============================================================================= 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. HIS 14 0.900 -12.343 -1.345 2.110 -99.200 -91.000 HIS 17 0.900 -7.860 -14.059 0.745 -99.200 -91.000 HIS 24 0.900 -2.110 -6.436 -6.804 -99.200 -91.000 PHE 36 1.000 12.666 7.273 -4.452 -99.200 -91.000 TYR 44 0.840 5.105 10.585 0.408 -99.200 -91.000 HIS 54 0.900 -18.219 -0.813 9.000 -99.200 -91.000 TYR 69 0.840 6.664 -8.151 2.650 -99.200 -91.000 HIS 73 0.900 11.515 -8.108 2.896 -99.200 -91.000 PHE 75 1.000 10.230 -2.667 2.727 -99.200 -91.000 PHE 77 1.000 5.140 0.235 9.902 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9iA12 GLY 1 HA2 -0.00 -0.03 0.13 -0.51 4.01 3.60 2d9iA12 GLY 1 HA3 -0.00 -0.08 0.21 -0.51 4.01 3.63 2d9iA12 SER 2 H -0.00 0.15 0.08 -0.55 8.46 8.14 2d9iA12 SER 2 HA -0.00 0.17 0.94 -0.75 4.49 4.85 2d9iA12 SER 2 HB2 -0.00 0.02 -0.06 -0.04 3.95 3.87 2d9iA12 SER 2 HB3 -0.00 0.02 0.02 -0.04 3.93 3.92 2d9iA12 SER 3 H -0.00 0.15 0.10 -0.55 8.46 8.16 2d9iA12 SER 3 HA -0.00 0.13 0.45 -0.75 4.49 4.31 2d9iA12 SER 3 HB2 -0.01 0.05 0.09 -0.04 3.95 4.04 2d9iA12 SER 3 HB3 -0.01 -0.03 0.12 -0.04 3.93 3.98 2d9iA12 GLY 4 H -0.01 0.07 -0.18 -0.55 8.43 7.76 2d9iA12 GLY 4 HA2 -0.01 0.05 0.24 -0.51 4.01 3.79 2d9iA12 GLY 4 HA3 -0.01 0.14 0.65 -0.51 4.01 4.28 2d9iA12 SER 5 H -0.01 0.16 0.01 -0.55 8.46 8.07 2d9iA12 SER 5 HA -0.01 0.13 0.65 -0.75 4.49 4.51 2d9iA12 SER 5 HB2 -0.01 0.00 0.04 -0.04 3.95 3.94 2d9iA12 SER 5 HB3 -0.01 0.05 -0.05 -0.04 3.93 3.87 2d9iA12 SER 6 H -0.01 0.16 0.15 -0.55 8.46 8.22 2d9iA12 SER 6 HA -0.01 0.08 0.62 -0.75 4.49 4.43 2d9iA12 SER 6 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.96 2d9iA12 SER 6 HB3 -0.00 0.07 0.12 -0.04 3.93 4.07 2d9iA12 GLY 7 H -0.01 0.26 0.11 -0.55 8.43 8.24 2d9iA12 GLY 7 HA2 -0.00 0.06 0.83 -0.51 4.01 4.38 2d9iA12 GLY 7 HA3 -0.01 0.10 0.36 -0.51 4.01 3.94 2d9iA12 GLN 8 H -0.00 0.09 0.02 -0.55 8.47 8.02 2d9iA12 GLN 8 HA -0.01 0.21 0.66 -0.75 4.36 4.47 2d9iA12 GLN 8 HB2 -0.00 -0.04 0.10 -0.04 2.15 2.17 2d9iA12 GLN 8 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.03 2d9iA12 GLN 8 HG2 -0.00 0.05 0.01 -0.04 2.40 2.41 2d9iA12 GLN 8 HG3 -0.00 0.01 0.05 -0.04 2.39 2.40 2d9iA12 GLN 8 HE21 -0.00 0.01 -0.08 -0.04 6.97 6.85 2d9iA12 GLN 8 HE22 -0.00 0.03 -0.02 -0.04 7.69 7.66 2d9iA12 ASN 9 H -0.00 -0.03 0.08 -0.55 8.53 8.03 2d9iA12 ASN 9 HA -0.02 0.25 0.72 -0.75 4.76 4.96 2d9iA12 ASN 9 HB2 0.01 -0.04 0.02 -0.04 2.88 2.83 2d9iA12 ASN 9 HB3 -0.04 0.10 0.14 -0.04 2.79 2.94 2d9iA12 ASN 9 HD21 -0.06 0.09 0.05 -0.04 7.03 7.06 2d9iA12 ASN 9 HD22 -0.03 0.02 0.01 -0.04 7.74 7.70 2d9iA12 VAL 10 H 0.00 -0.08 -0.16 -0.55 8.24 7.45 2d9iA12 VAL 10 HA 0.01 0.22 0.86 -0.75 4.13 4.47 2d9iA12 VAL 10 HB 0.02 -0.02 -0.03 -0.04 2.12 2.05 2d9iA12 VAL 10 HG13 0.00 -0.01 0.10 -0.04 0.97 1.02 2d9iA12 VAL 10 HG23 0.00 -0.02 -0.32 -0.04 0.95 0.57 2d9iA12 LEU 11 H -0.01 0.64 0.14 -0.55 8.37 8.61 2d9iA12 LEU 11 HA -0.03 0.20 0.91 -0.75 4.35 4.68 2d9iA12 LEU 11 HB2 -0.03 0.08 -0.07 -0.04 1.64 1.57 2d9iA12 LEU 11 HB3 -0.02 0.07 0.15 -0.04 1.64 1.79 2d9iA12 LEU 11 HG -0.04 -0.11 -0.42 -0.04 1.64 1.03 2d9iA12 LEU 11 HD13 -0.12 0.00 -0.07 -0.04 0.93 0.70 2d9iA12 LEU 11 HD23 -0.02 -0.01 -0.15 -0.04 0.89 0.67 2d9iA12 ASP 12 H -0.03 0.25 0.10 -0.55 8.40 8.17 2d9iA12 ASP 12 HA 0.00 -0.00 0.78 -0.75 4.63 4.66 2d9iA12 ASP 12 HB2 -0.01 -0.02 0.05 -0.04 2.71 2.69 2d9iA12 ASP 12 HB3 -0.02 0.05 0.14 -0.04 2.70 2.83 2d9iA12 LEU 13 H 0.02 0.71 0.36 -0.55 8.37 8.92 2d9iA12 LEU 13 HA -0.00 0.20 0.82 -0.75 4.35 4.62 2d9iA12 LEU 13 HB2 -0.00 -0.03 0.00 -0.04 1.64 1.58 2d9iA12 LEU 13 HB3 -0.00 -0.11 0.06 -0.04 1.64 1.55 2d9iA12 LEU 13 HG -0.02 0.09 -0.24 -0.04 1.64 1.43 2d9iA12 