============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 35 1.000 38.104 127.103 24.026 -99.200 -91.000 TYR 36 0.840 40.501 119.668 31.508 -99.200 -91.000 HIS 40 0.900 36.464 128.059 30.036 -99.200 -91.000 TYR 44 0.840 36.159 128.028 19.481 -99.200 -91.000 TYR 51 0.840 33.746 134.328 12.079 -99.200 -91.000 TYR 80 0.840 31.578 131.450 32.449 -99.200 -91.000 HIS 82 0.900 27.535 141.021 30.619 -99.200 -91.000 TYR 96 0.840 50.474 135.322 24.587 -99.200 -91.000 TYR 97 0.840 46.097 135.900 26.787 -99.200 -91.000 TYR 120 0.840 43.316 101.100 20.776 -99.200 -91.000 TYR 122 0.840 48.947 96.979 29.907 -99.200 -91.000 TYR 142 0.840 46.603 110.539 9.318 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r5uB1 GLN 23 HA -0.04 -0.04 0.20 -0.75 4.36 3.72 2r5uB1 GLN 23 HB2 -0.06 -0.05 -0.01 -0.04 2.15 1.99 2r5uB1 GLN 23 HB3 -0.10 0.03 -0.03 -0.04 2.02 1.88 2r5uB1 GLN 23 HG2 -0.01 -0.02 0.03 -0.04 2.40 2.36 2r5uB1 GLN 23 HG3 -0.01 -0.05 0.01 -0.04 2.39 2.30 2r5uB1 GLN 23 HE21 0.07 -0.01 0.01 -0.04 6.97 6.99 2r5uB1 GLN 23 HE22 0.03 -0.03 -0.00 -0.04 7.69 7.64 2r5uB1 PRO 24 HA -0.09 0.07 0.35 -0.51 4.44 4.26 2r5uB1 PRO 24 HB2 -0.38 0.01 -0.01 -0.04 2.28 1.86 2r5uB1 PRO 24 HB3 -0.06 0.04 0.12 -0.04 2.02 2.07 2r5uB1 PRO 24 HG2 0.10 0.01 0.06 -0.04 2.03 2.16 2r5uB1 PRO 24 HG3 0.00 0.03 0.07 -0.04 2.03 2.10 2r5uB1 PRO 24 HD2 -0.22 0.04 0.11 -0.04 3.68 3.57 2r5uB1 PRO 24 HD3 -0.03 0.10 0.16 -0.04 3.65 3.84 2r5uB1 PRO 25 HA -0.10 0.01 0.53 -0.51 4.44 4.38 2r5uB1 PRO 25 HB2 -0.07 0.13 0.15 -0.04 2.28 2.44 2r5uB1 PRO 25 HB3 -0.06 -0.02 0.11 -0.04 2.02 2.01 2r5uB1 PRO 25 HG2 -0.05 0.02 -0.17 -0.04 2.03 1.80 2r5uB1 PRO 25 HG3 -0.05 0.05 0.08 -0.04 2.03 2.06 2r5uB1 PRO 25 HD2 -0.06 0.06 0.22 -0.04 3.68 3.86 2r5uB1 PRO 25 HD3 -0.06 0.16 0.19 -0.04 3.65 3.89 2r5uB1 GLN 26 H -0.10 0.25 0.27 -0.55 8.47 8.35 2r5uB1 GLN 26 HA -0.08 0.08 0.57 -0.75 4.36 4.18 2r5uB1 GLN 26 HB2 -0.08 -0.20 0.02 -0.04 2.15 1.85 2r5uB1 GLN 26 HB3 -0.42 0.24 -0.32 -0.04 2.02 1.49 2r5uB1 GLN 26 HG2 -0.18 0.17 -0.02 -0.04 2.40 2.33 2r5uB1 GLN 26 HG3 -0.08 -0.20 -0.20 -0.04 2.39 1.87 2r5uB1 GLN 26 HE21 -0.42 -0.07 -0.06 -0.04 6.97 6.37 2r5uB1 GLN 26 HE22 -0.52 0.52 -0.12 -0.04 7.69 7.52 2r5uB1 ASP 27 H -0.00 0.21 0.00 -0.55 8.40 8.07 2r5uB1 ASP 27 HA 0.01 0.16 0.52 -0.75 4.63 4.57 2r5uB1 ASP 27 HB2 -0.02 0.19 -0.02 -0.04 2.71 2.82 2r5uB1 ASP 27 HB3 -0.01 -0.03 0.14 -0.04 2.70 2.76 2r5uB1 LEU 28 H 0.06 0.29 0.05 -0.55 8.37 8.22 2r5uB1 LEU 28 HA 0.19 0.06 0.51 -0.75 4.35 4.36 2r5uB1 LEU 28 HB2 0.09 0.05 0.14 -0.04 1.64 1.88 2r5uB1 LEU 28 HB3 0.14 0.07 -0.04 -0.04 1.64 1.77 2r5uB1 LEU 28 HG 0.11 0.10 0.02 -0.04 1.64 1.83 2r5uB1 LEU 28 HD13 0.19 -0.00 0.03 -0.04 0.93 1.11 2r5uB1 LEU 28 HD23 0.20 0.00 -0.01 -0.04 0.89 1.04 2r5uB1 ALA 29 H 0.05 0.13 -0.07 -0.55 8.40 7.96 2r5uB1 ALA 29 HA 0.02 0.13 0.44 -0.75 4.34 4.18 2r5uB1 ALA 29 HB3 0.02 0.04 0.06 -0.04 1.41 1.49 2r5uB1 ALA 30 H 0.03 0.07 -0.25 -0.55 8.40 7.70 2r5uB1 ALA 30 HA -0.08 0.06 0.45 -0.75 4.34 4.02 2r5uB1 ALA 30 HB3 0.09 0.06 0.10 -0.04 1.41 1.62 2r5uB1 GLU 31 H 0.05 0.40 -0.16 -0.55 8.60 8.35 2r5uB1 GLU 31 HA 0.11 0.05 0.45 -0.75 4.29 4.15 2r5uB1 GLU 31 HB2 0.24 0.12 0.18 -0.04 2.09 2.58 2r5uB1 GLU 31 HB3 0.36 -0.05 -0.01 -0.04 1.99 2.26 2r5uB1 GLU 31 HG2 -0.04 0.04 0.05 -0.04 2.34 2.35 2r5uB1 GLU 31 HG3 0.09 0.21 0.10 -0.04 2.34 2.70 2r5uB1 GLN 32 H -0.04 0.49 -0.14 -0.55 8.47 8.23 2r5uB1 GLN 32 HA -0.25 -0.00 0.50 -0.75 4.36 3.85 2r5uB1 GLN 32 HB2 -0.06 0.13 0.22 -0.04 2.15 2.40 2r5uB1 GLN 32 HB3 -0.09 0.03 0.03 -0.04 2.02 1.95 2r5uB1 GLN 32 HG2 0.00 -0.03 0.02 -0.04 2.40 2.35 2r5uB1 GLN 32 HG3 0.05 0.04 0.08 -0.04 2.39 2.52 2r5uB1 GLN 32 HE21 0.13 -0.00 -0.05 -0.04 6.97 7.01 2r5uB1 GLN 32 HE22 0.26 -0.02 -0.03 -0.04 7.69 7.86 2r5uB1 SER 33 H -0.18 0.48 -0.09 -0.55 8.46 8.13 2r5uB1 SER 33 HA -0.18 0.09 0.31 -0.75 4.49 3.95 2r5uB1 SER 33 HB2 -0.70 0.03 0.11 -0.04 3.95 3.36 2r5uB1 SER 33 HB3 -0.79 -0.07 -0.05 -0.04 3.93 2.98 2r5uB1 VAL 34 H -0.04 0.57 -0.19 -0.55 8.24 8.04 2r5uB1 VAL 34 HA 0.08 -0.02 0.50 -0.75 4.13 3.93 2r5uB1 VAL 34 HB 0.17 0.12 0.12 -0.04 2.12 2.49 2r5uB1 VAL 34 HG13 0.22 -0.01 -0.18 -0.04 0.97 0.96 2r5uB1 VAL 34 HG23 0.07 0.05 -0.10 -0.04 0.95 0.93 2r5uB1 LEU 35 H -0.00 0.50 -0.18 -0.55 8.37 8.14 2r5uB1 LEU 35 HA 0.01 0.01 0.35 -0.75 4.35 3.96 2r5uB1 LEU 35 HB2 -0.16 0.13 0.14 -0.04 1.64 1.70 2r5uB1 LEU 35 HB3 -0.13 -0.06 -0.03 -0.04 1.64 1.38 2r5uB1 LEU 35 HG -0.04 0.15 0.07 -0.04 1.64 1.78 2r5uB1 LEU 35 HD13 -0.33 -0.03 -0.00 -0.04 0.93 0.53 2r5uB1 LEU 35 HD23 -0.16 -0.01 -0.07 -0.04 0.89 0.61 2r5uB1 GLY 36 H -0.09 0.61 -0.13 -0.55 8.43 8.28 2r5uB1 GLY 36 HA2 -0.08 -0.06 0.16 -0.51 4.01 3.51 2r5uB1 GLY 36 HA3 -0.07 0.25 0.20 -0.51 4.01 3.88 2r5uB1 GLY 37 H -0.02 0.55 -0.21 -0.55 8.43 8.21 2r5uB1 GLY 37 HA2 0.01 0.02 0.38 -0.51 4.01 3.90 2r5uB1 GLY 37 HA3 0.03 -0.01 0.33 -0.51 4.01 3.85 2r5uB1 MET 38 H 0.01 0.59 -0.09 -0.55 8.47 8.42 2r5uB1 MET 38 HA -0.02 -0.04 0.47 -0.75 4.52 4.17 2r5uB1 MET 38 HB2 -0.02 0.13 0.09 -0.04 2.15 