============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 32 0.840 57.830 -95.596 56.123 -99.200 -91.000 PHE 49 1.000 69.632 -93.339 62.880 -99.200 -91.000 PHE 65 1.000 65.617-102.259 70.304 -99.200 -91.000 TYR 71 0.840 75.780-119.485 62.217 -99.200 -91.000 HIS 87 0.900 60.907-109.880 63.839 -99.200 -91.000 TYR 111 0.840 71.585-114.276 56.700 -99.200 -91.000 TYR 144 0.840 63.740 -93.110 54.353 -99.200 -91.000 PHE 147 1.000 75.548 -86.383 59.206 -99.200 -91.000 PHE 153 1.000 88.410 -98.658 65.574 -99.200 -91.000 TYR 157 0.840 73.363 -90.659 67.683 -99.200 -91.000 TYR 161 0.840 89.045-100.372 70.583 -99.200 -91.000 TYR 165 0.840 86.119 -94.573 73.635 -99.200 -91.000 PHE 170 1.000 82.355 -86.074 70.465 -99.200 -91.000 TYR 179 0.840 92.682 -97.351 65.914 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r3uA1 PRO 2 HA 0.05 -0.02 0.05 -0.51 4.44 4.02 1r3uA1 PRO 2 HB2 0.03 0.01 0.00 -0.04 2.28 2.28 1r3uA1 PRO 2 HB3 0.03 -0.03 0.10 -0.04 2.02 2.08 1r3uA1 PRO 2 HG2 0.02 0.02 0.01 -0.04 2.03 2.04 1r3uA1 PRO 2 HG3 0.03 0.02 0.02 -0.04 2.03 2.06 1r3uA1 PRO 2 HD2 0.03 0.01 0.00 -0.04 3.68 3.68 1r3uA1 PRO 2 HD3 0.03 0.02 0.01 -0.04 3.65 3.67 1r3uA1 SER 3 H 0.04 0.15 0.08 -0.55 8.46 8.18 1r3uA1 SER 3 HA 0.05 0.06 0.32 -0.75 4.49 4.17 1r3uA1 SER 3 HB2 0.04 0.30 0.12 -0.04 3.95 4.37 1r3uA1 SER 3 HB3 0.04 0.00 0.26 -0.04 3.93 4.18 1r3uA1 PRO 4 HA 0.22 0.04 0.39 -0.51 4.44 4.58 1r3uA1 PRO 4 HB2 0.10 0.07 0.05 -0.04 2.28 2.45 1r3uA1 PRO 4 HB3 0.23 -0.03 0.08 -0.04 2.02 2.25 1r3uA1 PRO 4 HG2 0.00 0.04 0.09 -0.04 2.03 2.12 1r3uA1 PRO 4 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 1r3uA1 PRO 4 HD2 0.04 0.23 0.26 -0.04 3.68 4.17 1r3uA1 PRO 4 HD3 0.03 0.09 0.22 -0.04 3.65 3.95 1r3uA1 MET 5 H 0.12 0.33 -0.52 -0.55 8.47 7.85 1r3uA1 MET 5 HA 0.25 0.04 0.38 -0.75 4.52 4.44 1r3uA1 MET 5 HB2 0.13 0.07 -0.07 -0.04 2.15 2.23 1r3uA1 MET 5 HB3 0.17 0.02 0.03 -0.04 2.03 2.21 1r3uA1 MET 5 HG2 0.53 -0.04 -0.01 -0.04 2.63 3.07 1r3uA1 MET 5 HG3 0.17 -0.04 -0.02 -0.04 2.56 2.63 1r3uA1 MET 5 HE3 0.18 -0.01 0.02 -0.04 2.10 2.25 1r3uA1 GLU 6 H 0.10 0.68 -0.47 -0.55 8.60 8.36 1r3uA1 GLU 6 HA 0.05 0.12 0.50 -0.75 4.29 4.20 1r3uA1 GLU 6 HB2 0.07 0.14 0.07 -0.04 2.09 2.33 1r3uA1 GLU 6 HB3 0.04 0.00 -0.00 -0.04 1.99 1.99 1r3uA1 GLU 6 HG2 0.05 -0.14 -0.03 -0.04 2.34 2.18 1r3uA1 GLU 6 HG3 0.04 -0.11 0.08 -0.04 2.34 2.31 1r3uA1 ASP 7 H 0.11 0.27 -0.18 -0.55 8.40 8.06 1r3uA1 ASP 7 HA 0.04 0.10 0.49 -0.75 4.63 4.51 1r3uA1 ASP 7 HB2 0.14 0.10 0.05 -0.04 2.71 2.96 1r3uA1 ASP 7 HB3 0.06 -0.06 0.09 -0.04 2.70 2.74 1r3uA1 ILE 8 H 0.07 0.16 -0.57 -0.55 8.25 7.36 1r3uA1 ILE 8 HA -0.01 0.02 0.51 -0.75 4.18 3.94 1r3uA1 ILE 8 HB 0.13 0.19 0.03 -0.04 1.89 2.20 1r3uA1 ILE 8 HG12 0.11 0.10 -0.07 -0.04 1.49 1.58 1r3uA1 ILE 8 HG13 0.42 -0.05 -0.10 -0.04 1.21 1.45 1r3uA1 ILE 8 HG23 0.08 -0.04 -0.22 -0.04 0.93 0.71 1r3uA1 ILE 8 HD13 -0.03 -0.03 -0.25 -0.04 0.88 0.53 1r3uA1 GLU 9 H 0.00 0.67 0.36 -0.55 8.60 9.08 1r3uA1 GLU 9 HA -0.01 0.17 0.69 -0.75 4.29 4.39 1r3uA1 GLU 9 HB2 -0.02 -0.08 -0.01 -0.04 2.09 1.94 1r3uA1 GLU 9 HB3 0.00 0.12 -0.12 -0.04 1.99 1.95 1r3uA1 GLU 9 HG2 -0.01 0.00 0.12 -0.04 2.34 2.41 1r3uA1 GLU 9 HG3 -0.02 -0.04 0.04 -0.04 2.34 2.28 1r3uA1 GLU 10 H 0.00 0.19 0.13 -0.55 8.60 8.38 1r3uA1 GLU 10 HA -0.04 0.14 0.51 -0.75 4.29 4.15 1r3uA1 GLU 10 HB2 -0.01 0.16 -0.34 -0.04 2.09 1.86 1r3uA1 GLU 10 HB3 -0.00 -0.12 -0.07 -0.04 1.99 1.76 1r3uA1 GLU 10 HG2 -0.03 -0.04 -0.15 -0.04 2.34 2.07 1r3uA1 GLU 10 HG3 -0.03 0.07 0.05 -0.04 2.34 2.39 1r3uA1 ILE 11 H -0.08 0.25 0.04 -0.55 8.25 7.91 1r3uA1 ILE 11 HA -0.06 0.17 1.03 -0.75 4.18 4.57 1r3uA1 ILE 11 HB -0.20 0.01 0.09 -0.04 1.89 1.75 1r3uA1 ILE 11 HG12 -0.62 0.03 -0.20 -0.04 1.49 0.66 1r3uA1 ILE 11 HG13 -0.27 -0.03 -0.35 -0.04 1.21 0.51 1r3uA1 ILE 11 HG23 -0.26 -0.00 -0.32 -0.04 0.93 0.31 1r3uA1 ILE 11 HD13 -0.68 -0.00 -0.08 -0.04 0.88 0.07 1r3uA1 LEU 12 H -0.02 0.29 0.17 -0.55 8.37 8.26 1r3uA1 LEU 12 HA -0.06 0.06 0.45 -0.75 4.35 4.05 1r3uA1 LEU 12 HB2 -0.04 0.07 0.05 -0.04 1.64 1.67 1r3uA1 LEU 12 HB3 -0.08 0.02 -0.07 -0.04 1.64 1.46 1r3uA1 LEU 12 HG -0.02 -0.06 -0.10 -0.04 1.64 1.41 1r3uA1 LEU 12 HD13 -0.02 0.00 -0.09 -0.04 0.93 0.78 1r3uA1 LEU 12 HD23 -0.02 0.01 0.01 -0.04 0.89 0.84 1r3uA1 ILE 13 H -0.08 0.42 0.13 -0.55 8.25 8.17 1r3uA1 ILE 13 HA -0.22 0.18 0.92 -0.75 4.18 4.30 1r3uA1 ILE 13 HB -0.27 -0.09 0.12 -0.04 1.89 1.61 1r3uA1 ILE 13 HG12 -0.61 0.11 -0.10 -0.04 1.49 0.84 1r3uA1 ILE 13 HG13 -0.28 -0.11 -0.36 -0.04 1.21 0.42 1r3uA1 ILE 13 HG23 -0.60 0.04 -0.11 -0.04 0.93 0.21 1r3uA1 ILE 13 HD13 -0.83 0.01 -0.08 -0.04 0.88 -0.06 1r3uA1 THR 14 H -0.12 0.17 0.10 -0.55 8.28 7.88 1r3uA1 THR 14 HA -0.07 0.16 0.55 -0.75 4.39 4.28 1r3uA1 THR 14 HB -0.06 -0.05 0.13 -0.04 4.32 4.31 1r3uA1 THR 14 HG23 -0.10 0.06 -0.01 -0.04 1.22 1.13 1r3uA1 GLU 15 H 0.03 0.17 0.13 -0.55 8.60 8.39 1r3uA1 GLU 15 HA 0.03 0.36 0.44 -0.75 4.29 4.36 1r3uA1 GLU 15 HB2 0.13 -0.01 0.10 -0.04 2.09 2.27 1r3uA1 GLU 15 HB3 0.04 -0.08 0.14 -0.04 1.99 2.05 1r3uA1 GLU 15 HG2 0.04 -0.01 -0.08 -0.04 2.34 2.25 1r3uA1 GLU 15 HG3 0.06 0.16 0.07 -0.04 2.34 2.60 1r3uA1 GLU 16 H 0.00 0.10 -0.04 -0.55 8.60 8.11 1r3uA1 GLU 16 HA 0.01 0.12 0.45 -0.75 4.29 4.12 1r3uA1 GLU 16 HB2 0.00 -0.02 0.04 -0.04 2.09 2.07 1r3uA1 GLU 16 HB3 0.01 0.07 0.03 -0.04 1.99 2.07 1r3uA1 GLU 16 HG2 0.01 -0.07 0.07 -0.04 2.34 2.31 1r3uA1 GLU 16 HG3 0.01 0.07 0.03 -0.04 2.34 2.40 1r3uA1 GLN 17 H -0.02 -0.01 -0.37 -0.55 8.47 7.52 1r3uA1 GLN 17 HA 0.05 0.08 0.40 -0.75 4.36 4.14 1r3uA1 GLN 17 HB2 -0.04 -0.16 0.13 -0.04 2.15 2.04 1r3uA1 GLN 17 HB3 -0.11 0.09 0.04 -0.04 2.02 2.00 1r3uA1 GLN 17 HG2 0.12 0.06 0.05 -0.04 2.40 2.59 1r3uA1 GLN 17 HG3 0.03 0.01 0.07 -0.04 2.39 2.46 1r3uA1 GLN 17 HE21 -0.04 0.11 0.10 -0.04 6.97 7.10 1r3uA1 GLN 17 HE22 0.12 0.02 0.05 -0.04 7.69 7.84 1r3uA1 LEU 18 H -0.06 0.58 -0.19 -0.55 8.37 8.15 1r3uA1 LEU 18 HA 0.05 0.02 0.42 -0.75 4.35 4.08 1r3uA1 LEU 18 HB2 -0.16 0.18 0.13 -0.04 1.64 1.75 1r3uA1 LEU 18 HB3 -0.26 0.06 -0.01 -0.04 1.64 1.38 1r3uA1 LEU 18 HG -0.31 -0.07 -0.05 -0.04 1.64 1.17 1r3uA1 LEU 18 HD13 -0.51 -0.00 -0.13 -0.04 0.93 0.25 1r3uA1 LEU 18 HD23 -0.30 -0.01 -0.01 -0.04 0.89 0.53 1r3uA1 LYS 19 H -0.02 0.47 -0.05 -0.55 8.42 8.27 1r3uA1 LYS 19 HA 0.02 0.04 0.41 -0.75 4.32 4.04 1r3uA1 LYS 19 HB2 0.02 0.03 0.17 -0.04 1.87 2.06 1r3uA1 LYS 19 HB3 0.03 -0.01 0.01 -0.04 1.79 1.78 1r3uA1 LYS 19 HG2 0.01 -0.02 0.05 -0.04 1.46 1.46 1r3uA1 LYS 19 HG3 0.00 0.26 0.07 -0.04 1.46 1.75 1r3uA1 LYS 19 HD2 0.03 -0.06 -0.03 -0.04 1.69 1.59 1r3uA1 LYS 19 HD3 0.03 0.02 -0.00 -0.04 1.68 1.69 1r3uA1 LYS 19 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.91 1r3uA1 LYS 19 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 1r3uA1 ALA 20 H 0.05 0.49 -0.15 -0.55 8.40 8.25 1r3uA1 ALA 20 HA 0.04 0.04 0.45 -0.75 4.34 4.12 1r3uA1 ALA 20 HB3 0.05 0.03 0.10 -0.04 1.41 1.54 1r3uA1 LYS 21 H 0.11 0.39 -0.17 -0.55 8.42 8.20 1r3uA1 LYS 21 HA -0.01 0.03 0.50 -0.75 4.32 4.09 1r3uA1 LYS 21 HB2 0.15 0.09 0.17 -0.04 1.87 2.24 