============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 25 1.000 -5.932 -14.664 -4.479 -99.200 -91.000 PHE 32 1.000 0.961 -0.263 -2.220 -99.200 -91.000 TYR 70 0.840 0.263 -6.391 0.335 -99.200 -91.000 PHE 73 1.000 5.039 -14.505 5.718 -99.200 -91.000 TYR 78 0.840 -2.971 -9.365 5.974 -99.200 -91.000 TYR 84 0.840 4.944 12.437 0.413 -99.200 -91.000 HIS 88 0.900 -1.995 7.307 8.710 -99.200 -91.000 PHE 94 1.000 -5.816 3.442 0.342 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dicA7 GLY 1 HA2 0.00 0.00 0.10 -0.51 4.01 3.60 2dicA7 GLY 1 HA3 0.00 -0.04 0.17 -0.51 4.01 3.63 2dicA7 SER 2 H 0.00 0.15 0.03 -0.55 8.46 8.10 2dicA7 SER 2 HA 0.00 -0.07 0.36 -0.75 4.49 4.03 2dicA7 SER 2 HB2 0.00 0.03 -0.08 -0.04 3.95 3.86 2dicA7 SER 2 HB3 0.00 -0.02 0.08 -0.04 3.93 3.96 2dicA7 SER 3 H 0.00 0.06 0.25 -0.55 8.46 8.22 2dicA7 SER 3 HA 0.00 0.13 0.60 -0.75 4.49 4.47 2dicA7 SER 3 HB2 0.00 0.09 0.13 -0.04 3.95 4.14 2dicA7 SER 3 HB3 0.00 -0.13 0.17 -0.04 3.93 3.93 2dicA7 GLY 4 H 0.00 -0.01 0.03 -0.55 8.43 7.90 2dicA7 GLY 4 HA2 0.00 0.17 0.61 -0.51 4.01 4.29 2dicA7 GLY 4 HA3 0.00 -0.06 0.38 -0.51 4.01 3.83 2dicA7 SER 5 H 0.00 0.07 0.13 -0.55 8.46 8.11 2dicA7 SER 5 HA 0.00 0.15 0.62 -0.75 4.49 4.51 2dicA7 SER 5 HB2 0.00 -0.02 0.12 -0.04 3.95 4.00 2dicA7 SER 5 HB3 0.00 0.03 0.01 -0.04 3.93 3.94 2dicA7 SER 6 H 0.00 0.24 0.08 -0.55 8.46 8.24 2dicA7 SER 6 HA 0.00 0.02 0.52 -0.75 4.49 4.27 2dicA7 SER 6 HB2 0.00 0.05 -0.45 -0.04 3.95 3.51 2dicA7 SER 6 HB3 0.00 0.01 -0.02 -0.04 3.93 3.88 2dicA7 GLY 7 H 0.01 0.14 0.15 -0.55 8.43 8.17 2dicA7 GLY 7 HA2 0.01 0.02 0.33 -0.51 4.01 3.87 2dicA7 GLY 7 HA3 0.01 0.25 0.97 -0.51 4.01 4.73 2dicA7 GLY 8 H 0.01 0.29 0.22 -0.55 8.43 8.40 2dicA7 GLY 8 HA2 0.00 0.07 0.46 -0.51 4.01 4.03 2dicA7 GLY 8 HA3 0.01 0.05 0.37 -0.51 4.01 3.93 2dicA7 CYS 9 H 0.01 0.07 0.14 -0.55 8.50 8.17 2dicA7 CYS 9 HA 0.05 0.17 0.52 -0.75 4.58 4.56 2dicA7 CYS 9 HB2 0.09 -0.05 -0.14 -0.04 2.97 2.83 2dicA7 CYS 9 HB3 -0.04 0.05 0.01 -0.04 2.97 2.95 2dicA7 GLN 10 H 0.14 0.48 0.15 -0.55 8.47 8.69 2dicA7 GLN 10 HA 0.06 0.24 0.99 -0.75 4.36 4.89 2dicA7 GLN 10 HB2 0.06 0.25 0.30 -0.04 2.15 2.72 2dicA7 GLN 10 HB3 0.04 -0.20 0.13 -0.04 2.02 1.95 2dicA7 GLN 10 HG2 0.04 0.11 -0.09 -0.04 2.40 2.42 2dicA7 GLN 10 HG3 0.03 -0.01 0.03 -0.04 2.39 2.39 2dicA7 GLN 10 HE21 0.03 0.03 -0.04 -0.04 6.97 6.94 2dicA7 GLN 10 HE22 0.02 -0.05 -0.01 -0.04 7.69 7.61 2dicA7 PRO 11 HA 0.12 0.03 0.32 -0.51 4.44 4.39 2dicA7 PRO 11 HB2 0.08 0.16 -0.26 -0.04 2.28 2.22 2dicA7 PRO 11 HB3 0.12 -0.03 -0.07 -0.04 2.02 2.00 2dicA7 PRO 11 HG2 0.06 0.10 -0.06 -0.04 2.03 2.09 2dicA7 PRO 11 HG3 0.07 0.01 -0.04 -0.04 2.03 2.03 2dicA7 PRO 11 HD2 0.06 0.17 0.18 -0.04 3.68 4.05 2dicA7 PRO 11 HD3 0.09 0.16 -0.22 -0.04 3.65 3.63 2dicA7 SER 12 H 0.05 0.02 -0.64 -0.55 8.46 7.33 2dicA7 SER 12 HA 0.03 0.22 0.72 -0.75 4.49 4.71 2dicA7 SER 12 HB2 0.02 0.05 0.08 -0.04 3.95 4.07 2dicA7 SER 12 HB3 0.03 -0.02 0.04 -0.04 3.93 3.94 2dicA7 ARG 13 H 0.02 0.17 -0.16 -0.55 8.46 7.94 2dicA7 ARG 13 HA 0.00 0.13 0.43 -0.75 4.34 4.15 2dicA7 ARG 13 HB2 -0.01 -0.05 -0.21 -0.04 1.90 1.59 2dicA7 ARG 13 HB3 -0.00 0.04 -0.04 -0.04 1.80 1.75 2dicA7 ARG 13 HG2 0.02 -0.16 -0.02 -0.04 1.67 1.48 2dicA7 ARG 13 HG3 0.03 0.16 -0.20 -0.04 1.67 1.62 2dicA7 ARG 13 HD2 0.01 0.04 -0.04 -0.04 3.22 3.19 2dicA7 ARG 13 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.14 2dicA7 VAL 14 H -0.03 -0.00 -0.71 -0.55 8.24 6.94 2dicA7 VAL 14 HA -0.12 0.12 0.52 -0.75 4.13 3.90 2dicA7 VAL 14 HB -0.05 0.12 -0.12 -0.04 2.12 2.03 2dicA7 VAL 14 HG13 -0.15 -0.01 -0.14 -0.04 0.97 0.63 2dicA7 