============================================================================= 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 -8.913 -10.699 7.283 -99.200 -91.000 TYR 17 0.840 -2.267 -1.792 10.807 -99.200 -91.000 HIS 23 0.900 -3.833 11.245 6.060 -99.200 -91.000 PHE 32 1.000 1.186 0.041 2.513 -99.200 -91.000 TYR 70 0.840 1.612 5.383 -1.697 -99.200 -91.000 TYR 78 0.840 -0.899 8.185 -5.995 -99.200 -91.000 PHE 84 1.000 -2.227 -15.126 0.503 -99.200 -91.000 HIS 88 0.900 -8.628 -7.230 -6.187 -99.200 -91.000 PHE 94 1.000 -6.598 -1.615 1.819 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d7oA12 GLY 1 HA2 0.00 -0.06 0.15 -0.51 4.01 3.59 2d7oA12 GLY 1 HA3 0.00 -0.04 0.19 -0.51 4.01 3.65 2d7oA12 SER 2 H 0.00 0.04 0.11 -0.55 8.46 8.06 2d7oA12 SER 2 HA 0.01 0.19 0.77 -0.75 4.49 4.70 2d7oA12 SER 2 HB2 0.00 -0.04 0.08 -0.04 3.95 3.95 2d7oA12 SER 2 HB3 0.00 0.01 0.02 -0.04 3.93 3.92 2d7oA12 SER 3 H 0.01 0.24 0.19 -0.55 8.46 8.35 2d7oA12 SER 3 HA 0.01 0.07 0.75 -0.75 4.49 4.56 2d7oA12 SER 3 HB2 0.01 0.08 -0.16 -0.04 3.95 3.83 2d7oA12 SER 3 HB3 0.01 0.03 0.04 -0.04 3.93 3.96 2d7oA12 GLY 4 H 0.01 0.08 0.12 -0.55 8.43 8.09 2d7oA12 GLY 4 HA2 0.00 0.02 0.34 -0.51 4.01 3.87 2d7oA12 GLY 4 HA3 0.01 0.01 0.34 -0.51 4.01 3.86 2d7oA12 SER 5 H 0.01 0.16 0.21 -0.55 8.46 8.30 2d7oA12 SER 5 HA 0.01 0.18 0.82 -0.75 4.49 4.75 2d7oA12 SER 5 HB2 0.01 0.01 0.06 -0.04 3.95 3.98 2d7oA12 SER 5 HB3 0.01 0.14 -0.06 -0.04 3.93 3.98 2d7oA12 SER 6 H 0.01 0.30 0.21 -0.55 8.46 8.43 2d7oA12 SER 6 HA 0.00 0.15 0.62 -0.75 4.49 4.51 2d7oA12 SER 6 HB2 0.01 0.03 -0.10 -0.04 3.95 3.85 2d7oA12 SER 6 HB3 0.00 -0.06 0.09 -0.04 3.93 3.93 2d7oA12 GLY 7 H 0.00 0.17 0.08 -0.55 8.43 8.15 2d7oA12 GLY 7 HA2 0.00 0.12 0.49 -0.51 4.01 4.11 2d7oA12 GLY 7 HA3 0.00 0.03 0.42 -0.51 4.01 3.95 2d7oA12 ALA 8 H 0.01 0.63 -0.40 -0.55 8.40 8.09 2d7oA12 ALA 8 HA 0.01 0.18 0.91 -0.75 4.34 4.69 2d7oA12 ALA 8 HB3 0.01 -0.01 -0.02 -0.04 1.41 1.34 2d7oA12 ILE 9 H 0.01 0.15 -0.00 -0.55 8.25 7.85 2d7oA12 ILE 9 HA 0.01 0.12 0.64 -0.75 4.18 4.20 2d7oA12 ILE 9 HB 0.01 0.03 0.02 -0.04 1.89 1.91 2d7oA12 ILE 9 HG12 0.01 0.01 -0.25 -0.04 1.49 1.21 2d7oA12 ILE 9 HG13 0.00 -0.00 -0.05 -0.04 1.21 1.12 2d7oA12 ILE 9 HG23 0.01 -0.02 -0.04 -0.04 0.93 0.84 2d7oA12 ILE 9 HD13 0.00 -0.00 0.07 -0.04 0.88 0.91 2d7oA12 ASN 10 H 0.01 0.22 0.20 -0.55 8.53 8.42 2d7oA12 ASN 10 HA 0.01 0.11 0.83 -0.75 4.76 4.95 2d7oA12 ASN 10 HB2 0.02 0.00 0.01 -0.04 2.88 2.87 2d7oA12 ASN 10 HB3 0.01 0.06 0.04 -0.04 2.79 2.87 2d7oA12 ASN 10 HD21 0.01 0.02 -0.01 -0.04 7.03 7.00 2d7oA12 ASN 10 HD22 0.01 -0.07 -0.24 -0.04 7.74 7.40 2d7oA12 SER 11 H 0.01 0.14 0.13 -0.55 8.46 8.19 2d7oA12 SER 11 HA 0.01 0.20 0.85 -0.75 4.49 4.79 2d7oA12 SER 11 HB2 0.00 -0.01 -0.00 -0.04 3.95 3.90 2d7oA12 SER 11 HB3 0.01 -0.02 -0.06 -0.04 3.93 3.82 2d7oA12 ARG 12 H 0.02 0.21 0.12 -0.55 8.46 8.26 2d7oA12 ARG 12 HA -0.02 0.10 0.71 -0.75 4.34 4.38 2d7oA12 ARG 12 HB2 -0.08 0.01 -0.07 -0.04 1.90 1.71 2d7oA12 ARG 12 HB3 0.00 0.09 -0.23 -0.04 1.80 1.63 2d7oA12 ARG 12 HG2 0.02 -0.04 0.10 -0.04 1.67 1.70 2d7oA12 ARG 12 HG3 -0.01 -0.02 -0.06 -0.04 1.67 1.55 2d7oA12 ARG 12 HD2 0.06 0.03 -0.07 -0.04 3.22 3.20 2d7oA12 ARG 12 HD3 0.05 0.03 -0.04 -0.04 3.22 3.22 2d7oA12 HIS 13 H -0.03 0.15 0.11 -0.55 8.41 8.10 2d7oA12 HIS 13 HA -0.07 0.16 0.57 -0.75 4.63 4.53 2d7oA12 HIS 13 HB2 -0.02 0.13 -0.12 -0.04 3.26 3.21 2d7oA12 HIS 13 HB3 -0.02 -0.07 -0.12 -0.04 3.20 2.94 2d7oA12 HIS 13 HD2 0.01 -0.10 -0.30 -0.04 6.97 6.54 2d7oA12 HIS 13 HE1 0.03 0.03 0.09 -0.04 7.75 7.85 2d7oA12 VAL 14 H -1.04 0.28 0.20 -0.55 8.24 7.13 2d7oA12 VAL 14 HA -0.12 0.31 0.87 -0.75 4.13 4.43 2d7oA12 VAL 14 HB -0.20 -0.03 -0.02 -0.04 2.12 1.82 2d7oA12 VAL 14 HG13 -0.01 0.04 -0.17 -0.04 0.97 0.78 2d7oA12 VAL 14 HG23 -0.32 0.02 -0.18 -0.04 0.95 0.43 