LEU 13 HD13 -0.03 0.00 -0.15 -0.04 0.93 0.71 2d9iA12 LEU 13 HD23 -0.01 0.05 -0.15 -0.04 0.89 0.74 2d9iA12 HIS 14 H 0.11 0.13 0.10 -0.55 8.41 8.21 2d9iA12 HIS 14 HA 0.00 0.10 0.44 -0.75 4.63 4.42 2d9iA12 HIS 14 HB2 0.00 -0.05 -0.14 -0.04 3.26 3.04 2d9iA12 HIS 14 HB3 -0.00 -0.01 0.07 -0.04 3.20 3.22 2d9iA12 HIS 14 HD2 0.00 0.02 -0.54 -0.04 6.97 6.41 2d9iA12 HIS 14 HE1 0.04 0.04 0.03 -0.04 7.75 7.82 2d9iA12 GLY 15 H -0.15 0.14 0.24 -0.55 8.43 8.12 2d9iA12 GLY 15 HA2 0.00 -0.02 0.41 -0.51 4.01 3.88 2d9iA12 GLY 15 HA3 0.10 0.20 0.87 -0.51 4.01 4.68 2d9iA12 LEU 16 H 0.03 0.42 -0.28 -0.55 8.37 7.99 2d9iA12 LEU 16 HA 0.06 0.07 0.46 -0.75 4.35 4.18 2d9iA12 LEU 16 HB2 0.04 0.19 0.11 -0.04 1.64 1.94 2d9iA12 LEU 16 HB3 0.08 -0.14 0.06 -0.04 1.64 1.59 2d9iA12 LEU 16 HG 0.03 0.04 -0.05 -0.04 1.64 1.63 2d9iA12 LEU 16 HD13 0.00 0.02 -0.04 -0.04 0.93 0.88 2d9iA12 LEU 16 HD23 0.10 -0.02 0.03 -0.04 0.89 0.95 2d9iA12 HIS 17 H 0.13 0.12 0.19 -0.55 8.41 8.31 2d9iA12 HIS 17 HA -0.01 0.21 0.69 -0.75 4.63 4.76 2d9iA12 HIS 17 HB2 -0.00 0.14 0.14 -0.04 3.26 3.49 2d9iA12 HIS 17 HB3 -0.00 -0.12 0.11 -0.04 3.20 3.14 2d9iA12 HIS 17 HD2 -0.02 0.09 0.08 -0.04 6.97 7.08 2d9iA12 HIS 17 HE1 -0.01 0.07 0.03 -0.04 7.75 7.79 2d9iA12 VAL 18 H -0.50 0.23 0.14 -0.55 8.24 7.56 2d9iA12 VAL 18 HA -0.14 0.05 0.30 -0.75 4.13 3.59 2d9iA12 VAL 18 HB -0.42 -0.06 0.14 -0.04 2.12 1.74 2d9iA12 VAL 18 HG13 -0.11 0.04 -0.06 -0.04 0.97 0.79 2d9iA12 VAL 18 HG23 -0.18 0.11 -0.02 -0.04 0.95 0.82 2d9iA12 ASP 19 H -0.28 0.10 -0.17 -0.55 8.40 7.51 2d9iA12 ASP 19 HA -0.05 0.08 0.36 -0.75 4.63 4.26 2d9iA12 ASP 19 HB2 0.02 0.07 0.06 -0.04 2.71 2.82 2d9iA12 ASP 19 HB3 0.05 -0.00 0.10 -0.04 2.70 2.80 2d9iA12 GLU 20 H 0.04 0.10 -0.34 -0.55 8.60 7.84 2d9iA12 GLU 20 HA -0.03 0.07 0.47 -0.75 4.29 4.04 2d9iA12 GLU 20 HB2 0.09 -0.03 0.26 -0.04 2.09 2.37 2d9iA12 GLU 20 HB3 0.15 0.05 0.01 -0.04 1.99 2.16 2d9iA12 GLU 20 HG2 0.05 -0.02 0.02 -0.04 2.34 2.35 2d9iA12 GLU 20 HG3 0.08 -0.04 0.09 -0.04 2.34 2.43 2d9iA12 ALA 21 H 0.02 0.56 -0.06 -0.55 8.40 8.37 2d9iA12 ALA 21 HA 0.06 0.05 0.29 -0.75 4.34 3.99 2d9iA12 ALA 21 HB3 -0.03 0.01 -0.04 -0.04 1.41 1.31 2d9iA12 LEU 22 H -0.07 0.70 -0.23 -0.55 8.37 8.23 2d9iA12 LEU 22 HA -0.18 0.01 0.36 -0.75 4.35 3.79 2d9iA12 LEU 22 HB2 -0.09 0.12 0.12 -0.04 1.64 1.75 2d9iA12 LEU 22 HB3 -0.15 0.01 -0.05 -0.04 1.64 1.42 2d9iA12 LEU 22 HG -0.10 -0.03 -0.01 -0.04 1.64 1.46 2d9iA12 LEU 22 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.74 2d9iA12 LEU 22 HD23 -0.18 -0.01 -0.10 -0.04 0.89 0.56 2d9iA12 GLU 23 H -0.09 0.55 -0.00 -0.55 8.60 8.51 2d9iA12 GLU 23 HA -0.10 -0.01 0.42 -0.75 4.29 3.84 2d9iA12 GLU 23 HB2 -0.16 0.13 0.26 -0.04 2.09 2.28 2d9iA12 GLU 23 HB3 -0.17 -0.05 0.04 -0.04 1.99 1.78 2d9iA12 GLU 23 HG2 -0.06 -0.04 0.09 -0.04 2.34 2.28 2d9iA12 GLU 23 HG3 -0.06 0.07 0.16 -0.04 2.34 2.47 2d9iA12 HIS 24 H -0.05 0.71 -0.27 -0.55 8.41 8.25 2d9iA12 HIS 24 HA -0.04 -0.00 0.46 -0.75 4.63 4.30 2d9iA12 HIS 24 HB2 -0.04 0.11 0.06 -0.04 3.26 3.34 2d9iA12 HIS 24 HB3 -0.04 -0.02 -0.05 -0.04 3.20 3.05 2d9iA12 HIS 24 HD2 -0.01 -0.10 -0.18 -0.04 6.97 6.64 2d9iA12 HIS 24 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.69 2d9iA12 LEU 25 H -0.05 0.47 -0.25 -0.55 8.37 7.99 2d9iA12 LEU 25 HA -0.07 0.03 0.48 -0.75 4.35 4.04 2d9iA12 LEU 25 HB2 -0.12 -0.03 0.07 -0.04 1.64 1.52 2d9iA12 LEU 25 HB3 -0.23 0.15 0.22 -0.04 1.64 1.74 2d9iA12 LEU 25 HG -0.24 0.01 -0.17 -0.04 1.64 1.20 2d9iA12 LEU 25 HD13 -0.13 -0.01 -0.03 -0.04 0.93 0.71 2d9iA12 LEU 25 HD23 -0.34 -0.02 -0.08 -0.04 0.89 0.41 2d9iA12 MET 26 H -0.14 0.46 -0.14 -0.55 8.47 8.09 2d9iA12 MET 26 HA -0.06 0.12 0.57 -0.75 4.52 4.41 2d9iA12 MET 26 HB2 -0.05 0.04 0.15 -0.04 2.15 2.25 2d9iA12 MET 26 HB3 