VAL 14 HG23 -0.32 -0.04 -0.09 -0.04 0.95 0.46 2dicA7 GLN 15 H -0.05 0.19 0.17 -0.55 8.47 8.23 2dicA7 GLN 15 HA 0.03 0.23 0.71 -0.75 4.36 4.56 2dicA7 GLN 15 HB2 0.02 0.02 0.08 -0.04 2.15 2.23 2dicA7 GLN 15 HB3 -0.00 0.13 -0.19 -0.04 2.02 1.91 2dicA7 GLN 15 HG2 -0.01 -0.18 0.12 -0.04 2.40 2.29 2dicA7 GLN 15 HG3 -0.00 0.01 -0.32 -0.04 2.39 2.04 2dicA7 GLN 15 HE21 0.01 0.00 -0.03 -0.04 6.97 6.91 2dicA7 GLN 15 HE22 0.01 -0.02 -0.08 -0.04 7.69 7.56 2dicA7 ALA 16 H 0.00 0.28 0.10 -0.55 8.40 8.23 2dicA7 ALA 16 HA -0.03 0.26 0.86 -0.75 4.34 4.68 2dicA7 ALA 16 HB3 -0.43 -0.00 -0.16 -0.04 1.41 0.78 2dicA7 GLN 17 H 0.02 0.66 0.29 -0.55 8.47 8.89 2dicA7 GLN 17 HA -0.01 0.17 0.75 -0.75 4.36 4.51 2dicA7 GLN 17 HB2 0.02 -0.01 0.09 -0.04 2.15 2.21 2dicA7 GLN 17 HB3 0.02 0.09 -0.12 -0.04 2.02 1.98 2dicA7 GLN 17 HG2 0.02 0.01 0.02 -0.04 2.40 2.40 2dicA7 GLN 17 HG3 0.02 -0.05 -0.07 -0.04 2.39 2.26 2dicA7 GLN 17 HE21 0.01 0.02 -0.03 -0.04 6.97 6.93 2dicA7 GLN 17 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.59 2dicA7 GLY 18 H 0.03 0.30 0.23 -0.55 8.43 8.45 2dicA7 GLY 18 HA2 0.05 0.09 0.39 -0.51 4.01 4.02 2dicA7 GLY 18 HA3 0.09 0.06 0.87 -0.51 4.01 4.53 2dicA7 PRO 19 HA 0.06 0.07 0.61 -0.51 4.44 4.66 2dicA7 PRO 19 HB2 0.03 0.15 0.12 -0.04 2.28 2.54 2dicA7 PRO 19 HB3 0.03 0.02 0.20 -0.04 2.02 2.22 2dicA7 PRO 19 HG2 0.03 0.14 0.33 -0.04 2.03 2.49 2dicA7 PRO 19 HG3 0.01 0.03 0.17 -0.04 2.03 2.20 2dicA7 PRO 19 HD2 0.06 0.16 0.39 -0.04 3.68 4.25 2dicA7 PRO 19 HD3 0.03 0.10 0.26 -0.04 3.65 4.01 2dicA7 GLY 20 H 0.14 0.64 0.10 -0.55 8.43 8.77 2dicA7 GLY 20 HA2 0.17 0.08 0.18 -0.51 4.01 3.93 2dicA7 GLY 20 HA3 0.40 0.02 -0.09 -0.51 4.01 3.82 2dicA7 LEU 21 H 0.08 -0.05 -1.07 -0.55 8.37 6.79 2dicA7 LEU 21 HA -0.02 0.21 0.67 -0.75 4.35 4.45 2dicA7 LEU 21 HB2 -0.03 -0.04 -0.06 -0.04 1.64 1.46 2dicA7 LEU 21 HB3 -0.05 0.07 -0.09 -0.04 1.64 1.53 2dicA7 LEU 21 HG -0.29 -0.14 -0.44 -0.04 1.64 0.74 2dicA7 LEU 21 HD13 -0.46 -0.01 -0.42 -0.04 0.93 -0.00 2dicA7 LEU 21 HD23 -0.73 0.03 -0.22 -0.04 0.89 -0.08 2dicA7 LYS 22 H 0.06 0.15 0.09 -0.55 8.42 8.17 2dicA7 LYS 22 HA 0.06 0.08 0.60 -0.75 4.32 4.31 2dicA7 LYS 22 HB2 0.06 -0.04 0.31 -0.04 1.87 2.16 2dicA7 LYS 22 HB3 0.05 -0.02 0.06 -0.04 1.79 1.84 2dicA7 LYS 22 HG2 0.05 0.02 0.09 -0.04 1.46 1.57 2dicA7 LYS 22 HG3 0.05 0.01 0.13 -0.04 1.46 1.60 2dicA7 LYS 22 HD2 0.04 0.01 0.03 -0.04 1.69 1.73 2dicA7 LYS 22 HD3 0.04 -0.02 0.03 -0.04 1.68 1.68 2dicA7 LYS 22 HE2 0.04 0.02 -0.12 -0.04 2.99 2.89 2dicA7 LYS 22 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.95 2dicA7 GLU 23 H 0.08 0.47 0.23 -0.55 8.60 8.83 2dicA7 GLU 23 HA 0.06 0.10 0.54 -0.75 4.29 4.25 2dicA7 GLU 23 HB2 0.08 0.06 0.11 -0.04 2.09 2.31 2dicA7 GLU 23 HB3 0.07 0.05 -0.18 -0.04 1.99 1.89 2dicA7 GLU 23 HG2 0.13 0.01 -0.08 -0.04 2.34 2.36 2dicA7 GLU 23 HG3 0.15 -0.02 -0.06 -0.04 2.34 2.37 2dicA7 ALA 24 H 0.05 0.34 0.03 -0.55 8.40 8.26 2dicA7 ALA 24 HA 0.14 0.17 0.76 -0.75 4.34 4.66 2dicA7 ALA 24 HB3 0.11 0.01 -0.08 -0.04 1.41 1.40 2dicA7 PHE 25 H 0.11 0.27 0.12 -0.55 8.34 8.29 2dicA7 PHE 25 HA -0.01 0.16 0.77 -0.75 4.62 4.78 2dicA7 PHE 25 HB2 -0.05 -0.04 -0.14 -0.04 3.15 2.89 2dicA7 PHE 25 HB3 -0.04 0.05 -0.03 -0.04 3.06 2.99 2dicA7 PHE 25 HD2 -0.01 -0.10 -0.43 -0.04 7.28 6.69 2dicA7 PHE 25 HE2 -0.00 0.01 -0.15 -0.04 7.38 7.20 2dicA7 PHE 25 HZ 0.00 -0.02 -0.07 -0.04 7.32 7.20 2dicA7 THR 26 H 0.11 0.38 0.19 -0.55 8.28 8.41 2dicA7 THR 26 HA -0.00 0.04 0.38 -0.75 4.39 4.05 2dicA7 THR 26 HB 0.03 0.09 -0.25 -0.04 4.32 4.15 2dicA7 THR 26 HG23 0.03 0.02 -0.41 -0.04 1.22 0.83 2dicA7 ASN 27 H -0.10 0.36 