3.86 2rkbD1 ARG 126 HB2 -0.08 -0.02 0.05 -0.04 1.90 1.80 2rkbD1 ARG 126 HB3 -0.10 0.21 0.13 -0.04 1.80 2.00 2rkbD1 ARG 126 HG2 -0.05 -0.04 -0.09 -0.04 1.67 1.45 2rkbD1 ARG 126 HG3 -0.05 0.02 -0.24 -0.04 1.67 1.36 2rkbD1 ARG 126 HD2 -0.08 -0.05 0.08 -0.04 3.22 3.13 2rkbD1 ARG 126 HD3 -0.06 -0.03 -0.03 -0.04 3.22 3.06 2rkbD1 ALA 127 H -0.11 0.47 -0.24 -0.55 8.40 7.97 2rkbD1 ALA 127 HA 0.02 0.03 0.36 -0.75 4.34 4.00 2rkbD1 ALA 127 HB3 -0.02 0.03 0.01 -0.04 1.41 1.39 2rkbD1 GLN 128 H -0.07 0.48 -0.16 -0.55 8.47 8.18 2rkbD1 GLN 128 HA 0.00 0.02 0.37 -0.75 4.36 4.00 2rkbD1 GLN 128 HB2 -0.05 0.14 0.13 -0.04 2.15 2.33 2rkbD1 GLN 128 HB3 -0.02 -0.01 0.01 -0.04 2.02 1.96 2rkbD1 GLN 128 HG2 -0.02 -0.05 -0.00 -0.04 2.40 2.29 2rkbD1 GLN 128 HG3 -0.06 0.23 0.08 -0.04 2.39 2.59 2rkbD1 GLN 128 HE21 -0.02 -0.04 -0.05 -0.04 6.97 6.82 2rkbD1 GLN 128 HE22 -0.03 -0.06 -0.06 -0.04 7.69 7.50 2rkbD1 GLU 129 H -0.06 0.52 -0.17 -0.55 8.60 8.34 2rkbD1 GLU 129 HA -0.07 0.02 0.40 -0.75 4.29 3.89 2rkbD1 GLU 129 HB2 -0.09 0.09 0.19 -0.04 2.09 2.24 2rkbD1 GLU 129 HB3 -0.11 -0.01 -0.06 -0.04 1.99 1.77 2rkbD1 GLU 129 HG2 -0.07 0.02 -0.01 -0.04 2.34 2.24 2rkbD1 GLU 129 HG3 -0.07 -0.06 -0.03 -0.04 2.34 2.14 2rkbD1 LEU 130 H -0.09 0.51 -0.17 -0.55 8.37 8.07 2rkbD1 LEU 130 HA -0.44 -0.01 0.35 -0.75 4.35 3.50 2rkbD1 LEU 130 HB2 0.04 0.14 0.07 -0.04 1.64 1.84 2rkbD1 LEU 130 HB3 -0.40 -0.03 -0.06 -0.04 1.64 1.11 2rkbD1 LEU 130 HG -0.13 0.14 0.05 -0.04 1.64 1.66 2rkbD1 LEU 130 HD13 0.08 -0.03 -0.10 -0.04 0.93 0.83 2rkbD1 LEU 130 HD23 -0.42 -0.02 -0.04 -0.04 0.89 0.37 2rkbD1 ALA 131 H 0.02 0.32 -0.44 -0.55 8.40 7.75 2rkbD1 ALA 131 HA 0.26 -0.01 0.13 -0.75 4.34 3.97 2rkbD1 ALA 131 HB3 0.09 -0.01 0.02 -0.04 1.41 1.48 2rkbD1 LYS 132 H -0.07 0.35 -0.57 -0.55 8.42 7.58 2rkbD1 LYS 132 HA -0.01 -0.01 0.45 -0.75 4.32 3.99 2rkbD1 LYS 132 HB2 -0.10 0.24 0.16 -0.04 1.87 2.12 2rkbD1 LYS 132 HB3 -0.06 -0.13 0.04 -0.04 1.79 1.60 2rkbD1 LYS 132 HG2 -0.03 -0.07 0.04 -0.04 1.46 1.36 2rkbD1 LYS 132 HG3 -0.04 0.20 0.12 -0.04 1.46 1.70 2rkbD1 LYS 132 HD2 -0.07 -0.01 0.06 -0.04 1.69 1.64 2rkbD1 LYS 132 HD3 -0.05 -0.05 0.02 -0.04 1.68 1.56 2rkbD1 LYS 132 HE2 -0.04 -0.02 -0.09 -0.04 2.99 2.80 2rkbD1 LYS 132 HE3 -0.04 -0.06 -0.02 -0.04 2.99 2.83 2rkbD1 ARG 133 H -0.23 0.30 -0.31 -0.55 8.46 7.67 2rkbD1 ARG 133 HA -0.16 -0.09 0.37 -0.75 4.34 3.70 2rkbD1 ARG 133 HB2 -0.89 0.17 0.01 -0.04 1.90 1.15 2rkbD1 ARG 133 HB3 -0.47 -0.15 0.02 -0.04 1.80 1.17 2rkbD1 ARG 133 HG2 -0.45 -0.09 0.03 -0.04 1.67 1.12 2rkbD1 ARG 133 HG3 -0.46 0.01 0.08 -0.04 1.67 1.25 2rkbD1 ARG 133 HD2 -1.09 -0.09 0.08 -0.04 3.22 2.08 2rkbD1 ARG 133 HD3 -2.66 0.03 -0.00 -0.04 3.22 0.54 2rkbD1 ASP 134 H -0.02 -0.01 0.14 -0.55 8.40 7.97 2rkbD1 ASP 134 HA 0.05 0.14 0.36 -0.75 4.63 4.42 2rkbD1 ASP 134 HB2 0.03 -0.02 0.20 -0.04 2.71 2.88 2rkbD1 ASP 134 HB3 0.09 -0.16 0.25 -0.04 2.70 2.84 2rkbD1 GLY 135 H 0.18 0.03 0.08 -0.55 8.43 8.18 2rkbD1 GLY 135 HA2 0.09 0.20 0.38 -0.51 4.01 4.17 2rkbD1 GLY 135 HA3 0.12 -0.05 0.43 -0.51 4.01 4.00 2rkbD1 TRP 136 H 0.40 0.39 -1.09 -0.55 7.97 7.13 2rkbD1 TRP 136 HA 0.06 0.26 0.85 -0.75 4.62 5.04 2rkbD1 TRP 136 HB2 -0.02 0.24 -0.08 -0.04 3.23 3.33 2rkbD1 TRP 136 HB3 -0.01 -0.12 -0.20 -0.04 3.23 2.85 2rkbD1 TRP 136 HD1 -0.01 -0.17 -0.40 -0.04 7.22 6.60 2rkbD1 TRP 136 HE1 -0.10 -0.04 -0.14 -0.04 10.20 9.88 2rkbD1 TRP 136 HE3 -0.07 -0.02 -0.37 -0.04 7.59 7.10 2rkbD1 TRP 136 HZ2 -0.51 -0.02 -0.10 -0.04 7.44 6.76 2rkbD1 TRP 136 HZ3 -0.14 -0.08 -0.16 -0.04 7.13 6.71 2rkbD1 TRP 136 HH2 -0.39 -0.05 -0.12 -0.04 7.19 6.58 2rkbD1 GLU 137 H 0.10 0.50 0.36 -0.55 8.60 9.02 2rkbD1 GLU 137 HA 0.13 0.20 0.94 -0.75 4.29 4.81 2rkbD1 GLU 137 HB2 0.05 -0.04 0.06 -0.04 2.09 2.12 2rkbD1 GLU 137 HB3 0.10 -0.05 -0.04 -0.04 1.99 1.96 2rkbD1 GLU 137 HG2 0.02 0.06 -0.36 -0.04 2.34 2.02 2rkbD1 GLU 137 HG3 -0.06 -0.07 -0.09 -0.04 2.34 2.09 2rkbD1 ASN 138 H 0.13 0.19 0.14 -0.55 8.53 8.45 2rkbD1 ASN 138 HA 0.10 0.19 0.74 -0.75 4.76 5.04 2rkbD1 ASN 138 HB2 0.08 0.08 0.00 -0.04 2.88 3.00 2rkbD1 ASN 138 HB3 0.05 -0.03 0.09 -0.04 2.79 2.85 2rkbD1 ASN 138 HD21 0.01 -0.11 -0.14 -0.04 7.03 6.75 2rkbD1 ASN 138 HD22 0.01 0.03 -0.12 -0.04 7.74 7.62 2rkbD1 VAL 139 H 0.02 0.84 0.41 -0.55 8.24 8.97 2rkbD1 VAL 139 HA -0.42 0.17 0.63 -0.75 4.13 3.76 2rkbD1 VAL 139 HB -0.03 -0.10 0.13 -0.04 2.12 2.08 2rkbD1 VAL 139 HG13 -0.17 -0.03 -0.20 -0.04 0.97 0.52 2rkbD1 VAL 139 HG23 0.12 0.05 -0.05 -0.04 0.95 1.03 2rkbD1 PRO 140 HA -0.18 0.09 0.56 -0.51 4.44 4.40 2rkbD1 PRO 140 HB2 -0.29 -0.23 -0.11 -0.04 2.28 1.61 2rkbD1 PRO 140 HB3 -0.22 0.14 0.03 -0.04 2.02 1.93 2rkbD1 PRO 140 HG2 -0.71 -0.11 -0.04 -0.04 2.03 1.13 2rkbD1 PRO 140 HG3 -0.56 0.09 -0.01 -0.04 2.03 1.51 2rkbD1 PRO 140 HD2 -2.12 0.08 0.21 -0.04 3.68 1.80 2rkbD1 PRO 140 HD3 -0.67 0.51 0.26 -0.04 3.65 3.71 2rkbD1 PRO 141 HA 0.00 0.14 0.46 -0.51 4.44 4.53 2rkbD1 PRO 141 HB2 0.22 -0.07 0.03 -0.04 2.28 2.42 2rkbD1 PRO 141 HB3 0.07 -0.01 0.10 -0.04 2.02 2.14 2rkbD1 PRO 141 HG2 -0.14 -0.09 0.10 -0.04 2.03 1.86 2rkbD1 PRO 141 HG3 0.09 0.07 0.07 -0.04 2.03 2.23 2rkbD1 PRO 141 HD2 -0.17 0.13 0.23 -0.04 3.68 3.83 2rkbD1 PRO 141 HD3 -0.00 0.21 0.22 -0.04 3.65 4.03 2rkbD1 PHE 142 H -0.36 0.02 -0.16 -0.55 8.34 7.28 2rkbD1 PHE 142 HA 0.19 0.21 0.61 -0.75 4.62 4.87 2rkbD1 PHE 142 HB2 0.23 -0.26 0.07 -0.04 3.15 3.15 2rkbD1 PHE 142 HB3 0.15 0.08 -0.21 -0.04 3.06 3.04 2rkbD1 PHE 142 HD2 0.13 0.01 -0.31 -0.04 7.28 7.08 2rkbD1 PHE 142 HE2 0.06 0.06 0.02 -0.04 7.38 7.49 2rkbD1 PHE 142 HZ 0.06 0.20 0.05 -0.04 7.32 7.60 2rkbD1 ASP 143 H -0.88 0.04 0.06 -0.55 8.40 7.07 2rkbD1 ASP 143 HA 0.53 0.11 0.68 -0.75 4.63 5.20 2rkbD1 ASP 143 HB2 -0.31 -0.06 0.11 -0.04 2.71 2.41 2rkbD1 ASP 143 HB3 -0.22 0.08 0.24 -0.04 2.70 2.76 2rkbD1 HIS 144 H -0.56 0.33 0.10 -0.55 8.41 7.73 2rkbD1 HIS 144 HA -0.55 0.19 0.46 -0.75 4.63 3.97 2rkbD1 HIS 144 HB2 -0.30 0.24 -0.21 -0.04 3.26 2.94 2rkbD1 HIS 144 HB3 -0.38 -0.14 -0.13 -0.04 3.20 2.51 2rkbD1 HIS 144 HD2 -0.00 0.07 0.08 -0.04 6.97 7.07 2rkbD1 HIS 144 HE1 -0.03 0.10 0.02 -0.04 7.75 7.79 2rkbD1 PRO 145 HA -0.68 0.05 0.39 -0.51 4.44 3.70 2rkbD1 PRO 145 HB2 -0.21 0.08 0.06 -0.04 2.28 2.17 2rkbD1 PRO 145 HB3 -0.07 0.11 0.07 -0.04 2.02 2.09 2rkbD1 PRO 145 HG2 -0.31 0.14 0.08 -0.04 2.03 1.90 2rkbD1 PRO 145 HG3 -0.30 0.03 0.09 -0.04 2.03 1.81 2rkbD1 PRO 145 HD2 -1.54 0.18 0.19 -0.04 3.68 2.47 2rkbD1 PRO 145 HD3 -0.84 0.13 0.19 -0.04 3.65 3.09 2rkbD1 LEU 146 H 0.46 0.16 -0.21 -0.55 8.37 8.23 2rkbD1 LEU 146 HA 0.16 0.14 0.40 -0.75 4.35 4.30 2rkbD1 LEU 146 HB2 0.21 -0.04 0.02 -0.04 1.64 1.79 2rkbD1 LEU 146 HB3 0.04 0.07 -0.08 -0.04 1.64 1.64 2rkbD1 LEU 146 HG 0.20 -0.07 0.01 -0.04 1.64 1.74 2rkbD1 LEU 146 HD13 -0.30 0.04 0.01 -0.04 0.93 0.63 2rkbD1 LEU 146 HD23 -0.03 0.03 -0.03 -0.04 0.89 0.82 2rkbD1 ILE 147 H -0.12 0.18 -0.31 -0.55 8.25 7.45 2rkbD1 ILE 147 HA -0.11 0.11 0.30 -0.75 4.18 3.72 2rkbD1 ILE 147 HB -0.34 0.17 0.07 -0.04 1.89 1.75 2rkbD1 ILE 147 HG12 -0.27 -0.03 -0.11 -0.04 1.49 1.04 2rkbD1 ILE 147 HG13 -0.23 -0.09 -0.32 -0.04 1.21 0.54 2rkbD1 ILE 147 HG23 -0.10 -0.06 -0.17 -0.04 0.93 0.56 2rkbD1 ILE 147 HD13 -0.24 0.05 -0.26 -0.04 0.88 0.38 2rkbD1 TRP 148 H -0.44 0.41 -0.11 -0.55 7.97 7.29 2rkbD1 TRP 148 HA 0.10 -0.05 0.36 -0.75 4.62 4.27 2rkbD1 TRP 148 HB2 0.06 0.17 0.02 -0.04 3.23 3.44 2rkbD1 TRP 148 HB3 0.06 0.05 -0.26 -0.04 3.23 3.04 2rkbD1 TRP 148 HD1 0.17 -0.04 0.00 -0.04 7.22 7.32 2rkbD1 TRP 148 HE1 0.17 0.21 0.16 -0.04 10.20 10.70 2rkbD1 TRP 148 HE3 0.03 0.14 -0.03 -0.04 7.59 7.69 2rkbD1 TRP 148 HZ2 0.08 -0.12 -0.05 -0.04 7.44 7.31 2rkbD1 TRP 148 HZ3 0.01 0.10 -0.04 -0.04 7.13 7.16 2rkbD1 TRP 148 HH2 0.02 0.02 -0.06 -0.04 7.19 7.12 2rkbD1 LYS 149 H 0.14 0.55 -0.18 -0.55 8.42 8.38 2rkbD1 LYS 149 HA 0.07 0.04 0.36 -0.75 4.32 4.04 2rkbD1 LYS 149 HB2 0.11 0.09 0.14 -0.04 1.87 2.17 2rkbD1 LYS 149 HB3 -0.01 0.08 0.01 -0.04 1.79 1.82 2rkbD1 LYS 149 HG2 0.05 -0.02 0.00 -0.04 1.46 1.45 2rkbD1 LYS 149 HG3 0.05 0.01 -0.03 -0.04 1.46 1.46 2rkbD1 LYS 149 HD2 -0.23 0.03 -0.11 -0.04 1.69 1.34 2rkbD1 LYS 149 HD3 -0.06 -0.06 0.08 -0.04 1.68 1.60 2rkbD1 LYS 149 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.91 2rkbD1 LYS 149 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.91 2rkbD1 GLY 150 H 0.04 0.49 -0.22 -0.55 8.43 8.19 2rkbD1 GLY 150 HA2 -0.16 0.09 0.35 -0.51 4.01 3.78 2rkbD1 GLY 150 HA3 0.01 0.05 0.21 -0.51 4.01 3.77 2rkbD1 HIS 151 H -0.03 0.64 -0.02 -0.55 8.41 8.46 2rkbD1 HIS 151 HA 0.06 -0.07 0.34 -0.75 4.63 4.21 2rkbD1 HIS 151 HB2 0.18 0.13 0.16 -0.04 3.26 3.69 2rkbD1 HIS 151 HB3 0.10 -0.07 0.00 -0.04 3.20 3.20 2rkbD1 HIS 151 HD2 0.36 0.13 -0.44 -0.04 6.97 6.98 2rkbD1 HIS 151 HE1 0.10 0.04 0.08 -0.04 7.75 7.93 2rkbD1 ALA 152 H 0.12 0.69 -0.28 -0.55 8.40 8.39 2rkbD1 ALA 152 HA 0.03 0.01 0.33 -0.75 4.34 3.96 2rkbD1 ALA 152 HB3 0.01 0.09 0.08 -0.04 1.41 1.55 2rkbD1 SER 153 H -0.04 0.53 -0.55 -0.55 8.46 7.86 2rkbD1 SER 153 HA -0.04 0.02 0.32 -0.75 4.49 4.03 2rkbD1 SER 153 HB2 -0.01 -0.05 0.03 -0.04 3.95 3.87 2rkbD1 SER 153 HB3 -0.08 0.08 0.12 -0.04 3.93 4.01 2rkbD1 LEU 154 H -0.02 0.77 -0.23 -0.55 8.37 8.34 2rkbD1 LEU 154 HA -0.01 0.03 0.39 -0.75 4.35 4.01 2rkbD1 LEU 154 HB2 -0.00 -0.04 0.12 -0.04 1.64 1.68 2rkbD1 LEU 154 HB3 -0.02 0.03 0.06 -0.04 1.64 1.67 2rkbD1 LEU 154 HG 0.01 0.01 -0.01 -0.04 1.64 1.61 2rkbD1 LEU 154 HD13 -0.05 -0.04 -0.02 -0.04 0.93 0.79 2rkbD1 LEU 154 HD23 -0.01 0.00 -0.30 -0.04 0.89 0.54 2rkbD1 VAL 155 H -0.04 0.37 -0.08 -0.55 8.24 7.95 2rkbD1 VAL 155 HA -0.03 0.02 0.37 -0.75 4.13 3.73 2rkbD1 VAL 155 HB -0.10 0.11 0.08 -0.04 2.12 2.17 2rkbD1 VAL 155 HG13 -0.22 0.02 -0.35 -0.04 0.97 0.38 2rkbD1 VAL 155 HG23 -0.00 0.02 0.07 -0.04 0.95 0.99 2rkbD1 GLN 156 H -0.09 0.32 -0.24 -0.55 8.47 7.91 2rkbD1 GLN 156 HA -0.21 0.08 0.32 -0.75 4.36 3.79 2rkbD1 GLN 156 HB2 -0.05 0.20 0.16 -0.04 2.15 2.42 2rkbD1 GLN 156 HB3 -0.07 -0.00 -0.04 -0.04 2.02 1.87 2rkbD1 GLN 156 HG2 -0.09 0.01 -0.06 -0.04 2.40 2.22 2rkbD1 GLN 156 HG3 -0.06 -0.02 -0.04 -0.04 2.39 2.23 2rkbD1 GLN 156 HE21 -0.12 0.07 -0.16 -0.04 6.97 6.72 2rkbD1 GLN 156 HE22 -0.10 -0.04 -0.08 -0.04 7.69 7.42 2rkbD1 GLU 157 H -0.03 0.47 -0.19 -0.55 8.60 8.30 2rkbD1 GLU 157 HA -0.00 0.03 0.36 -0.75 4.29 3.92 2rkbD1 GLU 157 HB2 0.02 0.12 0.09 -0.04 2.09 2.28 2rkbD1 GLU 157 HB3 0.03 -0.02 0.01 -0.04 1.99 1.97 2rkbD1 GLU 157 HG2 0.05 -0.02 -0.00 -0.04 2.34 2.32 2rkbD1 GLU 157 HG3 0.03 0.32 0.08 -0.04 2.34 2.72 2rkbD1 LEU 158 H -0.03 0.33 -0.36 -0.55 8.37 7.77 2rkbD1 LEU 158 HA 0.07 -0.06 0.41 -0.75 4.35 4.01 2rkbD1 LEU 158 HB2 0.05 0.08 0.21 -0.04 1.64 1.93 2rkbD1 LEU 158 HB3 0.37 0.08 -0.06 -0.04 1.64 1.99 2rkbD1 LEU 158 HG 0.14 -0.01 -0.04 -0.04 1.64 1.69 2rkbD1 LEU 158 HD13 0.06 -0.00 -0.07 -0.04 0.93 0.87 2rkbD1 LEU 158 HD23 0.11 -0.02 -0.10 -0.04 0.89 0.84 2rkbD1 LYS 159 H -0.25 0.58 -0.10 -0.55 8.42 8.10 2rkbD1 LYS 159 HA 0.14 0.19 0.19 -0.75 4.32 4.09 2rkbD1 LYS 159 HB2 -0.86 -0.02 0.07 -0.04 1.87 1.02 2rkbD1 LYS 159 HB3 -0.30 0.04 0.00 -0.04 1.79 1.49 2rkbD1 LYS 159 HG2 -0.42 0.07 -0.00 -0.04 1.46 1.06 2rkbD1 LYS 159 HG3 -0.79 -0.06 0.01 -0.04 1.46 0.58 2rkbD1 LYS 159 HD2 -0.15 -0.08 -0.11 -0.04 1.69 1.31 2rkbD1 LYS 159 HD3 -0.01 0.05 -0.06 -0.04 1.68 1.62 2rkbD1 LYS 159 HE2 -0.00 -0.10 0.01 -0.04 2.99 2.86 2rkbD1 LYS 159 HE3 0.11 0.09 0.06 -0.04 2.99 3.21 2rkbD1 ALA 160 H -0.04 0.27 -0.50 -0.55 8.40 7.58 2rkbD1 ALA 160 HA -0.00 0.02 0.38 -0.75 4.34 3.98 2rkbD1 ALA 160 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.39 2rkbD1 VAL 161 H 0.03 0.45 -0.13 -0.55 8.24 8.04 2rkbD1 VAL 161 HA 0.02 0.01 0.50 -0.75 4.13 3.90 2rkbD1 VAL 161 HB 0.02 0.02 0.18 -0.04 2.12 2.30 2rkbD1 VAL 161 HG13 0.01 -0.03 -0.10 -0.04 0.97 0.81 2rkbD1 VAL 161 HG23 0.03 -0.00 0.03 -0.04 0.95 0.96 2rkbD1 LEU 162 H 0.06 0.52 0.04 -0.55 8.37 8.44 2rkbD1 LEU 162 HA -0.05 -0.03 0.58 -0.75 4.35 4.09 2rkbD1 LEU 162 HB2 0.12 0.07 0.05 -0.04 1.64 1.84 2rkbD1 LEU 162 HB3 -0.12 0.11 0.01 -0.04 1.64 1.60 2rkbD1 LEU 162 HG -0.13 -0.05 0.01 -0.04 1.64 1.43 2rkbD1 LEU 162 HD13 -0.18 -0.03 -0.10 -0.04 0.93 0.58 2rkbD1 LEU 162 HD23 -0.64 -0.02 -0.09 -0.04 0.89 0.10 2rkbD1 ARG 163 H 0.04 0.20 0.03 -0.55 8.46 8.17 2rkbD1 ARG 163 HA 0.11 0.27 0.27 -0.75 4.34 4.24 2rkbD1 ARG 163 HB2 0.06 -0.04 0.06 -0.04 1.90 1.93 2rkbD1 ARG 163 HB3 0.04 0.04 0.12 -0.04 1.80 1.96 2rkbD1 ARG 163 HG2 0.03 0.02 -0.10 -0.04 1.67 1.57 2rkbD1 ARG 163 HG3 0.03 -0.06 0.00 -0.04 1.67 1.60 2rkbD1 ARG 163 HD2 0.01 -0.05 0.05 -0.04 3.22 3.18 2rkbD1 ARG 163 HD3 0.02 0.14 0.15 -0.04 3.22 3.48 2rkbD1 THR 164 H 0.02 -0.06 -0.44 -0.55 8.28 7.25 2rkbD1 THR 164 HA 0.06 0.22 0.84 -0.75 4.39 4.75 2rkbD1 THR 164 HB -0.09 0.05 0.00 -0.04 4.32 4.24 2rkbD1 THR 164 HG23 0.00 -0.03 -0.10 -0.04 1.22 1.05 2rkbD1 PRO 165 HA -2.12 0.06 0.32 -0.51 4.44 2.19 2rkbD1 PRO 165 HB2 -0.53 -0.02 -0.01 -0.04 2.28 1.68 2rkbD1 PRO 165 HB3 -1.18 0.01 0.07 -0.04 2.02 0.88 2rkbD1 PRO 165 HG2 -0.40 0.01 0.07 -0.04 2.03 1.66 2rkbD1 PRO 165 HG3 -1.74 0.09 0.05 -0.04 2.03 0.39 2rkbD1 PRO 165 HD2 -0.23 0.03 0.15 -0.04 3.68 3.58 2rkbD1 PRO 165 HD3 -0.05 0.20 0.25 -0.04 3.65 4.01 2rkbD1 PRO 166 HA -0.20 0.07 0.48 -0.51 4.44 4.27 2rkbD1 PRO 166 HB2 -0.09 -0.05 -0.07 -0.04 2.28 2.03 2rkbD1 PRO 166 HB3 -0.17 0.02 -0.05 -0.04 2.02 1.78 2rkbD1 PRO 166 HG2 -0.16 0.03 -0.15 -0.04 2.03 1.72 2rkbD1 PRO 166 HG3 -0.06 -0.04 -0.05 -0.04 2.03 1.84 2rkbD1 PRO 166 HD2 -0.99 0.08 0.14 -0.04 3.68 2.87 2rkbD1 PRO 166 HD3 -0.77 0.19 0.05 -0.04 3.65 3.08 2rkbD1 GLY 167 H -0.07 0.38 0.21 -0.55 8.43 8.41 2rkbD1 GLY 167 HA2 -0.08 0.07 0.47 -0.51 4.01 3.96 2rkbD1 GLY 167 HA3 -0.04 -0.03 0.44 -0.51 4.01 3.86 2rkbD1 ALA 168 H -0.03 0.14 0.09 -0.55 8.40 8.04 2rkbD1 ALA 168 HA -0.00 0.31 0.53 -0.75 4.34 4.42 2rkbD1 ALA 168 HB3 0.01 0.01 -0.09 -0.04 1.41 1.29 2rkbD1 LEU 169 H 0.02 0.68 0.31 -0.55 8.37 8.83 2rkbD1 LEU 169 HA 0.02 0.21 1.05 -0.75 4.35 4.87 2rkbD1 LEU 169 HB2 0.04 0.08 -0.14 -0.04 1.64 1.57 2rkbD1 LEU 169 HB3 0.02 -0.02 0.05 -0.04 1.64 1.65 2rkbD1 LEU 169 HG 0.00 -0.10 -0.14 -0.04 1.64 1.35 2rkbD1 LEU 169 HD13 0.05 0.04 0.01 -0.04 0.93 0.99 2rkbD1 LEU 169 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.77 2rkbD1 VAL 170 H 0.00 0.83 0.44 -0.55 8.24 8.97 2rkbD1 VAL 170 HA 0.00 0.28 1.26 -0.75 4.13 4.92 2rkbD1 VAL 170 HB -0.01 -0.12 0.15 -0.04 2.12 2.10 2rkbD1 VAL 170 HG13 -0.01 0.01 -0.03 -0.04 0.97 0.89 2rkbD1 VAL 170 HG23 -0.01 0.01 -0.21 -0.04 0.95 0.70 2rkbD1 LEU 171 H -0.02 0.63 0.37 -0.55 8.37 8.80 2rkbD1 LEU 171 HA -0.07 0.11 0.83 -0.75 4.35 4.47 2rkbD1 LEU 171 HB2 -0.19 -0.12 0.16 -0.04 1.64 1.46 2rkbD1 LEU 171 HB3 -0.11 0.07 -0.07 -0.04 1.64 1.48 2rkbD1 LEU 171 HG -0.16 -0.08 -0.19 -0.04 1.64 1.17 2rkbD1 LEU 171 HD13 -0.06 