1r3uA1 LYS 21 HB3 0.14 0.05 0.10 -0.04 1.79 2.04 1r3uA1 LYS 21 HG2 -0.88 -0.02 0.03 -0.04 1.46 0.54 1r3uA1 LYS 21 HG3 -0.19 -0.05 0.06 -0.04 1.46 1.24 1r3uA1 LYS 21 HD2 -0.17 -0.07 0.10 -0.04 1.69 1.51 1r3uA1 LYS 21 HD3 -0.46 -0.02 0.06 -0.04 1.68 1.22 1r3uA1 LYS 21 HE2 -0.63 0.49 0.21 -0.04 2.99 3.02 1r3uA1 LYS 21 HE3 -0.23 -0.03 0.14 -0.04 2.99 2.84 1r3uA1 VAL 22 H 0.10 0.51 -0.10 -0.55 8.24 8.20 1r3uA1 VAL 22 HA 0.22 -0.00 0.36 -0.75 4.13 3.96 1r3uA1 VAL 22 HB 0.12 0.12 0.08 -0.04 2.12 2.41 1r3uA1 VAL 22 HG13 0.21 -0.02 -0.26 -0.04 0.97 0.86 1r3uA1 VAL 22 HG23 0.22 0.05 0.02 -0.04 0.95 1.20 1r3uA1 LYS 23 H 0.06 0.38 -0.32 -0.55 8.42 8.00 1r3uA1 LYS 23 HA 0.04 0.07 0.45 -0.75 4.32 4.13 1r3uA1 LYS 23 HB2 0.04 0.06 0.14 -0.04 1.87 2.06 1r3uA1 LYS 23 HB3 0.03 0.14 0.19 -0.04 1.79 2.12 1r3uA1 LYS 23 HG2 0.02 -0.02 -0.09 -0.04 1.46 1.33 1r3uA1 LYS 23 HG3 0.02 0.01 0.06 -0.04 1.46 1.51 1r3uA1 LYS 23 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.65 1r3uA1 LYS 23 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 1r3uA1 LYS 23 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 1r3uA1 LYS 23 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1r3uA1 GLU 24 H 0.03 0.49 -0.07 -0.55 8.60 8.51 1r3uA1 GLU 24 HA 0.02 -0.01 0.44 -0.75 4.29 3.99 1r3uA1 GLU 24 HB2 0.01 0.02 0.17 -0.04 2.09 2.25 1r3uA1 GLU 24 HB3 0.00 0.12 0.30 -0.04 1.99 2.37 1r3uA1 GLU 24 HG2 0.01 0.01 -0.17 -0.04 2.34 2.14 1r3uA1 GLU 24 HG3 0.01 -0.05 0.04 -0.04 2.34 2.30 1r3uA1 LEU 25 H 0.04 0.69 0.04 -0.55 8.37 8.60 1r3uA1 LEU 25 HA 0.07 -0.03 0.38 -0.75 4.35 4.01 1r3uA1 LEU 25 HB2 0.12 0.11 0.07 -0.04 1.64 1.89 1r3uA1 LEU 25 HB3 0.07 -0.07 -0.07 -0.04 1.64 1.53 1r3uA1 LEU 25 HG 0.04 0.07 0.06 -0.04 1.64 1.77 1r3uA1 LEU 25 HD13 0.20 -0.02 -0.20 -0.04 0.93 0.86 1r3uA1 LEU 25 HD23 0.14 0.04 -0.05 -0.04 0.89 0.98 1r3uA1 GLY 26 H 0.03 0.39 -0.54 -0.55 8.43 7.76 1r3uA1 GLY 26 HA2 -0.05 -0.08 0.29 -0.51 4.01 3.66 1r3uA1 GLY 26 HA3 -0.01 0.22 0.30 -0.51 4.01 4.01 1r3uA1 GLU 27 H 0.01 0.49 -0.05 -0.55 8.60 8.50 1r3uA1 GLU 27 HA 0.01 0.03 0.58 -0.75 4.29 4.15 1r3uA1 GLU 27 HB2 0.02 0.14 0.25 -0.04 2.09 2.46 1r3uA1 GLU 27 HB3 0.02 -0.08 0.01 -0.04 1.99 1.90 1r3uA1 GLU 27 HG2 0.01 -0.06 0.07 -0.04 2.34 2.32 1r3uA1 GLU 27 HG3 0.01 0.07 0.06 -0.04 2.34 2.44 1r3uA1 MET 28 H 0.03 0.46 -0.06 -0.55 8.47 8.35 1r3uA1 MET 28 HA 0.07 0.00 0.41 -0.75 4.52 4.25 1r3uA1 MET 28 HB2 0.11 0.12 0.15 -0.04 2.15 2.49 1r3uA1 MET 28 HB3 0.23 -0.03 0.00 -0.04 2.03 2.19 1r3uA1 MET 28 HG2 0.07 -0.04 0.03 -0.04 2.63 2.65 1r3uA1 MET 28 HG3 0.06 0.11 0.03 -0.04 2.56 2.72 1r3uA1 MET 28 HE3 0.08 -0.00 0.02 -0.04 2.10 2.16 1r3uA1 ILE 29 H -0.04 0.63 -0.13 -0.55 8.25 8.16 1r3uA1 ILE 29 HA 0.06 -0.01 0.32 -0.75 4.18 3.79 1r3uA1 ILE 29 HB -0.13 0.13 0.03 -0.04 1.89 1.88 1r3uA1 ILE 29 HG12 -0.80 -0.08 -0.10 -0.04 1.49 0.47 1r3uA1 ILE 29 HG13 -0.34 0.23 0.03 -0.04 1.21 1.09 1r3uA1 ILE 29 HG23 -0.24 -0.02 -0.25 -0.04 0.93 0.38 1r3uA1 ILE 29 HD13 -0.31 -0.03 -0.19 -0.04 0.88 0.31 1r3uA1 THR 30 H 0.00 0.56 -0.22 -0.55 8.28 8.07 1r3uA1 THR 30 HA 0.02 -0.01 0.16 -0.75 4.39 3.81 1r3uA1 THR 30 HB 0.01 0.11 0.14 -0.04 4.32 4.54 1r3uA1 THR 30 HG23 0.01 -0.02 -0.14 -0.04 1.22 1.03 1r3uA1 ARG 31 H 0.04 0.43 -0.34 -0.55 8.46 8.05 1r3uA1 ARG 31 HA 0.03 0.03 0.52 -0.75 4.34 4.17 1r3uA1 ARG 31 HB2 0.02 -0.08 0.07 -0.04 1.90 1.87 1r3uA1 ARG 31 HB3 0.03 0.05 0.12 -0.04 1.80 1.95 1r3uA1 ARG 31 HG2 0.06 0.31 0.25 -0.04 1.67 2.24 1r3uA1 ARG 31 HG3 0.03 -0.02 -0.09 -0.04 1.67 1.55 1r3uA1 ARG 31 HD2 0.02 -0.05 0.00 -0.04 3.22 3.15 1r3uA1 ARG 31 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 1r3uA1 ASP 32 H 0.07 0.58 0.03 -0.55 8.40 8.54 1r3uA1 ASP 32 HA -0.06 -0.00 0.41 -0.75 4.63 4.23 1r3uA1 ASP 32 HB2 0.06 0.03 0.02 -0.04 2.71 2.78 1r3uA1 ASP 32 HB3 -0.17 -0.07 0.06 -0.04 2.70 2.47 1r3uA1 TYR 33 H 0.15 0.35 -0.62 -0.55 8.29 7.62 1r3uA1 TYR 33 HA -0.00 0.26 0.93 -0.75 4.56 4.99 1r3uA1 TYR 33 HB2 -0.04 0.10 -0.13 -0.04 3.06 2.95 1r3uA1 TYR 33 HB3 -0.03 -0.10 -0.04 -0.04 2.98 2.78 1r3uA1 TYR 33 HD2 -0.03 0.10 -0.14 -0.04 7.15 7.03 1r3uA1 TYR 33 HE2 -0.00 -0.07 -0.20 -0.04 6.85 6.54 1r3uA1 GLU 34 H 0.04 0.29 -0.15 -0.55 8.60 8.23 1r3uA1 GLU 34 HA 0.04 -0.06 0.51 -0.75 4.29 4.02 1r3uA1 GLU 34 HB2 0.02 0.13 0.24 -0.04 2.09 2.43 1r3uA1 GLU 34 HB3 0.01 -0.06 0.08 -0.04 1.99 1.98 1r3uA1 GLU 34 HG2 0.02 0.01 0.12 -0.04 2.34 2.44 1r3uA1 GLU 34 HG3 0.01 -0.04 0.06 -0.04 2.34 2.33 1r3uA1 GLY 35 H 0.02 0.03 0.16 -0.55 8.43 8.10 1r3uA1 GLY 35 HA2 0.01 -0.12 0.43 -0.51 4.01 3.83 1r3uA1 GLY 35 HA3 0.01 0.02 0.44 -0.51 4.01 3.96 1r3uA1 LYS 36 H 0.03 0.03 0.06 -0.55 8.42 7.98 1r3uA1 LYS 36 HA 0.03 -0.05 0.31 -0.75 4.32 3.85 1r3uA1 LYS 36 HB2 0.12 0.24 -0.26 -0.04 1.87 1.94 1r3uA1 LYS 36 HB3 0.16 -0.13 -0.10 -0.04 1.79 1.69 1r3uA1 LYS 36 HG2 0.02 -0.17 0.04 -0.04 1.46 1.31 1r3uA1 LYS 36 HG3 0.00 0.37 0.15 -0.04 1.46 1.95 1r3uA1 LYS 36 HD2 -0.14 0.16 0.08 -0.04 1.69 1.75 1r3uA1 LYS 36 HD3 -0.02 -0.15 -0.03 -0.04 1.68 1.43 1r3uA1 LYS 36 HE2 -0.05 -0.11 -0.01 -0.04 2.99 2.78 1r3uA1 LYS 36 HE3 -0.08 0.07 0.04 -0.04 2.99 2.98 1r3uA1 ASP 37 H 0.03 0.15 0.13 -0.55 8.40 8.16 1r3uA1 ASP 37 HA 0.00 0.19 0.78 -0.75 4.63 4.85 1r3uA1 ASP 37 HB2 0.01 0.00 0.18 -0.04 2.71 2.86 1r3uA1 ASP 37 HB3 0.00 -0.11 0.31 -0.04 2.70 2.86 1r3uA1 LEU 38 H -0.02 0.36 0.13 -0.55 8.37 8.30 1r3uA1 LEU 38 HA -0.09 0.30 0.72 -0.75 4.35 4.52 1r3uA1 LEU 38 HB2 -0.12 0.08 -0.08 -0.04 1.64 1.48 1r3uA1 LEU 38 HB3 -0.12 0.01 0.04 -0.04 1.64 1.54 1r3uA1 LEU 38 HG -0.26 -0.09 -0.38 -0.04 1.64 0.87 1r3uA1 LEU 38 HD13 -0.76 0.02 -0.17 -0.04 0.93 -0.02 1r3uA1 LEU 38 HD23 -0.34 0.00 -0.21 -0.04 0.89 0.31 1r3uA1 VAL 39 H -0.13 0.75 0.40 -0.55 8.24 8.71 1r3uA1 VAL 39 HA -0.13 0.14 0.97 -0.75 4.13 4.36 1r3uA1 VAL 39 HB -0.11 -0.03 -0.01 -0.04 2.12 1.93 1r3uA1 VAL 39 HG13 -0.14 -0.03 -0.34 -0.04 0.97 0.42 1r3uA1 VAL 39 HG23 -0.07 0.02 -0.28 -0.04 0.95 0.58 1r3uA1 LEU 40 H -0.18 0.82 0.35 -0.55 8.37 8.82 1r3uA1 LEU 40 HA -0.20 0.25 1.00 -0.75 4.35 4.65 1r3uA1 LEU 40 HB2 -0.23 -0.06 0.20 -0.04 1.64 1.50 1r3uA1 LEU 40 HB3 -0.23 -0.04 -0.01 -0.04 1.64 1.32 1r3uA1 LEU 40 HG -0.20 0.05 -0.08 -0.04 1.64 1.37 1r3uA1 LEU 40 HD13 -0.21 -0.00 -0.10 -0.04 0.93 0.58 1r3uA1 LEU 40 HD23 -0.27 0.01 -0.19 -0.04 0.89 0.40 1r3uA1 ILE 41 H -0.17 0.66 0.36 -0.55 8.25 8.55 1r3uA1 ILE 41 HA -0.27 0.38 1.07 -0.75 4.18 4.61 1r3uA1 ILE 41 HB -0.13 -0.03 0.05 -0.04 1.89 1.75 1r3uA1 ILE 41 HG12 -0.22 -0.01 -0.26 -0.04 1.49 0.95 1r3uA1 ILE 41 HG13 -0.20 0.03 -0.39 -0.04 1.21 0.61 1r3uA1 ILE 41 HG23 -0.08 -0.03 -0.28 -0.04 0.93 0.50 1r3uA1 ILE 41 HD13 -0.37 0.00 -0.15 -0.04 0.88 0.32 1r3uA1 GLY 42 H -0.31 0.45 0.38 -0.55 8.43 8.40 1r3uA1 GLY 42 HA2 -0.02 0.34 1.09 -0.51 4.01 4.91 1r3uA1 GLY 42 HA3 -0.03 0.00 0.31 -0.51 4.01 3.79 1r3uA1 VAL 43 H 0.07 0.25 0.21 -0.55 8.24 8.22 1r3uA1 VAL 43 HA 0.10 0.26 1.07 -0.75 4.13 4.80 1r3uA1 VAL 43 HB 0.06 -0.11 0.16 -0.04 2.12 2.19 1r3uA1 VAL 43 HG13 0.05 0.06 -0.03 -0.04 0.97 1.01 1r3uA1 VAL 43 HG23 0.05 0.01 -0.08 -0.04 0.95 0.90 1r3uA1 LEU 44 H 0.11 0.51 0.31 -0.55 8.37 8.75 1r3uA1 LEU 44 HA 0.03 -0.03 0.41 -0.75 4.35 4.01 1r3uA1 LEU 44 HB2 0.00 0.00 0.12 -0.04 1.64 1.73 1r3uA1 LEU 44 HB3 -0.06 -0.00 0.10 -0.04 1.64 1.64 1r3uA1 LEU 44 HG 0.10 -0.00 0.02 -0.04 1.64 1.72 1r3uA1 LEU 44 HD13 -0.08 0.01 -0.09 -0.04 0.93 0.72 1r3uA1 LEU 44 HD23 -0.47 0.00 -0.03 -0.04 0.89 0.36 1r3uA1 LYS 45 H -0.01 0.05 0.20 -0.55 8.42 8.12 1r3uA1 LYS 45 HA -0.04 0.05 0.44 -0.75 4.32 4.02 1r3uA1 LYS 45 HB2 -0.03 0.06 0.05 -0.04 1.87 1.91 1r3uA1 LYS 45 HB3 -0.05 0.05 0.08 -0.04 1.79 1.82 1r3uA1 LYS 45 HG2 -0.06 0.03 0.03 -0.04 1.46 1.42 1r3uA1 LYS 45 HG3 -0.03 0.01 0.02 -0.04 1.46 1.42 1r3uA1 LYS 45 HD2 -0.04 0.00 0.02 -0.04 1.69 1.63 1r3uA1 LYS 45 HD3 -0.05 0.04 0.02 -0.04 1.68 1.64 1r3uA1 LYS 45 HE2 -0.04 0.03 0.00 -0.04 2.99 2.94 1r3uA1 LYS 45 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.91 1r3uA1 GLY 46 H 0.00 0.06 0.09 -0.55 8.43 8.04 1r3uA1 GLY 46 HA2 -0.01 0.21 0.28 -0.51 4.01 3.98 1r3uA1 GLY 46 HA3 0.01 0.02 0.29 -0.51 4.01 3.82 1r3uA1 ALA 47 H 0.06 0.36 -0.33 -0.55 8.40 7.94 1r3uA1 ALA 47 HA 0.09 0.14 0.66 -0.75 4.34 4.47 1r3uA1 ALA 47 HB3 0.10 -0.01 0.01 -0.04 1.41 1.47 1r3uA1 ILE 48 H 0.02 0.64 -0.11 -0.55 8.25 8.24 1r3uA1 ILE 48 HA 0.13 0.06 0.30 -0.75 4.18 3.91 1r3uA1 ILE 48 HB -0.04 0.02 -0.03 -0.04 1.89 1.80 1r3uA1 ILE 48 HG12 -0.04 0.29 0.09 -0.04 1.49 1.78 1r3uA1 ILE 48 HG13 -0.07 -0.08 -0.04 -0.04 1.21 0.99 1r3uA1 ILE 48 HG23 -0.12 0.02 0.04 -0.04 0.93 0.83 1r3uA1 ILE 48 HD13 -0.06 -0.01 -0.05 -0.04 0.88 0.72 1r3uA1 MET 49 H -0.10 0.19 -0.19 -0.55 8.47 7.81 1r3uA1 MET 49 HA -0.15 0.08 0.36 -0.75 4.52 4.05 1r3uA1 MET 49 HB2 -0.28 -0.01 -0.18 -0.04 2.15 1.64 1r3uA1 MET 49 HB3 -1.03 0.15 -0.24 -0.04 2.03 0.87 1r3uA1 MET 49 HG2 -0.19 0.02 -0.06 -0.04 2.63 2.36 1r3uA1 MET 49 HG3 -0.26 0.02 -0.04 -0.04 2.56 2.25 1r3uA1 MET 49 HE3 -0.06 -0.02 -0.14 -0.04 2.10 1.84 1r3uA1 PHE 50 H -0.06 0.13 -0.21 -0.55 8.34 7.64 1r3uA1 PHE 50 HA 0.01 0.08 0.46 -0.75 4.62 4.43 1r3uA1 PHE 50 HB2 0.01 0.05 0.09 -0.04 3.15 3.26 1r3uA1 PHE 50 HB3 -0.02 0.01 0.01 -0.04 3.06 3.02 1r3uA1 PHE 50 HD2 0.14 0.04 -0.04 -0.04 7.28 7.38 1r3uA1 PHE 50 HE2 0.07 0.03 -0.22 -0.04 7.38 7.22 1r3uA1 PHE 50 HZ 0.04 0.07 -0.31 -0.04 7.32 7.08 1r3uA1 MET 51 H -0.00 0.56 -0.18 -0.55 8.47 8.30 1r3uA1 MET 51 HA -0.28 0.02 0.32 -0.75 4.52 3.83 1r3uA1 MET 51 HB2 0.05 0.09 0.13 -0.04 2.15 2.38 1r3uA1 MET 51 HB3 -0.02 -0.00 -0.12 -0.04 2.03 1.84 1r3uA1 MET 51 HG2 -0.14 -0.04 -0.06 -0.04 2.63 2.35 1r3uA1 MET 51 HG3 0.04 -0.09 -0.14 -0.04 2.56 2.32 1r3uA1 MET 51 HE3 -0.22 0.01 -0.06 -0.04 2.10 1.79 1r3uA1 SER 52 H -0.01 0.54 -0.18 -0.55 8.46 8.26 1r3uA1 SER 52 HA -0.00 0.02 0.35 -0.75 4.49 4.11 1r3uA1 SER 52 HB2 0.01 0.01 0.10 -0.04 3.95 4.03 1r3uA1 SER 52 HB3 0.00 0.09 0.12 -0.04 3.93 4.10 1r3uA1 GLY 53 H 0.07 0.35 -0.22 -0.55 8.43 8.08 1r3uA1 GLY 53 HA2 0.08 0.04 0.39 -0.51 4.01 4.01 1r3uA1 GLY 53 HA3 0.18 0.03 0.26 -0.51 4.01 3.98 1r3uA1 LEU 54 H -0.05 0.58 -0.12 -0.55 8.37 8.23 1r3uA1 LEU 54 HA -0.02 0.09 0.36 -0.75 4.35 4.02 1r3uA1 LEU 54 HB2 -0.48 -0.02 0.03 -0.04 1.64 1.12 1r3uA1 LEU 54 HB3 -0.41 0.02 0.06 -0.04 1.64 1.27 1r3uA1 LEU 54 HG -0.22 0.03 -0.39 -0.04 1.64 1.02 1r3uA1 LEU 54 HD13 -0.06 0.00 -0.14 -0.04 0.93 0.70 1r3uA1 LEU 54 HD23 -0.47 -0.02 -0.19 -0.04 0.89 0.16 1r3uA1 SER 55 H -0.12 0.59 -0.10 -0.55 8.46 8.28 1r3uA1 SER 55 HA -0.11 0.05 0.36 -0.75 4.49 4.03 1r3uA1 SER 55 HB2 -0.08 -0.01 0.01 -0.04 3.95 3.82 1r3uA1 SER 55 HB3 -0.12 -0.05 0.05 -0.04 3.93 3.77 1r3uA1 ARG 56 H -0.02 0.29 -0.46 -0.55 8.46 7.71 1r3uA1 ARG 56 HA -0.02 0.07 0.50 -0.75 4.34 4.13 1r3uA1 ARG 56 HB2 0.01 0.14 0.11 -0.04 1.90 2.13 1r3uA1 ARG 56 HB3 0.01 -0.07 0.00 -0.04 1.80 1.70 1r3uA1 ARG 56 HG2 -0.00 -0.03 0.03 -0.04 1.67 1.62 1r3uA1 ARG 56 HG3 -0.00 0.06 0.03 -0.04 1.67 1.71 1r3uA1 ARG 56 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.15 1r3uA1 ARG 56 HD3 0.01 -0.07 -0.01 -0.04 3.22 3.11 1r3uA1 ALA 57 H -0.02 0.32 -0.43 -0.55 8.40 7.72 1r3uA1 ALA 57 HA 0.00 0.05 0.62 -0.75 4.34 4.26 1r3uA1 ALA 57 HB3 0.02 -0.01 0.11 -0.04 1.41 1.48 1r3uA1 ILE 58 H -0.04 0.33 -0.68 -0.55 8.25 7.32 1r3uA1 ILE 58 HA -0.03 0.20 0.86 -0.75 4.18 4.45 1r3uA1 ILE 58 HB -0.08 0.07 0.17 -0.04 1.89 2.01 1r3uA1 ILE 58 HG12 -0.09 0.05 -0.08 -0.04 1.49 1.33 1r3uA1 ILE 58 HG13 -0.09 0.35 -0.20 -0.04 1.21 1.23 1r3uA1 ILE 58 HG23 -0.08 -0.04 -0.22 -0.04 0.93 0.55 1r3uA1 ILE 58 HD13 -0.19 -0.05 -0.21 -0.04 0.88 0.39 1r3uA1 ASP 59 H -0.01 0.18 -0.05 -0.55 8.40 7.97 1r3uA1 ASP 59 HA -0.01 0.12 0.49 -0.75 4.63 4.47 1r3uA1 ASP 59 HB2 -0.00 0.01 0.06 -0.04 2.71 2.73 1r3uA1 ASP 59 HB3 -0.00 -0.01 0.20 -0.04 2.70 2.85 1r3uA1 LEU 60 H -0.03 0.71 0.06 -0.55 8.37 8.57 1r3uA1 LEU 60 HA -0.01 0.13 0.71 -0.75 4.35 4.43 1r3uA1 LEU 60 HB2 -0.02 -0.10 -0.39 -0.04 1.64 1.08 1r3uA1 LEU 60 HB3 -0.04 -0.02 -0.26 -0.04 1.64 1.28 1r3uA1 LEU 60 HG 0.01 0.01 -0.01 -0.04 1.64 1.62 1r3uA1 LEU 60 HD13 0.01 -0.03 0.03 -0.04 0.93 0.91 1r3uA1 LEU 60 HD23 0.05 0.01 -0.40 -0.04 0.89 0.51 1r3uA1 PRO 61 HA -0.02 0.08 0.63 -0.51 4.44 4.62 1r3uA1 PRO 61 HB2 -0.01 0.01 0.27 -0.04 2.28 2.50 1r3uA1 PRO 61 HB3 -0.01 -0.00 0.13 -0.04 2.02 2.09 1r3uA1 PRO 61 HG2 -0.01 0.00 0.12 -0.04 2.03 2.10 1r3uA1 PRO 61 HG3 -0.01 0.03 0.03 -0.04 2.03 2.04 1r3uA1 PRO 61 HD2 -0.01 0.13 0.22 -0.04 3.68 3.98 1r3uA1 PRO 61 HD3 -0.01 0.14 0.21 -0.04 3.65 3.95 1r3uA1 LEU 62 H -0.05 0.28 0.22 -0.55 8.37 8.28 1r3uA1 LEU 62 HA -0.07 0.31 1.06 -0.75 4.35 4.90 1r3uA1 LEU 62 HB2 -0.13 -0.01 -0.01 -0.04 1.64 1.45 1r3uA1 LEU 62 HB3 -0.11 -0.01 -0.18 -0.04 1.64 1.31 1r3uA1 LEU 62 HG -0.07 0.16 0.10 -0.04 1.64 1.79 1r3uA1 LEU 62 HD13 -0.09 -0.03 -0.26 -0.04 0.93 0.51 1r3uA1 LEU 62 HD23 -0.12 0.00 -0.04 -0.04 0.89 0.69 1r3uA1 SER 63 H -0.09 0.53 0.37 -0.55 8.46 8.73 1r3uA1 SER 63 HA -0.06 0.14 0.90 -0.75 4.49 4.71 1r3uA1 SER 63 HB2 -0.07 0.02 0.10 -0.04 3.95 3.95 1r3uA1 SER 63 HB3 -0.06 -0.03 0.02 -0.04 3.93 3.82 1r3uA1 ILE 64 H -0.08 0.21 0.22 -0.55 8.25 8.05 1r3uA1 ILE 64 HA -0.23 0.30 1.08 -0.75 4.18 4.58 1r3uA1 ILE 64 HB -0.09 -0.04 0.08 -0.04 1.89 1.81 1r3uA1 ILE 64 HG12 -0.18 0.04 -0.07 -0.04 1.49 1.24 1r3uA1 ILE 64 HG13 -0.11 -0.03 -0.40 -0.04 1.21 0.63 1r3uA1 ILE 64 HG23 -0.41 -0.01 -0.11 -0.04 0.93 0.36 1r3uA1 ILE 64 HD13 -0.05 -0.00 -0.08 -0.04 0.88 0.70 1r3uA1 ASP 65 H -0.41 0.76 0.45 -0.55 8.40 8.66 1r3uA1 ASP 65 HA -0.09 0.08 0.63 -0.75 4.63 4.50 1r3uA1 ASP 65 HB2 -0.10 0.04 -0.25 -0.04 2.71 2.36 1r3uA1 ASP 65 HB3 -0.11 0.03 -0.05 -0.04 2.70 2.53 1r3uA1 PHE 66 H 0.16 0.17 0.22 -0.55 8.34 8.34 1r3uA1 PHE 66 HA -0.01 0.25 1.16 -0.75 4.62 5.27 1r3uA1 PHE 66 HB2 0.00 -0.00 -0.01 -0.04 3.15 3.09 1r3uA1 PHE 66 HB3 -0.00 -0.06 0.09 -0.04 3.06 3.05 1r3uA1 PHE 66 HD2 -0.02 -0.02 -0.13 -0.04 7.28 7.07 1r3uA1 PHE 66 HE2 -0.03 0.01 -0.15 -0.04 7.38 7.16 1r3uA1 PHE 66 HZ -0.04 0.04 -0.10 -0.04 7.32 7.17 1r3uA1 LEU 67 H 0.19 0.43 0.40 -0.55 8.37 8.84 1r3uA1 LEU 67 HA 0.10 0.42 0.87 -0.75 4.35 4.99 1r3uA1 LEU 67 HB2 0.08 -0.04 -0.00 -0.04 1.64 1.64 1r3uA1 LEU 67 HB3 0.08 -0.03 -0.08 -0.04 1.64 1.56 1r3uA1 LEU 67 HG 0.12 0.01 -0.32 -0.04 1.64 1.41 1r3uA1 LEU 67 HD13 0.07 -0.00 -0.13 -0.04 0.93 0.83 1r3uA1 LEU 67 HD23 0.13 0.04 0.10 -0.04 0.89 1.12 1r3uA1 ALA 68 H 0.05 0.64 0.32 -0.55 8.40 8.86 1r3uA1 ALA 68 HA 0.03 0.15 0.98 -0.75 4.34 4.74 1r3uA1 ALA 68 HB3 0.01 -0.00 0.09 -0.04 1.41 1.46 1r3uA1 VAL 69 H 0.02 0.23 0.19 -0.55 8.24 8.13 1r3uA1 VAL 69 HA -0.00 0.21 1.18 -0.75 4.13 4.76 1r3uA1 VAL 69 HB 0.02 0.02 0.06 -0.04 2.12 2.18 1r3uA1 VAL 69 HG13 0.06 -0.01 -0.27 -0.04 0.97 0.72 1r3uA1 VAL 69 HG23 0.03 -0.01 -0.10 -0.04 0.95 0.83 1r3uA1 SER 70 H -0.07 0.49 0.36 -0.55 8.46 8.69 1r3uA1 SER 70 HA -0.05 0.15 0.79 -0.75 4.49 4.62 1r3uA1 SER 70 HB2 -0.07 0.04 -0.21 -0.04 3.95 3.67 1r3uA1 SER 70 HB3 -0.15 0.00 -0.04 -0.04 3.93 3.69 1r3uA1 SER 71 H -0.08 0.20 0.21 -0.55 8.46 8.24 1r3uA1 SER 71 HA -0.08 0.21 0.96 -0.75 4.49 4.82 1r3uA1 SER 71 HB2 -0.02 0.05 0.10 -0.04 3.95 4.03 1r3uA1 SER 71 HB3 -0.03 0.04 0.17 -0.04 3.93 4.07 1r3uA1 TYR 72 H 0.05 0.24 0.14 -0.55 8.29 8.16 1r3uA1 TYR 72 HA -0.01 0.22 0.61 -0.75 4.56 4.63 1r3uA1 TYR 72 HB2 -0.05 -0.02 -0.00 -0.04 3.06 2.95 1r3uA1 TYR 72 HB3 -0.03 0.03 0.12 -0.04 2.98 3.06 1r3uA1 TYR 72 HD2 -0.05 0.03 -0.20 -0.04 7.15 6.89 1r3uA1 TYR 72 HE2 -0.01 0.10 -0.23 -0.04 6.85 6.67 1r3uA1 GLY 73 H 0.02 0.05 -0.74 -0.55 8.43 7.22 1r3uA1 GLY 73 HA2 0.02 0.08 0.28 -0.51 4.01 3.89 1r3uA1 GLY 73 HA3 0.04 0.19 0.66 -0.51 4.01 4.40 1r3uA1 SER 74 H 0.03 0.36 0.08 -0.55 8.46 8.38 1r3uA1 SER 74 HA 0.02 0.04 1.04 -0.75 4.49 4.84 1r3uA1 SER 74 HB2 0.01 0.08 0.18 -0.04 3.95 4.18 1r3uA1 SER 74 HB3 0.01 0.04 0.16 -0.04 3.93 4.10 1r3uA1 SER 75 H 0.03 -0.65 -0.03 -0.55 8.46 7.26 1r3uA1 SER 75 HA -0.01 0.22 0.58 -0.75 4.49 4.53 1r3uA1 SER 75 HB2 0.02 0.01 -0.13 -0.04 3.95 3.82 1r3uA1 SER 75 HB3 -0.04 0.02 -0.02 -0.04 3.93 3.85 1r3uA1 THR 76 H 0.03 -0.34 0.05 -0.55 8.28 7.47 1r3uA1 THR 76 HA -0.02 0.19 0.58 -0.75 4.39 4.38 1r3uA1 THR 76 HB 0.01 0.09 0.11 -0.04 4.32 4.49 1r3uA1 THR 76 HG23 -0.00 0.03 -0.15 -0.04 1.22 1.05 1r3uA1 LYS 77 H 0.01 0.04 0.01 -0.55 8.42 7.92 1r3uA1 LYS 77 HA 0.01 0.15 0.56 -0.75 4.32 4.28 1r3uA1 LYS 77 HB2 0.01 0.10 0.05 -0.04 1.87 1.99 1r3uA1 LYS 77 HB3 0.01 0.02 0.08 -0.04 1.79 1.86 1r3uA1 LYS 77 HG2 0.01 -0.12 -0.09 -0.04 1.46 1.22 1r3uA1 LYS 77 HG3 0.01 0.11 -0.06 -0.04 1.46 1.48 1r3uA1 LYS 77 HD2 0.01 -0.08 0.29 -0.04 1.69 1.88 1r3uA1 LYS 77 HD3 0.01 -0.00 0.11 -0.04 1.68 1.76 1r3uA1 LYS 77 HE2 0.01 0.04 0.00 -0.04 2.99 3.01 1r3uA1 LYS 77 HE3 0.02 0.01 0.03 -0.04 2.99 3.01 1r3uA1 SER 78 H 0.00 -0.11 -0.47 -0.55 8.46 7.34 1r3uA1 SER 78 HA 0.01 0.28 0.82 -0.75 4.49 4.84 1r3uA1 SER 78 HB2 0.00 0.08 0.02 -0.04 3.95 4.02 1r3uA1 SER 78 HB3 0.00 -0.02 -0.07 -0.04 3.93 3.80 1r3uA1 SER 79 H -0.01 0.06 -0.13 -0.55 8.46 7.83 1r3uA1 SER 79 HA 0.00 0.30 0.93 -0.75 4.49 4.96 1r3uA1 SER 79 HB2 -0.05 0.10 0.14 -0.04 3.95 4.09 1r3uA1 SER 79 HB3 -0.03 0.01 0.06 -0.04 3.93 3.93 1r3uA1 GLY 80 H -0.02 0.06 -0.05 -0.55 8.43 7.88 1r3uA1 GLY 80 HA2 0.00 0.12 0.27 -0.51 4.01 3.89 1r3uA1 GLY 80 HA3 0.03 0.07 0.11 -0.51 4.01 3.71 1r3uA1 ILE 81 H -0.14 0.10 -0.13 -0.55 8.25 7.53 1r3uA1 ILE 81 HA -1.19 0.13 0.43 -0.75 4.18 2.80 1r3uA1 ILE 81 HB -0.11 -0.14 -0.08 -0.04 1.89 1.52 1r3uA1 ILE 81 HG12 -0.16 -0.07 -0.08 -0.04 1.49 1.14 1r3uA1 ILE 81 HG13 -0.15 0.02 -0.03 -0.04 1.21 1.00 1r3uA1 ILE 81 HG23 -0.25 0.02 -0.13 -0.04 0.93 0.53 1r3uA1 ILE 81 HD13 -0.36 0.03 -0.11 -0.04 0.88 0.41 1r3uA1 VAL 82 H -0.31 0.26 0.20 -0.55 8.24 7.84 1r3uA1 VAL 82 HA -0.05 0.08 1.02 -0.75 4.13 4.43 1r3uA1 VAL 82 HB -0.01 0.04 0.14 -0.04 2.12 2.25 1r3uA1 VAL 82 HG13 0.01 -0.01 -0.23 -0.04 0.97 0.69 1r3uA1 VAL 82 HG23 0.20 0.01 -0.08 -0.04 0.95 1.04 1r3uA1 LYS 83 H -0.29 0.48 0.18 -0.55 8.42 8.23 1r3uA1 LYS 83 HA -0.06 0.15 0.61 -0.75 4.32 4.27 1r3uA1 LYS 83 HB2 -1.21 -0.01 -0.13 -0.04 1.87 0.48 1r3uA1 LYS 83 HB3 -0.34 -0.11 -0.05 -0.04 1.79 1.25 1r3uA1 LYS 83 HG2 -0.09 0.10 -0.23 -0.04 1.46 1.19 1r3uA1 LYS 83 HG3 -0.13 0.03 -0.06 -0.04 1.46 1.27 1r3uA1 LYS 83 HD2 -0.14 -0.04 -0.16 -0.04 1.69 1.30 1r3uA1 LYS 83 HD3 -0.06 0.05 -0.10 -0.04 1.68 1.53 1r3uA1 LYS 83 HE2 -0.26 0.01 -0.09 -0.04 2.99 2.60 1r3uA1 LYS 83 HE3 -0.50 -0.05 -0.19 -0.04 2.99 2.21 1r3uA1 ILE 84 H 0.05 0.21 0.11 -0.55 8.25 8.06 1r3uA1 ILE 84 HA 0.02 0.10 0.75 -0.75 4.18 4.31 1r3uA1 ILE 84 HB 0.04 0.02 0.14 -0.04 1.89 2.05 1r3uA1 ILE 84 HG12 0.07 -0.00 -0.09 -0.04 1.49 1.42 1r3uA1 ILE 84 HG13 0.10 0.00 -0.06 -0.04 1.21 1.21 1r3uA1 ILE 84 HG23 0.01 0.02 -0.34 -0.04 0.93 0.58 1r3uA1 ILE 84 HD13 0.04 0.01 -0.02 -0.04 0.88 0.87 1r3uA1 ILE 85 H -0.00 0.47 0.31 -0.55 8.25 8.47 1r3uA1 ILE 85 HA -0.01 0.10 0.56 -0.75 4.18 4.08 1r3uA1 ILE 85 HB -0.01 -0.04 -0.08 -0.04 1.89 1.72 1r3uA1 ILE 85 HG12 -0.04 -0.01 -0.27 -0.04 1.49 1.13 1r3uA1 ILE 85 HG13 -0.03 -0.00 -0.19 -0.04 1.21 0.94 1r3uA1 ILE 85 HG23 -0.02 -0.00 -0.11 -0.04 0.93 0.76 1r3uA1 ILE 85 HD13 -0.05 0.00 -0.20 -0.04 0.88 0.59 1r3uA1 LYS 86 H 0.01 0.44 0.20 -0.55 8.42 8.52 1r3uA1 LYS 86 HA 0.01 0.21 0.87 -0.75 4.32 4.65 1r3uA1 LYS 86 HB2 0.01 0.03 -0.05 -0.04 1.87 1.82 1r3uA1 LYS 86 HB3 0.03 -0.21 0.17 -0.04 1.79 1.74 1r3uA1 LYS 86 HG2 0.03 -0.09 -0.07 -0.04 1.46 1.29 1r3uA1 LYS 86 HG3 0.05 0.20 -0.26 -0.04 1.46 1.42 1r3uA1 LYS 86 HD2 0.01 0.04 0.09 -0.04 1.69 1.79 1r3uA1 LYS 86 HD3 0.01 -0.04 0.03 -0.04 1.68 1.63 1r3uA1 LYS 86 HE2 0.01 -0.02 0.01 -0.04 2.99 2.96 1r3uA1 LYS 86 HE3 0.03 -0.08 -0.01 -0.04 2.99 2.88 1r3uA1 ASP 87 H -0.00 0.17 0.02 -0.55 8.40 8.04 1r3uA1 ASP 87 HA 0.00 0.02 0.56 -0.75 4.63 4.47 1r3uA1 ASP 87 HB2 -0.04 -0.02 0.05 -0.04 2.71 2.66 1r3uA1 ASP 87 HB3 -0.09 0.10 -0.06 -0.04 2.70 2.62 1r3uA1 HIS 88 H -0.11 0.07 0.15 -0.55 8.41 7.98 1r3uA1 HIS 88 HA 0.03 0.14 0.68 -0.75 4.63 4.71 1r3uA1 HIS 88 HB2 -0.02 -0.10 0.05 -0.04 3.26 3.15 1r3uA1 HIS 88 HB3 -0.01 0.02 0.01 -0.04 3.20 3.19 1r3uA1 HIS 88 HD2 -0.01 -0.06 0.00 -0.04 6.97 6.86 1r3uA1 HIS 88 HE1 -0.01 -0.10 0.02 -0.04 7.75 7.61 1r3uA1 ASP 89 H 0.11 0.03 0.21 -0.55 8.40 8.20 1r3uA1 ASP 89 HA -0.00 0.19 0.68 -0.75 4.63 4.74 1r3uA1 ASP 89 HB2 0.04 -0.03 0.10 -0.04 2.71 2.78 1r3uA1 ASP 89 HB3 0.02 0.01 0.04 -0.04 2.70 2.74 1r3uA1 ILE 90 H 0.11 -0.04 0.02 -0.55 8.25 7.79 1r3uA1 ILE 90 HA 0.04 0.06 0.42 -0.75 4.18 3.95 1r3uA1 ILE 90 HB 0.01 -0.07 -0.05 -0.04 1.89 1.74 1r3uA1 ILE 90 HG12 0.00 0.04 -0.01 -0.04 1.49 1.49 1r3uA1 ILE 90 HG13 0.02 -0.10 0.03 -0.04 1.21 1.11 1r3uA1 ILE 90 HG23 -0.02 0.01 -0.35 -0.04 0.93 0.53 1r3uA1 ILE 90 HD13 -0.04 0.02 -0.12 -0.04 0.88 0.69 1r3uA1 ASP 91 H 0.04 0.13 0.13 -0.55 8.40 8.15 1r3uA1 ASP 91 HA 0.09 0.08 0.58 -0.75 4.63 4.63 1r3uA1 ASP 91 HB2 0.03 0.03 0.12 -0.04 2.71 2.84 1r3uA1 ASP 91 HB3 0.02 0.00 0.19 -0.04 2.70 2.88 1r3uA1 ILE 92 H 0.12 0.18 0.09 -0.55 8.25 8.09 1r3uA1 ILE 92 HA -0.02 0.17 0.53 -0.75 4.18 4.11 1r3uA1 ILE 92 HB -0.07 -0.02 0.01 -0.04 1.89 1.78 1r3uA1 ILE 92 HG12 0.12 -0.03 0.01 -0.04 1.49 1.55 1r3uA1 ILE 92 HG13 0.02 0.13 -0.40 -0.04 1.21 0.92 1r3uA1 ILE 