2.31 2r5uB1 MET 38 HB3 -0.06 -0.05 -0.01 -0.04 2.03 1.87 2r5uB1 MET 38 HG2 -0.00 -0.08 -0.10 -0.04 2.63 2.40 2r5uB1 MET 38 HG3 0.06 0.25 0.04 -0.04 2.56 2.87 2r5uB1 MET 38 HE3 -0.22 0.00 -0.02 -0.04 2.10 1.82 2r5uB1 LEU 39 H -0.04 0.46 -0.32 -0.55 8.37 7.93 2r5uB1 LEU 39 HA -0.04 0.14 0.45 -0.75 4.35 4.15 2r5uB1 LEU 39 HB2 -0.06 0.21 0.10 -0.04 1.64 1.84 2r5uB1 LEU 39 HB3 -0.07 -0.17 0.03 -0.04 1.64 1.39 2r5uB1 LEU 39 HG -0.07 0.16 -0.02 -0.04 1.64 1.66 2r5uB1 LEU 39 HD13 -0.13 -0.04 -0.09 -0.04 0.93 0.63 2r5uB1 LEU 39 HD23 -0.07 -0.04 -0.23 -0.04 0.89 0.50 2r5uB1 LEU 40 H -0.02 0.34 -0.43 -0.55 8.37 7.72 2r5uB1 LEU 40 HA -0.01 0.08 0.77 -0.75 4.35 4.44 2r5uB1 LEU 40 HB2 -0.00 0.08 0.10 -0.04 1.64 1.78 2r5uB1 LEU 40 HB3 0.00 -0.13 0.08 -0.04 1.64 1.55 2r5uB1 LEU 40 HG -0.02 0.14 -0.03 -0.04 1.64 1.69 2r5uB1 LEU 40 HD13 -0.00 0.01 -0.10 -0.04 0.93 0.79 2r5uB1 LEU 40 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 2r5uB1 SER 41 H -0.00 0.42 -0.11 -0.55 8.46 8.22 2r5uB1 SER 41 HA 0.01 0.09 0.89 -0.75 4.49 4.73 2r5uB1 SER 41 HB2 0.01 0.14 -0.14 -0.04 3.95 3.92 2r5uB1 SER 41 HB3 0.01 0.11 0.01 -0.04 3.93 4.02 2r5uB1 LYS 42 H 0.03 0.20 0.17 -0.55 8.42 8.27 2r5uB1 LYS 42 HA 0.04 0.17 0.68 -0.75 4.32 4.45 2r5uB1 LYS 42 HB2 0.07 0.04 0.13 -0.04 1.87 2.08 2r5uB1 LYS 42 HB3 0.06 -0.02 0.13 -0.04 1.79 1.92 2r5uB1 LYS 42 HG2 0.19 -0.02 -0.16 -0.04 1.46 1.42 2r5uB1 LYS 42 HG3 0.31 0.04 0.07 -0.04 1.46 1.84 2r5uB1 LYS 42 HD2 0.08 0.04 -0.03 -0.04 1.69 1.74 2r5uB1 LYS 42 HD3 0.06 -0.03 -0.01 -0.04 1.68 1.66 2r5uB1 LYS 42 HE2 0.07 -0.03 -0.04 -0.04 2.99 2.94 2r5uB1 LYS 42 HE3 0.02 0.05 -0.02 -0.04 2.99 2.99 2r5uB1 ASP 43 H 0.03 0.11 -0.04 -0.55 8.40 7.95 2r5uB1 ASP 43 HA 0.04 0.12 0.50 -0.75 4.63 4.54 2r5uB1 ASP 43 HB2 0.02 -0.02 0.02 -0.04 2.71 2.69 2r5uB1 ASP 43 HB3 0.02 0.05 0.01 -0.04 2.70 2.75 2r5uB1 ALA 44 H 0.01 0.12 -0.41 -0.55 8.40 7.57 2r5uB1 ALA 44 HA 0.02 0.03 0.47 -0.75 4.34 4.10 2r5uB1 ALA 44 HB3 0.02 0.07 -0.03 -0.04 1.41 1.42 2r5uB1 ILE 45 H -0.06 0.36 -0.06 -0.55 8.25 7.94 2r5uB1 ILE 45 HA -0.13 0.01 0.44 -0.75 4.18 3.75 2r5uB1 ILE 45 HB -0.38 0.12 0.19 -0.04 1.89 1.79 2r5uB1 ILE 45 HG12 -0.15 -0.07 0.08 -0.04 1.49 1.30 2r5uB1 ILE 45 HG13 -0.09 0.18 0.25 -0.04 1.21 1.51 2r5uB1 ILE 45 HG23 -0.78 -0.00 -0.10 -0.04 0.93 0.00 2r5uB1 ILE 45 HD13 -0.05 0.00 0.05 -0.04 0.88 0.85 2r5uB1 ALA 46 H -0.08 0.41 -0.19 -0.55 8.40 7.99 2r5uB1 ALA 46 HA -0.06 0.05 0.32 -0.75 4.34 3.89 2r5uB1 ALA 46 HB3 0.08 0.03 0.08 -0.04 1.41 1.55 2r5uB1 ASP 47 H -0.00 0.41 -0.18 -0.55 8.40 8.08 2r5uB1 ASP 47 HA 0.02 0.04 0.45 -0.75 4.63 4.39 2r5uB1 ASP 47 HB2 0.02 0.11 0.21 -0.04 2.71 3.00 2r5uB1 ASP 47 HB3 0.03 -0.10 -0.07 -0.04 2.70 2.52 2r5uB1 VAL 48 H 0.01 0.56 -0.18 -0.55 8.24 8.07 2r5uB1 VAL 48 HA 0.05 -0.03 0.41 -0.75 4.13 3.80 2r5uB1 VAL 48 HB 0.05 0.15 0.17 -0.04 2.12 2.45 2r5uB1 VAL 48 HG13 0.26 -0.02 -0.12 -0.04 0.97 1.05 2r5uB1 VAL 48 HG23 0.07 0.02 -0.06 -0.04 0.95 0.95 2r5uB1 LEU 49 H -0.01 0.60 -0.08 -0.55 8.37 8.33 2r5uB1 LEU 49 HA 0.11 0.04 0.42 -0.75 4.35 4.17 2r5uB1 LEU 49 HB2 -0.03 0.10 0.12 -0.04 1.64 1.79 2r5uB1 LEU 49 HB3 0.04 0.00 -0.04 -0.04 1.64 1.60 2r5uB1 LEU 49 HG -0.11 -0.03 -0.00 -0.04 1.64 1.46 2r5uB1 LEU 49 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.75 2r5uB1 LEU 49 HD23 0.09 0.00 0.01 -0.04 0.89 0.95 2r5uB1 GLU 50 H 0.03 0.32 -0.34 -0.55 8.60 8.06 2r5uB1 GLU 50 HA 0.03 0.01 0.46 -0.75 4.29 4.04 2r5uB1 GLU 50 HB2 0.01 0.09 0.02 -0.04 2.09 2.17 2r5uB1 GLU 50 HB3 0.02 -0.09 0.07 -0.04 1.99 1.95 2r5uB1 GLU 50 HG2 0.02 0.22 0.17 -0.04 2.34 2.71 2r5uB1 GLU 50 HG3 0.02 -0.08 0.14 -0.04 2.34 2.38 2r5uB1 ARG 51 H 0.02 0.36 -0.41 -0.55 8.46 7.88 2r5uB1 ARG 51 HA -0.01 0.17 0.78 -0.75 4.34 4.53 2r5uB1 ARG 51 HB2 -0.01 0.05 0.06 -0.04 1.90 1.95 2r5uB1 ARG 51 HB3 -0.04 -0.06 -0.13 -0.04 1.80 1.53 2r5uB1 ARG 51 HG2 -0.02 -0.04 -0.06 -0.04 1.67 1.50 2r5uB1 ARG 51 HG3 -0.00 -0.01 -0.26 -0.04 1.67 1.35 2r5uB1 ARG 51 HD2 0.00 0.09 0.01 -0.04 3.22 3.28 2r5uB1 ARG 51 HD3 -0.03 -0.08 -0.07 -0.04 3.22 3.00 2r5uB1 LEU 52 H 0.03 0.39 0.15 -0.55 8.37 8.39 2r5uB1 LEU 52 HA -0.07 0.13 0.79 -0.75 4.35 4.45 2r5uB1 LEU 52 HB2 0.04 0.00 -0.04 -0.04 1.64 1.60 2r5uB1 LEU 52 HB3 -0.22 -0.02 -0.03 -0.04 1.64 1.33 2r5uB1 LEU 52 HG -0.06 0.04 -0.02 -0.04 1.64 1.56 2r5uB1 LEU 52 HD13 -0.32 -0.04 -0.07 -0.04 0.93 0.45 2r5uB1 LEU 52 HD23 -0.20 0.04 -0.16 -0.04 0.89 0.53 2r5uB1 ARG 53 H -0.06 0.13 0.17 -0.55 8.46 8.16 2r5uB1 ARG 53 HA 0.07 0.21 0.77 -0.75 4.34 4.63 2r5uB1 ARG 53 HB2 0.00 0.03 -0.02 -0.04 1.90 1.87 2r5uB1 ARG 53 HB3 0.03 0.03 0.10 -0.04 1.80 1.92 2r5uB1 ARG 53 HG2 -0.01 -0.07 -0.21 -0.04 1.67 1.34 2r5uB1 ARG 53 HG3 -0.01 0.04 -0.03 -0.04 1.67 1.63 2r5uB1 ARG 53 HD2 0.00 0.01 -0.10 -0.04 3.22 3.09 2r5uB1 ARG 53 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 2r5uB1 PRO 54 HA 0.14 -0.06 0.55 -0.51 4.44 4.56 2r5uB1 PRO 54 HB2 0.07 0.06 -0.03 -0.04 2.28 2.33 2r5uB1 PRO 54 HB3 0.11 0.01 0.10 -0.04 2.02 2.19 2r5uB1 PRO 54 HG2 0.06 0.07 0.09 -0.04 2.03 2.21 