============================================================================= 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. HIS 18 0.900 23.201 17.081 20.637 -99.200 -91.000 PHE 19 1.000 27.168 11.507 15.957 -99.200 -91.000 HIS 41 0.900 14.175 -0.759 18.000 -99.200 -91.000 PHE 43 1.000 22.764 5.442 16.517 -99.200 -91.000 HIS 44 0.900 23.648 -0.904 12.085 -99.200 -91.000 HIS 46 0.900 22.975 2.139 6.953 -99.200 -91.000 PHE 48 1.000 26.730 6.495 -1.143 -99.200 -91.000 HIS 61 0.900 25.747 -1.281 8.547 -99.200 -91.000 PHE 62 1.000 32.961 5.829 6.659 -99.200 -91.000 HIS 69 0.900 26.874 -5.459 11.102 -99.200 -91.000 HIS 78 0.900 30.204 -3.457 7.800 -99.200 -91.000 PHE 94 1.000 21.772 6.528 21.606 -99.200 -91.000 HIS 117 0.900 19.296 -0.541 10.375 -99.200 -91.000 TYR 148 0.840 32.063 20.199 10.211 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xsoB1 VAL 2 HA 0.07 -0.09 0.29 -0.75 4.13 3.65 1xsoB1 VAL 2 HB 0.08 -0.05 0.09 -0.04 2.12 2.20 1xsoB1 VAL 2 HG13 0.08 -0.01 -0.04 -0.04 0.97 0.96 1xsoB1 VAL 2 HG23 0.20 0.02 -0.03 -0.04 0.95 1.09 1xsoB1 LYS 3 H 0.12 0.17 0.26 -0.55 8.42 8.42 1xsoB1 LYS 3 HA 0.13 0.27 1.12 -0.75 4.32 5.08 1xsoB1 LYS 3 HB2 0.10 0.07 0.11 -0.04 1.87 2.11 1xsoB1 LYS 3 HB3 0.12 0.04 0.10 -0.04 1.79 2.02 1xsoB1 LYS 3 HG2 0.08 0.04 0.07 -0.04 1.46 1.61 1xsoB1 LYS 3 HG3 0.07 -0.07 -0.21 -0.04 1.46 1.20 1xsoB1 LYS 3 HD2 0.06 0.20 -0.07 -0.04 1.69 1.85 1xsoB1 LYS 3 HD3 0.05 -0.03 -0.03 -0.04 1.68 1.63 1xsoB1 LYS 3 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.91 1xsoB1 LYS 3 HE3 0.04 -0.03 -0.04 -0.04 2.99 2.92 1xsoB1 ALA 4 H 0.19 0.68 0.44 -0.55 8.40 9.16 1xsoB1 ALA 4 HA 0.08 0.16 0.93 -0.75 4.34 4.75 1xsoB1 ALA 4 HB3 -0.06 -0.02 -0.07 -0.04 1.41 1.22 1xsoB1 VAL 5 H 0.06 0.62 0.40 -0.55 8.24 8.76 1xsoB1 VAL 5 HA 0.10 0.26 0.95 -0.75 4.13 4.68 1xsoB1 VAL 5 HB 0.04 0.01 -0.22 -0.04 2.12 1.91 1xsoB1 VAL 5 HG13 0.02 0.00 -0.18 -0.04 0.97 0.78 1xsoB1 VAL 5 HG23 -0.32 -0.01 -0.03 -0.04 0.95 0.55 1xsoB1 CYS 6 H 0.01 0.58 0.37 -0.55 8.50 8.91 1xsoB1 CYS 6 HA 0.02 0.16 0.54 -0.75 4.58 4.55 1xsoB1 CYS 6 HB2 0.05 -0.00 -0.25 -0.04 2.97 2.72 1xsoB1 CYS 6 HB3 0.08 0.02 -0.24 -0.04 2.97 2.80 1xsoB1 VAL 7 H 0.01 0.22 0.16 -0.55 8.24 8.08 1xsoB1 VAL 7 HA -0.01 0.21 1.00 -0.75 4.13 4.58 1xsoB1 VAL 7 HB -0.00 -0.04 0.19 -0.04 2.12 2.24 1xsoB1 VAL 7 HG13 -0.00 0.02 -0.07 -0.04 0.97 0.88 1xsoB1 VAL 7 HG23 -0.01 -0.01 -0.01 -0.04 0.95 0.88 1xsoB1 LEU 8 H 0.01 0.73 0.23 -0.55 8.37 8.80 1xsoB1 LEU 8 HA 0.02 0.17 0.30 -0.75 4.35 4.09 1xsoB1 LEU 8 HB2 0.03 -0.11 -0.00 -0.04 1.64 1.51 1xsoB1 LEU 8 HB3 0.03 0.00 -0.29 -0.04 1.64 1.34 1xsoB1 LEU 8 HG 0.08 0.00 -0.37 -0.04 1.64 1.31 1xsoB1 LEU 8 HD13 0.16 -0.01 -0.33 -0.04 0.93 0.70 1xsoB1 LEU 8 HD23 0.11 -0.00 -0.37 -0.04 0.89 0.58 1xsoB1 ALA 9 H 0.00 0.60 0.44 -0.55 8.40 8.89 1xsoB1 ALA 9 HA -0.00 0.23 0.83 -0.75 4.34 4.64 1xsoB1 ALA 9 HB3 -0.00 0.02 0.08 -0.04 1.41 1.46 1xsoB1 GLY 10 H -0.01 0.32 0.27 -0.55 8.43 8.47 1xsoB1 GLY 10 HA2 -0.01 0.05 0.77 -0.51 4.01 4.31 1xsoB1 GLY 10 HA3 -0.01 0.29 0.56 -0.51 4.01 4.34 1xsoB1 SER 11 H -0.01 0.19 0.22 -0.55 8.46 8.32 1xsoB1 SER 11 HA -0.00 0.20 0.80 -0.75 4.49 4.74 1xsoB1 SER 11 HB2 -0.00 0.01 0.20 -0.04 3.95 4.12 1xsoB1 SER 11 HB3 -0.00 -0.04 0.11 -0.04 3.93 3.96 1xsoB1 GLY 12 H -0.00 0.05 -0.19 -0.55 8.43 7.74 1xsoB1 GLY 12 HA2 -0.00 0.23 0.86 -0.51 4.01 4.59 1xsoB1 GLY 12 HA3 -0.00 -0.06 0.38 -0.51 4.01 3.82 1xsoB1 ASP 13 H -0.00 0.13 0.14 -0.55 8.40 8.12 1xsoB1 ASP 13 HA -0.00 0.22 0.64 -0.75 4.63 4.73 1xsoB1 ASP 13 HB2 -0.00 0.01 0.11 -0.04 2.71 2.79 1xsoB1 ASP 13 HB3 -0.00 0.01 0.16 -0.04 2.70 2.82 1xsoB1 VAL 14 H -0.01 -0.03 -0.25 -0.55 8.24 7.40 1xsoB1 VAL 14 HA -0.02 0.37 0.78 -0.75 4.13 4.51 1xsoB1 VAL 14 HB -0.02 -0.02 -0.12 -0.04 2.12 1.92 1xsoB1 VAL 14 HG13 -0.04 0.01 -0.31 -0.04 0.97 0.59 1xsoB1 VAL 14 HG23 -0.03 -0.02 -0.13 -0.04 0.95 0.73 1xsoB1 LYS 15 H -0.01 0.51 0.36 -0.55 8.42 8.73 1xsoB1 LYS 15 HA -0.00 0.22 0.67 -0.75 4.32 4.45 1xsoB1 LYS 15 HB2 -0.00 0.04 0.15 -0.04 1.87 2.01 1xsoB1 LYS 15 HB3 -0.00 0.05 -0.20 -0.04 1.79 1.59 1xsoB1 LYS 15 HG2 -0.01 0.06 -0.04 -0.04 1.46 1.44 1xsoB1 LYS 15 HG3 -0.01 -0.06 -0.15 -0.04 1.46 1.20 1xsoB1 LYS 15 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.62 1xsoB1 LYS 15 HD3 -0.00 0.02 -0.07 -0.04 1.68 1.58 1xsoB1 LYS 15 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.88 1xsoB1 LYS 15 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 1xsoB1 GLY 16 H 0.00 0.55 0.38 -0.55 8.43 8.81 1xsoB1 GLY 16 HA2 -0.01 0.05 0.53 -0.51 4.01 4.08 1xsoB1 GLY 16 HA3 0.01 0.12 0.66 -0.51 4.01 4.28 1xsoB1 VAL 17 H -0.03 0.54 0.41 -0.55 8.24 8.61 1xsoB1 VAL 17 HA -0.05 0.25 1.09 -0.75 4.13 4.67 1xsoB1 VAL 17 HB -0.03 -0.04 0.13 -0.04 2.12 2.14 1xsoB1 VAL 17 HG13 -0.22 0.01 -0.07 -0.04 0.97 0.65 1xsoB1 VAL 17 HG23 -0.02 -0.02 -0.12 -0.04 0.95 0.75 1xsoB1 VAL 18 H -0.11 0.60 0.36 -0.55 8.24 8.55 1xsoB1 VAL 18 HA -0.21 0.22 1.09 -0.75 4.13 4.48 1xsoB1 VAL 18 HB 0.07 -0.04 -0.01 -0.04 2.12 2.09 1xsoB1 VAL 18 HG13 -0.35 0.01 -0.29 -0.04 0.97 0.30 1xsoB1 VAL 18 HG23 0.15 -0.02 -0.32 -0.04 0.95 0.71 1xsoB1 HIS 19 H -0.16 0.80 0.42 -0.55 8.41 