92 HG23 -0.25 0.03 -0.17 -0.04 0.93 0.49 1r3uA1 ILE 92 HD13 -0.08 -0.00 -0.05 -0.04 0.88 0.71 1r3uA1 GLU 93 H 0.03 -0.03 -0.22 -0.55 8.60 7.83 1r3uA1 GLU 93 HA 0.01 0.28 0.26 -0.75 4.29 4.09 1r3uA1 GLU 93 HB2 0.02 0.11 0.13 -0.04 2.09 2.31 1r3uA1 GLU 93 HB3 0.01 -0.12 0.07 -0.04 1.99 1.92 1r3uA1 GLU 93 HG2 0.01 -0.03 -0.35 -0.04 2.34 1.92 1r3uA1 GLU 93 HG3 0.01 0.11 0.06 -0.04 2.34 2.48 1r3uA1 GLY 94 H 0.00 0.77 0.42 -0.55 8.43 9.08 1r3uA1 GLY 94 HA2 0.00 0.00 0.37 -0.51 4.01 3.87 1r3uA1 GLY 94 HA3 0.00 0.03 0.47 -0.51 4.01 4.01 1r3uA1 LYS 95 H -0.00 0.57 -0.17 -0.55 8.42 8.26 1r3uA1 LYS 95 HA 0.00 0.15 0.99 -0.75 4.32 4.72 1r3uA1 LYS 95 HB2 -0.02 0.06 -0.01 -0.04 1.87 1.85 1r3uA1 LYS 95 HB3 -0.03 0.08 -0.03 -0.04 1.79 1.77 1r3uA1 LYS 95 HG2 -0.01 -0.05 -0.03 -0.04 1.46 1.33 1r3uA1 LYS 95 HG3 -0.01 0.10 -0.26 -0.04 1.46 1.25 1r3uA1 LYS 95 HD2 -0.02 0.20 -0.04 -0.04 1.69 1.80 1r3uA1 LYS 95 HD3 -0.03 -0.06 -0.15 -0.04 1.68 1.40 1r3uA1 LYS 95 HE2 -0.01 -0.09 -0.06 -0.04 2.99 2.79 1r3uA1 LYS 95 HE3 -0.01 -0.04 -0.06 -0.04 2.99 2.83 1r3uA1 ASP 96 H 0.02 0.75 0.31 -0.55 8.40 8.93 1r3uA1 ASP 96 HA 0.06 0.06 0.81 -0.75 4.63 4.79 1r3uA1 ASP 96 HB2 0.12 0.03 -0.18 -0.04 2.71 2.63 1r3uA1 ASP 96 HB3 0.30 0.02 -0.12 -0.04 2.70 2.86 1r3uA1 VAL 97 H 0.01 0.67 0.36 -0.55 8.24 8.73 1r3uA1 VAL 97 HA -0.09 0.28 1.06 -0.75 4.13 4.62 1r3uA1 VAL 97 HB -0.04 0.03 0.20 -0.04 2.12 2.27 1r3uA1 VAL 97 HG13 -0.10 -0.03 -0.20 -0.04 0.97 0.60 1r3uA1 VAL 97 HG23 -0.09 0.01 -0.13 -0.04 0.95 0.70 1r3uA1 LEU 98 H -0.14 0.72 0.37 -0.55 8.37 8.77 1r3uA1 LEU 98 HA -0.01 0.22 0.93 -0.75 4.35 4.73 1r3uA1 LEU 98 HB2 -0.27 0.04 -0.16 -0.04 1.64 1.21 1r3uA1 LEU 98 HB3 -0.23 -0.03 0.04 -0.04 1.64 1.38 1r3uA1 LEU 98 HG -0.11 -0.02 -0.41 -0.04 1.64 1.06 1r3uA1 LEU 98 HD13 0.07 0.03 -0.32 -0.04 0.93 0.67 1r3uA1 LEU 98 HD23 -0.32 -0.00 -0.20 -0.04 0.89 0.33 1r3uA1 ILE 99 H 0.00 0.73 0.36 -0.55 8.25 8.79 1r3uA1 ILE 99 HA -0.06 0.21 0.87 -0.75 4.18 4.46 1r3uA1 ILE 99 HB 0.02 -0.06 0.18 -0.04 1.89 1.99 1r3uA1 ILE 99 HG12 -0.04 0.02 -0.07 -0.04 1.49 1.36 1r3uA1 ILE 99 HG13 -0.02 0.07 -0.09 -0.04 1.21 1.13 1r3uA1 ILE 99 HG23 0.02 -0.02 -0.19 -0.04 0.93 0.69 1r3uA1 ILE 99 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.69 1r3uA1 VAL 100 H -0.06 0.78 0.36 -0.55 8.24 8.77 1r3uA1 VAL 100 HA 0.04 0.32 0.98 -0.75 4.13 4.71 1r3uA1 VAL 100 HB -0.11 -0.09 0.02 -0.04 2.12 1.90 1r3uA1 VAL 100 HG13 -0.25 -0.02 -0.23 -0.04 0.97 0.43 1r3uA1 VAL 100 HG23 -0.22 0.04 -0.21 -0.04 0.95 0.53 1r3uA1 GLU 101 H 0.19 0.81 0.38 -0.55 8.60 9.44 1r3uA1 GLU 101 HA 0.11 0.08 0.95 -0.75 4.29 4.67 1r3uA1 GLU 101 HB2 0.10 0.13 -0.04 -0.04 2.09 2.24 1r3uA1 GLU 101 HB3 0.08 -0.10 -0.13 -0.04 1.99 1.80 1r3uA1 GLU 101 HG2 0.06 0.05 -0.21 -0.04 2.34 2.20 1r3uA1 GLU 101 HG3 0.06 -0.03 -0.10 -0.04 2.34 2.23 1r3uA1 ASP 102 H 0.09 0.09 0.14 -0.55 8.40 8.17 1r3uA1 ASP 102 HA 0.09 0.16 0.74 -0.75 4.63 4.86 1r3uA1 ASP 102 HB2 0.03 0.08 0.03 -0.04 2.71 2.80 1r3uA1 ASP 102 HB3 0.06 0.15 -0.17 -0.04 2.70 2.70 1r3uA1 ILE 103 H 0.04 0.10 0.09 -0.55 8.25 7.93 1r3uA1 ILE 103 HA 0.02 0.34 0.61 -0.75 4.18 4.39 1r3uA1 ILE 103 HB -0.00 0.13 -0.28 -0.04 1.89 1.70 1r3uA1 ILE 103 HG12 0.00 -0.08 -0.46 -0.04 1.49 0.91 1r3uA1 ILE 103 HG13 0.00 -0.01 -0.30 -0.04 1.21 0.86 1r3uA1 ILE 103 HG23 -0.01 -0.03 -0.12 -0.04 0.93 0.73 1r3uA1 ILE 103 HD13 -0.03 0.02 -0.15 -0.04 0.88 0.68 1r3uA1 ILE 104 H 0.02 0.47 0.10 -0.55 8.25 8.30 1r3uA1 ILE 104 HA 0.03 0.06 0.92 -0.75 4.18 4.44 1r3uA1 ILE 104 HB 0.03 0.06 0.11 -0.04 1.89 2.05 1r3uA1 ILE 104 HG12 0.05 -0.03 -0.16 -0.04 1.49 1.31 1r3uA1 ILE 104 HG13 0.05 -0.05 -0.33 -0.04 1.21 0.84 1r3uA1 ILE 104 HG23 0.03 0.01 -0.24 -0.04 0.93 0.70 1r3uA1 ILE 104 HD13 0.05 0.03 -0.18 -0.04 0.88 0.74 1r3uA1 ASP 105 H 0.02 -0.01 -0.00 -0.55 8.40 7.86 1r3uA1 ASP 105 HA 0.01 0.27 0.92 -0.75 4.63 5.09 1r3uA1 ASP 105 HB2 0.01 0.11 0.06 -0.04 2.71 2.85 1r3uA1 ASP 105 HB3 0.00 0.06 -0.04 -0.04 2.70 2.68 1r3uA1 SER 106 H 0.02 0.06 0.11 -0.55 8.46 8.10 1r3uA1 SER 106 HA 0.02 0.52 0.28 -0.75 4.49 4.56 1r3uA1 SER 106 HB2 0.02 0.12 0.07 -0.04 3.95 4.13 1r3uA1 SER 106 HB3 0.02 0.11 0.10 -0.04 3.93 4.12 1r3uA1 GLY 107 H 0.03 -0.05 -0.08 -0.55 8.43 7.78 1r3uA1 GLY 107 HA2 0.04 -0.04 0.21 -0.51 4.01 3.71 1r3uA1 GLY 107 HA3 0.03 0.28 0.36 -0.51 4.01 4.18 1r3uA1 LEU 108 H 0.03 0.05 -0.35 -0.55 8.37 7.56 1r3uA1 LEU 108 HA 0.05 0.21 0.29 -0.75 4.35 4.15 1r3uA1 LEU 108 HB2 0.03 -0.15 0.03 -0.04 1.64 1.51 1r3uA1 LEU 108 HB3 0.03 0.07 -0.36 -0.04 1.64 1.35 1r3uA1 LEU 108 HG 0.03 -0.07 -0.18 -0.04 1.64 1.37 1r3uA1 LEU 108 HD13 0.02 -0.03 -0.26 -0.04 0.93 0.61 1r3uA1 LEU 108 HD23 0.03 0.05 -0.23 -0.04 0.89 0.69 1r3uA1 THR 109 H 0.05 0.04 -0.01 -0.55 8.28 7.80 1r3uA1 THR 109 HA 0.12 0.43 0.51 -0.75 4.39 4.69 1r3uA1 THR 109 HB 0.06 -0.10 0.03 -0.04 4.32 4.27 1r3uA1 THR 109 HG23 0.09 0.03 -0.10 -0.04 1.22 1.19 1r3uA1 LEU 110 H 0.06 -0.06 -0.49 -0.55 8.37 7.34 1r3uA1 LEU 110 HA 0.06 0.07 0.37 -0.75 4.35 4.10 1r3uA1 LEU 110 HB2 0.05 -0.07 -0.01 -0.04 1.64 1.57 1r3uA1 LEU 110 HB3 0.05 0.06 -0.02 -0.04 1.64 1.69 1r3uA1 LEU 110 HG 0.04 0.08 -0.31 -0.04 1.64 1.40 1r3uA1 LEU 110 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.87 1r3uA1 LEU 110 HD23 0.05 0.00 -0.14 -0.04 0.89 0.75 1r3uA1 ALA 111 H 0.07 0.52 -0.17 -0.55 8.40 8.27 1r3uA1 ALA 111 HA 0.04 0.03 0.40 -0.75 4.34 4.06 1r3uA1 ALA 111 HB3 0.06 0.05 0.05 -0.04 1.41 1.53 1r3uA1 TYR 112 H 0.18 0.38 -0.30 -0.55 8.29 8.00 1r3uA1 TYR 112 HA 0.03 0.06 0.45 -0.75 4.56 4.34 1r3uA1 TYR 112 HB2 0.03 0.09 -0.01 -0.04 3.06 3.13 1r3uA1 TYR 112 HB3 0.04 0.15 0.16 -0.04 2.98 3.28 1r3uA1 TYR 112 HD2 0.04 0.05 -0.02 -0.04 7.15 7.18 1r3uA1 TYR 112 HE2 0.05 0.05 0.01 -0.04 6.85 6.92 1r3uA1 LEU 113 H 0.08 0.47 -0.10 -0.55 8.37 8.28 1r3uA1 LEU 113 HA -0.18 0.02 0.44 -0.75 4.35 3.89 1r3uA1 LEU 113 HB2 0.03 0.06 0.10 -0.04 1.64 1.79 1r3uA1 LEU 113 HB3 0.01 -0.03 -0.03 -0.04 1.64 1.55 1r3uA1 LEU 113 HG 0.17 0.19 0.06 -0.04 1.64 2.01 1r3uA1 LEU 113 HD13 0.07 -0.04 -0.11 -0.04 0.93 0.81 1r3uA1 LEU 113 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.85 1r3uA1 ARG 114 H -0.01 0.49 -0.28 -0.55 8.46 8.11 1r3uA1 ARG 114 HA -0.02 0.03 0.36 -0.75 4.34 3.95 1r3uA1 ARG 114 HB2 0.01 -0.02 0.05 -0.04 1.90 1.90 1r3uA1 ARG 114 HB3 0.00 0.15 0.15 -0.04 1.80 2.06 1r3uA1 ARG 114 HG2 -0.01 0.02 -0.29 -0.04 1.67 1.34 1r3uA1 ARG 114 HG3 0.00 -0.01 -0.04 -0.04 1.67 1.58 1r3uA1 ARG 114 HD2 0.02 -0.05 -0.03 -0.04 3.22 3.11 1r3uA1 ARG 114 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 1r3uA1 GLU 115 H -0.07 0.43 -0.21 -0.55 8.60 8.20 1r3uA1 GLU 115 HA -0.04 0.04 0.39 -0.75 4.29 3.93 1r3uA1 GLU 115 HB2 -0.07 0.14 0.21 -0.04 2.09 2.33 1r3uA1 GLU 115 HB3 -0.09 -0.02 -0.04 -0.04 1.99 1.81 1r3uA1 GLU 115 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.31 1r3uA1 GLU 115 HG3 -0.01 -0.00 0.05 -0.04 2.34 2.34 1r3uA1 THR 116 H -0.27 0.46 -0.17 -0.55 8.28 7.75 1r3uA1 THR 116 HA -0.13 0.03 0.43 -0.75 4.39 3.97 1r3uA1 THR 116 HB -0.20 0.05 0.12 -0.04 4.32 4.24 