============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 13 0.900 -10.807 -13.934 6.118 -99.200 -91.000 TYR 17 0.840 -2.373 -2.589 10.673 -99.200 -91.000 HIS 23 0.900 -3.696 11.229 5.793 -99.200 -91.000 PHE 32 1.000 1.237 -0.048 2.567 -99.200 -91.000 TYR 70 0.840 1.550 5.385 -1.438 -99.200 -91.000 TYR 78 0.840 -0.890 8.239 -6.009 -99.200 -91.000 PHE 84 1.000 -2.626 -14.564 0.943 -99.200 -91.000 HIS 88 0.900 -8.198 -7.055 -6.472 -99.200 -91.000 PHE 94 1.000 -6.953 -1.549 1.557 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d7oA16 GLY 1 HA2 0.00 -0.04 0.14 -0.51 4.01 3.60 2d7oA16 GLY 1 HA3 0.00 -0.07 0.21 -0.51 4.01 3.64 2d7oA16 SER 2 H 0.00 0.08 0.08 -0.55 8.46 8.08 2d7oA16 SER 2 HA 0.00 0.00 0.31 -0.75 4.49 4.05 2d7oA16 SER 2 HB2 0.00 0.00 0.16 -0.04 3.95 4.07 2d7oA16 SER 2 HB3 0.00 -0.05 0.04 -0.04 3.93 3.88 2d7oA16 SER 3 H 0.00 -0.10 -0.51 -0.55 8.46 7.31 2d7oA16 SER 3 HA 0.00 0.11 0.47 -0.75 4.49 4.32 2d7oA16 SER 3 HB2 0.00 0.03 -0.00 -0.04 3.95 3.94 2d7oA16 SER 3 HB3 0.00 -0.05 -0.00 -0.04 3.93 3.83 2d7oA16 GLY 4 H 0.00 0.12 0.07 -0.55 8.43 8.07 2d7oA16 GLY 4 HA2 0.00 -0.07 0.35 -0.51 4.01 3.78 2d7oA16 GLY 4 HA3 0.00 0.16 0.63 -0.51 4.01 4.30 2d7oA16 SER 5 H 0.00 0.20 0.12 -0.55 8.46 8.24 2d7oA16 SER 5 HA 0.00 0.16 0.80 -0.75 4.49 4.70 2d7oA16 SER 5 HB2 0.00 -0.06 0.02 -0.04 3.95 3.87 2d7oA16 SER 5 HB3 0.00 0.03 -0.08 -0.04 3.93 3.83 2d7oA16 SER 6 H 0.00 0.25 0.13 -0.55 8.46 8.29 2d7oA16 SER 6 HA 0.00 0.14 0.99 -0.75 4.49 4.86 2d7oA16 SER 6 HB2 0.00 0.03 0.11 -0.04 3.95 4.04 2d7oA16 SER 6 HB3 0.00 0.00 0.01 -0.04 3.93 3.90 2d7oA16 GLY 7 H 0.00 0.09 0.11 -0.55 8.43 8.09 2d7oA16 GLY 7 HA2 0.00 0.04 0.27 -0.51 4.01 3.82 2d7oA16 GLY 7 HA3 0.00 0.16 0.61 -0.51 4.01 4.27 2d7oA16 ALA 8 H 0.01 0.08 0.11 -0.55 8.40 8.04 2d7oA16 ALA 8 HA 0.01 0.24 0.91 -0.75 4.34 4.75 2d7oA16 ALA 8 HB3 0.01 0.00 0.14 -0.04 1.41 1.52 2d7oA16 ILE 9 H 0.01 0.28 -0.00 -0.55 8.25 7.99 2d7oA16 ILE 9 HA 0.01 0.16 0.88 -0.75 4.18 4.48 2d7oA16 ILE 9 HB 0.01 0.03 0.01 -0.04 1.89 1.90 2d7oA16 ILE 9 HG12 0.01 -0.14 -0.30 -0.04 1.49 1.02 2d7oA16 ILE 9 HG13 0.01 0.03 -0.07 -0.04 1.21 1.13 2d7oA16 ILE 9 HG23 0.01 -0.01 -0.05 -0.04 0.93 0.84 2d7oA16 ILE 9 HD13 0.01 0.01 -0.07 -0.04 0.88 0.79 2d7oA16 ASN 10 H 0.01 0.24 0.19 -0.55 8.53 8.43 2d7oA16 ASN 10 HA 0.01 0.15 0.60 -0.75 4.76 4.77 2d7oA16 ASN 10 HB2 0.01 0.08 -0.29 -0.04 2.88 2.64 2d7oA16 ASN 10 HB3 0.00 -0.03 -0.05 -0.04 2.79 2.67 2d7oA16 ASN 10 HD21 0.01 0.05 0.05 -0.04 7.03 7.11 2d7oA16 ASN 10 HD22 0.02 0.01 0.03 -0.04 7.74 7.75 2d7oA16 SER 11 H 0.00 0.29 0.07 -0.55 8.46 8.28 2d7oA16 SER 11 HA -0.03 -0.01 0.50 -0.75 4.49 4.20 2d7oA16 SER 11 HB2 0.02 0.09 -0.22 -0.04 3.95 3.80 2d7oA16 SER 11 HB3 0.02 0.07 0.01 -0.04 3.93 3.99 2d7oA16 ARG 12 H -0.16 0.13 0.07 -0.55 8.46 7.95 2d7oA16 ARG 12 HA -0.06 0.25 0.89 -0.75 4.34 4.66 2d7oA16 ARG 12 HB2 -0.00 0.04 0.07 -0.04 1.90 1.96 2d7oA16 ARG 12 HB3 -0.14 -0.04 0.20 -0.04 1.80 1.78 2d7oA16 ARG 12 HG2 -0.07 -0.02 -0.04 -0.04 1.67 1.50 2d7oA16 ARG 12 HG3 0.06 -0.00 -0.12 -0.04 1.67 1.56 2d7oA16 ARG 12 HD2 0.03 -0.03 0.02 -0.04 3.22 3.20 2d7oA16 ARG 12 HD3 0.10 0.02 -0.02 -0.04 3.22 3.28 2d7oA16 HIS 13 H -0.10 0.34 -0.05 -0.55 8.41 8.06 2d7oA16 HIS 13 HA -0.06 0.07 0.49 -0.75 4.63 4.38 2d7oA16 HIS 13 HB2 -0.02 -0.04 -0.27 -0.04 3.26 2.88 2d7oA16 HIS 13 HB3 -0.02 -0.00 -0.12 -0.04 3.20 3.01 2d7oA16 HIS 13 HD2 0.00 -0.07 -0.16 -0.04 6.97 6.70 2d7oA16 HIS 13 HE1 0.02 -0.04 0.06 -0.04 7.75 7.74 2d7oA16 VAL 14 H 0.03 0.24 0.13 -0.55 8.24 8.09 2d7oA16 VAL 14 HA -0.08 0.17 0.95 -0.75 4.13 4.42 2d7oA16 VAL 14 HB -0.09 -0.01 0.02 -0.04 2.12 2.00 2d7oA16 VAL 14 HG13 -0.05 0.04 -0.11 -0.04 0.97 0.80 2d7oA16 VAL 14 HG23 -0.70 0.01 -0.25 -0.04 0.95 -0.03 2d7oA16 SER 15 H 0.02 0.23 0.21 -0.55 8.46 8.37 