8.93 1xsoB1 HIS 19 HA -0.01 0.21 1.08 -0.75 4.63 5.15 1xsoB1 HIS 19 HB2 -0.12 -0.02 0.17 -0.04 3.26 3.25 1xsoB1 HIS 19 HB3 -0.03 0.06 0.08 -0.04 3.20 3.27 1xsoB1 HIS 19 HD2 -0.11 0.05 -0.06 -0.04 6.97 6.80 1xsoB1 HIS 19 HE1 -0.00 -0.01 -0.05 -0.04 7.75 7.64 1xsoB1 PHE 20 H 0.28 0.75 0.39 -0.55 8.34 9.20 1xsoB1 PHE 20 HA 0.08 0.38 1.10 -0.75 4.62 5.42 1xsoB1 PHE 20 HB2 0.04 -0.11 -0.02 -0.04 3.15 3.02 1xsoB1 PHE 20 HB3 0.05 0.03 -0.09 -0.04 3.06 3.01 1xsoB1 PHE 20 HD2 0.05 0.04 -0.34 -0.04 7.28 6.99 1xsoB1 PHE 20 HE2 0.09 -0.00 -0.26 -0.04 7.38 7.16 1xsoB1 PHE 20 HZ 0.12 -0.02 -0.22 -0.04 7.32 7.15 1xsoB1 GLU 21 H 0.15 0.56 0.36 -0.55 8.60 9.12 1xsoB1 GLU 21 HA 0.12 0.31 0.91 -0.75 4.29 4.88 1xsoB1 GLU 21 HB2 0.07 -0.00 -0.11 -0.04 2.09 2.01 1xsoB1 GLU 21 HB3 0.05 -0.09 0.06 -0.04 1.99 1.98 1xsoB1 GLU 21 HG2 0.05 -0.05 -0.20 -0.04 2.34 2.10 1xsoB1 GLU 21 HG3 0.06 0.17 0.05 -0.04 2.34 2.59 1xsoB1 GLN 22 H 0.08 0.81 0.30 -0.55 8.47 9.11 1xsoB1 GLN 22 HA 0.06 0.14 0.86 -0.75 4.36 4.67 1xsoB1 GLN 22 HB2 0.08 -0.09 -0.26 -0.04 2.15 1.85 1xsoB1 GLN 22 HB3 0.07 0.00 -0.01 -0.04 2.02 2.04 1xsoB1 GLN 22 HG2 0.05 0.09 -0.42 -0.04 2.40 2.08 1xsoB1 GLN 22 HG3 0.05 0.20 -0.24 -0.04 2.39 2.37 1xsoB1 GLN 22 HE21 0.04 -0.14 -0.04 -0.04 6.97 6.80 1xsoB1 GLN 22 HE22 0.04 0.49 -0.20 -0.04 7.69 7.99 1xsoB1 GLN 23 H 0.04 0.20 0.10 -0.55 8.47 8.27 1xsoB1 GLN 23 HA 0.03 0.22 0.95 -0.75 4.36 4.81 1xsoB1 GLN 23 HB2 0.02 -0.05 -0.02 -0.04 2.15 2.06 1xsoB1 GLN 23 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 1xsoB1 GLN 23 HG2 0.03 -0.03 -0.10 -0.04 2.40 2.26 1xsoB1 GLN 23 HG3 0.03 -0.00 0.04 -0.04 2.39 2.41 1xsoB1 GLN 23 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 1xsoB1 GLN 23 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.62 1xsoB1 ASP 24 H 0.03 0.15 0.14 -0.55 8.40 8.17 1xsoB1 ASP 24 HA 0.02 0.04 0.30 -0.75 4.63 4.24 1xsoB1 ASP 24 HB2 0.02 0.02 0.15 -0.04 2.71 2.86 1xsoB1 ASP 24 HB3 0.02 0.01 0.12 -0.04 2.70 2.81 1xsoB1 GLU 25 H 0.02 0.08 0.09 -0.55 8.60 8.25 1xsoB1 GLU 25 HA 0.03 0.27 0.98 -0.75 4.29 4.82 1xsoB1 GLU 25 HB2 0.02 -0.03 0.15 -0.04 2.09 2.19 1xsoB1 GLU 25 HB3 0.02 0.04 0.17 -0.04 1.99 2.18 1xsoB1 GLU 25 HG2 0.02 -0.14 -0.23 -0.04 2.34 1.96 1xsoB1 GLU 25 HG3 0.02 -0.02 -0.00 -0.04 2.34 2.30 1xsoB1 GLY 25 H 0.03 0.52 -0.28 -0.55 8.43 8.15 1xsoB1 GLY 25 HA2 0.03 0.05 0.52 -0.51 4.01 4.10 1xsoB1 GLY 25 HA3 0.03 -0.02 0.35 -0.51 4.01 3.86 1xsoB1 ALA 26 H 0.03 -0.00 0.13 -0.55 8.40 8.01 1xsoB1 ALA 26 HA 0.05 0.19 0.47 -0.75 4.34 4.29 1xsoB1 ALA 26 HB3 0.04 -0.04 -0.03 -0.04 1.41 1.34 1xsoB1 VAL 27 H 0.08 0.59 0.34 -0.55 8.24 8.69 1xsoB1 VAL 27 HA 0.09 0.25 0.81 -0.75 4.13 4.53 1xsoB1 VAL 27 HB 0.14 -0.08 0.08 -0.04 2.12 2.21 1xsoB1 VAL 27 HG13 0.24 -0.01 -0.26 -0.04 0.97 0.89 1xsoB1 VAL 27 HG23 0.08 0.02 -0.19 -0.04 0.95 0.82 1xsoB1 SER 28 H 0.08 0.60 0.38 -0.55 8.46 8.98 1xsoB1 SER 28 HA 0.06 0.20 0.90 -0.75 4.49 4.89 1xsoB1 SER 28 HB2 0.04 0.00 0.21 -0.04 3.95 4.16 1xsoB1 SER 28 HB3 0.02 0.00 -0.01 -0.04 3.93 3.89 1xsoB1 VAL 29 H 0.04 0.79 0.35 -0.55 8.24 8.88 1xsoB1 VAL 29 HA -0.19 0.34 1.05 -0.75 4.13 4.58 1xsoB1 VAL 29 HB 0.13 -0.10 0.07 -0.04 2.12 2.18 1xsoB1 VAL 29 HG13 -0.07 -0.01 -0.22 -0.04 0.97 0.63 1xsoB1 VAL 29 HG23 0.24 0.02 -0.29 -0.04 0.95 0.87 1xsoB1 GLU 30 H -0.23 0.72 0.32 -0.55 8.60 8.86 1xsoB1 GLU 30 HA -0.33 0.32 1.16 -0.75 4.29 4.68 1xsoB1 GLU 30 HB2 -0.12 -0.03 -0.04 -0.04 2.09 1.86 1xsoB1 GLU 30 HB3 -0.12 -0.03 0.15 -0.04 1.99 1.95 1xsoB1 GLU 30 HG2 -0.15 -0.05 -0.07 -0.04 2.34 2.03 1xsoB1 GLU 30 HG3 -0.20 0.13 0.11 -0.04 2.34 2.34 1xsoB1 GLY 31 H -1.07 0.53 0.38 -0.55 8.43 7.72 1xsoB1 GLY 31 HA2 -0.32 0.23 0.95 -0.51 4.01 4.36 1xsoB1 GLY 31 HA3 -0.73 -0.02 0.40 -0.51 4.01 3.15 1xsoB1 LYS 32 H -0.17 0.57 0.37 -0.55 8.42 8.64 1xsoB1 LYS 32 HA -0.09 0.31 0.95 -0.75 4.32 4.74 1xsoB1 LYS 32 HB2 -0.10 0.01 -0.04 -0.04 1.87 1.70 1xsoB1 LYS 32 HB3 -0.06 -0.05 0.19 -0.04 1.79 1.83 1xsoB1 LYS 32 HG2 -0.03 -0.01 -0.20 -0.04 1.46 1.18 1xsoB1 LYS 32 HG3 -0.04 0.02 -0.00 -0.04 1.46 1.40 1xsoB1 LYS 32 HD2 -0.03 -0.00 -0.03 -0.04 1.69 1.59 1xsoB1 LYS 32 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 1xsoB1 LYS 32 HE2 -0.02 0.01 -0.09 -0.04 2.99 2.85 1xsoB1 LYS 32 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.89 1xsoB1 ILE 33 H 0.03 0.65 0.31 -0.55 8.25 8.69 1xsoB1 ILE 33 HA 0.00 0.22 1.06 -0.75 4.18 4.71 1xsoB1 ILE 33 HB 0.02 -0.06 0.04 -0.04 1.89 1.86 1xsoB1 ILE 33 HG12 0.07 0.01 -0.30 -0.04 1.49 1.22 1xsoB1 ILE 33 HG13 0.14 -0.09 -0.45 -0.04 1.21 0.77 1xsoB1 ILE 33 HG23 -0.01 0.01 -0.23 -0.04 0.93 0.66 1xsoB1 ILE 33 HD13 0.04 -0.00 -0.22 -0.04 0.88 0.65 1xsoB1 GLU 34 H -0.01 0.77 0.44 -0.55 8.60 9.25 1xsoB1 GLU 34 HA -0.02 0.24 1.14 -0.75 4.29 4.91 1xsoB1 GLU 34 HB2 -0.01 0.04 0.13 -0.04 2.09 2.20 1xsoB1 GLU 34 HB3 -0.01 -0.03 0.15 -0.04 1.99 2.06 1xsoB1 GLU 34 HG2 -0.01 0.00 -0.05 -0.04 2.34 2.24 1xsoB1 GLU 34 HG3 -0.01 -0.07 -0.17 -0.04 2.34 2.05 1xsoB1 GLY 35 H -0.02 0.30 0.27 -0.55 8.43 8.44 1xsoB1 GLY 35 HA2 -0.01 -0.02 0.27 -0.51 4.01 3.74 1xsoB1 GLY 35 HA3 -0.02 0.15 0.46 -0.51 4.01 4.10 1xsoB1 LEU 36 H -0.05 0.45 0.00 -0.55 8.37 8.23 1xsoB1 LEU 