0.07 -0.01 0.01 -0.04 2.03 2.05 2d9iA12 MET 26 HG2 -0.51 0.01 -0.05 -0.04 2.63 2.03 2d9iA12 MET 26 HG3 -0.40 0.22 0.01 -0.04 2.56 2.35 2d9iA12 MET 26 HE3 -0.17 -0.00 -0.31 -0.04 2.10 1.57 2d9iA12 ARG 27 H -0.03 0.65 0.11 -0.55 8.46 8.64 2d9iA12 ARG 27 HA 0.02 0.03 0.38 -0.75 4.34 4.02 2d9iA12 ARG 27 HB2 -0.00 0.13 0.20 -0.04 1.90 2.19 2d9iA12 ARG 27 HB3 0.03 -0.02 -0.00 -0.04 1.80 1.76 2d9iA12 ARG 27 HG2 -0.02 -0.02 0.09 -0.04 1.67 1.69 2d9iA12 ARG 27 HG3 -0.05 -0.02 0.03 -0.04 1.67 1.59 2d9iA12 ARG 27 HD2 0.01 -0.02 0.08 -0.04 3.22 3.25 2d9iA12 ARG 27 HD3 -0.00 -0.01 0.03 -0.04 3.22 3.20 2d9iA12 VAL 28 H 0.01 0.37 -0.47 -0.55 8.24 7.60 2d9iA12 VAL 28 HA 0.02 -0.00 0.58 -0.75 4.13 3.98 2d9iA12 VAL 28 HB -0.00 -0.04 0.04 -0.04 2.12 2.07 2d9iA12 VAL 28 HG13 0.03 -0.02 0.06 -0.04 0.97 1.01 2d9iA12 VAL 28 HG23 -0.03 -0.05 0.02 -0.04 0.95 0.84 2d9iA12 LEU 29 H -0.02 0.34 -0.27 -0.55 8.37 7.87 2d9iA12 LEU 29 HA -0.02 0.01 0.35 -0.75 4.35 3.94 2d9iA12 LEU 29 HB2 -0.04 0.09 0.29 -0.04 1.64 1.95 2d9iA12 LEU 29 HB3 -0.01 -0.03 0.05 -0.04 1.64 1.62 2d9iA12 LEU 29 HG -0.16 0.09 0.13 -0.04 1.64 1.67 2d9iA12 LEU 29 HD13 -0.48 -0.05 -0.04 -0.04 0.93 0.32 2d9iA12 LEU 29 HD23 -0.23 -0.02 0.01 -0.04 0.89 0.61 2d9iA12 GLU 30 H 0.03 0.20 -0.79 -0.55 8.60 7.50 2d9iA12 GLU 30 HA 0.07 0.17 0.72 -0.75 4.29 4.49 2d9iA12 GLU 30 HB2 0.04 0.12 0.10 -0.04 2.09 2.31 2d9iA12 GLU 30 HB3 0.04 -0.04 0.01 -0.04 1.99 1.95 2d9iA12 GLU 30 HG2 0.07 -0.01 0.01 -0.04 2.34 2.37 2d9iA12 GLU 30 HG3 0.08 0.10 -0.06 -0.04 2.34 2.41 2d9iA12 LYS 31 H 0.03 0.28 0.02 -0.55 8.42 8.20 2d9iA12 LYS 31 HA 0.03 0.09 0.69 -0.75 4.32 4.38 2d9iA12 LYS 31 HB2 0.03 0.07 0.17 -0.04 1.87 2.10 2d9iA12 LYS 31 HB3 0.03 -0.02 0.27 -0.04 1.79 2.02 2d9iA12 LYS 31 HG2 0.02 0.01 0.00 -0.04 1.46 1.45 2d9iA12 LYS 31 HG3 0.02 -0.06 -0.09 -0.04 1.46 1.29 2d9iA12 LYS 31 HD2 0.02 -0.02 0.05 -0.04 1.69 1.70 2d9iA12 LYS 31 HD3 0.02 0.02 0.04 -0.04 1.68 1.72 2d9iA12 LYS 31 HE2 0.02 0.01 0.00 -0.04 2.99 2.97 2d9iA12 LYS 31 HE3 0.01 -0.02 0.00 -0.04 2.99 2.95 2d9iA12 LYS 32 H 0.03 0.56 0.25 -0.55 8.42 8.71 2d9iA12 LYS 32 HA 0.03 -0.02 0.36 -0.75 4.32 3.94 2d9iA12 LYS 32 HB2 0.01 0.07 -0.01 -0.04 1.87 1.91 2d9iA12 LYS 32 HB3 -0.00 0.01 0.03 -0.04 1.79 1.78 2d9iA12 LYS 32 HG2 0.01 -0.06 0.20 -0.04 1.46 1.56 2d9iA12 LYS 32 HG3 -0.01 -0.03 -0.04 -0.04 1.46 1.35 2d9iA12 LYS 32 HD2 -0.01 0.02 0.09 -0.04 1.69 1.75 2d9iA12 LYS 32 HD3 0.01 -0.08 0.07 -0.04 1.68 1.63 2d9iA12 LYS 32 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.85 2d9iA12 LYS 32 HE3 -0.01 0.36 0.06 -0.04 2.99 3.36 2d9iA12 THR 33 H 0.07 0.19 -0.72 -0.55 8.28 7.27 2d9iA12 THR 33 HA 0.28 0.09 0.42 -0.75 4.39 4.42 2d9iA12 THR 33 HB 0.14 0.06 -0.01 -0.04 4.32 4.46 2d9iA12 THR 33 HG23 0.10 0.02 -0.11 -0.04 1.22 1.19 2d9iA12 GLU 34 H 0.07 0.26 -0.42 -0.55 8.60 7.97 2d9iA12 GLU 34 HA 0.03 0.04 0.42 -0.75 4.29 4.03 2d9iA12 GLU 34 HB2 0.04 0.25 0.35 -0.04 2.09 2.68 2d9iA12 GLU 34 HB3 0.03 -0.05 0.27 -0.04 1.99 2.21 2d9iA12 GLU 34 HG2 0.01 -0.07 -0.09 -0.04 2.34 2.15 2d9iA12 GLU 34 HG3 0.01 0.02 0.07 -0.04 2.34 2.40 2d9iA12 GLU 35 H 0.05 0.43 -0.02 -0.55 8.60 8.51 2d9iA12 GLU 35 HA 0.01 -0.01 0.42 -0.75 4.29 3.95 2d9iA12 GLU 35 HB2 0.05 0.12 0.00 -0.04 2.09 2.22 2d9iA12 GLU 35 HB3 0.03 -0.03 0.02 -0.04 1.99 1.97 2d9iA12 GLU 35 HG2 0.02 -0.02 0.02 -0.04 2.34 2.31 2d9iA12 GLU 35 HG3 0.03 0.07 0.03 -0.04 2.34 2.43 2d9iA12 PHE 36 H 0.17 0.28 -0.59 -0.55 8.34 7.64 2d9iA12 PHE 36 HA -0.02 -0.13 0.26 -0.75 4.62 3.97 2d9iA12 PHE 36 HB2 -0.03 0.04 0.02 -0.04 3.15 3.14 2d9iA12 PHE 36 HB3 -0.01 0.09 0.14 -0.04 3.06 3.23 2d9iA12 PHE 36 HD2 -0.01 -0.14 -0.04 -0.04 7.28 7.05 2d9iA12 PHE 36 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.27 