2d7oA16 SER 15 HA 0.12 0.21 0.85 -0.75 4.49 4.91 2d7oA16 SER 15 HB2 0.06 0.02 -0.20 -0.04 3.95 3.79 2d7oA16 SER 15 HB3 0.12 -0.07 0.01 -0.04 3.93 3.95 2d7oA16 ALA 16 H 0.07 0.25 0.17 -0.55 8.40 8.35 2d7oA16 ALA 16 HA -0.15 0.15 1.15 -0.75 4.34 4.73 2d7oA16 ALA 16 HB3 -0.27 -0.00 0.02 -0.04 1.41 1.12 2d7oA16 TYR 17 H -0.40 0.68 0.39 -0.55 8.29 8.42 2d7oA16 TYR 17 HA -0.04 0.14 0.69 -0.75 4.56 4.59 2d7oA16 TYR 17 HB2 0.01 -0.01 0.06 -0.04 3.06 3.07 2d7oA16 TYR 17 HB3 0.01 0.13 -0.09 -0.04 2.98 2.99 2d7oA16 TYR 17 HD2 0.01 0.02 -0.29 -0.04 7.15 6.84 2d7oA16 TYR 17 HE2 -0.00 0.00 -0.05 -0.04 6.85 6.76 2d7oA16 GLY 18 H 0.11 0.29 0.23 -0.55 8.43 8.52 2d7oA16 GLY 18 HA2 0.11 0.09 0.43 -0.51 4.01 4.14 2d7oA16 GLY 18 HA3 0.09 0.06 0.75 -0.51 4.01 4.40 2d7oA16 PRO 19 HA -0.10 0.09 0.54 -0.51 4.44 4.46 2d7oA16 PRO 19 HB2 -0.15 0.10 0.05 -0.04 2.28 2.23 2d7oA16 PRO 19 HB3 -0.05 0.02 0.15 -0.04 2.02 2.10 2d7oA16 PRO 19 HG2 -0.05 0.09 0.30 -0.04 2.03 2.32 2d7oA16 PRO 19 HG3 -0.02 0.04 0.16 -0.04 2.03 2.17 2d7oA16 PRO 19 HD2 0.03 0.30 0.45 -0.04 3.68 4.43 2d7oA16 PRO 19 HD3 0.03 0.10 0.26 -0.04 3.65 3.99 2d7oA16 GLY 20 H -0.04 0.37 0.07 -0.55 8.43 8.28 2d7oA16 GLY 20 HA2 -0.15 0.32 0.50 -0.51 4.01 4.16 2d7oA16 GLY 20 HA3 -0.09 -0.08 0.14 -0.51 4.01 3.47 2d7oA16 LEU 21 H -0.06 -0.03 -0.69 -0.55 8.37 7.04 2d7oA16 LEU 21 HA -0.14 0.09 0.33 -0.75 4.35 3.87 2d7oA16 LEU 21 HB2 -0.10 0.06 -0.02 -0.04 1.64 1.54 2d7oA16 LEU 21 HB3 -0.19 0.05 -0.12 -0.04 1.64 1.34 2d7oA16 LEU 21 HG -0.41 -0.08 -0.24 -0.04 1.64 0.87 2d7oA16 LEU 21 HD13 -0.30 -0.03 -0.28 -0.04 0.93 0.28 2d7oA16 LEU 21 HD23 -0.98 0.02 -0.14 -0.04 0.89 -0.26 2d7oA16 SER 22 H -0.03 0.22 -0.09 -0.55 8.46 8.01 2d7oA16 SER 22 HA 0.09 0.07 0.51 -0.75 4.49 4.40 2d7oA16 SER 22 HB2 0.03 0.05 0.26 -0.04 3.95 4.25 2d7oA16 SER 22 HB3 0.20 -0.03 0.04 -0.04 3.93 4.10 2d7oA16 HIS 23 H -0.15 0.65 0.04 -0.55 8.41 8.42 2d7oA16 HIS 23 HA 0.07 -0.03 0.49 -0.75 4.63 4.41 2d7oA16 HIS 23 HB2 0.04 0.09 0.31 -0.04 3.26 3.66 2d7oA16 HIS 23 HB3 0.04 0.06 -0.11 -0.04 3.20 3.14 2d7oA16 HIS 23 HD2 0.02 0.01 -0.17 -0.04 6.97 6.79 2d7oA16 HIS 23 HE1 0.02 -0.05 -0.02 -0.04 7.75 7.66 2d7oA16 GLY 24 H 0.22 0.65 0.42 -0.55 8.43 9.17 2d7oA16 GLY 24 HA2 0.00 0.03 0.41 -0.51 4.01 3.94 2d7oA16 GLY 24 HA3 -0.00 0.07 0.37 -0.51 4.01 3.95 2d7oA16 MET 25 H -0.01 0.26 0.17 -0.55 8.47 8.35 2d7oA16 MET 25 HA 0.06 0.20 0.99 -0.75 4.52 5.02 2d7oA16 MET 25 HB2 0.02 -0.00 -0.03 -0.04 2.15 2.09 2d7oA16 MET 25 HB3 0.03 0.06 0.03 -0.04 2.03 2.11 2d7oA16 MET 25 HG2 0.05 0.00 -0.05 -0.04 2.63 2.59 2d7oA16 MET 25 HG3 0.09 -0.09 -0.64 -0.04 2.56 1.88 2d7oA16 MET 25 HE3 0.02 0.01 -0.06 -0.04 2.10 2.03 2d7oA16 VAL 26 H 0.05 0.60 0.24 -0.55 8.24 8.58 2d7oA16 VAL 26 HA 0.05 -0.03 0.16 -0.75 4.13 3.55 2d7oA16 VAL 26 HB 0.04 -0.04 0.06 -0.04 2.12 2.13 2d7oA16 VAL 26 HG13 0.05 -0.00 -0.24 -0.04 0.97 0.74 2d7oA16 VAL 26 HG23 0.08 0.02 -0.21 -0.04 0.95 0.79 2d7oA16 ASN 27 H 0.02 0.28 0.05 -0.55 8.53 8.34 2d7oA16 ASN 27 HA 0.01 0.05 0.31 -0.75 4.76 4.37 2d7oA16 ASN 27 HB2 0.01 0.12 -0.38 -0.04 2.88 2.59 2d7oA16 ASN 27 HB3 0.00 -0.03 0.25 -0.04 2.79 2.97 2d7oA16 ASN 27 HD21 0.02 -0.02 -0.16 -0.04 7.03 6.83 2d7oA16 ASN 27 HD22 0.02 -0.00 -0.01 -0.04 7.74 7.71 2d7oA16 LYS 28 H -0.04 0.16 -0.10 -0.55 8.42 7.88 2d7oA16 LYS 28 HA -0.05 0.14 0.73 -0.75 4.32 4.39 2d7oA16 LYS 28 HB2 -0.06 0.08 0.07 -0.04 1.87 1.93 2d7oA16 LYS 28 HB3 -0.06 -0.06 -0.05 -0.04 1.79 1.58 2d7oA16 LYS 28 HG2 -0.01 0.21 -0.96 -0.04 1.46 0.65 2d7oA16 LYS 28 HG3 -0.01 -0.15 -0.21 -0.04 1.46 1.06 2d7oA16 LYS 28 HD2 -0.02 0.12 0.13 -0.04 1.69 1.87 2d7oA16 LYS 28 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.53 2d7oA16 LYS 28 HE2 -0.01 -0.06 -0.05 -0.04 2.99 2.83 2d7oA16 LYS 28 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.88 