2r5uB1 PRO 54 HG3 0.08 0.05 0.07 -0.04 2.03 2.19 2r5uB1 PRO 54 HD2 0.07 0.15 0.23 -0.04 3.68 4.10 2r5uB1 PRO 54 HD3 0.14 0.13 0.10 -0.04 3.65 3.97 2r5uB1 GLY 55 H 0.10 0.06 0.16 -0.55 8.43 8.20 2r5uB1 GLY 55 HA2 0.06 -0.00 0.31 -0.51 4.01 3.87 2r5uB1 GLY 55 HA3 0.04 0.21 0.53 -0.51 4.01 4.27 2r5uB1 ASP 56 H -0.01 0.30 -0.18 -0.55 8.40 7.97 2r5uB1 ASP 56 HA -0.06 0.14 0.29 -0.75 4.63 4.24 2r5uB1 ASP 56 HB2 -0.24 0.05 0.09 -0.04 2.71 2.57 2r5uB1 ASP 56 HB3 -0.30 -0.05 -0.03 -0.04 2.70 2.28 2r5uB1 PHE 57 H 0.20 -0.02 -0.31 -0.55 8.34 7.67 2r5uB1 PHE 57 HA 0.03 0.03 0.56 -0.75 4.62 4.48 2r5uB1 PHE 57 HB2 -0.00 -0.02 -0.04 -0.04 3.15 3.04 2r5uB1 PHE 57 HB3 0.08 -0.04 -0.12 -0.04 3.06 2.94 2r5uB1 PHE 57 HD2 -0.08 -0.07 -0.05 -0.04 7.28 7.04 2r5uB1 PHE 57 HE2 -0.74 0.06 -0.03 -0.04 7.38 6.62 2r5uB1 PHE 57 HZ -0.07 0.01 -0.09 -0.04 7.32 7.13 2r5uB1 TYR 58 H 0.22 0.05 0.15 -0.55 8.29 8.15 2r5uB1 TYR 58 HA 0.03 0.22 0.52 -0.75 4.56 4.57 2r5uB1 TYR 58 HB2 0.01 0.13 0.10 -0.04 3.06 3.26 2r5uB1 TYR 58 HB3 0.04 -0.19 0.10 -0.04 2.98 2.89 2r5uB1 TYR 58 HD2 0.00 -0.03 -0.05 -0.04 7.15 7.03 2r5uB1 TYR 58 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.77 2r5uB1 ARG 59 H 0.16 -0.02 -0.04 -0.55 8.46 8.00 2r5uB1 ARG 59 HA -0.29 0.25 0.55 -0.75 4.34 4.09 2r5uB1 ARG 59 HB2 -0.14 0.00 0.11 -0.04 1.90 1.83 2r5uB1 ARG 59 HB3 -0.58 -0.18 0.08 -0.04 1.80 1.08 2r5uB1 ARG 59 HG2 -0.26 -0.05 0.03 -0.04 1.67 1.35 2r5uB1 ARG 59 HG3 -0.17 0.10 0.04 -0.04 1.67 1.59 2r5uB1 ARG 59 HD2 -0.20 0.07 0.01 -0.04 3.22 3.05 2r5uB1 ARG 59 HD3 -0.99 -0.04 0.00 -0.04 3.22 2.15 2r5uB1 PRO 60 HA -0.05 0.10 0.39 -0.51 4.44 4.37 2r5uB1 PRO 60 HB2 -0.09 -0.00 0.05 -0.04 2.28 2.20 2r5uB1 PRO 60 HB3 -0.07 0.07 0.07 -0.04 2.02 2.05 2r5uB1 PRO 60 HG2 -0.13 0.05 0.10 -0.04 2.03 2.02 2r5uB1 PRO 60 HG3 -0.14 0.14 0.11 -0.04 2.03 2.09 2r5uB1 PRO 60 HD2 -0.20 0.03 0.23 -0.04 3.68 3.70 2r5uB1 PRO 60 HD3 -0.32 0.41 0.35 -0.04 3.65 4.05 2r5uB1 ALA 61 H -0.14 0.17 -0.15 -0.55 8.40 7.75 2r5uB1 ALA 61 HA -0.04 0.09 0.39 -0.75 4.34 4.03 2r5uB1 ALA 61 HB3 -0.13 0.03 0.02 -0.04 1.41 1.29 2r5uB1 HIS 62 H -0.08 0.15 -0.36 -0.55 8.41 7.58 2r5uB1 HIS 62 HA -0.08 0.06 0.42 -0.75 4.63 4.28 2r5uB1 HIS 62 HB2 0.09 0.14 0.07 -0.04 3.26 3.51 2r5uB1 HIS 62 HB3 -0.20 0.01 -0.03 -0.04 3.20 2.94 2r5uB1 HIS 62 HD2 0.21 0.00 -0.20 -0.04 6.97 6.93 2r5uB1 HIS 62 HE1 0.13 0.03 0.02 -0.04 7.75 7.88 2r5uB1 GLN 63 H 0.01 0.46 -0.12 -0.55 8.47 8.27 2r5uB1 GLN 63 HA -0.16 -0.02 0.44 -0.75 4.36 3.87 2r5uB1 GLN 63 HB2 0.09 0.10 0.01 -0.04 2.15 2.31 2r5uB1 GLN 63 HB3 0.02 0.12 0.03 -0.04 2.02 2.15 2r5uB1 GLN 63 HG2 0.07 0.08 -0.02 -0.04 2.40 2.50 2r5uB1 GLN 63 HG3 0.08 -0.01 -0.08 -0.04 2.39 2.34 2r5uB1 GLN 63 HE21 0.17 0.06 0.07 -0.04 6.97 7.22 2r5uB1 GLN 63 HE22 0.24 0.05 0.05 -0.04 7.69 8.00 2r5uB1 ASN 64 H -0.01 0.52 -0.26 -0.55 8.53 8.23 2r5uB1 ASN 64 HA 0.01 0.04 0.35 -0.75 4.76 4.40 2r5uB1 ASN 64 HB2 0.00 0.16 0.12 -0.04 2.88 3.12 2r5uB1 ASN 64 HB3 0.00 -0.06 -0.06 -0.04 2.79 2.62 2r5uB1 ASN 64 HD21 -0.02 -0.01 -0.11 -0.04 7.03 6.85 2r5uB1 ASN 64 HD22 -0.02 -0.03 -0.07 -0.04 7.74 7.57 2r5uB1 VAL 65 H -0.01 0.46 -0.18 -0.55 8.24 7.96 2r5uB1 VAL 65 HA -0.01 -0.00 0.35 -0.75 4.13 3.71 2r5uB1 VAL 65 HB -0.06 0.08 0.13 -0.04 2.12 2.23 2r5uB1 VAL 65 HG13 -0.07 -0.02 -0.15 -0.04 0.97 0.70 2r5uB1 VAL 65 HG23 0.11 0.07 -0.02 -0.04 0.95 1.06 2r5uB1 TYR 66 H -0.13 0.60 -0.11 -0.55 8.29 8.11 2r5uB1 TYR 66 HA -0.14 -0.01 0.35 -0.75 4.56 4.01 2r5uB1 TYR 66 HB2 -0.75 0.02 0.07 -0.04 3.06 2.36 2r5uB1 TYR 66 HB3 -0.30 0.08 0.13 -0.04 2.98 2.86 2r5uB1 TYR 66 HD2 0.07 -0.00 -0.14 -0.04 7.15 7.04 2r5uB1 TYR 66 HE2 0.11 0.01 -0.18 -0.04 6.85 6.75 2r5uB1 ASP 67 H 0.06 0.65 -0.19 -0.55 8.40 8.37 2r5uB1 ASP 67 HA -0.01 0.01 0.38 -0.75 4.63 4.25 2r5uB1 ASP 67 HB2 0.02 0.09 0.11 -0.04 2.71 2.89 2r5uB1 ASP 67 HB3 0.03 -0.03 0.00 -0.04 2.70 2.66 2r5uB1 ALA 68 H -0.03 0.55 -0.20 -0.55 8.40 8.17 2r5uB1 ALA 68 HA -0.02 0.03 0.44 -0.75 4.34 4.03 2r5uB1 ALA 68 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 2r5uB1 ILE 69 H -0.10 0.57 -0.10 -0.55 8.25 8.08 2r5uB1 ILE 69 HA -0.06 -0.03 0.42 -0.75 4.18 3.76 2r5uB1 ILE 69 HB -0.23 0.13 0.12 -0.04 1.89 1.88 2r5uB1 ILE 69 HG12 -0.07 -0.07 -0.07 -0.04 1.49 1.24 2r5uB1 ILE 69 HG13 -0.08 0.19 0.02 -0.04 1.21 1.29 2r5uB1 ILE 69 HG23 -0.12 -0.02 -0.11 -0.04 0.93 0.64 2r5uB1 ILE 69 HD13 -0.08 -0.03 -0.13 -0.04 0.88 0.61 2r5uB1 LEU 70 H -0.25 0.63 -0.08 -0.55 8.37 8.11 2r5uB1 LEU 70 HA -0.08 -0.02 0.40 -0.75 4.35 3.90 2r5uB1 LEU 70 HB2 -0.15 0.09 0.12 -0.04 1.64 1.65 2r5uB1 LEU 70 HB3 -0.06 -0.02 -0.02 -0.04 1.64 1.51 2r5uB1 LEU 70 HG -0.95 0.10 -0.05 -0.04 1.64 0.70 2r5uB1 LEU 70 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.83 2r5uB1 LEU 70 HD23 -0.41 -0.03 -0.06 -0.04 0.89 0.35 2r5uB1 ASP 71 H -0.04 0.57 -0.23 -0.55 8.40 8.16 2r5uB1 ASP 71 HA 0.01 0.01 0.44 -0.75 4.63 4.33 2r5uB1 ASP 71 HB2 -0.02 0.13 0.22 -0.04 2.71 3.00 2r5uB1 ASP 71 HB3 -0.01 -0.03 -0.05 -0.04 2.70 2.58 2r5uB1 LEU 72 H -0.00 0.48 -0.15 -0.55 8.37 