============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 43 1.040 -2.121 8.194 3.843 -99.200 -91.000 TRP6 43 1.020 -2.653 7.792 1.580 -99.200 -91.000 PHE 44 1.000 -8.585 8.541 8.650 -99.200 -91.000 TYR 55 0.840 1.687 8.009 8.999 -99.200 -91.000 HIS 61 0.900 6.617 3.630 16.940 -99.200 -91.000 PHE 62 1.000 0.134 4.962 12.710 -99.200 -91.000 PHE 79 1.000 1.604 15.976 3.161 -99.200 -91.000 TYR 94 0.840 -4.968 1.187 2.227 -99.200 -91.000 TYR 95 0.840 -11.430 5.948 -0.709 -99.200 -91.000 PHE 99 1.000 -9.052 14.513 9.459 -99.200 -91.000 PHE 109 1.000 -9.914 22.193 2.340 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9cA17 GLY 1 HA2 0.01 -0.04 0.14 -0.51 4.01 3.61 2d9cA17 GLY 1 HA3 0.02 -0.05 0.08 -0.51 4.01 3.54 2d9cA17 SER 2 H 0.01 0.17 -0.06 -0.55 8.46 8.03 2d9cA17 SER 2 HA -0.00 0.17 0.95 -0.75 4.49 4.85 2d9cA17 SER 2 HB2 0.00 0.03 -0.08 -0.04 3.95 3.86 2d9cA17 SER 2 HB3 0.00 0.01 0.05 -0.04 3.93 3.95 2d9cA17 SER 3 H -0.01 0.18 0.08 -0.55 8.46 8.17 2d9cA17 SER 3 HA -0.01 -0.00 0.30 -0.75 4.49 4.03 2d9cA17 SER 3 HB2 -0.01 -0.06 0.00 -0.04 3.95 3.85 2d9cA17 SER 3 HB3 -0.00 0.13 0.04 -0.04 3.93 4.05 2d9cA17 GLY 4 H -0.01 -0.06 -0.66 -0.55 8.43 7.15 2d9cA17 GLY 4 HA2 -0.01 -0.08 0.29 -0.51 4.01 3.71 2d9cA17 GLY 4 HA3 -0.01 0.11 0.49 -0.51 4.01 4.09 2d9cA17 SER 5 H 0.01 0.09 0.08 -0.55 8.46 8.09 2d9cA17 SER 5 HA 0.01 0.21 0.83 -0.75 4.49 4.79 2d9cA17 SER 5 HB2 0.03 0.01 -0.00 -0.04 3.95 3.95 2d9cA17 SER 5 HB3 0.02 0.07 0.04 -0.04 3.93 4.03 2d9cA17 SER 6 H 0.01 0.12 0.13 -0.55 8.46 8.17 2d9cA17 SER 6 HA 0.01 0.08 0.59 -0.75 4.49 4.42 2d9cA17 SER 6 HB2 0.01 0.03 0.09 -0.04 3.95 4.04 2d9cA17 SER 6 HB3 0.01 0.01 0.07 -0.04 3.93 3.98 2d9cA17 GLY 7 H 0.02 0.10 0.14 -0.55 8.43 8.15 2d9cA17 GLY 7 HA2 0.02 0.00 0.33 -0.51 4.01 3.85 2d9cA17 GLY 7 HA3 0.02 0.06 0.45 -0.51 4.01 4.03 2d9cA17 GLU 8 H 0.04 0.12 0.04 -0.55 8.60 8.25 2d9cA17 GLU 8 HA 0.06 0.17 0.90 -0.75 4.29 4.67 2d9cA17 GLU 8 HB2 0.07 0.01 -0.22 -0.04 2.09 1.91 2d9cA17 GLU 8 HB3 0.07 -0.02 0.05 -0.04 1.99 2.05 2d9cA17 GLU 8 HG2 0.21 0.17 -0.13 -0.04 2.34 2.55 2d9cA17 GLU 8 HG3 0.26 -0.04 0.05 -0.04 2.34 2.57 2d9cA17 LEU 9 H 0.07 0.24 0.12 -0.55 8.37 8.25 2d9cA17 LEU 9 HA 0.06 -0.09 0.22 -0.75 4.35 3.79 2d9cA17 LEU 9 HB2 0.00 0.21 -0.08 -0.04 1.64 1.73 2d9cA17 LEU 9 HB3 0.05 -0.00 0.03 -0.04 1.64 1.68 2d9cA17 LEU 9 HG 0.09 -0.32 0.00 -0.04 1.64 1.37 2d9cA17 LEU 9 HD13 0.00 0.04 -0.27 -0.04 0.93 0.66 2d9cA17 LEU 9 HD23 0.25 -0.02 -0.37 -0.04 0.89 0.71 2d9cA17 GLN 10 H 0.08 -0.03 0.22 -0.55 8.47 8.20 2d9cA17 GLN 10 HA 0.08 0.06 0.52 -0.75 4.36 4.27 2d9cA17 GLN 10 HB2 0.05 0.27 0.02 -0.04 2.15 2.44 2d9cA17 GLN 10 HB3 0.05 -0.08 -0.04 -0.04 2.02 1.91 2d9cA17 GLN 10 HG2 0.02 -0.02 -0.06 -0.04 2.40 2.30 2d9cA17 GLN 10 HG3 0.03 0.01 -0.44 -0.04 2.39 1.96 2d9cA17 GLN 10 HE21 0.02 0.39 0.14 -0.04 6.97 7.47 2d9cA17 GLN 10 HE22 -0.01 0.03 0.10 -0.04 7.69 7.77 2d9cA17 VAL 11 H 0.03 0.14 0.13 -0.55 8.24 8.00 2d9cA17 VAL 11 HA 0.06 0.38 0.90 -0.75 4.13 4.72 2d9cA17 VAL 11 HB -0.00 0.02 -0.02 -0.04 2.12 2.08 2d9cA17 VAL 11 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.80 2d9cA17 VAL 11 HG23 -0.02 -0.02 -0.12 -0.04 0.95 0.75 2d9cA17 ILE 12 H 0.06 0.75 0.40 -0.55 8.25 8.91 2d9cA17 ILE 12 HA 0.04 0.15 0.85 -0.75 4.18 4.46 2d9cA17 ILE 12 HB 0.05 -0.05 0.07 -0.04 1.89 1.92 2d9cA17 ILE 12 HG12 0.04 0.09 -0.16 -0.04 1.49 1.42 2d9cA17 ILE 12 HG13 0.03 0.01 -0.09 -0.04 1.21 1.11 2d9cA17 ILE 12 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.76 2d9cA17 ILE 12 HD13 0.03 0.01 -0.17 -0.04 0.88 0.71 2d9cA17 GLN 13 H 0.05 0.23 0.06 -0.55 8.47 8.26 2d9cA17 GLN 13 HA 0.08 0.23 0.85 -0.75 4.36 4.77 2d9cA17 GLN 13 HB2 0.06 -0.05 0.11 -0.04 2.15 2.24 2d9cA17 GLN 13 HB3 0.07 0.04 -0.06 -0.04 2.02 2.03 2d9cA17 GLN 13 HG2 0.14 0.29 0.02 -0.04 2.40 2.80 2d9cA17 GLN 13 HG3 0.07 -0.08 -0.16 -0.04 2.39 2.17 2d9cA17 GLN 13 HE21 0.23 0.13 0.06 -0.04 6.97 7.34 2d9cA17 GLN 13 HE22 0.25 0.03 0.17 -0.04 7.69 8.09 2d9cA17 PRO 14 HA 0.03 0.11 0.42 -0.51 4.44 4.49 2d9cA17 PRO 14 HB2 0.02 0.06 -0.02 -0.04 2.28 2.30 2d9cA17 PRO 14 HB3 0.02 0.04 0.05 -0.04 2.02 2.09 2d9cA17 PRO 14 HG2 0.04 0.02 -0.01 -0.04 2.03 2.04 2d9cA17 PRO 14 HG3 0.03 0.06 -0.03 -0.04 2.03 2.05 2d9cA17 PRO 14 HD2 0.07 0.13 0.04 -0.04 3.68 3.88 2d9cA17 PRO 14 HD3 0.05 0.13 -0.26 -0.04 3.65 3.53 2d9cA17 GLU 15 H 0.05 0.08 -0.38 -0.55 8.60 7.80 2d9cA17 GLU 15 HA 0.02 0.23 0.87 -0.75 4.29 4.66 2d9cA17 GLU 15 HB2 0.03 -0.10 0.14 -0.04 2.09 2.12 2d9cA17 GLU 15 HB3 0.01 0.09 0.09 -0.04 1.99 2.14 2d9cA17 GLU 15 HG2 0.01 -0.02 -0.15 -0.04 2.34 2.13 2d9cA17 GLU 15 HG3 -0.00 -0.04 0.02 -0.04 2.34 2.28 2d9cA17 LYS 16 H 0.02 0.32 -0.17 -0.55 8.42 8.04 2d9cA17 LYS 16 HA 0.03 0.01 0.25 -0.75 4.32 3.86 2d9cA17 LYS 16 HB2 0.02 0.02 0.05 -0.04 1.87 1.93 2d9cA17 LYS 16 HB3 0.03 0.02 0.11 -0.04 1.79 1.90 2d9cA17 LYS 16 HG2 0.02 -0.07 0.11 -0.04 1.46 1.47 2d9cA17 LYS 