0.04 -0.20 -0.04 0.93 0.67 2rkbD1 LEU 171 HD23 -0.11 0.06 -0.24 -0.04 0.89 0.57 2rkbD1 ALA 172 H -0.10 0.05 0.22 -0.55 8.40 8.03 2rkbD1 ALA 172 HA -0.02 0.29 0.82 -0.75 4.34 4.67 2rkbD1 ALA 172 HB3 -0.02 -0.04 0.08 -0.04 1.41 1.39 2rkbD1 VAL 173 H -0.02 0.55 0.31 -0.55 8.24 8.52 2rkbD1 VAL 173 HA -0.14 -0.03 1.05 -0.75 4.13 4.26 2rkbD1 VAL 173 HB 0.01 0.10 0.05 -0.04 2.12 2.23 2rkbD1 VAL 173 HG13 -0.33 -0.03 -0.27 -0.04 0.97 0.31 2rkbD1 VAL 173 HG23 -0.16 0.03 -0.29 -0.04 0.95 0.48 2rkbD1 GLY 174 H -0.13 -0.09 0.15 -0.55 8.43 7.81 2rkbD1 GLY 174 HA2 -0.10 0.30 1.01 -0.51 4.01 4.71 2rkbD1 GLY 174 HA3 -0.12 0.06 0.51 -0.51 4.01 3.94 2rkbD1 GLY 175 H -0.48 -0.02 0.24 -0.55 8.43 7.62 2rkbD1 GLY 175 HA2 -0.67 0.36 0.81 -0.51 4.01 4.00 2rkbD1 GLY 175 HA3 -2.67 0.04 0.33 -0.51 4.01 1.21 2rkbD1 GLY 176 H -0.30 -0.12 0.10 -0.55 8.43 7.56 2rkbD1 GLY 176 HA2 -0.32 0.10 0.29 -0.51 4.01 3.57 2rkbD1 GLY 176 HA3 -0.24 0.29 0.81 -0.51 4.01 4.35 2rkbD1 GLY 177 H 0.09 -0.07 0.00 -0.55 8.43 7.91 2rkbD1 GLY 177 HA2 0.61 0.28 0.40 -0.51 4.01 4.79 2rkbD1 GLY 177 HA3 0.54 0.08 0.39 -0.51 4.01 4.51 2rkbD1 LEU 178 H 0.09 -0.02 0.01 -0.55 8.37 7.90 2rkbD1 LEU 178 HA -0.19 0.13 0.37 -0.75 4.35 3.90 2rkbD1 LEU 178 HB2 -0.73 -0.05 0.11 -0.04 1.64 0.93 2rkbD1 LEU 178 HB3 -0.30 -0.01 0.10 -0.04 1.64 1.39 2rkbD1 LEU 178 HG -0.36 0.10 -0.17 -0.04 1.64 1.16 2rkbD1 LEU 178 HD13 -0.76 0.01 0.04 -0.04 0.93 0.17 2rkbD1 LEU 178 HD23 -0.82 0.02 0.05 -0.04 0.89 0.10 2rkbD1 LEU 179 H -0.16 -0.12 -0.46 -0.55 8.37 7.08 2rkbD1 LEU 179 HA -0.16 0.14 0.32 -0.75 4.35 3.89 2rkbD1 LEU 179 HB2 -0.31 -0.19 0.04 -0.04 1.64 1.13 2rkbD1 LEU 179 HB3 -0.32 0.06 0.07 -0.04 1.64 1.40 2rkbD1 LEU 179 HG -0.24 0.01 -0.10 -0.04 1.64 1.26 2rkbD1 LEU 179 HD13 -0.62 0.01 -0.09 -0.04 0.93 0.19 2rkbD1 LEU 179 HD23 -0.13 0.03 -0.15 -0.04 0.89 0.60 2rkbD1 ALA 180 H -0.28 0.54 0.00 -0.55 8.40 8.11 2rkbD1 ALA 180 HA -0.37 0.09 0.29 -0.75 4.34 3.59 2rkbD1 ALA 180 HB3 -1.21 -0.00 0.03 -0.04 1.41 0.18 2rkbD1 GLY 181 H 0.02 0.32 -0.55 -0.55 8.43 7.67 2rkbD1 GLY 181 HA2 0.22 0.12 0.47 -0.51 4.01 4.31 2rkbD1 GLY 181 HA3 0.25 -0.03 0.27 -0.51 4.01 3.99 2rkbD1 VAL 182 H -0.04 0.57 0.04 -0.55 8.24 8.26 2rkbD1 VAL 182 HA -0.01 0.01 0.43 -0.75 4.13 3.81 2rkbD1 VAL 182 HB -0.01 0.03 -0.01 -0.04 2.12 2.09 2rkbD1 VAL 182 HG13 -0.09 0.05 0.01 -0.04 0.97 0.90 2rkbD1 VAL 182 HG23 -0.06 0.05 -0.05 -0.04 0.95 0.85 2rkbD1 VAL 183 H -0.07 0.62 -0.18 -0.55 8.24 8.06 2rkbD1 VAL 183 HA -0.03 0.10 0.30 -0.75 4.13 3.74 2rkbD1 VAL 183 HB -0.12 0.01 0.05 -0.04 2.12 2.02 2rkbD1 VAL 183 HG13 -0.06 0.01 -0.17 -0.04 0.97 0.70 2rkbD1 VAL 183 HG23 -0.09 0.03 -0.09 -0.04 0.95 0.76 2rkbD1 ALA 184 H -0.03 0.44 -0.31 -0.55 8.40 7.95 2rkbD1 ALA 184 HA 0.00 0.01 0.35 -0.75 4.34 3.95 2rkbD1 ALA 184 HB3 0.08 0.05 0.11 -0.04 1.41 1.61 2rkbD1 GLY 185 H 0.00 0.65 -0.01 -0.55 8.43 8.52 2rkbD1 GLY 185 HA2 -0.06 0.01 0.37 -0.51 4.01 3.82 2rkbD1 GLY 185 HA3 -0.05 -0.00 0.39 -0.51 4.01 3.84 2rkbD1 LEU 186 H -0.02 0.92 -0.13 -0.55 8.37 8.60 2rkbD1 LEU 186 HA -0.01 -0.01 0.27 -0.75 4.35 3.85 2rkbD1 LEU 186 HB2 0.01 0.10 0.05 -0.04 1.64 1.76 2rkbD1 LEU 186 HB3 0.09 -0.00 -0.40 -0.04 1.64 1.28 2rkbD1 LEU 186 HG 0.05 0.15 -0.04 -0.04 1.64 1.75 2rkbD1 LEU 186 HD13 0.05 0.00 -0.14 -0.04 0.93 0.81 2rkbD1 LEU 186 HD23 0.29 -0.00 -0.05 -0.04 0.89 1.08 2rkbD1 LEU 187 H -0.03 0.64 -0.18 -0.55 8.37 8.26 2rkbD1 LEU 187 HA -0.04 -0.06 0.37 -0.75 4.35 3.87 2rkbD1 LEU 187 HB2 -0.02 0.17 0.18 -0.04 1.64 1.93 2rkbD1 LEU 187 HB3 -0.02 -0.06 0.01 -0.04 1.64 1.53 2rkbD1 LEU 187 HG -0.03 0.18 0.05 -0.04 1.64 1.80 2rkbD1 LEU 187 HD13 -0.01 -0.04 -0.04 -0.04 0.93 0.79 2rkbD1 LEU 187 HD23 -0.04 -0.02 0.02 -0.04 0.89 0.82 2rkbD1 GLU 188 H -0.06 0.52 -0.18 -0.55 8.60 8.33 2rkbD1 GLU 188 HA -0.05 -0.02 0.38 -0.75 4.29 3.84 2rkbD1 GLU 188 HB2 -0.10 0.14 0.18 -0.04 2.09 2.27 2rkbD1 GLU 188 HB3 -0.09 -0.05 -0.03 -0.04 1.99 1.78 2rkbD1 GLU 188 HG2 -0.03 -0.05 0.00 -0.04 2.34 2.23 2rkbD1 GLU 188 HG3 -0.03 0.14 -0.04 -0.04 2.34 2.37 2rkbD1 VAL 189 H -0.22 0.55 -0.08 -0.55 8.24 7.94 2rkbD1 VAL 189 HA -0.23 0.13 0.66 -0.75 4.13 3.93 2rkbD1 VAL 189 HB -0.83 0.04 0.10 -0.04 2.12 1.38 2rkbD1 VAL 189 HG13 -0.39 0.00 -0.12 -0.04 0.97 0.42 2rkbD1 VAL 189 HG23 -0.99 0.03 -0.14 -0.04 0.95 -0.20 2rkbD1 GLY 190 H -0.09 0.35 -0.47 -0.55 8.43 7.68 2rkbD1 GLY 190 HA2 0.02 -0.01 0.33 -0.51 4.01 3.84 2rkbD1 GLY 190 HA3 0.06 0.07 0.46 -0.51 4.01 4.09 2rkbD1 TRP 191 H 0.10 0.65 -0.04 -0.55 7.97 8.14 2rkbD1 TRP 191 HA -0.02 0.22 0.85 -0.75 4.62 4.92 2rkbD1 TRP 191 HB2 -0.04 -0.05 0.05 -0.04 3.23 3.16 2rkbD1 TRP 191 HB3 -0.03 -0.06 0.18 -0.04 3.23 3.29 2rkbD1 TRP 191 HD1 -0.00 0.18 -0.57 -0.04 7.22 6.78 2rkbD1 TRP 191 HE1 -0.01 0.08 -0.02 -0.04 10.20 10.21 2rkbD1 TRP 191 HE3 -0.03 -0.10 -0.05 -0.04 7.59 7.37 2rkbD1 TRP 191 HZ2 -0.03 0.29 -0.28 -0.04 7.44 7.38 2rkbD1 TRP 191 HZ3 -0.04 -0.13 -0.13 -0.04 7.13 6.79 2rkbD1 TRP 191 HH2 -0.05 0.16 -0.50 -0.04 7.19 6.77 2rkbD1 GLN 192 H -0.06 0.19 -0.35 -0.55 8.47 7.70 2rkbD1 GLN 192 HA -0.07 0.00 0.20 -0.75 4.36 3.74 2rkbD1 GLN 192 HB2 -0.64 0.02 -0.07 -0.04 2.15 1.41 2rkbD1 GLN 192 HB3 -0.19 0.12 0.09 -0.04 2.02 2.00 2rkbD1 GLN 192 HG2 -0.09 0.01 0.02 -0.04 2.40 2.30 2rkbD1 GLN 192 HG3 -0.07 -0.05 -0.04 -0.04 2.39 2.18 2rkbD1 GLN 192 HE21 0.01 0.03 0.07 -0.04 6.97 7.04 2rkbD1 GLN 192 HE22 -0.03 0.09 0.11 -0.04 7.69 7.82 2rkbD1 HIS 193 H -0.14 -0.00 -0.83 -0.55 8.41 6.89 2rkbD1 HIS 193 HA 0.01 0.18 0.77 -0.75 4.63 4.84 2rkbD1 HIS 193 HB2 -0.01 0.03 -0.04 -0.04 3.26 3.21 2rkbD1 HIS 193 HB3 -0.00 0.00 0.08 -0.04 3.20 3.24 2rkbD1 HIS 193 HD2 0.01 0.06 -0.13 -0.04 6.97 6.86 2rkbD1 HIS 193 HE1 0.03 0.00 -0.04 -0.04 7.75 7.70 2rkbD1 VAL 194 H 0.06 0.50 -0.07 -0.55 8.24 8.18 2rkbD1 VAL 194 HA -0.02 0.18 0.49 -0.75 4.13 4.03 2rkbD1 VAL 194 HB 0.07 -0.07 0.07 -0.04 2.12 2.16 2rkbD1 VAL 194 HG13 -0.02 0.04 -0.28 -0.04 0.97 0.67 2rkbD1 VAL 194 HG23 -0.15 0.02 0.04 -0.04 0.95 0.82 2rkbD1 PRO 195 HA 0.01 0.17 0.63 -0.51 4.44 4.74 2rkbD1 PRO 195 HB2 0.16 -0.05 0.02 -0.04 2.28 2.37 2rkbD1 PRO 195 HB3 0.08 0.03 0.15 -0.04 2.02 2.24 2rkbD1 PRO 195 HG2 0.04 -0.19 0.29 -0.04 2.03 2.13 2rkbD1 PRO 195 HG3 0.05 0.07 0.22 -0.04 2.03 2.33 2rkbD1 PRO 195 HD2 -0.01 0.17 0.28 -0.04 3.68 4.08 2rkbD1 PRO 195 HD3 0.02 0.24 0.35 -0.04 3.65 4.22 2rkbD1 ILE 196 H -0.00 0.78 0.42 -0.55 8.25 8.89 2rkbD1 ILE 196 HA 0.03 0.26 1.13 -0.75 4.18 4.85 2rkbD1 ILE 196 HB 0.00 -0.00 0.07 -0.04 1.89 1.92 2rkbD1 ILE 196 HG12 0.01 -0.06 -0.15 -0.04 1.49 1.25 2rkbD1 ILE 196 HG13 0.01 0.26 -0.32 -0.04 1.21 1.12 2rkbD1 ILE 196 HG23 -0.00 -0.07 -0.32 -0.04 0.93 0.51 2rkbD1 ILE 196 HD13 -0.02 -0.04 -0.17 -0.04 0.88 0.62 2rkbD1 ILE 197 H 0.04 0.75 0.36 -0.55 8.25 8.86 2rkbD1 ILE 197 HA 0.13 0.19 0.92 -0.75 4.18 4.67 2rkbD1 ILE 197 HB 0.03 -0.09 0.20 -0.04 1.89 1.99 2rkbD1 ILE 197 HG12 -0.00 -0.03 -0.12 -0.04 1.49 1.29 2rkbD1 ILE 197 HG13 0.07 0.07 -0.10 -0.04 1.21 1.21 2rkbD1 ILE 197 HG23 0.03 -0.02 -0.16 -0.04 0.93 0.74 2rkbD1 ILE 197 HD13 0.06 -0.02 -0.25 -0.04 0.88 0.63 2rkbD1 ALA 198 H 0.10 0.60 0.14 -0.55 8.40 8.70 2rkbD1 ALA 198 HA 0.03 0.16 0.77 -0.75 4.34 4.55 2rkbD1 ALA 198 HB3 0.20 -0.03 -0.05 -0.04 1.41 1.48 2rkbD1 MET 199 H 0.02 0.73 0.41 -0.55 8.47 9.09 2rkbD1 MET 199 HA 0.04 0.30 0.83 -0.75 4.52 4.94 2rkbD1 MET 199 HB2 0.01 -0.18 -0.19 -0.04 2.15 1.75 2rkbD1 MET 199 HB3 0.02 0.01 -0.24 -0.04 2.03 1.77 2rkbD1 MET 199 HG2 0.01 0.09 -0.08 -0.04 2.63 2.62 2rkbD1 MET 199 HG3 0.01 0.10 0.03 -0.04 2.56 2.66 2rkbD1 MET 199 HE3 0.01 -0.03 -0.19 -0.04 2.10 1.85 2rkbD1 GLU 200 H 0.04 0.58 0.42 -0.55 8.60 9.09 2rkbD1 GLU 200 HA 0.05 0.04 0.78 -0.75 4.29 4.40 2rkbD1 GLU 200 HB2 0.10 0.12 -0.03 -0.04 2.09 2.24 2rkbD1 GLU 200 HB3 0.12 -0.04 -0.01 -0.04 1.99 2.02 2rkbD1 GLU 200 HG2 0.06 0.26 0.34 -0.04 2.34 2.96 2rkbD1 GLU 200 HG3 0.10 0.07 -0.12 -0.04 2.34 2.35 2rkbD1 THR 201 H 0.06 0.23 0.13 -0.55 8.28 8.15 2rkbD1 THR 201 HA 0.06 0.36 1.03 -0.75 4.39 5.09 2rkbD1 THR 201 HB 0.05 0.04 -0.05 -0.04 4.32 4.32 2rkbD1 THR 201 HG23 0.03 0.00 -0.14 -0.04 1.22 1.06 2rkbD1 HIS 202 H 0.13 0.64 0.18 -0.55 8.41 8.81 2rkbD1 HIS 202 HA -0.09 0.02 0.40 -0.75 4.63 4.21 2rkbD1 HIS 202 HB2 -0.07 0.07 -0.04 -0.04 3.26 3.18 2rkbD1 HIS 202 HB3 -0.02 -0.09 0.12 -0.04 3.20 3.17 2rkbD1 HIS 202 HD2 -0.55 -0.14 0.06 -0.04 6.97 6.29 2rkbD1 HIS 202 HE1 -0.04 0.07 -0.02 -0.04 7.75 7.71 2rkbD1 GLY 203 H 0.82 0.13 0.25 -0.55 8.43 9.07 2rkbD1 GLY 203 HA2 0.07 0.13 0.41 -0.51 4.01 4.11 2rkbD1 GLY 203 HA3 -0.00 0.18 0.85 -0.51 4.01 4.54 2rkbD1 ALA 204 H 0.25 0.60 0.02 -0.55 8.40 8.72 2rkbD1 ALA 204 HA -0.05 0.17 0.56 -0.75 4.34 4.26 2rkbD1 ALA 204 HB3 0.00 0.03 -0.15 -0.04 1.41 1.25 2rkbD1 HIS 205 H -0.28 0.09 0.02 -0.55 8.41 7.69 2rkbD1 HIS 205 HA 0.05 0.21 0.83 -0.75 4.63 4.96 2rkbD1 HIS 205 HB2 0.03 -0.01 0.13 -0.04 3.26 3.37 2rkbD1 HIS 205 HB3 0.06 0.07 -0.11 -0.04 3.20 3.17 2rkbD1 HIS 205 HD2 0.03 0.00 -0.01 -0.04 6.97 6.95 2rkbD1 HIS 205 HE1 0.11 0.10 0.05 -0.04 7.75 7.96 2rkbD1 CYS 206 H -0.07 0.37 -0.27 -0.55 8.50 7.98 2rkbD1 CYS 206 HA -0.09 0.08 0.29 -0.75 4.58 4.10 2rkbD1 CYS 206 HB2 -0.01 -0.06 -0.12 -0.04 2.97 2.74 2rkbD1 CYS 206 HB3 -0.07 0.22 -0.06 -0.04 2.97 3.02 2rkbD1 PHE 207 H 0.16 0.16 -0.24 -0.55 8.34 7.87 2rkbD1 PHE 207 HA -0.03 0.06 0.31 -0.75 4.62 4.21 2rkbD1 PHE 207 HB2 -0.05 -0.05 -0.06 -0.04 3.15 2.94 2rkbD1 PHE 207 HB3 -0.02 -0.01 -0.03 -0.04 3.06 2.96 2rkbD1 PHE 207 HD2 -0.03 -0.02 -0.13 -0.04 7.28 7.06 2rkbD1 PHE 207 HE2 -0.04 0.07 -0.30 -0.04 7.38 7.06 2rkbD1 PHE 207 HZ -0.05 0.15 -0.15 -0.04 7.32 7.22 2rkbD1 ASN 208 H 0.10 0.05 -0.24 -0.55 8.53 7.89 2rkbD1 ASN 208 HA -0.25 0.10 0.31 -0.75 4.76 4.17 2rkbD1 ASN 208 HB2 0.02 -0.03 -0.05 -0.04 2.88 2.77 2rkbD1 ASN 208 HB3 0.10 0.02 0.03 -0.04 2.79 2.90 2rkbD1 ASN 208 HD21 -0.06 0.07 -0.11 -0.04 7.03 6.89 2rkbD1 ASN 208 HD22 0.01 -0.02 -0.24 -0.04 7.74 7.45 2rkbD1 ALA 209 H 0.10 0.54 -0.16 -0.55 8.40 8.33 2rkbD1 ALA 209 HA 0.07 0.02 0.32 -0.75 4.34 3.99 2rkbD1 ALA 209 HB3 0.05 0.01 0.02 -0.04 1.41 1.46 2rkbD1 ALA 210 H 0.01 0.45 -0.27 -0.55 8.40 8.03 2rkbD1 ALA 210 HA 0.01 0.25 0.44 -0.75 4.34 4.28 2rkbD1 ALA 210 HB3 0.05 -0.03 0.03 -0.04 1.41 1.41 2rkbD1 ILE 211 H -0.19 0.53 -0.02 -0.55 8.25 8.02 2rkbD1 ILE 211 HA -0.13 0.02 0.34 -0.75 4.18 3.66 2rkbD1 ILE 211 HB -0.22 0.04 0.18 -0.04 1.89 1.85 2rkbD1 ILE 211 HG12 -0.71 0.29 0.03 -0.04 1.49 1.06 2rkbD1 ILE 211 HG13 -0.73 -0.11 -0.06 -0.04 1.21 0.27 2rkbD1 ILE 211 HG23 -0.15 0.01 -0.06 -0.04 0.93 0.69 2rkbD1 ILE 211 HD13 -0.48 -0.01 -0.03 -0.04 0.88 0.33 2rkbD1 THR 212 H -0.08 0.66 -0.09 -0.55 8.28 8.22 2rkbD1 THR 212 HA -0.04 0.02 0.36 -0.75 4.39 3.97 2rkbD1 THR 212 HB -0.01 0.08 0.13 -0.04 4.32 4.48 2rkbD1 THR 212 HG23 -0.02 -0.02 -0.12 -0.04 1.22 1.03 2rkbD1 ALA 213 H -0.01 0.60 -0.05 -0.55 8.40 8.39 2rkbD1 ALA 213 HA -0.00 0.01 0.48 -0.75 4.34 4.07 2rkbD1 ALA 213 HB3 0.01 -0.01 0.09 -0.04 1.41 1.45 2rkbD1 GLY 214 H -0.02 0.38 -0.57 -0.55 8.43 7.67 2rkbD1 GLY 214 HA2 -0.02 0.02 0.32 -0.51 4.01 3.82 2rkbD1 GLY 214 HA3 -0.01 -0.00 0.41 -0.51 4.01 3.90 2rkbD1 LYS 215 H 0.00 0.45 -0.17 -0.55 8.42 8.15 2rkbD1 LYS 215 HA 0.02 -0.01 0.39 -0.75 4.32 3.96 2rkbD1 LYS 215 HB2 0.02 -0.12 0.08 -0.04 1.87 1.80 2rkbD1 LYS 215 HB3 0.01 0.21 -0.14 -0.04 1.79 1.83 2rkbD1 LYS 215 HG2 0.01 0.17 -0.34 -0.04 1.46 1.26 2rkbD1 LYS 215 HG3 0.02 0.07 -0.38 -0.04 1.46 1.13 2rkbD1 LYS 215 HD2 0.02 -0.06 -0.05 -0.04 1.69 1.55 2rkbD1 LYS 215 HD3 0.01 0.03 -0.07 -0.04 1.68 1.61 2rkbD1 LYS 215 HE2 0.01 0.05 -0.03 -0.04 2.99 2.98 2rkbD1 LYS 215 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.88 2rkbD1 LEU 216 H 0.04 0.09 0.09 -0.55 8.37 8.04 2rkbD1 LEU 216 HA 0.05 -0.04 0.41 -0.75 4.35 4.02 2rkbD1 LEU 216 HB2 0.05 0.01 0.08 -0.04 1.64 1.74 2rkbD1 LEU 216 HB3 0.06 0.02 -0.03 -0.04 1.64 1.65 2rkbD1 LEU 216 HG 0.06 0.01 0.05 -0.04 1.64 1.72 2rkbD1 LEU 216 HD13 0.08 -0.02 -0.00 -0.04 0.93 0.94 2rkbD1 LEU 216 HD23 0.08 0.01 -0.10 -0.04 0.89 0.84 2rkbD1 VAL 217 H 0.04 0.12 0.27 -0.55 8.24 8.12 2rkbD1 VAL 217 HA 0.03 0.21 0.80 -0.75 4.13 4.41 2rkbD1 VAL 217 HB 0.02 -0.11 -0.09 -0.04 2.12 1.89 2rkbD1 VAL 217 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.83 2rkbD1 VAL 217 HG23 0.02 0.12 -0.23 -0.04 0.95 0.82 2rkbD1 THR 218 H 0.02 0.24 0.07 -0.55 8.28 8.07 2rkbD1 THR 218 HA 0.02 0.37 1.03 -0.75 4.39 5.06 2rkbD1 THR 218 HB 0.03 -0.00 0.07 -0.04 4.32 4.38 2rkbD1 THR 218 HG23 0.04 0.00 -0.24 -0.04 1.22 0.98 2rkbD1 LEU 219 H -0.03 0.58 0.24 -0.55 8.37 8.62 2rkbD1 LEU 219 HA -0.02 0.09 0.47 -0.75 4.35 4.14 2rkbD1 LEU 219 HB2 -0.08 -0.01 0.11 -0.04 1.64 1.62 2rkbD1 LEU 219 HB3 -0.07 0.03 -0.07 -0.04 1.64 1.49 2rkbD1 LEU 219 HG -0.20 0.03 -0.02 -0.04 1.64 1.40 2rkbD1 LEU 219 HD13 -0.13 0.04 -0.13 -0.04 0.93 0.67 2rkbD1 LEU 219 HD23 -0.43 -0.02 -0.18 -0.04 0.89 0.22 2rkbD1 PRO 220 HA 0.02 0.07 0.43 -0.51 4.44 4.45 2rkbD1 PRO 220 HB2 0.02 0.02 0.03 -0.04 2.28 2.30 2rkbD1 PRO 220 HB3 0.02 0.05 0.15 -0.04 2.02 2.20 2rkbD1 PRO 220 HG2 0.01 -0.04 0.14 -0.04 2.03 2.11 2rkbD1 PRO 220 HG3 0.02 0.06 0.11 -0.04 2.03 2.18 2rkbD1 PRO 220 HD2 0.00 0.02 0.26 -0.04 3.68 3.91 2rkbD1 PRO 220 HD3 0.02 0.20 0.25 -0.04 3.65 4.08 2rkbD1 ASP 221 H -0.00 0.21 -0.12 -0.55 8.40 7.93 2rkbD1 ASP 221 HA 0.00 0.08 0.47 -0.75 4.63 4.43 2rkbD1 ASP 221 HB2 0.00 0.04 -0.11 -0.04 2.71 2.61 2rkbD1 ASP 221 HB3 0.01 0.08 0.08 -0.04 2.70 2.84 2rkbD1 ILE 222 H -0.02 0.14 0.14 -0.55 8.25 7.96 2rkbD1 ILE 222 HA -0.04 0.23 0.83 -0.75 4.18 4.45 2rkbD1 ILE 222 HB -0.04 -0.03 0.21 -0.04 1.89 1.98 2rkbD1 ILE 222 HG12 -0.06 -0.07 0.07 -0.04 1.49 1.39 2rkbD1 ILE 222 HG13 -0.08 0.15 0.16 -0.04 1.21 1.40 2rkbD1 ILE 222 HG23 -0.04 0.02 -0.06 -0.04 0.93 0.80 2rkbD1 ILE 222 HD13 -0.07 -0.02 -0.23 -0.04 0.88 0.53 2rkbD1 THR 223 H -0.02 0.27 0.38 -0.55 8.28 8.35 2rkbD1 THR 223 HA -0.01 0.23 0.88 -0.75 4.39 4.74 2rkbD1 THR 223 HB -0.03 0.01 0.09 -0.04 4.32 4.36 2rkbD1 THR 223 HG23 -0.01 0.04 -0.11 -0.04 1.22 1.09 2rkbD1 SER 224 H -0.01 0.17 -0.05 -0.55 8.46 8.02 2rkbD1 SER 224 HA -0.02 0.12 0.44 -0.75 4.49 4.27 2rkbD1 SER 224 HB2 0.03 0.11 -0.39 -0.04 3.95 3.67 2rkbD1 SER 224 HB3 0.00 0.07 -0.37 -0.04 3.93 3.59 2rkbD1 VAL 225 H -0.04 0.11 0.15 -0.55 8.24 7.90 2rkbD1 VAL 225 HA -0.08 0.21 0.46 -0.75 4.13 3.96 2rkbD1 VAL 225 HB -0.08 -0.06 0.15 -0.04 2.12 2.08 2rkbD1 VAL 225 HG13 -0.07 -0.02 -0.13 -0.04 0.97 0.72 2rkbD1 VAL 225 HG23 -0.25 0.05 0.04 -0.04 0.95 0.75 2rkbD1 ALA 226 H -0.02 0.06 -0.32 -0.55 8.40 7.57 2rkbD1 ALA 226 HA -0.02 0.06 0.48 -0.75 4.34 4.11 2rkbD1 ALA 226 HB3 -0.00 0.01 -0.06 -0.04 1.41 1.32 2rkbD1 LYS 227 H -0.03 0.58 0.08 -0.55 8.42 8.50 2rkbD1 LYS 227 HA -0.04 0.16 0.23 -0.75 4.32 