8.14 2r5uB1 LEU 72 HA 0.00 0.00 0.43 -0.75 4.35 4.04 2r5uB1 LEU 72 HB2 0.01 0.08 0.11 -0.04 1.64 1.80 2r5uB1 LEU 72 HB3 0.02 0.07 -0.24 -0.04 1.64 1.44 2r5uB1 LEU 72 HG -0.01 0.07 0.03 -0.04 1.64 1.68 2r5uB1 LEU 72 HD13 -0.01 0.03 -0.21 -0.04 0.93 0.70 2r5uB1 LEU 72 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.81 2r5uB1 TYR 73 H 0.12 0.65 -0.02 -0.55 8.29 8.49 2r5uB1 TYR 73 HA -0.03 0.07 0.43 -0.75 4.56 4.28 2r5uB1 TYR 73 HB2 -0.05 -0.03 0.10 -0.04 3.06 3.04 2r5uB1 TYR 73 HB3 -0.06 0.07 0.15 -0.04 2.98 3.10 2r5uB1 TYR 73 HD2 -0.03 0.02 -0.05 -0.04 7.15 7.05 2r5uB1 TYR 73 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.76 2r5uB1 GLY 74 H 0.09 0.67 -0.15 -0.55 8.43 8.50 2r5uB1 GLY 74 HA2 -0.07 -0.01 0.45 -0.51 4.01 3.87 2r5uB1 GLY 74 HA3 0.01 0.05 0.31 -0.51 4.01 3.87 2r5uB1 ARG 75 H -0.02 0.31 -0.58 -0.55 8.46 7.62 2r5uB1 ARG 75 HA -0.04 0.12 0.79 -0.75 4.34 4.46 2r5uB1 ARG 75 HB2 -0.01 0.14 0.18 -0.04 1.90 2.16 2r5uB1 ARG 75 HB3 -0.02 -0.09 0.13 -0.04 1.80 1.78 2r5uB1 ARG 75 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.61 2r5uB1 ARG 75 HG3 -0.01 0.10 -0.04 -0.04 1.67 1.68 2r5uB1 ARG 75 HD2 -0.01 -0.05 0.02 -0.04 3.22 3.13 2r5uB1 ARG 75 HD3 -0.01 -0.05 -0.00 -0.04 3.22 3.12 2r5uB1 GLY 76 H -0.12 0.46 -0.26 -0.55 8.43 7.96 2r5uB1 GLY 76 HA2 -0.13 0.00 0.30 -0.51 4.01 3.68 2r5uB1 GLY 76 HA3 -0.07 0.01 0.47 -0.51 4.01 3.91 2r5uB1 GLU 77 H -0.03 0.47 -0.18 -0.55 8.60 8.31 2r5uB1 GLU 77 HA -0.01 0.14 0.84 -0.75 4.29 4.51 2r5uB1 GLU 77 HB2 -0.00 -0.01 0.03 -0.04 2.09 2.06 2r5uB1 GLU 77 HB3 -0.00 -0.03 0.04 -0.04 1.99 1.96 2r5uB1 GLU 77 HG2 -0.01 -0.02 -0.05 -0.04 2.34 2.22 2r5uB1 GLU 77 HG3 -0.02 0.14 -0.27 -0.04 2.34 2.15 2r5uB1 PRO 78 HA 0.03 0.08 0.43 -0.51 4.44 4.47 2r5uB1 PRO 78 HB2 0.01 -0.04 -0.08 -0.04 2.28 2.12 2r5uB1 PRO 78 HB3 0.01 0.05 0.05 -0.04 2.02 2.09 2r5uB1 PRO 78 HG2 0.00 -0.06 0.05 -0.04 2.03 1.98 2r5uB1 PRO 78 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 2r5uB1 PRO 78 HD2 -0.00 0.08 0.21 -0.04 3.68 3.93 2r5uB1 PRO 78 HD3 -0.00 0.21 0.18 -0.04 3.65 4.00 2r5uB1 ALA 79 H 0.02 0.18 0.03 -0.55 8.40 8.08 2r5uB1 ALA 79 HA -0.01 0.10 0.84 -0.75 4.34 4.52 2r5uB1 ALA 79 HB3 -0.01 0.03 0.05 -0.04 1.41 1.45 2r5uB1 ASP 80 H -0.01 0.05 0.03 -0.55 8.40 7.92 2r5uB1 ASP 80 HA -0.03 0.52 0.88 -0.75 4.63 5.25 2r5uB1 ASP 80 HB2 -0.01 -0.04 0.20 -0.04 2.71 2.82 2r5uB1 ASP 80 HB3 -0.00 0.14 -0.01 -0.04 2.70 2.79 2r5uB1 ALA 81 H -0.05 0.27 0.15 -0.55 8.40 8.23 2r5uB1 ALA 81 HA -0.13 0.10 0.30 -0.75 4.34 3.86 2r5uB1 ALA 81 HB3 -0.24 0.04 0.06 -0.04 1.41 1.23 2r5uB1 VAL 82 H -0.02 0.09 -0.18 -0.55 8.24 7.59 2r5uB1 VAL 82 HA -0.00 0.10 0.52 -0.75 4.13 4.00 2r5uB1 VAL 82 HB 0.00 -0.02 0.08 -0.04 2.12 2.14 2r5uB1 VAL 82 HG13 0.01 0.03 -0.10 -0.04 0.97 0.86 2r5uB1 VAL 82 HG23 0.03 0.01 0.01 -0.04 0.95 0.96 2r5uB1 THR 83 H -0.01 0.06 -0.09 -0.55 8.28 7.68 2r5uB1 THR 83 HA -0.01 0.10 0.34 -0.75 4.39 4.07 2r5uB1 THR 83 HB -0.01 0.09 0.10 -0.04 4.32 4.47 2r5uB1 THR 83 HG23 -0.00 0.00 0.02 -0.04 1.22 1.20 2r5uB1 VAL 84 H -0.03 0.47 -0.21 -0.55 8.24 7.92 2r5uB1 VAL 84 HA -0.02 0.12 0.48 -0.75 4.13 3.95 2r5uB1 VAL 84 HB -0.05 0.07 -0.03 -0.04 2.12 2.08 2r5uB1 VAL 84 HG13 -0.04 -0.01 -0.18 -0.04 0.97 0.70 2r5uB1 VAL 84 HG23 -0.04 0.01 -0.13 -0.04 0.95 0.75 2r5uB1 ALA 85 H -0.03 0.49 -0.09 -0.55 8.40 8.22 2r5uB1 ALA 85 HA -0.01 -0.01 0.48 -0.75 4.34 4.05 2r5uB1 ALA 85 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 2r5uB1 ALA 86 H -0.01 0.40 -0.35 -0.55 8.40 7.90 2r5uB1 ALA 86 HA 0.00 0.02 0.54 -0.75 4.34 4.15 2r5uB1 ALA 86 HB3 -0.00 0.04 0.06 -0.04 1.41 1.47 2r5uB1 GLU 87 H -0.01 0.44 -0.09 -0.55 8.60 8.40 2r5uB1 GLU 87 HA -0.00 0.06 0.57 -0.75 4.29 4.16 2r5uB1 GLU 87 HB2 -0.01 0.06 0.14 -0.04 2.09 2.24 2r5uB1 GLU 87 HB3 -0.01 0.03 0.21 -0.04 1.99 2.17 2r5uB1 GLU 87 HG2 -0.01 0.13 0.08 -0.04 2.34 2.49 2r5uB1 GLU 87 HG3 -0.01 -0.05 -0.19 -0.04 2.34 2.05 2r5uB1 LEU 88 H -0.01 0.69 -0.10 -0.55 8.37 8.41 2r5uB1 LEU 88 HA -0.00 0.08 0.43 -0.75 4.35 4.10 2r5uB1 LEU 88 HB2 0.00 0.07 0.09 -0.04 1.64 1.76 2r5uB1 LEU 88 HB3 0.01 -0.15 -0.21 -0.04 1.64 1.24 2r5uB1 LEU 88 HG -0.01 0.10 -0.01 -0.04 1.64 1.68 2r5uB1 LEU 88 HD13 0.02 -0.02 -0.16 -0.04 0.93 0.72 2r5uB1 LEU 88 HD23 0.00 0.01 -0.24 -0.04 0.89 0.62 2r5uB1 ASP 89 H 0.00 0.65 -0.14 -0.55 8.40 8.36 2r5uB1 ASP 89 HA 0.00 -0.20 0.53 -0.75 4.63 4.21 2r5uB1 ASP 89 HB2 0.00 0.05 0.18 -0.04 2.71 2.90 2r5uB1 ASP 89 HB3 0.00 0.14 0.18 -0.04 2.70 2.98 2r5uB1 ARG 90 H -0.00 0.60 -0.16 -0.55 8.46 8.35 2r5uB1 ARG 90 HA -0.00 0.02 0.50 -0.75 4.34 4.10 2r5uB1 ARG 90 HB2 -0.00 0.15 0.19 -0.04 1.90 2.21 2r5uB1 ARG 90 HB3 -0.00 -0.02 0.02 -0.04 1.80 1.75 2r5uB1 ARG 90 HG2 -0.00 -0.05 0.07 -0.04 1.67 1.65 2r5uB1 ARG 90 HG3 -0.00 0.09 0.08 -0.04 1.67 1.80 2r5uB1 ARG 90 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.19 2r5uB1 ARG 90 HD3 -0.00 -0.04 -0.00 -0.04 3.22 3.13 2r5uB1 ARG 91 H -0.00 0.28 -0.40 -0.55 8.46 7.78 2r5uB1 ARG 91 HA -0.00 0.13 0.58 -0.75 4.34 4.30 2r5uB1 ARG 91 HB2 -0.00 0.02 0.16 -0.04 