1r3uA1 THR 116 HG23 -0.06 -0.02 -0.06 -0.04 1.22 1.04 1r3uA1 LEU 117 H -0.07 0.63 -0.20 -0.55 8.37 8.18 1r3uA1 LEU 117 HA 0.02 0.02 0.44 -0.75 4.35 4.08 1r3uA1 LEU 117 HB2 -0.03 0.10 0.09 -0.04 1.64 1.76 1r3uA1 LEU 117 HB3 -0.03 -0.04 0.01 -0.04 1.64 1.54 1r3uA1 LEU 117 HG -0.02 0.28 0.04 -0.04 1.64 1.90 1r3uA1 LEU 117 HD13 -0.05 -0.03 -0.11 -0.04 0.93 0.70 1r3uA1 LEU 117 HD23 0.07 -0.03 -0.09 -0.04 0.89 0.80 1r3uA1 LEU 118 H -0.03 0.41 -0.33 -0.55 8.37 7.88 1r3uA1 LEU 118 HA -0.01 0.06 0.46 -0.75 4.35 4.12 1r3uA1 LEU 118 HB2 -0.02 0.11 0.17 -0.04 1.64 1.86 1r3uA1 LEU 118 HB3 -0.01 -0.05 0.00 -0.04 1.64 1.55 1r3uA1 LEU 118 HG -0.01 0.10 -0.01 -0.04 1.64 1.68 1r3uA1 LEU 118 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.83 1r3uA1 LEU 118 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1r3uA1 GLY 119 H -0.02 0.37 -0.33 -0.55 8.43 7.91 1r3uA1 GLY 119 HA2 -0.00 0.03 0.44 -0.51 4.01 3.97 1r3uA1 GLY 119 HA3 -0.01 0.02 0.32 -0.51 4.01 3.83 1r3uA1 ARG 120 H 0.01 0.35 -0.73 -0.55 8.46 7.53 1r3uA1 ARG 120 HA 0.02 0.13 0.76 -0.75 4.34 4.50 1r3uA1 ARG 120 HB2 0.05 0.19 0.04 -0.04 1.90 2.14 1r3uA1 ARG 120 HB3 0.06 -0.14 0.09 -0.04 1.80 1.77 1r3uA1 ARG 120 HG2 0.03 -0.02 -0.01 -0.04 1.67 1.62 1r3uA1 ARG 120 HG3 0.02 0.03 -0.20 -0.04 1.67 1.48 1r3uA1 ARG 120 HD2 0.14 0.02 -0.03 -0.04 3.22 3.31 1r3uA1 ARG 120 HD3 0.14 -0.05 -0.00 -0.04 3.22 3.27 1r3uA1 LYS 121 H 0.01 0.38 -0.38 -0.55 8.42 7.87 1r3uA1 LYS 121 HA 0.00 0.16 0.35 -0.75 4.32 4.08 1r3uA1 LYS 121 HB2 0.01 0.06 -0.04 -0.04 1.87 1.86 1r3uA1 LYS 121 HB3 0.01 -0.04 0.14 -0.04 1.79 1.85 1r3uA1 LYS 121 HG2 0.00 0.04 -0.03 -0.04 1.46 1.43 1r3uA1 LYS 121 HG3 0.01 0.04 -0.35 -0.04 1.46 1.12 1r3uA1 LYS 121 HD2 0.01 -0.02 -0.08 -0.04 1.69 1.55 1r3uA1 LYS 121 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 1r3uA1 LYS 121 HE2 0.00 0.01 -0.02 -0.04 2.99 2.95 1r3uA1 LYS 121 HE3 0.00 0.02 -0.03 -0.04 2.99 2.95 1r3uA1 PRO 122 HA -0.00 0.19 0.71 -0.51 4.44 4.83 1r3uA1 PRO 122 HB2 -0.00 0.17 0.15 -0.04 2.28 2.56 1r3uA1 PRO 122 HB3 -0.02 -0.02 0.05 -0.04 2.02 1.98 1r3uA1 PRO 122 HG2 0.00 -0.04 -0.18 -0.04 2.03 1.76 1r3uA1 PRO 122 HG3 -0.01 -0.02 -0.13 -0.04 2.03 1.83 1r3uA1 PRO 122 HD2 -0.00 0.08 0.20 -0.04 3.68 3.92 1r3uA1 PRO 122 HD3 -0.00 0.24 -0.06 -0.04 3.65 3.79 1r3uA1 ARG 123 H 0.01 0.38 0.11 -0.55 8.46 8.41 1r3uA1 ARG 123 HA 0.01 0.05 0.45 -0.75 4.34 4.09 1r3uA1 ARG 123 HB2 0.01 0.05 -0.19 -0.04 1.90 1.73 1r3uA1 ARG 123 HB3 0.02 -0.02 -0.29 -0.04 1.80 1.46 1r3uA1 ARG 123 HG2 0.01 -0.02 -0.11 -0.04 1.67 1.51 1r3uA1 ARG 123 HG3 0.01 -0.03 0.05 -0.04 1.67 1.65 1r3uA1 ARG 123 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.13 1r3uA1 ARG 123 HD3 0.01 0.03 0.04 -0.04 3.22 3.26 1r3uA1 SER 124 H 0.02 0.37 0.00 -0.55 8.46 8.31 1r3uA1 SER 124 HA 0.02 0.12 0.47 -0.75 4.49 4.34 1r3uA1 SER 124 HB2 0.04 -0.02 -0.00 -0.04 3.95 3.92 1r3uA1 SER 124 HB3 0.02 0.12 -0.18 -0.04 3.93 3.85 1r3uA1 LEU 125 H 0.03 0.22 0.08 -0.55 8.37 8.15 1r3uA1 LEU 125 HA 0.03 0.33 0.97 -0.75 4.35 4.92 1r3uA1 LEU 125 HB2 0.00 0.06 -0.16 -0.04 1.64 1.49 1r3uA1 LEU 125 HB3 0.01 -0.03 0.08 -0.04 1.64 1.66 1r3uA1 LEU 125 HG 0.01 -0.04 -0.28 -0.04 1.64 1.29 1r3uA1 LEU 125 HD13 -0.02 0.03 -0.07 -0.04 0.93 0.83 1r3uA1 LEU 125 HD23 -0.01 -0.03 -0.07 -0.04 0.89 0.74 1r3uA1 LYS 126 H 0.08 0.69 0.35 -0.55 8.42 8.98 1r3uA1 LYS 126 HA 0.07 0.18 0.98 -0.75 4.32 4.79 1r3uA1 LYS 126 HB2 0.26 0.05 0.01 -0.04 1.87 2.15 1r3uA1 LYS 126 HB3 0.23 -0.04 0.06 -0.04 1.79 2.01 1r3uA1 LYS 126 HG2 0.07 0.02 -0.02 -0.04 1.46 1.49 1r3uA1 LYS 126 HG3 0.12 -0.07 -0.36 -0.04 1.46 1.10 1r3uA1 LYS 126 HD2 0.31 0.04 -0.13 -0.04 1.69 1.87 1r3uA1 LYS 126 HD3 0.25 0.00 -0.07 -0.04 1.68 1.82 1r3uA1 LYS 126 HE2 0.02 -0.02 -0.08 -0.04 2.99 2.86 1r3uA1 LYS 126 HE3 -0.04 0.06 -0.06 -0.04 2.99 2.91 1r3uA1 ILE 127 H 0.10 0.14 0.27 -0.55 8.25 8.22 1r3uA1 ILE 127 HA 0.08 0.21 1.16 -0.75 4.18 4.87 1r3uA1 ILE 127 HB 0.06 -0.01 0.14 -0.04 1.89 2.04 1r3uA1 ILE 127 HG12 0.04 0.03 -0.16 -0.04 1.49 1.36 1r3uA1 ILE 127 HG13 0.04 -0.01 -0.24 -0.04 1.21 0.96 1r3uA1 ILE 127 HG23 0.07 -0.01 -0.17 -0.04 0.93 0.78 1r3uA1 ILE 127 HD13 0.03 0.00 -0.13 -0.04 0.88 0.75 1r3uA1 CYS 128 H 0.10 0.81 0.36 -0.55 8.50 9.23 1r3uA1 CYS 128 HA 0.24 0.31 1.00 -0.75 4.58 5.38 1r3uA1 CYS 128 HB2 0.12 -0.00 -0.19 -0.04 2.97 2.86 1r3uA1 CYS 128 HB3 0.05 0.01 0.00 -0.04 2.97 2.98 1r3uA1 THR 129 H 0.18 0.76 0.32 -0.55 8.28 9.00 1r3uA1 THR 129 HA 0.25 0.28 0.96 -0.75 4.39 5.13 1r3uA1 THR 129 HB 0.04 0.07 -0.23 -0.04 4.32 4.16 1r3uA1 THR 129 HG23 0.07 -0.06 -0.32 -0.04 1.22 0.88 1r3uA1 ILE 130 H -0.25 0.26 0.17 -0.55 8.25 7.89 1r3uA1 ILE 130 HA -0.30 0.15 0.75 -0.75 4.18 4.02 1r3uA1 ILE 130 HB -2.05 0.01 0.08 -0.04 1.89 -0.11 1r3uA1 ILE 130 HG12 -0.14 0.02 0.01 -0.04 1.49 1.33 1r3uA1 ILE 130 HG13 0.00 -0.05 -0.02 -0.04 1.21 1.10 1r3uA1 ILE 130 HG23 -0.18 0.02 0.16 -0.04 0.93 0.88 1r3uA1 ILE 130 HD13 -0.10 0.01 0.02 -0.04 0.88 0.77 1r3uA1 LEU 131 H -0.06 0.24 0.19 -0.55 8.37 8.19 1r3uA1 LEU 131 HA 0.07 0.26 1.03 -0.75 4.35 4.96 1r3uA1 LEU 131 HB2 -0.00 0.12 0.24 -0.04 1.64 1.96 1r3uA1 LEU 131 HB3 0.01 -0.04 0.03 -0.04 1.64 1.59 1r3uA1 LEU 131 HG -0.01 -0.01 -0.14 -0.04 1.64 1.44 1r3uA1 LEU 131 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1r3uA1 LEU 131 HD23 0.02 0.04 -0.06 -0.04 0.89 0.84 1r3uA1 ASP 132 H 0.04 0.39 0.25 -0.55 8.40 8.53 1r3uA1 ASP 132 HA 0.02 0.02 0.78 -0.75 4.63 4.69 1r3uA1 ASP 132 HB2 0.03 0.02 -0.16 -0.04 2.71 2.55 1r3uA1 ASP 132 HB3 0.03 0.09 -0.07 -0.04 2.70 2.71 1r3uA1 LYS 133 H 0.02 0.65 0.25 -0.55 8.42 8.78 1r3uA1 LYS 133 HA 0.02 0.31 1.05 -0.75 4.32 4.94 1r3uA1 LYS 133 HB2 0.01 -0.05 0.25 -0.04 1.87 2.03 1r3uA1 LYS 133 HB3 0.01 -0.12 0.13 -0.04 1.79 1.77 1r3uA1 LYS 133 HG2 0.01 0.21 -0.17 -0.04 1.46 1.47 1r3uA1 LYS 133 HG3 0.00 -0.08 -0.18 -0.04 1.46 1.15 1r3uA1 LYS 133 HD2 -0.00 -0.09 -0.04 -0.04 1.69 1.52 1r3uA1 LYS 133 HD3 0.00 -0.06 -0.04 -0.04 1.68 1.55 1r3uA1 LYS 133 HE2 -0.02 0.17 0.01 -0.04 2.99 3.12 1r3uA1 LYS 133 HE3 -0.03 -0.05 -0.05 -0.04 2.99 2.81 1r3uA1 PRO 134 HA 0.01 0.07 0.33 -0.51 4.44 4.34 1r3uA1 PRO 134 HB2 0.01 -0.01 0.04 -0.04 2.28 2.28 1r3uA1 PRO 134 HB3 0.01 0.07 0.04 -0.04 2.02 2.10 1r3uA1 PRO 134 HG2 0.02 0.04 0.04 -0.04 2.03 2.09 1r3uA1 PRO 134 HG3 0.02 0.04 -0.01 -0.04 2.03 2.04 1r3uA1 PRO 134 HD2 0.02 0.13 0.24 -0.04 3.68 4.02 1r3uA1 PRO 134 HD3 0.02 0.35 -0.29 -0.04 3.65 3.69 1r3uA1 GLU 135 H 0.01 0.06 -0.24 -0.55 8.60 7.88 1r3uA1 GLU 135 HA 0.01 0.06 0.36 -0.75 4.29 3.97 1r3uA1 GLU 135 HB2 0.01 -0.21 0.14 -0.04 2.09 1.99 1r3uA1 GLU 135 HB3 0.01 0.06 0.02 -0.04 1.99 2.05 1r3uA1 GLU 135 HG2 0.01 0.05 0.05 -0.04 2.34 2.42 1r3uA1 GLU 135 HG3 0.01 -0.01 0.07 -0.04 2.34 2.38 1r3uA1 ARG 136 H 0.01 -0.04 -0.09 -0.55 8.46 7.79 1r3uA1 ARG 136 HA 0.02 -0.03 0.23 -0.75 4.34 3.80 1r3uA1 ARG 136 HB2 0.01 0.33 0.09 -0.04 1.90 2.29 1r3uA1 ARG 136 HB3 0.02 -0.28 -0.36 -0.04 1.80 1.14 1r3uA1 ARG 136 HG2 0.01 -0.04 0.09 -0.04 1.67 1.69 1r3uA1 ARG 136 HG3 0.01 -0.07 0.05 -0.04 1.67 1.62 