2d9iA12 PHE 36 HZ 0.01 -0.05 -0.00 -0.04 7.32 7.24 2d9iA12 LYS 37 H -0.14 0.42 -0.35 -0.55 8.42 7.79 2d9iA12 LYS 37 HA -0.59 0.11 0.65 -0.75 4.32 3.73 2d9iA12 LYS 37 HB2 -0.16 0.06 0.13 -0.04 1.87 1.86 2d9iA12 LYS 37 HB3 -0.22 -0.06 -0.01 -0.04 1.79 1.46 2d9iA12 LYS 37 HG2 -0.44 -0.07 -0.04 -0.04 1.46 0.88 2d9iA12 LYS 37 HG3 -0.78 -0.01 -0.12 -0.04 1.46 0.52 2d9iA12 LYS 37 HD2 0.01 0.14 -0.08 -0.04 1.69 1.72 2d9iA12 LYS 37 HD3 -0.07 -0.06 -0.02 -0.04 1.68 1.49 2d9iA12 LYS 37 HE2 0.13 -0.00 -0.16 -0.04 2.99 2.92 2d9iA12 LYS 37 HE3 0.05 0.09 -0.05 -0.04 2.99 3.04 2d9iA12 GLN 38 H -0.08 0.61 0.12 -0.55 8.47 8.58 2d9iA12 GLN 38 HA -0.06 0.02 0.41 -0.75 4.36 3.98 2d9iA12 GLN 38 HB2 -0.02 0.02 0.10 -0.04 2.15 2.20 2d9iA12 GLN 38 HB3 -0.02 -0.04 -0.04 -0.04 2.02 1.88 2d9iA12 GLN 38 HG2 -0.01 -0.07 -0.01 -0.04 2.40 2.27 2d9iA12 GLN 38 HG3 -0.03 -0.02 0.03 -0.04 2.39 2.33 2d9iA12 GLN 38 HE21 -0.05 0.02 -0.09 -0.04 6.97 6.81 2d9iA12 GLN 38 HE22 -0.05 -0.00 -0.05 -0.04 7.69 7.54 2d9iA12 ASN 39 H -0.02 0.23 0.04 -0.55 8.53 8.23 2d9iA12 ASN 39 HA -0.01 0.08 0.72 -0.75 4.76 4.78 2d9iA12 ASN 39 HB2 0.01 -0.01 0.18 -0.04 2.88 3.02 2d9iA12 ASN 39 HB3 0.01 0.03 -0.01 -0.04 2.79 2.77 2d9iA12 ASN 39 HD21 0.00 0.02 -0.01 -0.04 7.03 7.01 2d9iA12 ASN 39 HD22 0.00 -0.05 -0.01 -0.04 7.74 7.64 2d9iA12 GLY 40 H 0.02 0.40 -0.01 -0.55 8.43 8.30 2d9iA12 GLY 40 HA2 0.03 0.33 0.40 -0.51 4.01 4.26 2d9iA12 GLY 40 HA3 0.02 0.11 0.82 -0.51 4.01 4.45 2d9iA12 GLY 41 H 0.35 0.39 0.21 -0.55 8.43 8.84 2d9iA12 GLY 41 HA2 0.03 0.10 0.59 -0.51 4.01 4.23 2d9iA12 GLY 41 HA3 0.06 -0.02 0.32 -0.51 4.01 3.86 2d9iA12 LYS 42 H -0.14 0.07 0.16 -0.55 8.42 7.95 2d9iA12 LYS 42 HA -0.29 0.10 0.50 -0.75 4.32 3.88 2d9iA12 LYS 42 HB2 -0.50 0.10 0.20 -0.04 1.87 1.63 2d9iA12 LYS 42 HB3 -1.29 -0.07 0.07 -0.04 1.79 0.45 2d9iA12 LYS 42 HG2 -0.24 0.04 0.05 -0.04 1.46 1.27 2d9iA12 LYS 42 HG3 -0.18 -0.03 0.12 -0.04 1.46 1.32 2d9iA12 LYS 42 HD2 -0.53 -0.01 -0.02 -0.04 1.69 1.09 2d9iA12 LYS 42 HD3 -0.05 -0.00 0.00 -0.04 1.68 1.59 2d9iA12 LYS 42 HE2 -0.09 0.01 0.05 -0.04 2.99 2.92 2d9iA12 LYS 42 HE3 -0.13 0.04 0.03 -0.04 2.99 2.89 2d9iA12 PRO 43 HA -1.25 0.17 0.44 -0.51 4.44 3.29 2d9iA12 PRO 43 HB2 -0.08 -0.00 0.09 -0.04 2.28 2.25 2d9iA12 PRO 43 HB3 -0.09 0.07 0.15 -0.04 2.02 2.11 2d9iA12 PRO 43 HG2 0.06 -0.04 0.01 -0.04 2.03 2.02 2d9iA12 PRO 43 HG3 0.02 0.04 0.08 -0.04 2.03 2.12 2d9iA12 PRO 43 HD2 -0.29 -0.01 0.24 -0.04 3.68 3.57 2d9iA12 PRO 43 HD3 -0.11 0.25 0.27 -0.04 3.65 4.02 2d9iA12 TYR 44 H -0.68 -0.01 -0.66 -0.55 8.29 6.39 2d9iA12 TYR 44 HA -0.10 0.10 1.00 -0.75 4.56 4.81 2d9iA12 TYR 44 HB2 -0.03 -0.07 -0.14 -0.04 3.06 2.77 2d9iA12 TYR 44 HB3 -0.05 0.02 -0.20 -0.04 2.98 2.71 2d9iA12 TYR 44 HD2 -0.04 0.02 -0.32 -0.04 7.15 6.77 2d9iA12 TYR 44 HE2 -0.02 -0.01 -0.09 -0.04 6.85 6.69 2d9iA12 LEU 45 H 0.18 0.27 0.12 -0.55 8.37 8.40 2d9iA12 LEU 45 HA 0.06 0.10 0.77 -0.75 4.35 4.53 2d9iA12 LEU 45 HB2 -0.03 0.07 -0.20 -0.04 1.64 1.44 2d9iA12 LEU 45 HB3 0.00 -0.02 0.06 -0.04 1.64 1.64 2d9iA12 LEU 45 HG 0.00 0.13 0.09 -0.04 1.64 1.83 2d9iA12 LEU 45 HD13 -0.02 -0.02 0.12 -0.04 0.93 0.97 2d9iA12 LEU 45 HD23 -0.03 -0.03 -0.08 -0.04 0.89 0.71 2d9iA12 SER 46 H 0.08 0.33 0.16 -0.55 8.46 8.48 2d9iA12 SER 46 HA 0.04 0.11 0.66 -0.75 4.49 4.55 2d9iA12 SER 46 HB2 0.08 0.02 -0.01 -0.04 3.95 4.00 2d9iA12 SER 46 HB3 0.03 -0.12 0.02 -0.04 3.93 3.82 2d9iA12 VAL 47 H 0.02 0.12 0.17 -0.55 8.24 8.00 2d9iA12 VAL 47 HA -0.00 0.32 0.86 -0.75 4.13 4.55 2d9iA12 VAL 47 HB -0.01 -0.01 0.21 -0.04 2.12 2.27 2d9iA12 VAL 47 HG13 -0.03 -0.02 -0.16 -0.04 0.97 0.72 2d9iA12 VAL 47 HG23 -0.03 0.11 -0.19 -0.04 0.95 0.81 2d9iA12 ILE 48 H 0.00 0.40 0.06 -0.55 8.25 8.17 2d9iA12 ILE 48 HA 0.02 0.39 1.06 -0.75 4.18 