0.06 -0.55 8.53 8.31 2dicA7 ASN 27 HA -0.23 0.11 0.31 -0.75 4.76 4.20 2dicA7 ASN 27 HB2 -0.05 0.19 -0.00 -0.04 2.88 2.98 2dicA7 ASN 27 HB3 -0.11 -0.05 0.20 -0.04 2.79 2.80 2dicA7 ASN 27 HD21 -0.09 -0.00 0.03 -0.04 7.03 6.93 2dicA7 ASN 27 HD22 -0.13 -0.03 0.04 -0.04 7.74 7.58 2dicA7 LYS 28 H -0.06 0.21 -0.37 -0.55 8.42 7.64 2dicA7 LYS 28 HA -0.08 0.21 0.87 -0.75 4.32 4.58 2dicA7 LYS 28 HB2 0.06 -0.09 -0.25 -0.04 1.87 1.55 2dicA7 LYS 28 HB3 -0.05 0.05 -0.14 -0.04 1.79 1.60 2dicA7 LYS 28 HG2 -0.06 0.08 -0.12 -0.04 1.46 1.32 2dicA7 LYS 28 HG3 0.03 0.07 -0.32 -0.04 1.46 1.20 2dicA7 LYS 28 HD2 -0.22 -0.03 -0.12 -0.04 1.69 1.27 2dicA7 LYS 28 HD3 -0.17 0.01 -0.05 -0.04 1.68 1.42 2dicA7 LYS 28 HE2 -0.13 0.02 -0.05 -0.04 2.99 2.78 2dicA7 LYS 28 HE3 -0.24 -0.05 -0.07 -0.04 2.99 2.59 2dicA7 PRO 29 HA -0.15 0.09 0.41 -0.51 4.44 4.28 2dicA7 PRO 29 HB2 -0.09 -0.03 0.01 -0.04 2.28 2.13 2dicA7 PRO 29 HB3 -0.09 0.03 0.05 -0.04 2.02 1.97 2dicA7 PRO 29 HG2 -0.08 0.01 0.15 -0.04 2.03 2.06 2dicA7 PRO 29 HG3 -0.07 0.03 0.08 -0.04 2.03 2.03 2dicA7 PRO 29 HD2 -0.09 0.08 0.19 -0.04 3.68 3.83 2dicA7 PRO 29 HD3 -0.08 0.18 0.16 -0.04 3.65 3.86 2dicA7 ASN 30 H -0.37 0.54 0.37 -0.55 8.53 8.52 2dicA7 ASN 30 HA -0.16 0.12 1.01 -0.75 4.76 4.98 2dicA7 ASN 30 HB2 -1.58 -0.03 0.20 -0.04 2.88 1.43 2dicA7 ASN 30 HB3 -0.23 0.02 0.03 -0.04 2.79 2.57 2dicA7 ASN 30 HD21 -1.10 0.14 0.19 -0.04 7.03 6.21 2dicA7 ASN 30 HD22 -0.24 0.06 0.23 -0.04 7.74 7.74 2dicA7 VAL 31 H -0.06 0.19 0.20 -0.55 8.24 8.02 2dicA7 VAL 31 HA -0.10 0.53 1.13 -0.75 4.13 4.94 2dicA7 VAL 31 HB -0.19 -0.04 -0.00 -0.04 2.12 1.85 2dicA7 VAL 31 HG13 -0.11 0.02 -0.23 -0.04 0.97 0.62 2dicA7 VAL 31 HG23 -0.06 -0.01 -0.14 -0.04 0.95 0.70 2dicA7 PHE 32 H -0.57 0.29 0.26 -0.55 8.34 7.76 2dicA7 PHE 32 HA -0.02 0.05 0.76 -0.75 4.62 4.66 2dicA7 PHE 32 HB2 -0.07 0.09 -0.25 -0.04 3.15 2.88 2dicA7 PHE 32 HB3 -0.01 -0.08 -0.34 -0.04 3.06 2.59 2dicA7 PHE 32 HD2 0.02 -0.01 -0.39 -0.04 7.28 6.85 2dicA7 PHE 32 HE2 0.09 0.00 -0.19 -0.04 7.38 7.24 2dicA7 PHE 32 HZ 0.02 -0.03 -0.18 -0.04 7.32 7.08 2dicA7 THR 33 H 0.10 0.59 0.40 -0.55 8.28 8.82 2dicA7 THR 33 HA -0.03 0.08 0.78 -0.75 4.39 4.46 2dicA7 THR 33 HB 0.02 0.07 0.21 -0.04 4.32 4.58 2dicA7 THR 33 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.09 2dicA7 VAL 34 H -0.01 0.32 0.32 -0.55 8.24 8.32 2dicA7 VAL 34 HA 0.02 0.34 1.09 -0.75 4.13 4.83 2dicA7 VAL 34 HB 0.01 -0.00 0.27 -0.04 2.12 2.35 2dicA7 VAL 34 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.76 2dicA7 VAL 34 HG23 0.18 0.03 -0.23 -0.04 0.95 0.89 2dicA7 VAL 35 H -0.01 0.32 0.09 -0.55 8.24 8.09 2dicA7 VAL 35 HA -0.02 0.11 0.90 -0.75 4.13 4.37 2dicA7 VAL 35 HB -0.02 0.05 0.21 -0.04 2.12 2.32 2dicA7 VAL 35 HG13 -0.02 0.01 0.01 -0.04 0.97 0.94 2dicA7 VAL 35 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.82 2dicA7 THR 36 H -0.05 0.26 0.15 -0.55 8.28 8.09 2dicA7 THR 36 HA -0.18 0.17 0.70 -0.75 4.39 4.33 2dicA7 THR 36 HB -0.26 -0.04 0.11 -0.04 4.32 4.09 2dicA7 THR 36 HG23 -0.21 -0.01 -0.18 -0.04 1.22 0.78 2dicA7 ARG 37 H -0.04 0.29 -0.54 -0.55 8.46 7.62 2dicA7 ARG 37 HA -0.00 0.12 0.75 -0.75 4.34 4.45 2dicA7 ARG 37 HB2 -0.01 0.03 0.15 -0.04 1.90 2.03 2dicA7 ARG 37 HB3 -0.00 0.03 0.07 -0.04 1.80 1.86 2dicA7 ARG 37 HG2 -0.01 -0.01 -0.06 -0.04 1.67 1.55 2dicA7 ARG 37 HG3 -0.01 -0.00 0.03 -0.04 1.67 1.66 2dicA7 ARG 37 HD2 0.00 0.01 0.03 -0.04 3.22 3.22 2dicA7 ARG 37 HD3 0.00 -0.00 0.02 -0.04 3.22 3.19 2dicA7 GLY 38 H 0.01 0.25 0.04 -0.55 8.43 8.19 2dicA7 GLY 38 HA2 0.02 0.02 0.30 -0.51 4.01 3.84 2dicA7 GLY 38 HA3 0.00 0.27 0.84 -0.51 4.01 4.61 2dicA7 