3.91 2rkbD1 LYS 227 HB2 -0.03 -0.09 0.11 -0.04 1.87 1.82 2rkbD1 LYS 227 HB3 -0.04 -0.00 0.06 -0.04 1.79 1.77 2rkbD1 LYS 227 HG2 -0.03 0.20 0.15 -0.04 1.46 1.74 2rkbD1 LYS 227 HG3 -0.02 -0.01 0.08 -0.04 1.46 1.47 2rkbD1 LYS 227 HD2 -0.03 0.04 0.03 -0.04 1.69 1.70 2rkbD1 LYS 227 HD3 -0.04 -0.06 0.03 -0.04 1.68 1.58 2rkbD1 LYS 227 HE2 -0.04 -0.16 -0.15 -0.04 2.99 2.59 2rkbD1 LYS 227 HE3 -0.04 0.04 -0.06 -0.04 2.99 2.89 2rkbD1 SER 228 H -0.02 0.07 -0.25 -0.55 8.46 7.71 2rkbD1 SER 228 HA -0.02 0.06 0.40 -0.75 4.49 4.17 2rkbD1 SER 228 HB2 0.01 -0.05 0.02 -0.04 3.95 3.88 2rkbD1 SER 228 HB3 0.02 0.01 0.05 -0.04 3.93 3.98 2rkbD1 LEU 229 H -0.03 0.68 -0.40 -0.55 8.37 8.08 2rkbD1 LEU 229 HA -0.05 -0.01 0.90 -0.75 4.35 4.44 2rkbD1 LEU 229 HB2 -0.01 0.06 0.12 -0.04 1.64 1.77 2rkbD1 LEU 229 HB3 -0.02 0.27 0.36 -0.04 1.64 2.21 2rkbD1 LEU 229 HG 0.00 -0.20 -0.09 -0.04 1.64 1.31 2rkbD1 LEU 229 HD13 0.01 0.03 0.08 -0.04 0.93 1.01 2rkbD1 LEU 229 HD23 -0.01 0.05 -0.25 -0.04 0.89 0.64 2rkbD1 GLY 230 H -0.06 0.54 -0.11 -0.55 8.43 8.26 2rkbD1 GLY 230 HA2 -0.07 0.05 0.29 -0.51 4.01 3.77 2rkbD1 GLY 230 HA3 -0.09 0.06 0.38 -0.51 4.01 3.85 2rkbD1 ALA 231 H -0.12 0.11 -0.57 -0.55 8.40 7.28 2rkbD1 ALA 231 HA -0.08 -0.02 0.42 -0.75 4.34 3.91 2rkbD1 ALA 231 HB3 -0.20 0.08 -0.13 -0.04 1.41 1.11 2rkbD1 LYS 232 H -0.04 0.11 0.23 -0.55 8.42 8.16 2rkbD1 LYS 232 HA -0.05 0.06 0.43 -0.75 4.32 4.00 2rkbD1 LYS 232 HB2 0.03 -0.06 0.12 -0.04 1.87 1.92 2rkbD1 LYS 232 HB3 0.02 0.11 0.05 -0.04 1.79 1.92 2rkbD1 LYS 232 HG2 -0.03 -0.03 -0.05 -0.04 1.46 1.31 2rkbD1 LYS 232 HG3 -0.05 -0.03 0.10 -0.04 1.46 1.44 2rkbD1 LYS 232 HD2 0.06 -0.10 0.03 -0.04 1.69 1.64 2rkbD1 LYS 232 HD3 0.03 0.24 -0.02 -0.04 1.68 1.89 2rkbD1 LYS 232 HE2 0.01 -0.07 -0.08 -0.04 2.99 2.80 2rkbD1 LYS 232 HE3 0.01 -0.12 0.06 -0.04 2.99 2.90 2rkbD1 THR 233 H 0.05 0.06 -0.21 -0.55 8.28 7.64 2rkbD1 THR 233 HA 0.04 0.36 0.99 -0.75 4.39 5.02 2rkbD1 THR 233 HB 0.13 -0.11 0.02 -0.04 4.32 4.32 2rkbD1 THR 233 HG23 0.09 0.12 -0.10 -0.04 1.22 1.29 2rkbD1 VAL 234 H 0.05 0.21 0.03 -0.55 8.24 7.98 2rkbD1 VAL 234 HA -0.08 -0.01 0.50 -0.75 4.13 3.79 2rkbD1 VAL 234 HB 0.09 -0.09 -0.23 -0.04 2.12 1.86 2rkbD1 VAL 234 HG13 0.16 0.04 -0.16 -0.04 0.97 0.97 2rkbD1 VAL 234 HG23 -0.06 -0.01 -0.17 -0.04 0.95 0.67 2rkbD1 ALA 235 H 0.05 0.80 0.35 -0.55 8.40 9.05 2rkbD1 ALA 235 HA 0.30 0.10 0.46 -0.75 4.34 4.45 2rkbD1 ALA 235 HB3 0.44 -0.05 0.07 -0.04 1.41 1.83 2rkbD1 ALA 236 H 0.17 0.19 0.17 -0.55 8.40 8.38 2rkbD1 ALA 236 HA 0.08 0.13 0.38 -0.75 4.34 4.17 2rkbD1 ALA 236 HB3 0.10 0.04 0.10 -0.04 1.41 1.60 2rkbD1 ARG 237 H 0.08 0.06 -0.18 -0.55 8.46 7.87 2rkbD1 ARG 237 HA -0.10 0.15 0.30 -0.75 4.34 3.94 2rkbD1 ARG 237 HB2 -0.33 0.03 0.04 -0.04 1.90 1.60 2rkbD1 ARG 237 HB3 -0.73 -0.09 -0.05 -0.04 1.80 0.89 2rkbD1 ARG 237 HG2 -1.52 -0.00 -0.06 -0.04 1.67 0.04 2rkbD1 ARG 237 HG3 -0.54 -0.00 -0.15 -0.04 1.67 0.94 2rkbD1 ARG 237 HD2 -0.14 -0.02 0.02 -0.04 3.22 3.04 2rkbD1 ARG 237 HD3 -0.17 0.02 -0.03 -0.04 3.22 3.01 2rkbD1 ALA 238 H -0.10 0.16 -0.51 -0.55 8.40 7.41 2rkbD1 ALA 238 HA -0.26 0.03 0.37 -0.75 4.34 3.73 2rkbD1 ALA 238 HB3 -0.28 0.02 0.06 -0.04 1.41 1.16 2rkbD1 LEU 239 H 0.07 0.32 -0.15 -0.55 8.37 8.06 2rkbD1 LEU 239 HA 0.25 0.05 0.32 -0.75 4.35 4.21 2rkbD1 LEU 239 HB2 0.11 -0.07 -0.00 -0.04 1.64 1.63 2rkbD1 LEU 239 HB3 0.06 0.10 0.02 -0.04 1.64 1.79 2rkbD1 LEU 239 HG 0.04 0.07 -0.18 -0.04 1.64 1.53 2rkbD1 LEU 239 HD13 0.02 0.01 -0.17 -0.04 0.93 0.75 2rkbD1 LEU 239 HD23 0.04 0.01 -0.25 -0.04 0.89 0.64 2rkbD1 GLU 240 H 0.00 0.33 -0.34 -0.55 8.60 8.05 2rkbD1 GLU 240 HA 0.01 0.10 0.40 -0.75 4.29 4.03 2rkbD1 GLU 240 HB2 -0.00 -0.02 0.03 -0.04 2.09 2.06 2rkbD1 GLU 240 HB3 -0.05 0.05 0.12 -0.04 1.99 2.07 2rkbD1 GLU 240 HG2 -0.03 0.01 -0.25 -0.04 2.34 2.03 2rkbD1 GLU 240 HG3 -0.00 0.02 0.02 -0.04 2.34 2.33 2rkbD1 CYS 241 H -0.06 0.42 -0.24 -0.55 8.50 8.07 2rkbD1 CYS 241 HA -0.06 0.00 0.39 -0.75 4.58 4.17 2rkbD1 CYS 241 HB2 -0.08 0.17 0.10 -0.04 2.97 3.11 2rkbD1 CYS 241 HB3 -0.07 -0.02 -0.01 -0.04 2.97 2.84 2rkbD1 MET 242 H 0.04 0.33 -0.70 -0.55 8.47 7.59 2rkbD1 MET 242 HA 0.02 0.05 0.42 -0.75 4.52 4.25 2rkbD1 MET 242 HB2 0.01 0.17 0.09 -0.04 2.15 2.39 2rkbD1 MET 242 HB3 -0.01 -0.01 0.08 -0.04 2.03 2.05 2rkbD1 MET 242 HG2 0.14 0.00 0.07 -0.04 2.63 2.81 2rkbD1 MET 242 HG3 -0.03 -0.05 0.06 -0.04 2.56 2.50 2rkbD1 MET 242 HE3 -0.10 0.01 0.08 -0.04 2.10 2.05 2rkbD1 GLN 243 H -0.00 0.51 -0.35 -0.55 8.47 8.08 2rkbD1 GLN 243 HA -0.01 0.15 0.67 -0.75 4.36 4.42 2rkbD1 GLN 243 HB2 -0.01 0.00 -0.00 -0.04 2.15 2.11 2rkbD1 GLN 243 HB3 -0.00 -0.04 0.08 -0.04 2.02 2.01 2rkbD1 GLN 243 HG2 0.00 0.13 0.13 -0.04 2.40 2.62 2rkbD1 GLN 243 HG3 0.00 -0.08 0.03 -0.04 2.39 2.30 2rkbD1 GLN 243 HE21 -0.01 0.01 -0.08 -0.04 6.97 6.85 2rkbD1 GLN 243 HE22 0.00 0.06 -0.02 -0.04 7.69 7.69 2rkbD1 VAL 244 H -0.02 0.14 -0.11 -0.55 8.24 7.70 2rkbD1 VAL 244 HA -0.01 0.18 0.87 -0.75 4.13 4.42 2rkbD1 VAL 244 HB -0.02 -0.03 0.01 -0.04 2.12 2.04 2rkbD1 VAL 244 HG13 -0.04 0.02 0.06 -0.04 0.97 0.96 2rkbD1 VAL 244 HG23 -0.03 -0.01 -0.14 -0.04 0.95 0.73 2rkbD1 CYS 245 H -0.02 0.53 0.08 -0.55 8.50 8.54 2rkbD1 CYS 245 HA -0.02 0.31 0.84 -0.75 4.58 4.97 2rkbD1 CYS 245 HB2 -0.03 -0.13 -0.07 -0.04 2.97 2.71 2rkbD1 CYS 245 HB3 -0.02 0.07 -0.09 -0.04 2.97 2.89 2rkbD1 LYS 246 H -0.02 0.28 0.05 -0.55 8.42 8.18 2rkbD1 LYS 246 HA -0.09 0.11 0.60 -0.75 4.32 4.19 2rkbD1 LYS 246 HB2 -0.02 0.05 0.07 -0.04 1.87 1.93 2rkbD1 LYS 246 HB3 -0.04 0.00 0.16 -0.04 1.79 1.88 2rkbD1 LYS 246 HG2 -0.04 0.05 -0.00 -0.04 1.46 1.43 2rkbD1 LYS 246 HG3 -0.35 -0.07 -0.17 -0.04 1.46 0.84 2rkbD1 LYS 246 HD2 -0.16 0.00 0.08 -0.04 1.69 1.57 2rkbD1 LYS 246 HD3 -0.06 0.01 0.01 -0.04 1.68 1.59 2rkbD1 LYS 246 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.95 2rkbD1 LYS 246 HE3 -0.43 -0.03 -0.10 -0.04 2.99 2.39 2rkbD1 ILE 247 H -0.13 0.29 0.23 -0.55 8.25 8.10 2rkbD1 ILE 247 HA -0.08 0.27 1.11 -0.75 4.18 4.73 2rkbD1 ILE 247 HB 0.03 0.01 0.05 -0.04 1.89 1.94 2rkbD1 ILE 247 HG12 0.00 -0.01 -0.26 -0.04 1.49 1.18 2rkbD1 ILE 247 HG13 -0.01 0.23 -0.53 -0.04 1.21 0.86 2rkbD1 ILE 247 HG23 0.18 -0.05 -0.26 -0.04 0.93 0.75 2rkbD1 ILE 247 HD13 0.07 -0.05 -0.26 -0.04 0.88 0.60 2rkbD1 HIS 248 H 0.02 0.91 0.40 -0.55 8.41 9.19 2rkbD1 HIS 248 HA -0.01 0.16 0.86 -0.75 4.63 4.88 2rkbD1 HIS 248 HB2 0.00 -0.09 0.20 -0.04 3.26 3.34 2rkbD1 HIS 248 HB3 -0.01 -0.01 -0.02 -0.04 3.20 3.12 2rkbD1 HIS 248 HD2 -0.01 -0.02 -0.02 -0.04 6.97 6.86 2rkbD1 HIS 248 HE1 -0.01 0.17 0.01 -0.04 7.75 7.88 2rkbD1 SER 249 H -0.00 0.25 0.10 -0.55 8.46 8.26 2rkbD1 SER 249 HA 0.07 0.15 0.75 -0.75 4.49 4.71 2rkbD1 SER 249 HB2 -0.26 0.01 -0.02 -0.04 3.95 3.64 2rkbD1 SER 249 HB3 -0.13 0.05 0.13 -0.04 3.93 3.94 2rkbD1 GLU 250 H 0.05 0.74 0.32 -0.55 8.60 9.17 2rkbD1 GLU 250 HA -0.01 0.18 0.92 -0.75 4.29 4.63 2rkbD1 GLU 250 HB2 0.02 -0.04 -0.04 -0.04 2.09 1.98 2rkbD1 GLU 250 HB3 -0.00 -0.01 -0.08 -0.04 1.99 1.86 2rkbD1 GLU 250 HG2 0.04 0.04 -0.49 -0.04 2.34 1.88 2rkbD1 GLU 250 HG3 -0.00 -0.02 -0.16 -0.04 2.34 2.11 2rkbD1 VAL 251 H -0.03 0.28 0.14 -0.55 8.24 8.09 2rkbD1 VAL 251 HA 0.02 0.28 0.93 -0.75 4.13 4.61 2rkbD1 VAL 251 HB -0.10 0.06 0.05 -0.04 2.12 2.09 2rkbD1 VAL 251 HG13 -0.07 -0.04 -0.34 -0.04 0.97 0.47 2rkbD1 VAL 251 HG23 0.00 -0.01 -0.21 -0.04 0.95 0.69 2rkbD1 VAL 252 H 0.02 0.60 0.45 -0.55 8.24 