============================================================================= 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 -6.075 -14.849 -4.236 -99.200 -91.000 PHE 32 1.000 1.007 -0.423 -2.103 -99.200 -91.000 TYR 70 0.840 0.146 -6.323 0.137 -99.200 -91.000 PHE 73 1.000 4.931 -14.491 5.808 -99.200 -91.000 TYR 78 0.840 -3.149 -9.330 5.779 -99.200 -91.000 TYR 84 0.840 5.237 12.445 0.871 -99.200 -91.000 HIS 88 0.900 -2.032 7.395 8.938 -99.200 -91.000 PHE 94 1.000 -5.570 3.413 0.194 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dicA13 GLY 1 HA2 0.00 0.00 0.13 -0.51 4.01 3.64 2dicA13 GLY 1 HA3 0.00 -0.06 0.20 -0.51 4.01 3.65 2dicA13 SER 2 H 0.00 0.15 0.03 -0.55 8.46 8.10 2dicA13 SER 2 HA 0.00 0.13 0.73 -0.75 4.49 4.60 2dicA13 SER 2 HB2 0.00 0.01 0.17 -0.04 3.95 4.10 2dicA13 SER 2 HB3 0.00 0.03 0.04 -0.04 3.93 3.96 2dicA13 SER 3 H 0.00 0.31 0.11 -0.55 8.46 8.34 2dicA13 SER 3 HA 0.01 0.04 0.28 -0.75 4.49 4.06 2dicA13 SER 3 HB2 0.01 0.00 0.20 -0.04 3.95 4.12 2dicA13 SER 3 HB3 0.00 -0.01 0.04 -0.04 3.93 3.92 2dicA13 GLY 4 H 0.01 0.11 -0.68 -0.55 8.43 7.32 2dicA13 GLY 4 HA2 0.01 0.16 0.41 -0.51 4.01 4.08 2dicA13 GLY 4 HA3 0.01 -0.00 0.23 -0.51 4.01 3.73 2dicA13 SER 5 H 0.01 0.60 -0.56 -0.55 8.46 7.97 2dicA13 SER 5 HA 0.01 0.12 0.76 -0.75 4.49 4.63 2dicA13 SER 5 HB2 0.01 -0.03 -0.08 -0.04 3.95 3.81 2dicA13 SER 5 HB3 0.01 0.04 0.08 -0.04 3.93 4.03 2dicA13 SER 6 H 0.02 0.24 0.04 -0.55 8.46 8.21 2dicA13 SER 6 HA 0.02 0.03 0.28 -0.75 4.49 4.06 2dicA13 SER 6 HB2 0.03 0.01 0.06 -0.04 3.95 4.01 2dicA13 SER 6 HB3 0.03 -0.01 -0.06 -0.04 3.93 3.85 2dicA13 GLY 7 H 0.02 0.09 -0.41 -0.55 8.43 7.58 2dicA13 GLY 7 HA2 0.01 0.07 0.27 -0.51 4.01 3.85 2dicA13 GLY 7 HA3 0.01 0.04 0.72 -0.51 4.01 4.27 2dicA13 GLY 8 H 0.02 0.07 0.05 -0.55 8.43 8.01 2dicA13 GLY 8 HA2 0.02 0.23 0.98 -0.51 4.01 4.73 2dicA13 GLY 8 HA3 0.02 -0.04 0.34 -0.51 4.01 3.82 2dicA13 CYS 9 H 0.02 -0.02 0.13 -0.55 8.50 8.09 2dicA13 CYS 9 HA 0.10 0.14 0.34 -0.75 4.58 4.40 2dicA13 CYS 9 HB2 0.15 -0.04 -0.13 -0.04 2.97 2.91 2dicA13 CYS 9 HB3 0.00 0.08 0.05 -0.04 2.97 3.07 2dicA13 GLN 10 H 0.17 0.18 0.00 -0.55 8.47 8.28 2dicA13 GLN 10 HA 0.06 0.22 0.87 -0.75 4.36 4.76 2dicA13 GLN 10 HB2 0.04 0.14 0.27 -0.04 2.15 2.56 