36 HA -0.11 0.11 0.41 -0.75 4.35 4.01 1xsoB1 LEU 36 HB2 -0.10 -0.08 -0.31 -0.04 1.64 1.11 1xsoB1 LEU 36 HB3 -0.37 0.18 -0.26 -0.04 1.64 1.15 1xsoB1 LEU 36 HG -0.14 -0.02 -0.44 -0.04 1.64 0.99 1xsoB1 LEU 36 HD13 -0.18 -0.00 -0.25 -0.04 0.93 0.46 1xsoB1 LEU 36 HD23 -0.48 0.02 -0.24 -0.04 0.89 0.15 1xsoB1 THR 37 H 0.06 0.15 0.09 -0.55 8.28 8.03 1xsoB1 THR 37 HA 0.06 0.01 0.50 -0.75 4.39 4.20 1xsoB1 THR 37 HB 0.08 0.01 0.05 -0.04 4.32 4.42 1xsoB1 THR 37 HG23 0.06 -0.01 0.04 -0.04 1.22 1.28 1xsoB1 ASP 38 H 0.06 0.04 0.13 -0.55 8.40 8.08 1xsoB1 ASP 38 HA 0.07 0.07 0.19 -0.75 4.63 4.21 1xsoB1 ASP 38 HB2 0.03 -0.02 0.10 -0.04 2.71 2.78 1xsoB1 ASP 38 HB3 0.03 0.05 0.01 -0.04 2.70 2.75 1xsoB1 GLY 39 H 0.06 0.50 0.34 -0.55 8.43 8.78 1xsoB1 GLY 39 HA2 0.00 -0.02 0.34 -0.51 4.01 3.82 1xsoB1 GLY 39 HA3 -0.03 0.17 0.96 -0.51 4.01 4.60 1xsoB1 LEU 40 H -0.08 0.08 0.16 -0.55 8.37 7.99 1xsoB1 LEU 40 HA -0.01 0.26 0.65 -0.75 4.35 4.50 1xsoB1 LEU 40 HB2 -0.07 -0.05 0.11 -0.04 1.64 1.58 1xsoB1 LEU 40 HB3 -0.03 -0.03 -0.05 -0.04 1.64 1.48 1xsoB1 LEU 40 HG -0.02 -0.06 0.02 -0.04 1.64 1.54 1xsoB1 LEU 40 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 1xsoB1 LEU 40 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 1xsoB1 HIS 41 H 0.05 0.57 0.31 -0.55 8.41 8.80 1xsoB1 HIS 41 HA 0.03 0.22 0.45 -0.75 4.63 4.58 1xsoB1 HIS 41 HB2 -0.01 -0.11 -0.02 -0.04 3.26 3.08 1xsoB1 HIS 41 HB3 0.04 0.12 -0.07 -0.04 3.20 3.24 1xsoB1 HIS 41 HD2 -0.00 0.03 -0.34 -0.04 6.97 6.61 1xsoB1 HIS 41 HE1 0.02 -0.11 -0.00 -0.04 7.75 7.62 1xsoB1 GLY 42 H 0.10 0.60 0.17 -0.55 8.43 8.75 1xsoB1 GLY 42 HA2 0.04 0.11 0.54 -0.51 4.01 4.18 1xsoB1 GLY 42 HA3 -0.02 -0.01 0.34 -0.51 4.01 3.81 1xsoB1 PHE 43 H -0.06 0.67 0.26 -0.55 8.34 8.66 1xsoB1 PHE 43 HA -0.13 0.30 0.97 -0.75 4.62 5.01 1xsoB1 PHE 43 HB2 -0.18 -0.02 -0.20 -0.04 3.15 2.71 1xsoB1 PHE 43 HB3 -0.14 0.03 -0.10 -0.04 3.06 2.81 1xsoB1 PHE 43 HD2 -0.04 0.01 -0.19 -0.04 7.28 7.02 1xsoB1 PHE 43 HE2 0.13 -0.03 -0.27 -0.04 7.38 7.17 1xsoB1 PHE 43 HZ 0.18 -0.03 -0.23 -0.04 7.32 7.20 1xsoB1 HIS 44 H -0.29 0.57 0.30 -0.55 8.41 8.44 1xsoB1 HIS 44 HA -0.17 0.22 1.12 -0.75 4.63 5.05 1xsoB1 HIS 44 HB2 0.14 -0.03 -0.15 -0.04 3.26 3.18 1xsoB1 HIS 44 HB3 -0.52 0.05 0.02 -0.04 3.20 2.71 1xsoB1 HIS 44 HD2 0.04 -0.01 -0.07 -0.04 6.97 6.89 1xsoB1 HIS 44 HE1 -0.09 0.02 -0.05 -0.04 7.75 7.59 1xsoB1 ILE 45 H -0.04 0.54 0.33 -0.55 8.25 8.54 1xsoB1 ILE 45 HA -0.01 0.28 0.97 -0.75 4.18 4.66 1xsoB1 ILE 45 HB 0.05 -0.13 0.23 -0.04 1.89 1.99 1xsoB1 ILE 45 HG12 0.00 0.01 -0.06 -0.04 1.49 1.40 1xsoB1 ILE 45 HG13 0.03 0.01 -0.08 -0.04 1.21 1.12 1xsoB1 ILE 45 HG23 -0.07 0.02 -0.16 -0.04 0.93 0.69 1xsoB1 ILE 45 HD13 -0.03 0.02 -0.21 -0.04 0.88 0.62 1xsoB1 HIS 46 H 0.19 0.72 0.30 -0.55 8.41 9.07 1xsoB1 HIS 46 HA 0.09 0.03 0.70 -0.75 4.63 4.70 1xsoB1 HIS 46 HB2 0.03 0.00 0.05 -0.04 3.26 3.30 1xsoB1 HIS 46 HB3 0.04 0.24 -0.14 -0.04 3.20 3.30 1xsoB1 HIS 46 HD2 0.14 -0.02 -0.43 -0.04 6.97 6.62 1xsoB1 HIS 46 HE1 0.26 -0.07 -0.11 -0.04 7.75 7.79 1xsoB1 VAL 47 H -0.07 0.57 0.16 -0.55 8.24 8.36 1xsoB1 VAL 47 HA -0.20 0.01 0.24 -0.75 4.13 3.43 1xsoB1 VAL 47 HB -0.15 -0.02 -0.11 -0.04 2.12 1.79 1xsoB1 VAL 47 HG13 -0.82 0.02 0.02 -0.04 0.97 0.15 1xsoB1 VAL 47 HG23 -0.27 -0.02 -0.06 -0.04 0.95 0.56 1xsoB1 PHE 48 H -0.07 0.57 0.07 -0.55 8.34 8.35 1xsoB1 PHE 48 HA -0.04 0.21 0.90 -0.75 4.62 4.93 1xsoB1 PHE 48 HB2 0.01 0.06 0.00 -0.04 3.15 3.18 1xsoB1 PHE 48 HB3 -0.01 -0.07 -0.00 -0.04 3.06 2.93 1xsoB1 PHE 48 HD2 0.00 0.05 -0.15 -0.04 7.28 7.14 1xsoB1 PHE 48 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.29 1xsoB1 PHE 48 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.24 1xsoB1 GLY 49 H 0.12 0.22 0.15 -0.55 8.43 8.37 1xsoB1 GLY 49 HA2 0.01 0.08 0.39 -0.51 4.01 3.98 1xsoB1 GLY 49 HA3 0.00 0.26 0.31 -0.51 4.01 4.07 1xsoB1 ASP 50 H 0.09 0.34 -0.66 -0.55 8.40 7.62 1xsoB1 ASP 50 HA -0.00 0.10 0.68 -0.75 4.63 4.65 1xsoB1 ASP 50 HB2 -0.05 0.01 -0.08 -0.04 2.71 2.55 1xsoB1 ASP 50 HB3 0.02 0.26 0.02 -0.04 2.70 2.96 1xsoB1 ASN 51 H -0.01 0.24 0.04 -0.55 8.53 8.26 1xsoB1 ASN 51 HA -0.00 0.39 0.67 -0.75 4.76 5.06 1xsoB1 ASN 51 HB2 -0.01 0.00 0.01 -0.04 2.88 2.84 1xsoB1 ASN 51 HB3 -0.01 0.00 0.05 -0.04 2.79 2.79 1xsoB1 ASN 51 HD21 -0.01 -0.04 -0.31 -0.04 7.03 6.62 1xsoB1 ASN 51 HD22 -0.01 0.02 -0.09 -0.04 7.74 7.61 1xsoB1 THR 52 H -0.01 0.09 -0.27 -0.55 8.28 7.53 1xsoB1 THR 52 HA -0.01 0.12 0.36 -0.75 4.39 4.11 1xsoB1 THR 52 HB -0.02 0.04 0.01 -0.04 4.32 4.31 1xsoB1 THR 52 HG23 -0.02 -0.00 0.02 -0.04 1.22 1.18 1xsoB1 ASN 53 H -0.01 0.11 -0.37 -0.55 8.53 7.72 1xsoB1 ASN 53 HA -0.01 0.21 0.62 -0.75 4.76 4.82 1xsoB1 ASN 53 HB2 -0.01 0.01 -0.07 -0.04 2.88 2.78 1xsoB1 ASN 53 HB3 0.00 -0.08 -0.03 -0.04 2.79 2.64 1xsoB1 ASN 53 HD21 0.00 0.01 -0.03 -0.04 7.03 6.97 1xsoB1 ASN 53 HD22 0.00 0.02 -0.10 -0.04 7.74 7.63 1xsoB1 GLY 54 H -0.01 0.41 -0.42 -0.55 8.43 7.86 1xsoB1 GLY 54 HA2 -0.01 0.15 0.28 -0.51 4.01 3.92 1xsoB1 GLY 54 HA3 -0.01 0.01 0.43 -0.51 4.01 3.93 1xsoB1 CYS 55 H -0.02 0.17 0.15 -0.55 8.50 8.25 1xsoB1 CYS 55 HA -0.03 0.15 0.43 -0.75 4.58 4.37 1xsoB1 CYS 55 HB2 -0.05 0.03 0.00 -0.04 2.97 2.91 1xsoB1 CYS 55 HB3 -0.10 0.02 0.00 -0.04 2.97 2.85 1xsoB1 MET 56 H -0.00 0.30 -0.25 -0.55 8.47 7.97 1xsoB1 MET 56 HA 0.02 0.09 0.52 -0.75 4.52 4.40 1xsoB1 MET 56 HB2 0.01 0.16 0.08 -0.04 2.15 2.35 1xsoB1 MET 56 HB3 0.02 -0.02 0.11 -0.04 2.03 2.09 1xsoB1 MET 56 HG2 0.00 -0.03 0.05 -0.04 2.63 2.61 1xsoB1 MET 56 HG3 0.01 0.00 0.03 -0.04 2.56 2.56 1xsoB1 MET 56 HE3 0.03 0.00 0.01 -0.04 2.10 2.11 1xsoB1 SER 57 H 0.01 0.31 -0.52 -0.55 8.46 7.72 1xsoB1 SER 57 HA 0.04 0.17 0.82 -0.75 4.49 4.77 1xsoB1 SER 57 HB2 -0.00 -0.02 0.05 -0.04 3.95 3.94 1xsoB1 SER 57 HB3 -0.00 -0.02 -0.04 -0.04 3.93 3.83 1xsoB1 ALA 58 H 0.05 0.36 -0.36 -0.55 8.40 7.90 1xsoB1 ALA 58 HA 0.16 0.06 0.39 -0.75 4.34 4.19 1xsoB1 ALA 58 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 1xsoB1 GLY 59 H 0.19 0.09 -0.44 -0.55 8.43 7.71 1xsoB1 GLY 59 HA2 0.21 0.01 0.23 -0.51 4.01 3.95 1xsoB1 GLY 59 HA3 0.16 0.03 0.42 -0.51 4.01 4.11 1xsoB1 SER 60 H -0.03 0.07 0.12 -0.55 8.46 8.09 1xsoB1 SER 60 HA -0.04 0.15 0.61 -0.75 4.49 4.45 1xsoB1 SER 60 HB2 -0.20 -0.03 0.19 -0.04 3.95 3.86 1xsoB1 SER 60 HB3 -0.07 -0.02 0.07 -0.04 3.93 3.87 1xsoB1 HIS 61 H -0.38 0.12 0.12 -0.55 8.41 7.73 1xsoB1 HIS 61 HA -0.39 0.15 0.59 -0.75 4.63 4.23 1xsoB1 HIS 61 HB2 -0.54 -0.00 0.05 -0.04 3.26 2.72 1xsoB1 HIS 61 HB3 -0.19 0.01 -0.05 -0.04 3.20 2.93 1xsoB1 HIS 61 HD2 -1.42 0.05 -0.26 -0.04 6.97 5.29 1xsoB1 HIS 61 HE1 -0.75 -0.03 -0.05 -0.04 7.75 6.88 1xsoB1 PHE 62 H 0.07 0.69 0.32 -0.55 8.34 8.86 1xsoB1 PHE 62 HA -0.16 0.02 0.43 -0.75 4.62 4.17 1xsoB1 PHE 62 HB2 -0.10 0.12 -0.15 -0.04 3.15 2.98 1xsoB1 PHE 62 HB3 -0.08 -0.08 0.10 -0.04 3.06 2.96 1xsoB1 PHE 62 HD2 -0.09 -0.07 -0.06 -0.04 7.28 7.02 1xsoB1 PHE 62 HE2 -0.05 0.08 -0.12 -0.04 7.38 7.24 1xsoB1 PHE 62 HZ -0.04 0.19 0.03 -0.04 7.32 7.47 1xsoB1 ASN 63 H -0.16 0.18 0.12 -0.55 8.53 8.12 1xsoB1 ASN 63 HA -0.25 -0.04 0.89 -0.75 4.76 4.60 1xsoB1 ASN 63 HB2 -0.45 0.10 -0.31 -0.04 2.88 2.18 1xsoB1 ASN 63 HB3 -0.20 0.06 0.15 -0.04 2.79 2.75 1xsoB1 ASN 63 HD21 0.08 0.28 0.00 -0.04 7.03 7.35 1xsoB1 ASN 63 HD22 -0.13 -0.00 0.03 -0.04 7.74 7.60 1xsoB1 PRO 64 HA -0.12 0.11 0.46 -0.51 4.44 4.38 1xsoB1 PRO 64 HB2 -0.12 0.05 0.01 -0.04 2.28 2.18 1xsoB1 PRO 64 HB3 -0.14 0.08 0.11 -0.04 2.02 2.02 1xsoB1 PRO 64 HG2 -0.32 0.02 0.03 -0.04 2.03 1.72 1xsoB1 PRO 64 HG3 -0.60 0.16 0.02 -0.04 2.03 1.57 1xsoB1 PRO 64 HD2 -0.70 0.05 0.05 -0.04 3.68 3.03 1xsoB1 PRO 64 HD3 -1.61 0.12 -0.01 -0.04 3.65 2.11 1xsoB1 GLU 65 H -0.14 0.01 -0.33 -0.55 8.60 7.59 1xsoB1 GLU 65 HA -0.05 0.22 0.72 -0.75 4.29 4.42 1xsoB1 GLU 65 HB2 -0.06 -0.02 0.01 -0.04 2.09 1.98 1xsoB1 GLU 65 HB3 -0.04 0.03 0.10 -0.04 1.99 2.04 1xsoB1 GLU 65 HG2 -0.10 -0.08 -0.05 -0.04 2.34 2.07 1xsoB1 GLU 65 HG3 -0.06 0.05 0.00 -0.04 2.34 2.30 1xsoB1 ASN 66 H -0.06 0.37 -0.23 -0.55 8.53 8.06 1xsoB1 ASN 66 HA -0.02 0.04 0.32 -0.75 4.76 4.35 1xsoB1 ASN 66 HB2 -0.01 0.14 0.06 -0.04 2.88 3.03 1xsoB1 ASN 66 HB3 -0.01 -0.06 0.15 -0.04 2.79 2.83 1xsoB1 ASN 66 HD21 -0.02 0.01 -0.08 -0.04 7.03 6.90 1xsoB1 ASN 66 HD22 -0.02 0.06 -0.28 -0.04 7.74 7.46 1xsoB1 LYS 67 H 0.05 -0.05 -0.17 -0.55 8.42 7.69 1xsoB1 LYS 67 HA 0.01 0.19 0.78 -0.75 4.32 4.55 1xsoB1 LYS 67 HB2 0.01 0.07 -0.14 -0.04 1.87 1.77 1xsoB1 LYS 67 HB3 -0.04 -0.07 0.01 -0.04 1.79 1.65 1xsoB1 LYS 67 HG2 -0.02 0.05 -0.14 -0.04 1.46 1.31 1xsoB1 LYS 67 HG3 -0.02 -0.05 -0.28 -0.04 1.46 1.07 1xsoB1 LYS 67 HD2 -0.03 0.09 0.07 -0.04 1.69 1.78 1xsoB1 LYS 67 HD3 -0.03 -0.08 0.09 -0.04 1.68 1.61 1xsoB1 LYS 67 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1xsoB1 LYS 67 HE3 -0.03 -0.03 0.00 -0.04 2.99 2.90 1xsoB1 ASN 68 H -0.04 0.08 0.03 -0.55 8.53 8.05 1xsoB1 ASN 68 HA 0.01 0.18 0.72 -0.75 4.76 4.91 1xsoB1 ASN 68 HB2 -0.06 -0.02 0.01 -0.04 2.88 2.76 1xsoB1 ASN 68 HB3 -0.05 0.07 0.13 -0.04 2.79 2.90 1xsoB1 ASN 68 HD21 0.00 -0.04 -0.03 -0.04 7.03 6.93 1xsoB1 ASN 68 HD22 0.02 0.11 0.01 -0.04 7.74 7.85 1xsoB1 HIS 69 H -0.12 0.60 0.19 -0.55 8.41 8.53 1xsoB1 HIS 69 HA -0.88 -0.10 0.52 -0.75 4.63 3.41 1xsoB1 HIS 69 HB2 -0.12 0.15 -0.30 -0.04 3.26 2.95 1xsoB1 HIS 69 HB3 -0.13 -0.06 -0.16 -0.04 3.20 2.80 1xsoB1 HIS 69 HD2 -0.05 -0.11 -0.28 -0.04 6.97 6.48 1xsoB1 HIS 69 HE1 -0.35 0.02 -0.12 -0.04 7.75 7.26 1xsoB1 GLY 70 H -0.72 0.11 0.18 -0.55 8.43 7.44 1xsoB1 GLY 70 HA2 -0.19 0.17 0.30 -0.51 4.01 3.79 1xsoB1 GLY 70 HA3 -0.20 0.27 0.40 -0.51 4.01 3.97 1xsoB1 ALA 71 H -0.10 0.16 0.15 -0.55 8.40 8.06 1xsoB1 ALA 71 HA -0.07 0.09 0.65 -0.75 4.34 4.25 1xsoB1 ALA 71 HB3 -0.03 0.00 0.09 -0.04 1.41 1.43 1xsoB1 PRO 72 HA -0.02 0.24 0.46 -0.51 4.44 4.60 1xsoB1 PRO 72 HB2 0.02 -0.01 0.06 -0.04 2.28 2.30 1xsoB1 PRO 72 HB3 0.03 0.10 0.18 -0.04 2.02 2.29 1xsoB1 PRO 72 HG2 0.03 0.03 0.02 -0.04 2.03 2.06 1xsoB1 PRO 72 HG3 0.04 0.03 -0.26 -0.04 2.03 1.80 1xsoB1 PRO 72 HD2 -0.00 0.03 0.21 -0.04 3.68 3.88 1xsoB1 PRO 72 HD3 -0.00 0.06 0.13 -0.04 3.65 3.80 1xsoB1 GLY 73 H -0.02 0.00 -0.29 -0.55 8.43 7.58 1xsoB1 GLY 73 HA2 -0.01 0.14 0.49 -0.51 4.01 4.12 1xsoB1 GLY 73 HA3 -0.01 -0.05 0.25 -0.51 4.01 3.69 1xsoB1 ASP 74 H -0.05 0.42 -0.38 -0.55 8.40 7.85 1xsoB1 ASP 74 HA -0.03 0.04 0.62 -0.75 4.63 4.51 1xsoB1 ASP 74 HB2 -0.08 0.20 -0.09 -0.04 2.71 2.71 1xsoB1 ASP 74 HB3 -0.06 -0.09 -0.08 -0.04 2.70 2.42 1xsoB1 THR 75 H -0.03 0.08 0.11 -0.55 8.28 7.89 1xsoB1 THR 75 HA -0.03 0.20 0.66 -0.75 4.39 4.47 1xsoB1 THR 75 HB -0.02 0.02 0.06 -0.04 4.32 4.33 1xsoB1 THR 75 HG23 -0.02 0.01 0.00 -0.04 1.22 1.18 1xsoB1 ASP 76 H -0.05 0.01 -0.14 -0.55 8.40 7.68 1xsoB1 ASP 76 HA -0.05 0.16 0.74 -0.75 4.63 4.72 1xsoB1 ASP 76 HB2 -0.04 -0.04 0.07 -0.04 2.71 2.66 1xsoB1 ASP 76 HB3 -0.06 -0.02 0.17 -0.04 2.70 2.75 1xsoB1 ARG 77 H -0.08 0.42 -0.05 -0.55 8.46 8.20 1xsoB1 ARG 77 HA -0.26 0.07 0.45 -0.75 4.34 3.85 1xsoB1 ARG 77 HB2 -0.16 -0.04 -0.09 -0.04 1.90 1.57 1xsoB1 ARG 77 HB3 -0.13 0.03 -0.29 -0.04 1.80 1.36 1xsoB1 ARG 77 HG2 -0.06 0.09 -0.31 -0.04 1.67 1.34 1xsoB1 ARG 77 HG3 -0.06 -0.10 -0.41 -0.04 1.67 1.06 1xsoB1 ARG 77 HD2 -0.06 0.08 -0.06 -0.04 3.22 3.14 1xsoB1 ARG 77 HD3 -0.03 -0.02 -0.05 -0.04 3.22 3.07 1xsoB1 HIS 78 H -0.30 -0.02 0.07 -0.55 8.41 7.61 1xsoB1 HIS 78 HA -0.09 0.06 0.63 -0.75 4.63 4.47 1xsoB1 HIS 78 HB2 -0.06 -0.11 -0.02 -0.04 3.26 3.03 1xsoB1 HIS 78 HB3 -0.05 0.19 -0.03 -0.04 3.20 3.27 1xsoB1 HIS 78 HD2 -0.04 -0.03 -0.31 -0.04 6.97 6.55 1xsoB1 HIS 78 HE1 0.04 0.25 0.10 -0.04 7.75 8.09 1xsoB1 VAL 79 H -0.11 0.09 0.20 -0.55 8.24 7.87 1xsoB1 VAL 79 HA -0.05 0.07 0.36 -0.75 4.13 3.76 1xsoB1 VAL 79 HB -0.45 0.03 0.02 -0.04 2.12 1.68 1xsoB1 VAL 79 HG13 0.02 0.01 -0.21 -0.04 0.97 0.74 1xsoB1 VAL 79 HG23 -0.21 -0.01 0.02 -0.04 0.95 0.72 1xsoB1 GLY 80 H -0.00 0.42 -0.12 -0.55 8.43 8.18 1xsoB1 GLY 80 HA2 0.06 0.11 0.39 -0.51 4.01 4.05 1xsoB1 GLY 80 HA3 0.00 0.12 0.47 -0.51 4.01 4.10 1xsoB1 ASP 81 H -0.02 0.58 -0.55 -0.55 8.40 7.86 1xsoB1 ASP 81 HA -0.05 -0.00 0.50 -0.75 4.63 4.32 1xsoB1 ASP 81 HB2 -0.12 0.22 0.11 -0.04 2.71 2.89 1xsoB1 ASP 81 HB3 -0.21 0.09 0.05 -0.04 2.70 2.60 1xsoB1 LEU 82 H 0.16 0.37 0.41 -0.55 8.37 8.75 1xsoB1 LEU 82 HA 0.10 0.12 0.80 -0.75 4.35 4.62 1xsoB1 LEU 82 HB2 0.20 0.27 0.08 -0.04 1.64 2.14 1xsoB1 LEU 82 HB3 0.24 -0.07 0.10 -0.04 1.64 1.88 1xsoB1 LEU 82 HG 0.09 0.04 -0.19 -0.04 1.64 1.54 1xsoB1 LEU 82 HD13 0.22 -0.02 -0.17 -0.04 0.93 0.93 1xsoB1 LEU 82 HD23 0.12 0.01 -0.17 -0.04 0.89 0.81 1xsoB1 GLY 83 H 0.16 -0.00 -0.14 -0.55 8.43 7.91 1xsoB1 GLY 83 HA2 0.11 -0.06 0.31 -0.51 4.01 3.86 1xsoB1 GLY 83 HA3 0.07 0.06 0.50 -0.51 4.01 4.13 1xsoB1 ASN 84 H 0.03 0.18 0.25 -0.55 8.53 8.44 1xsoB1 ASN 84 HA 0.03 0.24 1.00 -0.75 4.76 5.27 1xsoB1 ASN 84 HB2 0.01 -0.01 0.04 -0.04 2.88 2.88 1xsoB1 ASN 84 HB3 -0.00 0.05 -0.05 -0.04 2.79 2.75 1xsoB1 ASN 84 HD21 0.04 0.42 0.05 -0.04 7.03 7.51 1xsoB1 ASN 84 HD22 0.03 -0.01 -0.01 -0.04 7.74 7.71 1xsoB1 VAL 85 H -0.05 0.64 0.28 -0.55 8.24 8.56 1xsoB1 VAL 85 HA -0.20 0.18 0.84 -0.75 4.13 4.19 1xsoB1 VAL 85 HB -0.42 -0.03 -0.02 -0.04 2.12 1.61 1xsoB1 VAL 85 HG13 -1.26 0.01 -0.19 -0.04 0.97 -0.51 1xsoB1 VAL 85 HG23 -0.20 0.03 -0.15 -0.04 0.95 0.59 1xsoB1 THR 86 H -0.04 0.20 0.10 -0.55 8.28 7.99 1xsoB1 THR 86 HA 0.04 0.25 0.83 -0.75 4.39 4.76 1xsoB1 THR 86 HB 0.01 -0.00 0.10 -0.04 4.32 4.39 1xsoB1 THR 86 HG23 0.02 -0.01 -0.21 -0.04 1.22 0.98 1xsoB1 ALA 87 H 0.11 0.75 0.25 -0.55 8.40 8.97 1xsoB1 ALA 87 HA 0.04 0.26 0.64 -0.75 4.34 4.53 1xsoB1 ALA 87 HB3 0.06 0.02 -0.29 -0.04 1.41 1.16 1xsoB1 GLU 88 H 0.02 0.83 0.26 -0.55 8.60 9.16 1xsoB1 GLU 88 HA 0.02 0.05 0.75 -0.75 4.29 4.36 1xsoB1 GLU 88 HB2 0.02 0.08 0.14 -0.04 2.09 2.28 1xsoB1 GLU 88 HB3 0.01 -0.01 0.03 -0.04 1.99 1.99 1xsoB1 GLU 88 HG2 0.02 0.00 0.00 -0.04 2.34 2.32 1xsoB1 GLU 88 HG3 0.02 0.00 -0.41 -0.04 2.34 1.92 1xsoB1 GLY 90 H 0.02 0.16 0.14 -0.55 8.43 8.20 1xsoB1 GLY 90 HA2 0.01 0.04 0.35 -0.51 4.01 3.90 1xsoB1 GLY 90 HA3 0.01 0.10 0.45 -0.51 4.01 4.05 1xsoB1 GLY 91 H 0.02 0.03 -0.41 -0.55 8.43 7.53 1xsoB1 GLY 91 HA2 0.00 0.35 0.29 -0.51 4.01 4.14 1xsoB1 GLY 91 HA3 0.00 0.10 0.52 -0.51 4.01 4.12 1xsoB1 VAL 92 H 0.01 0.45 -0.31 -0.55 8.24 7.83 1xsoB1 VAL 92 HA -0.01 0.35 1.15 -0.75 4.13 4.86 1xsoB1 VAL 92 HB 0.00 0.03 0.04 -0.04 2.12 2.15 1xsoB1 VAL 92 HG13 -0.00 -0.01 -0.21 -0.04 0.97 0.71 1xsoB1 VAL 92 HG23 -0.00 0.04 -0.13 -0.04 0.95 0.82 1xsoB1 ALA 93 H 0.01 0.68 0.29 -0.55 8.40 8.84 1xsoB1 ALA 93 HA 0.05 0.31 1.05 -0.75 4.34 4.99 1xsoB1 ALA 93 HB3 0.03 -0.03 -0.15 -0.04 1.41 1.23 1xsoB1 GLN 94 H 0.07 0.30 0.16 -0.55 8.47 8.45 1xsoB1 GLN 94 HA -0.07 0.33 1.05 -0.75 4.36 4.92 1xsoB1 GLN 94 HB2 -0.02 -0.04 -0.00 -0.04 2.15 2.05 1xsoB1 GLN 94 HB3 -0.00 -0.02 0.18 -0.04 2.02 2.14 1xsoB1 GLN 94 HG2 -0.06 -0.01 -0.05 -0.04 2.40 2.24 1xsoB1 GLN 94 HG3 -0.10 0.11 0.14 -0.04 2.39 2.49 1xsoB1 GLN 94 HE21 -0.04 -0.02 -0.02 -0.04 6.97 6.84 1xsoB1 GLN 94 HE22 -0.07 0.02 -0.03 -0.04 7.69 7.58 1xsoB1 PHE 95 H -0.48 0.60 0.36 -0.55 8.34 8.27 1xsoB1 PHE 95 HA -0.06 0.16 0.91 -0.75 4.62 4.88 1xsoB1 PHE 95 HB2 -0.09 0.03 0.02 -0.04 3.15 3.07 1xsoB1 PHE 95 HB3 -0.09 -0.00 -0.22 -0.04 3.06 2.71 1xsoB1 PHE 95 HD2 -0.16 -0.00 -0.39 -0.04 7.28 6.69 1xsoB1 PHE 95 HE2 -0.35 0.01 -0.28 -0.04 7.38 6.73 1xsoB1 PHE 95 HZ -0.82 0.01 -0.24 -0.04 7.32 6.23 1xsoB1 LYS 96 H 0.11 0.26 0.15 -0.55 8.42 8.38 1xsoB1 LYS 96 HA -0.05 0.33 0.96 -0.75 4.32 4.81 1xsoB1 LYS 96 HB2 -0.05 0.00 -0.02 -0.04 1.87 1.76 1xsoB1 LYS 96 HB3 -0.00 -0.04 0.17 -0.04 1.79 1.88 1xsoB1 LYS 96 HG2 0.00 -0.03 -0.13 -0.04 