8.76 2rkbD1 VAL 252 HA -0.01 0.27 0.98 -0.75 4.13 4.62 2rkbD1 VAL 252 HB 0.01 -0.04 0.08 -0.04 2.12 2.14 2rkbD1 VAL 252 HG13 0.01 0.03 -0.25 -0.04 0.97 0.72 2rkbD1 VAL 252 HG23 0.02 0.03 -0.12 -0.04 0.95 0.85 2rkbD1 GLU 253 H 0.02 0.23 0.18 -0.55 8.60 8.48 2rkbD1 GLU 253 HA 0.08 0.10 0.57 -0.75 4.29 4.28 2rkbD1 GLU 253 HB2 0.02 -0.04 0.14 -0.04 2.09 2.17 2rkbD1 GLU 253 HB3 0.04 -0.03 0.16 -0.04 1.99 2.11 2rkbD1 GLU 253 HG2 0.02 0.04 0.11 -0.04 2.34 2.47 2rkbD1 GLU 253 HG3 0.03 0.12 0.08 -0.04 2.34 2.52 2rkbD1 ASP 254 H 0.03 0.28 0.23 -0.55 8.40 8.39 2rkbD1 ASP 254 HA 0.01 0.01 0.40 -0.75 4.63 4.30 2rkbD1 ASP 254 HB2 0.00 0.13 0.17 -0.04 2.71 2.97 2rkbD1 ASP 254 HB3 -0.02 0.05 0.02 -0.04 2.70 2.71 2rkbD1 THR 255 H 0.02 0.13 -0.16 -0.55 8.28 7.72 2rkbD1 THR 255 HA 0.00 0.11 0.32 -0.75 4.39 4.07 2rkbD1 THR 255 HB 0.00 0.12 -0.01 -0.04 4.32 4.40 2rkbD1 THR 255 HG23 0.02 0.04 0.08 -0.04 1.22 1.32 2rkbD1 GLU 256 H 0.01 0.13 -0.38 -0.55 8.60 7.82 2rkbD1 GLU 256 HA 0.00 0.13 0.40 -0.75 4.29 4.08 2rkbD1 GLU 256 HB2 0.02 0.07 0.06 -0.04 2.09 2.20 2rkbD1 GLU 256 HB3 0.02 0.05 -0.02 -0.04 1.99 1.99 2rkbD1 GLU 256 HG2 0.01 0.12 0.02 -0.04 2.34 2.45 2rkbD1 GLU 256 HG3 0.01 -0.09 0.03 -0.04 2.34 2.24 2rkbD1 ALA 257 H 0.01 0.31 -0.27 -0.55 8.40 7.90 2rkbD1 ALA 257 HA 0.03 0.13 0.08 -0.75 4.34 3.82 2rkbD1 ALA 257 HB3 0.01 0.04 -0.01 -0.04 1.41 1.42 2rkbD1 VAL 258 H -0.00 0.72 -0.05 -0.55 8.24 8.36 2rkbD1 VAL 258 HA -0.01 -0.03 0.41 -0.75 4.13 3.74 2rkbD1 VAL 258 HB -0.01 0.12 0.04 -0.04 2.12 2.23 2rkbD1 VAL 258 HG13 -0.02 0.00 -0.18 -0.04 0.97 0.73 2rkbD1 VAL 258 HG23 -0.02 0.01 -0.05 -0.04 0.95 0.85 2rkbD1 SER 259 H -0.02 0.70 -0.15 -0.55 8.46 8.44 2rkbD1 SER 259 HA -0.06 0.00 0.35 -0.75 4.49 4.03 2rkbD1 SER 259 HB2 -0.03 0.04 0.10 -0.04 3.95 4.01 2rkbD1 SER 259 HB3 -0.03 0.03 0.19 -0.04 3.93 4.08 2rkbD1 ALA 260 H -0.02 0.46 -0.45 -0.55 8.40 7.84 2rkbD1 ALA 260 HA -0.25 0.02 0.37 -0.75 4.34 3.73 2rkbD1 ALA 260 HB3 0.14 0.01 -0.00 -0.04 1.41 1.52 2rkbD1 VAL 261 H -0.01 0.44 -0.16 -0.55 8.24 7.96 2rkbD1 VAL 261 HA 0.02 -0.05 0.34 -0.75 4.13 3.69 2rkbD1 VAL 261 HB -0.01 0.17 0.18 -0.04 2.12 2.42 2rkbD1 VAL 261 HG13 -0.00 -0.03 -0.11 -0.04 0.97 0.79 2rkbD1 VAL 261 HG23 0.01 0.03 -0.14 -0.04 0.95 0.81 2rkbD1 GLN 262 H -0.06 0.58 -0.20 -0.55 8.47 8.25 2rkbD1 GLN 262 HA -0.04 -0.01 0.37 -0.75 4.36 3.93 2rkbD1 GLN 262 HB2 -0.04 -0.04 0.06 -0.04 2.15 2.09 2rkbD1 GLN 262 HB3 -0.09 0.21 0.14 -0.04 2.02 2.24 2rkbD1 GLN 262 HG2 -0.05 0.00 -0.04 -0.04 2.40 2.27 2rkbD1 GLN 262 HG3 -0.07 0.01 -0.26 -0.04 2.39 2.03 2rkbD1 GLN 262 HE21 -0.02 -0.00 -0.01 -0.04 6.97 6.90 2rkbD1 GLN 262 HE22 -0.04 -0.01 -0.02 -0.04 7.69 7.58 2rkbD1 GLN 263 H -0.23 0.49 -0.09 -0.55 8.47 8.10 2rkbD1 GLN 263 HA -0.16 0.05 0.46 -0.75 4.36 3.95 2rkbD1 GLN 263 HB2 -1.23 0.03 0.12 -0.04 2.15 1.03 2rkbD1 GLN 263 HB3 -0.69 -0.03 0.02 -0.04 2.02 1.28 2rkbD1 GLN 263 HG2 -0.27 -0.04 0.01 -0.04 2.40 2.07 2rkbD1 GLN 263 HG3 -0.35 0.30 0.10 -0.04 2.39 2.40 2rkbD1 GLN 263 HE21 -0.19 0.07 -0.08 -0.04 6.97 6.72 2rkbD1 GLN 263 HE22 -0.32 0.01 -0.27 -0.04 7.69 7.07 2rkbD1 LEU 264 H -0.05 0.79 -0.07 -0.55 8.37 8.50 2rkbD1 LEU 264 HA 0.18 -0.04 0.39 -0.75 4.35 4.12 2rkbD1 LEU 264 HB2 0.18 0.09 0.10 -0.04 1.64 1.97 2rkbD1 LEU 264 HB3 0.07 0.11 0.08 -0.04 1.64 1.85 2rkbD1 LEU 264 HG 0.10 -0.08 -0.05 -0.04 1.64 1.57 2rkbD1 LEU 264 HD13 0.05 -0.02 -0.11 -0.04 0.93 0.81 2rkbD1 LEU 264 HD23 0.10 -0.03 0.03 -0.04 0.89 0.95 2rkbD1 LEU 265 H -0.00 0.42 -0.41 -0.55 8.37 7.83 2rkbD1 LEU 265 HA 0.02 -0.06 0.25 -0.75 4.35 3.81 2rkbD1 LEU 265 HB2 0.00 -0.02 0.04 -0.04 1.64 1.62 2rkbD1 LEU 265 HB3 -0.01 0.26 0.17 -0.04 1.64 2.02 2rkbD1 LEU 265 HG 0.00 0.04 -0.29 -0.04 1.64 1.35 2rkbD1 LEU 265 HD13 0.01 -0.04 -0.19 -0.04 0.93 0.67 2rkbD1 LEU 265 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.76 2rkbD1 ASP 266 H -0.01 0.42 -0.06 -0.55 8.40 8.20 2rkbD1 ASP 266 HA 0.01 0.06 0.46 -0.75 4.63 4.41 2rkbD1 ASP 266 HB2 -0.02 0.04 0.16 -0.04 2.71 2.84 2rkbD1 ASP 266 HB3 0.00 -0.02 0.03 -0.04 2.70 2.67 2rkbD1 ASP 267 H 0.04 0.69 -0.06 -0.55 8.40 8.52 2rkbD1 ASP 267 HA 0.06 0.11 0.61 -0.75 4.63 4.66 2rkbD1 ASP 267 HB2 0.13 0.02 0.09 -0.04 2.71 2.90 2rkbD1 ASP 267 HB3 0.07 -0.16 -0.00 -0.04 2.70 2.57 2rkbD1 GLU 268 H 0.06 0.63 0.04 -0.55 8.60 8.78 2rkbD1 GLU 268 HA 0.06 0.20 0.91 -0.75 4.29 4.70 2rkbD1 GLU 268 HB2 0.05 0.05 0.07 -0.04 2.09 2.22 2rkbD1 GLU 268 HB3 0.04 -0.01 0.13 -0.04 1.99 2.11 2rkbD1 GLU 268 HG2 0.06 -0.09 -0.17 -0.04 2.34 2.10 2rkbD1 GLU 268 HG3 0.03 -0.04 -0.04 -0.04 2.34 2.25 2rkbD1 ARG 269 H 0.04 0.19 -0.38 -0.55 8.46 7.76 2rkbD1 ARG 269 HA 0.03 0.36 0.46 -0.75 4.34 4.43 2rkbD1 ARG 269 HB2 0.02 -0.09 0.16 -0.04 1.90 1.95 2rkbD1 ARG 269 HB3 0.03 0.06 0.05 -0.04 1.80 1.90 2rkbD1 ARG 269 HG2 0.04 -0.05 -0.96 -0.04 1.67 0.66 2rkbD1 ARG 269 HG3 0.03 -0.03 -0.01 -0.04 1.67 1.62 2rkbD1 ARG 269 HD2 0.03 -0.05 -0.02 -0.04 3.22 3.14 2rkbD1 ARG 269 HD3 0.04 0.06 -0.08 -0.04 3.22 3.19 2rkbD1 MET 270 H 0.03 0.24 -0.25 -0.55 8.47 7.95 2rkbD1 MET 270 HA 0.02 0.11 0.63 -0.75 4.52 4.53 2rkbD1 MET 270 HB2 0.03 -0.06 -0.09 -0.04 2.15 1.99 2rkbD1 MET 270 HB3 0.03 0.16 -0.05 -0.04 2.03 2.13 2rkbD1 MET 270 HG2 0.04 0.12 -0.24 -0.04 2.63 2.51 2rkbD1 MET 270 HG3 0.04 -0.13 -0.11 -0.04 2.56 2.32 2rkbD1 MET 270 HE3 0.04 0.07 -0.04 -0.04 2.10 2.12 2rkbD1 LEU 271 H 0.02 0.21 0.02 -0.55 8.37 8.07 2rkbD1 LEU 271 HA 0.02 0.10 0.67 -0.75 4.35 4.38 2rkbD1 LEU 271 HB2 0.01 0.01 -0.02 -0.04 1.64 1.59 2rkbD1 LEU 271 HB3 0.01 0.05 0.07 -0.04 1.64 1.73 2rkbD1 LEU 271 HG 0.01 0.03 -0.42 -0.04 1.64 1.21 2rkbD1 LEU 271 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.79 2rkbD1 LEU 271 HD23 0.01 -0.02 -0.22 -0.04 0.89 0.61 2rkbD1 VAL 272 H 0.02 0.19 0.11 -0.55 8.24 8.01 2rkbD1 VAL 272 HA 0.02 0.32 0.84 -0.75 4.13 4.55 2rkbD1 VAL 272 HB 0.03 -0.11 0.12 -0.04 2.12 2.13 2rkbD1 VAL 272 HG13 0.04 0.04 -0.27 -0.04 0.97 0.74 2rkbD1 VAL 272 HG23 0.03 0.02 -0.19 -0.04 0.95 0.78 2rkbD1 GLU 273 H 0.02 0.62 0.17 -0.55 8.60 8.87 2rkbD1 GLU 273 HA 0.01 0.23 0.39 -0.75 4.29 4.16 2rkbD1 GLU 273 HB2 0.02 0.15 0.19 -0.04 2.09 2.41 2rkbD1 GLU 273 HB3 0.01 -0.28 0.05 -0.04 1.99 1.73 2rkbD1 GLU 273 HG2 0.00 0.31 -0.10 -0.04 2.34 2.52 2rkbD1 GLU 273 HG3 0.01 0.17 -0.30 -0.04 2.34 2.18 2rkbD1 PRO 274 HA 0.00 0.18 0.26 -0.51 4.44 4.38 2rkbD1 PRO 274 HB2 -0.01 -0.13 -0.05 -0.04 2.28 2.05 2rkbD1 PRO 274 HB3 -0.01 0.05 -0.06 -0.04 2.02 1.95 2rkbD1 PRO 274 HG2 -0.02 0.14 0.01 -0.04 2.03 2.12 2rkbD1 PRO 274 HG3 -0.02 0.12 0.04 -0.04 2.03 2.13 2rkbD1 PRO 274 HD2 -0.01 0.03 0.22 -0.04 3.68 3.88 2rkbD1 PRO 274 HD3 -0.00 0.28 0.21 -0.04 3.65 4.10 2rkbD1 ALA 275 H 0.01 0.11 -0.31 -0.55 8.40 7.66 2rkbD1 ALA 275 HA 0.01 0.08 0.30 -0.75 4.34 3.98 2rkbD1 ALA 275 HB3 0.02 -0.00 -0.10 -0.04 1.41 1.29 2rkbD1 CYS 276 H 0.03 0.30 -0.34 -0.55 8.50 7.94 2rkbD1 CYS 276 HA 0.02 0.02 0.53 -0.75 4.58 4.40 2rkbD1 CYS 276 HB2 0.04 -0.00 0.09 -0.04 2.97 3.06 2rkbD1 CYS 276 HB3 0.03 0.23 0.04 -0.04 2.97 3.23 2rkbD1 GLY 277 H 0.02 0.38 -0.28 -0.55 8.43 8.01 2rkbD1 GLY 277 HA2 0.05 0.01 0.29 -0.51 4.01 3.85 2rkbD1 GLY 277 HA3 0.03 0.25 0.29 -0.51 4.01 4.07 2rkbD1 ALA 278 H 0.02 0.32 -0.46 -0.55 8.40 7.74 2rkbD1 ALA 278 HA 0.03 0.03 0.25 -0.75 4.34 3.89 2rkbD1 ALA 278 HB3 0.02 0.03 -0.10 -0.04 1.41 1.31 2rkbD1 ALA 279 H 0.02 