============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 32 0.840 -0.826 5.181 11.285 -99.200 -91.000 TRP 39 1.040 9.632 3.369 -0.717 -99.200 -91.000 TRP6 39 1.020 8.810 2.098 1.140 -99.200 -91.000 PHE 52 1.000 -3.061 6.563 -2.309 -99.200 -91.000 PHE 73 1.000 2.367 -0.667 -8.542 -99.200 -91.000 PHE 76 1.000 -1.784 9.330 -8.457 -99.200 -91.000 PHE 78 1.000 4.023 12.603 -0.175 -99.200 -91.000 TRP 83 1.040 9.332 7.023 -11.195 -99.200 -91.000 TRP6 83 1.020 9.917 4.934 -12.199 -99.200 -91.000 PHE 112 1.000 1.096 -8.720 -8.590 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o5pA9 ALA 1 HA -0.00 -0.10 0.20 -0.75 4.34 3.68 1o5pA9 ALA 1 HB3 -0.01 -0.02 0.01 -0.04 1.41 1.35 1o5pA9 ALA 2 H -0.00 0.08 0.10 -0.55 8.40 8.03 1o5pA9 ALA 2 HA 0.00 0.23 1.00 -0.75 4.34 4.82 1o5pA9 ALA 2 HB3 0.00 -0.02 0.05 -0.04 1.41 1.40 1o5pA9 PRO 3 HA 0.01 -0.04 0.41 -0.51 4.44 4.31 1o5pA9 PRO 3 HB2 0.04 -0.12 -0.07 -0.04 2.28 2.10 1o5pA9 PRO 3 HB3 0.04 -0.06 -0.14 -0.04 2.02 1.82 1o5pA9 PRO 3 HG2 0.03 -0.09 0.10 -0.04 2.03 2.03 1o5pA9 PRO 3 HG3 0.03 0.04 0.19 -0.04 2.03 2.24 1o5pA9 PRO 3 HD2 0.01 0.00 0.27 -0.04 3.68 3.92 1o5pA9 PRO 3 HD3 0.01 0.20 0.31 -0.04 3.65 4.13 1o5pA9 THR 4 H 0.02 0.14 0.24 -0.55 8.28 8.14 1o5pA9 THR 4 HA 0.02 0.01 0.39 -0.75 4.39 4.05 1o5pA9 THR 4 HB 0.01 0.15 0.20 -0.04 4.32 4.63 1o5pA9 THR 4 HG23 0.00 0.06 -0.25 -0.04 1.22 0.99 1o5pA9 ALA 5 H 0.00 0.23 0.14 -0.55 8.40 8.23 1o5pA9 ALA 5 HA 0.00 0.01 0.64 -0.75 4.34 4.24 1o5pA9 ALA 5 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1o5pA9 THR 6 H -0.01 0.20 -0.02 -0.55 8.28 7.91 1o5pA9 THR 6 HA -0.01 0.17 1.03 -0.75 4.39 4.83 1o5pA9 THR 6 HB -0.01 -0.03 -0.05 -0.04 4.32 4.19 1o5pA9 THR 6 HG23 -0.01 -0.01 0.03 -0.04 1.22 1.19 1o5pA9 VAL 7 H -0.02 0.23 0.18 -0.55 8.24 8.07 1o5pA9 VAL 7 HA -0.02 0.51 1.20 -0.75 4.13 5.06 1o5pA9 VAL 7 HB -0.03 -0.04 0.02 -0.04 2.12 2.03 1o5pA9 VAL 7 HG13 -0.04 0.03 -0.21 -0.04 0.97 0.72 1o5pA9 VAL 7 HG23 -0.02 0.01 -0.16 -0.04 0.95 0.74 1o5pA9 THR 8 H -0.03 0.63 0.23 -0.55 8.28 8.56 1o5pA9 THR 8 HA -0.04 -0.14 0.26 -0.75 4.39 3.71 1o5pA9 THR 8 HB -0.02 -0.01 -0.36 -0.04 4.32 3.89 1o5pA9 THR 8 HG23 -0.02 -0.02 -0.15 -0.04 1.22 0.98 1o5pA9 PRO 9 HA -0.04 0.05 0.43 -0.51 4.44 4.36 1o5pA9 PRO 9 HB2 -0.06 0.21 -0.03 -0.04 2.28 2.36 1o5pA9 PRO 9 HB3 -0.04 0.01 0.15 -0.04 2.02 2.09 1o5pA9 PRO 9 HG2 -0.03 0.11 0.05 -0.04 2.03 2.12 1o5pA9 PRO 9 HG3 -0.02 0.02 0.12 -0.04 2.03 2.11 1o5pA9 PRO 9 HD2 -0.03 0.09 0.34 -0.04 3.68 4.04 1o5pA9 PRO 9 HD3 -0.02 0.15 0.45 -0.04 3.65 4.18 1o5pA9 SER 10 H -0.07 0.13 0.19 -0.55 8.46 8.16 1o5pA9 SER 10 HA -0.11 0.16 0.56 -0.75 4.49 4.35 1o5pA9 SER 10 HB2 -0.10 0.23 0.09 -0.04 3.95 4.13 1o5pA9 SER 10 HB3 -0.07 0.05 0.02 -0.04 3.93 3.89 1o5pA9 SER 11 H -0.12 0.07 0.05 -0.55 8.46 7.91 1o5pA9 SER 11 HA -0.41 0.41 0.98 -0.75 4.49 4.72 1o5pA9 SER 11 HB2 -0.11 0.02 -0.06 -0.04 3.95 3.76 1o5pA9 SER 11 HB3 -0.18 -0.08 -0.02 -0.04 3.93 3.61 1o5pA9 GLY 12 H -0.18 0.18 0.17 -0.55 8.43 8.05 1o5pA9 GLY 12 HA2 -0.02 -0.07 0.34 -0.51 4.01 3.76 1o5pA9 GLY 12 HA3 -0.04 0.15 0.54 -0.51 4.01 4.15 1o5pA9 LEU 13 H -0.07 -0.02 0.01 -0.55 8.37 7.75 1o5pA9 LEU 13 HA 0.02 0.21 0.62 -0.75 4.35 4.45 1o5pA9 LEU 13 HB2 0.21 -0.15 0.03 -0.04 1.64 1.69 1o5pA9 LEU 13 HB3 0.15 0.13 -0.07 -0.04 1.64 1.80 1o5pA9 LEU 13 HG -0.19 -0.16 -0.54 -0.04 1.64 0.71 1o5pA9 LEU 13 HD13 -0.10 0.04 -0.19 -0.04 0.93 0.64 1o5pA9 LEU 13 HD23 -0.03 0.07 -0.26 -0.04 0.89 0.63 1o5pA9 