============================================================================= 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 -5.545 -14.496 -4.785 -99.200 -91.000 PHE 32 1.000 0.941 -0.361 -2.270 -99.200 -91.000 TYR 70 0.840 0.232 -6.261 0.170 -99.200 -91.000 PHE 73 1.000 5.009 -14.476 5.719 -99.200 -91.000 TYR 78 0.840 -3.152 -9.397 5.976 -99.200 -91.000 TYR 84 0.840 5.097 12.297 0.801 -99.200 -91.000 HIS 88 0.900 -2.334 7.452 9.053 -99.200 -91.000 PHE 94 1.000 -5.727 3.392 0.389 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dicA11 GLY 1 HA2 -0.00 -0.02 0.17 -0.51 4.01 3.64 2dicA11 GLY 1 HA3 -0.00 -0.08 0.21 -0.51 4.01 3.63 2dicA11 SER 2 H -0.01 0.17 0.02 -0.55 8.46 8.10 2dicA11 SER 2 HA -0.01 0.04 0.50 -0.75 4.49 4.27 2dicA11 SER 2 HB2 -0.01 -0.02 -0.00 -0.04 3.95 3.87 2dicA11 SER 2 HB3 -0.01 0.18 -0.18 -0.04 3.93 3.89 2dicA11 SER 3 H -0.01 0.26 0.15 -0.55 8.46 8.31 2dicA11 SER 3 HA -0.02 0.17 0.63 -0.75 4.49 4.53 2dicA11 SER 3 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.96 2dicA11 SER 3 HB3 -0.01 0.08 -0.21 -0.04 3.93 3.76 2dicA11 GLY 4 H -0.01 0.20 0.07 -0.55 8.43 8.14 2dicA11 GLY 4 HA2 -0.01 0.02 0.32 -0.51 4.01 3.84 2dicA11 GLY 4 HA3 -0.00 0.08 0.61 -0.51 4.01 4.18 2dicA11 SER 5 H -0.00 0.25 0.22 -0.55 8.46 8.39 2dicA11 SER 5 HA -0.00 0.03 0.31 -0.75 4.49 4.08 2dicA11 SER 5 HB2 -0.01 0.11 -0.30 -0.04 3.95 3.70 2dicA11 SER 5 HB3 -0.01 0.03 0.11 -0.04 3.93 4.02 2dicA11 SER 6 H -0.00 0.01 -0.23 -0.55 8.46 7.69 2dicA11 SER 6 HA 0.00 -0.04 0.26 -0.75 4.49 3.96 2dicA11 SER 6 HB2 0.00 -0.05 -0.01 -0.04 3.95 3.85 2dicA11 SER 6 HB3 0.00 0.15 -0.04 -0.04 3.93 3.99 2dicA11 GLY 7 H -0.00 0.15 -0.44 -0.55 8.43 7.59 2dicA11 GLY 7 HA2 0.00 0.21 0.87 -0.51 4.01 4.59 2dicA11 GLY 7 HA3 -0.01 0.05 0.30 -0.51 4.01 3.84 2dicA11 GLY 8 H 0.01 0.07 -0.20 -0.55 8.43 7.76 2dicA11 GLY 8 HA2 0.01 -0.04 0.47 -0.51 4.01 3.95 2dicA11 GLY 8 HA3 0.01 -0.00 0.33 -0.51 4.01 3.84 2dicA11 CYS 9 H 0.02 0.04 0.28 -0.55 8.50 8.28 2dicA11 CYS 9 HA 0.09 0.24 0.73 -0.75 4.58 4.88 2dicA11 CYS 9 HB2 0.28 -0.10 -0.10 -0.04 2.97 3.00 2dicA11 CYS 9 HB3 -0.02 0.22 0.00 -0.04 2.97 3.14 2dicA11 GLN 10 H 0.18 0.45 0.13 -0.55 8.47 8.68 2dicA11 GLN 10 HA 0.07 0.23 0.96 -0.75 4.36 4.86 2dicA11 GLN 10 HB2 0.04 0.17 0.19 -0.04 2.15 2.52 2dicA11 GLN 10 HB3 0.03 -0.20 0.11 -0.04 2.02 1.91 2dicA11 GLN 10 HG2 0.03 -0.04 -0.04 -0.04 2.40 2.31 2dicA11 GLN 10 HG3 0.04 0.08 -0.10 -0.04 2.39 2.37 2dicA11 GLN 10 HE21 0.02 -0.09 -0.04 -0.04 6.97 6.82 2dicA11 GLN 10 HE22 0.03 0.03 -0.02 -0.04 7.69 7.68 2dicA11 PRO 11 HA 0.05 0.05 0.35 -0.51 4.44 4.38 2dicA11 PRO 11 HB2 0.08 0.10 -0.23 -0.04 2.28 2.19 2dicA11 PRO 11 HB3 0.14 -0.01 -0.00 -0.04 2.02 2.11 2dicA11 PRO 11 HG2 0.06 0.09 -0.07 -0.04 2.03 2.07 2dicA11 PRO 11 HG3 0.07 0.03 -0.03 -0.04 2.03 2.06 2dicA11 PRO 11 HD2 0.07 0.16 0.16 -0.04 3.68 4.03 2dicA11 PRO 11 HD3 0.11 0.17 -0.19 -0.04 3.65 3.70 2dicA11 SER 12 H 0.03 0.01 -0.68 -0.55 8.46 7.27 2dicA11 SER 12 HA 0.02 0.23 0.77 -0.75 4.49 4.76 2dicA11 SER 12 HB2 0.02 -0.00 -0.02 -0.04 3.95 3.90 2dicA11 SER 12 HB3 0.02 0.05 0.08 -0.04 3.93 4.04 2dicA11 ARG 13 H -0.00 0.17 -0.11 -0.55 8.46 7.97 2dicA11 ARG 13 HA -0.01 0.14 0.48 -0.75 4.34 4.20 2dicA11 ARG 13 HB2 -0.02 0.10 -0.04 -0.04 1.90 1.89 2dicA11 ARG 13 HB3 -0.02 -0.14 0.02 -0.04 1.80 1.62 2dicA11 ARG 13 HG2 0.00 0.03 -0.06 -0.04 1.67 1.60 2dicA11 ARG 13 HG3 0.01 -0.00 -0.05 -0.04 1.67 1.59 2dicA11 ARG 13 HD2 0.00 0.01 -0.26 -0.04 3.22 2.93 2dicA11 ARG 13 HD3 0.00 -0.03 -0.04 -0.04 3.22 3.12 2dicA11 VAL 14 H -0.05 0.00 -0.62 -0.55 8.24 7.03 2dicA11 VAL 14 HA -0.10 0.18 0.56 -0.75 4.13 4.01 2dicA11 VAL 14 HB -0.04 0.10 -0.09 -0.04 2.12 2.05 2dicA11 VAL 14 HG13 -0.10 -0.02 -0.18 -0.04 0.97 0.63 2dicA11 VAL 14 HG23 -0.30 -0.03 -0.04 -0.04 0.95 0.54 2dicA11 GLN 15 H -0.04 0.29 0.25 -0.55 8.47 8.42 2dicA11 GLN 15 HA 0.03 0.23 0.84 -0.75 4.36 4.70 2dicA11 GLN 15 HB2 -0.01 -0.16 0.14 -0.04 2.15 2.09 2dicA11 GLN 15 HB3 0.01 0.02 0.04 -0.04 2.02 2.04 2dicA11 GLN 15 HG2 0.01 0.19 -0.24 -0.04 2.40 2.32 2dicA11 GLN 15 HG3 -0.01 0.11 -0.24 -0.04 2.39 2.21 2dicA11 GLN 15 HE21 -0.01 0.02 0.03 -0.04 6.97 6.96 2dicA11 GLN 15 HE22 -0.00 -0.04 0.01 -0.04 7.69 7.61 2dicA11 ALA 16 H 0.00 0.29 0.10 -0.55 8.40 8.24 2dicA11 ALA 16 HA -0.05 0.26 1.05 -0.75 4.34 4.84 2dicA11 ALA 16 HB3 -0.49 0.00 -0.10 -0.04 1.41 0.78 2dicA11 GLN 17 H -0.01 0.61 0.29 -0.55 8.47 8.81 2dicA11 GLN 17 HA -0.06 0.16 0.66 -0.75 4.36 4.36 2dicA11 GLN 17 HB2 0.01 -0.03 0.10 -0.04 2.15 2.19 2dicA11 GLN 17 HB3 -0.00 0.11 -0.14 -0.04 2.02 1.95 2dicA11 GLN 17 HG2 0.00 0.00 -0.12 -0.04 2.40 2.24 2dicA11 GLN 17 HG3 0.01 -0.06 -0.04 -0.04 2.39 2.27 2dicA11 GLN 17 HE21 0.01 0.00 -0.07 -0.04 6.97 6.87 2dicA11 GLN 17 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.62 2dicA11 GLY 18 H 0.01 0.28 0.22 -0.55 8.43 8.39 2dicA11 GLY 18 HA2 0.03 0.08 0.37 -0.51 4.01 3.98 2dicA11 GLY 18 HA3 0.08 0.09 0.96 -0.51 4.01 4.62 2dicA11 PRO 19 HA 0.05 0.09 0.60 -0.51 4.44 4.66 2dicA11 PRO 19 HB2 0.04 0.15 0.12 -0.04 2.28 2.55 2dicA11 PRO 19 HB3 0.03 0.02 0.19 -0.04 2.02 2.23 2dicA11 PRO 19 HG2 0.04 0.17 0.32 -0.04 2.03 2.52 2dicA11 PRO 19 HG3 0.01 0.04 0.16 -0.04 2.03 2.20 2dicA11 PRO 19 HD2 0.07 0.14 0.37 -0.04 3.68 4.21 2dicA11 PRO 19 HD3 0.03 0.11 0.25 -0.04 3.65 4.00 2dicA11 GLY 20 H 0.13 0.60 0.18 -0.55 8.43 8.79 2dicA11 GLY 20 HA2 0.16 0.07 0.19 -0.51 4.01 3.91 2dicA11 GLY 20 HA3 0.38 0.03 -0.00 -0.51 4.01 3.91 2dicA11 LEU 21 H 0.05 -0.07 -1.20 -0.55 8.37 6.61 2dicA11 LEU 21 HA -0.06 0.21 0.64 -0.75 4.35 4.38 2dicA11 LEU 21 HB2 -0.07 -0.01 -0.08 -0.04 1.64 1.44 2dicA11 LEU 21 HB3 -0.11 0.06 -0.08 -0.04 1.64 1.48 2dicA11 LEU 21 HG -0.27 -0.12 -0.45 -0.04 1.64 0.76 2dicA11 LEU 21 HD13 -0.42 -0.01 -0.44 -0.04 0.93 0.02 2dicA11 LEU 21 HD23 -0.74 0.03 -0.25 -0.04 0.89 -0.11 2dicA11 LYS 22 H 0.03 0.10 0.08 -0.55 8.42 8.08 2dicA11 LYS 22 HA 0.03 0.09 0.66 -0.75 4.32 4.35 2dicA11 LYS 22 HB2 0.03 -0.04 0.33 -0.04 1.87 2.15 2dicA11 LYS 22 HB3 0.03 -0.03 0.07 -0.04 1.79 1.81 2dicA11 LYS 22 HG2 0.03 -0.02 0.08 -0.04 1.46 1.51 2dicA11 LYS 22 HG3 0.03 -0.00 0.10 -0.04 1.46 1.54 2dicA11 LYS 22 HD2 0.03 -0.04 -0.09 -0.04 1.69 1.55 2dicA11 LYS 22 HD3 0.02 -0.02 0.02 -0.04 1.68 1.67 2dicA11 LYS 22 HE2 0.02 -0.05 0.06 -0.04 2.99 2.98 2dicA11 LYS 22 HE3 0.02 -0.05 -0.00 -0.04 2.99 2.91 2dicA11 GLU 23 H 0.04 0.59 0.24 -0.55 8.60 8.92 2dicA11 GLU 23 HA -0.01 0.10 0.52 -0.75 4.29 4.14 2dicA11 GLU 23 HB2 -0.07 0.06 0.11 -0.04 2.09 2.14 2dicA11 GLU 23 HB3 -0.00 0.07 -0.16 -0.04 1.99 1.86 2dicA11 GLU 23 HG2 0.05 -0.10 -0.00 -0.04 2.34 2.25 2dicA11 GLU 23 HG3 0.09 0.01 -0.17 -0.04 2.34 2.24 2dicA11 ALA 24 H -0.08 0.42 0.07 -0.55 8.40 8.26 2dicA11 ALA 24 HA 0.07 0.17 0.79 -0.75 4.34 4.62 2dicA11 ALA 24 HB3 0.07 0.01 -0.06 -0.04 1.41 1.38 2dicA11 PHE 25 H 0.07 0.26 0.13 -0.55 8.34 8.24 2dicA11 PHE 25 HA -0.02 0.20 0.83 -0.75 4.62 4.88 2dicA11 PHE 25 HB2 -0.05 -0.04 -0.11 -0.04 3.15 2.91 2dicA11 PHE 25 HB3 -0.03 0.01 0.01 -0.04 3.06 3.01 2dicA11 PHE 25 HD2 -0.02 -0.07 -0.35 -0.04 7.28 6.80 2dicA11 PHE 25 HE2 -0.00 0.01 -0.21 -0.04 7.38 7.13 2dicA11 PHE 25 HZ -0.00 -0.02 -0.09 -0.04 7.32 7.17 2dicA11 THR 26 H 0.17 0.49 0.17 -0.55 8.28 8.56 2dicA11 THR 26 HA -0.01 0.02 0.33 -0.75 4.39 3.98 2dicA11 THR 26 HB 0.07 0.07 -0.30 -0.04 4.32 4.12 2dicA11 THR 26 HG23 0.06 -0.01 -0.48 -0.04 1.22 0.74 2dicA11 ASN 27 H -0.09 0.34 0.01 -0.55 8.53 8.25 2dicA11 ASN 27 HA -0.11 0.13 0.30 -0.75 4.76 4.32 2dicA11 ASN 27 HB2 0.03 0.17 -0.06 -0.04 2.88 2.98 2dicA11 ASN 27 HB3 0.03 -0.05 0.20 -0.04 2.79 2.93 2dicA11 ASN 27 HD21 0.26 -0.01 0.03 -0.04 7.03 7.27 2dicA11 ASN 27 HD22 0.14 -0.03 0.04 -0.04 7.74 7.85 2dicA11 LYS 28 H -0.06 0.20 -0.41 -0.55 8.42 7.61 2dicA11 LYS 28 HA -0.06 0.21 0.88 -0.75 4.32 4.60 2dicA11 LYS 28 HB2 0.07 -0.09 -0.24 -0.04 1.87 1.58 2dicA11 LYS 28 HB3 -0.03 0.05 -0.12 -0.04 1.79 1.65 2dicA11 LYS 28 HG2 -0.06 0.08 -0.11 -0.04 1.46 1.33 2dicA11 LYS 28 HG3 0.02 0.06 -0.29 -0.04 1.46 1.21 2dicA11 LYS 28 HD2 -0.32 -0.05 -0.06 -0.04 1.69 1.22 2dicA11 LYS 28 HD3 -0.23 -0.02 -0.11 -0.04 1.68 1.28 2dicA11 LYS 28 HE2 -0.11 0.07 0.00 -0.04 2.99 2.91 2dicA11 LYS 28 HE3 -0.16 -0.03 -0.02 -0.04 2.99 2.75 2dicA11 PRO 29 HA -0.16 0.09 0.44 -0.51 4.44 4.30 2dicA11 PRO 29 HB2 -0.09 -0.02 0.00 -0.04 2.28 2.13 2dicA11 PRO 29 HB3 -0.08 0.03 0.06 -0.04 2.02 1.98 2dicA11 PRO 29 HG2 -0.07 0.01 0.15 -0.04 2.03 2.07 2dicA11 PRO 29 HG3 -0.06 0.03 0.08 -0.04 2.03 2.04 2dicA11 PRO 29 HD2 -0.07 0.08 0.20 -0.04 3.68 3.84 2dicA11 PRO 29 HD3 -0.07 0.18 0.17 -0.04 3.65 3.89 2dicA11 ASN 30 H -0.38 0.52 0.40 -0.55 8.53 8.52 2dicA11 ASN 30 HA -0.18 0.12 1.03 -0.75 4.76 4.97 2dicA11 ASN 30 HB2 -1.81 -0.02 0.17 -0.04 2.88 1.18 2dicA11 ASN 30 HB3 -0.29 -0.00 0.06 -0.04 2.79 2.52 2dicA11 ASN 30 HD21 -0.96 0.17 0.17 -0.04 7.03 6.37 2dicA11 ASN 30 HD22 -0.23 0.06 0.21 -0.04 7.74 7.74 2dicA11 VAL 31 H -0.07 0.17 0.22 -0.55 8.24 8.02 2dicA11 VAL 31 HA -0.13 0.46 1.11 -0.75 4.13 4.82 2dicA11 VAL 31 HB -0.21 -0.03 0.06 -0.04 2.12 1.91 2dicA11 VAL 31 HG13 -0.12 0.02 -0.25 -0.04 0.97 0.57 2dicA11 VAL 31 HG23 -0.06 -0.00 -0.14 -0.04 0.95 0.71 2dicA11 PHE 32 H -0.56 0.32 0.28 -0.55 8.34 7.84 2dicA11 PHE 32 HA -0.03 0.03 0.72 -0.75 4.62 4.59 2dicA11 PHE 32 HB2 -0.08 0.10 -0.17 -0.04 3.15 2.96 2dicA11 PHE 32 HB3 -0.02 -0.07 -0.29 -0.04 3.06 2.64 2dicA11 PHE 32 HD2 0.02 -0.04 -0.43 -0.04 7.28 6.79 2dicA11 PHE 32 HE2 0.12 -0.01 -0.22 -0.04 7.38 7.23 2dicA11 PHE 32 HZ 0.03 -0.02 -0.21 -0.04 7.32 7.07 2dicA11 THR 33 H 0.10 0.65 0.42 -0.55 8.28 8.91 2dicA11 THR 33 HA -0.03 0.11 0.89 -0.75 4.39 4.61 2dicA11 THR 33 HB 0.02 0.04 0.20 -0.04 4.32 4.53 2dicA11 THR 33 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.10 2dicA11 VAL 34 H -0.01 0.40 0.35 -0.55 8.24 8.43 2dicA11 VAL 34 HA 0.03 0.46 1.19 -0.75 4.13 5.06 2dicA11 VAL 34 HB 0.02 0.01 0.19 -0.04 2.12 2.30 2dicA11 VAL 34 HG13 0.01 -0.02 -0.24 -0.04 0.97 0.68 2dicA11 VAL 34 HG23 0.21 0.01 -0.25 -0.04 0.95 0.88 2dicA11 VAL 35 H -0.01 0.58 0.28 -0.55 8.24 8.54 2dicA11 VAL 35 HA -0.02 0.09 0.89 -0.75 4.13 4.34 2dicA11 VAL 35 HB -0.02 0.05 0.27 -0.04 2.12 2.38 2dicA11 VAL 35 HG13 -0.02 -0.00 0.05 -0.04 0.97 0.96 2dicA11 VAL 35 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.88 2dicA11 THR 36 H -0.04 0.26 0.19 -0.55 8.28 8.14 2dicA11 THR 36 HA -0.15 0.17 0.83 -0.75 4.39 4.48 2dicA11 THR 36 HB -0.30 0.00 0.05 -0.04 4.32 4.04 2dicA11 THR 36 HG23 -0.17 -0.00 -0.35 -0.04 1.22 0.65 2dicA11 ARG 37 H -0.03 0.12 -0.11 -0.55 8.46 7.88 2dicA11 ARG 37 HA -0.00 0.13 0.42 -0.75 4.34 4.13 2dicA11 ARG 37 HB2 -0.01 -0.05 0.13 -0.04 1.90 1.92 2dicA11 ARG 37 HB3 -0.00 0.05 -0.00 -0.04 1.80 1.81 2dicA11 ARG 37 HG2 -0.00 -0.03 0.09 -0.04 1.67 1.69 2dicA11 ARG 37 HG3 -0.01 0.07 0.16 -0.04 1.67 1.85 2dicA11 ARG 37 HD2 -0.00 -0.01 0.05 -0.04 3.22 3.22 2dicA11 ARG 37 HD3 -0.00 0.04 0.11 -0.04 3.22 3.32 2dicA11 GLY 38 H -0.02 0.07 -0.13 -0.55 8.43 7.81 2dicA11 GLY 38 HA2 0.00 0.16 0.53 -0.51 4.01 4.19 2dicA11 GLY 38 HA3 -0.01 0.04 0.24 -0.51 4.01 3.77 2dicA11 ALA 39 H -0.06 -0.00 -0.31 -0.55 8.40 7.48 2dicA11 ALA 39 HA -0.02 0.09 0.37 -0.75 4.34 4.02 2dicA11 ALA 39 HB3 -0.37 -0.01 -0.10 -0.04 1.41 0.90 2dicA11 GLY 40 H 0.04 0.28 -0.53 -0.55 8.43 7.68 2dicA11 GLY 40 HA2 0.07 0.08 0.20 -0.51 4.01 3.84 2dicA11 GLY 40 HA3 0.11 0.15 0.94 -0.51 4.01 4.69 2dicA11 ILE 41 H 0.09 0.27 0.09 -0.55 8.25 8.14 2dicA11 ILE 41 HA 0.11 0.16 0.90 -0.75 4.18 4.59 2dicA11 ILE 41 HB 0.01 0.03 0.05 -0.04 1.89 1.94 2dicA11 ILE 41 HG12 0.04 0.04 -0.08 -0.04 1.49 1.45 2dicA11 ILE 41 HG13 0.05 -0.08 -0.45 -0.04 1.21 0.69 2dicA11 ILE 41 HG23 -0.01 -0.03 -0.07 -0.04 0.93 0.79 2dicA11 ILE 41 HD13 0.02 0.00 -0.05 -0.04 0.88 0.81 2dicA11 GLY 42 H -0.10 0.26 0.11 -0.55 8.43 8.16 2dicA11 GLY 42 HA2 -0.20 0.09 0.34 -0.51 4.01 3.73 2dicA11 GLY 42 HA3 -0.57 0.07 0.26 -0.51 4.01 3.26 2dicA11 GLY 43 H -0.20 0.18 0.14 -0.55 8.43 8.00 2dicA11 GLY 43 HA2 -0.08 0.07 0.55 -0.51 4.01 4.04 2dicA11 GLY 43 HA3 -0.09 0.09 0.37 -0.51 4.01 3.87 2dicA11 LEU 44 H 0.00 0.18 0.27 -0.55 8.37 8.27 2dicA11 LEU 44 HA 0.14 0.12 0.70 -0.75 4.35 4.56 2dicA11 LEU 44 HB2 0.29 0.03 0.04 -0.04 1.64 1.96 2dicA11 LEU 44 HB3 0.10 -0.02 0.15 -0.04 1.64 1.83 2dicA11 LEU 44 HG 0.11 -0.01 -0.35 -0.04 1.64 1.35 2dicA11 LEU 44 HD13 0.19 0.01 -0.18 -0.04 0.93 0.92 2dicA11 LEU 44 HD23 0.08 -0.00 -0.10 -0.04 0.89 0.83 2dicA11 GLY 45 H 0.07 0.67 0.28 -0.55 8.43 8.90 2dicA11 GLY 45 HA2 0.04 0.16 0.94 -0.51 4.01 4.63 2dicA11 GLY 45 HA3 0.02 0.03 0.31 -0.51 4.01 3.86 2dicA11 ILE 46 H 0.07 0.20 0.01 -0.55 8.25 7.98 2dicA11 ILE 46 HA 0.09 0.32 1.04 -0.75 4.18 4.87 2dicA11 ILE 46 HB 0.13 -0.04 0.08 -0.04 1.89 2.02 2dicA11 ILE 46 HG12 0.15 0.03 -0.17 -0.04 1.49 1.45 2dicA11 ILE 46 HG13 0.12 -0.10 -0.29 -0.04 1.21 0.89 2dicA11 ILE 46 HG23 0.29 0.03 -0.26 -0.04 0.93 0.95 2dicA11 ILE 46 HD13 0.23 0.00 -0.18 -0.04 0.88 0.90 2dicA11 THR 47 H 0.06 0.84 0.31 -0.55 8.28 8.94 2dicA11 THR 47 HA 0.06 0.18 0.93 -0.75 4.39 4.81 2dicA11 THR 47 HB 0.04 -0.00 0.06 -0.04 4.32 4.38 2dicA11 THR 47 HG23 0.04 -0.01 -0.18 -0.04 1.22 1.04 2dicA11 VAL 48 H 0.04 0.22 0.18 -0.55 8.24 8.14 2dicA11 VAL 48 HA -0.01 0.21 0.96 -0.75 4.13 4.53 2dicA11 VAL 48 HB 0.01 -0.04 0.02 -0.04 2.12 2.07 2dicA11 VAL 48 HG13 0.00 -0.00 -0.23 -0.04 0.97 0.70 2dicA11 VAL 48 HG23 -0.25 0.01 -0.31 -0.04 0.95 0.36 2dicA11 GLU 49 H 0.03 0.41 0.25 -0.55 8.60 8.74 2dicA11 GLU 49 HA 0.02 0.19 1.00 -0.75 4.29 4.75 2dicA11 GLU 49 HB2 -0.01 0.06 0.14 -0.04 2.09 2.24 2dicA11 GLU 49 HB3 -0.04 0.03 0.02 -0.04 1.99 1.96 2dicA11 GLU 49 HG2 0.02 0.00 -0.22 -0.04 2.34 2.10 2dicA11 GLU 49 HG3 0.01 -0.00 -0.04 -0.04 2.34 2.26 2dicA11 GLY 50 H -0.09 0.26 0.20 -0.55 8.43 8.26 2dicA11 GLY 50 HA2 -0.40 0.15 0.37 -0.51 4.01 3.62 2dicA11 GLY 50 HA3 -1.10 0.10 0.44 -0.51 4.01 2.93 2dicA11 PRO 51 HA -0.07 0.08 0.41 -0.51 4.44 4.35 2dicA11 PRO 51 HB2 0.00 0.03 0.02 -0.04 2.28 2.29 2dicA11 PRO 51 HB3 -0.06 0.01 0.11 -0.04 2.02 2.03 2dicA11 PRO 51 HG2 0.02 0.06 -0.18 -0.04 2.03 1.89 2dicA11 PRO 51 HG3 -0.07 0.09 -0.06 -0.04 2.03 1.94 2dicA11 PRO 51 HD2 -1.38 0.13 0.05 -0.04 3.68 2.44 2dicA11 PRO 51 HD3 -0.43 0.16 0.10 -0.04 3.65 3.44 2dicA11 SER 52 H -0.02 0.11 -0.67 -0.55 8.46 7.33 2dicA11 SER 52 HA 0.12 0.13 0.54 -0.75 4.49 4.52 2dicA11 SER 52 HB2 0.28 0.05 -0.01 -0.04 3.95 4.23 2dicA11 SER 52 HB3 0.19 0.12 -0.35 -0.04 3.93 3.85 2dicA11 GLU 53 H 0.18 0.16 0.07 -0.55 8.60 8.46 2dicA11 GLU 53 HA 0.16 0.09 0.56 -0.75 4.29 4.35 2dicA11 GLU 53 HB2 0.10 -0.01 0.11 -0.04 2.09 2.25 2dicA11 GLU 53 HB3 0.17 -0.01 0.15 -0.04 1.99 2.26 2dicA11 GLU 53 HG2 0.14 0.15 -0.12 -0.04 2.34 2.46 2dicA11 GLU 53 HG3 0.09 -0.01 0.04 -0.04 2.34 