4.89 2d9iA12 ILE 48 HB 0.02 -0.08 0.18 -0.04 1.89 1.96 2d9iA12 ILE 48 HG12 0.00 0.04 -0.08 -0.04 1.49 1.41 2d9iA12 ILE 48 HG13 0.01 0.03 -0.13 -0.04 1.21 1.08 2d9iA12 ILE 48 HG23 0.04 0.04 -0.10 -0.04 0.93 0.88 2d9iA12 ILE 48 HD13 0.00 -0.01 -0.22 -0.04 0.88 0.61 2d9iA12 THR 49 H 0.03 0.34 0.18 -0.55 8.28 8.28 2d9iA12 THR 49 HA 0.02 0.07 0.67 -0.75 4.39 4.40 2d9iA12 THR 49 HB -0.01 -0.18 0.05 -0.04 4.32 4.13 2d9iA12 THR 49 HG23 -0.01 0.03 -0.14 -0.04 1.22 1.06 2d9iA12 GLY 50 H 0.06 0.20 0.09 -0.55 8.43 8.23 2d9iA12 GLY 50 HA2 0.29 0.01 0.39 -0.51 4.01 4.20 2d9iA12 GLY 50 HA3 0.07 0.08 0.39 -0.51 4.01 4.04 2d9iA12 ARG 51 H 0.19 0.11 0.14 -0.55 8.46 8.36 2d9iA12 ARG 51 HA 0.04 0.22 0.89 -0.75 4.34 4.73 2d9iA12 ARG 51 HB2 0.02 -0.07 0.11 -0.04 1.90 1.92 2d9iA12 ARG 51 HB3 0.03 0.01 0.07 -0.04 1.80 1.87 2d9iA12 ARG 51 HG2 0.01 0.16 0.14 -0.04 1.67 1.95 2d9iA12 ARG 51 HG3 -0.00 -0.03 0.01 -0.04 1.67 1.61 2d9iA12 ARG 51 HD2 0.00 0.05 -0.24 -0.04 3.22 2.99 2d9iA12 ARG 51 HD3 -0.00 0.00 0.01 -0.04 3.22 3.18 2d9iA12 GLY 52 H 0.01 0.27 0.14 -0.55 8.43 8.30 2d9iA12 GLY 52 HA2 -0.01 0.01 0.33 -0.51 4.01 3.82 2d9iA12 GLY 52 HA3 -0.03 0.06 0.32 -0.51 4.01 3.85 2d9iA12 ASN 53 H -0.06 0.21 0.14 -0.55 8.53 8.28 2d9iA12 ASN 53 HA 0.04 0.11 0.83 -0.75 4.76 4.98 2d9iA12 ASN 53 HB2 0.02 0.11 -0.04 -0.04 2.88 2.93 2d9iA12 ASN 53 HB3 0.01 -0.03 -0.16 -0.04 2.79 2.57 2d9iA12 ASN 53 HD21 -0.01 -0.10 -0.08 -0.04 7.03 6.80 2d9iA12 ASN 53 HD22 -0.02 0.04 0.01 -0.04 7.74 7.73 2d9iA12 HIS 54 H 0.14 0.08 0.12 -0.55 8.41 8.21 2d9iA12 HIS 54 HA 0.01 0.18 0.76 -0.75 4.63 4.83 2d9iA12 HIS 54 HB2 0.01 -0.04 0.16 -0.04 3.26 3.36 2d9iA12 HIS 54 HB3 0.01 0.02 -0.01 -0.04 3.20 3.18 2d9iA12 HIS 54 HD2 0.04 0.02 -0.06 -0.04 6.97 6.93 2d9iA12 HIS 54 HE1 0.02 -0.00 -0.02 -0.04 7.75 7.70 2d9iA12 SER 55 H 0.11 -0.00 0.07 -0.55 8.46 8.08 2d9iA12 SER 55 HA 0.05 0.22 0.73 -0.75 4.49 4.73 2d9iA12 SER 55 HB2 0.04 0.14 -0.07 -0.04 3.95 4.01 2d9iA12 SER 55 HB3 0.03 -0.15 0.08 -0.04 3.93 3.85 2d9iA12 GLN 56 H 0.02 0.10 0.10 -0.55 8.47 8.14 2d9iA12 GLN 56 HA 0.01 0.20 0.69 -0.75 4.36 4.51 2d9iA12 GLN 56 HB2 0.01 0.02 0.01 -0.04 2.15 2.15 2d9iA12 GLN 56 HB3 0.01 0.06 0.01 -0.04 2.02 2.06 2d9iA12 GLN 56 HG2 0.01 -0.03 0.12 -0.04 2.40 2.46 2d9iA12 GLN 56 HG3 0.01 0.01 -0.02 -0.04 2.39 2.36 2d9iA12 GLN 56 HE21 0.01 0.00 0.02 -0.04 6.97 6.96 2d9iA12 GLN 56 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 2d9iA12 GLY 57 H 0.01 0.02 0.01 -0.55 8.43 7.93 2d9iA12 GLY 57 HA2 0.01 0.11 0.59 -0.51 4.01 4.21 2d9iA12 GLY 57 HA3 0.01 0.03 0.37 -0.51 4.01 3.90 2d9iA12 GLY 58 H 0.01 0.36 -0.01 -0.55 8.43 8.24 2d9iA12 GLY 58 HA2 0.01 -0.05 0.32 -0.51 4.01 3.78 2d9iA12 GLY 58 HA3 0.00 0.07 0.26 -0.51 4.01 3.84 2d9iA12 VAL 59 H 0.01 0.08 0.06 -0.55 8.24 7.84 2d9iA12 VAL 59 HA 0.02 0.17 0.73 -0.75 4.13 4.30 2d9iA12 VAL 59 HB 0.03 0.04 0.03 -0.04 2.12 2.18 2d9iA12 VAL 59 HG13 0.02 0.02 0.02 -0.04 0.97 0.99 2d9iA12 VAL 59 HG23 0.07 -0.06 0.07 -0.04 0.95 0.99 2d9iA12 ALA 60 H -0.00 0.08 0.09 -0.55 8.40 8.02 2d9iA12 ALA 60 HA -0.04 0.21 0.78 -0.75 4.34 4.55 2d9iA12 ALA 60 HB3 -0.04 0.01 0.02 -0.04 1.41 1.36 2d9iA12 ARG 61 H -0.04 0.27 0.10 -0.55 8.46 8.24 2d9iA12 ARG 61 HA -0.03 0.16 0.52 -0.75 4.34 4.24 2d9iA12 ARG 61 HB2 -0.05 -0.00 0.12 -0.04 1.90 1.92 2d9iA12 ARG 61 HB3 -0.06 0.01 0.18 -0.04 1.80 1.89 2d9iA12 ARG 61 HG2 -0.02 0.03 -0.02 -0.04 1.67 1.62 2d9iA12 ARG 61 HG3 -0.02 0.04 -0.04 -0.04 1.67 1.61 2d9iA12 ARG 61 HD2 -0.01 0.06 -0.00 -0.04 3.22 3.23 2d9iA12 ARG 61 HD3 -0.03 -0.04 0.03 -0.04 3.22 3.15 2d9iA12 ILE 62 H -0.04 0.00 -0.66 -0.55 8.25 7.00 2d9iA12 ILE 62 HA -0.07 0.12 0.61 -0.75 4.18 4.10 2d9iA12 ILE 62 HB -0.04 -0.05 0.10 -0.04 1.89 1.86 2d9iA12 ILE 62 