2d7oA12 SER 15 H 0.03 0.32 0.24 -0.55 8.46 8.50 2d7oA12 SER 15 HA 0.16 0.14 0.62 -0.75 4.49 4.65 2d7oA12 SER 15 HB2 0.22 0.09 0.03 -0.04 3.95 4.24 2d7oA12 SER 15 HB3 0.30 0.11 -0.15 -0.04 3.93 4.16 2d7oA12 ALA 16 H 0.18 0.24 0.14 -0.55 8.40 8.41 2d7oA12 ALA 16 HA -0.03 0.20 1.17 -0.75 4.34 4.92 2d7oA12 ALA 16 HB3 -0.34 0.00 0.02 -0.04 1.41 1.05 2d7oA12 TYR 17 H -0.27 0.74 0.42 -0.55 8.29 8.63 2d7oA12 TYR 17 HA -0.14 0.15 0.77 -0.75 4.56 4.59 2d7oA12 TYR 17 HB2 -0.02 0.00 0.09 -0.04 3.06 3.08 2d7oA12 TYR 17 HB3 -0.03 0.07 -0.21 -0.04 2.98 2.77 2d7oA12 TYR 17 HD2 0.00 0.02 -0.23 -0.04 7.15 6.91 2d7oA12 TYR 17 HE2 0.00 -0.01 -0.04 -0.04 6.85 6.76 2d7oA12 GLY 18 H 0.07 0.29 0.25 -0.55 8.43 8.50 2d7oA12 GLY 18 HA2 0.09 0.09 0.43 -0.51 4.01 4.12 2d7oA12 GLY 18 HA3 0.03 0.06 0.74 -0.51 4.01 4.32 2d7oA12 PRO 19 HA -0.12 0.08 0.54 -0.51 4.44 4.43 2d7oA12 PRO 19 HB2 -0.16 0.09 0.05 -0.04 2.28 2.22 2d7oA12 PRO 19 HB3 -0.07 0.01 0.15 -0.04 2.02 2.08 2d7oA12 PRO 19 HG2 -0.06 0.12 0.28 -0.04 2.03 2.34 2d7oA12 PRO 19 HG3 -0.03 0.03 0.15 -0.04 2.03 2.14 2d7oA12 PRO 19 HD2 0.00 0.27 0.43 -0.04 3.68 4.34 2d7oA12 PRO 19 HD3 0.01 0.10 0.25 -0.04 3.65 3.97 2d7oA12 GLY 20 H -0.05 0.40 0.06 -0.55 8.43 8.29 2d7oA12 GLY 20 HA2 -0.16 0.28 0.49 -0.51 4.01 4.11 2d7oA12 GLY 20 HA3 -0.10 -0.06 0.11 -0.51 4.01 3.45 2d7oA12 LEU 21 H -0.08 -0.04 -0.65 -0.55 8.37 7.05 2d7oA12 LEU 21 HA -0.13 0.10 0.35 -0.75 4.35 3.91 2d7oA12 LEU 21 HB2 -0.15 0.02 0.01 -0.04 1.64 1.48 2d7oA12 LEU 21 HB3 -0.28 0.06 -0.12 -0.04 1.64 1.26 2d7oA12 LEU 21 HG -0.33 -0.08 -0.25 -0.04 1.64 0.94 2d7oA12 LEU 21 HD13 -0.42 -0.03 -0.33 -0.04 0.93 0.12 2d7oA12 LEU 21 HD23 -0.96 0.02 -0.17 -0.04 0.89 -0.26 2d7oA12 SER 22 H -0.04 0.24 -0.05 -0.55 8.46 8.06 2d7oA12 SER 22 HA 0.08 0.06 0.50 -0.75 4.49 4.37 2d7oA12 SER 22 HB2 0.18 -0.04 0.10 -0.04 3.95 4.15 2d7oA12 SER 22 HB3 0.07 -0.05 0.18 -0.04 3.93 4.09 2d7oA12 HIS 23 H -0.15 0.64 0.03 -0.55 8.41 8.37 2d7oA12 HIS 23 HA 0.06 0.04 0.52 -0.75 4.63 4.49 2d7oA12 HIS 23 HB2 0.04 -0.01 0.28 -0.04 3.26 3.53 2d7oA12 HIS 23 HB3 0.04 0.09 -0.05 -0.04 3.20 3.22 2d7oA12 HIS 23 HD2 0.02 -0.01 -0.12 -0.04 6.97 6.82 2d7oA12 HIS 23 HE1 0.02 -0.05 -0.01 -0.04 7.75 7.66 2d7oA12 GLY 24 H 0.20 0.47 0.40 -0.55 8.43 8.96 2d7oA12 GLY 24 HA2 -0.02 0.00 0.35 -0.51 4.01 3.84 2d7oA12 GLY 24 HA3 -0.03 0.09 0.45 -0.51 4.01 4.02 2d7oA12 MET 25 H -0.02 0.26 0.19 -0.55 8.47 8.36 2d7oA12 MET 25 HA 0.06 0.14 0.97 -0.75 4.52 4.94 2d7oA12 MET 25 HB2 0.01 0.00 -0.01 -0.04 2.15 2.11 2d7oA12 MET 25 HB3 0.03 0.04 0.12 -0.04 2.03 2.18 2d7oA12 MET 25 HG2 0.05 -0.00 -0.02 -0.04 2.63 2.61 2d7oA12 MET 25 HG3 0.07 -0.09 -0.68 -0.04 2.56 1.82 2d7oA12 MET 25 HE3 0.01 -0.01 -0.06 -0.04 2.10 2.00 2d7oA12 VAL 26 H 0.05 0.46 0.20 -0.55 8.24 8.40 2d7oA12 VAL 26 HA 0.05 0.02 0.22 -0.75 4.13 3.67 2d7oA12 VAL 26 HB 0.04 -0.04 0.02 -0.04 2.12 2.10 2d7oA12 VAL 26 HG13 0.06 -0.00 -0.38 -0.04 0.97 0.60 2d7oA12 VAL 26 HG23 0.09 -0.03 -0.39 -0.04 0.95 0.57 2d7oA12 ASN 27 H 0.02 0.42 0.11 -0.55 8.53 8.54 2d7oA12 ASN 27 HA 0.01 0.05 0.31 -0.75 4.76 4.36 2d7oA12 ASN 27 HB2 0.00 0.09 0.23 -0.04 2.88 3.17 2d7oA12 ASN 27 HB3 0.01 -0.04 0.15 -0.04 2.79 2.86 2d7oA12 ASN 27 HD21 0.02 -0.01 0.01 -0.04 7.03 7.01 2d7oA12 ASN 27 HD22 0.02 0.03 -0.03 -0.04 7.74 7.73 2d7oA12 LYS 28 H -0.03 0.18 -0.13 -0.55 8.42 7.89 2d7oA12 LYS 28 HA -0.05 0.18 0.83 -0.75 4.32 4.53 2d7oA12 LYS 28 HB2 -0.06 0.14 0.05 -0.04 1.87 1.96 2d7oA12 LYS 28 HB3 -0.07 -0.05 -0.07 -0.04 1.79 1.57 2d7oA12 LYS 28 HG2 -0.02 0.13 -0.79 -0.04 1.46 0.74 2d7oA12 LYS 28 HG3 -0.01 -0.11 -0.21 -0.04 1.46 1.09 2d7oA12 LYS 28 HD2 -0.01 -0.07 -0.06 -0.04 1.69 1.51 2d7oA12 LYS 28 HD3 -0.03 -0.05 -0.03 -0.04 1.68 1.53 2d7oA12 LYS 28 HE2 -0.02 -0.09 0.04 -0.04 2.99 2.88 2d7oA12 LYS 28 HE3 -0.02 0.30 0.22 -0.04 2.99 3.44 2d7oA12 PRO 29 HA -0.17 0.15 0.10 -0.51 4.44 4.00 2d7oA12 PRO 29 HB2 -0.09 -0.03 -0.05 -0.04 2.28 2.06 2d7oA12 PRO 29 HB3 -0.07 0.03 -0.09 -0.04 2.02 1.85 2d7oA12 PRO 29 HG2 -0.07 -0.01 0.11 -0.04 2.03 2.02 2d7oA12 PRO 29 HG3 -0.05 0.04 0.03 -0.04 2.03 2.01 2d7oA12 PRO 29 HD2 -0.06 0.11 0.17 -0.04 3.68 3.86 2d7oA12 PRO 29 HD3 -0.05 0.17 0.06 -0.04 3.65 3.79 2d7oA12 ALA 30 H -0.61 0.80 0.45 -0.55 8.40 8.48 2d7oA12 ALA 30 HA -0.26 0.00 0.50 -0.75 4.34 3.82 2d7oA12 ALA 30 HB3 -0.95 0.05 0.19 -0.04 1.41 0.65 2d7oA12 THR 31 H -0.11 0.20 0.38 -0.55 8.28 8.21 2d7oA12 THR 31 HA -0.06 0.30 0.87 -0.75 4.39 4.74 2d7oA12 THR 31 HB -0.10 -0.01 0.07 -0.04 4.32 4.24 2d7oA12 THR 31 HG23 -0.09 -0.00 -0.02 -0.04 1.22 1.08 2d7oA12 PHE 32 H -0.34 0.58 0.40 -0.55 8.34 8.43 2d7oA12 PHE 32 HA -0.15 0.05 0.76 -0.75 4.62 4.53 2d7oA12 PHE 32 HB2 -0.19 0.05 -0.13 -0.04 3.15 2.84 2d7oA12 PHE 32 HB3 -0.11 -0.10 -0.32 -0.04 3.06 2.49 2d7oA12 PHE 32 HD2 -0.12 0.10 -0.30 -0.04 7.28 6.92 2d7oA12 PHE 32 HE2 0.04 -0.02 -0.24 -0.04 7.38 7.12 2d7oA12 PHE 32 HZ 0.04 -0.00 -0.18 -0.04 7.32 7.14 2d7oA12 THR 33 H -0.26 0.73 0.45 -0.55 8.28 8.65 2d7oA12 THR 33 HA -0.32 0.19 1.06 -0.75 4.39 4.56 2d7oA12 THR 33 HB -1.12 0.11 0.22 -0.04 4.32 3.49 2d7oA12 THR 33 HG23 -0.29 -0.04 -0.15 -0.04 1.22 0.70 2d7oA12 ILE 34 H -0.19 0.28 0.30 -0.55 8.25 8.10 2d7oA12 ILE 34 HA -0.03 0.18 1.07 -0.75 4.18 4.66 2d7oA12 ILE 34 HB -0.04 -0.05 0.17 -0.04 1.89 1.94 2d7oA12 ILE 34 HG12 0.28 0.02 -0.18 -0.04 1.49 1.56 2d7oA12 ILE 34 HG13 -0.18 -0.01 -0.32 -0.04 1.21 0.67 2d7oA12 ILE 34 HG23 0.07 0.02 -0.23 -0.04 0.93 0.75 2d7oA12 ILE 34 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.73 2d7oA12 VAL 35 H 0.05 0.82 0.32 -0.55 8.24 8.88 2d7oA12 VAL 35 HA 0.05 0.03 0.62 -0.75 4.13 4.08 2d7oA12 VAL 35 HB 0.12 -0.04 0.38 -0.04 2.12 2.54 2d7oA12 VAL 35 HG13 0.09 -0.03 -0.02 -0.04 0.97 0.98 2d7oA12 VAL 35 HG23 0.23 0.03 0.06 -0.04 0.95 1.23 2d7oA12 THR 36 H 0.01 0.28 0.34 -0.55 8.28 8.37 2d7oA12 THR 36 HA -0.04 0.19 0.84 -0.75 4.39 4.62 2d7oA12 THR 36 HB 0.03 0.03 0.04 -0.04 4.32 4.38 2d7oA12 THR 36 HG23 0.02 -0.01 -0.42 -0.04 1.22 0.78 2d7oA12 LYS 37 H 0.02 0.07 0.06 -0.55 8.42 8.01 2d7oA12 LYS 37 HA 0.01 0.04 0.49 -0.75 4.32 4.12 2d7oA12 LYS 37 HB2 0.02 0.06 0.11 -0.04 1.87 2.01 2d7oA12 LYS 37 HB3 0.02 0.24 0.30 -0.04 1.79 2.30 2d7oA12 LYS 37 HG2 0.03 -0.11 0.14 -0.04 1.46 1.48 2d7oA12 LYS 37 HG3 0.02 0.04 0.04 -0.04 1.46 1.52 2d7oA12 LYS 37 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 2d7oA12 LYS 37 HD3 0.02 0.05 0.04 -0.04 1.68 1.75 2d7oA12 LYS 37 HE2 0.04 0.11 0.12 -0.04 2.99 3.22 2d7oA12 LYS 37 HE3 0.06 -0.04 0.05 -0.04 2.99 3.01 2d7oA12 ASP 38 H 0.01 0.04 -0.03 -0.55 8.40 7.87 2d7oA12 ASP 38 HA 0.00 0.15 0.47 -0.75 4.63 4.50 2d7oA12 ASP 38 HB2 0.01 0.01 0.16 -0.04 2.71 2.85 2d7oA12 ASP 38 HB3 -0.00 0.10 0.00 -0.04 2.70 2.76 2d7oA12 ALA 39 H -0.11 0.14 -0.08 -0.55 8.40 7.81 2d7oA12 ALA 39 HA -0.29 -0.02 0.25 -0.75 4.34 3.53 2d7oA12 ALA 39 HB3 -0.53 0.00 -0.11 -0.04 1.41 0.74 2d7oA12 GLY 40 H 0.00 0.17 -0.82 -0.55 8.43 7.24 2d7oA12 GLY 40 HA2 0.04 0.04 0.30 -0.51 4.01 3.89 2d7oA12 GLY 40 HA3 0.07 0.09 0.59 -0.51 4.01 4.25 2d7oA12 GLU 41 H 0.15 0.41 0.26 -0.55 8.60 8.87 2d7oA12 GLU 41 HA 0.12 0.06 0.68 -0.75 4.29 4.40 2d7oA12 GLU 41 HB2 0.03 -0.01 0.05 -0.04 2.09 2.12 2d7oA12 GLU 41 HB3 0.05 0.05 -0.14 -0.04 1.99 1.90 2d7oA12 GLU 41 HG2 0.04 0.02 -0.06 -0.04 2.34 2.30 2d7oA12 GLU 41 HG3 0.03 -0.01 -0.04 -0.04 2.34 2.28 2d7oA12 GLY 42 H -0.00 0.17 0.07 -0.55 8.43 8.12 2d7oA12 GLY 42 HA2 -0.14 0.16 0.39 -0.51 4.01 3.91 2d7oA12 GLY 42 HA3 -0.51 0.00 0.37 -0.51 4.01 3.36 2d7oA12 GLY 43 H -0.56 0.12 0.05 -0.55 8.43 7.50 2d7oA12 GLY 43 HA2 -0.12 0.31 0.93 -0.51 4.01 4.62 2d7oA12 GLY 43 HA3 -0.17 0.01 0.38 -0.51 