16 HG3 0.02 0.03 -0.07 -0.04 1.46 1.40 2d9cA17 LYS 16 HD2 0.01 -0.01 0.02 -0.04 1.69 1.68 2d9cA17 LYS 16 HD3 0.02 -0.00 0.03 -0.04 1.68 1.69 2d9cA17 LYS 16 HE2 0.02 0.03 0.07 -0.04 2.99 3.07 2d9cA17 LYS 16 HE3 0.01 0.02 0.08 -0.04 2.99 3.06 2d9cA17 SER 17 H 0.01 0.05 -0.74 -0.55 8.46 7.24 2d9cA17 SER 17 HA 0.01 -0.04 0.64 -0.75 4.49 4.35 2d9cA17 SER 17 HB2 0.01 0.15 0.19 -0.04 3.95 4.26 2d9cA17 SER 17 HB3 0.01 0.05 -0.20 -0.04 3.93 3.75 2d9cA17 VAL 18 H -0.01 0.79 0.26 -0.55 8.24 8.72 2d9cA17 VAL 18 HA -0.02 0.20 0.94 -0.75 4.13 4.49 2d9cA17 VAL 18 HB -0.07 -0.07 0.13 -0.04 2.12 2.07 2d9cA17 VAL 18 HG13 -0.07 0.00 -0.22 -0.04 0.97 0.64 2d9cA17 VAL 18 HG23 -0.09 -0.05 -0.22 -0.04 0.95 0.55 2d9cA17 SER 19 H -0.04 0.23 0.17 -0.55 8.46 8.27 2d9cA17 SER 19 HA -0.02 0.09 0.82 -0.75 4.49 4.64 2d9cA17 SER 19 HB2 -0.01 0.09 0.08 -0.04 3.95 4.07 2d9cA17 SER 19 HB3 -0.01 0.03 -0.22 -0.04 3.93 3.69 2d9cA17 VAL 20 H -0.02 0.57 0.15 -0.55 8.24 8.40 2d9cA17 VAL 20 HA -0.03 0.20 0.65 -0.75 4.13 4.20 2d9cA17 VAL 20 HB -0.04 -0.09 -0.05 -0.04 2.12 1.90 2d9cA17 VAL 20 HG13 -0.06 0.01 -0.30 -0.04 0.97 0.58 2d9cA17 VAL 20 HG23 -0.05 -0.04 -0.36 -0.04 0.95 0.46 2d9cA17 ALA 21 H -0.02 0.15 0.11 -0.55 8.40 8.09 2d9cA17 ALA 21 HA -0.01 0.10 1.03 -0.75 4.34 4.71 2d9cA17 ALA 21 HB3 -0.01 0.04 -0.05 -0.04 1.41 1.35 2d9cA17 ALA 22 H -0.00 0.51 -0.13 -0.55 8.40 8.24 2d9cA17 ALA 22 HA -0.00 0.02 0.14 -0.75 4.34 3.75 2d9cA17 ALA 22 HB3 0.00 -0.01 0.05 -0.04 1.41 1.41 2d9cA17 GLY 23 H -0.01 0.25 0.31 -0.55 8.43 8.43 2d9cA17 GLY 23 HA2 -0.01 -0.03 0.35 -0.51 4.01 3.82 2d9cA17 GLY 23 HA3 -0.01 0.19 0.95 -0.51 4.01 4.63 2d9cA17 GLU 24 H -0.02 0.36 0.28 -0.55 8.60 8.68 2d9cA17 GLU 24 HA -0.02 0.23 0.88 -0.75 4.29 4.63 2d9cA17 GLU 24 HB2 -0.03 -0.19 0.14 -0.04 2.09 1.97 2d9cA17 GLU 24 HB3 -0.03 -0.03 0.19 -0.04 1.99 2.08 2d9cA17 GLU 24 HG2 -0.02 0.18 -0.14 -0.04 2.34 2.32 2d9cA17 GLU 24 HG3 -0.02 -0.05 0.05 -0.04 2.34 2.27 2d9cA17 SER 25 H -0.04 0.20 0.15 -0.55 8.46 8.23 2d9cA17 SER 25 HA -0.07 0.41 0.97 -0.75 4.49 5.05 2d9cA17 SER 25 HB2 -0.07 0.05 -0.25 -0.04 3.95 3.63 2d9cA17 SER 25 HB3 -0.05 -0.02 -0.06 -0.04 3.93 3.77 2d9cA17 ALA 26 H -0.12 0.64 0.16 -0.55 8.40 8.53 2d9cA17 ALA 26 HA -0.12 0.12 0.65 -0.75 4.34 4.23 2d9cA17 ALA 26 HB3 -0.20 -0.01 -0.06 -0.04 1.41 1.10 2d9cA17 THR 27 H -0.13 0.19 0.14 -0.55 8.28 7.93 2d9cA17 THR 27 HA -0.20 0.28 0.96 -0.75 4.39 4.68 2d9cA17 THR 27 HB -0.09 -0.03 0.15 -0.04 4.32 4.31 2d9cA17 THR 27 HG23 -0.09 -0.00 -0.21 -0.04 1.22 0.88 2d9cA17 LEU 28 H -0.35 0.59 0.20 -0.55 8.37 8.27 2d9cA17 LEU 28 HA -0.17 0.14 0.86 -0.75 4.35 4.42 2d9cA17 LEU 28 HB2 -1.16 -0.06 0.14 -0.04 1.64 0.52 2d9cA17 LEU 28 HB3 -0.60 0.05 -0.00 -0.04 1.64 1.05 2d9cA17 LEU 28 HG -0.63 0.02 -0.21 -0.04 1.64 0.78 2d9cA17 LEU 28 HD13 -1.15 -0.01 -0.11 -0.04 0.93 -0.38 2d9cA17 LEU 28 HD23 -0.46 0.00 -0.24 -0.04 0.89 0.16 2d9cA17 ARG 29 H 0.01 0.20 0.09 -0.55 8.46 8.21 2d9cA17 ARG 29 HA 0.08 0.01 0.44 -0.75 4.34 4.12 2d9cA17 ARG 29 HB2 0.06 -0.03 0.13 -0.04 1.90 2.02 2d9cA17 ARG 29 HB3 0.08 0.02 -0.01 -0.04 1.80 1.84 2d9cA17 ARG 29 HG2 0.02 -0.00 0.00 -0.04 1.67 1.65 2d9cA17 ARG 29 HG3 0.00 0.05 -0.03 -0.04 1.67 1.65 2d9cA17 ARG 29 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.13 2d9cA17 ARG 29 HD3 0.02 -0.00 -0.03 -0.04 3.22 3.17 2d9cA17 CYS 30 H 0.18 0.09 0.07 -0.55 8.50 8.29 2d9cA17 CYS 30 HA 0.17 0.19 0.56 -0.75 4.58 4.75 2d9cA17 CYS 30 HB2 0.54 0.11 -0.17 -0.04 2.97 3.40 2d9cA17 CYS 30 HB3 0.57 0.23 -0.16 -0.04 2.97 3.57 2d9cA17 ALA 31 H 0.11 0.38 0.30 -0.55 8.40 8.65 2d9cA17 ALA 31 HA 0.13 0.33 0.92 -0.75 4.34 4.96 2d9cA17 ALA 31 HB3 0.04 0.00 -0.03 -0.04 1.41 1.38 2d9cA17 MET 32 H 0.10 0.37 0.23 -0.55 8.47 8.62 2d9cA17 MET 32 HA 0.10 0.30 1.07 -0.75 4.52 5.23 2d9cA17 MET 32 HB2 0.22 0.06 0.13 -0.04 2.15 2.52 2d9cA17 MET 32 HB3 0.13 0.04 0.10 -0.04 2.03 2.26 2d9cA17 MET 32 HG2 0.50 -0.03 -0.19 -0.04 2.63 2.87 2d9cA17 MET 32 HG3 0.22 0.13 -0.07 -0.04 2.56 2.80 2d9cA17 MET 32 HE3 -0.03 -0.01 -0.25 -0.04 2.10 1.77 2d9cA17 THR 33 H 0.07 0.45 0.34 -0.55 8.28 8.59 2d9cA17 THR 33 HA 0.03 0.07 0.44 -0.75 4.39 4.18 2d9cA17 THR 33 HB 0.03 -0.01 0.11 -0.04 4.32 4.42 2d9cA17 THR 33 HG23 0.04 0.05 0.03 -0.04 1.22 1.30 2d9cA17 SER 34 H 0.06 0.10 -0.51 -0.55 8.46 7.56 2d9cA17 SER 34 HA 0.03 0.10 0.33 -0.75 4.49 4.20 2d9cA17 SER 34 HB2 0.02 0.16 -0.41 -0.04 3.95 3.68 2d9cA17 SER 34 HB3 0.02 0.11 -0.11 -0.04 3.93 3.91 2d9cA17 LEU 35 H 0.02 0.12 0.11 -0.55 8.37 8.07 2d9cA17 LEU 35 HA 0.07 0.25 0.70 -0.75 4.35 4.62 2d9cA17 LEU 35 HB2 0.02 -0.04 0.04 -0.04 1.64 1.61 2d9cA17 LEU 35 HB3 0.04 -0.01 0.08 -0.04 1.64 1.71 2d9cA17 LEU 35 HG 0.04 -0.04 -0.19 -0.04 1.64 1.40 2d9cA17 LEU 35 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 2d9cA17 LEU 35 HD23 0.10 0.02 -0.03 -0.04 0.89 0.94 2d9cA17 ILE 36 H -0.01 -0.02 -0.09 -0.55 8.25 7.58 2d9cA17 ILE 36 HA -0.07 -0.01 0.63 -0.75 