ALA 39 H -0.03 0.14 -0.40 -0.55 8.40 7.56 2dicA7 ALA 39 HA 0.05 0.19 0.43 -0.75 4.34 4.26 2dicA7 ALA 39 HB3 -0.13 -0.02 -0.09 -0.04 1.41 1.13 2dicA7 GLY 40 H 0.19 0.19 -0.09 -0.55 8.43 8.17 2dicA7 GLY 40 HA2 0.09 0.08 0.18 -0.51 4.01 3.85 2dicA7 GLY 40 HA3 0.12 0.12 0.81 -0.51 4.01 4.54 2dicA7 ILE 41 H 0.02 0.22 0.10 -0.55 8.25 8.03 2dicA7 ILE 41 HA 0.02 0.19 0.97 -0.75 4.18 4.60 2dicA7 ILE 41 HB -0.01 -0.00 0.09 -0.04 1.89 1.92 2dicA7 ILE 41 HG12 0.02 0.05 -0.06 -0.04 1.49 1.46 2dicA7 ILE 41 HG13 0.03 -0.12 -0.40 -0.04 1.21 0.69 2dicA7 ILE 41 HG23 -0.02 -0.00 -0.05 -0.04 0.93 0.82 2dicA7 ILE 41 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 2dicA7 GLY 42 H -0.13 0.30 0.15 -0.55 8.43 8.21 2dicA7 GLY 42 HA2 -0.15 0.10 0.31 -0.51 4.01 3.77 2dicA7 GLY 42 HA3 -0.36 0.03 0.36 -0.51 4.01 3.53 2dicA7 GLY 43 H -0.18 0.19 0.17 -0.55 8.43 8.06 2dicA7 GLY 43 HA2 -0.05 0.19 0.99 -0.51 4.01 4.63 2dicA7 GLY 43 HA3 -0.05 0.09 0.32 -0.51 4.01 3.86 2dicA7 LEU 44 H 0.06 0.19 0.13 -0.55 8.37 8.20 2dicA7 LEU 44 HA 0.14 0.26 0.82 -0.75 4.35 4.81 2dicA7 LEU 44 HB2 0.35 -0.03 -0.01 -0.04 1.64 1.91 2dicA7 LEU 44 HB3 0.12 -0.01 0.11 -0.04 1.64 1.82 2dicA7 LEU 44 HG 0.11 0.04 -0.32 -0.04 1.64 1.42 2dicA7 LEU 44 HD13 0.14 0.01 -0.30 -0.04 0.93 0.74 2dicA7 LEU 44 HD23 0.08 -0.00 -0.16 -0.04 0.89 0.77 2dicA7 GLY 45 H 0.04 0.73 0.31 -0.55 8.43 8.96 2dicA7 GLY 45 HA2 0.03 0.15 0.90 -0.51 4.01 4.59 2dicA7 GLY 45 HA3 0.01 0.03 0.29 -0.51 4.01 3.83 2dicA7 ILE 46 H 0.06 0.20 0.08 -0.55 8.25 8.04 2dicA7 ILE 46 HA 0.07 0.44 1.05 -0.75 4.18 4.98 2dicA7 ILE 46 HB 0.12 -0.05 0.06 -0.04 1.89 1.97 2dicA7 ILE 46 HG12 0.14 0.03 -0.18 -0.04 1.49 1.45 2dicA7 ILE 46 HG13 0.10 -0.07 -0.28 -0.04 1.21 0.91 2dicA7 ILE 46 HG23 0.26 0.01 -0.23 -0.04 0.93 0.93 2dicA7 ILE 46 HD13 0.21 0.00 -0.17 -0.04 0.88 0.88 2dicA7 THR 47 H 0.06 0.72 0.34 -0.55 8.28 8.85 2dicA7 THR 47 HA 0.06 0.15 0.87 -0.75 4.39 4.71 2dicA7 THR 47 HB 0.04 0.03 -0.01 -0.04 4.32 4.34 2dicA7 THR 47 HG23 0.04 0.00 -0.19 -0.04 1.22 1.03 2dicA7 VAL 48 H 0.05 0.20 0.17 -0.55 8.24 8.11 2dicA7 VAL 48 HA -0.01 0.28 1.01 -0.75 4.13 4.66 2dicA7 VAL 48 HB 0.03 -0.04 0.03 -0.04 2.12 2.09 2dicA7 VAL 48 HG13 -0.01 0.02 -0.19 -0.04 0.97 0.75 2dicA7 VAL 48 HG23 -0.24 -0.00 -0.32 -0.04 0.95 0.35 2dicA7 GLU 49 H 0.05 0.33 0.24 -0.55 8.60 8.68 2dicA7 GLU 49 HA 0.02 0.17 0.99 -0.75 4.29 4.72 2dicA7 GLU 49 HB2 -0.00 0.04 0.14 -0.04 2.09 2.22 2dicA7 GLU 49 HB3 -0.04 0.04 -0.00 -0.04 1.99 1.95 2dicA7 GLU 49 HG2 0.00 0.03 0.00 -0.04 2.34 2.34 2dicA7 GLU 49 HG3 0.02 -0.04 -0.25 -0.04 2.34 2.03 2dicA7 GLY 50 H -0.11 0.26 0.16 -0.55 8.43 8.19 2dicA7 GLY 50 HA2 -0.53 0.20 0.39 -0.51 4.01 3.57 2dicA7 GLY 50 HA3 -1.56 0.07 0.30 -0.51 4.01 2.32 2dicA7 PRO 51 HA -0.09 0.08 0.40 -0.51 4.44 4.31 2dicA7 PRO 51 HB2 -0.01 0.02 0.04 -0.04 2.28 2.29 2dicA7 PRO 51 HB3 -0.07 0.00 0.10 -0.04 2.02 2.02 2dicA7 PRO 51 HG2 0.04 0.07 -0.22 -0.04 2.03 1.88 2dicA7 PRO 51 HG3 -0.05 0.11 -0.07 -0.04 2.03 1.97 2dicA7 PRO 51 HD2 -1.27 0.13 0.02 -0.04 3.68 2.52 2dicA7 PRO 51 HD3 -0.43 0.14 0.06 -0.04 3.65 3.38 2dicA7 SER 52 H -0.05 0.08 -0.81 -0.55 8.46 7.13 2dicA7 SER 52 HA 0.02 0.09 0.50 -0.75 4.49 4.34 2dicA7 SER 52 HB2 0.11 0.05 -0.00 -0.04 3.95 4.07 2dicA7 SER 52 HB3 0.11 0.18 -0.25 -0.04 3.93 3.93 2dicA7 GLU 53 H -0.05 0.13 0.09 -0.55 8.60 8.22 2dicA7 GLU 53 HA 0.06 0.05 0.42 -0.75 4.29 4.07 2dicA7 GLU 53 HB2 -0.06 0.00 0.12 -0.04 2.09 2.12 2dicA7 GLU 53 HB3 -0.20 -0.01 0.09 -0.04 1.99 1.83 2dicA7 GLU 53 HG2 0.00 0.07 -0.26 -0.04 2.34 2.11 2dicA7 GLU 53 HG3 0.01 0.01 0.07 -0.04 2.34 2.39 2dicA7 