2d7oA16 PRO 29 HA -0.20 0.19 0.13 -0.51 4.44 4.05 2d7oA16 PRO 29 HB2 -0.10 -0.02 -0.08 -0.04 2.28 2.04 2d7oA16 PRO 29 HB3 -0.07 0.01 -0.11 -0.04 2.02 1.80 2d7oA16 PRO 29 HG2 -0.07 0.00 0.10 -0.04 2.03 2.02 2d7oA16 PRO 29 HG3 -0.05 0.03 0.02 -0.04 2.03 1.99 2d7oA16 PRO 29 HD2 -0.06 0.12 0.16 -0.04 3.68 3.86 2d7oA16 PRO 29 HD3 -0.05 0.14 0.02 -0.04 3.65 3.72 2d7oA16 ALA 30 H -0.70 0.76 0.45 -0.55 8.40 8.37 2d7oA16 ALA 30 HA -0.26 0.01 0.53 -0.75 4.34 3.85 2d7oA16 ALA 30 HB3 -0.94 0.04 0.18 -0.04 1.41 0.65 2d7oA16 THR 31 H -0.10 0.17 0.35 -0.55 8.28 8.16 2d7oA16 THR 31 HA -0.04 0.32 0.93 -0.75 4.39 4.84 2d7oA16 THR 31 HB -0.09 0.00 0.07 -0.04 4.32 4.26 2d7oA16 THR 31 HG23 -0.08 0.01 -0.03 -0.04 1.22 1.07 2d7oA16 PHE 32 H -0.30 0.61 0.41 -0.55 8.34 8.51 2d7oA16 PHE 32 HA -0.10 0.06 0.81 -0.75 4.62 4.63 2d7oA16 PHE 32 HB2 -0.16 0.08 -0.10 -0.04 3.15 2.93 2d7oA16 PHE 32 HB3 -0.09 -0.11 -0.30 -0.04 3.06 2.51 2d7oA16 PHE 32 HD2 -0.13 0.09 -0.28 -0.04 7.28 6.92 2d7oA16 PHE 32 HE2 -0.01 -0.02 -0.25 -0.04 7.38 7.07 2d7oA16 PHE 32 HZ -0.01 -0.03 -0.20 -0.04 7.32 7.04 2d7oA16 THR 33 H -0.14 0.76 0.47 -0.55 8.28 8.82 2d7oA16 THR 33 HA -0.31 0.15 1.02 -0.75 4.39 4.49 2d7oA16 THR 33 HB -0.75 0.10 0.20 -0.04 4.32 3.84 2d7oA16 THR 33 HG23 -0.37 -0.04 -0.16 -0.04 1.22 0.61 2d7oA16 ILE 34 H -0.24 0.25 0.25 -0.55 8.25 7.96 2d7oA16 ILE 34 HA -0.15 0.17 1.06 -0.75 4.18 4.50 2d7oA16 ILE 34 HB -0.10 -0.00 0.18 -0.04 1.89 1.93 2d7oA16 ILE 34 HG12 0.18 0.03 -0.17 -0.04 1.49 1.49 2d7oA16 ILE 34 HG13 -0.22 -0.06 -0.46 -0.04 1.21 0.43 2d7oA16 ILE 34 HG23 -0.01 0.01 -0.24 -0.04 0.93 0.66 2d7oA16 ILE 34 HD13 -0.03 -0.01 -0.14 -0.04 0.88 0.66 2d7oA16 VAL 35 H -0.07 0.65 0.30 -0.55 8.24 8.56 2d7oA16 VAL 35 HA -0.01 -0.01 0.65 -0.75 4.13 4.01 2d7oA16 VAL 35 HB 0.04 -0.09 0.35 -0.04 2.12 2.37 2d7oA16 VAL 35 HG13 0.03 -0.00 -0.01 -0.04 0.97 0.94 2d7oA16 VAL 35 HG23 0.19 0.02 0.08 -0.04 0.95 1.21 2d7oA16 THR 36 H -0.02 0.10 0.34 -0.55 8.28 8.16 2d7oA16 THR 36 HA -0.07 0.22 0.89 -0.75 4.39 4.67 2d7oA16 THR 36 HB 0.03 0.05 -0.05 -0.04 4.32 4.32 2d7oA16 THR 36 HG23 0.01 0.02 -0.26 -0.04 1.22 0.95 2d7oA16 LYS 37 H -0.00 0.07 0.19 -0.55 8.42 8.12 2d7oA16 LYS 37 HA 0.01 0.11 0.41 -0.75 4.32 4.10 2d7oA16 LYS 37 HB2 0.01 -0.02 0.26 -0.04 1.87 2.08 2d7oA16 LYS 37 HB3 0.01 -0.05 0.24 -0.04 1.79 1.95 2d7oA16 LYS 37 HG2 0.01 0.02 0.02 -0.04 1.46 1.46 2d7oA16 LYS 37 HG3 0.01 0.06 -0.36 -0.04 1.46 1.12 2d7oA16 LYS 37 HD2 0.01 -0.05 0.08 -0.04 1.69 1.69 2d7oA16 LYS 37 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 2d7oA16 LYS 37 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 2d7oA16 LYS 37 HE3 0.01 -0.02 0.19 -0.04 2.99 3.14 2d7oA16 ASP 38 H -0.00 -0.01 -0.16 -0.55 8.40 7.67 2d7oA16 ASP 38 HA 0.01 0.06 0.34 -0.75 4.63 4.28 2d7oA16 ASP 38 HB2 0.01 -0.07 0.05 -0.04 2.71 2.67 2d7oA16 ASP 38 HB3 -0.01 0.04 0.03 -0.04 2.70 2.72 2d7oA16 ALA 39 H -0.09 -0.06 -0.43 -0.55 8.40 7.28 2d7oA16 ALA 39 HA -0.14 -0.09 0.48 -0.75 4.34 3.84 2d7oA16 ALA 39 HB3 -0.56 -0.04 -0.09 -0.04 1.41 0.68 2d7oA16 GLY 40 H 0.02 0.46 -0.17 -0.55 8.43 8.19 2d7oA16 GLY 40 HA2 0.04 0.05 0.33 -0.51 4.01 3.92 2d7oA16 GLY 40 HA3 0.07 0.12 0.85 -0.51 4.01 4.55 2d7oA16 GLU 41 H 0.13 0.34 0.11 -0.55 8.60 8.63 2d7oA16 GLU 41 HA 0.10 0.09 0.78 -0.75 4.29 4.50 2d7oA16 GLU 41 HB2 0.02 0.00 0.02 -0.04 2.09 2.09 2d7oA16 GLU 41 HB3 0.04 0.04 -0.12 -0.04 1.99 1.91 2d7oA16 GLU 41 HG2 0.03 0.02 0.08 -0.04 2.34 2.43 2d7oA16 GLU 41 HG3 0.02 -0.00 -0.02 -0.04 2.34 2.29 2d7oA16 GLY 42 H 0.01 0.18 0.02 -0.55 8.43 8.09 2d7oA16 GLY 42 HA2 -0.15 0.13 0.36 -0.51 4.01 3.83 2d7oA16 GLY 42 HA3 -0.49 0.00 0.34 -0.51 4.01 3.36 2d7oA16 GLY 43 H -0.65 0.12 -0.02 -0.55 8.43 7.35 2d7oA16 GLY 43 HA2 -0.10 0.19 0.73 -0.51 4.01 4.32 2d7oA16 GLY 43 HA3 -0.14 0.05 