1.90 2.04 2r5uB1 ARG 91 HB3 -0.00 -0.06 0.12 -0.04 1.80 1.82 2r5uB1 ARG 91 HG2 0.00 -0.03 0.01 -0.04 1.67 1.61 2r5uB1 ARG 91 HG3 -0.00 -0.00 -0.08 -0.04 1.67 1.55 2r5uB1 ARG 91 HD2 -0.00 0.18 -0.09 -0.04 3.22 3.27 2r5uB1 ARG 91 HD3 -0.00 -0.09 -0.06 -0.04 3.22 3.03 2r5uB1 GLY 92 H -0.00 0.41 -0.49 -0.55 8.43 7.81 2r5uB1 GLY 92 HA2 -0.00 0.00 0.34 -0.51 4.01 3.84 2r5uB1 GLY 92 HA3 -0.00 0.10 0.55 -0.51 4.01 4.15 2r5uB1 LEU 93 H -0.00 0.59 -0.08 -0.55 8.37 8.33 2r5uB1 LEU 93 HA -0.01 0.21 0.80 -0.75 4.35 4.59 2r5uB1 LEU 93 HB2 -0.00 0.04 -0.03 -0.04 1.64 1.61 2r5uB1 LEU 93 HB3 -0.01 -0.07 0.04 -0.04 1.64 1.56 2r5uB1 LEU 93 HG -0.00 0.21 -0.32 -0.04 1.64 1.48 2r5uB1 LEU 93 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 2r5uB1 LEU 93 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.78 2r5uB1 LEU 94 H -0.00 0.21 -0.23 -0.55 8.37 7.81 2r5uB1 LEU 94 HA 0.01 0.10 0.26 -0.75 4.35 3.97 2r5uB1 LEU 94 HB2 0.01 0.05 -0.08 -0.04 1.64 1.57 2r5uB1 LEU 94 HB3 0.01 0.03 0.03 -0.04 1.64 1.67 2r5uB1 LEU 94 HG 0.02 -0.08 -0.11 -0.04 1.64 1.42 2r5uB1 LEU 94 HD13 0.02 0.00 -0.01 -0.04 0.93 0.90 2r5uB1 LEU 94 HD23 0.01 0.06 0.02 -0.04 0.89 0.93 2r5uB1 ARG 95 H -0.00 0.18 -0.18 -0.55 8.46 7.91 2r5uB1 ARG 95 HA -0.01 0.03 0.51 -0.75 4.34 4.13 2r5uB1 ARG 96 H -0.02 0.09 -0.38 -0.55 8.46 7.59 2r5uB1 ARG 96 HA -0.04 0.06 0.37 -0.75 4.34 3.98 2r5uB1 ARG 96 HB2 -0.02 0.01 0.13 -0.04 1.90 1.97 2r5uB1 ARG 96 HB3 -0.03 0.12 0.05 -0.04 1.80 1.90 2r5uB1 ARG 96 HG2 -0.04 -0.02 -0.04 -0.04 1.67 1.53 2r5uB1 ARG 96 HG3 -0.05 -0.02 0.05 -0.04 1.67 1.61 2r5uB1 ARG 96 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.15 2r5uB1 ARG 96 HD3 -0.03 -0.01 0.03 -0.04 3.22 3.17 2r5uB1 ILE 97 H -0.04 0.21 -0.43 -0.55 8.25 7.45 2r5uB1 ILE 97 HA -0.19 0.15 0.64 -0.75 4.18 4.02 2r5uB1 ILE 97 HB -0.13 -0.04 0.04 -0.04 1.89 1.71 2r5uB1 ILE 97 HG12 0.02 0.09 0.04 -0.04 1.49 1.60 2r5uB1 ILE 97 HG13 0.05 -0.02 -0.27 -0.04 1.21 0.93 2r5uB1 ILE 97 HG23 -0.02 0.03 -0.04 -0.04 0.93 0.85 2r5uB1 ILE 97 HD13 0.22 -0.03 -0.13 -0.04 0.88 0.91 2r5uB1 GLY 98 H -0.04 0.18 -0.12 -0.55 8.43 7.91 2r5uB1 GLY 98 HA2 -0.02 0.04 0.29 -0.51 4.01 3.82 2r5uB1 GLY 98 HA3 -0.05 0.14 0.75 -0.51 4.01 4.34 2r5uB1 GLY 99 H 0.03 0.48 0.16 -0.55 8.43 8.55 2r5uB1 GLY 99 HA2 0.04 0.01 0.28 -0.51 4.01 3.82 2r5uB1 GLY 99 HA3 0.04 0.07 0.20 -0.51 4.01 3.81 2r5uB1 ALA 100 H 0.05 0.15 0.16 -0.55 8.40 8.20 2r5uB1 ALA 100 HA -0.00 0.03 0.45 -0.75 4.34 4.05 2r5uB1 ALA 100 HB3 0.05 0.02 0.09 -0.04 1.41 1.54 2r5uB1 PRO 101 HA 0.20 0.03 0.43 -0.51 4.44 4.59 2r5uB1 PRO 101 HB2 0.10 0.16 0.01 -0.04 2.28 2.51 2r5uB1 PRO 101 HB3 0.08 0.02 0.07 -0.04 2.02 2.15 2r5uB1 PRO 101 HG2 0.06 0.10 0.05 -0.04 2.03 2.19 2r5uB1 PRO 101 HG3 0.07 0.01 0.05 -0.04 2.03 2.12 2r5uB1 PRO 101 HD2 0.08 0.21 -0.05 -0.04 3.68 3.88 2r5uB1 PRO 101 HD3 0.08 -0.02 0.12 -0.04 3.65 3.78 2r5uB1 TYR 102 H 0.18 0.50 -0.38 -0.55 8.29 8.04 2r5uB1 TYR 102 HA 0.03 0.03 0.47 -0.75 4.56 4.33 2r5uB1 TYR 102 HB2 0.02 0.10 0.01 -0.04 3.06 3.14 2r5uB1 TYR 102 HB3 0.00 0.10 -0.14 -0.04 2.98 2.90 2r5uB1 TYR 102 HD2 0.02 -0.03 -0.07 -0.04 7.15 7.03 2r5uB1 TYR 102 HE2 0.09 -0.04 -0.09 -0.04 6.85 6.77 2r5uB1 LEU 103 H -0.01 0.25 -0.15 -0.55 8.37 7.92 2r5uB1 LEU 103 HA -0.28 0.03 0.46 -0.75 4.35 3.80 2r5uB1 LEU 103 HB2 -0.25 0.10 0.14 -0.04 1.64 1.58 2r5uB1 LEU 103 HB3 -0.20 -0.04 0.03 -0.04 1.64 1.38 2r5uB1 LEU 103 HG -0.01 0.06 -0.02 -0.04 1.64 1.63 2r5uB1 LEU 103 HD13 -0.08 -0.01 -0.02 -0.04 0.93 0.78 2r5uB1 LEU 103 HD23 -0.06 0.00 -0.11 -0.04 0.89 0.69 2r5uB1 HIS 104 H -0.08 0.50 -0.17 -0.55 8.41 8.11 2r5uB1 HIS 104 HA -0.05 0.01 0.50 -0.75 4.63 4.35 2r5uB1 HIS 104 HB2 -0.01 0.11 0.15 -0.04 3.26 3.47 2r5uB1 HIS 104 HB3 -0.02 -0.00 0.02 -0.04 3.20 3.16 2r5uB1 HIS 104 HD2 0.00 -0.04 -0.28 -0.04 6.97 6.60 2r5uB1 HIS 104 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.65 2r5uB1 THR 105 H 0.01 0.53 -0.11 -0.55 8.28 8.17 2r5uB1 THR 105 HA 0.00 0.02 0.49 -0.75 4.39 4.15 2r5uB1 THR 105 HB -0.05 0.15 0.20 -0.04 4.32 4.57 2r5uB1 THR 105 HG23 0.03 -0.02 -0.09 -0.04 1.22 1.10 2r5uB1 LEU 106 H -0.29 0.54 -0.11 -0.55 8.37 7.96 2r5uB1 LEU 106 HA -0.17 -0.02 0.39 -0.75 4.35 3.79 2r5uB1 LEU 106 HB2 -0.27 0.15 0.11 -0.04 1.64 1.59 2r5uB1 LEU 106 HB3 -0.21 -0.05 -0.09 -0.04 1.64 1.26 2r5uB1 LEU 106 HG -0.90 0.19 0.02 -0.04 1.64 0.92 2r5uB1 LEU 106 HD13 -0.33 -0.04 -0.09 -0.04 0.93 0.44 2r5uB1 LEU 106 HD23 -0.25 -0.02 0.02 -0.04 0.89 0.61 2r5uB1 ILE 107 H -0.10 0.45 -0.18 -0.55 8.25 7.87 2r5uB1 ILE 107 HA -0.05 0.02 0.51 -0.75 4.18 3.90 2r5uB1 ILE 107 HB -0.01 0.07 0.19 -0.04 1.89 2.10 2r5uB1 ILE 107 HG12 -0.05 0.06 0.02 -0.04 1.49 1.47 2r5uB1 ILE 107 HG13 -0.10 0.02 0.06 -0.04 1.21 1.16 2r5uB1 ILE 107 HG23 0.01 -0.00 -0.08 -0.04 0.93 0.81 2r5uB1 ILE 107 HD13 -0.08 -0.05 -0.03 -0.04 0.88 0.68 2r5uB1 SER 108 H -0.02 0.42 -0.21 -0.55 8.46 8.10 2r5uB1 SER 108 HA -0.01 0.05 0.41 -0.75 4.49 4.19 2r5uB1 SER 108 HB2 -0.01 0.13 0.11 -0.04 3.95 4.14 2r5uB1 SER 108 HB3 -0.00 -0.09 0.09 -0.04 3.93 3.88 2r5uB1 THR 