1.46 1.27 1xsoB1 LYS 96 HG3 -0.03 0.08 0.02 -0.04 1.46 1.50 1xsoB1 LYS 96 HD2 -0.04 0.00 -0.02 -0.04 1.69 1.58 1xsoB1 LYS 96 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 1xsoB1 LYS 96 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1xsoB1 LYS 96 HE3 -0.01 0.02 -0.07 -0.04 2.99 2.89 1xsoB1 ILE 97 H 0.09 0.69 0.36 -0.55 8.25 8.85 1xsoB1 ILE 97 HA 0.07 0.16 0.91 -0.75 4.18 4.56 1xsoB1 ILE 97 HB 0.08 0.03 0.22 -0.04 1.89 2.18 1xsoB1 ILE 97 HG12 0.23 -0.04 -0.06 -0.04 1.49 1.59 1xsoB1 ILE 97 HG13 0.15 -0.04 -0.15 -0.04 1.21 1.14 1xsoB1 ILE 97 HG23 0.10 -0.00 -0.14 -0.04 0.93 0.86 1xsoB1 ILE 97 HD13 0.15 0.03 -0.07 -0.04 0.88 0.95 1xsoB1 THR 98 H 0.06 0.19 0.24 -0.55 8.28 8.23 1xsoB1 THR 98 HA 0.07 0.43 1.12 -0.75 4.39 5.26 1xsoB1 THR 98 HB 0.05 0.00 -0.04 -0.04 4.32 4.29 1xsoB1 THR 98 HG23 0.04 -0.01 -0.16 -0.04 1.22 1.04 1xsoB1 ASP 99 H 0.08 0.61 0.29 -0.55 8.40 8.83 1xsoB1 ASP 99 HA 0.06 0.15 0.80 -0.75 4.63 4.89 1xsoB1 ASP 99 HB2 0.11 0.07 -0.16 -0.04 2.71 2.69 1xsoB1 ASP 99 HB3 0.11 0.00 0.02 -0.04 2.70 2.79 1xsoB1 SER 100 H 0.04 0.20 0.17 -0.55 8.46 8.32 1xsoB1 SER 100 HA 0.04 0.19 0.74 -0.75 4.49 4.70 1xsoB1 SER 100 HB2 0.02 0.00 0.08 -0.04 3.95 4.00 1xsoB1 SER 100 HB3 0.02 0.00 0.10 -0.04 3.93 4.01 1xsoB1 LEU 101 H 0.04 -0.05 0.01 -0.55 8.37 7.81 1xsoB1 LEU 101 HA 0.01 0.20 0.91 -0.75 4.35 4.72 1xsoB1 LEU 101 HB2 0.01 0.01 0.11 -0.04 1.64 1.74 1xsoB1 LEU 101 HB3 -0.01 -0.04 -0.02 -0.04 1.64 1.53 1xsoB1 LEU 101 HG -0.01 -0.03 -0.08 -0.04 1.64 1.49 1xsoB1 LEU 101 HD13 -0.03 0.01 -0.09 -0.04 0.93 0.77 1xsoB1 LEU 101 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 1xsoB1 ILE 102 H 0.06 -0.07 -0.01 -0.55 8.25 7.69 1xsoB1 ILE 102 HA 0.09 0.16 0.54 -0.75 4.18 4.22 1xsoB1 ILE 102 HB 0.07 0.02 -0.02 -0.04 1.89 1.92 1xsoB1 ILE 102 HG12 0.11 -0.12 -0.06 -0.04 1.49 1.37 1xsoB1 ILE 102 HG13 0.10 0.04 -0.32 -0.04 1.21 0.98 1xsoB1 ILE 102 HG23 0.10 0.01 -0.06 -0.04 0.93 0.94 1xsoB1 ILE 102 HD13 0.20 0.00 -0.17 -0.04 0.88 0.87 1xsoB1 SER 103 H 0.06 0.41 0.15 -0.55 8.46 8.53 1xsoB1 SER 103 HA 0.05 0.19 0.60 -0.75 4.49 4.58 1xsoB1 SER 103 HB2 0.04 0.00 -0.36 -0.04 3.95 3.60 1xsoB1 SER 103 HB3 0.05 0.00 -0.31 -0.04 3.93 3.63 1xsoB1 LEU 104 H 0.04 0.25 0.03 -0.55 8.37 8.14 1xsoB1 LEU 104 HA -0.05 0.07 0.88 -0.75 4.35 4.50 1xsoB1 LEU 104 HB2 0.05 0.10 -0.06 -0.04 1.64 1.69 1xsoB1 LEU 104 HB3 0.02 -0.01 0.03 -0.04 1.64 1.63 1xsoB1 LEU 104 HG 0.05 -0.01 -0.31 -0.04 1.64 1.33 1xsoB1 LEU 104 HD13 0.11 0.01 -0.36 -0.04 0.93 0.65 1xsoB1 LEU 104 HD23 -0.12 0.02 -0.25 -0.04 0.89 0.49 1xsoB1 LYS 105 H 0.03 0.24 -0.07 -0.55 8.42 8.06 1xsoB1 LYS 105 HA 0.05 0.13 0.53 -0.75 4.32 4.27 1xsoB1 LYS 105 HB2 0.04 -0.04 0.06 -0.04 1.87 1.89 1xsoB1 LYS 105 HB3 0.06 0.12 -0.06 -0.04 1.79 1.87 1xsoB1 LYS 105 HG2 0.04 -0.13 -0.05 -0.04 1.46 1.27 1xsoB1 LYS 105 HG3 0.04 -0.00 -0.17 -0.04 1.46 1.28 1xsoB1 LYS 105 HD2 0.05 0.05 -0.13 -0.04 1.69 1.62 1xsoB1 LYS 105 HD3 0.04 0.07 -0.09 -0.04 1.68 1.65 1xsoB1 LYS 105 HE2 0.03 -0.04 -0.05 -0.04 2.99 2.88 1xsoB1 LYS 105 HE3 0.05 -0.01 -0.04 -0.04 2.99 2.95 1xsoB1 GLY 106 H 0.04 0.12 0.09 -0.55 8.43 8.13 1xsoB1 GLY 106 HA2 0.03 0.04 0.31 -0.51 4.01 3.88 1xsoB1 GLY 106 HA3 0.03 0.12 0.38 -0.51 4.01 4.03 1xsoB1 PRO 107 HA 0.06 0.09 0.39 -0.51 4.44 4.48 1xsoB1 PRO 107 HB2 0.03 0.05 -0.03 -0.04 2.28 2.29 1xsoB1 PRO 107 HB3 0.04 0.03 0.09 -0.04 2.02 2.13 1xsoB1 PRO 107 HG2 0.02 0.06 0.08 -0.04 2.03 2.15 1xsoB1 PRO 107 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 1xsoB1 PRO 107 HD2 0.03 0.15 0.20 -0.04 3.68 4.02 1xsoB1 PRO 107 HD3 0.03 0.07 0.21 -0.04 3.65 3.91 1xsoB1 ASN 108 H 0.06 0.13 -0.22 -0.55 8.53 7.96 1xsoB1 ASN 108 HA 0.26 0.17 0.77 -0.75 4.76 5.21 1xsoB1 ASN 108 HB2 0.05 0.02 0.01 -0.04 2.88 2.93 1xsoB1 ASN 108 HB3 0.09 0.03 0.16 -0.04 2.79 3.04 1xsoB1 ASN 108 HD21 -0.05 -0.09 0.00 -0.04 7.03 6.85 1xsoB1 ASN 108 HD22 -0.00 0.30 0.07 -0.04 7.74 8.07 1xsoB1 SER 109 H 0.08 0.40 -0.65 -0.55 8.46 7.74 1xsoB1 SER 109 HA 0.01 0.11 0.12 -0.75 4.49 3.97 1xsoB1 SER 109 HB2 0.01 -0.09 -0.39 -0.04 3.95 3.43 1xsoB1 SER 109 HB3 -0.02 0.07 -0.11 -0.04 3.93 3.83 1xsoB1 ILE 110 H -0.12 0.39 0.25 -0.55 8.25 8.22 1xsoB1 ILE 110 HA -0.35 0.24 0.76 -0.75 4.18 4.07 1xsoB1 ILE 110 HB -0.24 -0.07 0.04 -0.04 1.89 1.58 1xsoB1 ILE 110 HG12 -0.18 0.21 0.03 -0.04 1.49 1.51 1xsoB1 ILE 110 HG13 -0.40 -0.04 -0.25 -0.04 1.21 0.47 1xsoB1 ILE 110 HG23 -0.01 0.02 -0.08 -0.04 0.93 0.82 1xsoB1 ILE 110 HD13 -0.42 -0.02 -0.17 -0.04 0.88 0.24 1xsoB1 ILE 111 H -0.19 0.02 -0.20 -0.55 8.25 7.33 1xsoB1 ILE 111 HA -0.29 0.05 0.40 -0.75 4.18 3.59 1xsoB1 ILE 111 HB -0.21 -0.00 0.02 -0.04 1.89 1.65 1xsoB1 ILE 111 HG12 -0.23 -0.10 0.01 -0.04 1.49 1.13 1xsoB1 ILE 111 HG13 -0.38 0.09 -0.00 -0.04 1.21 0.88 1xsoB1 ILE 111 HG23 -0.55 -0.00 -0.05 -0.04 0.93 0.28 1xsoB1 ILE 111 HD13 -0.49 -0.01 -0.17 -0.04 0.88 0.17 1xsoB1 GLY 112 H -0.19 0.67 0.38 -0.55 8.43 8.75 1xsoB1 GLY 112 HA2 -0.09 -0.02 0.43 -0.51 4.01 3.82 1xsoB1 GLY 112 HA3 -0.10 0.04 0.54 -0.51 4.01 3.99 1xsoB1 ARG 113 H -0.18 0.35 -0.19 -0.55 8.46 7.89 1xsoB1 ARG 113 HA -0.10 0.12 0.48 -0.75 4.34 4.09 1xsoB1 ARG 113 HB2 -0.26 -0.02 -0.02 -0.04 1.90 