4.18 3.98 2d9cA17 ILE 36 HB -0.03 0.02 0.06 -0.04 1.89 1.90 2d9cA17 ILE 36 HG12 -0.01 -0.10 -0.05 -0.04 1.49 1.29 2d9cA17 ILE 36 HG13 -0.02 0.05 -0.01 -0.04 1.21 1.19 2d9cA17 ILE 36 HG23 -0.06 0.02 -0.01 -0.04 0.93 0.84 2d9cA17 ILE 36 HD13 -0.02 -0.01 -0.17 -0.04 0.88 0.64 2d9cA17 PRO 37 HA -0.12 -0.04 0.42 -0.51 4.44 4.19 2d9cA17 PRO 37 HB2 -0.23 0.14 0.01 -0.04 2.28 2.16 2d9cA17 PRO 37 HB3 -0.20 0.00 0.12 -0.04 2.02 1.90 2d9cA17 PRO 37 HG2 -0.89 0.06 0.03 -0.04 2.03 1.19 2d9cA17 PRO 37 HG3 -0.87 0.04 0.07 -0.04 2.03 1.23 2d9cA17 PRO 37 HD2 -0.70 0.07 0.24 -0.04 3.68 3.26 2d9cA17 PRO 37 HD3 -0.37 0.07 0.20 -0.04 3.65 3.51 2d9cA17 VAL 38 H -0.07 -0.01 0.22 -0.55 8.24 7.83 2d9cA17 VAL 38 HA -0.02 0.38 0.60 -0.75 4.13 4.33 2d9cA17 VAL 38 HB -0.02 -0.04 0.18 -0.04 2.12 2.20 2d9cA17 VAL 38 HG13 -0.02 -0.03 0.02 -0.04 0.97 0.90 2d9cA17 VAL 38 HG23 0.01 -0.00 0.06 -0.04 0.95 0.97 2d9cA17 GLY 39 H -0.00 0.19 0.25 -0.55 8.43 8.33 2d9cA17 GLY 39 HA2 0.01 -0.12 0.40 -0.51 4.01 3.79 2d9cA17 GLY 39 HA3 -0.00 0.34 0.70 -0.51 4.01 4.54 2d9cA17 PRO 40 HA -0.03 0.11 0.40 -0.51 4.44 4.41 2d9cA17 PRO 40 HB2 -0.04 -0.12 0.11 -0.04 2.28 2.19 2d9cA17 PRO 40 HB3 -0.01 0.07 0.10 -0.04 2.02 2.13 2d9cA17 PRO 40 HG2 0.01 -0.00 -0.13 -0.04 2.03 1.86 2d9cA17 PRO 40 HG3 -0.02 0.03 0.00 -0.04 2.03 2.00 2d9cA17 PRO 40 HD2 0.06 0.10 -0.15 -0.04 3.68 3.65 2d9cA17 PRO 40 HD3 0.01 0.10 0.07 -0.04 3.65 3.79 2d9cA17 ILE 41 H -0.07 0.07 0.18 -0.55 8.25 7.88 2d9cA17 ILE 41 HA -0.13 0.23 0.96 -0.75 4.18 4.49 2d9cA17 ILE 41 HB -0.15 -0.07 0.05 -0.04 1.89 1.68 2d9cA17 ILE 41 HG12 -0.72 -0.05 -0.46 -0.04 1.49 0.22 2d9cA17 ILE 41 HG13 -2.42 0.01 -0.15 -0.04 1.21 -1.38 2d9cA17 ILE 41 HG23 -0.24 0.01 -0.18 -0.04 0.93 0.47 2d9cA17 ILE 41 HD13 -0.62 0.03 -0.09 -0.04 0.88 0.16 2d9cA17 MET 42 H 0.03 0.54 0.24 -0.55 8.47 8.74 2d9cA17 MET 42 HA -0.04 0.24 1.03 -0.75 4.52 5.00 2d9cA17 MET 42 HB2 0.40 -0.02 0.08 -0.04 2.15 2.58 2d9cA17 MET 42 HB3 -0.07 0.09 0.04 -0.04 2.03 2.04 2d9cA17 MET 42 HG2 -0.13 -0.00 0.17 -0.04 2.63 2.63 2d9cA17 MET 42 HG3 -0.11 -0.13 -0.37 -0.04 2.56 1.90 2d9cA17 MET 42 HE3 -0.37 -0.01 -0.08 -0.04 2.10 1.59 2d9cA17 TRP 43 H 0.07 0.45 0.29 -0.55 7.97 8.24 2d9cA17 TRP 43 HA 0.06 0.12 0.79 -0.75 4.62 4.84 2d9cA17 TRP 43 HB2 -0.06 -0.08 0.13 -0.04 3.23 3.18 2d9cA17 TRP 43 HB3 0.06 0.02 -0.06 -0.04 3.23 3.22 2d9cA17 TRP 43 HD1 0.08 -0.01 -0.16 -0.04 7.22 7.08 2d9cA17 TRP 43 HE1 0.01 0.19 -0.08 -0.04 10.20 10.28 2d9cA17 TRP 43 HE3 0.17 -0.05 -0.29 -0.04 7.59 7.38 2d9cA17 TRP 43 HZ2 0.04 0.18 -0.12 -0.04 7.44 7.49 2d9cA17 TRP 43 HZ3 0.06 0.07 -0.19 -0.04 7.13 7.03 2d9cA17 TRP 43 HH2 0.02 0.22 -0.22 -0.04 7.19 7.17 2d9cA17 PHE 44 H 0.41 0.34 0.20 -0.55 8.34 8.74 2d9cA17 PHE 44 HA 0.17 0.24 0.69 -0.75 4.62 4.97 2d9cA17 PHE 44 HB2 0.14 0.02 -0.01 -0.04 3.15 3.26 2d9cA17 PHE 44 HB3 0.12 -0.01 -0.25 -0.04 3.06 2.88 2d9cA17 PHE 44 HD2 0.12 0.04 -0.37 -0.04 7.28 7.03 2d9cA17 PHE 44 HE2 0.19 -0.01 -0.11 -0.04 7.38 7.41 2d9cA17 PHE 44 HZ -0.04 -0.02 -0.09 -0.04 7.32 7.13 2d9cA17 ARG 45 H 0.14 0.48 0.15 -0.55 8.46 8.68 2d9cA17 ARG 45 HA 0.05 0.29 1.15 -0.75 4.34 5.07 2d9cA17 ARG 45 HB2 -0.95 -0.08 -0.07 -0.04 1.90 0.76 2d9cA17 ARG 45 HB3 -0.24 0.07 0.18 -0.04 1.80 1.77 2d9cA17 ARG 45 HG2 -0.14 0.06 -0.21 -0.04 1.67 1.34 2d9cA17 ARG 45 HG3 -0.61 -0.24 -0.29 -0.04 1.67 0.50 2d9cA17 ARG 45 HD2 -0.14 0.21 -0.08 -0.04 3.22 3.16 2d9cA17 ARG 45 HD3 -0.45 0.14 -0.02 -0.04 3.22 2.85 2d9cA17 GLY 46 H 0.39 0.30 0.30 -0.55 8.43 8.88 2d9cA17 GLY 46 HA2 0.17 0.05 0.36 -0.51 4.01 4.07 2d9cA17 GLY 46 HA3 0.08 0.28 0.86 -0.51 4.01 4.72 2d9cA17 ALA 47 H 0.11 0.04 0.07 -0.55 8.40 8.07 2d9cA17 ALA 47 HA -0.06 -0.02 0.22 -0.75 4.34 3.73 2d9cA17 ALA 47 HB3 -0.37 0.03 0.03 -0.04 1.41 1.06 2d9cA17 GLY 48 H -0.10 0.10 0.06 -0.55 8.43 7.94 2d9cA17 GLY 48 HA2 -0.07 0.00 0.40 -0.51 4.01 3.83 2d9cA17 GLY 48 HA3 -0.08 0.13 0.46 -0.51 4.01 4.02 2d9cA17 ALA 49 H -0.03 0.80 -0.61 -0.55 8.40 8.00 2d9cA17 ALA 49 HA -0.01 0.05 0.67 -0.75 4.34 4.29 2d9cA17 ALA 49 HB3 0.01 -0.00 0.13 -0.04 1.41 1.50 2d9cA17 GLY 50 H -0.01 0.32 0.03 -0.55 8.43 8.23 2d9cA17 GLY 50 HA2 0.01 -0.01 0.24 -0.51 4.01 3.74 2d9cA17 GLY 50 HA3 0.02 -0.00 0.29 -0.51 4.01 3.81 2d9cA17 ARG 51 H 0.01 -0.12 -0.80 -0.55 8.46 7.00 2d9cA17 ARG 51 HA 0.09 0.28 0.10 -0.75 4.34 4.06 2d9cA17 ARG 51 HB2 0.21 -0.12 -0.52 -0.04 1.90 1.43 2d9cA17 ARG 51 HB3 0.04 -0.06 -0.66 -0.04 1.80 1.08 2d9cA17 ARG 51 HG2 -0.05 -0.02 -0.18 -0.04 1.67 1.38 2d9cA17 ARG 51 HG3 0.05 0.01 -0.39 -0.04 1.67 1.30 2d9cA17 ARG 51 HD2 -0.28 0.02 -0.18 -0.04 3.22 2.74 2d9cA17 ARG 51 HD3 -0.12 -0.18 -0.10 -0.04 3.22 2.78 2d9cA17 GLU 52 H 0.12 0.35 0.21 -0.55 8.60 8.73 2d9cA17 GLU 52 HA 0.16 0.15 0.87 -0.75 4.29 4.71 2d9cA17 GLU 52 HB2 0.07 0.11 0.10 -0.04 2.09 2.33 2d9cA17 GLU 52 HB3 0.07 -0.05 0.15 -0.04 1.99 2.11 2d9cA17 GLU 52 HG2 0.07 -0.02 -0.02 -0.04 2.34 2.33 2d9cA17 GLU 52 HG3 