109 H -0.05 0.33 -0.49 -0.55 8.28 7.52 2r5uB1 THR 109 HA -0.03 0.01 0.51 -0.75 4.39 4.13 2r5uB1 THR 109 HB -0.07 -0.13 0.04 -0.04 4.32 4.12 2r5uB1 THR 109 HG23 -0.05 0.03 -0.01 -0.04 1.22 1.15 2r5uB1 VAL 110 H -0.04 0.46 -0.22 -0.55 8.24 7.89 2r5uB1 VAL 110 HA -0.02 0.14 1.01 -0.75 4.13 4.50 2r5uB1 VAL 110 HB 0.01 0.10 -0.04 -0.04 2.12 2.14 2r5uB1 VAL 110 HG13 -0.09 -0.03 -0.08 -0.04 0.97 0.73 2r5uB1 VAL 110 HG23 -0.02 0.00 -0.15 -0.04 0.95 0.74 2r5uB1 PRO 111 HA 0.01 0.14 0.66 -0.51 4.44 4.73 2r5uB1 PRO 111 HB2 0.02 -0.34 0.25 -0.04 2.28 2.17 2r5uB1 PRO 111 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 2r5uB1 PRO 111 HG2 0.03 -0.02 0.11 -0.04 2.03 2.10 2r5uB1 PRO 111 HG3 0.01 0.09 0.07 -0.04 2.03 2.15 2r5uB1 PRO 111 HD2 0.03 0.01 0.21 -0.04 3.68 3.89 2r5uB1 PRO 111 HD3 0.01 0.24 0.14 -0.04 3.65 4.00 2r5uB1 THR 112 H 0.02 0.01 0.10 -0.55 8.28 7.86 2r5uB1 THR 112 HA 0.01 0.29 0.73 -0.75 4.39 4.67 2r5uB1 ALA 113 H 0.02 0.19 0.10 -0.55 8.40 8.16 2r5uB1 ALA 113 HA 0.04 0.22 0.80 -0.75 4.34 4.65 2r5uB1 ALA 113 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 2r5uB1 ALA 114 H 0.04 0.08 -0.23 -0.55 8.40 7.74 2r5uB1 ALA 114 HA 0.03 0.12 0.35 -0.75 4.34 4.08 2r5uB1 ALA 114 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 2r5uB1 ASN 115 H 0.11 0.14 -0.24 -0.55 8.53 7.99 2r5uB1 ASN 115 HA 0.05 0.19 0.60 -0.75 4.76 4.84 2r5uB1 ASN 115 HB2 0.31 0.07 -0.01 -0.04 2.88 3.22 2r5uB1 ASN 115 HB3 0.08 -0.03 0.09 -0.04 2.79 2.89 2r5uB1 ASN 115 HD21 -0.14 0.05 -0.05 -0.04 7.03 6.86 2r5uB1 ASN 115 HD22 -0.10 -0.00 -0.01 -0.04 7.74 7.58 2r5uB1 ALA 116 H 0.11 0.37 -0.53 -0.55 8.40 7.80 2r5uB1 ALA 116 HA 0.22 0.05 0.20 -0.75 4.34 4.05 2r5uB1 ALA 116 HB3 0.07 0.03 0.06 -0.04 1.41 1.54 2r5uB1 GLY 117 H 0.07 0.18 -0.18 -0.55 8.43 7.95 2r5uB1 GLY 117 HA2 0.04 0.13 0.37 -0.51 4.01 4.03 2r5uB1 GLY 117 HA3 0.04 0.10 0.21 -0.51 4.01 3.85 2r5uB1 TYR 118 H 0.12 0.12 -0.23 -0.55 8.29 7.75 2r5uB1 TYR 118 HA -0.10 0.08 0.51 -0.75 4.56 4.30 2r5uB1 TYR 118 HB2 -0.14 0.00 0.10 -0.04 3.06 2.98 2r5uB1 TYR 118 HB3 -0.24 0.12 0.18 -0.04 2.98 3.00 2r5uB1 TYR 118 HD2 -0.76 0.02 -0.03 -0.04 7.15 6.33 2r5uB1 TYR 118 HE2 -0.38 0.01 -0.04 -0.04 6.85 6.40 2r5uB1 TYR 119 H 0.07 0.51 -0.10 -0.55 8.29 8.21 2r5uB1 TYR 119 HA -0.31 0.01 0.46 -0.75 4.56 3.97 2r5uB1 TYR 119 HB2 0.02 0.08 0.01 -0.04 3.06 3.13 2r5uB1 TYR 119 HB3 -0.03 0.04 0.08 -0.04 2.98 3.03 2r5uB1 TYR 119 HD2 0.05 -0.03 -0.14 -0.04 7.15 6.99 2r5uB1 TYR 119 HE2 0.13 -0.03 -0.05 -0.04 6.85 6.85 2r5uB1 ALA 120 H 0.04 0.52 -0.17 -0.55 8.40 8.24 2r5uB1 ALA 120 HA -0.06 -0.03 0.45 -0.75 4.34 3.94 2r5uB1 ALA 120 HB3 0.00 0.05 0.11 -0.04 1.41 1.53 2r5uB1 SER 121 H -0.11 0.52 -0.24 -0.55 8.46 8.08 2r5uB1 SER 121 HA -0.09 0.07 0.45 -0.75 4.49 4.17 2r5uB1 SER 121 HB2 -0.08 -0.03 0.10 -0.04 3.95 3.90 2r5uB1 SER 121 HB3 -0.08 0.11 0.15 -0.04 3.93 4.08 2r5uB1 ILE 122 H -0.24 0.33 -0.27 -0.55 8.25 7.53 2r5uB1 ILE 122 HA -0.14 0.05 0.49 -0.75 4.18 3.82 2r5uB1 ILE 122 HB -0.12 0.18 0.20 -0.04 1.89 2.11 2r5uB1 ILE 122 HG12 -0.57 0.16 0.07 -0.04 1.49 1.11 2r5uB1 ILE 122 HG13 -0.29 -0.06 0.03 -0.04 1.21 0.85 2r5uB1 ILE 122 HG23 -0.05 -0.03 -0.10 -0.04 0.93 0.70 2r5uB1 ILE 122 HD13 -0.16 -0.00 0.01 -0.04 0.88 0.69 2r5uB1 VAL 123 H -0.12 0.51 -0.05 -0.55 8.24 8.03 2r5uB1 VAL 123 HA -0.14 -0.07 0.36 -0.75 4.13 3.52 2r5uB1 VAL 123 HB -0.25 0.14 0.11 -0.04 2.12 2.08 2r5uB1 VAL 123 HG13 -0.61 -0.02 -0.13 -0.04 0.97 0.17 2r5uB1 VAL 123 HG23 -0.14 0.03 -0.10 -0.04 0.95 0.70 2r5uB1 ALA 124 H -0.14 0.61 -0.20 -0.55 8.40 8.12 2r5uB1 ALA 124 HA -0.12 0.02 0.50 -0.75 4.34 3.98 2r5uB1 ALA 124 HB3 -0.08 0.04 0.07 -0.04 1.41 1.39 2r5uB1 GLU 125 H -0.09 0.53 -0.10 -0.55 8.60 8.39 2r5uB1 GLU 125 HA -0.06 0.04 0.54 -0.75 4.29 4.06 2r5uB1 GLU 125 HB2 -0.08 0.21 0.28 -0.04 2.09 2.46 2r5uB1 GLU 125 HB3 -0.06 -0.04 0.03 -0.04 1.99 1.87 2r5uB1 GLU 125 HG2 -0.05 -0.04 0.09 -0.04 2.34 2.30 2r5uB1 GLU 125 HG3 -0.05 0.03 0.08 -0.04 2.34 2.36 2r5uB1 LYS 126 H -0.08 0.57 -0.12 -0.55 8.42 8.24 2r5uB1 LYS 126 HA -0.06 -0.02 0.37 -0.75 4.32 3.85 2r5uB1 LYS 126 HB2 -0.08 0.10 0.05 -0.04 1.87 1.90 2r5uB1 LYS 126 HB3 -0.07 -0.01 -0.30 -0.04 1.79 1.37 2r5uB1 LYS 126 HG2 -0.07 0.21 0.01 -0.04 1.46 1.58 2r5uB1 LYS 126 HG3 -0.05 -0.15 -0.27 -0.04 1.46 0.95 2r5uB1 LYS 126 HD2 -0.06 -0.09 -0.09 -0.04 1.69 1.42 2r5uB1 LYS 126 HD3 -0.05 0.01 -0.08 -0.04 1.68 1.52 2r5uB1 LYS 126 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.88 2r5uB1 LYS 126 HE3 -0.04 -0.02 -0.06 -0.04 2.99 2.83 2r5uB1 ALA 127 H -0.09 0.47 -0.20 -0.55 8.40 8.04 2r5uB1 ALA 127 HA -0.04 0.04 0.51 -0.75 4.34 4.09 2r5uB1 ALA 127 HB3 -0.08 0.06 0.17 -0.04 1.41 1.52 2r5uB1 LEU 128 H -0.05 0.66 -0.05 -0.55 8.37 8.38 2r5uB1 LEU 128 HA -0.03 0.05 0.44 -0.75 4.35 4.06 2r5uB1 LEU 128 HB2 -0.04 0.11 0.20 -0.04 1.64 1.87 2r5uB1 LEU 128 HB3 -0.04 0.05 0.23 -0.04 1.64 1.83 2r5uB1 LEU 128 HG -0.03 -0.08 -0.09 -0.04 1.64 1.40 2r5uB1 LEU 128 HD13 -0.03 -0.01 0.05 -0.04 0.93 0.90 2r5uB1 LEU 128 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.82 