SER 14 H 0.27 -0.13 0.06 -0.55 8.46 8.11 1o5pA9 SER 14 HA 0.14 -0.07 0.37 -0.75 4.49 4.18 1o5pA9 SER 14 HB2 0.06 -0.05 -0.05 -0.04 3.95 3.86 1o5pA9 SER 14 HB3 0.06 0.23 -0.63 -0.04 3.93 3.55 1o5pA9 ASP 15 H 0.01 0.09 0.11 -0.55 8.40 8.07 1o5pA9 ASP 15 HA -0.06 -0.11 0.40 -0.75 4.63 4.11 1o5pA9 ASP 15 HB2 -0.03 0.05 0.04 -0.04 2.71 2.73 1o5pA9 ASP 15 HB3 -0.06 -0.08 0.17 -0.04 2.70 2.69 1o5pA9 GLY 16 H 0.01 0.08 0.20 -0.55 8.43 8.17 1o5pA9 GLY 16 HA2 0.02 -0.05 0.27 -0.51 4.01 3.74 1o5pA9 GLY 16 HA3 0.01 0.17 0.92 -0.51 4.01 4.61 1o5pA9 THR 17 H 0.05 0.21 0.14 -0.55 8.28 8.12 1o5pA9 THR 17 HA 0.02 0.20 1.01 -0.75 4.39 4.87 1o5pA9 THR 17 HB 0.04 0.21 0.14 -0.04 4.32 4.67 1o5pA9 THR 17 HG23 0.06 -0.04 -0.10 -0.04 1.22 1.10 1o5pA9 VAL 18 H 0.01 0.19 0.23 -0.55 8.24 8.12 1o5pA9 VAL 18 HA 0.01 0.22 1.22 -0.75 4.13 4.83 1o5pA9 VAL 18 HB 0.01 -0.05 0.07 -0.04 2.12 2.10 1o5pA9 VAL 18 HG13 0.00 -0.03 -0.19 -0.04 0.97 0.71 1o5pA9 VAL 18 HG23 0.01 0.01 -0.35 -0.04 0.95 0.59 1o5pA9 VAL 19 H -0.00 0.59 0.39 -0.55 8.24 8.67 1o5pA9 VAL 19 HA -0.02 0.23 0.91 -0.75 4.13 4.51 1o5pA9 VAL 19 HB -0.03 -0.00 -0.17 -0.04 2.12 1.88 1o5pA9 VAL 19 HG13 -0.03 0.09 -0.20 -0.04 0.97 0.78 1o5pA9 VAL 19 HG23 -0.02 -0.03 -0.12 -0.04 0.95 0.74 1o5pA9 LYS 20 H -0.02 0.69 0.21 -0.55 8.42 8.74 1o5pA9 LYS 20 HA -0.01 0.13 1.01 -0.75 4.32 4.69 1o5pA9 LYS 20 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.83 1o5pA9 LYS 20 HB3 -0.02 0.07 0.27 -0.04 1.79 2.07 1o5pA9 LYS 20 HG2 -0.01 -0.04 -0.13 -0.04 1.46 1.24 1o5pA9 LYS 20 HG3 -0.01 0.14 -0.21 -0.04 1.46 1.34 1o5pA9 LYS 20 HD2 -0.01 -0.01 -0.10 -0.04 1.69 1.52 1o5pA9 LYS 20 HD3 -0.01 -0.02 -0.07 -0.04 1.68 1.53 1o5pA9 LYS 20 HE2 -0.01 0.02 -0.29 -0.04 2.99 2.67 1o5pA9 LYS 20 HE3 -0.01 -0.03 -0.19 -0.04 2.99 2.72 1o5pA9 VAL 21 H -0.02 0.47 0.28 -0.55 8.24 8.43 1o5pA9 VAL 21 HA -0.02 0.07 0.90 -0.75 4.13 4.33 1o5pA9 VAL 21 HB -0.03 -0.06 -0.12 -0.04 2.12 1.87 1o5pA9 VAL 21 HG13 -0.03 0.03 -0.07 -0.04 0.97 0.86 1o5pA9 VAL 21 HG23 -0.03 -0.02 -0.27 -0.04 0.95 0.59 1o5pA9 ALA 22 H -0.01 0.18 -0.03 -0.55 8.40 7.99 1o5pA9 ALA 22 HA -0.01 0.42 1.18 -0.75 4.34 5.18 1o5pA9 ALA 22 HB3 -0.01 0.00 -0.01 -0.04 1.41 1.35 1o5pA9 GLY 23 H -0.00 0.41 0.31 -0.55 8.43 8.60 1o5pA9 GLY 23 HA2 0.01 0.34 1.18 -0.51 4.01 5.04 1o5pA9 GLY 23 HA3 0.02 0.01 0.39 -0.51 4.01 3.91 1o5pA9 ALA 24 H 0.01 0.62 0.16 -0.55 8.40 8.63 1o5pA9 ALA 24 HA -0.01 0.05 0.71 -0.75 4.34 4.33 1o5pA9 ALA 24 HB3 -0.01 0.01 -0.15 -0.04 1.41 1.23 1o5pA9 GLY 25 H -0.02 0.03 -0.34 -0.55 8.43 7.54 1o5pA9 GLY 25 HA2 -0.02 0.07 0.06 -0.51 4.01 3.60 1o5pA9 GLY 25 HA3 -0.00 0.22 0.07 -0.51 4.01 3.78 1o5pA9 LEU 26 H -0.04 0.15 -0.02 -0.55 8.37 7.91 1o5pA9 LEU 26 HA 0.03 0.10 0.63 -0.75 4.35 4.36 1o5pA9 LEU 26 HB2 -0.31 -0.03 -0.04 -0.04 1.64 1.23 1o5pA9 LEU 26 HB3 0.01 -0.04 0.12 -0.04 1.64 1.70 1o5pA9 LEU 26 HG -0.03 0.27 -0.03 -0.04 1.64 1.80 1o5pA9 LEU 26 HD13 -0.00 -0.05 -0.12 -0.04 0.93 0.72 1o5pA9 LEU 26 HD23 0.07 -0.01 -0.01 -0.04 0.89 0.91 1o5pA9 GLN 27 H -0.05 0.06 0.13 -0.55 8.47 8.06 1o5pA9 GLN 27 HA -0.03 0.06 0.32 -0.75 4.36 3.95 1o5pA9 GLN 27 HB2 0.01 -0.06 0.18 -0.04 2.15 2.24 1o5pA9 GLN 27 HB3 -0.07 -0.01 -0.05 -0.04 2.02 1.86 1o5pA9 GLN 27 HG2 0.07 -0.00 -0.02 -0.04 2.40 2.40 1o5pA9 GLN 27 HG3 0.02 0.07 0.00 -0.04 2.39 2.44 1o5pA9 GLN 27 HE21 0.04 0.06 -0.03 -0.04 6.97 7.00 1o5pA9 GLN 27 HE22 0.09 0.01 0.03 -0.04 7.69 7.78 1o5pA9 ALA 28 H -0.05 0.13 0.18 -0.55 8.40 8.10 1o5pA9 