0.10 0.11 -0.19 -0.04 2.34 2.32 2d9cA17 LEU 53 H 0.23 0.17 0.11 -0.55 8.37 8.33 2d9cA17 LEU 53 HA -0.29 0.10 0.46 -0.75 4.35 3.86 2d9cA17 LEU 53 HB2 0.33 0.01 0.07 -0.04 1.64 2.01 2d9cA17 LEU 53 HB3 0.14 -0.00 0.11 -0.04 1.64 1.85 2d9cA17 LEU 53 HG 0.02 -0.01 -0.45 -0.04 1.64 1.16 2d9cA17 LEU 53 HD13 -0.53 0.07 -0.08 -0.04 0.93 0.35 2d9cA17 LEU 53 HD23 0.11 -0.01 -0.09 -0.04 0.89 0.86 2d9cA17 ILE 54 H -0.22 0.56 0.29 -0.55 8.25 8.32 2d9cA17 ILE 54 HA 0.10 0.17 0.69 -0.75 4.18 4.38 2d9cA17 ILE 54 HB 0.20 -0.14 -0.07 -0.04 1.89 1.85 2d9cA17 ILE 54 HG12 0.09 0.09 -0.04 -0.04 1.49 1.58 2d9cA17 ILE 54 HG13 0.27 -0.08 -0.15 -0.04 1.21 1.21 2d9cA17 ILE 54 HG23 0.12 -0.01 -0.14 -0.04 0.93 0.86 2d9cA17 ILE 54 HD13 0.10 0.03 -0.10 -0.04 0.88 0.86 2d9cA17 TYR 55 H -0.10 0.21 0.22 -0.55 8.29 8.07 2d9cA17 TYR 55 HA -1.31 0.21 0.65 -0.75 4.56 3.36 2d9cA17 TYR 55 HB2 -0.38 0.07 -0.23 -0.04 3.06 2.48 2d9cA17 TYR 55 HB3 -0.02 -0.12 -0.04 -0.04 2.98 2.76 2d9cA17 TYR 55 HD2 -0.34 -0.02 -0.14 -0.04 7.15 6.62 2d9cA17 TYR 55 HE2 0.03 0.03 -0.09 -0.04 6.85 6.78 2d9cA17 ASN 56 H -1.55 0.29 0.05 -0.55 8.53 6.77 2d9cA17 ASN 56 HA -0.27 0.12 1.03 -0.75 4.76 4.89 2d9cA17 ASN 56 HB2 -0.06 -0.04 -0.13 -0.04 2.88 2.61 2d9cA17 ASN 56 HB3 -0.01 0.42 0.19 -0.04 2.79 3.35 2d9cA17 ASN 56 HD21 -0.12 -0.05 -0.22 -0.04 7.03 6.59 2d9cA17 ASN 56 HD22 -0.11 0.00 0.01 -0.04 7.74 7.59 2d9cA17 GLN 57 H -0.14 0.55 0.27 -0.55 8.47 8.60 2d9cA17 GLN 57 HA -0.08 0.11 0.45 -0.75 4.36 4.08 2d9cA17 GLN 57 HB2 0.10 0.12 0.21 -0.04 2.15 2.54 2d9cA17 GLN 57 HB3 -0.00 -0.20 0.19 -0.04 2.02 1.97 2d9cA17 GLN 57 HG2 0.08 0.03 -0.09 -0.04 2.40 2.38 2d9cA17 GLN 57 HG3 0.17 0.01 0.04 -0.04 2.39 2.58 2d9cA17 GLN 57 HE21 0.15 0.00 -0.05 -0.04 6.97 7.02 2d9cA17 GLN 57 HE22 0.33 0.07 -0.06 -0.04 7.69 8.00 2d9cA17 LYS 58 H -0.07 0.01 -0.01 -0.55 8.42 7.79 2d9cA17 LYS 58 HA -0.02 0.03 0.35 -0.75 4.32 3.93 2d9cA17 LYS 58 HB2 -0.05 -0.04 0.10 -0.04 1.87 1.83 2d9cA17 LYS 58 HB3 -0.06 -0.04 0.07 -0.04 1.79 1.72 2d9cA17 LYS 58 HG2 -0.04 -0.01 -0.04 -0.04 1.46 1.33 2d9cA17 LYS 58 HG3 -0.02 0.05 -0.32 -0.04 1.46 1.13 2d9cA17 LYS 58 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.63 2d9cA17 LYS 58 HD3 -0.01 -0.00 0.06 -0.04 1.68 1.69 2d9cA17 LYS 58 HE2 -0.03 -0.05 0.02 -0.04 2.99 2.89 2d9cA17 LYS 58 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 2d9cA17 GLU 59 H -0.04 0.12 -0.24 -0.55 8.60 7.89 2d9cA17 GLU 59 HA -0.00 0.16 0.48 -0.75 4.29 4.18 2d9cA17 GLU 59 HB2 -0.01 -0.08 0.08 -0.04 2.09 2.04 2d9cA17 GLU 59 HB3 -0.01 0.14 -0.14 -0.04 1.99 1.94 2d9cA17 GLU 59 HG2 -0.02 -0.06 -0.19 -0.04 2.34 2.03 2d9cA17 GLU 59 HG3 -0.01 0.01 -0.22 -0.04 2.34 2.09 2d9cA17 GLY 60 H 0.00 0.08 0.04 -0.55 8.43 8.01 2d9cA17 GLY 60 HA2 -0.08 -0.06 0.37 -0.51 4.01 3.73 2d9cA17 GLY 60 HA3 0.04 0.23 0.88 -0.51 4.01 4.65 2d9cA17 HIS 61 H -0.10 0.12 0.13 -0.55 8.41 8.01 2d9cA17 HIS 61 HA -0.01 0.11 0.66 -0.75 4.63 4.64 2d9cA17 HIS 61 HB2 -0.07 -0.03 0.12 -0.04 3.26 3.24 2d9cA17 HIS 61 HB3 -0.13 0.00 0.19 -0.04 3.20 3.21 2d9cA17 HIS 61 HD2 -0.02 -0.01 0.00 -0.04 6.97 6.90 2d9cA17 HIS 61 HE1 0.03 0.03 -0.11 -0.04 7.75 7.66 2d9cA17 PHE 62 H 0.36 0.25 0.14 -0.55 8.34 8.54 2d9cA17 PHE 62 HA 0.13 0.20 0.97 -0.75 4.62 5.17 2d9cA17 PHE 62 HB2 0.32 0.05 0.18 -0.04 3.15 3.66 2d9cA17 PHE 62 HB3 0.20 -0.13 0.08 -0.04 3.06 3.17 2d9cA17 PHE 62 HD2 0.01 0.12 -0.05 -0.04 7.28 7.33 2d9cA17 PHE 62 HE2 -0.10 0.18 -0.06 -0.04 7.38 7.36 2d9cA17 PHE 62 HZ -0.08 0.00 -0.15 -0.04 7.32 7.05 2d9cA17 PRO 63 HA 0.17 0.11 0.41 -0.51 4.44 4.63 2d9cA17 PRO 63 HB2 0.02 0.06 -0.04 -0.04 2.28 2.28 2d9cA17 PRO 63 HB3 -0.02 0.02 0.06 -0.04 2.02 2.04 2d9cA17 PRO 63 HG2 0.01 -0.06 0.14 -0.04 2.03 2.08 2d9cA17 PRO 63 HG3 -0.09 0.07 0.06 -0.04 2.03 2.03 2d9cA17 PRO 63 HD2 0.04 0.12 0.26 -0.04 3.68 4.06 2d9cA17 PRO 63 HD3 -0.08 0.19 -0.09 -0.04 3.65 3.63 2d9cA17 ARG 64 H 0.09 0.12 0.00 -0.55 8.46 8.12 2d9cA17 ARG 64 HA 0.03 0.06 0.37 -0.75 4.34 4.04 2d9cA17 ARG 64 HB2 0.09 -0.05 0.10 -0.04 1.90 2.00 2d9cA17 ARG 64 HB3 0.03 0.06 0.02 -0.04 1.80 1.86 2d9cA17 ARG 64 HG2 0.02 0.03 -0.03 -0.04 1.67 1.65 2d9cA17 ARG 64 HG3 0.03 -0.07 0.04 -0.04 1.67 1.63 2d9cA17 ARG 64 HD2 0.03 0.16 0.01 -0.04 3.22 3.38 2d9cA17 ARG 64 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 2d9cA17 VAL 65 H 0.16 -0.01 -0.37 -0.55 8.24 7.47 2d9cA17 VAL 65 HA -0.09 0.04 0.38 -0.75 4.13 3.71 2d9cA17 VAL 65 HB 0.20 0.08 0.07 -0.04 2.12 2.43 2d9cA17 VAL 65 HG13 -0.56 -0.03 -0.21 -0.04 0.97 0.12 2d9cA17 VAL 65 HG23 0.05 -0.01 -0.04 -0.04 0.95 0.91 2d9cA17 THR 66 H -0.11 0.64 0.33 -0.55 8.28 8.60 2d9cA17 THR 66 HA -0.02 0.18 0.90 -0.75 4.39 4.69 2d9cA17 THR 66 HB -0.06 -0.04 0.20 -0.04 4.32 4.38 2d9cA17 THR 66 HG23 -0.03 0.00 -0.14 -0.04 1.22 1.02 2d9cA17 THR 67 H -0.04 0.23 0.06 -0.55 8.28 7.98 2d9cA17 THR 67 HA -0.13 -0.06 0.38 -0.75 4.39 3.83 2d9cA17 THR 67 HB -0.01 0.19 -0.03 -0.04 4.32 4.43 