0.22 -0.43 -0.55 8.40 7.65 2rkbD1 ALA 279 HA 0.00 0.08 0.27 -0.75 4.34 3.93 2rkbD1 ALA 279 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 2rkbD1 LEU 280 H 0.04 0.39 -0.12 -0.55 8.37 8.14 2rkbD1 LEU 280 HA -0.03 0.06 0.38 -0.75 4.35 4.01 2rkbD1 LEU 280 HB2 0.12 0.04 0.03 -0.04 1.64 1.79 2rkbD1 LEU 280 HB3 0.18 -0.02 0.02 -0.04 1.64 1.78 2rkbD1 LEU 280 HG 0.02 -0.03 -0.08 -0.04 1.64 1.50 2rkbD1 LEU 280 HD13 0.07 0.01 -0.13 -0.04 0.93 0.84 2rkbD1 LEU 280 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.80 2rkbD1 ALA 281 H 0.05 0.37 -0.68 -0.55 8.40 7.59 2rkbD1 ALA 281 HA 0.12 -0.00 0.29 -0.75 4.34 4.00 2rkbD1 ALA 281 HB3 0.04 0.07 -0.09 -0.04 1.41 1.39 2rkbD1 ALA 282 H 0.00 0.48 -0.53 -0.55 8.40 7.80 2rkbD1 ALA 282 HA -0.01 -0.00 0.29 -0.75 4.34 3.86 2rkbD1 ALA 282 HB3 -0.02 0.02 0.01 -0.04 1.41 1.38 2rkbD1 ILE 283 H -0.09 0.27 -0.35 -0.55 8.25 7.53 2rkbD1 ILE 283 HA -0.11 0.12 0.49 -0.75 4.18 3.93 2rkbD1 ILE 283 HB -0.48 -0.06 0.18 -0.04 1.89 1.49 2rkbD1 ILE 283 HG12 -0.14 -0.04 0.01 -0.04 1.49 1.28 2rkbD1 ILE 283 HG13 -0.20 -0.03 -0.03 -0.04 1.21 0.91 2rkbD1 ILE 283 HG23 -0.26 0.01 -0.09 -0.04 0.93 0.54 2rkbD1 ILE 283 HD13 -0.09 0.02 -0.17 -0.04 0.88 0.59 2rkbD1 TYR 284 H -0.25 0.35 0.10 -0.55 8.29 7.94 2rkbD1 TYR 284 HA -0.04 0.08 0.26 -0.75 4.56 4.11 2rkbD1 TYR 284 HB2 -0.02 -0.02 -0.01 -0.04 3.06 2.97 2rkbD1 TYR 284 HB3 -0.03 0.01 -0.04 -0.04 2.98 2.88 2rkbD1 TYR 284 HD2 -0.03 0.01 -0.05 -0.04 7.15 7.04 2rkbD1 TYR 284 HE2 -0.04 0.00 -0.06 -0.04 6.85 6.71 2rkbD1 SER 285 H 0.05 0.53 -0.45 -0.55 8.46 8.05 2rkbD1 SER 285 HA 0.04 0.19 0.92 -0.75 4.49 4.88 2rkbD1 SER 285 HB2 0.02 0.28 0.07 -0.04 3.95 4.28 2rkbD1 SER 285 HB3 0.01 -0.05 0.15 -0.04 3.93 3.99 2rkbD1 GLY 286 H -0.00 0.70 -0.21 -0.55 8.43 8.37 2rkbD1 GLY 286 HA2 -0.03 0.10 0.34 -0.51 4.01 3.91 2rkbD1 GLY 286 HA3 -0.02 0.09 0.44 -0.51 4.01 4.01 2rkbD1 LEU 287 H -0.02 0.18 -0.28 -0.55 8.37 7.70 2rkbD1 LEU 287 HA -0.03 0.03 0.36 -0.75 4.35 3.95 2rkbD1 LEU 287 HB2 -0.02 0.10 0.20 -0.04 1.64 1.88 2rkbD1 LEU 287 HB3 -0.03 -0.00 -0.10 -0.04 1.64 1.46 2rkbD1 LEU 287 HG -0.01 -0.06 -0.12 -0.04 1.64 1.41 2rkbD1 LEU 287 HD13 -0.03 -0.00 -0.04 -0.04 0.93 0.82 2rkbD1 LEU 287 HD23 -0.01 0.02 -0.12 -0.04 0.89 0.74 2rkbD1 LEU 288 H -0.04 0.48 -0.06 -0.55 8.37 8.20 2rkbD1 LEU 288 HA -0.06 0.03 0.30 -0.75 4.35 3.87 2rkbD1 LEU 288 HB2 -0.05 0.02 0.01 -0.04 1.64 1.58 2rkbD1 LEU 288 HB3 -0.05 0.17 -0.17 -0.04 1.64 1.55 2rkbD1 LEU 288 HG -0.04 0.07 -0.12 -0.04 1.64 1.51 2rkbD1 LEU 288 HD13 -0.04 -0.03 -0.19 -0.04 0.93 0.63 2rkbD1 LEU 288 HD23 -0.05 -0.00 -0.18 -0.04 0.89 0.62 2rkbD1 ARG 289 H -0.04 0.10 -0.35 -0.55 8.46 7.62 2rkbD1 ARG 289 HA -0.04 0.15 0.44 -0.75 4.34 4.14 2rkbD1 ARG 289 HB2 -0.03 0.02 0.19 -0.04 1.90 2.03 2rkbD1 ARG 289 HB3 -0.03 -0.04 -0.01 -0.04 1.80 1.69 2rkbD1 ARG 289 HG2 -0.04 0.13 0.03 -0.04 1.67 1.75 2rkbD1 ARG 289 HG3 -0.04 0.04 0.05 -0.04 1.67 1.68 2rkbD1 ARG 289 HD2 -0.03 -0.04 0.02 -0.04 3.22 3.13 2rkbD1 ARG 289 HD3 -0.03 0.06 0.00 -0.04 3.22 3.21 2rkbD1 ARG 290 H -0.04 0.64 -0.02 -0.55 8.46 8.49 2rkbD1 ARG 290 HA -0.04 0.00 0.38 -0.75 4.34 3.94 2rkbD1 ARG 290 HB2 -0.03 0.10 0.11 -0.04 1.90 2.03 2rkbD1 ARG 290 HB3 -0.05 0.05 0.12 -0.04 1.80 1.88 2rkbD1 ARG 290 HG2 -0.04 -0.04 -0.01 -0.04 1.67 1.54 2rkbD1 ARG 290 HG3 -0.03 -0.01 0.03 -0.04 1.67 1.61 2rkbD1 ARG 290 HD2 -0.03 -0.03 -0.02 -0.04 3.22 3.10 2rkbD1 ARG 290 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 2rkbD1 LEU 291 H -0.07 0.78 -0.06 -0.55 8.37 8.47 2rkbD1 LEU 291 HA -0.11 -0.04 0.32 -0.75 4.35 3.76 2rkbD1 LEU 291 HB2 -0.12 0.11 -0.02 -0.04 1.64 1.58 2rkbD1 LEU 291 HB3 -0.23 0.02 -0.19 -0.04 1.64 1.20 2rkbD1 LEU 291 HG -0.11 0.13 -0.03 -0.04 1.64 1.59 2rkbD1 LEU 291 HD13 -0.20 -0.02 -0.16 -0.04 0.93 0.51 2rkbD1 LEU 291 HD23 -0.23 -0.02 -0.07 -0.04 0.89 0.54 2rkbD1 GLN 292 H -0.06 0.44 -0.48 -0.55 8.47 7.82 2rkbD1 GLN 292 HA -0.05 0.10 0.36 -0.75 4.36 4.01 2rkbD1 GLN 292 HB2 -0.04 0.10 0.21 -0.04 2.15 2.38 2rkbD1 GLN 292 HB3 -0.03 -0.05 -0.07 -0.04 2.02 1.83 2rkbD1 GLN 292 HG2 -0.04 0.12 -0.21 -0.04 2.40 2.23 2rkbD1 GLN 292 HG3 -0.04 -0.02 -0.09 -0.04 2.39 2.20 2rkbD1 GLN 292 HE21 -0.02 0.02 -0.09 -0.04 6.97 6.84 2rkbD1 GLN 292 HE22 -0.02 0.28 -0.13 -0.04 7.69 7.77 2rkbD1 ALA 293 H -0.04 0.60 -0.03 -0.55 8.40 8.38 2rkbD1 ALA 293 HA -0.03 0.02 0.44 -0.75 4.34 4.02 2rkbD1 ALA 293 HB3 -0.03 -0.01 0.13 -0.04 1.41 1.45 2rkbD1 GLU 294 H -0.04 0.87 0.03 -0.55 8.60 8.91 2rkbD1 GLU 294 HA -0.03 -0.02 0.37 -0.75 4.29 3.86 2rkbD1 GLU 294 HB2 -0.06 0.01 0.06 -0.04 2.09 2.07 2rkbD1 GLU 294 HB3 -0.03 -0.05 0.07 -0.04 1.99 1.93 2rkbD1 GLU 294 HG2 -0.03 -0.05 0.03 -0.04 2.34 2.25 2rkbD1 GLU 294 HG3 -0.04 0.11 0.02 -0.04 2.34 2.39 2rkbD1 GLY 295 H -0.04 0.28 -1.04 -0.55 8.43 7.08 2rkbD1 GLY 295 HA2 -0.02 0.15 0.31 -0.51 4.01 3.93 2rkbD1 GLY 295 HA3 -0.02 0.04 0.57 -0.51 4.01 4.09 2rkbD1 CYS 296 H -0.06 0.29 -0.18 -0.55 8.50 8.00 2rkbD1 CYS 296 HA 0.01 0.08 0.45 -0.75 4.58 4.37 2rkbD1 CYS 296 HB2 -0.28 -0.05 -0.00 -0.04 2.97 2.60 2rkbD1 CYS 296 HB3 -0.12 -0.06 0.11 -0.04 2.97 2.86 2rkbD1 LEU 297 H -0.04 0.26 -0.76 -0.55 8.37 7.28 2rkbD1 LEU 297 HA -0.00 0.12 0.47 -0.75 4.35 4.18 2rkbD1 LEU 297 HB2 -0.06 -0.08 -0.37 -0.04 1.64 1.09 2rkbD1 LEU 297 HB3 -0.03 0.07 -0.15 -0.04 1.64 1.49 2rkbD1 LEU 297 HG -0.16 0.01 -0.53 -0.04 1.64 0.92 2rkbD1 LEU 297 HD13 -0.07 -0.04 -0.18 -0.04 0.93 0.60 2rkbD1 LEU 297 HD23 0.02 0.00 0.04 -0.04 0.89 0.91 2rkbD1 PRO 298 HA -0.02 0.08 0.44 -0.51 4.44 4.44 2rkbD1 PRO 298 HB2 -0.02 0.10 0.06 -0.04 2.28 2.38 2rkbD1 PRO 298 HB3 -0.02 -0.00 0.14 -0.04 2.02 2.10 2rkbD1 PRO 298 HG2 -0.02 -0.04 -0.05 -0.04 2.03 1.88 2rkbD1 PRO 298 HG3 -0.02 0.05 0.12 -0.04 2.03 2.13 2rkbD1 PRO 298 HD2 -0.01 0.10 0.17 -0.04 3.68 3.90 2rkbD1 PRO 298 HD3 -0.00 0.14 0.15 -0.04 3.65 3.89 2rkbD1 PRO 299 HA -0.02 0.11 0.42 -0.51 4.44 4.43 2rkbD1 PRO 299 HB2 -0.01 -0.04 0.04 -0.04 2.28 2.23 2rkbD1 PRO 299 HB3 -0.01 0.00 0.11 -0.04 2.02 2.08 2rkbD1 PRO 299 HG2 -0.01 -0.02 0.11 -0.04 2.03 2.06 2rkbD1 PRO 299 HG3 -0.02 0.13 0.13 -0.04 2.03 2.23 2rkbD1 PRO 299 HD2 -0.02 0.04 0.22 -0.04 3.68 3.89 2rkbD1 PRO 299 HD3 -0.02 0.17 0.24 -0.04 3.65 4.00 2rkbD1 SER 300 H -0.02 0.12 -0.40 -0.55 8.46 7.62 2rkbD1 SER 300 HA -0.01 0.20 0.81 -0.75 4.49 4.73 2rkbD1 SER 300 HB2 -0.01 0.02 -0.13 -0.04 3.95 3.80 2rkbD1 SER 300 HB3 -0.01 -0.05 0.02 -0.04 3.93 3.84 2rkbD1 LEU 301 H -0.01 0.27 0.05 -0.55 8.37 8.13 2rkbD1 LEU 301 HA -0.02 0.19 0.99 -0.75 4.35 4.75 2rkbD1 LEU 301 HB2 -0.01 -0.01 -0.01 -0.04 1.64 1.57 2rkbD1 LEU 301 HB3 -0.02 -0.03 0.08 -0.04 1.64 1.64 2rkbD1 LEU 301 HG -0.02 0.09 -0.20 -0.04 1.64 1.46 2rkbD1 LEU 301 HD13 -0.02 -0.02 -0.34 -0.04 0.93 0.51 2rkbD1 LEU 301 HD23 -0.02 -0.03 -0.19 -0.04 0.89 0.61 2rkbD1 THR 302 H -0.03 0.23 0.12 -0.55 8.28 8.06 2rkbD1 THR 302 HA 0.01 0.03 0.34 -0.75 4.39 4.01 2rkbD1 THR 302 HB -0.05 0.02 0.11 -0.04 4.32 4.37 2rkbD1 THR 302 HG23 -0.09 0.01 -0.16 -0.04 1.22 0.95 2rkbD1 SER 303 H 0.00 0.05 -0.44 -0.55 8.46 7.53 2rkbD1 SER 303 HA 0.12 0.27 0.34 -0.75 4.49 4.46 2rkbD1 SER 303 HB2 0.46 -0.09 0.01 -0.04 3.95 4.29 2rkbD1 SER 303 HB3 0.30 0.31 0.10 -0.04 3.93 4.60 2rkbD1 VAL 304 H 0.17 0.49 0.25 -0.55 8.24 8.60 2rkbD1 VAL 304 HA 0.02 0.13 0.83 -0.75 4.13 4.35 2rkbD1 VAL 304 HB 0.00 0.09 -0.16 -0.04 2.12 2.01 2rkbD1 