0.34 -0.51 4.01 3.75 2d7oA16 LEU 44 H 0.00 0.14 0.04 -0.55 8.37 8.01 2d7oA16 LEU 44 HA 0.10 0.25 0.72 -0.75 4.35 4.67 2d7oA16 LEU 44 HB2 0.32 -0.06 0.04 -0.04 1.64 1.90 2d7oA16 LEU 44 HB3 0.10 -0.02 -0.02 -0.04 1.64 1.66 2d7oA16 LEU 44 HG 0.11 0.00 0.02 -0.04 1.64 1.72 2d7oA16 LEU 44 HD13 0.25 -0.00 -0.10 -0.04 0.93 1.04 2d7oA16 LEU 44 HD23 0.08 -0.02 -0.17 -0.04 0.89 0.74 2d7oA16 SER 45 H 0.05 0.49 0.23 -0.55 8.46 8.69 2d7oA16 SER 45 HA 0.02 0.17 0.88 -0.75 4.49 4.81 2d7oA16 SER 45 HB2 0.00 0.06 -0.05 -0.04 3.95 3.92 2d7oA16 SER 45 HB3 -0.01 0.04 -0.18 -0.04 3.93 3.74 2d7oA16 LEU 46 H 0.03 0.20 0.10 -0.55 8.37 8.15 2d7oA16 LEU 46 HA 0.05 0.34 1.05 -0.75 4.35 5.04 2d7oA16 LEU 46 HB2 0.05 -0.02 0.07 -0.04 1.64 1.69 2d7oA16 LEU 46 HB3 0.08 0.01 -0.10 -0.04 1.64 1.60 2d7oA16 LEU 46 HG 0.07 -0.04 -0.35 -0.04 1.64 1.28 2d7oA16 LEU 46 HD13 0.04 -0.00 -0.15 -0.04 0.93 0.77 2d7oA16 LEU 46 HD23 0.17 0.01 -0.13 -0.04 0.89 0.89 2d7oA16 ALA 47 H 0.04 0.56 0.25 -0.55 8.40 8.70 2d7oA16 ALA 47 HA 0.03 0.09 0.66 -0.75 4.34 4.36 2d7oA16 ALA 47 HB3 0.03 0.01 -0.09 -0.04 1.41 1.32 2d7oA16 VAL 48 H 0.03 0.19 0.18 -0.55 8.24 8.08 2d7oA16 VAL 48 HA -0.01 0.32 1.06 -0.75 4.13 4.76 2d7oA16 VAL 48 HB 0.02 0.04 0.10 -0.04 2.12 2.24 2d7oA16 VAL 48 HG13 0.06 -0.02 -0.19 -0.04 0.97 0.79 2d7oA16 VAL 48 HG23 -0.15 0.01 -0.19 -0.04 0.95 0.58 2d7oA16 GLU 49 H 0.02 0.44 0.23 -0.55 8.60 8.74 2d7oA16 GLU 49 HA 0.00 0.12 0.84 -0.75 4.29 4.50 2d7oA16 GLU 49 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 2d7oA16 GLU 49 HB3 -0.01 0.03 0.04 -0.04 1.99 2.01 2d7oA16 GLU 49 HG2 0.02 0.09 -0.49 -0.04 2.34 1.92 2d7oA16 GLU 49 HG3 0.02 -0.03 -0.10 -0.04 2.34 2.18 2d7oA16 GLY 50 H -0.06 0.23 0.06 -0.55 8.43 8.11 2d7oA16 GLY 50 HA2 -0.18 0.25 0.72 -0.51 4.01 4.29 2d7oA16 GLY 50 HA3 -0.50 0.01 0.37 -0.51 4.01 3.39 2d7oA16 PRO 51 HA -0.11 0.10 0.41 -0.51 4.44 4.33 2d7oA16 PRO 51 HB2 -0.09 0.01 -0.07 -0.04 2.28 2.10 2d7oA16 PRO 51 HB3 -0.12 0.02 0.06 -0.04 2.02 1.94 2d7oA16 PRO 51 HG2 -0.36 0.04 -0.18 -0.04 2.03 1.49 2d7oA16 PRO 51 HG3 -0.26 0.06 -0.28 -0.04 2.03 1.50 2d7oA16 PRO 51 HD2 -1.29 0.06 0.01 -0.04 3.68 2.42 2d7oA16 PRO 51 HD3 -0.43 0.21 -0.01 -0.04 3.65 3.38 2d7oA16 SER 52 H -0.18 0.12 -0.42 -0.55 8.46 7.44 2d7oA16 SER 52 HA 0.01 0.17 0.48 -0.75 4.49 4.39 2d7oA16 SER 52 HB2 0.11 -0.13 -0.19 -0.04 3.95 3.70 2d7oA16 SER 52 HB3 0.10 0.02 -0.06 -0.04 3.93 3.95 2d7oA16 LYS 53 H 0.06 0.19 0.08 -0.55 8.42 8.19 2d7oA16 LYS 53 HA 0.07 0.13 0.70 -0.75 4.32 4.48 2d7oA16 LYS 53 HB2 0.03 0.01 0.07 -0.04 1.87 1.94 2d7oA16 LYS 53 HB3 0.04 -0.00 0.15 -0.04 1.79 1.94 2d7oA16 LYS 53 HG2 0.04 -0.02 -0.19 -0.04 1.46 1.25 2d7oA16 LYS 53 HG3 0.04 0.06 -0.01 -0.04 1.46 1.51 2d7oA16 LYS 53 HD2 0.03 0.02 -0.01 -0.04 1.69 1.68 2d7oA16 LYS 53 HD3 0.02 0.00 -0.00 -0.04 1.68 1.66 2d7oA16 LYS 53 HE2 0.02 -0.01 0.00 -0.04 2.99 2.97 2d7oA16 LYS 53 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.92 2d7oA16 ALA 54 H 0.12 0.21 0.08 -0.55 8.40 8.27 2d7oA16 ALA 54 HA 0.09 0.26 0.85 -0.75 4.34 4.79 2d7oA16 ALA 54 HB3 0.11 0.01 -0.39 -0.04 1.41 1.09 2d7oA16 GLU 55 H 0.06 0.22 0.14 -0.55 8.60 8.48 2d7oA16 GLU 55 HA 0.05 0.05 0.37 -0.75 4.29 4.00 2d7oA16 GLU 55 HB2 0.04 0.01 0.13 -0.04 2.09 2.23 2d7oA16 GLU 55 HB3 0.03 0.03 -0.04 -0.04 1.99 1.97 2d7oA16 GLU 55 HG2 0.04 0.01 0.02 -0.04 2.34 2.36 2d7oA16 GLU 55 HG3 0.03 0.02 0.03 -0.04 2.34 2.37 2d7oA16 ILE 56 H 0.05 0.16 0.16 -0.55 8.25 8.07 2d7oA16 ILE 56 HA 0.11 0.28 0.95 -0.75 4.18 4.77 2d7oA16 ILE 56 HB 0.06 -0.01 0.07 -0.04 1.89 1.97 2d7oA16 ILE 56 HG12 0.11 0.02 -0.23 -0.04 1.49 1.35 2d7oA16 ILE 56 HG13 0.07 0.03 -0.31 -0.04 1.21 0.97 2d7oA16 ILE 56 HG23 0.12 -0.02 -0.26 -0.04 0.93 0.72 2d7oA16 ILE 56 HD13 0.05 -0.04 -0.18 -0.04 0.88 0.67 2d7oA16 THR 57 H 0.04 0.75 0.25 -0.55 