2d9cA17 THR 67 HG23 -0.02 -0.00 -0.01 -0.04 1.22 1.15 2d9cA17 VAL 68 H -0.07 0.27 0.33 -0.55 8.24 8.21 2d9cA17 VAL 68 HA -0.04 0.06 0.38 -0.75 4.13 3.77 2d9cA17 VAL 68 HB -0.03 0.01 0.18 -0.04 2.12 2.23 2d9cA17 VAL 68 HG13 -0.03 -0.03 -0.14 -0.04 0.97 0.73 2d9cA17 VAL 68 HG23 -0.07 -0.05 -0.15 -0.04 0.95 0.64 2d9cA17 SER 69 H -0.02 0.12 -0.01 -0.55 8.46 8.00 2d9cA17 SER 69 HA -0.02 0.21 0.87 -0.75 4.49 4.80 2d9cA17 SER 69 HB2 -0.04 -0.03 0.01 -0.04 3.95 3.85 2d9cA17 SER 69 HB3 -0.04 0.08 -0.02 -0.04 3.93 3.91 2d9cA17 GLU 70 H -0.01 0.13 0.10 -0.55 8.60 8.27 2d9cA17 GLU 70 HA 0.01 0.08 0.55 -0.75 4.29 4.19 2d9cA17 GLU 70 HB2 0.00 0.06 0.11 -0.04 2.09 2.22 2d9cA17 GLU 70 HB3 0.00 -0.02 0.09 -0.04 1.99 2.02 2d9cA17 GLU 70 HG2 0.01 0.03 -0.01 -0.04 2.34 2.33 2d9cA17 GLU 70 HG3 0.02 -0.16 -0.02 -0.04 2.34 2.14 2d9cA17 LEU 71 H 0.04 0.15 0.20 -0.55 8.37 8.21 2d9cA17 LEU 71 HA 0.03 0.16 0.51 -0.75 4.35 4.30 2d9cA17 LEU 71 HB2 0.10 -0.04 0.08 -0.04 1.64 1.74 2d9cA17 LEU 71 HB3 0.15 0.05 0.01 -0.04 1.64 1.80 2d9cA17 LEU 71 HG 0.10 0.03 0.08 -0.04 1.64 1.80 2d9cA17 LEU 71 HD13 0.20 -0.00 -0.00 -0.04 0.93 1.09 2d9cA17 LEU 71 HD23 0.21 0.00 -0.09 -0.04 0.89 0.97 2d9cA17 THR 72 H 0.04 -0.00 0.03 -0.55 8.28 7.80 2d9cA17 THR 72 HA 0.03 0.04 0.32 -0.75 4.39 4.04 2d9cA17 THR 72 HB 0.02 0.03 -0.01 -0.04 4.32 4.31 2d9cA17 THR 72 HG23 0.03 -0.00 0.07 -0.04 1.22 1.27 2d9cA17 LYS 73 H 0.01 -0.09 -0.71 -0.55 8.42 7.08 2d9cA17 LYS 73 HA 0.01 -0.06 0.28 -0.75 4.32 3.79 2d9cA17 LYS 73 HB2 -0.01 0.11 -0.08 -0.04 1.87 1.85 2d9cA17 LYS 73 HB3 -0.01 -0.04 0.09 -0.04 1.79 1.78 2d9cA17 LYS 73 HG2 0.00 -0.07 -0.01 -0.04 1.46 1.34 2d9cA17 LYS 73 HG3 -0.00 0.07 -0.11 -0.04 1.46 1.38 2d9cA17 LYS 73 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 2d9cA17 LYS 73 HD3 -0.01 -0.06 0.03 -0.04 1.68 1.60 2d9cA17 LYS 73 HE2 -0.02 -0.08 0.05 -0.04 2.99 2.90 2d9cA17 LYS 73 HE3 -0.02 0.22 0.12 -0.04 2.99 3.27 2d9cA17 ARG 74 H 0.00 0.02 0.16 -0.55 8.46 8.09 2d9cA17 ARG 74 HA 0.01 0.21 0.77 -0.75 4.34 4.57 2d9cA17 ARG 74 HB2 0.00 -0.03 0.12 -0.04 1.90 1.96 2d9cA17 ARG 74 HB3 0.01 -0.01 0.05 -0.04 1.80 1.80 2d9cA17 ARG 74 HG2 0.01 0.08 -0.01 -0.04 1.67 1.71 2d9cA17 ARG 74 HG3 0.01 -0.02 0.04 -0.04 1.67 1.65 2d9cA17 ARG 74 HD2 0.02 -0.06 0.14 -0.04 3.22 3.28 2d9cA17 ARG 74 HD3 0.01 0.04 0.04 -0.04 3.22 3.27 2d9cA17 ASN 75 H 0.01 0.14 0.16 -0.55 8.53 8.29 2d9cA17 ASN 75 HA 0.01 0.02 0.30 -0.75 4.76 4.33 2d9cA17 ASN 75 HB2 -0.01 0.14 -0.13 -0.04 2.88 2.84 2d9cA17 ASN 75 HB3 -0.01 -0.01 0.16 -0.04 2.79 2.89 2d9cA17 ASN 75 HD21 -0.00 0.01 -0.00 -0.04 7.03 7.00 2d9cA17 ASN 75 HD22 0.00 -0.00 -0.01 -0.04 7.74 7.69 2d9cA17 ASN 76 H 0.00 0.08 -0.39 -0.55 8.53 7.68 2d9cA17 ASN 76 HA -0.09 0.00 0.43 -0.75 4.76 4.34 2d9cA17 ASN 76 HB2 -0.02 0.27 -0.09 -0.04 2.88 3.00 2d9cA17 ASN 76 HB3 -0.02 -0.03 -0.01 -0.04 2.79 2.68 2d9cA17 ASN 76 HD21 -0.23 -0.05 -0.22 -0.04 7.03 6.48 2d9cA17 ASN 76 HD22 -0.21 0.16 -0.11 -0.04 7.74 7.54 2d9cA17 LEU 77 H -0.21 -0.01 0.22 -0.55 8.37 7.82 2d9cA17 LEU 77 HA -0.25 0.24 0.86 -0.75 4.35 4.45 2d9cA17 LEU 77 HB2 -0.10 -0.03 0.09 -0.04 1.64 1.56 2d9cA17 LEU 77 HB3 -0.07 -0.04 0.07 -0.04 1.64 1.57 2d9cA17 LEU 77 HG -0.04 0.09 -0.38 -0.04 1.64 1.27 2d9cA17 LEU 77 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.82 2d9cA17 LEU 77 HD23 0.04 -0.03 -0.19 -0.04 0.89 0.66 2d9cA17 ASP 78 H -0.27 -0.05 0.17 -0.55 8.40 7.70 2d9cA17 ASP 78 HA -0.14 0.06 0.62 -0.75 4.63 4.42 2d9cA17 ASP 78 HB2 -0.14 0.00 0.19 -0.04 2.71 2.72 2d9cA17 ASP 78 HB3 -0.08 -0.03 0.03 -0.04 2.70 2.58 2d9cA17 PHE 79 H 0.06 0.68 0.43 -0.55 8.34 8.96 2d9cA17 PHE 79 HA 0.10 0.17 0.78 -0.75 4.62 4.92 2d9cA17 PHE 79 HB2 0.10 0.01 -0.07 -0.04 3.15 3.15 2d9cA17 PHE 79 HB3 0.18 -0.09 0.06 -0.04 3.06 3.17 2d9cA17 PHE 79 HD2 0.07 -0.07 -0.14 -0.04 7.28 7.10 2d9cA17 PHE 79 HE2 0.04 -0.02 -0.11 -0.04 7.38 7.25 2d9cA17 PHE 79 HZ 0.03 0.08 -0.12 -0.04 7.32 7.27 2d9cA17 SER 80 H 0.09 0.06 -0.10 -0.55 8.46 7.96 2d9cA17 SER 80 HA 0.18 0.34 0.84 -0.75 4.49 5.10 2d9cA17 SER 80 HB2 0.01 -0.02 0.08 -0.04 3.95 3.97 2d9cA17 SER 80 HB3 0.01 0.06 -0.08 -0.04 3.93 3.88 2d9cA17 ILE 81 H -0.21 0.38 0.23 -0.55 8.25 8.10 2d9cA17 ILE 81 HA -0.19 0.13 0.89 -0.75 4.18 4.25 2d9cA17 ILE 81 HB -0.46 -0.06 -0.10 -0.04 1.89 1.23 2d9cA17 ILE 81 HG12 -0.93 0.09 -0.04 -0.04 1.49 0.56 2d9cA17 ILE 81 HG13 -0.76 -0.07 -0.13 -0.04 1.21 0.21 2d9cA17 ILE 81 HG23 -0.38 -0.00 -0.33 -0.04 0.93 0.18 2d9cA17 ILE 81 HD13 -0.78 -0.01 -0.18 -0.04 0.88 -0.14 2d9cA17 SER 82 H -0.24 0.26 0.03 -0.55 8.46 7.96 2d9cA17 SER 82 HA -0.23 0.32 0.93 -0.75 4.49 4.76 2d9cA17 SER 82 HB2 -0.11 -0.02 -0.20 -0.04 3.95 3.57 2d9cA17 SER 82 HB3 -0.12 -0.01 -0.20 -0.04 3.93 3.55 2d9cA17 ILE 83 H -0.25 0.58 0.17 -0.55 8.25 8.20 2d9cA17 ILE 83 HA -0.11 0.11 0.54 -0.75 4.18 3.96 2d9cA17 ILE 83 HB -0.18 -0.10 0.12 -0.04 1.89 1.69 2d9cA17 ILE 83 HG12 -0.22 0.02 -0.14 -0.04 1.49 1.10 