VAL 304 HG13 0.01 0.02 -0.07 -0.04 0.97 0.89 2rkbD1 VAL 304 HG23 0.00 -0.03 -0.34 -0.04 0.95 0.54 2rkbD1 VAL 305 H 0.03 0.72 0.33 -0.55 8.24 8.77 2rkbD1 VAL 305 HA 0.13 0.23 1.09 -0.75 4.13 4.83 2rkbD1 VAL 305 HB 0.04 0.01 0.18 -0.04 2.12 2.31 2rkbD1 VAL 305 HG13 0.07 -0.03 -0.23 -0.04 0.97 0.74 2rkbD1 VAL 305 HG23 0.02 0.01 -0.09 -0.04 0.95 0.84 2rkbD1 VAL 306 H 0.06 0.78 0.37 -0.55 8.24 8.90 2rkbD1 VAL 306 HA -0.00 0.17 1.07 -0.75 4.13 4.62 2rkbD1 VAL 306 HB -0.00 -0.03 0.10 -0.04 2.12 2.15 2rkbD1 VAL 306 HG13 -0.02 -0.02 -0.27 -0.04 0.97 0.62 2rkbD1 VAL 306 HG23 -0.03 0.02 -0.16 -0.04 0.95 0.74 2rkbD1 ILE 307 H -0.02 0.77 0.34 -0.55 8.25 8.78 2rkbD1 ILE 307 HA -0.00 0.10 0.69 -0.75 4.18 4.21 2rkbD1 ILE 307 HB -0.11 -0.04 0.32 -0.04 1.89 2.03 2rkbD1 ILE 307 HG12 -0.03 0.05 -0.02 -0.04 1.49 1.45 2rkbD1 ILE 307 HG13 -0.04 0.11 -0.02 -0.04 1.21 1.22 2rkbD1 ILE 307 HG23 -0.15 -0.05 -0.11 -0.04 0.93 0.57 2rkbD1 ILE 307 HD13 -0.12 -0.01 -0.05 -0.04 0.88 0.65 2rkbD1 VAL 308 H 0.02 0.68 0.29 -0.55 8.24 8.68 2rkbD1 VAL 308 HA 0.02 0.08 0.72 -0.75 4.13 4.20 2rkbD1 VAL 308 HB 0.04 -0.07 0.20 -0.04 2.12 2.25 2rkbD1 VAL 308 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.90 2rkbD1 VAL 308 HG23 0.03 0.06 -0.08 -0.04 0.95 0.92 2rkbD1 CYS 309 H 0.01 0.37 0.06 -0.55 8.50 8.40 2rkbD1 CYS 309 HA 0.21 0.01 0.34 -0.75 4.58 4.39 2rkbD1 CYS 309 HB2 0.35 -0.08 -0.04 -0.04 2.97 3.16 2rkbD1 CYS 309 HB3 -0.05 0.03 0.09 -0.04 2.97 3.00 2rkbD1 GLY 310 H 0.06 0.03 -0.32 -0.55 8.43 7.65 2rkbD1 GLY 310 HA2 0.04 0.04 0.29 -0.51 4.01 3.87 2rkbD1 GLY 310 HA3 0.05 0.25 0.53 -0.51 4.01 4.33 2rkbD1 GLY 311 H 0.03 0.63 0.39 -0.55 8.43 8.93 2rkbD1 GLY 311 HA2 0.00 -0.11 0.36 -0.51 4.01 3.75 2rkbD1 GLY 311 HA3 0.02 -0.03 0.79 -0.51 4.01 4.28 2rkbD1 ASN 312 H -0.01 -0.07 0.16 -0.55 8.53 8.07 2rkbD1 ASN 312 HA -0.00 0.33 0.78 -0.75 4.76 5.12 2rkbD1 ASN 312 HB2 -0.01 -0.18 0.12 -0.04 2.88 2.77 2rkbD1 ASN 312 HB3 -0.00 0.07 0.03 -0.04 2.79 2.84 2rkbD1 ASN 312 HD21 -0.04 0.57 0.26 -0.04 7.03 7.79 2rkbD1 ASN 312 HD22 -0.03 -0.32 0.06 -0.04 7.74 7.42 2rkbD1 ASN 313 H -0.00 -0.11 0.04 -0.55 8.53 7.91 2rkbD1 ASN 313 HA 0.00 0.18 0.42 -0.75 4.76 4.61 2rkbD1 ASN 313 HB2 -0.00 -0.01 0.12 -0.04 2.88 2.94 2rkbD1 ASN 313 HB3 -0.00 -0.13 0.22 -0.04 2.79 2.83 2rkbD1 ASN 313 HD21 -0.01 0.07 0.05 -0.04 7.03 7.09 2rkbD1 ASN 313 HD22 -0.01 -0.14 0.11 -0.04 7.74 7.66 2rkbD1 ILE 314 H 0.00 0.74 0.33 -0.55 8.25 8.77 2rkbD1 ILE 314 HA -0.00 -0.04 0.44 -0.75 4.18 3.82 2rkbD1 ILE 314 HB 0.00 0.01 -0.36 -0.04 1.89 1.51 2rkbD1 ILE 314 HG12 0.00 0.20 -0.26 -0.04 1.49 1.39 2rkbD1 ILE 314 HG13 0.00 -0.00 -0.24 -0.04 1.21 0.93 2rkbD1 ILE 314 HG23 0.01 -0.00 -0.59 -0.04 0.93 0.31 2rkbD1 ILE 314 HD13 -0.00 -0.06 0.01 -0.04 0.88 0.79 2rkbD1 ASN 315 H 0.00 0.20 0.19 -0.55 8.53 8.37 2rkbD1 ASN 315 HA 0.00 0.22 0.37 -0.75 4.76 4.61 2rkbD1 ASN 315 HB2 0.00 -0.02 0.19 -0.04 2.88 3.02 2rkbD1 ASN 315 HB3 0.00 0.31 0.09 -0.04 2.79 3.15 2rkbD1 ASN 315 HD21 0.00 0.01 -0.08 -0.04 7.03 6.92 2rkbD1 ASN 315 HD22 0.00 0.17 -0.12 -0.04 7.74 7.75 2rkbD1 SER 316 H 0.00 0.28 0.14 -0.55 8.46 8.33 2rkbD1 SER 316 HA 0.00 0.11 0.36 -0.75 4.49 4.21 2rkbD1 SER 316 HB2 0.00 -0.07 0.14 -0.04 3.95 3.98 2rkbD1 SER 316 HB3 0.00 0.09 0.03 -0.04 3.93 4.01 2rkbD1 ARG 317 H 0.00 0.13 -0.10 -0.55 8.46 7.94 2rkbD1 ARG 317 HA 0.00 0.12 0.42 -0.75 4.34 4.13 2rkbD1 ARG 317 HB2 0.01 -0.03 0.04 -0.04 1.90 1.87 2rkbD1 ARG 317 HB3 0.01 0.06 0.02 -0.04 1.80 1.85 2rkbD1 ARG 317 HG2 0.00 0.06 0.03 -0.04 1.67 1.72 2rkbD1 ARG 317 HG3 0.00 -0.06 0.07 -0.04 1.67 1.64 2rkbD1 ARG 317 HD2 0.01 0.03 0.00 -0.04 3.22 3.22 2rkbD1 ARG 317 HD3 0.01 0.06 0.01 -0.04 3.22 3.25 2rkbD1 GLU 318 H 0.00 0.07 -0.25 -0.55 8.60 7.88 2rkbD1 GLU 318 HA 0.00 0.07 0.41 -0.75 4.29 4.02 2rkbD1 GLU 318 HB2 0.00 -0.08 0.13 -0.04 2.09 2.10 2rkbD1 GLU 318 HB3 -0.00 0.04 -0.00 -0.04 1.99 1.98 2rkbD1 GLU 318 HG2 0.00 0.01 -0.01 -0.04 2.34 2.30 2rkbD1 GLU 318 HG3 -0.00 0.03 -0.07 -0.04 2.34 2.25 2rkbD1 LEU 319 H -0.00 0.65 -0.07 -0.55 8.37 8.40 2rkbD1 LEU 319 HA -0.01 -0.03 0.40 -0.75 4.35 3.95 2rkbD1 LEU 319 HB2 -0.00 -0.03 0.03 -0.04 1.64 1.59 2rkbD1 LEU 319 HB3 -0.00 0.19 0.11 -0.04 1.64 1.90 2rkbD1 LEU 319 HG -0.01 0.02 -0.17 -0.04 1.64 1.43 2rkbD1 LEU 319 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 2rkbD1 LEU 319 HD23 -0.01 0.00 -0.09 -0.04 0.89 0.75 2rkbD1 GLN 320 H 0.00 0.46 -0.20 -0.55 8.47 8.19 2rkbD1 GLN 320 HA 0.00 0.02 0.39 -0.75 4.36 4.02 2rkbD1 GLN 320 HB2 0.00 0.07 0.23 -0.04 2.15 2.41 2rkbD1 GLN 320 HB3 0.01 -0.00 -0.03 -0.04 2.02 1.96 2rkbD1 GLN 320 HG2 0.00 0.01 0.02 -0.04 2.40 2.38 2rkbD1 GLN 320 HG3 0.00 -0.01 0.00 -0.04 2.39 2.35 2rkbD1 GLN 320 HE21 -0.00 0.04 -0.01 -0.04 6.97 6.95 2rkbD1 GLN 320 HE22 -0.00 0.00 -0.02 -0.04 7.69 7.64 2rkbD1 ALA 321 H 0.01 0.57 -0.04 -0.55 8.40 8.39 2rkbD1 ALA 321 HA 0.03 0.02 0.41 -0.75 4.34 4.05 2rkbD1 ALA 321 HB3 0.02 0.03 0.14 -0.04 1.41 1.55 2rkbD1 LEU 322 H -0.00 0.64 -0.07 -0.55 8.37 8.39 2rkbD1 LEU 322 HA -0.04 -0.01 0.38 -0.75 4.35 3.92 2rkbD1 LEU 322 HB2 -0.02 0.14 0.17 -0.04 1.64 1.90 2rkbD1 LEU 322 HB3 -0.04 -0.10 -0.00 -0.04 1.64 1.46 2rkbD1 LEU 322 HG -0.02 0.23 0.10 -0.04 1.64 1.90 2rkbD1 LEU 322 HD13 -0.02 -0.04 -0.02 -0.04 0.93 0.80 2rkbD1 LEU 322 HD23 -0.09 -0.03 0.02 -0.04 0.89 0.76 2rkbD1 LYS 323 H 0.01 0.70 -0.07 -0.55 8.42 8.50 2rkbD1 LYS 323 HA 0.01 -0.02 0.26 -0.75 4.32 3.81 2rkbD1 LYS 323 HB2 0.00 0.12 0.13 -0.04 1.87 2.09 2rkbD1 LYS 323 HB3 0.00 -0.10 0.00 -0.04 1.79 1.65 2rkbD1 LYS 323 HG2 -0.01 -0.07 -0.06 -0.04 1.46 1.28 2rkbD1 LYS 323 HG3 -0.01 0.11 0.04 -0.04 1.46 1.56 2rkbD1 LYS 323 HD2 -0.02 -0.05 -0.08 -0.04 1.69 1.49 2rkbD1 LYS 323 HD3 -0.01 0.01 -0.13 -0.04 1.68 1.51 2rkbD1 LYS 323 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2rkbD1 LYS 323 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2rkbD1 THR 324 H 0.03 0.64 -0.23 -0.55 8.28 8.17 2rkbD1 THR 324 HA 0.02 0.02 0.52 -0.75 4.39 4.20 2rkbD1 THR 324 HB 0.04 0.08 0.24 -0.04 4.32 4.64 2rkbD1 THR 324 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.05 2rkbD1 HIS 325 H 0.13 0.86 0.16 -0.55 8.41 9.02 2rkbD1 HIS 325 HA -0.00 -0.01 0.41 -0.75 4.63 4.27 2rkbD1 HIS 325 HB2 -0.00 -0.02 0.13 -0.04 3.26 3.33 2rkbD1 HIS 325 HB3 -0.00 0.06 0.14 -0.04 3.20 3.35 2rkbD1 HIS 325 HD2 -0.00 -0.02 0.02 -0.04 6.97 6.92 2rkbD1 HIS 325 HE1 -0.01 -0.03 0.01 -0.04 7.75 7.68 2rkbD1 LEU 326 H 0.10 0.26 -0.89 -0.55 8.37 7.30 2rkbD1 LEU 326 HA 0.11 0.12 0.86 -0.75 4.35 4.69 2rkbD1 LEU 326 HB2 0.04 0.13 -0.03 -0.04 1.64 1.74 2rkbD1 LEU 326 HB3 0.04 -0.08 0.12 -0.04 1.64 1.67 2rkbD1 LEU 326 HG 0.07 -0.06 -0.02 -0.04 1.64 1.59 2rkbD1 LEU 326 HD13 0.11 0.08 -0.31 -0.04 0.93 0.78 2rkbD1 LEU 326 HD23 -0.01 -0.08 -0.22 -0.04 0.89 0.55 2rkbD1 GLY 327 H 0.03 0.65 -0.08 -0.55 8.43 8.48 2rkbD1 GLY 327 HA2 0.01 -0.01 0.44 -0.51 4.01 3.93 2rkbD1 GLY 327 HA3 0.01 -0.05 0.39 -0.51 4.01 3.85 2rkbD1 GLN 328 H 0.01 0.29 -0.01 -0.55 8.47 8.22 2rkbD1 GLN 328 HA -0.00 0.19 0.54 -0.75 4.36 4.34 2rkbD1 GLN 328 HB2 -0.00 -0.10 -0.01 -0.04 2.15 2.00 2rkbD1 GLN 328 HB3 -0.01 -0.04 0.02 -0.04 2.02 1.95 2rkbD1 GLN 328 HG2 -0.00 0.13 -0.07 -0.04 2.40 2.42 2rkbD1 GLN 328 HG3 0.01 0.12 -0.71 -0.04 2.39 1.76 2rkbD1 GLN 328 HE21 -0.01 0.05 0.08 -0.04 6.97 7.06 2rkbD1 GLN 328 HE22 0.00 0.06 -0.01 -0.04 7.69 7.70