8.28 8.77 2d7oA16 THR 57 HA -0.00 0.13 0.94 -0.75 4.39 4.71 2d7oA16 THR 57 HB -0.02 -0.02 0.15 -0.04 4.32 4.39 2d7oA16 THR 57 HG23 -0.02 0.01 -0.13 -0.04 1.22 1.04 2d7oA16 CYS 58 H -0.01 0.19 0.18 -0.55 8.50 8.30 2d7oA16 CYS 58 HA -0.07 0.19 0.89 -0.75 4.58 4.83 2d7oA16 CYS 58 HB2 -0.02 0.00 0.10 -0.04 2.97 3.02 2d7oA16 CYS 58 HB3 -0.03 0.02 -0.08 -0.04 2.97 2.84 2d7oA16 LYS 59 H -0.09 0.51 0.33 -0.55 8.42 8.62 2d7oA16 LYS 59 HA -0.04 0.18 0.97 -0.75 4.32 4.68 2d7oA16 LYS 59 HB2 -0.08 0.10 -0.03 -0.04 1.87 1.82 2d7oA16 LYS 59 HB3 -0.08 -0.17 0.06 -0.04 1.79 1.57 2d7oA16 LYS 59 HG2 -0.05 -0.01 -0.05 -0.04 1.46 1.30 2d7oA16 LYS 59 HG3 -0.04 -0.03 0.01 -0.04 1.46 1.35 2d7oA16 LYS 59 HD2 -0.03 0.00 0.01 -0.04 1.69 1.63 2d7oA16 LYS 59 HD3 -0.04 0.09 0.03 -0.04 1.68 1.72 2d7oA16 LYS 59 HE2 -0.05 0.03 -0.16 -0.04 2.99 2.76 2d7oA16 LYS 59 HE3 -0.05 -0.02 -0.07 -0.04 2.99 2.81 2d7oA16 ASP 60 H -0.03 0.24 0.14 -0.55 8.40 8.19 2d7oA16 ASP 60 HA -0.03 0.11 1.00 -0.75 4.63 4.95 2d7oA16 ASP 60 HB2 -0.02 0.04 0.18 -0.04 2.71 2.87 2d7oA16 ASP 60 HB3 -0.02 0.01 0.03 -0.04 2.70 2.69 2d7oA16 ASN 61 H -0.03 0.23 0.26 -0.55 8.53 8.44 2d7oA16 ASN 61 HA -0.03 0.22 0.65 -0.75 4.76 4.85 2d7oA16 ASN 61 HB2 -0.03 -0.13 0.17 -0.04 2.88 2.85 2d7oA16 ASN 61 HB3 -0.02 0.07 0.05 -0.04 2.79 2.84 2d7oA16 ASN 61 HD21 -0.05 0.47 -0.17 -0.04 7.03 7.23 2d7oA16 ASN 61 HD22 -0.08 -0.17 -0.08 -0.04 7.74 7.38 2d7oA16 LYS 62 H -0.02 0.05 0.14 -0.55 8.42 8.04 2d7oA16 LYS 62 HA -0.01 0.02 0.33 -0.75 4.32 3.90 2d7oA16 LYS 62 HB2 -0.01 0.21 -0.39 -0.04 1.87 1.64 2d7oA16 LYS 62 HB3 -0.01 0.03 0.25 -0.04 1.79 2.03 2d7oA16 LYS 62 HG2 -0.01 0.04 -0.01 -0.04 1.46 1.44 2d7oA16 LYS 62 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 2d7oA16 LYS 62 HD2 -0.01 0.00 -0.05 -0.04 1.69 1.59 2d7oA16 LYS 62 HD3 -0.01 -0.23 -0.43 -0.04 1.68 0.96 2d7oA16 LYS 62 HE2 -0.01 0.00 -0.06 -0.04 2.99 2.89 2d7oA16 LYS 62 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.87 2d7oA16 ASP 63 H -0.01 -0.23 -0.15 -0.55 8.40 7.46 2d7oA16 ASP 63 HA -0.00 0.30 0.91 -0.75 4.63 5.08 2d7oA16 ASP 63 HB2 -0.01 -0.11 -0.08 -0.04 2.71 2.47 2d7oA16 ASP 63 HB3 -0.00 0.01 -0.03 -0.04 2.70 2.64 2d7oA16 GLY 64 H -0.01 -0.28 0.21 -0.55 8.43 7.81 2d7oA16 GLY 64 HA2 0.00 0.07 0.30 -0.51 4.01 3.87 2d7oA16 GLY 64 HA3 0.00 0.29 0.93 -0.51 4.01 4.72 2d7oA16 THR 65 H -0.02 -0.08 0.31 -0.55 8.28 7.95 2d7oA16 THR 65 HA -0.03 0.09 0.71 -0.75 4.39 4.41 2d7oA16 THR 65 HB -0.06 -0.01 0.10 -0.04 4.32 4.31 2d7oA16 THR 65 HG23 0.01 0.00 -0.23 -0.04 1.22 0.96 2d7oA16 CYS 66 H -0.09 0.39 0.27 -0.55 8.50 8.53 2d7oA16 CYS 66 HA -0.08 0.15 1.04 -0.75 4.58 4.94 2d7oA16 CYS 66 HB2 -0.06 0.04 0.11 -0.04 2.97 3.01 2d7oA16 CYS 66 HB3 -0.08 0.04 -0.01 -0.04 2.97 2.88 2d7oA16 THR 67 H -0.12 0.21 0.18 -0.55 8.28 8.01 2d7oA16 THR 67 HA -0.29 0.23 0.93 -0.75 4.39 4.50 2d7oA16 THR 67 HB -0.12 -0.06 0.14 -0.04 4.32 4.24 2d7oA16 THR 67 HG23 -0.16 0.04 -0.07 -0.04 1.22 0.99 2d7oA16 VAL 68 H -0.67 0.44 0.37 -0.55 8.24 7.83 2d7oA16 VAL 68 HA -0.21 0.43 1.10 -0.75 4.13 4.70 2d7oA16 VAL 68 HB -1.07 -0.01 -0.06 -0.04 2.12 0.95 2d7oA16 VAL 68 HG13 0.07 0.00 -0.24 -0.04 0.97 0.76 2d7oA16 VAL 68 HG23 -0.19 0.01 -0.27 -0.04 0.95 0.46 2d7oA16 SER 69 H -0.05 0.41 0.22 -0.55 8.46 8.49 2d7oA16 SER 69 HA 0.02 0.44 0.74 -0.75 4.49 4.93 2d7oA16 SER 69 HB2 -0.05 -0.05 -0.03 -0.04 3.95 3.77 2d7oA16 SER 69 HB3 -0.08 0.03 -0.30 -0.04 3.93 3.54 2d7oA16 TYR 70 H -0.13 0.48 0.13 -0.55 8.29 8.23 2d7oA16 TYR 70 HA 0.01 0.42 1.07 -0.75 4.56 5.31 2d7oA16 TYR 70 HB2 -0.02 0.09 -0.12 -0.04 3.06 2.97 2d7oA16 TYR 70 HB3 0.06 -0.07 -0.12 -0.04 2.98 2.81 2d7oA16 TYR 70 HD2 -0.10 -0.02 -0.30 -0.04 7.15 6.69 2d7oA16 TYR 70 HE2 -0.35 0.02 -0.16 -0.04 6.85 6.32 2d7oA16 LEU 71 H 0.09 0.39 0.05 -0.55 8.37 8.35 2d7oA16 