ALA 28 HA -0.09 -0.04 -0.10 -0.75 4.34 3.35 1o5pA9 ALA 28 HB3 -0.04 -0.07 0.11 -0.04 1.41 1.37 1o5pA9 GLY 29 H -0.13 0.14 0.62 -0.55 8.43 8.52 1o5pA9 GLY 29 HA2 -0.05 -0.09 0.23 -0.51 4.01 3.59 1o5pA9 GLY 29 HA3 -0.04 0.12 0.82 -0.51 4.01 4.41 1o5pA9 THR 30 H -0.18 0.11 0.24 -0.55 8.28 7.89 1o5pA9 THR 30 HA -0.00 0.15 0.86 -0.75 4.39 4.65 1o5pA9 THR 30 HB 0.23 -0.01 -0.01 -0.04 4.32 4.49 1o5pA9 THR 30 HG23 0.03 0.01 -0.27 -0.04 1.22 0.95 1o5pA9 ALA 31 H 0.03 0.18 0.04 -0.55 8.40 8.10 1o5pA9 ALA 31 HA 0.02 -0.03 0.17 -0.75 4.34 3.74 1o5pA9 ALA 31 HB3 0.06 0.01 0.01 -0.04 1.41 1.44 1o5pA9 TYR 32 H 0.10 0.66 0.49 -0.55 8.29 9.00 1o5pA9 TYR 32 HA -0.02 0.15 0.99 -0.75 4.56 4.93 1o5pA9 TYR 32 HB2 -0.02 -0.01 0.17 -0.04 3.06 3.16 1o5pA9 TYR 32 HB3 -0.04 -0.04 0.11 -0.04 2.98 2.97 1o5pA9 TYR 32 HD2 -0.01 0.07 -0.46 -0.04 7.15 6.70 1o5pA9 TYR 32 HE2 -0.01 -0.04 0.01 -0.04 6.85 6.77 1o5pA9 ASP 33 H -0.05 1.08 0.48 -0.55 8.40 9.37 1o5pA9 ASP 33 HA -0.03 0.21 0.91 -0.75 4.63 4.96 1o5pA9 ASP 33 HB2 -0.09 0.01 -0.02 -0.04 2.71 2.57 1o5pA9 ASP 33 HB3 -0.25 -0.04 -0.12 -0.04 2.70 2.25 1o5pA9 VAL 34 H -0.16 0.50 0.06 -0.55 8.24 8.08 1o5pA9 VAL 34 HA -0.12 0.31 0.91 -0.75 4.13 4.48 1o5pA9 VAL 34 HB -0.03 -0.05 -0.38 -0.04 2.12 1.61 1o5pA9 VAL 34 HG13 -0.05 -0.03 -0.04 -0.04 0.97 0.81 1o5pA9 VAL 34 HG23 -0.04 0.03 -0.19 -0.04 0.95 0.71 1o5pA9 GLY 35 H -0.18 0.56 0.24 -0.55 8.43 8.50 1o5pA9 GLY 35 HA2 -0.10 0.16 0.40 -0.51 4.01 3.95 1o5pA9 GLY 35 HA3 -0.28 -0.03 0.16 -0.51 4.01 3.35 1o5pA9 GLN 36 H -0.00 0.12 0.10 -0.55 8.47 8.15 1o5pA9 GLN 36 HA -0.06 0.27 0.83 -0.75 4.36 4.64 1o5pA9 GLN 36 HB2 -0.09 0.06 -0.06 -0.04 2.15 2.02 1o5pA9 GLN 36 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.01 1o5pA9 GLN 36 HG2 0.20 -0.12 0.20 -0.04 2.40 2.64 1o5pA9 GLN 36 HG3 0.05 0.07 -0.23 -0.04 2.39 2.24 1o5pA9 GLN 36 HE21 -2.27 -0.02 -0.11 -0.04 6.97 4.52 1o5pA9 GLN 36 HE22 -1.03 0.40 0.05 -0.04 7.69 7.06 1o5pA9 CYS 37 H -0.09 0.58 0.26 -0.55 8.50 8.70 1o5pA9 CYS 37 HA 0.14 0.23 0.98 -0.75 4.58 5.17 1o5pA9 CYS 37 HB2 -0.39 -0.00 -0.14 -0.04 2.97 2.39 1o5pA9 CYS 37 HB3 -0.18 -0.00 -0.24 -0.04 2.97 2.50 1o5pA9 ALA 38 H -0.03 0.58 0.16 -0.55 8.40 8.56 1o5pA9 ALA 38 HA -0.04 0.18 1.05 -0.75 4.34 4.77 1o5pA9 ALA 38 HB3 0.21 0.01 -0.15 -0.04 1.41 1.43 1o5pA9 TRP 39 H 0.14 0.25 0.20 -0.55 7.97 8.02 1o5pA9 TRP 39 HA -0.10 0.38 0.99 -0.75 4.62 5.13 1o5pA9 TRP 39 HB2 -0.04 0.00 0.25 -0.04 3.23 3.41 1o5pA9 TRP 39 HB3 -0.06 -0.01 0.12 -0.04 3.23 3.24 1o5pA9 TRP 39 HD1 -0.06 0.05 -0.19 -0.04 7.22 6.98 1o5pA9 TRP 39 HE1 -0.05 0.01 -0.12 -0.04 10.20 9.99 1o5pA9 TRP 39 HE3 -0.02 0.00 0.04 -0.04 7.59 7.57 1o5pA9 TRP 39 HZ2 -0.07 0.03 -0.03 -0.04 7.44 7.33 1o5pA9 TRP 39 HZ3 -0.03 -0.03 -0.00 -0.04 7.13 7.03 1o5pA9 TRP 39 HH2 -0.05 0.05 -0.01 -0.04 7.19 7.14 1o5pA9 VAL 40 H -0.11 0.43 0.25 -0.55 8.24 8.26 1o5pA9 VAL 40 HA -0.08 0.18 0.81 -0.75 4.13 4.28 1o5pA9 VAL 40 HB -0.48 -0.00 0.13 -0.04 2.12 1.73 1o5pA9 VAL 40 HG13 -0.50 -0.02 -0.21 -0.04 0.97 0.21 1o5pA9 VAL 40 HG23 -1.10 0.01 -0.11 -0.04 0.95 -0.28 1o5pA9 ASP 41 H 0.05 0.19 -0.10 -0.55 8.40 7.99 1o5pA9 ASP 41 HA 0.01 0.09 0.30 -0.75 4.63 4.27 1o5pA9 ASP 41 HB2 -0.02 -0.05 -0.58 -0.04 2.71 2.02 1o5pA9 ASP 41 HB3 0.04 0.01 -0.07 -0.04 2.70 2.63 1o5pA9 THR 42 H 0.01 0.19 0.08 -0.55 8.28 8.00 1o5pA9 THR 42 HA -0.08 0.06 0.52 -0.75 4.39 4.14 1o5pA9 THR 42 HB -0.02 0.05 0.09 -0.04 4.32 4.40 1o5pA9 THR 42 HG23 -0.04 0.01 0.03 -0.04 1.22 