HG12 -0.07 -0.04 -0.13 -0.04 1.49 1.21 2d9iA12 ILE 62 HG13 -0.06 -0.13 -0.02 -0.04 1.21 0.95 2d9iA12 ILE 62 HG23 -0.04 0.01 -0.19 -0.04 0.93 0.66 2d9iA12 ILE 62 HD13 -0.05 0.11 -0.04 -0.04 0.88 0.86 2d9iA12 LYS 63 H -0.02 0.11 -0.02 -0.55 8.42 7.93 2d9iA12 LYS 63 HA -0.02 0.04 0.28 -0.75 4.32 3.86 2d9iA12 LYS 63 HB2 0.00 -0.04 0.08 -0.04 1.87 1.87 2d9iA12 LYS 63 HB3 0.01 0.10 -0.03 -0.04 1.79 1.83 2d9iA12 LYS 63 HG2 0.02 0.02 -0.05 -0.04 1.46 1.42 2d9iA12 LYS 63 HG3 0.01 -0.05 -0.01 -0.04 1.46 1.37 2d9iA12 LYS 63 HD2 0.04 -0.01 -0.05 -0.04 1.69 1.62 2d9iA12 LYS 63 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 2d9iA12 LYS 63 HE2 0.04 0.01 -0.12 -0.04 2.99 2.88 2d9iA12 LYS 63 HE3 0.06 0.02 -0.06 -0.04 2.99 2.97 2d9iA12 PRO 64 HA 0.01 0.07 0.29 -0.51 4.44 4.29 2d9iA12 PRO 64 HB2 -0.01 0.06 -0.05 -0.04 2.28 2.23 2d9iA12 PRO 64 HB3 -0.00 0.05 0.01 -0.04 2.02 2.04 2d9iA12 PRO 64 HG2 -0.01 0.02 0.13 -0.04 2.03 2.13 2d9iA12 PRO 64 HG3 -0.00 -0.00 0.05 -0.04 2.03 2.04 2d9iA12 PRO 64 HD2 -0.02 -0.20 -0.70 -0.04 3.68 2.72 2d9iA12 PRO 64 HD3 -0.00 0.06 0.06 -0.04 3.65 3.72 2d9iA12 ALA 65 H -0.03 0.28 -0.33 -0.55 8.40 7.78 2d9iA12 ALA 65 HA -0.01 0.05 0.43 -0.75 4.34 4.05 2d9iA12 ALA 65 HB3 -0.04 0.05 0.12 -0.04 1.41 1.50 2d9iA12 VAL 66 H -0.05 0.53 -0.05 -0.55 8.24 8.13 2d9iA12 VAL 66 HA -0.07 0.01 0.31 -0.75 4.13 3.63 2d9iA12 VAL 66 HB -0.07 0.06 0.05 -0.04 2.12 2.12 2d9iA12 VAL 66 HG13 -0.13 -0.00 -0.15 -0.04 0.97 0.65 2d9iA12 VAL 66 HG23 -0.09 -0.03 -0.12 -0.04 0.95 0.67 2d9iA12 ILE 67 H -0.05 0.66 -0.26 -0.55 8.25 8.06 2d9iA12 ILE 67 HA -0.30 -0.00 0.33 -0.75 4.18 3.45 2d9iA12 ILE 67 HB 0.01 0.18 0.08 -0.04 1.89 2.12 2d9iA12 ILE 67 HG12 0.10 -0.04 -0.03 -0.04 1.49 1.48 2d9iA12 ILE 67 HG13 -0.02 0.08 0.01 -0.04 1.21 1.24 2d9iA12 ILE 67 HG23 0.12 -0.01 -0.12 -0.04 0.93 0.88 2d9iA12 ILE 67 HD13 0.08 -0.04 -0.17 -0.04 0.88 0.70 2d9iA12 LYS 68 H -0.01 0.41 -0.28 -0.55 8.42 7.99 2d9iA12 LYS 68 HA 0.01 0.03 0.51 -0.75 4.32 4.12 2d9iA12 LYS 68 HB2 0.01 0.03 0.15 -0.04 1.87 2.02 2d9iA12 LYS 68 HB3 0.02 0.06 0.16 -0.04 1.79 1.99 2d9iA12 LYS 68 HG2 -0.01 -0.01 -0.02 -0.04 1.46 1.38 2d9iA12 LYS 68 HG3 0.00 -0.02 0.03 -0.04 1.46 1.43 2d9iA12 LYS 68 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 2d9iA12 LYS 68 HD3 0.00 -0.00 -0.06 -0.04 1.68 1.58 2d9iA12 LYS 68 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 2d9iA12 LYS 68 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 2d9iA12 TYR 69 H 0.09 0.61 0.00 -0.55 8.29 8.43 2d9iA12 TYR 69 HA -0.09 0.03 0.41 -0.75 4.56 4.15 2d9iA12 TYR 69 HB2 -0.06 -0.06 0.03 -0.04 3.06 2.92 2d9iA12 TYR 69 HB3 -0.07 0.05 0.09 -0.04 2.98 3.01 2d9iA12 TYR 69 HD2 -0.04 0.02 -0.29 -0.04 7.15 6.80 2d9iA12 TYR 69 HE2 0.11 0.01 -0.08 -0.04 6.85 6.84 2d9iA12 LEU 70 H 0.06 0.63 -0.21 -0.55 8.37 8.31 2d9iA12 LEU 70 HA 0.35 0.05 0.37 -0.75 4.35 4.37 2d9iA12 LEU 70 HB2 -0.34 0.06 0.11 -0.04 1.64 1.44 2d9iA12 LEU 70 HB3 -0.14 0.03 -0.11 -0.04 1.64 1.37 2d9iA12 LEU 70 HG -0.08 0.13 -0.04 -0.04 1.64 1.61 2d9iA12 LEU 70 HD13 -0.53 -0.04 -0.21 -0.04 0.93 0.11 2d9iA12 LEU 70 HD23 -0.18 -0.01 -0.11 -0.04 0.89 0.55 2d9iA12 ILE 71 H -0.03 0.47 -0.04 -0.55 8.25 8.10 2d9iA12 ILE 71 HA 0.11 0.05 0.36 -0.75 4.18 3.94 2d9iA12 ILE 71 HB 0.02 0.07 0.13 -0.04 1.89 2.08 2d9iA12 ILE 71 HG12 0.23 -0.04 0.07 -0.04 1.49 1.71 2d9iA12 ILE 71 HG13 0.06 0.15 0.19 -0.04 1.21 1.57 2d9iA12 ILE 71 HG23 0.05 -0.02 -0.02 -0.04 0.93 0.90 2d9iA12 ILE 71 HD13 0.12 -0.03 -0.01 -0.04 0.88 0.92 2d9iA12 SER 72 H -0.06 0.36 -0.47 -0.55 8.46 7.75 2d9iA12 SER 72 HA -0.07 -0.02 0.37 -0.75 4.49 4.02 2d9iA12 SER 72 HB2 -0.18 0.14 0.16 -0.04 3.95 4.03 2d9iA12 SER 72 HB3 -0.46 0.09 0.10 -0.04 3.93 3.62 2d9iA12 HIS 73 H -0.14 0.40 -0.12 -0.55 8.41 8.01 2d9iA12 HIS 73 HA -0.17 0.08 0.56 -0.75 4.63 4.35 2d9iA12 HIS 73 HB2 0.01 0.05 0.13 -0.04 3.26 3.41 2d9iA12 HIS 73 HB3 -0.55 0.01 0.08 -0.04 3.20 2.70 2d9iA12 HIS 73 HD2 -0.13 0.02 0.01 -0.04 6.97 6.82 2d9iA12 HIS 73 HE1 0.04 -0.13 -0.08 -0.04 7.75 7.54 2d9iA12 SER 74 H -0.00 0.28 -0.83 -0.55 8.46 7.37 2d9iA12 SER 74 HA 0.03 0.02 0.30 -0.75 4.49 4.09 2d9iA12 SER 74 HB2 -0.03 0.01 -0.21 -0.04 3.95 3.67 2d9iA12 SER 74 HB3 -0.09 0.13 0.23 -0.04 3.93 4.17 2d9iA12 PHE 75 H 0.17 0.44 -0.21 -0.55 8.34 8.19 2d9iA12 PHE 75 HA 0.09 0.13 0.50 -0.75 4.62 4.58 2d9iA12 PHE 75 HB2 0.04 -0.09 -0.01 -0.04 3.15 3.04 2d9iA12 PHE 75 HB3 0.07 0.01 -0.14 -0.04 3.06 2.95 2d9iA12 PHE 75 HD2 0.11 0.00 0.03 -0.04 7.28 7.38 2d9iA12 PHE 75 HE2 0.22 -0.01 -0.01 -0.04 7.38 7.54 2d9iA12 PHE 75 HZ 0.07 -0.05 -0.03 -0.04 7.32 7.27 2d9iA12 ARG 76 H 0.33 0.21 0.17 -0.55 8.46 8.61 2d9iA12 ARG 76 HA 0.26 0.13 0.70 -0.75 4.34 4.68 2d9iA12 ARG 76 HB2 0.13 0.07 0.09 -0.04 1.90 2.15 2d9iA12 ARG 76 HB3 0.16 0.04 0.17 -0.04 1.80 2.13 2d9iA12 ARG 76 HG2 0.09 -0.07 -0.12 -0.04 1.67 1.53 2d9iA12 ARG 76 HG3 0.07 -0.00 0.07 -0.04 1.67 1.77 2d9iA12 ARG 76 HD2 0.06 0.04 0.01 -0.04 3.22 3.29 2d9iA12 ARG 76 HD3 0.07 -0.01 -0.01 -0.04 3.22 3.22 2d9iA12 PHE 77 H 0.16 0.29 0.23 -0.55 8.34 8.47 2d9iA12 PHE 77 HA 0.03 0.33 0.67 -0.75 4.62 4.90 2d9iA12 PHE 77 HB2 0.02 -0.11 -0.14 -0.04 3.15 2.88 2d9iA12 PHE 77 HB3 0.05 0.13 -0.38 -0.04 3.06 2.83 2d9iA12 PHE 77 HD2 0.05 0.00 -0.21 -0.04 7.28 7.08 2d9iA12 PHE 77 HE2 0.04 0.01 -0.05 -0.04 7.38 7.34 2d9iA12 PHE 77 HZ 0.03 0.00 -0.01 -0.04 7.32 7.30 2d9iA12 SER 78 H 0.05 0.36 0.22 -0.55 8.46 8.55 2d9iA12 SER 78 HA -0.28 0.12 0.73 -0.75 4.49 4.30 2d9iA12 SER 78 HB2 -0.09 0.03 -0.24 -0.04 3.95 3.60 2d9iA12 SER 78 HB3 -0.07 -0.03 -0.03 -0.04 3.93 3.76 2d9iA12 GLU 79 H -0.10 0.19 0.12 -0.55 8.60 8.26 2d9iA12 GLU 79 HA 0.01 0.10 0.73 -0.75 4.29 4.37 2d9iA12 GLU 79 HB2 0.01 -0.01 0.13 -0.04 2.09 2.18 2d9iA12 GLU 79 HB3 -0.02 0.03 0.20 -0.04 1.99 2.15 2d9iA12 GLU 79 HG2 -0.00 0.00 -0.23 -0.04 2.34 2.07 2d9iA12 GLU 79 HG3 0.02 0.07 0.09 -0.04 2.34 2.48 2d9iA12 ILE 80 H -0.01 0.19 0.37 -0.55 8.25 8.24 2d9iA12 ILE 80 HA -0.03 0.20 0.82 -0.75 4.18 4.42 2d9iA12 ILE 80 HB -0.04 0.01 0.04 -0.04 1.89 1.86 2d9iA12 ILE 80 HG12 -0.04 0.04 0.13 -0.04 1.49 1.58 2d9iA12 ILE 80 HG13 -0.03 -0.02 -0.01 -0.04 1.21 1.11 2d9iA12 ILE 80 HG23 -0.06 -0.00 -0.13 -0.04 0.93 0.70 2d9iA12 ILE 80 HD13 -0.07 -0.00 -0.06 -0.04 0.88 0.70 2d9iA12 LYS 81 H -0.01 0.12 0.23 -0.55 8.42 8.21 2d9iA12 LYS 81 HA -0.01 0.28 0.82 -0.75 4.32 4.66 2d9iA12 LYS 81 HB2 -0.01 -0.11 -0.05 -0.04 1.87 1.66 2d9iA12 LYS 81 HB3 -0.01 0.07 0.01 -0.04 1.79 1.83 2d9iA12 LYS 81 HG2 -0.02 -0.13 -0.71 -0.04 1.46 0.56 2d9iA12 LYS 81 HG3 -0.02 -0.03 -0.13 -0.04 1.46 1.24 2d9iA12 LYS 81 HD2 -0.01 0.11 0.05 -0.04 1.69 1.80 2d9iA12 LYS 81 HD3 -0.02 0.00 -0.08 -0.04 1.68 1.55 2d9iA12 LYS 81 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.86 2d9iA12 LYS 81 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 2d9iA12 PRO 82 HA 0.01 0.08 0.48 -0.51 4.44 4.50 2d9iA12 PRO 82 HB2 0.00 -0.07 0.23 -0.04 2.28 2.40 2d9iA12 PRO 82 HB3 -0.00 0.08 0.14 -0.04 2.02 2.19 2d9iA12 PRO 82 HG2 -0.00 0.01 0.18 -0.04 2.03 2.17 2d9iA12 PRO 82 HG3 -0.01 0.09 0.13 -0.04 2.03 2.20 2d9iA12 PRO 82 HD2 -0.01 0.11 0.19 -0.04 3.68 3.94 2d9iA12 PRO 82 HD3 -0.01 0.21 0.17 -0.04 3.65 3.98 2d9iA12 GLY 83 H 0.02 0.28 0.40 -0.55 8.43 8.59 2d9iA12 GLY 83 HA2 0.03 0.09 0.45 -0.51 4.01 4.08 2d9iA12 GLY 83 HA3 0.03 0.16 0.94 -0.51 4.01 4.63 2d9iA12 CYS 84 H 0.02 0.42 0.09 -0.55 8.50 8.49 2d9iA12 CYS 84 HA 0.02 0.22 0.96 -0.75 4.58 5.03 2d9iA12 CYS 84 HB2 0.00 0.01 -0.23 -0.04 2.97 2.71 2d9iA12 CYS 