2.43 2dicA11 SER 54 H 0.17 0.19 0.16 -0.55 8.46 8.43 2dicA11 SER 54 HA -0.07 0.24 0.51 -0.75 4.49 4.42 2dicA11 SER 54 HB2 0.09 -0.01 -0.08 -0.04 3.95 3.91 2dicA11 SER 54 HB3 0.08 -0.10 -0.41 -0.04 3.93 3.45 2dicA11 LYS 55 H -0.13 0.58 0.20 -0.55 8.42 8.52 2dicA11 LYS 55 HA 0.10 0.09 0.59 -0.75 4.32 4.35 2dicA11 LYS 55 HB2 -0.03 0.04 0.24 -0.04 1.87 2.08 2dicA11 LYS 55 HB3 0.04 0.01 0.04 -0.04 1.79 1.85 2dicA11 LYS 55 HG2 0.17 0.01 0.01 -0.04 1.46 1.61 2dicA11 LYS 55 HG3 0.34 0.05 0.04 -0.04 1.46 1.85 2dicA11 LYS 55 HD2 0.08 -0.01 -0.01 -0.04 1.69 1.71 2dicA11 LYS 55 HD3 0.14 -0.02 -0.00 -0.04 1.68 1.76 2dicA11 LYS 55 HE2 0.16 0.03 0.02 -0.04 2.99 3.16 2dicA11 LYS 55 HE3 0.11 -0.02 -0.01 -0.04 2.99 3.02 2dicA11 ILE 56 H 0.08 0.24 0.28 -0.55 8.25 8.30 2dicA11 ILE 56 HA 0.11 0.33 0.89 -0.75 4.18 4.76 2dicA11 ILE 56 HB 0.08 -0.03 0.17 -0.04 1.89 2.06 2dicA11 ILE 56 HG12 0.17 0.05 -0.13 -0.04 1.49 1.53 2dicA11 ILE 56 HG13 0.12 -0.05 -0.17 -0.04 1.21 1.07 2dicA11 ILE 56 HG23 0.08 0.05 -0.10 -0.04 0.93 0.92 2dicA11 ILE 56 HD13 0.07 0.01 -0.02 -0.04 0.88 0.90 2dicA11 ASN 57 H 0.04 0.62 0.29 -0.55 8.53 8.94 2dicA11 ASN 57 HA 0.02 0.08 0.79 -0.75 4.76 4.90 2dicA11 ASN 57 HB2 -0.01 -0.03 0.01 -0.04 2.88 2.81 2dicA11 ASN 57 HB3 -0.01 0.02 -0.03 -0.04 2.79 2.73 2dicA11 ASN 57 HD21 0.01 0.03 -0.35 -0.04 7.03 6.68 2dicA11 ASN 57 HD22 0.02 -0.03 -0.23 -0.04 7.74 7.46 2dicA11 CYS 58 H 0.01 0.14 0.16 -0.55 8.50 8.27 2dicA11 CYS 58 HA -0.03 0.19 0.85 -0.75 4.58 4.84 2dicA11 CYS 58 HB2 0.00 0.02 0.09 -0.04 2.97 3.05 2dicA11 CYS 58 HB3 0.02 0.01 0.13 -0.04 2.97 3.08 2dicA11 ARG 59 H -0.04 0.56 0.38 -0.55 8.46 8.81 2dicA11 ARG 59 HA -0.02 0.16 0.95 -0.75 4.34 4.67 2dicA11 ARG 59 HB2 -0.06 -0.01 0.05 -0.04 1.90 1.84 2dicA11 ARG 59 HB3 -0.04 0.00 -0.08 -0.04 1.80 1.64 2dicA11 ARG 59 HG2 -0.03 -0.00 -0.01 -0.04 1.67 1.59 2dicA11 ARG 59 HG3 -0.03 0.12 -0.34 -0.04 1.67 1.38 2dicA11 ARG 59 HD2 -0.06 0.01 -0.14 -0.04 3.22 2.98 2dicA11 ARG 59 HD3 -0.05 -0.04 -0.08 -0.04 3.22 3.01 2dicA11 ASP 60 H -0.01 0.19 0.15 -0.55 8.40 8.18 2dicA11 ASP 60 HA -0.00 0.11 0.78 -0.75 4.63 4.76 2dicA11 ASP 60 HB2 -0.00 0.03 0.08 -0.04 2.71 2.78 2dicA11 ASP 60 HB3 -0.00 0.00 0.17 -0.04 2.70 2.83 2dicA11 ASN 61 H -0.01 0.28 0.29 -0.55 8.53 8.55 2dicA11 ASN 61 HA -0.01 0.18 0.95 -0.75 4.76 5.13 2dicA11 ASN 61 HB2 -0.01 0.13 0.19 -0.04 2.88 3.15 2dicA11 ASN 61 HB3 -0.02 -0.02 0.01 -0.04 2.79 2.72 2dicA11 ASN 61 HD21 -0.04 0.00 -0.24 -0.04 7.03 6.72 2dicA11 ASN 61 HD22 -0.02 0.10 -0.29 -0.04 7.74 7.49 2dicA11 LYS 62 H -0.01 0.25 0.07 -0.55 8.42 8.17 2dicA11 LYS 62 HA 0.00 0.16 0.58 -0.75 4.32 4.31 2dicA11 LYS 62 HB2 -0.00 0.00 0.09 -0.04 1.87 1.92 2dicA11 LYS 62 HB3 -0.00 0.02 0.20 -0.04 1.79 1.96 2dicA11 LYS 62 HG2 0.00 0.02 0.05 -0.04 1.46 1.49 2dicA11 LYS 62 HG3 -0.00 0.00 0.04 -0.04 1.46 1.46 2dicA11 LYS 62 HD2 -0.00 -0.01 0.13 -0.04 1.69 1.77 2dicA11 LYS 62 HD3 0.00 0.03 0.04 -0.04 1.68 1.71 2dicA11 LYS 62 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 2dicA11 LYS 62 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 2dicA11 ASP 63 H -0.00 0.20 -0.65 -0.55 8.40 7.40 2dicA11 ASP 63 HA -0.00 0.25 0.93 -0.75 4.63 5.05 2dicA11 ASP 63 HB2 -0.01 -0.09 -0.05 -0.04 2.71 2.52 2dicA11 ASP 63 HB3 -0.01 0.05 -0.10 -0.04 2.70 2.60 2dicA11 GLY 64 H -0.00 -0.04 0.16 -0.55 8.43 8.00 2dicA11 GLY 64 HA2 0.00 0.08 0.30 -0.51 4.01 3.88 2dicA11 GLY 64 HA3 -0.00 0.17 0.74 -0.51 4.01 4.41 2dicA11 SER 65 H -0.00 0.22 0.34 -0.55 8.46 8.47 2dicA11 SER 65 HA -0.01 -0.06 0.56 -0.75 4.49 4.23 2dicA11 SER 65 HB2 -0.02 0.09 0.24 -0.04 3.95 4.23 2dicA11 SER 65 HB3 -0.01 0.16 0.12 -0.04 3.93 4.16 2dicA11 CYS 66 H -0.02 0.63 0.43 -0.55 8.50 8.99 2dicA11 CYS 66 HA -0.02 0.14 1.07 -0.75 4.58 5.02 2dicA11 CYS 66 HB2 0.01 -0.00 0.08 -0.04 2.97 3.01 2dicA11 CYS 66 HB3 0.00 0.04 0.02 -0.04 2.97 2.99 2dicA11 SER 67 H -0.06 0.39 0.33 -0.55 8.46 8.59 2dicA11 SER 67 HA -0.19 0.26 1.12 -0.75 4.49 4.93 2dicA11 SER 67 HB2 -0.08 0.01 0.11 -0.04 3.95 3.95 2dicA11 SER 67 HB3 -0.13 0.02 -0.02 -0.04 3.93 3.77 2dicA11 ALA 68 H -0.57 0.29 0.24 -0.55 8.40 7.81 2dicA11 ALA 68 HA -0.17 0.21 0.95 -0.75 4.34 4.57 2dicA11 ALA 68 HB3 -0.26 0.02 -0.06 -0.04 1.41 1.06 2dicA11 GLU 69 H -0.09 0.51 0.27 -0.55 8.60 8.74 2dicA11 GLU 69 HA -0.10 0.36 1.15 -0.75 4.29 4.94 2dicA11 GLU 69 HB2 -0.10 0.01 -0.01 -0.04 2.09 1.95 2dicA11 GLU 69 HB3 -0.12 -0.09 -0.06 -0.04 1.99 1.68 2dicA11 GLU 69 HG2 -0.03 -0.08 0.10 -0.04 2.34 2.29 2dicA11 GLU 69 HG3 -0.05 -0.02 -0.06 -0.04 2.34 2.17 2dicA11 TYR 70 H -0.24 0.60 0.39 -0.55 8.29 8.49 2dicA11 TYR 70 HA -0.02 0.36 0.62 -0.75 4.56 4.77 2dicA11 TYR 70 HB2 -0.00 -0.09 -0.20 -0.04 3.06 2.73 2dicA11 TYR 70 HB3 0.08 0.01 -0.35 -0.04 2.98 2.68 2dicA11 TYR 70 HD2 0.09 -0.05 -0.30 -0.04 7.15 6.86 2dicA11 TYR 70 HE2 -0.01 -0.03 -0.14 -0.04 6.85 6.63 2dicA11 ILE 71 H 0.03 0.14 -0.05 -0.55 8.25 7.82 2dicA11 ILE 71 HA -0.18 0.37 0.91 -0.75 4.18 4.52 2dicA11 ILE 71 HB -0.18 -0.07 0.14 -0.04 1.89 1.74 2dicA11 ILE 71 HG12 -0.14 0.07 -0.50 -0.04 1.49 0.88 2dicA11 ILE 71 HG13 -0.13 -0.10 -0.76 -0.04 1.21 0.18 2dicA11 ILE 71 HG23 -0.22 0.01 -0.18 -0.04 0.93 0.50 2dicA11 ILE 71 HD13 -0.07 -0.00 -0.14 -0.04 0.88 0.63 2dicA11 PRO 72 HA -0.18 0.06 0.32 -0.51 4.44 4.14 2dicA11 PRO 72 HB2 -0.17 -0.01 -0.04 -0.04 2.28 2.02 2dicA11 PRO 72 HB3 -0.60 0.07 0.01 -0.04 2.02 1.46 2dicA11 PRO 72 HG2 -0.12 -0.06 0.08 -0.04 2.03 1.88 2dicA11 PRO 72 HG3 -0.20 0.06 -0.05 -0.04 2.03 1.80 2dicA11 PRO 72 HD2 -0.14 0.27 0.32 -0.04 3.68 4.08 2dicA11 PRO 72 HD3 0.08 0.13 -0.00 -0.04 3.65 3.81 2dicA11 PHE 73 H 0.14 0.07 0.06 -0.55 8.34 8.06 2dicA11 PHE 73 HA 0.05 0.20 0.87 -0.75 4.62 4.98 2dicA11 PHE 73 HB2 0.08 -0.04 -0.03 -0.04 3.15 3.11 2dicA11 PHE 73 HB3 0.05 0.01 0.07 -0.04 3.06 3.15 2dicA11 PHE 73 HD2 0.06 -0.00 -0.03 -0.04 7.28 7.26 2dicA11 PHE 73 HE2 0.04 0.04 0.03 -0.04 7.38 7.45 2dicA11 PHE 73 HZ 0.03 -0.05 0.01 -0.04 7.32 7.28 2dicA11 ALA 74 H 0.22 -0.03 0.06 -0.55 8.40 8.10 2dicA11 ALA 74 HA 0.13 0.20 0.69 -0.75 4.34 4.62 2dicA11 ALA 74 HB3 0.15 0.00 -0.14 -0.04 1.41 1.38 2dicA11 PRO 75 HA 0.10 0.12 0.40 -0.51 4.44 4.55 2dicA11 PRO 75 HB2 0.05 0.04 0.03 -0.04 2.28 2.35 2dicA11 PRO 75 HB3 0.05 -0.05 0.01 -0.04 2.02 1.99 2dicA11 PRO 75 HG2 0.06 0.03 0.09 -0.04 2.03 2.16 2dicA11 PRO 75 HG3 0.06 0.02 0.06 -0.04 2.03 2.13 2dicA11 PRO 75 HD2 0.09 0.10 0.21 -0.04 3.68 4.04 2dicA11 PRO 75 HD3 0.08 0.12 0.08 -0.04 3.65 3.90 2dicA11 GLY 76 H 0.14 0.36 0.36 -0.55 8.43 8.75 2dicA11 GLY 76 HA2 0.05 0.02 0.32 -0.51 4.01 3.88 2dicA11 GLY 76 HA3 0.06 0.13 0.61 -0.51 4.01 4.29 2dicA11 ASP 77 H -0.02 0.15 0.15 -0.55 8.40 8.13 2dicA11 ASP 77 HA 0.08 0.14 0.82 -0.75 4.63 4.92 2dicA11 ASP 77 HB2 -0.00 0.05 0.00 -0.04 2.71 2.72 2dicA11 ASP 77 HB3 -0.00 -0.02 0.06 -0.04 2.70 2.70 2dicA11 TYR 78 H 0.23 0.39 0.28 -0.55 8.29 8.64 2dicA11 TYR 78 HA -0.03 0.29 1.05 -0.75 4.56 5.12 2dicA11 TYR 78 HB2 -0.05 0.11 0.14 -0.04 3.06 3.21 2dicA11 TYR 78 HB3 -0.11 -0.05 0.01 -0.04 2.98 2.80 2dicA11 TYR 78 HD2 -0.03 0.05 -0.26 -0.04 7.15 6.87 2dicA11 TYR 78 HE2 0.03 0.12 -0.13 -0.04 6.85 6.82 2dicA11 ASP 79 H 0.02 0.48 0.26 -0.55 8.40 8.62 2dicA11 ASP 79 HA 0.02 0.29 0.80 -0.75 4.63 4.99 2dicA11 ASP 79 HB2 -0.02 -0.02 0.06 -0.04 2.71 2.70 2dicA11 ASP 79 HB3 -0.00 -0.03 -0.11 -0.04 2.70 2.51 2dicA11 VAL 80 H 0.03 0.53 0.15 -0.55 8.24 8.40 2dicA11 VAL 80 HA -0.05 0.16 0.70 -0.75 4.13 4.19 2dicA11 VAL 80 HB -0.01 -0.09 0.19 -0.04 2.12 2.17 2dicA11 VAL 80 HG13 -0.24 0.02 -0.23 -0.04 0.97 0.48 2dicA11 VAL 80 HG23 -0.27 0.07 -0.06 -0.04 0.95 0.66 2dicA11 ASN 81 H 0.03 0.58 0.32 -0.55 8.53 8.92 2dicA11 ASN 81 HA 0.13 0.05 0.73 -0.75 4.76 4.91 2dicA11 ASN 81 HB2 0.07 -0.05 0.10 -0.04 2.88 2.95 2dicA11 ASN 81 HB3 0.13 0.01 -0.06 -0.04 2.79 2.84 2dicA11 ASN 81 HD21 0.04 0.08 0.01 -0.04 7.03 7.12 2dicA11 ASN 81 HD22 0.02 -0.03 -0.07 -0.04 7.74 7.62 2dicA11 ILE 82 H 0.16 0.20 0.16 -0.55 8.25 8.23 2dicA11 ILE 82 HA 0.06 0.33 1.06 -0.75 4.18 4.88 2dicA11 ILE 82 HB 0.15 -0.02 0.03 -0.04 1.89 2.00 2dicA11 ILE 82 HG12 0.07 0.00 -0.25 -0.04 1.49 1.27 2dicA11 ILE 82 HG13 0.07 -0.04 -0.57 -0.04 1.21 0.63 2dicA11 ILE 82 HG23 0.09 -0.01 -0.22 -0.04 0.93 0.74 2dicA11 ILE 82 HD13 -0.17 0.01 -0.19 -0.04 0.88 0.49 2dicA11 THR 83 H 0.01 0.57 0.24 -0.55 8.28 8.56 2dicA11 THR 83 HA -0.07 0.20 1.11 -0.75 4.39 4.88 2dicA11 THR 83 HB -0.14 -0.05 -0.13 -0.04 4.32 3.95 2dicA11 THR 83 HG23 -0.74 -0.03 -0.41 -0.04 1.22 -0.01 2dicA11 TYR 84 H 0.11 0.38 0.14 -0.55 8.29 8.37 2dicA11 TYR 84 HA -0.01 0.17 0.80 -0.75 4.56 4.77 2dicA11 TYR 84 HB2 0.01 0.02 -0.08 -0.04 3.06 2.97 2dicA11 TYR 84 HB3 0.00 -0.05 0.02 -0.04 2.98 2.92 2dicA11 TYR 84 HD2 0.01 -0.05 -0.27 -0.04 7.15 6.80 2dicA11 TYR 84 HE2 0.01 0.02 -0.41 -0.04 6.85 6.43 2dicA11 GLY 85 H -0.17 0.79 0.03 -0.55 8.43 8.54 2dicA11 GLY 85 HA2 -0.16 -0.05 0.46 -0.51 4.01 3.75 2dicA11 GLY 85 HA3 -0.16 0.08 0.50 -0.51 4.01 3.92 2dicA11 GLY 86 H -0.02 0.49 -0.07 -0.55 8.43 8.28 2dicA11 GLY 86 HA2 -0.03 0.09 0.31 -0.51 4.01 3.87 2dicA11 GLY 86 HA3 -0.02 0.03 0.33 -0.51 4.01 3.85 2dicA11 ALA 87 H -0.00 0.10 0.02 -0.55 8.40 7.97 2dicA11 ALA 87 HA 0.05 0.23 0.83 -0.75 4.34 4.69 2dicA11 ALA 87 HB3 0.06 0.05 0.02 -0.04 1.41 1.49 2dicA11 HIS 88 H 0.15 0.18 0.15 -0.55 8.41 8.34 2dicA11 HIS 88 HA 0.05 0.19 1.00 -0.75 4.63 5.12 2dicA11 HIS 88 HB2 0.01 -0.05 0.14 -0.04 3.26 3.33 2dicA11 HIS 88 HB3 0.01 0.17 0.01 -0.04 3.20 3.34 2dicA11 HIS 88 HD2 0.01 -0.02 -0.11 -0.04 6.97 6.80 2dicA11 HIS 88 HE1 0.02 -0.05 -0.13 -0.04 7.75 7.54 2dicA11 ILE 89 H 0.10 0.33 0.28 -0.55 8.25 8.41 2dicA11 ILE 89 HA 0.07 0.28 0.52 -0.75 4.18 4.29 2dicA11 ILE 89 HB 0.08 0.16 -0.00 -0.04 1.89 2.08 2dicA11 ILE 89 HG12 0.16 0.15 0.07 -0.04 1.49 1.83 2dicA11 ILE 89 HG13 0.20 -0.16 -0.23 -0.04 1.21 0.99 2dicA11 ILE 89 HG23 0.05 -0.05 -0.04 -0.04 0.93 0.86 2dicA11 ILE 89 HD13 0.19 -0.01 -0.25 -0.04 0.88 0.77 2dicA11 PRO 90 HA -0.00 0.06 0.47 -0.51 4.44 4.45 2dicA11 PRO 90 HB2 0.02 0.02 0.23 -0.04 2.28 2.50 2dicA11 PRO 90 HB3 0.01 -0.02 0.17 -0.04 2.02 2.14 2dicA11 PRO 90 HG2 0.04 0.11 0.24 -0.04 2.03 2.38 2dicA11 PRO 90 HG3 0.03 -0.01 0.25 -0.04 2.03 2.25 2dicA11 PRO 90 HD2 0.05 0.20 0.34 -0.04 3.68 4.23 2dicA11 PRO 90 HD3 0.04 0.05 0.24 -0.04 3.65 3.94 2dicA11 GLY 91 H -0.10 0.32 0.37 -0.55 8.43 8.48 2dicA11 GLY 91 HA2 -0.30 0.00 0.32 -0.51 4.01 3.53 2dicA11 GLY 91 HA3 -0.01 0.08 0.49 -0.51 4.01 4.06 2dicA11 SER 92 H -0.13 0.30 0.18 -0.55 8.46 8.26 2dicA11 SER 92 HA -0.64 0.10 0.56 -0.75 4.49 3.75 2dicA11 SER 92 HB2 0.43 0.04 0.11 -0.04 3.95 4.49 2dicA11 SER 92 HB3 0.20 0.07 0.19 -0.04 3.93 4.34 2dicA11 PRO 93 HA 0.05 0.33 0.36 -0.51 4.44 4.66 2dicA11 PRO 93 HB2 -0.02 -0.03 -0.20 -0.04 2.28 1.98 2dicA11 PRO 93 HB3 0.01 0.01 -0.19 -0.04 2.02 1.80 2dicA11 PRO 93 HG2 -0.08 0.03 -0.01 -0.04 2.03 1.92 2dicA11 PRO 93 HG3 -0.06 0.01 -0.01 -0.04 2.03 1.93 2dicA11 PRO 93 HD2 -0.13 0.11 0.27 -0.04 3.68 3.90 2dicA11 PRO 93 HD3 -0.10 0.05 0.16 -0.04 3.65 3.71 2dicA11 PHE 94 H 0.19 0.22 0.23 -0.55 8.34 8.43 