LEU 71 HA -0.08 0.28 0.75 -0.75 4.35 4.54 2d7oA16 LEU 71 HB2 -0.03 -0.02 -0.13 -0.04 1.64 1.42 2d7oA16 LEU 71 HB3 0.02 -0.05 0.12 -0.04 1.64 1.68 2d7oA16 LEU 71 HG 0.01 0.17 -0.30 -0.04 1.64 1.48 2d7oA16 LEU 71 HD13 -0.03 -0.04 -0.27 -0.04 0.93 0.56 2d7oA16 LEU 71 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 2d7oA16 PRO 72 HA 0.06 0.02 0.29 -0.51 4.44 4.31 2d7oA16 PRO 72 HB2 0.06 0.03 -0.17 -0.04 2.28 2.17 2d7oA16 PRO 72 HB3 -0.74 0.04 -0.04 -0.04 2.02 1.25 2d7oA16 PRO 72 HG2 -0.01 -0.07 -0.06 -0.04 2.03 1.84 2d7oA16 PRO 72 HG3 -0.05 0.07 -0.07 -0.04 2.03 1.94 2d7oA16 PRO 72 HD2 -0.10 0.23 0.25 -0.04 3.68 4.02 2d7oA16 PRO 72 HD3 -0.04 0.22 0.02 -0.04 3.65 3.81 2d7oA16 THR 73 H 0.22 0.04 0.04 -0.55 8.28 8.04 2d7oA16 THR 73 HA 0.07 0.20 0.89 -0.75 4.39 4.80 2d7oA16 THR 73 HB 0.09 -0.04 -0.02 -0.04 4.32 4.31 2d7oA16 THR 73 HG23 0.05 0.01 0.03 -0.04 1.22 1.26 2d7oA16 ALA 74 H 0.24 -0.03 0.04 -0.55 8.40 8.11 2d7oA16 ALA 74 HA 0.08 0.22 0.80 -0.75 4.34 4.69 2d7oA16 ALA 74 HB3 0.05 0.01 -0.11 -0.04 1.41 1.31 2d7oA16 PRO 75 HA 0.17 0.06 0.24 -0.51 4.44 4.40 2d7oA16 PRO 75 HB2 0.06 0.07 -0.03 -0.04 2.28 2.34 2d7oA16 PRO 75 HB3 0.07 -0.07 -0.40 -0.04 2.02 1.58 2d7oA16 PRO 75 HG2 0.04 0.05 0.05 -0.04 2.03 2.13 2d7oA16 PRO 75 HG3 0.04 -0.06 -0.00 -0.04 2.03 1.97 2d7oA16 PRO 75 HD2 0.05 0.12 0.19 -0.04 3.68 3.99 2d7oA16 PRO 75 HD3 0.07 0.12 0.10 -0.04 3.65 3.90 2d7oA16 GLY 76 H 0.17 0.42 0.38 -0.55 8.43 8.85 2d7oA16 GLY 76 HA2 0.02 0.01 0.33 -0.51 4.01 3.86 2d7oA16 GLY 76 HA3 -0.06 0.11 0.58 -0.51 4.01 4.14 2d7oA16 ASP 77 H -0.05 0.13 0.15 -0.55 8.40 8.08 2d7oA16 ASP 77 HA 0.07 0.31 0.78 -0.75 4.63 5.04 2d7oA16 ASP 77 HB2 -0.00 0.05 -0.02 -0.04 2.71 2.69 2d7oA16 ASP 77 HB3 0.01 0.00 0.04 -0.04 2.70 2.71 2d7oA16 TYR 78 H 0.22 0.84 0.41 -0.55 8.29 9.21 2d7oA16 TYR 78 HA -0.05 0.06 0.65 -0.75 4.56 4.46 2d7oA16 TYR 78 HB2 -0.12 0.11 0.13 -0.04 3.06 3.14 2d7oA16 TYR 78 HB3 -0.24 -0.06 -0.10 -0.04 2.98 2.54 2d7oA16 TYR 78 HD2 -0.06 0.09 -0.06 -0.04 7.15 7.07 2d7oA16 TYR 78 HE2 0.03 0.06 -0.06 -0.04 6.85 6.84 2d7oA16 SER 79 H 0.01 0.24 0.03 -0.55 8.46 8.19 2d7oA16 SER 79 HA 0.03 0.21 0.72 -0.75 4.49 4.69 2d7oA16 SER 79 HB2 0.00 0.03 0.32 -0.04 3.95 4.26 2d7oA16 SER 79 HB3 0.02 -0.05 -0.02 -0.04 3.93 3.83 2d7oA16 ILE 80 H 0.04 0.54 0.02 -0.55 8.25 8.31 2d7oA16 ILE 80 HA -0.03 0.16 0.75 -0.75 4.18 4.31 2d7oA16 ILE 80 HB 0.03 -0.05 0.26 -0.04 1.89 2.08 2d7oA16 ILE 80 HG12 -0.33 -0.03 -0.11 -0.04 1.49 0.97 2d7oA16 ILE 80 HG13 -0.18 -0.05 -0.16 -0.04 1.21 0.78 2d7oA16 ILE 80 HG23 -0.13 0.00 -0.16 -0.04 0.93 0.60 2d7oA16 ILE 80 HD13 -0.26 0.01 -0.04 -0.04 0.88 0.55 2d7oA16 ILE 81 H 0.04 0.72 0.38 -0.55 8.25 8.84 2d7oA16 ILE 81 HA 0.10 -0.02 0.60 -0.75 4.18 4.10 2d7oA16 ILE 81 HB 0.04 0.02 0.14 -0.04 1.89 2.04 2d7oA16 ILE 81 HG12 0.15 0.00 -0.06 -0.04 1.49 1.54 2d7oA16 ILE 81 HG13 0.07 0.02 -0.13 -0.04 1.21 1.12 2d7oA16 ILE 81 HG23 0.00 -0.02 -0.15 -0.04 0.93 0.72 2d7oA16 ILE 81 HD13 0.06 -0.01 -0.10 -0.04 0.88 0.79 2d7oA16 VAL 82 H 0.03 0.14 0.14 -0.55 8.24 8.01 2d7oA16 VAL 82 HA 0.03 0.51 1.07 -0.75 4.13 4.98 2d7oA16 VAL 82 HB 0.17 -0.04 0.14 -0.04 2.12 2.35 2d7oA16 VAL 82 HG13 0.09 0.01 -0.13 -0.04 0.97 0.89 2d7oA16 VAL 82 HG23 0.07 -0.01 -0.35 -0.04 0.95 0.61 2d7oA16 ARG 83 H -0.05 0.34 0.17 -0.55 8.46 8.36 2d7oA16 ARG 83 HA -0.09 0.20 0.82 -0.75 4.34 4.51 2d7oA16 ARG 83 HB2 -0.06 -0.01 -0.03 -0.04 1.90 1.76 2d7oA16 ARG 83 HB3 -0.06 -0.11 -0.15 -0.04 1.80 1.44 2d7oA16 ARG 83 HG2 -0.95 0.02 -0.21 -0.04 1.67 0.48 2d7oA16 ARG 83 HG3 -0.32 -0.00 -0.18 -0.04 1.67 1.13 2d7oA16 ARG 83 HD2 -0.03 -0.01 -0.12 -0.04 3.22 3.03 2d7oA16 ARG 83 HD3 0.05 0.01 -0.17 -0.04 3.22 3.07 2d7oA16 PHE 84 H 0.11 0.66 0.13 -0.55 8.34 8.69 2d7oA16 PHE 84 HA -0.00 0.07 0.63 -0.75 4.62 4.57 2d7oA16 PHE 84 