84 HB3 -0.00 -0.06 0.02 -0.04 2.97 2.88 2d9iA12 LEU 85 H 0.02 0.53 0.27 -0.55 8.37 8.65 2d9iA12 LEU 85 HA 0.08 0.15 1.00 -0.75 4.35 4.82 2d9iA12 LEU 85 HB2 0.03 0.07 0.19 -0.04 1.64 1.89 2d9iA12 LEU 85 HB3 0.08 0.06 -0.06 -0.04 1.64 1.67 2d9iA12 LEU 85 HG 0.06 -0.09 -0.21 -0.04 1.64 1.35 2d9iA12 LEU 85 HD13 0.02 -0.00 -0.09 -0.04 0.93 0.81 2d9iA12 LEU 85 HD23 0.21 0.02 -0.08 -0.04 0.89 1.00 2d9iA12 LYS 86 H 0.05 0.30 0.17 -0.55 8.42 8.38 2d9iA12 LYS 86 HA 0.02 0.25 0.80 -0.75 4.32 4.63 2d9iA12 LYS 86 HB2 -0.07 -0.06 0.07 -0.04 1.87 1.77 2d9iA12 LYS 86 HB3 -0.04 0.02 0.25 -0.04 1.79 1.97 2d9iA12 LYS 86 HG2 -0.13 0.01 -0.19 -0.04 1.46 1.11 2d9iA12 LYS 86 HG3 -0.15 0.01 -0.13 -0.04 1.46 1.15 2d9iA12 LYS 86 HD2 -0.37 -0.03 -0.09 -0.04 1.69 1.16 2d9iA12 LYS 86 HD3 -0.23 0.01 -0.04 -0.04 1.68 1.38 2d9iA12 LYS 86 HE2 -0.42 0.03 -0.09 -0.04 2.99 2.47 2d9iA12 LYS 86 HE3 -1.42 -0.02 -0.13 -0.04 2.99 1.38 2d9iA12 VAL 87 H 0.06 0.58 0.28 -0.55 8.24 8.61 2d9iA12 VAL 87 HA 0.16 0.30 1.04 -0.75 4.13 4.88 2d9iA12 VAL 87 HB -0.02 -0.02 0.14 -0.04 2.12 2.18 2d9iA12 VAL 87 HG13 -0.02 0.03 -0.13 -0.04 0.97 0.81 2d9iA12 VAL 87 HG23 -0.01 -0.06 -0.21 -0.04 0.95 0.64 2d9iA12 MET 88 H 0.13 0.27 0.06 -0.55 8.47 8.38 2d9iA12 MET 88 HA 0.11 -0.03 0.58 -0.75 4.52 4.42 2d9iA12 MET 88 HB2 0.11 -0.05 0.11 -0.04 2.15 2.28 2d9iA12 MET 88 HB3 0.08 0.11 -0.04 -0.04 2.03 2.14 2d9iA12 MET 88 HG2 0.08 -0.03 -0.08 -0.04 2.63 2.55 2d9iA12 MET 88 HG3 0.06 -0.02 -0.05 -0.04 2.56 2.51 2d9iA12 MET 88 HE3 0.07 0.02 -0.07 -0.04 2.10 2.08 2d9iA12 LEU 89 H -0.03 0.33 0.48 -0.55 8.37 8.61 2d9iA12 LEU 89 HA 0.12 -0.02 0.43 -0.75 4.35 4.12 2d9iA12 LEU 89 HB2 -0.35 0.04 0.06 -0.04 1.64 1.35 2d9iA12 LEU 89 HB3 0.06 -0.01 -0.06 -0.04 1.64 1.58 2d9iA12 LEU 89 HG -0.09 -0.05 -0.20 -0.04 1.64 1.26 2d9iA12 LEU 89 HD13 -0.14 0.01 -0.23 -0.04 0.93 0.53 2d9iA12 LEU 89 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.78 2d9iA12 LYS 90 H 0.23 0.19 0.25 -0.55 8.42 8.53 2d9iA12 LYS 90 HA 0.15 0.13 0.93 -0.75 4.32 4.78 2d9iA12 LYS 90 HB2 0.07 -0.12 0.07 -0.04 1.87 1.85 2d9iA12 LYS 90 HB3 0.11 0.04 0.02 -0.04 1.79 1.92 2d9iA12 LYS 90 HG2 0.06 0.00 0.08 -0.04 1.46 1.55 2d9iA12 LYS 90 HG3 0.21 -0.00 0.18 -0.04 1.46 1.81 2d9iA12 LYS 90 HD2 0.00 0.26 -0.20 -0.04 1.69 1.72 2d9iA12 LYS 90 HD3 -0.02 -0.21 -0.07 -0.04 1.68 1.34 2d9iA12 LYS 90 HE2 -0.21 -0.07 -0.06 -0.04 2.99 2.61 2d9iA12 LYS 90 HE3 -0.24 0.06 -0.04 -0.04 2.99 2.73 2d9iA12 SER 91 H 0.12 0.12 0.12 -0.55 8.46 8.28 2d9iA12 SER 91 HA 0.09 0.07 0.27 -0.75 4.49 4.16 2d9iA12 SER 91 HB2 0.02 0.01 -0.00 -0.04 3.95 3.94 2d9iA12 SER 91 HB3 0.04 0.02 0.11 -0.04 3.93 4.07 2d9iA12 GLY 92 H 0.02 -0.07 -0.30 -0.55 8.43 7.54 2d9iA12 GLY 92 HA2 -0.03 -0.02 0.31 -0.51 4.01 3.76 2d9iA12 GLY 92 HA3 -0.07 0.01 0.23 -0.51 4.01 3.67 2d9iA12 PRO 93 HA 0.01 0.07 0.49 -0.51 4.44 4.50 2d9iA12 PRO 93 HB2 -0.04 0.03 -0.07 -0.04 2.28 2.17 2d9iA12 PRO 93 HB3 -0.01 0.02 0.13 -0.04 2.02 2.11 2d9iA12 PRO 93 HG2 -0.05 -0.01 -0.00 -0.04 2.03 1.93 2d9iA12 PRO 93 HG3 -0.02 -0.01 0.06 -0.04 2.03 2.02 2d9iA12 PRO 93 HD2 -0.05 0.02 0.17 -0.04 3.68 3.78 2d9iA12 PRO 93 HD3 -0.02 0.14 0.10 -0.04 3.65 3.83 2d9iA12 SER 94 H 0.01 0.11 0.15 -0.55 8.46 8.17 2d9iA12 SER 94 HA -0.50 0.17 0.40 -0.75 4.49 3.80 2d9iA12 SER 94 HB2 0.06 -0.11 0.12 -0.04 3.95 3.98 2d9iA12 SER 94 HB3 0.04 -0.02 0.01 -0.04 3.93 3.92 2d9iA12 SER 95 H -0.04 0.05 -0.04 -0.55 8.46 7.88 2d9iA12 SER 95 HA -0.01 0.06 0.54 -0.75 4.49 4.32 2d9iA12 SER 95 HB2 0.01 -0.01 0.13 -0.04 3.95 4.04 2d9iA12 SER 95 HB3 0.01 0.02 -0.03 -0.04 3.93 3.90 2d9iA12 GLY 96 H -0.02 0.19 0.10 -0.55 8.43 8.16 2d9iA12 GLY 96 HA2 -0.01 -0.02 0.15 -0.51 4.01 3.61 2d9iA12 GLY 96 HA3 -0.03 0.23 0.70 -0.51 4.01 4.40