2d9cA17 ILE 83 HG13 -0.37 -0.01 -0.05 -0.04 1.21 0.73 2d9cA17 ILE 83 HG23 -0.03 0.05 -0.18 -0.04 0.93 0.73 2d9cA17 ILE 83 HD13 -0.30 0.00 -0.10 -0.04 0.88 0.44 2d9cA17 SER 84 H -0.05 0.53 0.18 -0.55 8.46 8.58 2d9cA17 SER 84 HA -0.05 0.01 0.54 -0.75 4.49 4.23 2d9cA17 SER 84 HB2 -0.03 0.07 0.09 -0.04 3.95 4.04 2d9cA17 SER 84 HB3 -0.01 0.02 0.10 -0.04 3.93 4.00 2d9cA17 ASN 85 H -0.02 0.14 -0.07 -0.55 8.53 8.03 2d9cA17 ASN 85 HA -0.01 0.03 0.27 -0.75 4.76 4.29 2d9cA17 ASN 85 HB2 -0.00 -0.03 -0.11 -0.04 2.88 2.69 2d9cA17 ASN 85 HB3 0.00 0.19 0.09 -0.04 2.79 3.03 2d9cA17 ASN 85 HD21 -0.00 0.03 0.06 -0.04 7.03 7.08 2d9cA17 ASN 85 HD22 -0.00 -0.02 0.01 -0.04 7.74 7.69 2d9cA17 ILE 86 H -0.02 0.64 0.05 -0.55 8.25 8.37 2d9cA17 ILE 86 HA -0.01 0.07 0.26 -0.75 4.18 3.75 2d9cA17 ILE 86 HB -0.02 -0.13 -0.02 -0.04 1.89 1.67 2d9cA17 ILE 86 HG12 -0.06 0.37 0.03 -0.04 1.49 1.79 2d9cA17 ILE 86 HG13 -0.07 -0.13 -0.22 -0.04 1.21 0.75 2d9cA17 ILE 86 HG23 -0.00 -0.05 -0.31 -0.04 0.93 0.52 2d9cA17 ILE 86 HD13 -0.08 0.01 -0.06 -0.04 0.88 0.70 2d9cA17 THR 87 H 0.02 0.16 0.16 -0.55 8.28 8.07 2d9cA17 THR 87 HA 0.01 0.26 0.92 -0.75 4.39 4.83 2d9cA17 THR 87 HB 0.02 -0.03 0.08 -0.04 4.32 4.35 2d9cA17 THR 87 HG23 0.02 0.08 -0.15 -0.04 1.22 1.12 2d9cA17 PRO 88 HA 0.02 0.07 0.38 -0.51 4.44 4.40 2d9cA17 PRO 88 HB2 0.01 0.09 0.05 -0.04 2.28 2.40 2d9cA17 PRO 88 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 2d9cA17 PRO 88 HG2 0.01 0.08 0.01 -0.04 2.03 2.09 2d9cA17 PRO 88 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 2d9cA17 PRO 88 HD2 0.01 0.15 0.21 -0.04 3.68 4.02 2d9cA17 PRO 88 HD3 0.01 0.15 0.16 -0.04 3.65 3.93 2d9cA17 ALA 89 H 0.03 0.01 -0.61 -0.55 8.40 7.28 2d9cA17 ALA 89 HA 0.02 0.25 0.80 -0.75 4.34 4.67 2d9cA17 ALA 89 HB3 0.02 0.01 0.01 -0.04 1.41 1.42 2d9cA17 ASP 90 H 0.05 0.22 -0.21 -0.55 8.40 7.91 2d9cA17 ASP 90 HA 0.05 0.24 0.81 -0.75 4.63 4.98 2d9cA17 ASP 90 HB2 0.08 -0.05 0.13 -0.04 2.71 2.83 2d9cA17 ASP 90 HB3 0.19 -0.02 -0.01 -0.04 2.70 2.82 2d9cA17 ALA 91 H 0.06 -0.02 -0.17 -0.55 8.40 7.72 2d9cA17 ALA 91 HA 0.14 -0.07 0.22 -0.75 4.34 3.88 2d9cA17 ALA 91 HB3 0.05 -0.00 0.02 -0.04 1.41 1.44 2d9cA17 GLY 92 H 0.08 0.27 0.18 -0.55 8.43 8.41 2d9cA17 GLY 92 HA2 0.03 0.05 0.32 -0.51 4.01 3.89 2d9cA17 GLY 92 HA3 -0.01 0.20 0.85 -0.51 4.01 4.54 2d9cA17 THR 93 H -0.09 0.25 -0.01 -0.55 8.28 7.88 2d9cA17 THR 93 HA -0.01 0.11 0.47 -0.75 4.39 4.21 2d9cA17 THR 93 HB 0.00 -0.10 0.05 -0.04 4.32 4.23 2d9cA17 THR 93 HG23 -0.49 0.00 -0.29 -0.04 1.22 0.41 2d9cA17 TYR 94 H 0.26 0.67 0.06 -0.55 8.29 8.73 2d9cA17 TYR 94 HA 0.14 0.15 0.74 -0.75 4.56 4.83 2d9cA17 TYR 94 HB2 0.10 0.03 0.13 -0.04 3.06 3.29 2d9cA17 TYR 94 HB3 0.40 -0.04 -0.10 -0.04 2.98 3.20 2d9cA17 TYR 94 HD2 0.00 0.02 -0.08 -0.04 7.15 7.05 2d9cA17 TYR 94 HE2 -0.03 -0.03 -0.14 -0.04 6.85 6.61 2d9cA17 TYR 95 H 0.38 0.80 0.40 -0.55 8.29 9.32 2d9cA17 TYR 95 HA 0.13 0.05 0.88 -0.75 4.56 4.87 2d9cA17 TYR 95 HB2 0.09 -0.05 0.18 -0.04 3.06 3.24 2d9cA17 TYR 95 HB3 0.03 0.16 -0.06 -0.04 2.98 3.08 2d9cA17 TYR 95 HD2 0.07 0.18 -0.08 -0.04 7.15 7.27 2d9cA17 TYR 95 HE2 0.04 0.08 0.17 -0.04 6.85 7.10 2d9cA17 CYS 96 H -0.12 0.14 0.11 -0.55 8.50 8.08 2d9cA17 CYS 96 HA -1.15 0.06 0.47 -0.75 4.58 3.20 2d9cA17 CYS 96 HB2 -0.83 0.06 0.10 -0.04 2.97 2.26 2d9cA17 CYS 96 HB3 -0.36 -0.08 0.12 -0.04 2.97 2.61 2d9cA17 VAL 97 H -0.17 0.39 0.37 -0.55 8.24 8.28 2d9cA17 VAL 97 HA -0.07 0.14 0.74 -0.75 4.13 4.19 2d9cA17 VAL 97 HB 0.42 0.17 0.25 -0.04 2.12 2.91 2d9cA17 VAL 97 HG13 -0.29 0.02 -0.15 -0.04 0.97 0.51 2d9cA17 VAL 97 HG23 0.12 0.02 -0.01 -0.04 0.95 1.04 2d9cA17 LYS 98 H -0.07 0.23 -0.10 -0.55 8.42 7.92 2d9cA17 LYS 98 HA -0.07 0.18 0.66 -0.75 4.32 4.34 2d9cA17 LYS 98 HB2 -0.03 -0.02 -0.07 -0.04 1.87 1.71 2d9cA17 LYS 98 HB3 0.07 -0.17 0.13 -0.04 1.79 1.77 2d9cA17 LYS 98 HG2 0.07 -0.06 -0.12 -0.04 1.46 1.31 2d9cA17 LYS 98 HG3 0.03 0.05 -0.22 -0.04 1.46 1.29 2d9cA17 LYS 98 HD2 -0.13 0.01 -0.04 -0.04 1.69 1.49 2d9cA17 LYS 98 HD3 -0.03 -0.10 -0.10 -0.04 1.68 1.41 2d9cA17 LYS 98 HE2 -0.04 0.05 -0.25 -0.04 2.99 2.71 2d9cA17 LYS 98 HE3 -0.09 0.31 -0.06 -0.04 2.99 3.11 2d9cA17 PHE 99 H 0.23 0.24 0.04 -0.55 8.34 8.29 2d9cA17 PHE 99 HA 0.03 -0.00 0.27 -0.75 4.62 4.16 2d9cA17 PHE 99 HB2 -0.00 -0.01 -0.12 -0.04 3.15 2.98 2d9cA17 PHE 99 HB3 0.00 -0.03 -0.23 -0.04 3.06 2.76 2d9cA17 PHE 99 HD2 0.06 0.01 -0.38 -0.04 7.28 6.93 2d9cA17 PHE 99 HE2 0.03 0.07 -0.15 -0.04 7.38 7.30 2d9cA17 PHE 99 HZ -0.16 0.03 -0.09 -0.04 7.32 7.05 2d9cA17 ARG 100 H 0.10 0.47 0.26 -0.55 8.46 8.73 2d9cA17 ARG 100 HA -0.02 0.31 0.91 -0.75 4.34 4.79 2d9cA17 ARG 100 HB2 -0.13 0.07 0.02 -0.04 1.90 1.83 2d9cA17 ARG 100 HB3 -0.02 0.01 0.06 -0.04 1.80 1.81 2d9cA17 ARG 100 HG2 0.06 -0.16 0.14 -0.04 1.67 1.67 2d9cA17 ARG 100 HG3 0.01 0.08 -0.36 -0.04 1.67 1.36 2d9cA17 ARG 100 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.15 2d9cA17 ARG 100 HD3 0.16 0.04 -0.05 -0.04 