4.01 3.72 2d7oA12 LEU 44 H -0.14 0.09 -0.29 -0.55 8.37 7.48 2d7oA12 LEU 44 HA 0.02 0.13 0.46 -0.75 4.35 4.21 2d7oA12 LEU 44 HB2 0.12 -0.05 0.02 -0.04 1.64 1.69 2d7oA12 LEU 44 HB3 0.04 0.02 -0.06 -0.04 1.64 1.59 2d7oA12 LEU 44 HG 0.09 0.09 -0.03 -0.04 1.64 1.74 2d7oA12 LEU 44 HD13 0.26 0.01 -0.06 -0.04 0.93 1.10 2d7oA12 LEU 44 HD23 0.07 -0.01 -0.13 -0.04 0.89 0.78 2d7oA12 SER 45 H 0.03 0.50 0.30 -0.55 8.46 8.75 2d7oA12 SER 45 HA -0.00 0.19 0.91 -0.75 4.49 4.83 2d7oA12 SER 45 HB2 -0.04 -0.20 0.06 -0.04 3.95 3.74 2d7oA12 SER 45 HB3 -0.02 0.03 -0.03 -0.04 3.93 3.87 2d7oA12 LEU 46 H 0.02 0.23 0.14 -0.55 8.37 8.21 2d7oA12 LEU 46 HA 0.05 0.31 1.01 -0.75 4.35 4.98 2d7oA12 LEU 46 HB2 0.04 -0.00 0.05 -0.04 1.64 1.69 2d7oA12 LEU 46 HB3 0.08 0.01 -0.05 -0.04 1.64 1.64 2d7oA12 LEU 46 HG 0.06 -0.06 -0.53 -0.04 1.64 1.07 2d7oA12 LEU 46 HD13 0.04 -0.00 -0.12 -0.04 0.93 0.81 2d7oA12 LEU 46 HD23 0.15 0.01 -0.05 -0.04 0.89 0.96 2d7oA12 ALA 47 H 0.04 0.50 0.26 -0.55 8.40 8.66 2d7oA12 ALA 47 HA 0.02 0.09 0.57 -0.75 4.34 4.28 2d7oA12 ALA 47 HB3 0.01 0.03 -0.04 -0.04 1.41 1.37 2d7oA12 VAL 48 H 0.01 0.22 0.19 -0.55 8.24 8.11 2d7oA12 VAL 48 HA -0.02 0.36 1.05 -0.75 4.13 4.77 2d7oA12 VAL 48 HB -0.01 0.02 0.10 -0.04 2.12 2.18 2d7oA12 VAL 48 HG13 -0.01 -0.02 -0.24 -0.04 0.97 0.66 2d7oA12 VAL 48 HG23 -0.15 0.02 -0.33 -0.04 0.95 0.46 2d7oA12 GLU 49 H 0.00 0.60 0.24 -0.55 8.60 8.90 2d7oA12 GLU 49 HA -0.00 0.16 0.99 -0.75 4.29 4.68 2d7oA12 GLU 49 HB2 -0.01 0.02 0.19 -0.04 2.09 2.25 2d7oA12 GLU 49 HB3 -0.02 0.04 0.05 -0.04 1.99 2.02 2d7oA12 GLU 49 HG2 0.01 -0.03 -0.39 -0.04 2.34 1.89 2d7oA12 GLU 49 HG3 0.00 -0.01 -0.07 -0.04 2.34 2.23 2d7oA12 GLY 50 H -0.04 0.21 0.03 -0.55 8.43 8.08 2d7oA12 GLY 50 HA2 -0.19 0.27 0.71 -0.51 4.01 4.28 2d7oA12 GLY 50 HA3 -0.49 0.04 0.31 -0.51 4.01 3.35 2d7oA12 PRO 51 HA -0.10 0.09 0.38 -0.51 4.44 4.30 2d7oA12 PRO 51 HB2 -0.08 0.01 -0.00 -0.04 2.28 2.17 2d7oA12 PRO 51 HB3 -0.11 0.02 0.07 -0.04 2.02 1.96 2d7oA12 PRO 51 HG2 -0.31 0.08 -0.25 -0.04 2.03 1.50 2d7oA12 PRO 51 HG3 -0.23 0.07 -0.21 -0.04 2.03 1.61 2d7oA12 PRO 51 HD2 -1.14 0.09 -0.02 -0.04 3.68 2.56 2d7oA12 PRO 51 HD3 -0.38 0.19 0.03 -0.04 3.65 3.45 2d7oA12 SER 52 H -0.11 0.05 -0.89 -0.55 8.46 6.96 2d7oA12 SER 52 HA 0.03 0.09 0.39 -0.75 4.49 4.25 2d7oA12 SER 52 HB2 0.06 0.18 -0.41 -0.04 3.95 3.74 2d7oA12 SER 52 HB3 0.19 -0.22 -0.14 -0.04 3.93 3.72 2d7oA12 LYS 53 H 0.05 0.17 0.06 -0.55 8.42 8.15 2d7oA12 LYS 53 HA 0.07 0.10 0.54 -0.75 4.32 4.27 2d7oA12 LYS 53 HB2 0.03 -0.00 0.13 -0.04 1.87 1.99 2d7oA12 LYS 53 HB3 0.04 -0.00 0.16 -0.04 1.79 1.94 2d7oA12 LYS 53 HG2 0.04 0.02 -0.15 -0.04 1.46 1.33 2d7oA12 LYS 53 HG3 0.03 0.06 0.05 -0.04 1.46 1.56 2d7oA12 LYS 53 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 2d7oA12 LYS 53 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 2d7oA12 LYS 53 HE2 0.03 -0.00 -0.05 -0.04 2.99 2.92 2d7oA12 LYS 53 HE3 0.02 0.00 -0.00 -0.04 2.99 2.97 2d7oA12 ALA 54 H 0.11 0.20 0.17 -0.55 8.40 8.33 2d7oA12 ALA 54 HA 0.08 0.22 0.71 -0.75 4.34 4.59 2d7oA12 ALA 54 HB3 0.05 -0.03 -0.30 -0.04 1.41 1.09 2d7oA12 GLU 55 H 0.06 0.23 0.15 -0.55 8.60 8.49 2d7oA12 GLU 55 HA 0.05 0.04 0.44 -0.75 4.29 4.07 2d7oA12 GLU 55 HB2 0.04 -0.02 0.15 -0.04 2.09 2.22 2d7oA12 GLU 55 HB3 0.03 0.05 -0.04 -0.04 1.99 1.99 2d7oA12 GLU 55 HG2 0.03 0.02 0.02 -0.04 2.34 2.36 2d7oA12 GLU 55 HG3 0.03 0.02 0.02 -0.04 2.34 2.37 2d7oA12 ILE 56 H 0.05 0.15 0.20 -0.55 8.25 8.11 2d7oA12 ILE 56 HA 0.12 0.22 0.91 -0.75 4.18 4.66 2d7oA12 ILE 56 HB 0.06 0.01 0.05 -0.04 1.89 1.97 2d7oA12 ILE 56 HG12 0.11 -0.02 -0.21 -0.04 1.49 1.32 2d7oA12 ILE 56 HG13 0.07 0.12 -0.14 -0.04 1.21 1.22 2d7oA12 ILE 56 HG23 0.14 0.03 -0.15 -0.04 0.93 0.92 2d7oA12 ILE 56 HD13 0.04 -0.01 -0.18 -0.04 0.88 0.69 2d7oA12 THR 57 H 0.04 0.39 0.22 -0.55 8.28 