SER 54 H 0.16 0.16 0.19 -0.55 8.46 8.42 2dicA7 SER 54 HA 0.47 0.31 0.84 -0.75 4.49 5.36 2dicA7 SER 54 HB2 0.18 -0.03 -0.06 -0.04 3.95 4.00 2dicA7 SER 54 HB3 0.28 -0.07 -0.36 -0.04 3.93 3.74 2dicA7 LYS 55 H 0.36 0.60 0.18 -0.55 8.42 9.00 2dicA7 LYS 55 HA 0.16 0.09 0.61 -0.75 4.32 4.43 2dicA7 LYS 55 HB2 0.15 0.05 0.24 -0.04 1.87 2.28 2dicA7 LYS 55 HB3 0.11 0.03 0.06 -0.04 1.79 1.94 2dicA7 LYS 55 HG2 0.17 0.01 0.01 -0.04 1.46 1.61 2dicA7 LYS 55 HG3 0.46 0.03 -0.00 -0.04 1.46 1.91 2dicA7 LYS 55 HD2 0.10 -0.00 -0.01 -0.04 1.69 1.73 2dicA7 LYS 55 HD3 0.17 -0.02 -0.01 -0.04 1.68 1.79 2dicA7 LYS 55 HE2 0.24 0.02 0.00 -0.04 2.99 3.21 2dicA7 LYS 55 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 2dicA7 ILE 56 H 0.12 0.24 0.29 -0.55 8.25 8.35 2dicA7 ILE 56 HA 0.15 0.29 0.85 -0.75 4.18 4.72 2dicA7 ILE 56 HB 0.09 -0.00 0.15 -0.04 1.89 2.09 2dicA7 ILE 56 HG12 0.19 0.02 -0.18 -0.04 1.49 1.48 2dicA7 ILE 56 HG13 0.16 -0.05 -0.21 -0.04 1.21 1.08 2dicA7 ILE 56 HG23 0.09 0.00 -0.17 -0.04 0.93 0.81 2dicA7 ILE 56 HD13 0.08 0.00 -0.02 -0.04 0.88 0.90 2dicA7 ASN 57 H 0.06 0.51 0.25 -0.55 8.53 8.80 2dicA7 ASN 57 HA 0.03 0.06 0.77 -0.75 4.76 4.87 2dicA7 ASN 57 HB2 0.01 -0.00 0.07 -0.04 2.88 2.91 2dicA7 ASN 57 HB3 0.00 0.01 0.01 -0.04 2.79 2.77 2dicA7 ASN 57 HD21 0.02 0.03 -0.26 -0.04 7.03 6.78 2dicA7 ASN 57 HD22 0.04 -0.04 -0.21 -0.04 7.74 7.49 2dicA7 CYS 58 H 0.01 0.13 0.16 -0.55 8.50 8.25 2dicA7 CYS 58 HA -0.03 0.19 0.78 -0.75 4.58 4.77 2dicA7 CYS 58 HB2 0.00 0.00 0.11 -0.04 2.97 3.04 2dicA7 CYS 58 HB3 0.02 0.01 0.14 -0.04 2.97 3.09 2dicA7 ARG 59 H -0.05 0.54 0.33 -0.55 8.46 8.73 2dicA7 ARG 59 HA -0.02 0.14 0.90 -0.75 4.34 4.61 2dicA7 ARG 59 HB2 -0.05 0.06 -0.18 -0.04 1.90 1.70 2dicA7 ARG 59 HB3 -0.05 -0.11 0.10 -0.04 1.80 1.70 2dicA7 ARG 59 HG2 -0.03 0.01 -0.12 -0.04 1.67 1.49 2dicA7 ARG 59 HG3 -0.02 0.04 0.07 -0.04 1.67 1.71 2dicA7 ARG 59 HD2 -0.03 0.01 -0.03 -0.04 3.22 3.13 2dicA7 ARG 59 HD3 -0.04 0.02 -0.08 -0.04 3.22 3.08 2dicA7 ASP 60 H -0.01 0.18 0.14 -0.55 8.40 8.16 2dicA7 ASP 60 HA -0.01 0.07 0.72 -0.75 4.63 4.66 2dicA7 ASP 60 HB2 -0.00 0.00 0.10 -0.04 2.71 2.77 2dicA7 ASP 60 HB3 0.00 0.06 0.08 -0.04 2.70 2.80 2dicA7 ASN 61 H -0.01 0.30 0.36 -0.55 8.53 8.63 2dicA7 ASN 61 HA -0.01 0.19 0.90 -0.75 4.76 5.08 2dicA7 ASN 61 HB2 -0.01 0.15 0.19 -0.04 2.88 3.17 2dicA7 ASN 61 HB3 -0.01 -0.11 0.05 -0.04 2.79 2.68 2dicA7 ASN 61 HD21 -0.03 -0.06 -0.37 -0.04 7.03 6.53 2dicA7 ASN 61 HD22 -0.04 0.03 -0.16 -0.04 7.74 7.53 2dicA7 LYS 62 H -0.01 0.22 0.12 -0.55 8.42 8.19 2dicA7 LYS 62 HA -0.00 0.18 0.57 -0.75 4.32 4.32 2dicA7 LYS 62 HB2 -0.00 -0.01 0.14 -0.04 1.87 1.96 2dicA7 LYS 62 HB3 -0.00 0.04 0.24 -0.04 1.79 2.02 2dicA7 LYS 62 HG2 -0.00 0.01 0.04 -0.04 1.46 1.47 2dicA7 LYS 62 HG3 -0.00 0.03 0.01 -0.04 1.46 1.46 2dicA7 LYS 62 HD2 -0.00 0.02 -0.08 -0.04 1.69 1.59 2dicA7 LYS 62 HD3 -0.00 -0.13 -0.23 -0.04 1.68 1.28 2dicA7 LYS 62 HE2 -0.01 -0.03 0.06 -0.04 2.99 2.97 2dicA7 LYS 62 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 2dicA7 ASP 63 H -0.00 0.00 -0.86 -0.55 8.40 7.00 2dicA7 ASP 63 HA -0.00 0.26 0.94 -0.75 4.63 5.08 2dicA7 ASP 63 HB2 -0.01 -0.01 -0.10 -0.04 2.71 2.55 2dicA7 ASP 63 HB3 -0.01 -0.14 0.04 -0.04 2.70 2.55 2dicA7 GLY 64 H -0.00 -0.06 0.09 -0.55 8.43 7.91 2dicA7 GLY 64 HA2 0.01 0.09 0.31 -0.51 4.01 3.91 2dicA7 GLY 64 HA3 0.00 0.14 0.57 -0.51 4.01 4.21 2dicA7 SER 65 H -0.00 0.17 0.31 -0.55 8.46 8.39 2dicA7 SER 65 HA -0.01 0.06 0.70 -0.75 4.49 4.47 2dicA7 SER 65 HB2 -0.02 0.07 0.21 -0.04 3.95 4.16 2dicA7 SER 65 HB3 -0.01 0.12 -0.04 -0.04 3.93 3.96 2dicA7 CYS 66 H -0.02 0.60 