3.22 3.34 2d9cA17 LYS 101 H -0.01 0.79 0.42 -0.55 8.42 9.06 2d9cA17 LYS 101 HA 0.03 -0.09 0.37 -0.75 4.32 3.88 2d9cA17 LYS 101 HB2 -0.00 -0.02 -0.11 -0.04 1.87 1.70 2d9cA17 LYS 101 HB3 -0.00 -0.01 0.11 -0.04 1.79 1.85 2d9cA17 LYS 101 HG2 0.01 0.07 -0.13 -0.04 1.46 1.37 2d9cA17 LYS 101 HG3 0.01 -0.04 -0.02 -0.04 1.46 1.37 2d9cA17 LYS 101 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.61 2d9cA17 LYS 101 HD3 0.00 -0.04 -0.05 -0.04 1.68 1.56 2d9cA17 LYS 101 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 2d9cA17 LYS 101 HE3 0.00 0.02 -0.08 -0.04 2.99 2.89 2d9cA17 GLY 102 H 0.04 0.01 0.10 -0.55 8.43 8.04 2d9cA17 GLY 102 HA2 0.02 0.15 0.80 -0.51 4.01 4.47 2d9cA17 GLY 102 HA3 0.04 0.09 0.30 -0.51 4.01 3.93 2d9cA17 SER 103 H 0.02 0.23 0.17 -0.55 8.46 8.34 2d9cA17 SER 103 HA 0.02 0.07 0.55 -0.75 4.49 4.38 2d9cA17 SER 103 HB2 0.01 0.07 -0.13 -0.04 3.95 3.87 2d9cA17 SER 103 HB3 0.01 -0.01 -0.02 -0.04 3.93 3.87 2d9cA17 PRO 104 HA 0.01 0.07 0.34 -0.51 4.44 4.35 2d9cA17 PRO 104 HB2 0.01 0.03 0.07 -0.04 2.28 2.35 2d9cA17 PRO 104 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 2d9cA17 PRO 104 HG2 0.01 0.03 -0.02 -0.04 2.03 2.02 2d9cA17 PRO 104 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 2d9cA17 PRO 104 HD2 0.02 0.14 0.30 -0.04 3.68 4.10 2d9cA17 PRO 104 HD3 0.01 0.08 0.22 -0.04 3.65 3.91 2d9cA17 ASP 105 H 0.02 0.20 -0.33 -0.55 8.40 7.74 2d9cA17 ASP 105 HA 0.01 0.16 0.59 -0.75 4.63 4.63 2d9cA17 ASP 105 HB2 0.01 -0.01 -0.30 -0.04 2.71 2.37 2d9cA17 ASP 105 HB3 0.03 0.11 -0.11 -0.04 2.70 2.69 2d9cA17 ASP 106 H 0.01 0.05 0.07 -0.55 8.40 7.99 2d9cA17 ASP 106 HA 0.11 0.12 0.54 -0.75 4.63 4.64 2d9cA17 ASP 106 HB2 0.10 -0.05 -0.11 -0.04 2.71 2.62 2d9cA17 ASP 106 HB3 0.25 0.04 -0.17 -0.04 2.70 2.78 2d9cA17 VAL 107 H 0.20 0.46 0.26 -0.55 8.24 8.61 2d9cA17 VAL 107 HA 0.18 0.13 0.84 -0.75 4.13 4.52 2d9cA17 VAL 107 HB 0.06 0.01 0.04 -0.04 2.12 2.18 2d9cA17 VAL 107 HG13 -0.01 0.02 -0.19 -0.04 0.97 0.75 2d9cA17 VAL 107 HG23 0.06 0.02 -0.19 -0.04 0.95 0.80 2d9cA17 GLU 108 H -0.32 0.15 0.05 -0.55 8.60 7.94 2d9cA17 GLU 108 HA -1.01 -0.07 0.25 -0.75 4.29 2.71 2d9cA17 GLU 108 HB2 -0.72 -0.03 0.04 -0.04 2.09 1.34 2d9cA17 GLU 108 HB3 -0.31 0.01 0.11 -0.04 1.99 1.76 2d9cA17 GLU 108 HG2 -0.28 0.12 -0.51 -0.04 2.34 1.62 2d9cA17 GLU 108 HG3 -0.37 -0.02 -0.10 -0.04 2.34 1.81 2d9cA17 PHE 109 H -0.13 0.16 0.17 -0.55 8.34 7.98 2d9cA17 PHE 109 HA -0.12 0.14 0.81 -0.75 4.62 4.71 2d9cA17 PHE 109 HB2 -0.08 -0.01 0.09 -0.04 3.15 3.11 2d9cA17 PHE 109 HB3 -0.09 0.25 0.23 -0.04 3.06 3.41 2d9cA17 PHE 109 HD2 -0.05 -0.03 -0.07 -0.04 7.28 7.09 2d9cA17 PHE 109 HE2 -0.02 0.01 -0.08 -0.04 7.38 7.25 2d9cA17 PHE 109 HZ -0.02 -0.03 -0.01 -0.04 7.32 7.21 2d9cA17 LYS 110 H 0.07 0.22 0.18 -0.55 8.42 8.34 2d9cA17 LYS 110 HA -0.24 0.29 0.88 -0.75 4.32 4.49 2d9cA17 LYS 110 HB2 0.23 0.08 -0.03 -0.04 1.87 2.11 2d9cA17 LYS 110 HB3 0.02 -0.08 0.02 -0.04 1.79 1.71 2d9cA17 LYS 110 HG2 0.02 -0.30 0.10 -0.04 1.46 1.24 2d9cA17 LYS 110 HG3 -0.08 -0.01 0.18 -0.04 1.46 1.51 2d9cA17 LYS 110 HD2 0.16 0.05 -0.17 -0.04 1.69 1.69 2d9cA17 LYS 110 HD3 -0.02 0.04 0.09 -0.04 1.68 1.75 2d9cA17 LYS 110 HE2 -0.31 -0.01 0.07 -0.04 2.99 2.71 2d9cA17 LYS 110 HE3 -0.89 0.02 -0.26 -0.04 2.99 1.82 2d9cA17 SER 111 H -0.07 0.20 0.11 -0.55 8.46 8.16 2d9cA17 SER 111 HA -0.06 0.09 0.57 -0.75 4.49 4.34 2d9cA17 SER 111 HB2 -0.11 0.10 -0.24 -0.04 3.95 3.65 2d9cA17 SER 111 HB3 -0.08 -0.00 -0.07 -0.04 3.93 3.73 2d9cA17 GLY 112 H -0.03 0.55 0.08 -0.55 8.43 8.48 2d9cA17 GLY 112 HA2 0.02 0.12 0.48 -0.51 4.01 4.12 2d9cA17 GLY 112 HA3 0.01 -0.10 0.35 -0.51 4.01 3.76 2d9cA17 ALA 113 H 0.07 0.12 0.16 -0.55 8.40 8.20 2d9cA17 ALA 113 HA 0.11 0.08 0.37 -0.75 4.34 4.15 2d9cA17 ALA 113 HB3 0.07 0.02 0.10 -0.04 1.41 1.56 2d9cA17 GLY 114 H 0.08 -0.07 -0.31 -0.55 8.43 7.58 2d9cA17 GLY 114 HA2 -0.35 0.04 0.12 -0.51 4.01 3.31 2d9cA17 GLY 114 HA3 -0.43 0.21 0.80 -0.51 4.01 4.09 2d9cA17 THR 115 H 0.06 0.46 0.22 -0.55 8.28 8.47 2d9cA17 THR 115 HA 0.03 0.30 0.40 -0.75 4.39 4.37 2d9cA17 THR 115 HB 0.13 -0.08 0.19 -0.04 4.32 4.52 2d9cA17 THR 115 HG23 -0.02 -0.03 -0.18 -0.04 1.22 0.95 2d9cA17 GLU 116 H 0.00 0.56 0.48 -0.55 8.60 9.10 2d9cA17 GLU 116 HA 0.03 0.07 0.67 -0.75 4.29 4.31 2d9cA17 GLU 116 HB2 0.01 0.05 0.22 -0.04 2.09 2.34 2d9cA17 GLU 116 HB3 0.02 -0.04 0.30 -0.04 1.99 2.22 2d9cA17 GLU 116 HG2 0.03 -0.05 -0.35 -0.04 2.34 1.92 2d9cA17 GLU 116 HG3 0.03 0.20 0.14 -0.04 2.34 2.68 2d9cA17 LEU 117 H 0.12 0.21 0.05 -0.55 8.37 8.20 2d9cA17 LEU 117 HA 0.00 0.08 0.60 -0.75 4.35 4.27 2d9cA17 LEU 117 HB2 0.16 0.07 -0.07 -0.04 1.64 1.75 2d9cA17 LEU 117 HB3 0.21 -0.14 0.03 -0.04 1.64 1.69 2d9cA17 LEU 117 HG 0.03 -0.08 -0.33 -0.04 1.64 1.22 2d9cA17 LEU 117 HD13 -0.11 -0.02 -0.21 -0.04 0.93 0.55 2d9cA17 LEU 117 HD23 0.04 0.01 -0.27 -0.04 0.89 0.63 2d9cA17 SER 118 H -0.00 0.16 -0.07 -0.55 8.46 8.00 2d9cA17 SER 118 HA 0.02 0.20 0.94 -0.75 4.49 4.90 