HB2 0.02 0.03 -0.27 -0.04 3.15 2.89 2d7oA16 PHE 84 HB3 0.02 0.10 0.03 -0.04 3.06 3.17 2d7oA16 PHE 84 HD2 0.01 0.03 -0.14 -0.04 7.28 7.14 2d7oA16 PHE 84 HE2 0.00 0.04 -0.19 -0.04 7.38 7.19 2d7oA16 PHE 84 HZ 0.00 0.06 -0.50 -0.04 7.32 6.84 2d7oA16 ASP 85 H -0.31 0.49 0.05 -0.55 8.40 8.08 2d7oA16 ASP 85 HA -0.21 0.03 0.33 -0.75 4.63 4.03 2d7oA16 ASP 85 HB2 -0.56 -0.12 -0.18 -0.04 2.71 1.81 2d7oA16 ASP 85 HB3 -0.10 0.24 0.18 -0.04 2.70 2.97 2d7oA16 ASP 86 H -0.05 0.07 -0.12 -0.55 8.40 7.75 2d7oA16 ASP 86 HA 0.01 -0.03 0.21 -0.75 4.63 4.07 2d7oA16 ASP 86 HB2 -0.01 0.27 0.15 -0.04 2.71 3.09 2d7oA16 ASP 86 HB3 0.01 -0.02 0.16 -0.04 2.70 2.80 2d7oA16 LYS 87 H 0.04 -0.10 -0.41 -0.55 8.42 7.39 2d7oA16 LYS 87 HA 0.10 0.08 0.63 -0.75 4.32 4.38 2d7oA16 LYS 87 HB2 0.12 0.16 -0.02 -0.04 1.87 2.09 2d7oA16 LYS 87 HB3 0.10 0.03 -0.02 -0.04 1.79 1.85 2d7oA16 LYS 87 HG2 0.05 0.06 0.02 -0.04 1.46 1.55 2d7oA16 LYS 87 HG3 0.04 0.19 -0.63 -0.04 1.46 1.01 2d7oA16 LYS 87 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.65 2d7oA16 LYS 87 HD3 0.08 -0.02 -0.04 -0.04 1.68 1.66 2d7oA16 LYS 87 HE2 0.07 0.00 -0.00 -0.04 2.99 3.02 2d7oA16 LYS 87 HE3 0.04 -0.01 0.02 -0.04 2.99 3.00 2d7oA16 HIS 88 H 0.22 0.16 0.08 -0.55 8.41 8.33 2d7oA16 HIS 88 HA 0.07 -0.03 0.50 -0.75 4.63 4.41 2d7oA16 HIS 88 HB2 0.03 -0.02 0.13 -0.04 3.26 3.36 2d7oA16 HIS 88 HB3 0.02 0.19 -0.03 -0.04 3.20 3.34 2d7oA16 HIS 88 HD2 0.03 -0.04 -0.08 -0.04 6.97 6.83 2d7oA16 HIS 88 HE1 0.02 -0.02 -0.10 -0.04 7.75 7.60 2d7oA16 ILE 89 H 0.06 0.26 0.31 -0.55 8.25 8.33 2d7oA16 ILE 89 HA 0.11 0.14 0.58 -0.75 4.18 4.25 2d7oA16 ILE 89 HB 0.11 0.15 0.11 -0.04 1.89 2.22 2d7oA16 ILE 89 HG12 0.16 0.15 0.18 -0.04 1.49 1.95 2d7oA16 ILE 89 HG13 0.17 -0.17 -0.37 -0.04 1.21 0.80 2d7oA16 ILE 89 HG23 0.09 -0.02 -0.01 -0.04 0.93 0.96 2d7oA16 ILE 89 HD13 0.33 -0.02 -0.14 -0.04 0.88 1.02 2d7oA16 PRO 90 HA 0.00 0.07 0.47 -0.51 4.44 4.48 2d7oA16 PRO 90 HB2 0.00 0.02 0.20 -0.04 2.28 2.46 2d7oA16 PRO 90 HB3 0.02 0.03 0.16 -0.04 2.02 2.18 2d7oA16 PRO 90 HG2 0.04 0.05 0.22 -0.04 2.03 2.30 2d7oA16 PRO 90 HG3 0.02 0.02 0.15 -0.04 2.03 2.19 2d7oA16 PRO 90 HD2 0.09 0.14 0.28 -0.04 3.68 4.15 2d7oA16 PRO 90 HD3 0.10 0.17 0.25 -0.04 3.65 4.13 2d7oA16 GLY 91 H -0.11 0.32 0.36 -0.55 8.43 8.46 2d7oA16 GLY 91 HA2 -0.32 0.00 0.30 -0.51 4.01 3.49 2d7oA16 GLY 91 HA3 -0.34 0.14 0.72 -0.51 4.01 4.01 2d7oA16 SER 92 H -0.18 0.36 0.16 -0.55 8.46 8.26 2d7oA16 SER 92 HA -0.47 0.09 0.62 -0.75 4.49 3.98 2d7oA16 SER 92 HB2 0.42 0.06 0.12 -0.04 3.95 4.51 2d7oA16 SER 92 HB3 0.14 0.07 0.16 -0.04 3.93 4.26 2d7oA16 PRO 93 HA 0.12 0.26 0.33 -0.51 4.44 4.64 2d7oA16 PRO 93 HB2 0.04 -0.04 -0.29 -0.04 2.28 1.95 2d7oA16 PRO 93 HB3 0.09 -0.02 -0.28 -0.04 2.02 1.77 2d7oA16 PRO 93 HG2 -0.01 0.04 0.03 -0.04 2.03 2.06 2d7oA16 PRO 93 HG3 0.03 0.03 0.01 -0.04 2.03 2.05 2d7oA16 PRO 93 HD2 -0.03 0.13 0.28 -0.04 3.68 4.01 2d7oA16 PRO 93 HD3 0.09 0.03 0.17 -0.04 3.65 3.90 2d7oA16 PHE 94 H 0.34 0.39 0.26 -0.55 8.34 8.78 2d7oA16 PHE 94 HA -0.01 0.21 0.75 -0.75 4.62 4.82 2d7oA16 PHE 94 HB2 -0.10 -0.10 0.22 -0.04 3.15 3.13 2d7oA16 PHE 94 HB3 -0.05 0.10 -0.00 -0.04 3.06 3.07 2d7oA16 PHE 94 HD2 -0.02 0.02 0.06 -0.04 7.28 7.30 2d7oA16 PHE 94 HE2 0.02 -0.02 -0.07 -0.04 7.38 7.26 2d7oA16 PHE 94 HZ 0.02 -0.03 -0.11 -0.04 7.32 7.16 2d7oA16 THR 95 H 0.02 0.20 0.23 -0.55 8.28 8.18 2d7oA16 THR 95 HA 0.05 0.27 0.54 -0.75 4.39 4.48 2d7oA16 THR 95 HB 0.03 -0.03 0.22 -0.04 4.32 4.50 2d7oA16 THR 95 HG23 0.03 -0.01 -0.11 -0.04 1.22 1.09 2d7oA16 ALA 96 H 0.07 0.66 0.48 -0.55 8.40 9.07 2d7oA16 ALA 96 HA 0.10 0.32 0.66 -0.75 4.34 4.66 2d7oA16 ALA 96 HB3 0.06 -0.01 0.01 -0.04 1.41 1.43 2d7oA16 LYS 97 H 0.13 0.47 0.16 -0.55 8.42 8.62 2d7oA16 LYS 97 HA 0.12 0.09 0.72 -0.75 4.32 4.49 2d7oA16 LYS 97 HB2 0.09 0.12 0.20 -0.04 1.87 