0.42 -0.55 8.50 8.95 2dicA7 CYS 66 HA -0.02 0.14 1.04 -0.75 4.58 4.98 2dicA7 CYS 66 HB2 0.01 -0.01 -0.08 -0.04 2.97 2.86 2dicA7 CYS 66 HB3 -0.00 -0.00 0.08 -0.04 2.97 3.01 2dicA7 SER 67 H -0.06 0.46 0.36 -0.55 8.46 8.67 2dicA7 SER 67 HA -0.21 0.29 1.11 -0.75 4.49 4.92 2dicA7 SER 67 HB2 -0.09 -0.04 0.01 -0.04 3.95 3.80 2dicA7 SER 67 HB3 -0.10 0.00 0.09 -0.04 3.93 3.87 2dicA7 ALA 68 H -0.61 0.26 0.22 -0.55 8.40 7.73 2dicA7 ALA 68 HA -0.17 0.18 0.88 -0.75 4.34 4.48 2dicA7 ALA 68 HB3 -0.38 0.02 -0.07 -0.04 1.41 0.93 2dicA7 GLU 69 H -0.08 0.54 0.20 -0.55 8.60 8.71 2dicA7 GLU 69 HA -0.08 0.32 1.03 -0.75 4.29 4.81 2dicA7 GLU 69 HB2 -0.09 0.00 -0.07 -0.04 2.09 1.90 2dicA7 GLU 69 HB3 -0.10 -0.08 -0.06 -0.04 1.99 1.71 2dicA7 GLU 69 HG2 -0.04 0.25 0.20 -0.04 2.34 2.72 2dicA7 GLU 69 HG3 -0.01 0.03 -0.09 -0.04 2.34 2.23 2dicA7 TYR 70 H -0.17 0.66 0.35 -0.55 8.29 8.58 2dicA7 TYR 70 HA 0.04 0.41 0.83 -0.75 4.56 5.09 2dicA7 TYR 70 HB2 0.07 -0.08 -0.20 -0.04 3.06 2.81 2dicA7 TYR 70 HB3 0.11 -0.05 -0.28 -0.04 2.98 2.72 2dicA7 TYR 70 HD2 0.12 -0.04 -0.24 -0.04 7.15 6.95 2dicA7 TYR 70 HE2 -0.01 -0.00 -0.09 -0.04 6.85 6.71 2dicA7 ILE 71 H 0.17 0.16 -0.03 -0.55 8.25 8.01 2dicA7 ILE 71 HA -0.11 0.37 0.94 -0.75 4.18 4.62 2dicA7 ILE 71 HB -0.05 -0.06 0.13 -0.04 1.89 1.88 2dicA7 ILE 71 HG12 -0.13 0.06 -0.56 -0.04 1.49 0.83 2dicA7 ILE 71 HG13 -0.10 -0.06 -0.66 -0.04 1.21 0.35 2dicA7 ILE 71 HG23 -0.25 0.01 -0.14 -0.04 0.93 0.51 2dicA7 ILE 71 HD13 -0.07 -0.01 -0.16 -0.04 0.88 0.60 2dicA7 PRO 72 HA 0.26 0.10 0.36 -0.51 4.44 4.65 2dicA7 PRO 72 HB2 -0.03 0.01 -0.05 -0.04 2.28 2.17 2dicA7 PRO 72 HB3 -0.47 0.05 0.01 -0.04 2.02 1.58 2dicA7 PRO 72 HG2 -0.05 -0.06 0.10 -0.04 2.03 1.97 2dicA7 PRO 72 HG3 -0.11 0.06 -0.04 -0.04 2.03 1.90 2dicA7 PRO 72 HD2 -0.08 0.24 0.33 -0.04 3.68 4.13 2dicA7 PRO 72 HD3 0.15 0.12 0.00 -0.04 3.65 3.88 2dicA7 PHE 73 H 0.43 0.10 0.09 -0.55 8.34 8.40 2dicA7 PHE 73 HA 0.05 0.19 0.90 -0.75 4.62 5.01 2dicA7 PHE 73 HB2 0.08 -0.02 0.00 -0.04 3.15 3.17 2dicA7 PHE 73 HB3 0.05 -0.01 0.08 -0.04 3.06 3.14 2dicA7 PHE 73 HD2 0.06 -0.08 -0.03 -0.04 7.28 7.19 2dicA7 PHE 73 HE2 0.04 -0.12 0.05 -0.04 7.38 7.31 2dicA7 PHE 73 HZ 0.03 -0.06 -0.02 -0.04 7.32 7.24 2dicA7 ALA 74 H 0.30 -0.01 0.07 -0.55 8.40 8.21 2dicA7 ALA 74 HA 0.13 0.20 0.74 -0.75 4.34 4.65 2dicA7 ALA 74 HB3 0.13 0.01 -0.13 -0.04 1.41 1.38 2dicA7 PRO 75 HA 0.09 0.09 0.30 -0.51 4.44 4.41 2dicA7 PRO 75 HB2 0.02 0.06 -0.01 -0.04 2.28 2.31 2dicA7 PRO 75 HB3 0.01 -0.06 -0.18 -0.04 2.02 1.74 2dicA7 PRO 75 HG2 0.04 0.03 0.08 -0.04 2.03 2.14 2dicA7 PRO 75 HG3 0.03 0.02 0.05 -0.04 2.03 2.10 2dicA7 PRO 75 HD2 0.08 0.10 0.21 -0.04 3.68 4.02 2dicA7 PRO 75 HD3 0.07 0.12 0.09 -0.04 3.65 3.88 2dicA7 GLY 76 H 0.13 0.46 0.36 -0.55 8.43 8.83 2dicA7 GLY 76 HA2 0.04 0.02 0.31 -0.51 4.01 3.88 2dicA7 GLY 76 HA3 0.05 0.10 0.59 -0.51 4.01 4.25 2dicA7 ASP 77 H -0.02 0.15 0.14 -0.55 8.40 8.13 2dicA7 ASP 77 HA 0.10 0.17 0.91 -0.75 4.63 5.06 2dicA7 ASP 77 HB2 0.00 0.07 0.01 -0.04 2.71 2.75 2dicA7 ASP 77 HB3 0.01 -0.00 0.04 -0.04 2.70 2.70 2dicA7 TYR 78 H 0.27 0.40 0.28 -0.55 8.29 8.69 2dicA7 TYR 78 HA -0.01 0.33 0.98 -0.75 4.56 5.11 2dicA7 TYR 78 HB2 -0.02 0.07 0.11 -0.04 3.06 3.18 2dicA7 TYR 78 HB3 -0.08 -0.09 0.04 -0.04 2.98 2.80 2dicA7 TYR 78 HD2 -0.00 0.01 -0.30 -0.04 7.15 6.81 2dicA7 TYR 78 HE2 0.06 0.16 -0.14 -0.04 6.85 6.89 2dicA7 ASP 79 H 0.07 0.40 0.28 -0.55 8.40 8.60 2dicA7 ASP 79 HA 0.04 0.25 0.73 -0.75 4.63 4.90 2dicA7 ASP 79 HB2 -0.00 -0.02 0.06 -0.04 2.71 2.71 2dicA7 ASP 79 HB3 0.02 -0.04 -0.10 -0.04 2.70 2.54 2dicA7 VAL 80 H 0.04 0.57 0.10 -0.55 