1.17 1o5pA9 GLY 43 H -0.07 0.24 0.28 -0.55 8.43 8.33 1o5pA9 GLY 43 HA2 0.08 0.02 0.28 -0.51 4.01 3.88 1o5pA9 GLY 43 HA3 0.05 0.15 0.60 -0.51 4.01 4.30 1o5pA9 VAL 44 H 0.16 0.26 -0.20 -0.55 8.24 7.92 1o5pA9 VAL 44 HA 0.09 0.23 0.85 -0.75 4.13 4.55 1o5pA9 VAL 44 HB -0.11 -0.20 0.01 -0.04 2.12 1.78 1o5pA9 VAL 44 HG13 -0.13 0.03 -0.13 -0.04 0.97 0.70 1o5pA9 VAL 44 HG23 0.05 0.01 -0.54 -0.04 0.95 0.43 1o5pA9 LEU 45 H 0.10 0.20 0.02 -0.55 8.37 8.14 1o5pA9 LEU 45 HA -0.24 0.27 0.91 -0.75 4.35 4.54 1o5pA9 LEU 45 HB2 0.08 -0.02 -0.13 -0.04 1.64 1.53 1o5pA9 LEU 45 HB3 -0.00 -0.03 0.15 -0.04 1.64 1.72 1o5pA9 LEU 45 HG -0.34 -0.02 -0.26 -0.04 1.64 0.99 1o5pA9 LEU 45 HD13 -1.77 0.00 -0.27 -0.04 0.93 -1.15 1o5pA9 LEU 45 HD23 -0.25 0.01 -0.12 -0.04 0.89 0.49 1o5pA9 ALA 46 H -0.21 0.52 0.17 -0.55 8.40 8.33 1o5pA9 ALA 46 HA 0.03 0.48 0.39 -0.75 4.34 4.49 1o5pA9 ALA 46 HB3 -0.19 0.03 0.14 -0.04 1.41 1.35 1o5pA9 CYS 47 H 0.15 0.47 0.11 -0.55 8.50 8.69 1o5pA9 CYS 47 HA 0.14 0.21 1.10 -0.75 4.58 5.27 1o5pA9 CYS 47 HB2 0.11 -0.02 -0.14 -0.04 2.97 2.88 1o5pA9 CYS 47 HB3 0.47 -0.04 -0.11 -0.04 2.97 3.25 1o5pA9 ASN 48 H 0.28 0.47 0.29 -0.55 8.53 9.03 1o5pA9 ASN 48 HA 0.07 0.20 1.00 -0.75 4.76 5.27 1o5pA9 ASN 48 HB2 0.35 0.03 -0.04 -0.04 2.88 3.18 1o5pA9 ASN 48 HB3 0.33 0.06 0.24 -0.04 2.79 3.38 1o5pA9 ASN 48 HD21 0.17 0.07 0.07 -0.04 7.03 7.30 1o5pA9 ASN 48 HD22 0.09 0.06 0.03 -0.04 7.74 7.87 1o5pA9 PRO 49 HA -0.31 0.11 0.44 -0.51 4.44 4.17 1o5pA9 PRO 49 HB2 -0.26 0.06 0.17 -0.04 2.28 2.21 1o5pA9 PRO 49 HB3 -0.75 0.07 0.14 -0.04 2.02 1.44 1o5pA9 PRO 49 HG2 -0.20 0.03 0.08 -0.04 2.03 1.89 1o5pA9 PRO 49 HG3 -1.57 0.05 0.08 -0.04 2.03 0.56 1o5pA9 PRO 49 HD2 -0.05 0.04 0.24 -0.04 3.68 3.86 1o5pA9 PRO 49 HD3 -0.35 0.27 0.28 -0.04 3.65 3.81 1o5pA9 ALA 50 H 0.08 0.17 -0.83 -0.55 8.40 7.27 1o5pA9 ALA 50 HA 0.02 0.20 0.81 -0.75 4.34 4.62 1o5pA9 ALA 50 HB3 0.05 0.02 0.10 -0.04 1.41 1.53 1o5pA9 ASP 51 H 0.15 0.17 0.05 -0.55 8.40 8.22 1o5pA9 ASP 51 HA 0.03 0.17 0.86 -0.75 4.63 4.95 1o5pA9 ASP 51 HB2 0.02 -0.26 0.16 -0.04 2.71 2.60 1o5pA9 ASP 51 HB3 -0.01 0.04 0.11 -0.04 2.70 2.80 1o5pA9 PHE 52 H 0.24 -0.03 -0.11 -0.55 8.34 7.88 1o5pA9 PHE 52 HA -0.04 0.08 0.43 -0.75 4.62 4.34 1o5pA9 PHE 52 HB2 -0.09 -0.06 0.17 -0.04 3.15 3.13 1o5pA9 PHE 52 HB3 -0.05 0.04 0.15 -0.04 3.06 3.15 1o5pA9 PHE 52 HD2 -0.07 0.06 -0.07 -0.04 7.28 7.16 1o5pA9 PHE 52 HE2 -0.03 -0.03 -0.22 -0.04 7.38 7.05 1o5pA9 PHE 52 HZ 0.00 0.01 -0.16 -0.04 7.32 7.13 1o5pA9 SER 53 H -0.09 0.89 0.54 -0.55 8.46 9.25 1o5pA9 SER 53 HA 0.03 0.17 0.84 -0.75 4.49 4.78 1o5pA9 SER 53 HB2 -0.02 0.18 0.06 -0.04 3.95 4.13 1o5pA9 SER 53 HB3 -0.01 -0.13 0.09 -0.04 3.93 3.84 1o5pA9 SER 54 H 0.01 0.16 0.10 -0.55 8.46 8.18 1o5pA9 SER 54 HA 0.01 0.14 0.57 -0.75 4.49 4.45 1o5pA9 SER 54 HB2 0.03 0.14 -0.52 -0.04 3.95 3.55 1o5pA9 SER 54 HB3 0.03 -0.09 -0.12 -0.04 3.93 3.71 1o5pA9 VAL 55 H 0.03 0.58 0.26 -0.55 8.24 8.57 1o5pA9 VAL 55 HA 0.01 0.12 0.67 -0.75 4.13 4.17 1o5pA9 VAL 55 HB -0.00 0.08 -0.04 -0.04 2.12 2.12 1o5pA9 VAL 55 HG13 -0.00 -0.04 -0.18 -0.04 0.97 0.70 1o5pA9 VAL 55 HG23 -0.02 -0.02 -0.08 -0.04 0.95 0.79 1o5pA9 THR 56 H -0.02 0.17 0.11 -0.55 8.28 7.99 1o5pA9 THR 56 HA -0.08 0.19 0.66 -0.75 4.39 4.40 1o5pA9 THR 56 HB -0.03 0.02 -0.01 -0.04 4.32 4.25 1o5pA9 THR 56 HG23 -0.07 -0.03 -0.42 -0.04 1.22 0.65 1o5pA9 ALA 57 H -0.28 0.38 0.03 -0.55 8.40 7.98 1o5pA9 ALA 57 HA -0.13 -0.11 0.24 -0.75 4.34 3.59 1o5pA9 ALA 57 HB3 -0.27 0.08 -0.25 -0.04 1.41 0.93 1o5pA9 ASP 58 H -0.06 0.09 0.25 -0.55 8.40 8.12 1o5pA9 ASP 58 HA -0.04 0.14 0.23 -0.75 4.63 4.21 1o5pA9 ASP 58 HB2 -0.03 0.02 0.23 -0.04 2.71 2.89 1o5pA9 ASP 58 HB3 -0.03 0.17 0.22 -0.04 2.70 3.02 1o5pA9 ALA 59 H -0.03 0.10 0.12 -0.55 8.40 8.05 1o5pA9 ALA 59 HA -0.02 0.16 0.37 -0.75 4.34 4.09 1o5pA9 ALA 59 HB3 -0.02 -0.00 0.11 -0.04 1.41 1.46 1o5pA9 ASN 60 H -0.03 -0.15 -0.14 -0.55 8.53 7.66 1o5pA9 ASN 60 HA -0.03 0.32 0.78 -0.75 4.76 5.08 1o5pA9 ASN 60 HB2 -0.02 -0.04 -0.00 -0.04 2.88 2.78 1o5pA9 ASN 60 HB3 -0.02 -0.13 -0.12 -0.04 2.79 2.47 1o5pA9 ASN 60 HD21 -0.01 -0.05 -0.07 -0.04 7.03 6.85 1o5pA9 ASN 60 HD22 -0.01 0.10 -0.03 -0.04 7.74 7.76 1o5pA9 GLY 61 H -0.04 -0.22 -0.21 -0.55 8.43 7.41 1o5pA9 GLY 61 HA2 -0.09 -0.27 0.17 -0.51 4.01 3.32 1o5pA9 GLY 61 HA3 -0.10 0.37 0.57 -0.51 4.01 4.33 1o5pA9 SER 62 H -0.04 0.01 0.16 -0.55 8.46 8.04 1o5pA9 SER 62 HA -0.02 0.51 0.99 -0.75 4.49 5.22 1o5pA9 SER 62 HB2 -0.02 -0.06 0.18 -0.04 3.95 4.01 1o5pA9 SER 62 HB3 -0.02 0.10 0.07 -0.04 3.93 4.04 1o5pA9 ALA 63 H -0.01 0.63 0.29 -0.55 8.40 8.76 1o5pA9 ALA 63 HA -0.02 0.16 0.87 -0.75 4.34 4.60 1o5pA9 ALA 63 HB3 -0.01 0.02 -0.14 -0.04 1.41 1.24 1o5pA9 SER 64 H -0.01 0.20 0.08 -0.55 8.46 8.19 1o5pA9 SER 64 HA -0.01 0.28 1.13 -0.75 4.49 5.14 1o5pA9 SER 64 HB2 -0.01 0.07 -0.01 -0.04 3.95 3.95 1o5pA9 SER 64 HB3 -0.01 -0.06 -0.04 -0.04 3.93 3.77 1o5pA9 THR 65 H -0.01 0.73 0.30 -0.55 8.28 8.76 1o5pA9 THR 65 HA -0.01 0.08 0.76 -0.75 4.39 4.47 1o5pA9 THR 65 HB -0.00 0.01 -0.03 -0.04 4.32 4.25 1o5pA9 THR 65 HG23 -0.01 0.02 -0.18 -0.04 1.22 1.00 1o5pA9 SER 66 H -0.00 0.10 0.18 -0.55 8.46 8.20 1o5pA9 SER 66 HA -0.01 0.22 1.02 -0.75 4.49 4.97 1o5pA9 SER 66 HB2 -0.00 0.06 0.01 -0.04 3.95 3.98 1o5pA9 SER 66 HB3 -0.00 -0.05 0.03 -0.04 3.93 3.86 1o5pA9 LEU 67 H -0.01 0.67 0.40 -0.55 8.37 8.88 1o5pA9 LEU 67 HA 0.01 0.17 0.79 -0.75 4.35 4.56 1o5pA9 LEU 67 HB2 -0.01 -0.08 -0.11 -0.04 1.64 1.40 1o5pA9 LEU 67 HB3 0.00 -0.04 0.22 -0.04 1.64 1.79 1o5pA9 LEU 67 HG -0.01 -0.11 -0.54 -0.04 1.64 0.94 1o5pA9 LEU 67 HD13 -0.04 -0.03 -0.23 -0.04 0.93 0.59 1o5pA9 LEU 67 HD23 -0.01 0.02 -0.22 -0.04 0.89 0.63 1o5pA9 THR 68 H 0.02 0.42 0.23 -0.55 8.28 8.40 1o5pA9 THR 68 HA 0.02 0.28 1.15 -0.75 4.39 5.08 1o5pA9 THR 68 HB 0.02 0.11 -0.01 -0.04 4.32 4.40 1o5pA9 THR 68 HG23 0.02 0.01 -0.03 -0.04 1.22 1.18 1o5pA9 VAL 69 H 0.03 0.38 0.18 -0.55 8.24 8.28 1o5pA9 VAL 69 HA 0.01 0.12 0.86 -0.75 4.13 4.37 1o5pA9 VAL 69 HB -0.02 0.04 -0.08 -0.04 2.12 2.02 1o5pA9 VAL 69 HG13 -0.01 0.00 -0.32 -0.04 0.97 0.61 1o5pA9 VAL 69 HG23 0.04 -0.01 -0.11 -0.04 0.95 0.83 1o5pA9 ARG 70 H -0.10 0.26 0.08 -0.55 8.46 8.14 1o5pA9 ARG 70 HA -0.11 0.14 0.57 -0.75 4.34 4.18 1o5pA9 ARG 70 HB2 -0.18 -0.16 0.08 -0.04 1.90 1.60 1o5pA9 ARG 70 HB3 -0.04 -0.20 -0.01 -0.04 1.80 1.51 1o5pA9 ARG 70 HG2 -0.00 0.01 -0.24 -0.04 1.67 1.40 1o5pA9 ARG 70 HG3 -0.03 0.15 -0.12 -0.04 1.67 1.63 1o5pA9 ARG 70 HD2 -0.03 0.06 -0.11 -0.04 3.22 3.10 1o5pA9 ARG 70 HD3 -0.02 -0.07 -0.10 -0.04 3.22 2.98 1o5pA9 ARG 71 H -0.68 0.02 0.02 -0.55 8.46 7.27 1o5pA9 ARG 71 HA -0.87 0.10 0.31 -0.75 4.34 3.13 1o5pA9 ARG 71 HB2 -0.18 -0.08 0.15 -0.04 1.90 1.75 1o5pA9 ARG 71 HB3 -0.47 0.09 0.08 -0.04 1.80 1.46 1o5pA9 ARG 71 HG2 -0.22 0.03 0.11 -0.04 1.67 1.54 1o5pA9 ARG 71 HG3 -0.22 0.04 0.12 -0.04 1.67 1.57 1o5pA9 ARG 71 HD2 -0.05 0.03 0.09 -0.04 3.22 3.25 1o5pA9 ARG 71 HD3 -0.06 0.02 0.08 -0.04 3.22 3.22 1o5pA9 SER 72 H -0.06 0.06 0.08 -0.55 8.46 