1.57 1xsoB1 ARG 113 HB3 -0.22 0.21 0.08 -0.04 1.80 1.83 1xsoB1 ARG 113 HG2 -0.27 0.08 -0.21 -0.04 1.67 1.23 1xsoB1 ARG 113 HG3 -0.32 0.04 -0.45 -0.04 1.67 0.90 1xsoB1 ARG 113 HD2 -0.98 -0.09 -0.04 -0.04 3.22 2.06 1xsoB1 ARG 113 HD3 -0.82 -0.04 0.02 -0.04 3.22 2.33 1xsoB1 THR 114 H -0.05 0.58 0.06 -0.55 8.28 8.33 1xsoB1 THR 114 HA -0.03 0.26 1.06 -0.75 4.39 4.92 1xsoB1 THR 114 HB 0.03 -0.01 0.08 -0.04 4.32 4.38 1xsoB1 THR 114 HG23 -0.04 -0.04 -0.27 -0.04 1.22 0.83 1xsoB1 ALA 115 H -0.00 0.42 0.27 -0.55 8.40 8.55 1xsoB1 ALA 115 HA -0.11 0.24 0.98 -0.75 4.34 4.70 1xsoB1 ALA 115 HB3 0.06 -0.01 -0.02 -0.04 1.41 1.39 1xsoB1 VAL 116 H -0.21 0.73 0.36 -0.55 8.24 8.57 1xsoB1 VAL 116 HA -0.13 0.25 1.02 -0.75 4.13 4.51 1xsoB1 VAL 116 HB -0.22 -0.05 -0.00 -0.04 2.12 1.81 1xsoB1 VAL 116 HG13 -0.62 -0.01 -0.28 -0.04 0.97 0.02 1xsoB1 VAL 116 HG23 -0.42 0.01 -0.25 -0.04 0.95 0.26 1xsoB1 VAL 117 H -0.06 0.54 0.25 -0.55 8.24 8.42 1xsoB1 VAL 117 HA 0.13 0.30 0.96 -0.75 4.13 4.77 1xsoB1 VAL 117 HB 0.23 -0.03 -0.12 -0.04 2.12 2.16 1xsoB1 VAL 117 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.81 1xsoB1 VAL 117 HG23 0.04 0.04 -0.14 -0.04 0.95 0.85 1xsoB1 HIS 118 H 0.17 0.66 0.20 -0.55 8.41 8.89 1xsoB1 HIS 118 HA 0.06 0.13 0.92 -0.75 4.63 4.98 1xsoB1 HIS 118 HB2 0.04 -0.07 0.14 -0.04 3.26 3.34 1xsoB1 HIS 118 HB3 0.08 0.22 0.07 -0.04 3.20 3.52 1xsoB1 HIS 118 HD2 -0.29 -0.00 -0.31 -0.04 6.97 6.32 1xsoB1 HIS 118 HE1 0.22 -0.04 -0.17 -0.04 7.75 7.73 1xsoB1 GLU 119 H 0.21 0.56 0.18 -0.55 8.60 9.00 1xsoB1 GLU 119 HA 0.19 0.01 0.44 -0.75 4.29 4.17 1xsoB1 GLU 119 HB2 0.10 -0.08 0.06 -0.04 2.09 2.13 1xsoB1 GLU 119 HB3 0.11 -0.02 0.19 -0.04 1.99 2.22 1xsoB1 GLU 119 HG2 0.07 0.07 -0.27 -0.04 2.34 2.16 1xsoB1 GLU 119 HG3 0.07 0.00 0.00 -0.04 2.34 2.37 1xsoB1 LYS 120 H 0.11 0.50 0.03 -0.55 8.42 8.50 1xsoB1 LYS 120 HA -0.08 0.24 0.99 -0.75 4.32 4.72 1xsoB1 LYS 120 HB2 0.00 0.09 -0.11 -0.04 1.87 1.82 1xsoB1 LYS 120 HB3 -0.02 -0.07 0.10 -0.04 1.79 1.76 1xsoB1 LYS 120 HG2 0.01 0.04 -0.14 -0.04 1.46 1.32 1xsoB1 LYS 120 HG3 0.04 -0.13 -0.18 -0.04 1.46 1.15 1xsoB1 LYS 120 HD2 0.00 0.11 -0.09 -0.04 1.69 1.67 1xsoB1 LYS 120 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.62 1xsoB1 LYS 120 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.90 1xsoB1 LYS 120 HE3 0.02 -0.09 -0.05 -0.04 2.99 2.83 1xsoB1 ALA 121 H -0.08 0.09 0.10 -0.55 8.40 7.97 1xsoB1 ALA 121 HA -0.04 -0.04 0.21 -0.75 4.34 3.72 1xsoB1 ALA 121 HB3 -0.04 0.02 -0.03 -0.04 1.41 1.32 1xsoB1 ASP 122 H 0.05 0.10 0.02 -0.55 8.40 8.02 1xsoB1 ASP 122 HA 0.08 0.22 0.70 -0.75 4.63 4.87 1xsoB1 ASP 122 HB2 0.24 0.05 0.10 -0.04 2.71 3.06 1xsoB1 ASP 122 HB3 0.16 -0.01 0.04 -0.04 2.70 2.84 1xsoB1 ASP 123 H 0.05 0.70 0.23 -0.55 8.40 8.83 1xsoB1 ASP 123 HA 0.03 0.23 0.59 -0.75 4.63 4.73 1xsoB1 ASP 123 HB2 0.01 0.02 0.04 -0.04 2.71 2.75 1xsoB1 ASP 123 HB3 0.01 0.16 -0.00 -0.04 2.70 2.83 1xsoB1 LEU 124 H 0.15 0.08 -0.42 -0.55 8.37 7.64 1xsoB1 LEU 124 HA 0.06 0.10 -0.02 -0.75 4.35 3.74 1xsoB1 LEU 124 HB2 0.02 0.16 -0.15 -0.04 1.64 1.63 1xsoB1 LEU 124 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.58 1xsoB1 LEU 124 HG 0.04 0.13 -0.37 -0.04 1.64 1.40 1xsoB1 LEU 124 HD13 0.01 0.00 -0.05 -0.04 0.93 0.85 1xsoB1 LEU 124 HD23 0.05 -0.03 -0.05 -0.04 0.89 0.82 1xsoB1 GLY 125 H 0.14 -0.06 -0.36 -0.55 8.43 7.60 1xsoB1 GLY 125 HA2 0.09 0.04 0.08 -0.51 4.01 3.70 1xsoB1 GLY 125 HA3 0.03 0.33 0.58 -0.51 4.01 4.44 1xsoB1 LYS 126 H 0.03 0.43 -0.34 -0.55 8.42 7.99 1xsoB1 LYS 126 HA 0.00 0.20 0.75 -0.75 4.32 4.52 1xsoB1 LYS 126 HB2 0.01 0.13 0.05 -0.04 1.87 2.02 1xsoB1 LYS 126 HB3 0.00 -0.02 0.15 -0.04 1.79 1.88 1xsoB1 LYS 126 HG2 0.00 0.06 -0.09 -0.04 1.46 1.40 1xsoB1 LYS 126 HG3 -0.00 -0.02 -0.02 -0.04 1.46 1.37 1xsoB1 LYS 126 HD2 -0.00 0.04 -0.30 -0.04 1.69 1.39 1xsoB1 LYS 126 HD3 -0.01 0.15 -0.30 -0.04 1.68 1.48 1xsoB1 LYS 126 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1xsoB1 LYS 126 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1xsoB1 GLY 127 H 0.01 -0.03 -0.29 -0.55 8.43 7.58 1xsoB1 GLY 127 HA2 0.00 0.19 0.41 -0.51 4.01 4.10 1xsoB1 GLY 127 HA3 -0.00 -0.09 0.24 -0.51 4.01 3.65 1xsoB1 GLY 128 H -0.00 0.12 -0.24 -0.55 8.43 7.76 1xsoB1 GLY 128 HA2 -0.00 0.05 0.21 -0.51 4.01 3.76 1xsoB1 GLY 128 HA3 -0.00 0.20 0.55 -0.51 4.01 4.24 1xsoB1 ASN 129 H -0.01 0.05 -0.07 -0.55 8.53 7.96 1xsoB1 ASN 129 HA -0.01 0.25 0.58 -0.75 4.76 4.82 1xsoB1 ASN 129 HB2 -0.01 -0.10 0.12 -0.04 2.88 2.84 1xsoB1 ASN 129 HB3 -0.01 0.27 -0.12 -0.04 2.79 2.89 1xsoB1 ASN 129 HD21 -0.01 0.01 -0.12 -0.04 7.03 6.87 1xsoB1 ASN 129 HD22 -0.01 0.14 -0.15 -0.04 7.74 7.69 1xsoB1 ASP 130 H -0.01 0.26 0.14 -0.55 8.40 8.23 1xsoB1 ASP 130 HA -0.01 0.14 0.35 -0.75 4.63 4.36 1xsoB1 ASP 130 HB2 -0.01 -0.02 0.13 -0.04 2.71 2.77 1xsoB1 ASP 130 HB3 -0.01 0.07 -0.01 -0.04 2.70 2.70 1xsoB1 GLU 131 H -0.02 0.13 -0.17 -0.55 8.60 8.00 1xsoB1 GLU 131 HA -0.04 0.15 0.39 -0.75 4.29 4.04 1xsoB1 GLU 131 HB2 -0.03 0.09 0.07 -0.04 2.09 2.18 1xsoB1 GLU 131 HB3 -0.03 0.02 -0.02 -0.04 1.99 1.92 1xsoB1 GLU 131 HG2 -0.04 0.09 -0.03 -0.04 2.34 2.33 1xsoB1 GLU 131 HG3 -0.07 -0.23 -0.06 -0.04 2.34 1.94 1xsoB1 SER 132 H -0.02 0.25 -0.43 -0.55 8.46 7.71 1xsoB1 SER 132 HA -0.05 -0.11 0.33 -0.75 4.49 3.91 1xsoB1 SER 132 HB2 -0.01 0.02 -0.01 -0.04 3.95 3.90 1xsoB1 SER 132 HB3 -0.00 0.31 0.05 -0.04 3.93 4.24 1xsoB1 LEU 133 H -0.01 0.31 -0.25 -0.55 8.37 7.86 1xsoB1 LEU 133 HA 0.03 0.21 0.62 -0.75 4.35 4.46 1xsoB1 LEU 133 HB2 -0.00 0.08 0.12 -0.04 1.64 1.80 1xsoB1 LEU 133 HB3 -0.00 -0.00 0.21 -0.04 1.64 1.80 1xsoB1 LEU 133 HG -0.00 -0.07 0.01 -0.04 1.64 1.54 1xsoB1 LEU 133 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 1xsoB1 LEU 133 HD23 -0.01 0.02 0.05 -0.04 0.89 0.91 1xsoB1 LYS 134 H -0.06 0.15 -0.46 -0.55 8.42 7.50 1xsoB1 LYS 134 HA 0.07 0.23 0.99 -0.75 4.32 4.86 1xsoB1 LYS 134 HB2 -0.08 -0.06 0.16 -0.04 1.87 1.85 1xsoB1 LYS 134 HB3 -0.09 -0.00 -0.02 -0.04 1.79 1.64 1xsoB1 LYS 134 HG2 -0.01 0.07 -0.03 -0.04 1.46 1.45 1xsoB1 LYS 134 HG3 -0.02 0.09 -0.12 -0.04 1.46 1.38 1xsoB1 LYS 134 HD2 -0.04 -0.07 -0.05 -0.04 1.69 1.49 1xsoB1 LYS 134 HD3 -0.04 0.02 -0.03 -0.04 1.68 1.59 1xsoB1 LYS 134 HE2 -0.01 0.05 -0.06 -0.04 2.99 2.92 1xsoB1 LYS 134 HE3 -0.02 -0.09 -0.12 -0.04 2.99 2.72 1xsoB1 THR 135 H -0.22 0.43 0.25 -0.55 8.28 8.19 1xsoB1 THR 135 HA -0.59 0.29 0.90 -0.75 4.39 4.23 1xsoB1 THR 135 HB -0.21 0.04 0.09 -0.04 4.32 4.20 1xsoB1 THR 135 HG23 -0.20 0.02 -0.13 -0.04 1.22 0.87 1xsoB1 GLY 136 H -0.36 0.36 0.18 -0.55 8.43 8.06 1xsoB1 GLY 136 HA2 -0.05 -0.03 0.42 -0.51 4.01 3.84 1xsoB1 GLY 136 HA3 -0.11 0.08 0.51 -0.51 4.01 3.98 1xsoB1 ASN 137 H -0.13 0.08 -0.37 -0.55 8.53 7.56 1xsoB1 ASN 137 HA -0.05 -0.03 0.19 -0.75 4.76 4.11 1xsoB1 ASN 137 HB2 -0.02 0.12 -0.25 -0.04 2.88 2.69 1xsoB1 ASN 137 HB3 -0.02 0.08 0.16 -0.04 2.79 2.97 1xsoB1 ASN 137 HD21 -0.02 -0.10 -0.17 -0.04 7.03 6.70 1xsoB1 ASN 137 HD22 -0.02 -0.01 -0.22 -0.04 7.74 7.45 1xsoB1 ALA 138 H -0.11 0.18 -0.38 -0.55 8.40 7.55 1xsoB1 ALA 138 HA -0.02 0.32 0.15 -0.75 4.34 4.03 1xsoB1 ALA 138 HB3 -0.18 -0.01 -0.03 -0.04 1.41 1.14 1xsoB1 GLY 139 H -0.03 -0.06 -0.37 -0.55 8.43 7.42 1xsoB1 GLY 139 HA2 0.04 -0.02 0.23 -0.51 4.01 3.76 1xsoB1 GLY 139 HA3 0.06 0.04 0.35 -0.51 4.01 3.95 1xsoB1 GLY 140 H 0.08 0.09 0.15 -0.55 8.43 8.20 1xsoB1 GLY 140 HA2 0.09 0.06 0.29 -0.51 4.01 3.95 1xsoB1 GLY 140 HA3 0.07 0.04 0.28 -0.51 4.01 3.89 1xsoB1 ARG 141 H 0.03 0.15 0.08 -0.55 8.46 8.16 1xsoB1 ARG 141 HA -0.17 0.22 0.68 -0.75 4.34 4.31 1xsoB1 ARG 141 HB2 -0.06 -0.09 0.10 -0.04 1.90 1.81 1xsoB1 ARG 141 HB3 -0.18 0.06 -0.05 -0.04 1.80 1.59 1xsoB1 ARG 141 HG2 -0.20 0.08 -0.19 -0.04 1.67 1.32 1xsoB1 ARG 141 HG3 0.04 -0.11 -0.12 -0.04 1.67 1.45 1xsoB1 ARG 141 HD2 -0.04 -0.08 -0.21 -0.04 3.22 2.85 1xsoB1 ARG 141 HD3 -0.21 0.09 -0.09 -0.04 3.22 2.97 1xsoB1 LEU 142 H -0.04 0.54 0.27 -0.55 8.37 8.59 1xsoB1 LEU 142 HA -0.00 -0.01 0.42 -0.75 4.35 4.01 1xsoB1 LEU 142 HB2 -0.02 0.13 -0.07 -0.04 1.64 1.64 1xsoB1 LEU 142 HB3 -0.01 -0.06 -0.07 -0.04 1.64 1.45 1xsoB1 LEU 142 HG 0.06 -0.02 -0.28 -0.04 1.64 1.36 1xsoB1 LEU 142 HD13 0.02 0.03 -0.18 -0.04 0.93 0.76 1xsoB1 LEU 142 HD23 0.03 -0.03 -0.10 -0.04 0.89 0.75 1xsoB1 ALA 143 H -0.06 0.38 0.10 -0.55 8.40 8.28 1xsoB1 ALA 143 HA -0.02 0.19 0.43 -0.75 4.34 4.18 1xsoB1 ALA 143 HB3 -0.00 0.02 -0.37 -0.04 1.41 1.01 1xsoB1 CYS 144 H -0.02 0.63 0.39 -0.55 8.50 8.95 1xsoB1 CYS 144 HA -0.02 0.36 0.89 -0.75 4.58 5.05 1xsoB1 CYS 144 HB2 -0.06 0.07 0.01 -0.04 2.97 2.94 1xsoB1 CYS 144 HB3 -0.10 -0.02 -0.22 -0.04 2.97 2.59 1xsoB1 GLY 145 H -0.00 0.50 0.30 -0.55 8.43 8.68 1xsoB1 GLY 145 HA2 -0.00 0.04 0.65 -0.51 4.01 4.19 1xsoB1 GLY 145 HA3 0.02 0.22 0.32 -0.51 4.01 4.06 1xsoB1 VAL 146 H -0.01 0.13 0.18 -0.55 8.24 7.99 1xsoB1 VAL 146 HA -0.03 0.28 0.71 -0.75 4.13 4.34 1xsoB1 VAL 146 HB -0.02 -0.05 0.11 -0.04 2.12 2.12 1xsoB1 VAL 146 HG13 -0.04 0.04 -0.10 -0.04 0.97 0.84 1xsoB1 VAL 146 HG23 -0.01 -0.01 -0.11 -0.04 0.95 0.78 1xsoB1 ILE 147 H -0.09 0.62 0.33 -0.55 8.25 8.56 1xsoB1 ILE 147 HA -0.05 0.23 0.68 -0.75 4.18 4.29 1xsoB1 ILE 147 HB -0.23 0.04 0.20 -0.04 1.89 1.86 1xsoB1 ILE 147 HG12 -0.05 -0.03 -0.18 -0.04 1.49 1.18 1xsoB1 ILE 147 HG13 -0.07 0.03 -0.02 -0.04 1.21 1.11 1xsoB1 ILE 147 HG23 -0.40 -0.03 -0.23 -0.04 0.93 0.24 1xsoB1 ILE 147 HD13 -0.32 0.00 -0.21 -0.04 0.88 0.31 1xsoB1 GLY 148 H -0.05 0.67 0.46 -0.55 8.43 8.96 1xsoB1 GLY 148 HA2 -0.20 0.10 0.96 -0.51 4.01 4.36 1xsoB1 GLY 148 HA3 -0.05 0.05 0.39 -0.51 4.01 3.89 1xsoB1 TYR 149 H -0.05 0.08 0.21 -0.55 8.29 7.98 1xsoB1 TYR 149 HA 0.02 0.19 0.67 -0.75 4.56 4.69 1xsoB1 TYR 149 HB2 0.01 -0.07 0.12 -0.04 3.06 3.08 1xsoB1 TYR 149 HB3 0.01 0.07 0.04 -0.04 2.98 3.06 1xsoB1 TYR 149 HD2 0.00 0.05 0.11 -0.04 7.15 7.27 1xsoB1 TYR 149 HE2 -0.01 0.03 0.04 -0.04 6.85 6.88 1xsoB1 SER 150 H 0.17 0.63 0.28 -0.55 8.46 9.00 1xsoB1 SER 150 HA 0.09 0.17 0.91 -0.75 4.49 4.91 1xsoB1 SER 150 HB2 0.10 0.00 -0.01 -0.04 3.95 4.00 1xsoB1 SER 150 HB3 0.09 -0.02 -0.26 -0.04 3.93 3.69 1xsoB1 PRO 151 HA 0.04 0.13 0.33 -0.51 4.44 4.43 1xsoB1 PRO 151 HB2 0.03 0.03 0.07 -0.04 2.28 2.37 1xsoB1 PRO 151 HB3 0.03 0.03 0.06 -0.04 2.02 2.10 1xsoB1 PRO 151 HG2 0.04 0.04 0.05 -0.04 2.03 2.12 1xsoB1 PRO 151 HG3 0.04 0.04 0.05 -0.04 2.03 2.12 1xsoB1 PRO 151 HD2 0.07 0.11 0.16 -0.04 3.68 3.98 1xsoB1 PRO 151 HD3 0.06 0.16 0.12 -0.04 3.65 3.95