8.24 8.39 2dicA7 VAL 80 HA -0.06 0.16 0.71 -0.75 4.13 4.19 2dicA7 VAL 80 HB -0.07 -0.06 0.20 -0.04 2.12 2.14 2dicA7 VAL 80 HG13 -0.36 0.00 -0.21 -0.04 0.97 0.36 2dicA7 VAL 80 HG23 -0.22 0.03 -0.07 -0.04 0.95 0.65 2dicA7 ASN 81 H 0.04 0.81 0.45 -0.55 8.53 9.27 2dicA7 ASN 81 HA 0.16 0.03 0.73 -0.75 4.76 4.92 2dicA7 ASN 81 HB2 0.08 -0.01 0.16 -0.04 2.88 3.07 2dicA7 ASN 81 HB3 0.17 0.00 -0.05 -0.04 2.79 2.87 2dicA7 ASN 81 HD21 0.05 0.16 0.02 -0.04 7.03 7.22 2dicA7 ASN 81 HD22 0.04 -0.03 -0.08 -0.04 7.74 7.62 2dicA7 ILE 82 H 0.15 0.19 0.14 -0.55 8.25 8.18 2dicA7 ILE 82 HA 0.03 0.26 0.88 -0.75 4.18 4.61 2dicA7 ILE 82 HB 0.09 -0.01 0.01 -0.04 1.89 1.93 2dicA7 ILE 82 HG12 0.04 0.00 -0.26 -0.04 1.49 1.23 2dicA7 ILE 82 HG13 -0.01 -0.08 -0.88 -0.04 1.21 0.20 2dicA7 ILE 82 HG23 0.05 -0.01 -0.24 -0.04 0.93 0.69 2dicA7 ILE 82 HD13 -0.34 0.01 -0.22 -0.04 0.88 0.28 2dicA7 THR 83 H -0.02 0.46 0.14 -0.55 8.28 8.31 2dicA7 THR 83 HA -0.10 0.21 1.15 -0.75 4.39 4.90 2dicA7 THR 83 HB -0.15 0.01 -0.15 -0.04 4.32 3.99 2dicA7 THR 83 HG23 -0.89 -0.04 -0.37 -0.04 1.22 -0.13 2dicA7 TYR 84 H 0.11 0.41 0.13 -0.55 8.29 8.39 2dicA7 TYR 84 HA -0.01 0.12 0.75 -0.75 4.56 4.67 2dicA7 TYR 84 HB2 0.01 0.05 -0.10 -0.04 3.06 2.98 2dicA7 TYR 84 HB3 0.00 -0.04 -0.02 -0.04 2.98 2.89 2dicA7 TYR 84 HD2 0.01 -0.01 -0.29 -0.04 7.15 6.82 2dicA7 TYR 84 HE2 0.01 -0.03 -0.33 -0.04 6.85 6.45 2dicA7 GLY 85 H -0.16 0.57 -0.06 -0.55 8.43 8.23 2dicA7 GLY 85 HA2 -0.16 -0.15 0.47 -0.51 4.01 3.65 2dicA7 GLY 85 HA3 -0.18 0.08 0.47 -0.51 4.01 3.88 2dicA7 GLY 86 H -0.02 0.48 0.06 -0.55 8.43 8.40 2dicA7 GLY 86 HA2 -0.02 0.11 0.37 -0.51 4.01 3.96 2dicA7 GLY 86 HA3 -0.01 0.03 0.31 -0.51 4.01 3.83 2dicA7 ALA 87 H 0.01 0.14 0.01 -0.55 8.40 8.01 2dicA7 ALA 87 HA 0.07 0.23 0.83 -0.75 4.34 4.71 2dicA7 ALA 87 HB3 0.06 0.03 0.00 -0.04 1.41 1.46 2dicA7 HIS 88 H 0.17 0.19 0.15 -0.55 8.41 8.37 2dicA7 HIS 88 HA 0.06 0.17 0.98 -0.75 4.63 5.09 2dicA7 HIS 88 HB2 0.02 -0.04 0.12 -0.04 3.26 3.32 2dicA7 HIS 88 HB3 0.03 0.17 -0.01 -0.04 3.20 3.35 2dicA7 HIS 88 HD2 0.02 -0.02 -0.14 -0.04 6.97 6.78 2dicA7 HIS 88 HE1 0.03 -0.05 -0.13 -0.04 7.75 7.56 2dicA7 ILE 89 H 0.11 0.41 0.30 -0.55 8.25 8.52 2dicA7 ILE 89 HA 0.08 0.26 0.53 -0.75 4.18 4.29 2dicA7 ILE 89 HB 0.09 0.17 -0.04 -0.04 1.89 2.07 2dicA7 ILE 89 HG12 0.16 0.15 0.08 -0.04 1.49 1.84 2dicA7 ILE 89 HG13 0.25 -0.15 -0.29 -0.04 1.21 0.98 2dicA7 ILE 89 HG23 0.05 -0.06 -0.07 -0.04 0.93 0.81 2dicA7 ILE 89 HD13 0.13 -0.00 -0.28 -0.04 0.88 0.69 2dicA7 PRO 90 HA 0.01 0.05 0.45 -0.51 4.44 4.44 2dicA7 PRO 90 HB2 0.02 0.02 0.19 -0.04 2.28 2.47 2dicA7 PRO 90 HB3 0.02 -0.02 0.15 -0.04 2.02 2.13 2dicA7 PRO 90 HG2 0.05 0.10 0.23 -0.04 2.03 2.37 2dicA7 PRO 90 HG3 0.03 -0.02 0.21 -0.04 2.03 2.22 2dicA7 PRO 90 HD2 0.06 0.20 0.29 -0.04 3.68 4.19 2dicA7 PRO 90 HD3 0.05 0.06 0.16 -0.04 3.65 3.88 2dicA7 GLY 91 H -0.07 0.29 0.33 -0.55 8.43 8.43 2dicA7 GLY 91 HA2 -0.38 0.00 0.29 -0.51 4.01 3.41 2dicA7 GLY 91 HA3 -0.18 0.11 0.54 -0.51 4.01 3.97 2dicA7 SER 92 H -0.01 0.31 0.15 -0.55 8.46 8.36 2dicA7 SER 92 HA -0.21 0.09 0.54 -0.75 4.49 4.16 2dicA7 SER 92 HB2 0.54 0.08 0.11 -0.04 3.95 4.64 2dicA7 SER 92 HB3 0.30 0.07 0.17 -0.04 3.93 4.43 2dicA7 PRO 93 HA 0.14 0.27 0.29 -0.51 4.44 4.63 2dicA7 PRO 93 HB2 0.02 -0.02 -0.23 -0.04 2.28 2.01 2dicA7 PRO 93 HB3 0.04 0.00 -0.19 -0.04 2.02 1.83 2dicA7 PRO 93 HG2 -0.05 0.04 0.02 -0.04 2.03 1.99 2dicA7 PRO 93 HG3 -0.03 0.01 0.00 -0.04 2.03 1.97 2dicA7 PRO 93 HD2 -0.09 0.12 0.27 -0.04 3.68 3.94 2dicA7 PRO 93 HD3 -0.07 0.04 0.16 -0.04 3.65 3.74 2dicA7 PHE 94 H 0.31 0.37 0.23 -0.55 8.34 8.69 