2d9cA17 SER 118 HB2 -0.00 -0.12 0.34 -0.04 3.95 4.13 2d9cA17 SER 118 HB3 0.01 0.02 0.09 -0.04 3.93 4.00 2d9cA17 VAL 119 H 0.02 0.17 -0.12 -0.55 8.24 7.77 2d9cA17 VAL 119 HA -0.00 -0.00 0.23 -0.75 4.13 3.60 2d9cA17 VAL 119 HB 0.02 -0.01 -0.15 -0.04 2.12 1.94 2d9cA17 VAL 119 HG13 0.02 -0.00 0.07 -0.04 0.97 1.02 2d9cA17 VAL 119 HG23 0.01 -0.04 -0.59 -0.04 0.95 0.28 2d9cA17 ARG 120 H -0.00 0.41 0.32 -0.55 8.46 8.63 2d9cA17 ARG 120 HA 0.00 0.11 0.92 -0.75 4.34 4.62 2d9cA17 ARG 120 HB2 -0.00 0.06 0.24 -0.04 1.90 2.15 2d9cA17 ARG 120 HB3 -0.00 0.07 0.02 -0.04 1.80 1.85 2d9cA17 ARG 120 HG2 0.00 -0.02 -0.05 -0.04 1.67 1.56 2d9cA17 ARG 120 HG3 -0.00 0.12 -0.00 -0.04 1.67 1.75 2d9cA17 ARG 120 HD2 -0.00 -0.03 -0.04 -0.04 3.22 3.10 2d9cA17 ARG 120 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.16 2d9cA17 ALA 121 H 0.00 0.15 0.13 -0.55 8.40 8.14 2d9cA17 ALA 121 HA 0.00 -0.08 0.35 -0.75 4.34 3.86 2d9cA17 ALA 121 HB3 0.00 0.02 0.10 -0.04 1.41 1.50 2d9cA17 LYS 122 H 0.00 -0.01 0.19 -0.55 8.42 8.04 2d9cA17 LYS 122 HA -0.00 0.09 0.41 -0.75 4.32 4.06 2d9cA17 LYS 122 HB2 0.00 -0.11 0.16 -0.04 1.87 1.88 2d9cA17 LYS 122 HB3 -0.00 0.14 0.04 -0.04 1.79 1.92 2d9cA17 LYS 122 HG2 -0.00 0.08 0.12 -0.04 1.46 1.62 2d9cA17 LYS 122 HG3 -0.00 -0.07 0.15 -0.04 1.46 1.50 2d9cA17 LYS 122 HD2 0.00 -0.05 0.06 -0.04 1.69 1.66 2d9cA17 LYS 122 HD3 -0.00 0.01 0.04 -0.04 1.68 1.69 2d9cA17 LYS 122 HE2 0.00 -0.03 0.04 -0.04 2.99 2.96 2d9cA17 LYS 122 HE3 0.00 -0.03 0.03 -0.04 2.99 2.94 2d9cA17 PRO 123 HA -0.00 0.10 0.43 -0.51 4.44 4.46 2d9cA17 PRO 123 HB2 -0.00 0.02 0.05 -0.04 2.28 2.31 2d9cA17 PRO 123 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 2d9cA17 PRO 123 HG2 -0.00 0.01 -0.02 -0.04 2.03 1.97 2d9cA17 PRO 123 HG3 -0.01 0.02 0.03 -0.04 2.03 2.03 2d9cA17 PRO 123 HD2 -0.00 0.06 0.20 -0.04 3.68 3.90 2d9cA17 PRO 123 HD3 -0.00 0.13 0.13 -0.04 3.65 3.86 2d9cA17 SER 124 H -0.00 0.22 0.19 -0.55 8.46 8.31 2d9cA17 SER 124 HA -0.00 0.11 0.62 -0.75 4.49 4.46 2d9cA17 SER 124 HB2 -0.00 0.01 0.04 -0.04 3.95 3.96 2d9cA17 SER 124 HB3 -0.00 0.13 -0.17 -0.04 3.93 3.85 2d9cA17 ALA 125 H -0.00 0.13 0.14 -0.55 8.40 8.12 2d9cA17 ALA 125 HA -0.00 0.17 0.81 -0.75 4.34 4.57 2d9cA17 ALA 125 HB3 -0.00 0.00 0.06 -0.04 1.41 1.43 2d9cA17 PRO 126 HA -0.00 0.07 0.36 -0.51 4.44 4.36 2d9cA17 PRO 126 HB2 -0.00 0.03 0.06 -0.04 2.28 2.32 2d9cA17 PRO 126 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 2d9cA17 PRO 126 HG2 -0.00 0.07 -0.07 -0.04 2.03 2.00 2d9cA17 PRO 126 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 2d9cA17 PRO 126 HD2 -0.00 0.07 0.19 -0.04 3.68 3.90 2d9cA17 PRO 126 HD3 -0.00 0.20 0.22 -0.04 3.65 4.03 2d9cA17 VAL 127 H -0.00 0.10 0.10 -0.55 8.24 7.89 2d9cA17 VAL 127 HA -0.00 -0.01 0.37 -0.75 4.13 3.73 2d9cA17 VAL 127 HB -0.00 0.04 0.13 -0.04 2.12 2.25 2d9cA17 VAL 127 HG13 -0.00 -0.00 0.08 -0.04 0.97 1.01 2d9cA17 VAL 127 HG23 -0.00 -0.03 -0.12 -0.04 0.95 0.75 2d9cA17 VAL 128 H -0.00 0.08 0.23 -0.55 8.24 7.99 2d9cA17 VAL 128 HA -0.00 0.17 0.58 -0.75 4.13 4.13 2d9cA17 VAL 128 HB -0.00 -0.09 0.18 -0.04 2.12 2.16 2d9cA17 VAL 128 HG13 -0.00 0.01 -0.17 -0.04 0.97 0.76 2d9cA17 VAL 128 HG23 -0.00 0.05 -0.01 -0.04 0.95 0.95 2d9cA17 SER 129 H -0.00 0.03 0.08 -0.55 8.46 8.02 2d9cA17 SER 129 HA -0.00 0.04 0.34 -0.75 4.49 4.12 2d9cA17 SER 129 HB2 -0.00 -0.04 0.12 -0.04 3.95 3.99 2d9cA17 SER 129 HB3 -0.00 -0.07 0.02 -0.04 3.93 3.84 2d9cA17 GLY 130 H -0.00 -0.13 -0.52 -0.55 8.43 7.24 2d9cA17 GLY 130 HA2 -0.00 -0.05 0.22 -0.51 4.01 3.67 2d9cA17 GLY 130 HA3 -0.00 0.21 0.49 -0.51 4.01 4.20 2d9cA17 SER 131 H -0.00 0.10 0.08 -0.55 8.46 8.09 2d9cA17 SER 131 HA -0.00 0.01 0.33 -0.75 4.49 4.08 2d9cA17 SER 131 HB2 -0.00 -0.01 0.12 -0.04 3.95 4.01 2d9cA17 SER 131 HB3 -0.00 0.06 -0.05 -0.04 3.93 3.90 2d9cA17 GLY 132 H -0.00 0.06 -0.13 -0.55 8.43 7.81 2d9cA17 GLY 132 HA2 -0.00 0.05 0.18 -0.51 4.01 3.73 2d9cA17 GLY 132 HA3 -0.00 0.21 0.80 -0.51 4.01 4.50 2d9cA17 PRO 133 HA -0.00 0.04 0.48 -0.51 4.44 4.45 2d9cA17 PRO 133 HB2 -0.00 0.02 -0.02 -0.04 2.28 2.24 2d9cA17 PRO 133 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 2d9cA17 PRO 133 HG2 -0.00 0.03 0.08 -0.04 2.03 2.10 2d9cA17 PRO 133 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 2d9cA17 PRO 133 HD2 -0.00 0.16 0.23 -0.04 3.68 4.03 2d9cA17 PRO 133 HD3 -0.00 0.12 0.18 -0.04 3.65 3.91 2d9cA17 SER 134 H -0.00 0.25 0.25 -0.55 8.46 8.41 2d9cA17 SER 134 HA -0.00 0.08 0.39 -0.75 4.49 4.21 2d9cA17 SER 134 HB2 -0.00 -0.07 0.03 -0.04 3.95 3.87 2d9cA17 SER 134 HB3 -0.00 0.23 -0.08 -0.04 3.93 4.04 2d9cA17 SER 135 H -0.00 0.26 0.10 -0.55 8.46 8.28 2d9cA17 SER 135 HA -0.00 0.10 0.74 -0.75 4.49 4.58 2d9cA17 SER 135 HB2 -0.00 0.01 0.05 -0.04 3.95 3.97 2d9cA17 SER 135 HB3 -0.00 -0.01 0.01 -0.04 3.93 3.89 2d9cA17 GLY 136 H -0.00 0.18 0.03 -0.55 8.43 8.09 2d9cA17 GLY 136 HA2 -0.00 0.13 0.28 -0.51 4.01 3.91 2d9cA17 GLY 136 HA3 -0.00 0.06 0.20 -0.51 4.01 3.75