8.38 2d7oA12 THR 57 HA 0.00 0.17 0.68 -0.75 4.39 4.49 2d7oA12 THR 57 HB -0.03 -0.08 0.10 -0.04 4.32 4.27 2d7oA12 THR 57 HG23 -0.01 0.01 -0.03 -0.04 1.22 1.15 2d7oA12 CYS 58 H -0.02 0.18 0.09 -0.55 8.50 8.20 2d7oA12 CYS 58 HA -0.05 0.11 0.62 -0.75 4.58 4.50 2d7oA12 CYS 58 HB2 -0.02 -0.01 -0.03 -0.04 2.97 2.87 2d7oA12 CYS 58 HB3 -0.01 0.14 -0.18 -0.04 2.97 2.88 2d7oA12 LYS 59 H -0.08 0.50 0.25 -0.55 8.42 8.54 2d7oA12 LYS 59 HA -0.04 0.18 1.02 -0.75 4.32 4.73 2d7oA12 LYS 59 HB2 -0.08 0.14 0.16 -0.04 1.87 2.05 2d7oA12 LYS 59 HB3 -0.06 -0.01 -0.05 -0.04 1.79 1.63 2d7oA12 LYS 59 HG2 -0.04 0.03 0.04 -0.04 1.46 1.44 2d7oA12 LYS 59 HG3 -0.05 -0.02 -0.18 -0.04 1.46 1.17 2d7oA12 LYS 59 HD2 -0.07 -0.01 -0.10 -0.04 1.69 1.46 2d7oA12 LYS 59 HD3 -0.06 -0.01 -0.05 -0.04 1.68 1.52 2d7oA12 LYS 59 HE2 -0.04 0.00 -0.05 -0.04 2.99 2.86 2d7oA12 LYS 59 HE3 -0.05 0.00 -0.06 -0.04 2.99 2.85 2d7oA12 ASP 60 H -0.03 0.22 0.16 -0.55 8.40 8.21 2d7oA12 ASP 60 HA -0.03 0.11 0.91 -0.75 4.63 4.87 2d7oA12 ASP 60 HB2 -0.02 0.04 0.08 -0.04 2.71 2.78 2d7oA12 ASP 60 HB3 -0.01 0.05 0.11 -0.04 2.70 2.80 2d7oA12 ASN 61 H -0.03 0.22 0.28 -0.55 8.53 8.46 2d7oA12 ASN 61 HA -0.02 0.23 0.69 -0.75 4.76 4.90 2d7oA12 ASN 61 HB2 -0.02 -0.10 0.13 -0.04 2.88 2.84 2d7oA12 ASN 61 HB3 -0.02 0.05 0.02 -0.04 2.79 2.80 2d7oA12 ASN 61 HD21 -0.06 0.01 -0.12 -0.04 7.03 6.82 2d7oA12 ASN 61 HD22 -0.04 0.08 -0.06 -0.04 7.74 7.68 2d7oA12 LYS 62 H -0.01 0.06 0.14 -0.55 8.42 8.06 2d7oA12 LYS 62 HA -0.00 0.05 0.32 -0.75 4.32 3.93 2d7oA12 LYS 62 HB2 -0.01 -0.03 -0.32 -0.04 1.87 1.47 2d7oA12 LYS 62 HB3 -0.00 0.18 0.15 -0.04 1.79 2.08 2d7oA12 LYS 62 HG2 -0.00 0.01 0.04 -0.04 1.46 1.47 2d7oA12 LYS 62 HG3 -0.00 0.02 0.16 -0.04 1.46 1.60 2d7oA12 LYS 62 HD2 0.00 -0.02 0.05 -0.04 1.69 1.69 2d7oA12 LYS 62 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 2d7oA12 LYS 62 HE2 0.00 0.01 0.02 -0.04 2.99 2.97 2d7oA12 LYS 62 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 2d7oA12 ASP 63 H -0.01 -0.25 -0.26 -0.55 8.40 7.34 2d7oA12 ASP 63 HA 0.00 0.29 0.91 -0.75 4.63 5.08 2d7oA12 ASP 63 HB2 -0.00 0.13 -0.16 -0.04 2.71 2.63 2d7oA12 ASP 63 HB3 -0.00 -0.08 -0.12 -0.04 2.70 2.46 2d7oA12 GLY 64 H -0.00 -0.30 0.17 -0.55 8.43 7.76 2d7oA12 GLY 64 HA2 0.01 0.14 0.26 -0.51 4.01 3.91 2d7oA12 GLY 64 HA3 0.01 0.24 0.89 -0.51 4.01 4.65 2d7oA12 THR 65 H -0.01 -0.09 0.27 -0.55 8.28 7.90 2d7oA12 THR 65 HA -0.01 0.08 0.69 -0.75 4.39 4.40 2d7oA12 THR 65 HB -0.05 -0.07 0.15 -0.04 4.32 4.31 2d7oA12 THR 65 HG23 0.02 -0.00 -0.16 -0.04 1.22 1.03 2d7oA12 CYS 66 H -0.07 0.27 0.27 -0.55 8.50 8.42 2d7oA12 CYS 66 HA -0.06 0.12 0.90 -0.75 4.58 4.78 2d7oA12 CYS 66 HB2 -0.04 -0.00 0.06 -0.04 2.97 2.95 2d7oA12 CYS 66 HB3 -0.07 0.05 -0.04 -0.04 2.97 2.88 2d7oA12 THR 67 H -0.11 0.33 0.19 -0.55 8.28 8.14 2d7oA12 THR 67 HA -0.28 0.25 0.95 -0.75 4.39 4.55 2d7oA12 THR 67 HB -0.11 -0.05 0.13 -0.04 4.32 4.25 2d7oA12 THR 67 HG23 -0.16 0.03 -0.09 -0.04 1.22 0.96 2d7oA12 VAL 68 H -0.65 0.47 0.32 -0.55 8.24 7.82 2d7oA12 VAL 68 HA -0.20 0.13 0.78 -0.75 4.13 4.09 2d7oA12 VAL 68 HB -1.13 -0.01 -0.06 -0.04 2.12 0.88 2d7oA12 VAL 68 HG13 0.10 0.06 -0.11 -0.04 0.97 0.98 2d7oA12 VAL 68 HG23 -0.16 0.01 -0.28 -0.04 0.95 0.48 2d7oA12 SER 69 H -0.05 0.15 0.07 -0.55 8.46 8.08 2d7oA12 SER 69 HA 0.01 0.44 0.63 -0.75 4.49 4.81 2d7oA12 SER 69 HB2 -0.05 -0.05 -0.08 -0.04 3.95 3.73 2d7oA12 SER 69 HB3 -0.09 0.06 -0.31 -0.04 3.93 3.55 2d7oA12 TYR 70 H -0.15 0.45 0.09 -0.55 8.29 8.13 2d7oA12 TYR 70 HA 0.00 0.49 1.03 -0.75 4.56 5.34 2d7oA12 TYR 70 HB2 -0.03 0.04 -0.24 -0.04 3.06 2.79 2d7oA12 TYR 70 HB3 0.06 -0.06 -0.18 -0.04 2.98 2.77 2d7oA12 TYR 70 HD2 -0.09 -0.03 -0.34 -0.04 7.15 6.65 2d7oA12 TYR 70 HE2 -0.37 0.02 -0.14 -0.04 6.85 6.32 2d7oA12 LEU 71 H 0.09 0.40 0.07 -0.55 8.37 8.38 2d7oA12 LEU 71 HA -0.08 0.31 