2dicA7 PHE 94 HA -0.04 0.23 0.91 -0.75 4.62 4.98 2dicA7 PHE 94 HB2 -0.13 -0.11 0.18 -0.04 3.15 3.05 2dicA7 PHE 94 HB3 -0.07 0.13 0.02 -0.04 3.06 3.10 2dicA7 PHE 94 HD2 -0.06 0.00 0.00 -0.04 7.28 7.19 2dicA7 PHE 94 HE2 -0.02 -0.04 -0.19 -0.04 7.38 7.08 2dicA7 PHE 94 HZ -0.02 0.03 -0.21 -0.04 7.32 7.07 2dicA7 ARG 95 H -0.01 0.18 0.20 -0.55 8.46 8.28 2dicA7 ARG 95 HA 0.04 0.20 0.54 -0.75 4.34 4.37 2dicA7 ARG 95 HB2 -0.01 -0.02 0.11 -0.04 1.90 1.94 2dicA7 ARG 95 HB3 0.01 -0.00 0.18 -0.04 1.80 1.94 2dicA7 ARG 95 HG2 0.01 -0.05 -0.03 -0.04 1.67 1.56 2dicA7 ARG 95 HG3 0.03 0.03 -0.31 -0.04 1.67 1.38 2dicA7 ARG 95 HD2 0.02 -0.10 -0.07 -0.04 3.22 3.04 2dicA7 ARG 95 HD3 0.03 0.22 0.06 -0.04 3.22 3.49 2dicA7 VAL 96 H 0.08 0.35 0.25 -0.55 8.24 8.36 2dicA7 VAL 96 HA 0.07 0.37 0.83 -0.75 4.13 4.64 2dicA7 VAL 96 HB 0.07 -0.17 0.05 -0.04 2.12 2.03 2dicA7 VAL 96 HG13 0.13 0.02 -0.39 -0.04 0.97 0.69 2dicA7 VAL 96 HG23 0.05 0.22 -0.18 -0.04 0.95 0.99 2dicA7 PRO 97 HA 0.03 0.05 0.48 -0.51 4.44 4.49 2dicA7 PRO 97 HB2 -0.03 -0.01 0.09 -0.04 2.28 2.29 2dicA7 PRO 97 HB3 0.01 -0.00 0.09 -0.04 2.02 2.07 2dicA7 PRO 97 HG2 0.01 -0.04 0.27 -0.04 2.03 2.23 2dicA7 PRO 97 HG3 0.02 0.04 0.15 -0.04 2.03 2.20 2dicA7 PRO 97 HD2 0.05 0.28 0.17 -0.04 3.68 4.14 2dicA7 PRO 97 HD3 0.04 0.15 0.06 -0.04 3.65 3.85 2dicA7 VAL 98 H 0.07 0.58 0.44 -0.55 8.24 8.78 2dicA7 VAL 98 HA -0.11 0.14 0.46 -0.75 4.13 3.87 2dicA7 VAL 98 HB 0.14 -0.08 0.27 -0.04 2.12 2.41 2dicA7 VAL 98 HG13 -0.05 -0.03 -0.43 -0.04 0.97 0.41 2dicA7 VAL 98 HG23 -0.11 -0.00 -0.11 -0.04 0.95 0.68 2dicA7 LYS 99 H -0.51 0.46 0.22 -0.55 8.42 8.04 2dicA7 LYS 99 HA -0.17 0.12 0.69 -0.75 4.32 4.20 2dicA7 LYS 99 HB2 -1.21 0.02 0.01 -0.04 1.87 0.65 2dicA7 LYS 99 HB3 -0.28 -0.00 0.05 -0.04 1.79 1.51 2dicA7 LYS 99 HG2 -0.17 -0.03 -0.07 -0.04 1.46 1.14 2dicA7 LYS 99 HG3 -0.32 0.10 -0.11 -0.04 1.46 1.09 2dicA7 LYS 99 HD2 -0.36 0.08 0.03 -0.04 1.69 1.40 2dicA7 LYS 99 HD3 -0.20 -0.02 -0.02 -0.04 1.68 1.39 2dicA7 LYS 99 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.83 2dicA7 LYS 99 HE3 -0.05 0.04 0.01 -0.04 2.99 2.94 2dicA7 ASP 100 H -0.08 0.18 0.10 -0.55 8.40 8.05 2dicA7 ASP 100 HA 0.03 0.06 0.82 -0.75 4.63 4.79 2dicA7 ASP 100 HB2 0.03 0.15 -0.00 -0.04 2.71 2.85 2dicA7 ASP 100 HB3 0.02 0.01 0.06 -0.04 2.70 2.76 2dicA7 VAL 101 H 0.14 0.18 0.15 -0.55 8.24 8.16 2dicA7 VAL 101 HA 0.25 0.04 0.30 -0.75 4.13 3.97 2dicA7 VAL 101 HB 0.06 -0.03 0.09 -0.04 2.12 2.20 2dicA7 VAL 101 HG13 0.02 -0.00 -0.04 -0.04 0.97 0.91 2dicA7 VAL 101 HG23 0.10 0.01 0.07 -0.04 0.95 1.08 2dicA7 VAL 102 H 0.06 0.06 -0.32 -0.55 8.24 7.48 2dicA7 VAL 102 HA 0.04 0.18 0.91 -0.75 4.13 4.51 2dicA7 VAL 102 HB 0.03 0.01 -0.13 -0.04 2.12 1.99 2dicA7 VAL 102 HG13 0.03 -0.01 -0.03 -0.04 0.97 0.92 2dicA7 VAL 102 HG23 0.02 -0.02 -0.07 -0.04 0.95 0.84 2dicA7 ASP 103 H 0.03 0.19 0.14 -0.55 8.40 8.21 2dicA7 ASP 103 HA 0.02 0.19 0.96 -0.75 4.63 5.05 2dicA7 ASP 103 HB2 0.02 0.08 0.06 -0.04 2.71 2.83 2dicA7 ASP 103 HB3 0.02 -0.01 -0.04 -0.04 2.70 2.63 2dicA7 PRO 104 HA 0.01 0.04 0.42 -0.51 4.44 4.40 2dicA7 PRO 104 HB2 0.01 -0.02 -0.01 -0.04 2.28 2.22 2dicA7 PRO 104 HB3 0.01 0.03 0.09 -0.04 2.02 2.12 2dicA7 PRO 104 HG2 0.01 0.05 0.05 -0.04 2.03 2.10 2dicA7 PRO 104 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 2dicA7 PRO 104 HD2 0.01 0.10 0.24 -0.04 3.68 4.00 2dicA7 PRO 104 HD3 0.02 0.17 0.19 -0.04 3.65 3.99 2dicA7 SER 105 H 0.01 0.09 0.08 -0.55 8.46 8.10 2dicA7 SER 105 HA 0.01 0.20 0.37 -0.75 4.49 4.31 2dicA7 SER 105 HB2 0.01 0.02 0.07 -0.04 3.95 4.01 2dicA7 SER 105 HB3 0.01 0.03 0.07 -0.04 3.93 4.00