7.99 1o5pA9 SER 72 HA 0.24 0.22 0.23 -0.75 4.49 4.43 1o5pA9 SER 72 HB2 0.06 0.02 -0.14 -0.04 3.95 3.85 1o5pA9 SER 72 HB3 0.07 0.05 -0.17 -0.04 3.93 3.84 1o5pA9 PHE 73 H 0.18 0.30 -0.01 -0.55 8.34 8.27 1o5pA9 PHE 73 HA 0.01 0.00 0.51 -0.75 4.62 4.39 1o5pA9 PHE 73 HB2 0.02 -0.09 0.04 -0.04 3.15 3.09 1o5pA9 PHE 73 HB3 -0.02 0.18 -0.28 -0.04 3.06 2.90 1o5pA9 PHE 73 HD2 0.01 -0.08 0.09 -0.04 7.28 7.25 1o5pA9 PHE 73 HE2 -0.01 -0.08 -0.24 -0.04 7.38 7.02 1o5pA9 PHE 73 HZ -0.02 -0.10 -0.19 -0.04 7.32 6.97 1o5pA9 GLU 74 H 0.11 0.12 0.08 -0.55 8.60 8.37 1o5pA9 GLU 74 HA 0.05 -0.08 0.28 -0.75 4.29 3.79 1o5pA9 GLU 74 HB2 0.11 -0.06 0.26 -0.04 2.09 2.35 1o5pA9 GLU 74 HB3 0.35 0.04 0.11 -0.04 1.99 2.45 1o5pA9 GLU 74 HG2 0.10 -0.04 0.05 -0.04 2.34 2.40 1o5pA9 GLU 74 HG3 0.11 0.04 0.07 -0.04 2.34 2.52 1o5pA9 GLY 75 H 0.01 0.13 0.08 -0.55 8.43 8.11 1o5pA9 GLY 75 HA2 -0.18 0.25 0.45 -0.51 4.01 4.02 1o5pA9 GLY 75 HA3 0.00 0.04 0.43 -0.51 4.01 3.97 1o5pA9 PHE 76 H 0.38 0.66 -0.35 -0.55 8.34 8.48 1o5pA9 PHE 76 HA 0.01 -0.10 0.39 -0.75 4.62 4.17 1o5pA9 PHE 76 HB2 0.00 0.17 0.14 -0.04 3.15 3.42 1o5pA9 PHE 76 HB3 0.01 0.02 -0.06 -0.04 3.06 2.99 1o5pA9 PHE 76 HD2 -0.08 -0.01 -0.02 -0.04 7.28 7.13 1o5pA9 PHE 76 HE2 -0.09 -0.01 0.00 -0.04 7.38 7.24 1o5pA9 PHE 76 HZ -0.08 0.01 0.00 -0.04 7.32 7.21 1o5pA9 LEU 77 H -0.01 0.15 0.44 -0.55 8.37 8.41 1o5pA9 LEU 77 HA 0.13 0.18 0.65 -0.75 4.35 4.56 1o5pA9 LEU 77 HB2 0.15 -0.15 0.01 -0.04 1.64 1.61 1o5pA9 LEU 77 HB3 0.08 -0.04 0.07 -0.04 1.64 1.71 1o5pA9 LEU 77 HG 0.15 0.00 -0.11 -0.04 1.64 1.65 1o5pA9 LEU 77 HD13 0.14 -0.01 -0.14 -0.04 0.93 0.88 1o5pA9 LEU 77 HD23 0.29 -0.00 -0.16 -0.04 0.89 0.97 1o5pA9 PHE 78 H 0.26 0.27 0.19 -0.55 8.34 8.50 1o5pA9 PHE 78 HA 0.09 0.03 0.36 -0.75 4.62 4.35 1o5pA9 PHE 78 HB2 0.07 0.05 0.17 -0.04 3.15 3.41 1o5pA9 PHE 78 HB3 0.07 0.01 0.23 -0.04 3.06 3.33 1o5pA9 PHE 78 HD2 0.09 0.00 0.03 -0.04 7.28 7.36 1o5pA9 PHE 78 HE2 0.07 0.00 -0.04 -0.04 7.38 7.37 1o5pA9 PHE 78 HZ 0.05 0.01 -0.05 -0.04 7.32 7.29 1o5pA9 ASP 79 H -0.03 0.95 0.21 -0.55 8.40 8.98 1o5pA9 ASP 79 HA -0.10 0.16 0.59 -0.75 4.63 4.52 1o5pA9 ASP 79 HB2 0.01 -0.02 0.15 -0.04 2.71 2.82 1o5pA9 ASP 79 HB3 0.06 0.13 -0.12 -0.04 2.70 2.72 1o5pA9 GLY 80 H -0.11 0.18 0.21 -0.55 8.43 8.16 1o5pA9 GLY 80 HA2 -0.09 -0.00 0.39 -0.51 4.01 3.79 1o5pA9 GLY 80 HA3 -0.07 0.16 0.68 -0.51 4.01 4.27 1o5pA9 THR 81 H -0.04 0.08 -0.62 -0.55 8.28 7.15 1o5pA9 THR 81 HA -0.09 0.17 0.81 -0.75 4.39 4.53 1o5pA9 THR 81 HB -0.03 0.07 -0.07 -0.04 4.32 4.25 1o5pA9 THR 81 HG23 -0.05 0.02 -0.03 -0.04 1.22 1.12 1o5pA9 ARG 82 H -0.11 0.18 0.16 -0.55 8.46 8.14 1o5pA9 ARG 82 HA -0.12 -0.04 0.92 -0.75 4.34 4.35 1o5pA9 ARG 82 HB2 -0.24 -0.06 0.00 -0.04 1.90 1.57 1o5pA9 ARG 82 HB3 -0.29 0.07 0.03 -0.04 1.80 1.57 1o5pA9 ARG 82 HG2 -0.11 0.04 0.08 -0.04 1.67 1.64 1o5pA9 ARG 82 HG3 -0.09 -0.10 -0.20 -0.04 1.67 1.24 1o5pA9 ARG 82 HD2 -0.15 0.04 0.02 -0.04 3.22 3.10 1o5pA9 ARG 82 HD3 -0.10 0.03 -0.01 -0.04 3.22 3.10 1o5pA9 TRP 83 H 0.17 0.45 0.14 -0.55 7.97 8.20 1o5pA9 TRP 83 HA -0.04 0.12 0.52 -0.75 4.62 4.46 1o5pA9 TRP 83 HB2 -0.03 0.06 0.08 -0.04 3.23 3.30 1o5pA9 TRP 83 HB3 -0.06 0.03 0.03 -0.04 3.23 3.19 1o5pA9 TRP 83 HD1 0.00 -0.01 -0.08 -0.04 7.22 7.10 1o5pA9 TRP 83 HE1 0.02 0.01 -0.05 -0.04 10.20 10.13 1o5pA9 TRP 83 HE3 -0.05 0.02 -0.27 -0.04 7.59 7.25 1o5pA9 TRP 83 HZ2 0.02 0.03 -0.02 -0.04 7.44 7.42 1o5pA9 TRP 83 HZ3 -0.01 -0.05 -0.08 -0.04 7.13 6.95 1o5pA9 TRP 83 HH2 0.01 0.01 -0.02 -0.04 7.19 7.15 1o5pA9 GLY 84 H 0.07 -0.06 -0.16 -0.55 8.43 7.73 1o5pA9 GLY 84 HA2 -0.03 0.00 0.20 -0.51 4.01 3.67 1o5pA9 GLY 84 HA3 -0.06 0.30 0.76 -0.51 4.01 4.50 1o5pA9 THR 85 H 0.00 0.17 0.03 -0.55 8.28 7.94 1o5pA9 THR 85 HA -0.01 0.00 0.20 -0.75 4.39 3.83 1o5pA9 THR 85 HB 0.04 -0.02 -0.10 -0.04 4.32 4.19 1o5pA9 THR 85 HG23 0.03 0.01 -0.12 -0.04 1.22 1.09 1o5pA9 VAL 86 H -0.20 0.49 0.18 -0.55 8.24 8.16 1o5pA9 VAL 86 HA 0.14 0.05 0.40 -0.75 4.13 3.97 1o5pA9 VAL 86 HB -1.05 0.18 0.14 -0.04 2.12 1.35 1o5pA9 VAL 86 HG13 -0.05 0.00 -0.25 -0.04 0.97 0.64 1o5pA9 VAL 86 HG23 -0.08 -0.01 -0.03 -0.04 0.95 0.79 1o5pA9 ASP 87 H 0.14 0.25 0.16 -0.55 8.40 8.40 1o5pA9 ASP 87 HA 0.13 -0.06 0.33 -0.75 4.63 4.28 1o5pA9 ASP 87 HB2 0.11 0.09 0.18 -0.04 2.71 3.05 1o5pA9 ASP 87 HB3 0.09 -0.10 0.03 -0.04 2.70 2.67 1o5pA9 CYS 88 H 0.14 0.20 -0.56 -0.55 8.50 7.73 1o5pA9 CYS 88 HA 0.21 0.09 0.26 -0.75 4.58 4.38 1o5pA9 CYS 88 HB2 -0.29 0.56 0.23 -0.04 2.97 3.43 1o5pA9 CYS 88 HB3 -0.21 -0.16 -0.05 -0.04 2.97 2.51 1o5pA9 THR 89 H 0.06 -0.12 -0.83 -0.55 8.28 6.84 1o5pA9 THR 89 HA 0.09 0.17 0.56 -0.75 4.39 4.47 1o5pA9 THR 89 HB 0.05 0.05 0.10 -0.04 4.32 4.49 1o5pA9 THR 89 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.17 1o5pA9 THR 90 H 0.10 0.35 -0.38 -0.55 8.28 7.81 1o5pA9 THR 90 HA 0.07 0.18 0.90 -0.75 4.39 4.78 1o5pA9 THR 90 HB 0.09 -0.01 0.04 -0.04 4.32 4.40 1o5pA9 THR 90 HG23 0.09 -0.05 -0.15 -0.04 1.22 1.07 1o5pA9 ALA 91 H 0.11 0.16 0.05 -0.55 8.40 8.17 1o5pA9 ALA 91 HA 0.07 0.20 0.75 -0.75 4.34 4.60 1o5pA9 ALA 91 HB3 0.05 0.01 -0.07 -0.04 1.41 1.37 1o5pA9 ALA 92 H 0.08 0.16 0.09 -0.55 8.40 8.19 1o5pA9 ALA 92 HA 0.08 0.24 0.86 -0.75 4.34 4.77 1o5pA9 ALA 92 HB3 0.07 0.00 0.06 -0.04 1.41 1.50 1o5pA9 CYS 93 H 0.06 0.25 0.09 -0.55 8.50 8.36 1o5pA9 CYS 93 HA 0.06 0.12 0.74 -0.75 4.58 4.75 1o5pA9 CYS 93 HB2 -0.17 -0.03 0.00 -0.04 2.97 2.74 1o5pA9 CYS 93 HB3 -0.24 0.02 -0.21 -0.04 2.97 2.51 1o5pA9 GLN 94 H -0.05 0.45 0.30 -0.55 8.47 8.62 1o5pA9 GLN 94 HA -0.03 0.32 0.80 -0.75 4.36 4.70 1o5pA9 GLN 94 HB2 -0.04 0.04 0.03 -0.04 2.15 2.14 1o5pA9 GLN 94 HB3 -0.02 -0.16 -0.37 -0.04 2.02 1.43 1o5pA9 GLN 94 HG2 0.05 0.05 -0.60 -0.04 2.40 1.85 1o5pA9 GLN 94 HG3 0.02 -0.00 -0.46 -0.04 2.39 1.91 1o5pA9 GLN 94 HE21 0.08 -0.03 -0.41 -0.04 6.97 6.58 1o5pA9 GLN 94 HE22 0.19 -0.01 -0.00 -0.04 7.69 7.83 1o5pA9 VAL 95 H -0.05 0.76 0.29 -0.55 8.24 8.69 1o5pA9 VAL 95 HA -0.08 0.27 0.92 -0.75 4.13 4.49 1o5pA9 VAL 95 HB -0.05 -0.03 0.18 -0.04 2.12 2.18 1o5pA9 VAL 95 HG13 -0.05 -0.01 -0.22 -0.04 0.97 0.66 1o5pA9 VAL 95 HG23 -0.06 0.01 -0.14 -0.04 0.95 0.71 1o5pA9 GLY 96 H -0.10 0.50 0.26 -0.55 8.43 8.54 1o5pA9 GLY 96 HA2 -0.04 0.12 0.71 -0.51 4.01 4.30 1o5pA9 GLY 96 HA3 -0.05 0.07 0.28 -0.51 4.01 3.80 1o5pA9 LEU 97 H -0.03 0.28 0.07 -0.55 8.37 8.14 1o5pA9 LEU 97 HA -0.09 0.36 1.04 -0.75 4.35 4.90 1o5pA9 LEU 97 HB2 0.07 -0.08 -0.02 -0.04 1.64 1.58 1o5pA9 LEU 97 HB3 0.04 0.11 0.07 -0.04 1.64 1.83 1o5pA9 LEU 97 HG -0.01 -0.18 -0.38 -0.04 1.64 1.03 1o5pA9 LEU 97 HD13 0.05 0.02 0.00 -0.04 0.93 0.96 1o5pA9 LEU 97 HD23 0.02 -0.01 -0.24 -0.04 0.89 0.62 1o5pA9 SER 98 H -0.12 0.41 0.32 -0.55 8.46 8.53 1o5pA9 SER 98 HA -0.37 -0.01 0.34 -0.75 4.49 3.69 1o5pA9 SER 98 HB2 -0.16 0.26 -0.42 -0.04 3.95 3.59 1o5pA9 SER 98 HB3 -0.19 0.01 -0.20 -0.04 3.93 3.51 1o5pA9 ASP 99 H -0.35 0.15 -0.05 -0.55 8.40 7.60 1o5pA9 ASP 99 HA -0.14 0.31 1.04 -0.75 4.63 5.09 1o5pA9 ASP 99 HB2 0.03 0.12 0.14 -0.04 2.71 2.97 