0.77 -0.75 4.35 4.59 2d7oA12 LEU 71 HB2 -0.03 -0.02 -0.15 -0.04 1.64 1.39 2d7oA12 LEU 71 HB3 0.02 -0.03 0.13 -0.04 1.64 1.71 2d7oA12 LEU 71 HG 0.01 0.09 -0.29 -0.04 1.64 1.42 2d7oA12 LEU 71 HD13 -0.02 -0.01 -0.32 -0.04 0.93 0.54 2d7oA12 LEU 71 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.79 2d7oA12 PRO 72 HA 0.04 0.04 0.32 -0.51 4.44 4.32 2d7oA12 PRO 72 HB2 0.09 0.03 -0.16 -0.04 2.28 2.19 2d7oA12 PRO 72 HB3 -0.73 0.06 -0.03 -0.04 2.02 1.28 2d7oA12 PRO 72 HG2 -0.00 -0.10 -0.02 -0.04 2.03 1.87 2d7oA12 PRO 72 HG3 -0.03 0.08 -0.07 -0.04 2.03 1.97 2d7oA12 PRO 72 HD2 -0.10 0.27 0.32 -0.04 3.68 4.13 2d7oA12 PRO 72 HD3 -0.05 0.22 0.03 -0.04 3.65 3.81 2d7oA12 THR 73 H 0.20 0.09 0.05 -0.55 8.28 8.07 2d7oA12 THR 73 HA 0.07 0.20 0.87 -0.75 4.39 4.77 2d7oA12 THR 73 HB 0.09 -0.02 -0.05 -0.04 4.32 4.30 2d7oA12 THR 73 HG23 0.04 0.00 0.05 -0.04 1.22 1.28 2d7oA12 ALA 74 H 0.24 -0.00 0.01 -0.55 8.40 8.10 2d7oA12 ALA 74 HA 0.08 0.20 0.73 -0.75 4.34 4.60 2d7oA12 ALA 74 HB3 0.05 0.00 -0.14 -0.04 1.41 1.27 2d7oA12 PRO 75 HA 0.17 0.02 0.20 -0.51 4.44 4.31 2d7oA12 PRO 75 HB2 0.06 0.10 0.04 -0.04 2.28 2.43 2d7oA12 PRO 75 HB3 0.07 -0.14 -0.29 -0.04 2.02 1.63 2d7oA12 PRO 75 HG2 0.04 0.06 0.09 -0.04 2.03 2.17 2d7oA12 PRO 75 HG3 0.04 0.02 0.07 -0.04 2.03 2.12 2d7oA12 PRO 75 HD2 0.05 0.11 0.17 -0.04 3.68 3.97 2d7oA12 PRO 75 HD3 0.06 0.12 0.05 -0.04 3.65 3.84 2d7oA12 GLY 76 H 0.15 0.34 0.38 -0.55 8.43 8.76 2d7oA12 GLY 76 HA2 0.01 0.01 0.35 -0.51 4.01 3.87 2d7oA12 GLY 76 HA3 -0.08 0.12 0.59 -0.51 4.01 4.13 2d7oA12 ASP 77 H -0.06 0.13 0.15 -0.55 8.40 8.07 2d7oA12 ASP 77 HA 0.06 0.33 0.77 -0.75 4.63 5.04 2d7oA12 ASP 77 HB2 -0.00 0.05 -0.04 -0.04 2.71 2.68 2d7oA12 ASP 77 HB3 0.01 -0.01 0.03 -0.04 2.70 2.70 2d7oA12 TYR 78 H 0.21 0.82 0.40 -0.55 8.29 9.17 2d7oA12 TYR 78 HA -0.06 0.06 0.64 -0.75 4.56 4.46 2d7oA12 TYR 78 HB2 -0.10 0.10 0.12 -0.04 3.06 3.14 2d7oA12 TYR 78 HB3 -0.26 -0.06 -0.12 -0.04 2.98 2.50 2d7oA12 TYR 78 HD2 -0.07 0.08 -0.08 -0.04 7.15 7.04 2d7oA12 TYR 78 HE2 0.02 0.14 -0.02 -0.04 6.85 6.95 2d7oA12 SER 79 H 0.00 0.26 0.02 -0.55 8.46 8.20 2d7oA12 SER 79 HA 0.02 0.24 0.71 -0.75 4.49 4.70 2d7oA12 SER 79 HB2 -0.01 0.06 0.32 -0.04 3.95 4.27 2d7oA12 SER 79 HB3 -0.00 -0.05 -0.02 -0.04 3.93 3.81 2d7oA12 ILE 80 H 0.02 0.63 0.05 -0.55 8.25 8.41 2d7oA12 ILE 80 HA -0.03 0.20 0.79 -0.75 4.18 4.39 2d7oA12 ILE 80 HB 0.07 -0.05 0.26 -0.04 1.89 2.13 2d7oA12 ILE 80 HG12 -0.26 -0.03 -0.11 -0.04 1.49 1.06 2d7oA12 ILE 80 HG13 -0.16 -0.05 -0.16 -0.04 1.21 0.80 2d7oA12 ILE 80 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.76 2d7oA12 ILE 80 HD13 -0.23 0.03 -0.07 -0.04 0.88 0.58 2d7oA12 ILE 81 H 0.01 0.60 0.33 -0.55 8.25 8.65 2d7oA12 ILE 81 HA 0.00 -0.03 0.56 -0.75 4.18 3.96 2d7oA12 ILE 81 HB 0.01 -0.01 0.07 -0.04 1.89 1.92 2d7oA12 ILE 81 HG12 0.08 0.01 -0.07 -0.04 1.49 1.47 2d7oA12 ILE 81 HG13 0.02 0.02 -0.13 -0.04 1.21 1.08 2d7oA12 ILE 81 HG23 -0.06 -0.01 -0.19 -0.04 0.93 0.63 2d7oA12 ILE 81 HD13 0.03 -0.00 -0.10 -0.04 0.88 0.77 2d7oA12 VAL 82 H -0.06 0.13 0.14 -0.55 8.24 7.91 2d7oA12 VAL 82 HA 0.02 0.47 1.03 -0.75 4.13 4.89 2d7oA12 VAL 82 HB 0.13 -0.08 0.15 -0.04 2.12 2.28 2d7oA12 VAL 82 HG13 0.12 0.01 -0.09 -0.04 0.97 0.96 2d7oA12 VAL 82 HG23 0.18 -0.02 -0.35 -0.04 0.95 0.72 2d7oA12 ARG 83 H -0.06 0.27 0.14 -0.55 8.46 8.26 2d7oA12 ARG 83 HA -0.11 0.26 1.08 -0.75 4.34 4.82 2d7oA12 ARG 83 HB2 -0.10 -0.04 -0.02 -0.04 1.90 1.71 2d7oA12 ARG 83 HB3 -0.09 -0.10 0.01 -0.04 1.80 1.58 2d7oA12 ARG 83 HG2 -0.85 0.03 -0.30 -0.04 1.67 0.51 2d7oA12 ARG 83 HG3 -0.42 -0.09 -0.29 -0.04 1.67 0.83 2d7oA12 ARG 83 HD2 -0.09 -0.01 -0.14 -0.04 3.22 2.93 2d7oA12 ARG 83 HD3 -0.07 0.01 -0.24 -0.04 3.22 2.88 2d7oA12 PHE 84 H 0.08 0.66 0.19 -0.55 8.34 8.72 2d7oA12 PHE 84 HA -0.02 0.04 0.62 -0.75 4.62 4.51 2d7oA12 PHE 