2.23 2d7oA16 LYS 97 HB3 0.12 -0.06 0.26 -0.04 1.79 2.07 2d7oA16 LYS 97 HG2 0.06 -0.02 -0.04 -0.04 1.46 1.43 2d7oA16 LYS 97 HG3 0.05 -0.01 0.01 -0.04 1.46 1.46 2d7oA16 LYS 97 HD2 0.04 -0.03 -0.09 -0.04 1.69 1.57 2d7oA16 LYS 97 HD3 0.06 -0.03 -0.15 -0.04 1.68 1.52 2d7oA16 LYS 97 HE2 0.07 -0.09 -0.75 -0.04 2.99 2.18 2d7oA16 LYS 97 HE3 0.10 0.07 -0.22 -0.04 2.99 2.89 2d7oA16 ILE 98 H 0.20 0.67 0.32 -0.55 8.25 8.88 2d7oA16 ILE 98 HA 0.14 0.22 0.79 -0.75 4.18 4.57 2d7oA16 ILE 98 HB 0.39 -0.07 0.21 -0.04 1.89 2.38 2d7oA16 ILE 98 HG12 0.26 0.08 -0.26 -0.04 1.49 1.52 2d7oA16 ILE 98 HG13 -0.27 -0.06 -0.12 -0.04 1.21 0.72 2d7oA16 ILE 98 HG23 0.13 0.01 -0.47 -0.04 0.93 0.55 2d7oA16 ILE 98 HD13 0.11 0.01 -0.29 -0.04 0.88 0.67 2d7oA16 THR 99 H 0.10 0.75 0.39 -0.55 8.28 8.97 2d7oA16 THR 99 HA 0.06 0.10 0.78 -0.75 4.39 4.58 2d7oA16 THR 99 HB 0.03 0.02 0.13 -0.04 4.32 4.47 2d7oA16 THR 99 HG23 0.03 -0.01 -0.03 -0.04 1.22 1.17 2d7oA16 GLY 100 H 0.04 0.19 0.18 -0.55 8.43 8.30 2d7oA16 GLY 100 HA2 0.04 0.13 0.68 -0.51 4.01 4.35 2d7oA16 GLY 100 HA3 0.05 0.03 0.35 -0.51 4.01 3.93 2d7oA16 ASP 101 H 0.03 0.26 0.18 -0.55 8.40 8.33 2d7oA16 ASP 101 HA 0.02 0.12 0.76 -0.75 4.63 4.77 2d7oA16 ASP 101 HB2 0.02 0.04 -0.22 -0.04 2.71 2.51 2d7oA16 ASP 101 HB3 0.02 0.00 -0.03 -0.04 2.70 2.64 2d7oA16 ASP 102 H 0.01 0.19 0.16 -0.55 8.40 8.22 2d7oA16 ASP 102 HA 0.01 0.20 0.99 -0.75 4.63 5.08 2d7oA16 ASP 102 HB2 0.01 -0.02 0.10 -0.04 2.71 2.76 2d7oA16 ASP 102 HB3 0.01 0.03 -0.05 -0.04 2.70 2.65 2d7oA16 SER 103 H 0.01 0.25 0.15 -0.55 8.46 8.33 2d7oA16 SER 103 HA 0.01 0.14 0.95 -0.75 4.49 4.83 2d7oA16 SER 103 HB2 0.01 0.02 0.03 -0.04 3.95 3.97 2d7oA16 SER 103 HB3 0.01 0.01 -0.14 -0.04 3.93 3.77 2d7oA16 MET 104 H 0.01 0.11 0.12 -0.55 8.47 8.17 2d7oA16 MET 104 HA 0.01 0.23 0.95 -0.75 4.52 4.96 2d7oA16 MET 104 HB2 0.00 -0.00 -0.01 -0.04 2.15 2.10 2d7oA16 MET 104 HB3 0.00 -0.03 0.13 -0.04 2.03 2.09 2d7oA16 MET 104 HG2 0.00 -0.00 -0.07 -0.04 2.63 2.52 2d7oA16 MET 104 HG3 0.00 0.04 0.06 -0.04 2.56 2.62 2d7oA16 MET 104 HE3 0.00 0.00 -0.00 -0.04 2.10 2.06 2d7oA16 ARG 105 H 0.00 0.12 0.20 -0.55 8.46 8.23 2d7oA16 ARG 105 HA 0.00 0.20 0.87 -0.75 4.34 4.66 2d7oA16 ARG 105 HB2 0.00 0.03 0.00 -0.04 1.90 1.90 2d7oA16 ARG 105 HB3 0.00 0.03 -0.12 -0.04 1.80 1.67 2d7oA16 ARG 105 HG2 0.00 -0.07 0.14 -0.04 1.67 1.70 2d7oA16 ARG 105 HG3 0.00 0.03 -0.11 -0.04 1.67 1.55 2d7oA16 ARG 105 HD2 0.00 0.00 -0.02 -0.04 3.22 3.17 2d7oA16 ARG 105 HD3 0.00 -0.00 0.02 -0.04 3.22 3.20 2d7oA16 SER 106 H 0.00 0.22 0.02 -0.55 8.46 8.15 2d7oA16 SER 106 HA 0.00 0.18 0.96 -0.75 4.49 4.88 2d7oA16 SER 106 HB2 0.00 0.02 0.07 -0.04 3.95 4.00 2d7oA16 SER 106 HB3 0.00 -0.00 -0.09 -0.04 3.93 3.80 2d7oA16 GLY 107 H 0.00 0.26 0.01 -0.55 8.43 8.16 2d7oA16 GLY 107 HA2 0.00 0.06 0.32 -0.51 4.01 3.88 2d7oA16 GLY 107 HA3 0.00 0.12 0.41 -0.51 4.01 4.03 2d7oA16 PRO 108 HA 0.00 0.04 0.46 -0.51 4.44 4.43 2d7oA16 PRO 108 HB2 0.00 0.07 0.03 -0.04 2.28 2.34 2d7oA16 PRO 108 HB3 0.00 0.01 0.09 -0.04 2.02 2.09 2d7oA16 PRO 108 HG2 0.00 0.03 0.13 -0.04 2.03 2.15 2d7oA16 PRO 108 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 2d7oA16 PRO 108 HD2 0.00 0.12 0.19 -0.04 3.68 3.95 2d7oA16 PRO 108 HD3 0.00 0.12 0.15 -0.04 3.65 3.88 2d7oA16 SER 109 H 0.00 0.14 0.26 -0.55 8.46 8.31 2d7oA16 SER 109 HA 0.00 0.00 0.39 -0.75 4.49 4.13 2d7oA16 SER 109 HB2 0.00 0.00 0.11 -0.04 3.95 4.02 2d7oA16 SER 109 HB3 0.00 -0.04 0.15 -0.04 3.93 4.00 2d7oA16 SER 110 H 0.00 0.08 0.19 -0.55 8.46 8.18 2d7oA16 SER 110 HA 0.00 0.14 0.71 -0.75 4.49 4.59 2d7oA16 SER 110 HB2 0.00 0.00 0.09 -0.04 3.95 4.00 2d7oA16 SER 110 HB3 0.00 0.05 0.07 -0.04 3.93 4.00 2d7oA16 GLY 111 H 0.00 0.11 0.06 -0.55 8.43 8.05 2d7oA16 GLY 111 HA2 0.00 0.27 0.74 -0.51 4.01 4.51 2d7oA16 GLY 111 HA3 0.00 0.06 0.15 -0.51 4.01 3.71