2r5uB1 LEU 129 H -0.04 0.57 -0.05 -0.55 8.37 8.30 2r5uB1 LEU 129 HA -0.03 -0.02 0.46 -0.75 4.35 4.01 2r5uB1 LEU 129 HB2 -0.04 0.09 0.16 -0.04 1.64 1.81 2r5uB1 LEU 129 HB3 -0.04 -0.06 0.08 -0.04 1.64 1.58 2r5uB1 LEU 129 HG -0.04 0.15 0.11 -0.04 1.64 1.82 2r5uB1 LEU 129 HD13 -0.04 -0.03 -0.03 -0.04 0.93 0.80 2r5uB1 LEU 129 HD23 -0.03 -0.02 0.03 -0.04 0.89 0.83 2r5uB1 ARG 130 H -0.04 0.71 -0.06 -0.55 8.46 8.52 2r5uB1 ARG 130 HA -0.03 -0.05 0.63 -0.75 4.34 4.14 2r5uB1 ARG 130 HB2 -0.02 0.25 0.25 -0.04 1.90 2.34 2r5uB1 ARG 130 HB3 0.01 -0.01 -0.03 -0.04 1.80 1.73 2r5uB1 ARG 130 HG2 -0.01 -0.14 0.13 -0.04 1.67 1.60 2r5uB1 ARG 130 HG3 -0.07 0.11 0.11 -0.04 1.67 1.78 2r5uB1 ARG 130 HD2 0.13 -0.09 0.00 -0.04 3.22 3.23 2r5uB1 ARG 130 HD3 -0.10 0.07 -0.06 -0.04 3.22 3.09 2r5uB1 ARG 131 H -0.01 0.74 -0.05 -0.55 8.46 8.58 2r5uB1 ARG 131 HA 0.00 -0.02 0.54 -0.75 4.34 4.11 2r5uB1 ARG 131 HB2 -0.01 0.19 0.19 -0.04 1.90 2.23 2r5uB1 ARG 131 HB3 -0.00 -0.05 0.03 -0.04 1.80 1.73 2r5uB1 ARG 131 HG2 0.01 -0.08 0.03 -0.04 1.67 1.59 2r5uB1 ARG 131 HG3 0.00 -0.00 0.02 -0.04 1.67 1.65 2r5uB1 ARG 131 HD2 -0.01 0.03 -0.07 -0.04 3.22 3.13 2r5uB1 ARG 131 HD3 0.00 0.03 -0.04 -0.04 3.22 3.17 2r5uB1 LEU 132 H -0.02 0.44 -0.25 -0.55 8.37 8.00 2r5uB1 LEU 132 HA -0.01 0.01 0.54 -0.75 4.35 4.14 2r5uB1 LEU 132 HB2 -0.02 0.18 0.15 -0.04 1.64 1.91 2r5uB1 LEU 132 HB3 -0.02 0.07 0.17 -0.04 1.64 1.82 2r5uB1 LEU 132 HG -0.02 -0.06 -0.03 -0.04 1.64 1.50 2r5uB1 LEU 132 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 2r5uB1 LEU 132 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.82 2r5uB1 VAL 133 H -0.02 0.64 0.10 -0.55 8.24 8.41 2r5uB1 VAL 133 HA -0.02 -0.03 0.54 -0.75 4.13 3.87 2r5uB1 VAL 133 HB -0.02 0.15 0.28 -0.04 2.12 2.49 2r5uB1 VAL 133 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.82 2r5uB1 VAL 133 HG23 -0.02 0.03 0.11 -0.04 0.95 1.02 2r5uB1 GLU 134 H -0.01 0.71 -0.10 -0.55 8.60 8.66 2r5uB1 GLU 134 HA -0.01 -0.02 0.41 -0.75 4.29 3.91 2r5uB1 GLU 134 HB2 0.00 0.10 0.15 -0.04 2.09 2.31 2r5uB1 GLU 134 HB3 -0.00 -0.06 0.01 -0.04 1.99 1.90 2r5uB1 GLU 134 HG2 0.02 -0.08 0.04 -0.04 2.34 2.27 2r5uB1 GLU 134 HG3 0.01 0.10 0.09 -0.04 2.34 2.50 2r5uB1 ALA 135 H -0.02 0.61 -0.17 -0.55 8.40 8.28 2r5uB1 ALA 135 HA -0.04 0.01 0.50 -0.75 4.34 4.05 2r5uB1 ALA 135 HB3 -0.01 0.01 0.06 -0.04 1.41 1.44 2r5uB1 GLY 136 H -0.03 0.76 -0.03 -0.55 8.43 8.58 2r5uB1 GLY 136 HA2 -0.04 -0.04 0.46 -0.51 4.01 3.89 2r5uB1 GLY 136 HA3 -0.03 0.10 0.36 -0.51 4.01 3.93 2r5uB1 THR 137 H -0.04 0.61 -0.09 -0.55 8.28 8.21 2r5uB1 THR 137 HA -0.03 -0.02 0.35 -0.75 4.39 3.94 2r5uB1 THR 137 HB -0.01 -0.07 0.11 -0.04 4.32 4.31 2r5uB1 THR 137 HG23 -0.01 0.12 0.08 -0.04 1.22 1.36 2r5uB1 ARG 138 H -0.10 0.47 -0.30 -0.55 8.46 7.97 2r5uB1 ARG 138 HA -0.24 -0.01 0.55 -0.75 4.34 3.89 2r5uB1 ARG 138 HB2 -0.13 0.21 0.21 -0.04 1.90 2.15 2r5uB1 ARG 138 HB3 -0.25 0.10 0.14 -0.04 1.80 1.74 2r5uB1 ARG 138 HG2 -0.71 -0.05 -0.02 -0.04 1.67 0.85 2r5uB1 ARG 138 HG3 -0.25 -0.06 0.08 -0.04 1.67 1.41 2r5uB1 ARG 138 HD2 -0.04 0.02 0.01 -0.04 3.22 3.17 2r5uB1 ARG 138 HD3 0.03 -0.05 -0.00 -0.04 3.22 3.16 2r5uB1 VAL 139 H -0.16 0.59 -0.09 -0.55 8.24 8.03 2r5uB1 VAL 139 HA -0.18 -0.03 0.47 -0.75 4.13 3.64 2r5uB1 VAL 139 HB -0.06 0.16 0.23 -0.04 2.12 2.41 2r5uB1 VAL 139 HG13 -0.01 -0.03 -0.10 -0.04 0.97 0.78 2r5uB1 VAL 139 HG23 -0.03 0.03 0.08 -0.04 0.95 0.99 2r5uB1 VAL 140 H -0.08 0.60 0.01 -0.55 8.24 8.22 2r5uB1 VAL 140 HA -0.12 -0.02 0.47 -0.75 4.13 3.71 2r5uB1 VAL 140 HB 0.01 0.13 0.17 -0.04 2.12 2.39 2r5uB1 VAL 140 HG13 0.10 -0.02 -0.08 -0.04 0.97 0.94 2r5uB1 VAL 140 HG23 -0.03 0.05 0.04 -0.04 0.95 0.97 2r5uB1 GLN 141 H -0.04 0.63 -0.14 -0.55 8.47 8.38 2r5uB1 GLN 141 HA 0.17 -0.04 0.41 -0.75 4.36 4.13 2r5uB1 GLN 141 HB2 -0.11 0.19 0.23 -0.04 2.15 2.41 2r5uB1 GLN 141 HB3 0.07 -0.06 0.01 -0.04 2.02 2.00 2r5uB1 GLN 141 HG2 0.06 -0.08 0.06 -0.04 2.40 2.40 2r5uB1 GLN 141 HG3 0.02 0.08 0.11 -0.04 2.39 2.56 2r5uB1 GLN 141 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 2r5uB1 GLN 141 HE22 0.01 -0.03 -0.00 -0.04 7.69 7.63 2r5uB1 TYR 142 H -0.07 0.52 -0.19 -0.55 8.29 8.00 2r5uB1 TYR 142 HA 0.02 0.04 0.40 -0.75 4.56 4.26 2r5uB1 TYR 142 HB2 -0.01 0.14 0.14 -0.04 3.06 3.29 2r5uB1 TYR 142 HB3 -0.00 -0.12 -0.01 -0.04 2.98 2.81 2r5uB1 TYR 142 HD2 0.01 -0.06 -0.08 -0.04 7.15 6.98 2r5uB1 TYR 142 HE2 0.01 0.02 -0.18 -0.04 6.85 6.66 2r5uB1 GLY 143 H 0.03 0.55 -0.14 -0.55 8.43 8.33 2r5uB1 GLY 143 HA2 -0.01 -0.07 0.44 -0.51 4.01 3.86 2r5uB1 GLY 143 HA3 -0.12 0.02 0.31 -0.51 4.01 3.70 2r5uB1 TYR 144 H -0.01 0.53 -0.07 -0.55 8.29 8.20 2r5uB1 TYR 144 HA 0.02 0.01 0.52 -0.75 4.56 4.37 2r5uB1 TYR 144 HB2 0.03 0.10 0.14 -0.04 3.06 3.29 2r5uB1 TYR 144 HB3 0.02 -0.05 0.01 -0.04 2.98 2.92 2r5uB1 TYR 144 HD2 0.01 0.01 -0.04 -0.04 7.15 7.09 2r5uB1 TYR 144 HE2 0.00 -0.03 -0.02 -0.04 6.85 6.76 2r5uB1 ALA 145 H 0.17 0.69 -0.06 -0.55 8.40 8.65 2r5uB1 ALA 145 HA 0.08 0.10 0.76 -0.75 4.34 4.53 2r5uB1 ALA 145 HB3 0.10 -0.02 0.14 -0.04 1.41 1.60 2r5uB1 GLY 146 