1r3uA1 ARG 136 HD2 0.01 0.00 0.00 -0.04 3.22 3.20 1r3uA1 ARG 136 HD3 0.02 -0.10 -0.00 -0.04 3.22 3.09 1r3uA1 ARG 137 H 0.02 0.19 -0.40 -0.55 8.46 7.71 1r3uA1 ARG 137 HA 0.02 -0.02 0.49 -0.75 4.34 4.07 1r3uA1 ARG 137 HB2 0.02 0.01 0.14 -0.04 1.90 2.03 1r3uA1 ARG 137 HB3 0.01 0.03 0.12 -0.04 1.80 1.92 1r3uA1 ARG 137 HG2 0.01 -0.05 0.05 -0.04 1.67 1.64 1r3uA1 ARG 137 HG3 0.02 -0.00 0.03 -0.04 1.67 1.67 1r3uA1 ARG 137 HD2 0.02 0.04 0.07 -0.04 3.22 3.32 1r3uA1 ARG 137 HD3 0.02 0.03 -0.06 -0.04 3.22 3.17 1r3uA1 GLU 138 H 0.02 0.50 0.50 -0.55 8.60 9.07 1r3uA1 GLU 138 HA 0.02 0.19 0.90 -0.75 4.29 4.64 1r3uA1 GLU 138 HB2 0.02 -0.16 0.08 -0.04 2.09 1.99 1r3uA1 GLU 138 HB3 0.02 -0.03 0.17 -0.04 1.99 2.11 1r3uA1 GLU 138 HG2 0.02 0.11 0.02 -0.04 2.34 2.45 1r3uA1 GLU 138 HG3 0.02 0.20 -0.02 -0.04 2.34 2.50 1r3uA1 ALA 139 H 0.02 0.18 0.28 -0.55 8.40 8.33 1r3uA1 ALA 139 HA 0.02 0.20 0.79 -0.75 4.34 4.59 1r3uA1 ALA 139 HB3 0.03 -0.01 -0.19 -0.04 1.41 1.20 1r3uA1 ASP 140 H 0.02 0.18 0.07 -0.55 8.40 8.12 1r3uA1 ASP 140 HA 0.01 0.13 0.61 -0.75 4.63 4.64 1r3uA1 ASP 140 HB2 0.01 0.01 0.08 -0.04 2.71 2.77 1r3uA1 ASP 140 HB3 0.02 -0.00 0.20 -0.04 2.70 2.87 1r3uA1 VAL 141 H 0.02 0.36 0.17 -0.55 8.24 8.24 1r3uA1 VAL 141 HA 0.02 0.18 0.84 -0.75 4.13 4.41 1r3uA1 VAL 141 HB 0.03 -0.01 -0.06 -0.04 2.12 2.03 1r3uA1 VAL 141 HG13 0.03 -0.01 -0.24 -0.04 0.97 0.71 1r3uA1 VAL 141 HG23 0.03 -0.01 -0.33 -0.04 0.95 0.60 1r3uA1 LYS 142 H 0.01 0.21 0.05 -0.55 8.42 8.14 1r3uA1 LYS 142 HA 0.00 0.17 0.82 -0.75 4.32 4.55 1r3uA1 LYS 142 HB2 -0.00 0.01 -0.01 -0.04 1.87 1.83 1r3uA1 LYS 142 HB3 -0.00 0.00 0.13 -0.04 1.79 1.88 1r3uA1 LYS 142 HG2 -0.02 0.02 -0.35 -0.04 1.46 1.06 1r3uA1 LYS 142 HG3 -0.02 0.02 -0.06 -0.04 1.46 1.36 1r3uA1 LYS 142 HD2 -0.03 0.02 -0.06 -0.04 1.69 1.58 1r3uA1 LYS 142 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 1r3uA1 LYS 142 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.89 1r3uA1 LYS 142 HE3 -0.04 0.00 -0.09 -0.04 2.99 2.82 1r3uA1 VAL 143 H 0.00 0.23 0.03 -0.55 8.24 7.95 1r3uA1 VAL 143 HA 0.04 0.05 0.58 -0.75 4.13 4.05 1r3uA1 VAL 143 HB 0.01 0.02 0.04 -0.04 2.12 2.16 1r3uA1 VAL 143 HG13 0.06 -0.04 -0.37 -0.04 0.97 0.58 1r3uA1 VAL 143 HG23 0.03 0.00 -0.17 -0.04 0.95 0.78 1r3uA1 ASP 144 H 0.03 0.18 0.28 -0.55 8.40 8.34 1r3uA1 ASP 144 HA -0.18 0.07 0.45 -0.75 4.63 4.22 1r3uA1 ASP 144 HB2 0.05 0.06 0.13 -0.04 2.71 2.90 1r3uA1 ASP 144 HB3 -0.38 0.03 0.07 -0.04 2.70 2.37 1r3uA1 TYR 145 H 0.13 0.32 -0.01 -0.55 8.29 8.17 1r3uA1 TYR 145 HA 0.03 0.16 0.74 -0.75 4.56 4.73 1r3uA1 TYR 145 HB2 0.08 -0.12 0.10 -0.04 3.06 3.08 1r3uA1 TYR 145 HB3 0.07 0.04 -0.01 -0.04 2.98 3.04 1r3uA1 TYR 145 HD2 0.06 -0.01 -0.14 -0.04 7.15 7.02 1r3uA1 TYR 145 HE2 0.12 -0.02 -0.16 -0.04 6.85 6.75 1r3uA1 CYS 146 H 0.06 0.26 0.10 -0.55 8.50 8.38 1r3uA1 CYS 146 HA 0.07 0.16 0.87 -0.75 4.58 4.92 1r3uA1 CYS 146 HB2 0.02 -0.02 -0.22 -0.04 2.97 2.71 1r3uA1 CYS 146 HB3 -0.00 0.04 -0.10 -0.04 2.97 2.86 1r3uA1 GLY 147 H -0.02 0.07 -0.11 -0.55 8.43 7.82 1r3uA1 GLY 147 HA2 -0.25 0.13 0.87 -0.51 4.01 4.24 1r3uA1 GLY 147 HA3 -0.14 0.07 0.49 -0.51 4.01 3.93 1r3uA1 PHE 148 H 0.13 0.49 0.29 -0.55 8.34 8.70 1r3uA1 PHE 148 HA -0.01 0.19 0.92 -0.75 4.62 4.97 1r3uA1 PHE 148 HB2 -0.03 -0.07 0.02 -0.04 3.15 3.03 1r3uA1 PHE 148 HB3 -0.02 0.06 0.04 -0.04 3.06 3.10 1r3uA1 PHE 148 HD2 -0.05 0.08 0.01 -0.04 7.28 7.29 1r3uA1 PHE 148 HE2 -0.05 -0.02 -0.01 -0.04 7.38 7.26 1r3uA1 PHE 148 HZ -0.04 0.14 -0.06 -0.04 7.32 7.31 1r3uA1 LYS 149 H 0.12 0.20 0.19 -0.55 8.42 8.37 1r3uA1 LYS 149 HA 0.05 0.27 0.87 -0.75 4.32 4.75 1r3uA1 LYS 149 HB2 0.04 -0.02 0.13 -0.04 1.87 1.99 1r3uA1 LYS 149 HB3 0.03 0.01 0.08 -0.04 1.79 1.87 1r3uA1 LYS 149 HG2 0.02 -0.04 -0.09 -0.04 1.46 1.31 1r3uA1 LYS 149 HG3 0.02 0.02 -0.00 -0.04 1.46 1.45 1r3uA1 LYS 149 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.64 1r3uA1 LYS 149 HD3 0.02 0.03 -0.09 -0.04 1.68 1.61 1r3uA1 LYS 149 HE2 0.00 0.02 -0.07 -0.04 2.99 2.90 1r3uA1 LYS 149 HE3 0.01 -0.00 -0.09 -0.04 2.99 2.86 1r3uA1 ILE 150 H 0.03 0.51 0.37 -0.55 8.25 8.62 1r3uA1 ILE 150 HA 0.03 0.22 0.93 -0.75 4.18 4.60 1r3uA1 ILE 150 HB -0.00 0.06 0.07 -0.04 1.89 1.98 1r3uA1 ILE 150 HG12 0.02 -0.05 -0.09 -0.04 1.49 1.33 1r3uA1 ILE 150 HG13 0.01 0.00 -0.18 -0.04 1.21 0.99 1r3uA1 ILE 150 HG23 0.01 -0.02 -0.32 -0.04 0.93 0.56 1r3uA1 ILE 150 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.72 1r3uA1 PRO 151 HA 0.01 0.05 0.55 -0.51 4.44 4.55 1r3uA1 PRO 151 HB2 0.01 0.04 -0.06 -0.04 2.28 2.23 1r3uA1 PRO 151 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 1r3uA1 PRO 151 HG2 0.01 -0.02 -0.01 -0.04 2.03 1.97 1r3uA1 PRO 151 HG3 0.00 0.07 0.03 -0.04 2.03 2.09 1r3uA1 PRO 151 HD2 0.00 0.09 0.22 -0.04 3.68 3.96 1r3uA1 PRO 151 HD3 0.01 0.17 0.15 -0.04 3.65 3.94 1r3uA1 ASP 152 H 0.01 0.13 0.11 -0.55 8.40 8.12 1r3uA1 ASP 152 HA 0.01 0.11 0.54 -0.75 4.63 4.53 1r3uA1 ASP 152 HB2 0.01 -0.05 0.14 -0.04 2.71 2.77 1r3uA1 ASP 152 HB3 0.02 0.02 0.23 -0.04 2.70 2.92 1r3uA1 LYS 153 H 0.01 0.50 0.23 -0.55 8.42 8.60 1r3uA1 LYS 153 HA 0.06 0.16 0.77 -0.75 4.32 4.55 1r3uA1 LYS 153 HB2 0.02 0.01 -0.17 -0.04 1.87 1.69 1r3uA1 LYS 153 HB3 0.03 -0.01 -0.19 -0.04 1.79 1.58 1r3uA1 LYS 153 HG2 0.08 -0.01 0.00 -0.04 1.46 1.49 1r3uA1 LYS 153 HG3 0.05 0.05 -0.04 -0.04 1.46 1.48 1r3uA1 LYS 153 HD2 0.03 -0.03 -0.11 -0.04 1.69 1.54 1r3uA1 LYS 153 HD3 0.03 0.03 -0.06 -0.04 1.68 1.63 1r3uA1 LYS 153 HE2 0.02 0.01 -0.12 -0.04 2.99 2.86 1r3uA1 LYS 153 HE3 0.01 -0.01 -0.13 -0.04 2.99 2.82 1r3uA1 PHE 154 H 0.15 0.17 0.08 -0.55 8.34 8.19 1r3uA1 PHE 154 HA -0.14 0.07 0.51 -0.75 4.62 4.31 1r3uA1 PHE 154 HB2 -0.46 0.00 0.14 -0.04 3.15 2.79 1r3uA1 PHE 154 HB3 -0.27 0.00 0.22 -0.04 3.06 2.97 1r3uA1 PHE 154 HD2 -0.30 -0.04 -0.05 -0.04 7.28 6.85 1r3uA1 PHE 154 HE2 -0.23 -0.03 -0.03 -0.04 7.38 7.04 1r3uA1 PHE 154 HZ 0.30 -0.07 0.03 -0.04 7.32 7.55 1r3uA1 VAL 155 H -0.22 0.24 0.29 -0.55 8.24 8.00 1r3uA1 VAL 155 HA -0.06 0.24 0.94 -0.75 4.13 4.50 1r3uA1 VAL 155 HB -0.05 0.03 0.01 -0.04 2.12 2.07 1r3uA1 VAL 155 HG13 -0.03 0.01 -0.23 -0.04 0.97 0.68 1r3uA1 VAL 155 HG23 -0.10 0.00 -0.02 -0.04 0.95 0.80 1r3uA1 VAL 156 H -0.05 0.61 0.36 -0.55 8.24 8.62 1r3uA1 VAL 156 HA -0.06 0.07 0.51 -0.75 4.13 3.89 1r3uA1 VAL 156 HB 0.09 0.01 -0.06 -0.04 2.12 2.11 1r3uA1 VAL 156 HG13 -0.02 0.01 -0.43 -0.04 0.97 0.48 1r3uA1 VAL 156 HG23 -0.19 -0.01 -0.20 -0.04 0.95 0.51 1r3uA1 GLY 157 H 0.04 0.48 -0.01 -0.55 8.43 8.39 1r3uA1 GLY 157 HA2 -0.01 0.18 0.51 -0.51 4.01 4.17 1r3uA1 GLY 157 HA3 -0.06 0.34 0.95 -0.51 4.01 4.72 1r3uA1 TYR 158 H 0.05 0.47 0.19 -0.55 8.29 8.45 1r3uA1 TYR 158 HA -0.02 0.08 0.34 -0.75 4.56 4.21 1r3uA1 TYR 158 HB2 -0.04 0.02 -0.33 -0.04 3.06 2.67 1r3uA1 TYR 158 HB3 -0.03 0.06 0.02 -0.04 2.98 2.99 1r3uA1 TYR 158 HD2 -0.02 0.03 0.01 -0.04 7.15 7.13 1r3uA1 TYR 158 HE2 0.07 -0.00 -0.05 -0.04 6.85 6.83 1r3uA1 GLY 159 H -0.02 0.46 0.02 -0.55 8.43 8.34 1r3uA1 GLY 159 HA2 -0.06 -0.11 0.37 -0.51 4.01 3.70 1r3uA1 GLY 159 HA3 -0.08 0.30 0.95 -0.51 4.01 4.67 1r3uA1 LEU 160 H 0.01 