1o5pA9 ASP 99 HB3 -0.69 0.01 0.04 -0.04 2.70 2.03 1o5pA9 ALA 100 H 0.00 0.21 0.09 -0.55 8.40 8.16 1o5pA9 ALA 100 HA -0.01 0.24 0.83 -0.75 4.34 4.64 1o5pA9 ALA 100 HB3 0.07 0.02 0.09 -0.04 1.41 1.55 1o5pA9 ALA 101 H -0.04 -0.01 -0.21 -0.55 8.40 7.60 1o5pA9 ALA 101 HA 0.02 0.26 0.93 -0.75 4.34 4.79 1o5pA9 ALA 101 HB3 0.01 -0.00 0.05 -0.04 1.41 1.43 1o5pA9 GLY 102 H -0.06 -0.06 0.03 -0.55 8.43 7.80 1o5pA9 GLY 102 HA2 -0.03 0.07 0.32 -0.51 4.01 3.86 1o5pA9 GLY 102 HA3 -0.02 0.10 0.42 -0.51 4.01 4.00 1o5pA9 ASN 103 H -0.06 0.14 0.20 -0.55 8.53 8.27 1o5pA9 ASN 103 HA -0.05 0.14 0.49 -0.75 4.76 4.59 1o5pA9 ASN 103 HB2 -0.02 -0.07 -0.37 -0.04 2.88 2.38 1o5pA9 ASN 103 HB3 -0.02 0.08 0.05 -0.04 2.79 2.86 1o5pA9 ASN 103 HD21 0.01 0.93 0.67 -0.04 7.03 8.60 1o5pA9 ASN 103 HD22 0.15 -0.11 0.11 -0.04 7.74 7.85 1o5pA9 GLY 104 H -0.05 0.37 0.24 -0.55 8.43 8.45 1o5pA9 GLY 104 HA2 -0.14 0.05 0.48 -0.51 4.01 3.89 1o5pA9 GLY 104 HA3 -0.33 -0.09 0.42 -0.51 4.01 3.50 1o5pA9 PRO 105 HA 0.03 0.03 0.31 -0.51 4.44 4.30 1o5pA9 PRO 105 HB2 0.03 0.14 0.02 -0.04 2.28 2.43 1o5pA9 PRO 105 HB3 0.06 0.01 0.09 -0.04 2.02 2.14 1o5pA9 PRO 105 HG2 0.12 0.01 -0.04 -0.04 2.03 2.08 1o5pA9 PRO 105 HG3 0.21 0.01 0.06 -0.04 2.03 2.26 1o5pA9 PRO 105 HD2 -0.27 0.03 0.06 -0.04 3.68 3.46 1o5pA9 PRO 105 HD3 0.13 0.09 0.16 -0.04 3.65 3.99 1o5pA9 GLU 106 H 0.03 0.04 0.13 -0.55 8.60 8.25 1o5pA9 GLU 106 HA 0.09 0.20 0.75 -0.75 4.29 4.58 1o5pA9 GLU 106 HB2 0.07 -0.03 0.20 -0.04 2.09 2.28 1o5pA9 GLU 106 HB3 0.04 0.01 0.10 -0.04 1.99 2.10 1o5pA9 GLU 106 HG2 0.02 -0.02 0.07 -0.04 2.34 2.37 1o5pA9 GLU 106 HG3 0.03 -0.03 -0.09 -0.04 2.34 2.20 1o5pA9 GLY 107 H 0.10 0.13 0.13 -0.55 8.43 8.24 1o5pA9 GLY 107 HA2 -0.01 0.23 0.78 -0.51 4.01 4.50 1o5pA9 GLY 107 HA3 -0.01 -0.01 -0.05 -0.51 4.01 3.43 1o5pA9 VAL 108 H -0.02 0.77 0.15 -0.55 8.24 8.58 1o5pA9 VAL 108 HA -0.00 0.12 0.85 -0.75 4.13 4.33 1o5pA9 VAL 108 HB -0.03 0.16 0.23 -0.04 2.12 2.44 1o5pA9 VAL 108 HG13 -0.05 0.03 -0.20 -0.04 0.97 0.71 1o5pA9 VAL 108 HG23 -0.02 -0.01 0.06 -0.04 0.95 0.95 1o5pA9 ALA 109 H -0.01 0.15 0.16 -0.55 8.40 8.16 1o5pA9 ALA 109 HA -0.01 0.07 0.42 -0.75 4.34 4.07 1o5pA9 ALA 109 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 1o5pA9 ILE 110 H -0.06 0.41 0.34 -0.55 8.25 8.40 1o5pA9 ILE 110 HA -0.16 0.01 0.78 -0.75 4.18 4.06 1o5pA9 ILE 110 HB -0.43 0.04 0.21 -0.04 1.89 1.67 1o5pA9 ILE 110 HG12 -0.08 0.09 0.15 -0.04 1.49 1.61 1o5pA9 ILE 110 HG13 -0.07 -0.10 0.18 -0.04 1.21 1.18 1o5pA9 ILE 110 HG23 -0.12 -0.04 0.00 -0.04 0.93 0.74 1o5pA9 ILE 110 HD13 0.02 -0.06 -0.14 -0.04 0.88 0.66 1o5pA9 SER 111 H -0.43 0.59 0.34 -0.55 8.46 8.42 1o5pA9 SER 111 HA -0.16 0.23 0.80 -0.75 4.49 4.61 1o5pA9 SER 111 HB2 -0.13 0.02 -0.22 -0.04 3.95 3.57 1o5pA9 SER 111 HB3 -0.14 -0.13 -0.11 -0.04 3.93 3.51 1o5pA9 PHE 112 H 0.04 0.31 0.08 -0.55 8.34 8.23 1o5pA9 PHE 112 HA -0.02 -0.09 0.96 -0.75 4.62 4.72 1o5pA9 PHE 112 HB2 -0.01 0.07 0.07 -0.04 3.15 3.24 1o5pA9 PHE 112 HB3 -0.01 0.03 0.02 -0.04 3.06 3.05 1o5pA9 PHE 112 HD2 -0.04 -0.03 -0.10 -0.04 7.28 7.07 1o5pA9 PHE 112 HE2 -0.11 0.10 -0.20 -0.04 7.38 7.13 1o5pA9 PHE 112 HZ -0.15 0.09 -0.40 -0.04 7.32 6.81 1o5pA9 ASN 113 H 0.06 -0.03 0.05 -0.55 8.53 8.07 1o5pA9 ASN 113 HA 0.04 0.15 0.23 -0.75 4.76 4.43 1o5pA9 ASN 113 HB2 0.03 0.08 0.07 -0.04 2.88 3.02 1o5pA9 ASN 113 HB3 0.01 0.00 0.07 -0.04 2.79 2.84 1o5pA9 ASN 113 HD21 0.02 -0.00 0.07 -0.04 7.03 7.07 1o5pA9 ASN 113 HD22 0.04 0.05 0.01 -0.04 7.74 7.80