H 0.06 0.34 -0.40 -0.55 8.43 7.89 2r5uB1 GLY 146 HA2 0.02 0.11 0.54 -0.51 4.01 4.17 2r5uB1 GLY 146 HA3 0.03 0.09 0.26 -0.51 4.01 3.88 2r5uB1 ALA 147 H -0.01 0.13 0.16 -0.55 8.40 8.13 2r5uB1 ALA 147 HA -0.02 -0.15 0.19 -0.75 4.34 3.61 2r5uB1 ALA 147 HB3 -0.00 0.06 -0.10 -0.04 1.41 1.33 2r5uB1 GLU 148 H -0.00 0.18 -0.63 -0.55 8.60 7.59 2r5uB1 GLU 148 HA 0.00 0.09 0.22 -0.75 4.29 3.85 2r5uB1 GLY 149 H -0.03 -0.10 -0.24 -0.55 8.43 7.52 2r5uB1 GLY 149 HA2 -0.01 0.24 0.92 -0.51 4.01 4.65 2r5uB1 GLY 149 HA3 -0.02 -0.05 0.25 -0.51 4.01 3.68 2r5uB1 ALA 150 H -0.03 -0.19 -0.25 -0.55 8.40 7.39 2r5uB1 ALA 150 HA -0.02 0.15 0.31 -0.75 4.34 4.02 2r5uB1 ALA 150 HB3 -0.03 -0.05 0.14 -0.04 1.41 1.43 2r5uB1 ASP 151 H -0.01 0.10 0.14 -0.55 8.40 8.08 2r5uB1 ASP 151 HA -0.01 0.16 0.06 -0.75 4.63 4.08 2r5uB1 ASP 151 HB2 -0.01 0.12 0.18 -0.04 2.71 2.97 2r5uB1 ASP 151 HB3 -0.01 0.10 0.20 -0.04 2.70 2.95 2r5uB1 VAL 152 H -0.01 0.28 0.11 -0.55 8.24 8.07 2r5uB1 VAL 152 HA -0.01 0.02 0.43 -0.75 4.13 3.81 2r5uB1 VAL 152 HB -0.00 0.08 0.12 -0.04 2.12 2.28 2r5uB1 VAL 152 HG13 -0.00 0.02 0.01 -0.04 0.97 0.96 2r5uB1 VAL 152 HG23 -0.00 0.02 0.06 -0.04 0.95 0.99 2r5uB1 ALA 153 H -0.01 0.06 -0.47 -0.55 8.40 7.43 2r5uB1 ALA 153 HA -0.01 0.11 0.47 -0.75 4.34 4.16 2r5uB1 ALA 153 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 2r5uB1 GLU 154 H -0.02 0.39 -0.01 -0.55 8.60 8.42 2r5uB1 GLU 154 HA -0.03 0.10 0.58 -0.75 4.29 4.18 2r5uB1 GLU 154 HB2 -0.04 0.07 0.17 -0.04 2.09 2.26 2r5uB1 GLU 154 HB3 -0.05 0.04 0.03 -0.04 1.99 1.97 2r5uB1 GLU 154 HG2 -0.03 0.06 0.03 -0.04 2.34 2.35 2r5uB1 GLU 154 HG3 -0.03 -0.03 -0.02 -0.04 2.34 2.22 2r5uB1 VAL 155 H -0.04 0.13 -0.27 -0.55 8.24 7.51 2r5uB1 VAL 155 HA -0.13 0.11 0.59 -0.75 4.13 3.95 2r5uB1 VAL 155 HB -0.01 0.19 0.21 -0.04 2.12 2.46 2r5uB1 VAL 155 HG13 0.01 0.04 -0.08 -0.04 0.97 0.90 2r5uB1 VAL 155 HG23 -0.04 -0.03 0.12 -0.04 0.95 0.96 2r5uB1 VAL 156 H -0.01 0.47 -0.02 -0.55 8.24 8.13 2r5uB1 VAL 156 HA 0.03 0.05 0.39 -0.75 4.13 3.84 2r5uB1 VAL 156 HB -0.00 0.08 0.21 -0.04 2.12 2.36 2r5uB1 VAL 156 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.85 2r5uB1 VAL 156 HG23 0.00 0.04 0.06 -0.04 0.95 1.01 2r5uB1 ASP 157 H -0.01 0.52 -0.11 -0.55 8.40 8.25 2r5uB1 ASP 157 HA 0.00 0.02 0.47 -0.75 4.63 4.36 2r5uB1 ASP 157 HB2 -0.02 0.05 0.13 -0.04 2.71 2.83 2r5uB1 ASP 157 HB3 -0.03 0.04 0.12 -0.04 2.70 2.79 2r5uB1 ARG 158 H -0.04 0.41 -0.32 -0.55 8.46 7.96 2r5uB1 ARG 158 HA 0.01 0.02 0.46 -0.75 4.34 4.07 2r5uB1 ARG 158 HB2 -0.31 0.09 0.16 -0.04 1.90 1.81 2r5uB1 ARG 158 HB3 -0.21 -0.03 0.05 -0.04 1.80 1.57 2r5uB1 ARG 158 HG2 -0.17 0.40 0.23 -0.04 1.67 2.08 2r5uB1 ARG 158 HG3 -0.28 -0.07 0.05 -0.04 1.67 1.33 2r5uB1 ARG 158 HD2 -0.08 -0.02 0.01 -0.04 3.22 3.09 2r5uB1 ARG 158 HD3 -0.05 -0.05 -0.03 -0.04 3.22 3.04 2r5uB1 ALA 159 H 0.13 0.51 -0.08 -0.55 8.40 8.41 2r5uB1 ALA 159 HA 0.22 0.02 0.44 -0.75 4.34 4.27 2r5uB1 ALA 159 HB3 0.12 0.04 0.13 -0.04 1.41 1.65 2r5uB1 GLN 160 H 0.06 0.56 -0.10 -0.55 8.47 8.44 2r5uB1 GLN 160 HA 0.06 -0.00 0.45 -0.75 4.36 4.11 2r5uB1 GLN 160 HB2 0.03 0.07 0.14 -0.04 2.15 2.34 2r5uB1 GLN 160 HB3 0.05 -0.04 0.03 -0.04 2.02 2.01 2r5uB1 GLN 160 HG2 0.03 -0.04 0.01 -0.04 2.40 2.36 2r5uB1 GLN 160 HG3 0.03 0.19 0.07 -0.04 2.39 2.64 2r5uB1 GLN 160 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.87 2r5uB1 GLN 160 HE22 0.02 -0.00 -0.03 -0.04 7.69 7.64 2r5uB1 ALA 161 H 0.04 0.63 -0.07 -0.55 8.40 8.46 2r5uB1 ALA 161 HA 0.03 -0.02 0.50 -0.75 4.34 4.10 2r5uB1 ALA 161 HB3 0.02 0.04 0.13 -0.04 1.41 1.55 2r5uB1 GLU 162 H 0.10 0.42 -0.37 -0.55 8.60 8.20 2r5uB1 GLU 162 HA 0.07 0.03 0.45 -0.75 4.29 4.09 2r5uB1 GLU 162 HB2 0.04 0.20 0.19 -0.04 2.09 2.47 2r5uB1 GLU 162 HB3 0.01 -0.07 0.08 -0.04 1.99 1.97 2r5uB1 GLU 162 HG2 0.18 0.31 0.09 -0.04 2.34 2.88 2r5uB1 GLU 162 HG3 -0.02 -0.06 0.00 -0.04 2.34 2.21 2r5uB1 ILE 163 H 0.07 0.32 -0.06 -0.55 8.25 8.03 2r5uB1 ILE 163 HA 0.03 0.06 0.53 -0.75 4.18 4.04 2r5uB1 ILE 163 HB 0.05 0.08 0.13 -0.04 1.89 2.11 2r5uB1 ILE 163 HG12 0.02 0.12 0.05 -0.04 1.49 1.64 2r5uB1 ILE 163 HG13 0.02 -0.03 0.00 -0.04 1.21 1.15 2r5uB1 ILE 163 HG23 0.01 -0.01 -0.05 -0.04 0.93 0.84 2r5uB1 ILE 163 HD13 -0.00 -0.00 -0.07 -0.04 0.88 0.77 2r5uB1 TYR 164 H 0.18 0.59 -0.04 -0.55 8.29 8.46 2r5uB1 TYR 164 HA 0.01 -0.02 0.44 -0.75 4.56 4.23 2r5uB1 TYR 164 HB2 0.01 -0.01 0.09 -0.04 3.06 3.11 2r5uB1 TYR 164 HB3 0.01 0.11 0.13 -0.04 2.98 3.20 2r5uB1 TYR 164 HD2 0.01 0.01 -0.14 -0.04 7.15 7.00 2r5uB1 TYR 164 HE2 0.01 -0.03 -0.04 -0.04 6.85 6.75 2r5uB1 ASP 165 H 0.17 0.38 -0.32 -0.55 8.40 8.09 2r5uB1 ASP 165 HA 0.10 -0.02 0.30 -0.75 4.63 4.26 2r5uB1 VAL 166 H 0.02 0.12 -0.39 -0.55 8.24 7.44 2r5uB1 VAL 166 HA -0.01 0.03 0.49 -0.75 4.13 3.88 2r5uB1 VAL 166 HB -0.01 0.01 0.16 -0.04 2.12 2.24 2r5uB1 VAL 166 HG13 -0.02 -0.04 -0.15 -0.04 0.97 0.72 2r5uB1 VAL 166 HG23 0.00 0.03 -0.05 -0.04 0.95 0.90 2r5uB1 ALA 167 H -0.04 0.70 0.03 -0.55 8.40 8.54 2r5uB1 ALA 167 HA -0.05 -0.02 0.12 -0.75 4.34 3.63 2r5uB1 ALA 167 HB3 -0.08 -0.02 0.07 -0.04 1.41 1.34