84 HB2 -0.02 0.05 -0.26 -0.04 3.15 2.88 2d7oA12 PHE 84 HB3 -0.02 0.05 -0.03 -0.04 3.06 3.02 2d7oA12 PHE 84 HD2 -0.00 0.02 -0.17 -0.04 7.28 7.09 2d7oA12 PHE 84 HE2 0.00 0.04 -0.24 -0.04 7.38 7.14 2d7oA12 PHE 84 HZ 0.01 0.30 -0.29 -0.04 7.32 7.30 2d7oA12 ASP 85 H -0.33 0.21 -0.18 -0.55 8.40 7.54 2d7oA12 ASP 85 HA -0.22 0.04 0.30 -0.75 4.63 3.99 2d7oA12 ASP 85 HB2 -0.10 0.27 -0.16 -0.04 2.71 2.68 2d7oA12 ASP 85 HB3 -0.10 0.07 0.20 -0.04 2.70 2.83 2d7oA12 ASP 86 H -0.07 0.03 -0.22 -0.55 8.40 7.60 2d7oA12 ASP 86 HA -0.01 -0.01 0.20 -0.75 4.63 4.05 2d7oA12 ASP 86 HB2 -0.00 0.20 0.34 -0.04 2.71 3.21 2d7oA12 ASP 86 HB3 0.00 -0.03 0.12 -0.04 2.70 2.75 2d7oA12 LYS 87 H 0.02 -0.11 -0.25 -0.55 8.42 7.52 2d7oA12 LYS 87 HA 0.08 0.16 0.69 -0.75 4.32 4.51 2d7oA12 LYS 87 HB2 0.08 0.02 0.03 -0.04 1.87 1.95 2d7oA12 LYS 87 HB3 0.08 0.15 -0.35 -0.04 1.79 1.63 2d7oA12 LYS 87 HG2 0.17 -0.25 0.00 -0.04 1.46 1.34 2d7oA12 LYS 87 HG3 0.09 0.04 -0.45 -0.04 1.46 1.09 2d7oA12 LYS 87 HD2 0.20 0.08 -0.06 -0.04 1.69 1.86 2d7oA12 LYS 87 HD3 0.27 -0.11 -0.10 -0.04 1.68 1.70 2d7oA12 LYS 87 HE2 0.06 0.01 -0.11 -0.04 2.99 2.91 2d7oA12 LYS 87 HE3 0.08 0.01 -0.05 -0.04 2.99 2.99 2d7oA12 HIS 88 H 0.16 0.20 0.11 -0.55 8.41 8.34 2d7oA12 HIS 88 HA 0.01 0.07 0.78 -0.75 4.63 4.73 2d7oA12 HIS 88 HB2 -0.01 -0.03 0.13 -0.04 3.26 3.31 2d7oA12 HIS 88 HB3 -0.04 0.17 -0.02 -0.04 3.20 3.27 2d7oA12 HIS 88 HD2 -0.01 -0.03 -0.16 -0.04 6.97 6.74 2d7oA12 HIS 88 HE1 -0.03 -0.03 -0.11 -0.04 7.75 7.53 2d7oA12 ILE 89 H -0.03 0.31 0.28 -0.55 8.25 8.26 2d7oA12 ILE 89 HA -0.02 0.12 0.52 -0.75 4.18 4.05 2d7oA12 ILE 89 HB -0.03 0.11 -0.01 -0.04 1.89 1.91 2d7oA12 ILE 89 HG12 -0.01 0.32 0.20 -0.04 1.49 1.97 2d7oA12 ILE 89 HG13 -0.08 -0.23 -0.19 -0.04 1.21 0.67 2d7oA12 ILE 89 HG23 0.00 -0.03 -0.08 -0.04 0.93 0.78 2d7oA12 ILE 89 HD13 0.28 -0.02 -0.16 -0.04 0.88 0.94 2d7oA12 PRO 90 HA -0.00 0.09 0.47 -0.51 4.44 4.49 2d7oA12 PRO 90 HB2 0.09 0.02 0.25 -0.04 2.28 2.60 2d7oA12 PRO 90 HB3 0.06 0.03 0.18 -0.04 2.02 2.24 2d7oA12 PRO 90 HG2 0.04 0.10 0.26 -0.04 2.03 2.39 2d7oA12 PRO 90 HG3 0.10 0.00 0.19 -0.04 2.03 2.28 2d7oA12 PRO 90 HD2 -0.13 0.13 0.26 -0.04 3.68 3.90 2d7oA12 PRO 90 HD3 -0.03 0.15 0.26 -0.04 3.65 3.99 2d7oA12 GLY 91 H -0.13 0.39 0.38 -0.55 8.43 8.53 2d7oA12 GLY 91 HA2 -0.13 0.01 0.31 -0.51 4.01 3.69 2d7oA12 GLY 91 HA3 -0.08 0.10 0.64 -0.51 4.01 4.16 2d7oA12 SER 92 H -0.34 0.35 0.16 -0.55 8.46 8.09 2d7oA12 SER 92 HA -0.80 0.09 0.65 -0.75 4.49 3.67 2d7oA12 SER 92 HB2 -0.28 0.05 0.14 -0.04 3.95 3.82 2d7oA12 SER 92 HB3 -0.19 0.05 0.17 -0.04 3.93 3.93 2d7oA12 PRO 93 HA -0.08 0.22 0.33 -0.51 4.44 4.40 2d7oA12 PRO 93 HB2 -0.01 -0.02 -0.31 -0.04 2.28 1.90 2d7oA12 PRO 93 HB3 0.02 -0.03 -0.26 -0.04 2.02 1.72 2d7oA12 PRO 93 HG2 -0.03 0.05 0.03 -0.04 2.03 2.04 2d7oA12 PRO 93 HG3 0.01 0.02 0.00 -0.04 2.03 2.03 2d7oA12 PRO 93 HD2 -0.06 0.13 0.27 -0.04 3.68 3.98 2d7oA12 PRO 93 HD3 0.08 0.04 0.16 -0.04 3.65 3.89 2d7oA12 PHE 94 H 0.03 0.38 0.26 -0.55 8.34 8.46 2d7oA12 PHE 94 HA -0.00 0.21 0.71 -0.75 4.62 4.78 2d7oA12 PHE 94 HB2 -0.10 -0.09 0.22 -0.04 3.15 3.13 2d7oA12 PHE 94 HB3 -0.05 0.08 -0.01 -0.04 3.06 3.04 2d7oA12 PHE 94 HD2 -0.03 0.01 0.06 -0.04 7.28 7.28 2d7oA12 PHE 94 HE2 0.02 -0.03 0.00 -0.04 7.38 7.33 2d7oA12 PHE 94 HZ 0.03 -0.12 -0.06 -0.04 7.32 7.14 2d7oA12 THR 95 H 0.08 0.19 0.24 -0.55 8.28 8.24 2d7oA12 THR 95 HA 0.05 0.28 0.61 -0.75 4.39 4.57 2d7oA12 THR 95 HB 0.05 -0.03 0.22 -0.04 4.32 4.52 2d7oA12 THR 95 HG23 0.03 -0.00 -0.14 -0.04 1.22 1.07 2d7oA12 ALA 96 H 0.09 0.62 0.43 -0.55 8.40 9.00 2d7oA12 ALA 96 HA 0.10 0.35 0.75 -0.75 4.34 4.78 2d7oA12 ALA 96 HB3 0.10 0.02 0.02 -0.04 1.41 1.51 2d7oA12 LYS 97 H 0.13 0.44 0.13 -0.55 8.42 8.56 2d7oA12 LYS 97 HA 0.12 0.08 0.73 -0.75 4.32 4.50 2d7oA12 LYS 97 HB2 0.09 0.10 0.16 -0.04 1.87 2.18 