2dicA11 PHE 94 HA -0.05 0.25 1.03 -0.75 4.62 5.10 2dicA11 PHE 94 HB2 -0.15 -0.12 0.17 -0.04 3.15 3.02 2dicA11 PHE 94 HB3 -0.09 0.14 0.03 -0.04 3.06 3.09 2dicA11 PHE 94 HD2 -0.07 0.01 0.01 -0.04 7.28 7.19 2dicA11 PHE 94 HE2 -0.03 -0.05 -0.14 -0.04 7.38 7.12 2dicA11 PHE 94 HZ -0.02 -0.02 -0.21 -0.04 7.32 7.03 2dicA11 ARG 95 H -0.00 0.17 0.17 -0.55 8.46 8.25 2dicA11 ARG 95 HA 0.02 0.19 0.56 -0.75 4.34 4.36 2dicA11 ARG 95 HB2 -0.01 -0.03 0.09 -0.04 1.90 1.90 2dicA11 ARG 95 HB3 0.00 0.01 0.18 -0.04 1.80 1.95 2dicA11 ARG 95 HG2 0.00 -0.04 -0.03 -0.04 1.67 1.56 2dicA11 ARG 95 HG3 0.02 0.06 -0.32 -0.04 1.67 1.39 2dicA11 ARG 95 HD2 0.01 -0.07 -0.07 -0.04 3.22 3.05 2dicA11 ARG 95 HD3 0.02 0.11 -0.00 -0.04 3.22 3.30 2dicA11 VAL 96 H 0.05 0.36 0.30 -0.55 8.24 8.40 2dicA11 VAL 96 HA 0.03 0.33 0.75 -0.75 4.13 4.49 2dicA11 VAL 96 HB 0.03 -0.14 0.06 -0.04 2.12 2.02 2dicA11 VAL 96 HG13 0.08 0.02 -0.40 -0.04 0.97 0.63 2dicA11 VAL 96 HG23 0.02 0.05 -0.35 -0.04 0.95 0.63 2dicA11 PRO 97 HA 0.02 0.05 0.50 -0.51 4.44 4.51 2dicA11 PRO 97 HB2 -0.06 -0.01 0.02 -0.04 2.28 2.20 2dicA11 PRO 97 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.04 2dicA11 PRO 97 HG2 -0.05 -0.02 0.25 -0.04 2.03 2.17 2dicA11 PRO 97 HG3 -0.02 0.04 0.13 -0.04 2.03 2.14 2dicA11 PRO 97 HD2 0.01 0.30 0.17 -0.04 3.68 4.11 2dicA11 PRO 97 HD3 0.01 0.12 0.05 -0.04 3.65 3.79 2dicA11 VAL 98 H 0.05 0.54 0.38 -0.55 8.24 8.66 2dicA11 VAL 98 HA -0.15 0.18 0.52 -0.75 4.13 3.93 2dicA11 VAL 98 HB 0.08 -0.11 0.25 -0.04 2.12 2.30 2dicA11 VAL 98 HG13 -0.07 0.04 -0.49 -0.04 0.97 0.41 2dicA11 VAL 98 HG23 -0.24 0.02 -0.12 -0.04 0.95 0.56 2dicA11 LYS 99 H -0.46 0.52 0.20 -0.55 8.42 8.12 2dicA11 LYS 99 HA -0.08 0.13 0.81 -0.75 4.32 4.43 2dicA11 LYS 99 HB2 -0.60 0.04 -0.03 -0.04 1.87 1.24 2dicA11 LYS 99 HB3 -0.09 -0.01 0.05 -0.04 1.79 1.70 2dicA11 LYS 99 HG2 -0.12 -0.03 -0.11 -0.04 1.46 1.17 2dicA11 LYS 99 HG3 -0.26 0.01 -0.26 -0.04 1.46 0.91 2dicA11 LYS 99 HD2 -0.52 0.06 -0.00 -0.04 1.69 1.18 2dicA11 LYS 99 HD3 -0.13 -0.03 -0.04 -0.04 1.68 1.45 2dicA11 LYS 99 HE2 -0.08 -0.03 -0.01 -0.04 2.99 2.83 2dicA11 LYS 99 HE3 -0.09 -0.05 -0.04 -0.04 2.99 2.76 2dicA11 ASP 100 H 0.04 0.18 0.10 -0.55 8.40 8.17 2dicA11 ASP 100 HA 0.16 0.04 0.82 -0.75 4.63 4.90 2dicA11 ASP 100 HB2 0.07 0.07 0.01 -0.04 2.71 2.82 2dicA11 ASP 100 HB3 0.08 0.04 0.05 -0.04 2.70 2.83 2dicA11 VAL 101 H 0.19 0.18 0.14 -0.55 8.24 8.20 2dicA11 VAL 101 HA 0.08 0.05 0.31 -0.75 4.13 3.81 2dicA11 VAL 101 HB 0.01 -0.04 0.11 -0.04 2.12 2.16 2dicA11 VAL 101 HG13 -0.07 -0.00 -0.06 -0.04 0.97 0.79 2dicA11 VAL 101 HG23 -0.12 0.02 0.05 -0.04 0.95 0.86 2dicA11 VAL 102 H 0.06 0.06 -0.17 -0.55 8.24 7.64 2dicA11 VAL 102 HA 0.03 0.17 0.92 -0.75 4.13 4.50 2dicA11 VAL 102 HB 0.03 -0.03 0.03 -0.04 2.12 2.10 2dicA11 VAL 102 HG13 0.02 0.03 -0.10 -0.04 0.97 0.88 2dicA11 VAL 102 HG23 0.01 -0.02 -0.15 -0.04 0.95 0.75 2dicA11 ASP 103 H 0.03 0.14 0.12 -0.55 8.40 8.15 2dicA11 ASP 103 HA 0.04 0.19 0.82 -0.75 4.63 4.93 2dicA11 ASP 103 HB2 0.03 0.03 0.04 -0.04 2.71 2.77 2dicA11 ASP 103 HB3 0.04 0.03 -0.00 -0.04 2.70 2.72 2dicA11 PRO 104 HA 0.02 0.04 0.43 -0.51 4.44 4.42 2dicA11 PRO 104 HB2 0.02 0.02 0.03 -0.04 2.28 2.30 2dicA11 PRO 104 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 2dicA11 PRO 104 HG2 0.02 0.02 0.16 -0.04 2.03 2.18 2dicA11 PRO 104 HG3 0.02 0.04 0.11 -0.04 2.03 2.16 2dicA11 PRO 104 HD2 0.03 0.07 0.22 -0.04 3.68 3.95 2dicA11 PRO 104 HD3 0.03 0.19 0.21 -0.04 3.65 4.04 2dicA11 SER 105 H 0.01 0.23 0.14 -0.55 8.46 8.30 2dicA11 SER 105 HA 0.01 0.21 0.61 -0.75 4.49 4.58 2dicA11 SER 105 HB2 0.01 0.02 0.03 -0.04 3.95 3.97 2dicA11 SER 105 HB3 0.01 -0.01 0.04 -0.04 3.93 3.93