0.46 -0.37 -0.55 8.37 7.92 1r3uA1 LEU 160 HA -0.01 -0.06 0.44 -0.75 4.35 3.96 1r3uA1 LEU 160 HB2 -0.01 0.17 -0.05 -0.04 1.64 1.70 1r3uA1 LEU 160 HB3 -0.06 0.13 -0.02 -0.04 1.64 1.66 1r3uA1 LEU 160 HG -0.04 -0.08 -0.01 -0.04 1.64 1.47 1r3uA1 LEU 160 HD13 0.01 0.01 -0.11 -0.04 0.93 0.80 1r3uA1 LEU 160 HD23 -0.06 0.03 -0.15 -0.04 0.89 0.67 1r3uA1 ASP 161 H 0.00 0.10 0.20 -0.55 8.40 8.16 1r3uA1 ASP 161 HA 0.14 0.32 0.88 -0.75 4.63 5.22 1r3uA1 ASP 161 HB2 0.05 -0.06 -0.09 -0.04 2.71 2.58 1r3uA1 ASP 161 HB3 0.02 0.10 -0.24 -0.04 2.70 2.53 1r3uA1 TYR 162 H 0.21 0.32 0.06 -0.55 8.29 8.34 1r3uA1 TYR 162 HA 0.17 0.08 0.55 -0.75 4.56 4.61 1r3uA1 TYR 162 HB2 0.33 0.13 -0.07 -0.04 3.06 3.41 1r3uA1 TYR 162 HB3 0.44 -0.01 0.03 -0.04 2.98 3.39 1r3uA1 TYR 162 HD2 0.46 -0.02 -0.01 -0.04 7.15 7.55 1r3uA1 TYR 162 HE2 0.11 0.04 0.00 -0.04 6.85 6.96 1r3uA1 ALA 163 H -0.23 0.18 0.13 -0.55 8.40 7.93 1r3uA1 ALA 163 HA -0.19 0.06 0.35 -0.75 4.34 3.81 1r3uA1 ALA 163 HB3 -0.31 0.09 0.11 -0.04 1.41 1.26 1r3uA1 GLU 164 H -0.04 0.01 -0.16 -0.55 8.60 7.86 1r3uA1 GLU 164 HA -0.03 -0.02 0.26 -0.75 4.29 3.75 1r3uA1 GLU 164 HB2 -0.06 0.32 0.20 -0.04 2.09 2.51 1r3uA1 GLU 164 HB3 -0.05 -0.02 0.17 -0.04 1.99 2.05 1r3uA1 GLU 164 HG2 -0.05 -0.10 -0.37 -0.04 2.34 1.78 1r3uA1 GLU 164 HG3 -0.04 0.06 -0.07 -0.04 2.34 2.25 1r3uA1 LYS 165 H -0.02 0.33 -0.62 -0.55 8.42 7.57 1r3uA1 LYS 165 HA -0.17 0.17 0.92 -0.75 4.32 4.49 1r3uA1 LYS 165 HB2 -0.27 0.19 0.07 -0.04 1.87 1.81 1r3uA1 LYS 165 HB3 -0.79 -0.09 0.10 -0.04 1.79 0.98 1r3uA1 LYS 165 HG2 -0.11 0.16 -0.13 -0.04 1.46 1.34 1r3uA1 LYS 165 HG3 -0.14 0.03 0.02 -0.04 1.46 1.33 1r3uA1 LYS 165 HD2 -0.21 -0.05 0.04 -0.04 1.69 1.43 1r3uA1 LYS 165 HD3 -0.15 0.01 -0.04 -0.04 1.68 1.46 1r3uA1 LYS 165 HE2 -0.07 0.04 -0.02 -0.04 2.99 2.89 1r3uA1 LYS 165 HE3 -0.07 0.02 0.01 -0.04 2.99 2.91 1r3uA1 TYR 166 H -0.34 0.18 0.16 -0.55 8.29 7.74 1r3uA1 TYR 166 HA -0.01 0.01 0.33 -0.75 4.56 4.14 1r3uA1 TYR 166 HB2 0.04 0.22 0.15 -0.04 3.06 3.43 1r3uA1 TYR 166 HB3 -0.00 -0.02 0.08 -0.04 2.98 3.00 1r3uA1 TYR 166 HD2 0.10 0.02 -0.15 -0.04 7.15 7.09 1r3uA1 TYR 166 HE2 0.17 0.05 -0.02 -0.04 6.85 7.01 1r3uA1 ARG 167 H -0.00 0.14 -0.45 -0.55 8.46 7.59 1r3uA1 ARG 167 HA 0.02 0.22 0.16 -0.75 4.34 3.98 1r3uA1 ARG 167 HB2 -0.03 -0.01 -0.02 -0.04 1.90 1.80 1r3uA1 ARG 167 HB3 -0.03 -0.03 -0.03 -0.04 1.80 1.67 1r3uA1 ARG 167 HG2 -0.00 0.37 -0.27 -0.04 1.67 1.73 1r3uA1 ARG 167 HG3 -0.00 -0.06 -0.30 -0.04 1.67 1.27 1r3uA1 ARG 167 HD2 -0.03 0.03 -0.05 -0.04 3.22 3.13 1r3uA1 ARG 167 HD3 -0.03 -0.02 -0.07 -0.04 3.22 3.06 1r3uA1 ASN 168 H -0.02 -0.00 -0.31 -0.55 8.53 7.65 1r3uA1 ASN 168 HA -0.02 0.20 0.55 -0.75 4.76 4.74 1r3uA1 ASN 168 HB2 -0.02 0.06 0.11 -0.04 2.88 3.00 1r3uA1 ASN 168 HB3 -0.03 -0.00 0.02 -0.04 2.79 2.74 1r3uA1 ASN 168 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.94 1r3uA1 ASN 168 HD22 -0.01 0.05 -0.01 -0.04 7.74 7.72 1r3uA1 LEU 169 H -0.04 0.33 -0.37 -0.55 8.37 7.74 1r3uA1 LEU 169 HA -0.20 0.10 0.51 -0.75 4.35 4.01 1r3uA1 LEU 169 HB2 -0.22 0.04 0.22 -0.04 1.64 1.64 1r3uA1 LEU 169 HB3 -0.88 -0.02 0.07 -0.04 1.64 0.76 1r3uA1 LEU 169 HG 0.05 -0.12 0.04 -0.04 1.64 1.56 1r3uA1 LEU 169 HD13 -0.10 0.02 -0.11 -0.04 0.93 0.70 1r3uA1 LEU 169 HD23 -0.12 -0.00 -0.10 -0.04 0.89 0.62 1r3uA1 PRO 170 HA 0.06 0.15 0.53 -0.51 4.44 4.67 1r3uA1 PRO 170 HB2 0.07 -0.04 0.12 -0.04 2.28 2.39 1r3uA1 PRO 170 HB3 0.04 0.07 0.13 -0.04 2.02 2.22 1r3uA1 PRO 170 HG2 0.21 -0.03 0.00 -0.04 2.03 2.17 1r3uA1 PRO 170 HG3 0.10 0.05 0.08 -0.04 2.03 2.21 1r3uA1 PRO 170 HD2 -0.34 0.03 0.23 -0.04 3.68 3.55 1r3uA1 PRO 170 HD3 -0.06 0.24 0.25 -0.04 3.65 4.04 1r3uA1 PHE 171 H -0.66 0.07 -0.37 -0.55 8.34 6.82 1r3uA1 PHE 171 HA -0.10 0.21 0.66 -0.75 4.62 4.64 1r3uA1 PHE 171 HB2 -0.07 0.29 0.12 -0.04 3.15 3.45 1r3uA1 PHE 171 HB3 -0.05 -0.16 -0.13 -0.04 3.06 2.69 1r3uA1 PHE 171 HD2 -0.02 0.00 -0.41 -0.04 7.28 6.82 1r3uA1 PHE 171 HE2 0.00 0.01 -0.09 -0.04 7.38 7.26 1r3uA1 PHE 171 HZ 0.02 0.02 -0.06 -0.04 7.32 7.26 1r3uA1 ILE 172 H 0.12 0.51 0.17 -0.55 8.25 8.50 1r3uA1 ILE 172 HA 0.04 0.39 0.90 -0.75 4.18 4.76 1r3uA1 ILE 172 HB -0.08 -0.18 0.21 -0.04 1.89 1.81 1r3uA1 ILE 172 HG12 -0.09 -0.05 -0.18 -0.04 1.49 1.13 1r3uA1 ILE 172 HG13 -0.12 -0.01 -0.08 -0.04 1.21 0.96 1r3uA1 ILE 172 HG23 -0.03 0.00 -0.13 -0.04 0.93 0.73 1r3uA1 ILE 172 HD13 0.04 0.02 -0.24 -0.04 0.88 0.66 1r3uA1 GLY 173 H 0.10 0.54 0.28 -0.55 8.43 8.81 1r3uA1 GLY 173 HA2 0.08 0.04 1.15 -0.51 4.01 4.77 1r3uA1 GLY 173 HA3 0.22 0.03 0.35 -0.51 4.01 4.11 1r3uA1 VAL 174 H 0.03 0.51 0.29 -0.55 8.24 8.52 1r3uA1 VAL 174 HA 0.04 0.27 0.86 -0.75 4.13 4.54 1r3uA1 VAL 174 HB 0.03 -0.07 0.05 -0.04 2.12 2.08 1r3uA1 VAL 174 HG13 0.10 0.06 -0.14 -0.04 0.97 0.94 1r3uA1 VAL 174 HG23 0.02 -0.01 -0.22 -0.04 0.95 0.69 1r3uA1 LEU 175 H 0.12 0.45 0.19 -0.55 8.37 8.58 1r3uA1 LEU 175 HA -0.04 0.09 0.56 -0.75 4.35 4.21 1r3uA1 LEU 175 HB2 0.26 0.06 0.05 -0.04 1.64 1.97 1r3uA1 LEU 175 HB3 0.11 0.05 -0.14 -0.04 1.64 1.62 1r3uA1 LEU 175 HG -0.32 -0.04 -0.14 -0.04 1.64 1.10 1r3uA1 LEU 175 HD13 -0.01 -0.00 -0.13 -0.04 0.93 0.74 1r3uA1 LEU 175 HD23 -0.38 0.03 -0.07 -0.04 0.89 0.43 1r3uA1 LYS 176 H -0.04 0.42 0.26 -0.55 8.42 8.51 1r3uA1 LYS 176 HA -0.06 0.13 0.49 -0.75 4.32 4.13 1r3uA1 LYS 176 HB2 -0.07 -0.02 0.18 -0.04 1.87 1.91 1r3uA1 LYS 176 HB3 -0.09 -0.05 0.06 -0.04 1.79 1.67 1r3uA1 LYS 176 HG2 -0.03 0.00 0.01 -0.04 1.46 1.39 1r3uA1 LYS 176 HG3 -0.02 0.13 -0.07 -0.04 1.46 1.45 1r3uA1 LYS 176 HD2 -0.02 -0.05 0.01 -0.04 1.69 1.59 1r3uA1 LYS 176 HD3 -0.03 -0.05 -0.01 -0.04 1.68 1.55 1r3uA1 LYS 176 HE2 -0.01 -0.05 -0.06 -0.04 2.99 2.83 1r3uA1 LYS 176 HE3 -0.00 0.09 -0.37 -0.04 2.99 2.67 1r3uA1 PRO 177 HA -1.54 0.03 0.38 -0.51 4.44 2.80 1r3uA1 PRO 177 HB2 -0.22 0.03 0.05 -0.04 2.28 2.10 1r3uA1 PRO 177 HB3 -0.33 0.03 0.16 -0.04 2.02 1.84 1r3uA1 PRO 177 HG2 -0.06 0.03 0.10 -0.04 2.03 2.05 1r3uA1 PRO 177 HG3 -0.03 0.04 0.12 -0.04 2.03 2.11 1r3uA1 PRO 177 HD2 -0.11 0.09 0.21 -0.04 3.68 3.83 1r3uA1 PRO 177 HD3 -0.05 0.25 0.29 -0.04 3.65 4.10 1r3uA1 GLU 178 H -0.23 0.02 -0.93 -0.55 8.60 6.91 1r3uA1 GLU 178 HA -0.17 0.18 0.63 -0.75 4.29 4.17 1r3uA1 GLU 178 HB2 -0.09 0.00 -0.04 -0.04 2.09 1.92 1r3uA1 GLU 178 HB3 -0.07 0.01 0.09 -0.04 1.99 1.98 1r3uA1 GLU 178 HG2 -0.08 0.03 -0.03 -0.04 2.34 2.22 1r3uA1 GLU 178 HG3 -0.12 -0.09 -0.13 -0.04 2.34 1.96 1r3uA1 LEU 179 H -0.32 0.52 -0.07 -0.55 8.37 7.96 1r3uA1 LEU 179 HA -0.03 0.18 0.84 -0.75 4.35 4.59 1r3uA1 LEU 179 HB2 -0.09 0.09 0.04 -0.04 1.64 1.63 1r3uA1 LEU 179 HB3 0.04 -0.06 0.06 -0.04 1.64 1.64 1r3uA1 LEU 179 HG -0.03 -0.04 -0.11 -0.04 1.64 1.42 1r3uA1 LEU 179 HD13 0.06 -0.02 0.04 -0.04 0.93 0.97 1r3uA1 LEU 179 HD23 0.07 0.02 -0.00 -0.04 0.89 0.93 1r3uA1 TYR 180 H -0.54 0.22 -0.32 -0.55 8.29 7.10 1r3uA1 TYR 180 HA -0.11 0.21 0.56 -0.75 4.56 4.47 1r3uA1 TYR 180 HB2 -0.63 -0.01 0.02 -0.04 3.06 2.40 1r3uA1 TYR 180 HB3 -1.00 0.03 -0.26 -0.04 2.98 1.71 1r3uA1 TYR 180 HD2 -0.42 -0.00 -0.10 -0.04 7.15 6.58 1r3uA1 TYR 180 HE2 -0.13 0.11 -0.06 -0.04 6.85 6.73