2d7oA12 LYS 97 HB3 0.11 -0.05 0.21 -0.04 1.79 2.02 2d7oA12 LYS 97 HG2 0.07 -0.01 -0.11 -0.04 1.46 1.37 2d7oA12 LYS 97 HG3 0.05 -0.01 -0.03 -0.04 1.46 1.43 2d7oA12 LYS 97 HD2 0.04 0.03 0.01 -0.04 1.69 1.72 2d7oA12 LYS 97 HD3 0.04 -0.03 -0.04 -0.04 1.68 1.61 2d7oA12 LYS 97 HE2 0.03 -0.00 -0.03 -0.04 2.99 2.94 2d7oA12 LYS 97 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2d7oA12 ILE 98 H 0.18 0.52 0.26 -0.55 8.25 8.66 2d7oA12 ILE 98 HA 0.14 0.28 0.84 -0.75 4.18 4.68 2d7oA12 ILE 98 HB 0.38 -0.07 0.17 -0.04 1.89 2.33 2d7oA12 ILE 98 HG12 0.29 0.05 -0.41 -0.04 1.49 1.38 2d7oA12 ILE 98 HG13 0.01 -0.04 -0.15 -0.04 1.21 0.99 2d7oA12 ILE 98 HG23 0.14 -0.00 -0.49 -0.04 0.93 0.53 2d7oA12 ILE 98 HD13 0.10 0.03 -0.29 -0.04 0.88 0.68 2d7oA12 THR 99 H 0.09 0.61 0.33 -0.55 8.28 8.76 2d7oA12 THR 99 HA 0.06 0.15 0.88 -0.75 4.39 4.72 2d7oA12 THR 99 HB 0.04 -0.01 -0.01 -0.04 4.32 4.31 2d7oA12 THR 99 HG23 0.04 0.02 -0.07 -0.04 1.22 1.17 2d7oA12 GLY 100 H 0.04 0.24 0.14 -0.55 8.43 8.31 2d7oA12 GLY 100 HA2 0.04 0.12 1.00 -0.51 4.01 4.66 2d7oA12 GLY 100 HA3 0.04 0.07 0.29 -0.51 4.01 3.90 2d7oA12 ASP 101 H 0.03 0.20 0.13 -0.55 8.40 8.21 2d7oA12 ASP 101 HA 0.02 0.11 0.53 -0.75 4.63 4.53 2d7oA12 ASP 101 HB2 0.02 -0.00 0.08 -0.04 2.71 2.77 2d7oA12 ASP 101 HB3 0.02 0.04 0.08 -0.04 2.70 2.79 2d7oA12 ASP 102 H 0.02 0.18 0.00 -0.55 8.40 8.05 2d7oA12 ASP 102 HA 0.02 0.08 0.35 -0.75 4.63 4.32 2d7oA12 ASP 102 HB2 0.01 0.22 -0.26 -0.04 2.71 2.65 2d7oA12 ASP 102 HB3 0.01 0.03 -0.18 -0.04 2.70 2.51 2d7oA12 SER 103 H 0.01 0.04 0.14 -0.55 8.46 8.11 2d7oA12 SER 103 HA 0.02 0.31 0.92 -0.75 4.49 4.99 2d7oA12 SER 103 HB2 0.02 0.07 -0.01 -0.04 3.95 3.98 2d7oA12 SER 103 HB3 0.02 -0.09 0.12 -0.04 3.93 3.93 2d7oA12 MET 104 H 0.01 0.01 0.15 -0.55 8.47 8.10 2d7oA12 MET 104 HA 0.01 0.01 0.34 -0.75 4.52 4.13 2d7oA12 MET 104 HB2 0.01 0.05 0.19 -0.04 2.15 2.36 2d7oA12 MET 104 HB3 0.01 -0.02 0.06 -0.04 2.03 2.03 2d7oA12 MET 104 HG2 0.01 -0.00 -0.18 -0.04 2.63 2.41 2d7oA12 MET 104 HG3 0.01 -0.21 -1.02 -0.04 2.56 1.30 2d7oA12 MET 104 HE3 0.01 -0.01 -0.12 -0.04 2.10 1.94 2d7oA12 ARG 105 H 0.01 -0.07 -0.66 -0.55 8.46 7.19 2d7oA12 ARG 105 HA 0.01 0.23 0.83 -0.75 4.34 4.66 2d7oA12 ARG 105 HB2 0.02 -0.04 -0.00 -0.04 1.90 1.83 2d7oA12 ARG 105 HB3 0.01 -0.06 0.19 -0.04 1.80 1.91 2d7oA12 ARG 105 HG2 0.01 0.02 0.05 -0.04 1.67 1.70 2d7oA12 ARG 105 HG3 0.01 0.25 -0.05 -0.04 1.67 1.84 2d7oA12 ARG 105 HD2 0.01 -0.00 0.02 -0.04 3.22 3.21 2d7oA12 ARG 105 HD3 0.02 -0.02 0.04 -0.04 3.22 3.22 2d7oA12 SER 106 H 0.01 0.10 -0.23 -0.55 8.46 7.79 2d7oA12 SER 106 HA 0.01 0.20 0.91 -0.75 4.49 4.85 2d7oA12 SER 106 HB2 0.01 -0.07 0.13 -0.04 3.95 3.98 2d7oA12 SER 106 HB3 0.01 0.04 0.08 -0.04 3.93 4.02 2d7oA12 GLY 107 H 0.01 0.22 -0.17 -0.55 8.43 7.93 2d7oA12 GLY 107 HA2 0.01 0.05 0.28 -0.51 4.01 3.84 2d7oA12 GLY 107 HA3 0.01 0.13 0.61 -0.51 4.01 4.24 2d7oA12 PRO 108 HA 0.01 0.11 0.40 -0.51 4.44 4.44 2d7oA12 PRO 108 HB2 0.00 0.02 0.15 -0.04 2.28 2.41 2d7oA12 PRO 108 HB3 0.01 0.05 0.10 -0.04 2.02 2.13 2d7oA12 PRO 108 HG2 0.00 0.03 0.13 -0.04 2.03 2.15 2d7oA12 PRO 108 HG3 0.00 0.05 0.09 -0.04 2.03 2.14 2d7oA12 PRO 108 HD2 0.00 0.11 0.12 -0.04 3.68 3.88 2d7oA12 PRO 108 HD3 0.01 0.09 0.14 -0.04 3.65 3.85 2d7oA12 SER 109 H 0.00 0.41 0.25 -0.55 8.46 8.58 2d7oA12 SER 109 HA 0.00 0.10 0.87 -0.75 4.49 4.72 2d7oA12 SER 109 HB2 0.00 0.09 0.11 -0.04 3.95 4.11 2d7oA12 SER 109 HB3 0.00 -0.09 -0.06 -0.04 3.93 3.74 2d7oA12 SER 110 H 0.00 0.18 0.08 -0.55 8.46 8.18 2d7oA12 SER 110 HA 0.00 0.07 0.35 -0.75 4.49 4.16 2d7oA12 SER 110 HB2 0.00 -0.06 0.13 -0.04 3.95 3.98 2d7oA12 SER 110 HB3 0.00 0.04 0.00 -0.04 3.93 3.93 2d7oA12 GLY 111 H 0.00 0.04 -0.14 -0.55 8.43 7.79 2d7oA12 GLY 111 HA2 0.00 0.16 0.12 -0.51 4.01 3.78 2d7oA12 GLY 111 HA3 0.00 0.11 0.22 -0.51 4.01 3.83