2dicA13 GLN 10 HB3 0.03 -0.21 0.12 -0.04 2.02 1.92 2dicA13 GLN 10 HG2 0.03 -0.02 -0.02 -0.04 2.40 2.35 2dicA13 GLN 10 HG3 0.04 0.25 -0.27 -0.04 2.39 2.37 2dicA13 GLN 10 HE21 0.03 0.20 0.06 -0.04 6.97 7.21 2dicA13 GLN 10 HE22 0.02 -0.07 0.01 -0.04 7.69 7.61 2dicA13 PRO 11 HA 0.08 0.05 0.34 -0.51 4.44 4.40 2dicA13 PRO 11 HB2 0.08 0.14 -0.24 -0.04 2.28 2.22 2dicA13 PRO 11 HB3 0.13 0.02 -0.01 -0.04 2.02 2.12 2dicA13 PRO 11 HG2 0.06 0.09 -0.08 -0.04 2.03 2.06 2dicA13 PRO 11 HG3 0.07 0.03 -0.05 -0.04 2.03 2.04 2dicA13 PRO 11 HD2 0.06 0.17 0.10 -0.04 3.68 3.97 2dicA13 PRO 11 HD3 0.10 0.13 -0.21 -0.04 3.65 3.63 2dicA13 SER 12 H 0.04 -0.01 -0.68 -0.55 8.46 7.27 2dicA13 SER 12 HA 0.03 0.24 0.78 -0.75 4.49 4.80 2dicA13 SER 12 HB2 0.02 0.05 0.06 -0.04 3.95 4.05 2dicA13 SER 12 HB3 0.03 -0.00 0.02 -0.04 3.93 3.94 2dicA13 ARG 13 H 0.00 0.14 -0.11 -0.55 8.46 7.94 2dicA13 ARG 13 HA -0.00 0.12 0.41 -0.75 4.34 4.12 2dicA13 ARG 13 HB2 -0.03 0.01 -0.16 -0.04 1.90 1.68 2dicA13 ARG 13 HB3 -0.02 -0.10 -0.03 -0.04 1.80 1.62 2dicA13 ARG 13 HG2 0.01 -0.13 -0.01 -0.04 1.67 1.50 2dicA13 ARG 13 HG3 0.01 0.19 -0.16 -0.04 1.67 1.67 2dicA13 ARG 13 HD2 0.00 -0.04 -0.04 -0.04 3.22 3.11 2dicA13 ARG 13 HD3 0.01 0.01 -0.08 -0.04 3.22 3.12 2dicA13 VAL 14 H -0.04 0.01 -0.70 -0.55 8.24 6.97 2dicA13 VAL 14 HA -0.09 0.19 0.62 -0.75 4.13 4.09 2dicA13 VAL 14 HB -0.03 0.10 -0.08 -0.04 2.12 2.06 2dicA13 VAL 14 HG13 -0.10 -0.02 -0.15 -0.04 0.97 0.65 2dicA13 VAL 14 HG23 -0.27 -0.03 -0.04 -0.04 0.95 0.56 2dicA13 GLN 15 H -0.03 0.41 0.26 -0.55 8.47 8.56 2dicA13 GLN 15 HA 0.05 0.24 0.84 -0.75 4.36 4.73 2dicA13 GLN 15 HB2 0.00 -0.13 0.11 -0.04 2.15 2.09 2dicA13 GLN 15 HB3 0.02 0.00 -0.01 -0.04 2.02 2.00 2dicA13 GLN 15 HG2 0.03 0.17 -0.08 -0.04 2.40 2.48 2dicA13 GLN 15 HG3 0.00 0.10 -0.36 -0.04 2.39 2.09 2dicA13 GLN 15 HE21 0.00 -0.05 -0.01 -0.04 6.97 6.87 2dicA13 GLN 15 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.61 2dicA13 ALA 16 H 0.04 0.27 0.12 -0.55 8.40 8.29 2dicA13 ALA 16 HA -0.03 0.27 1.13 -0.75 4.34 4.96 2dicA13 ALA 16 HB3 -0.52 0.00 -0.06 -0.04 1.41 0.80 2dicA13 GLN 17 H 0.03 0.80 0.37 -0.55 8.47 9.12 2dicA13 GLN 17 HA 0.01 0.24 0.81 -0.75 4.36 4.66 2dicA13 GLN 17 HB2 0.03 -0.07 0.17 -0.04 2.15 2.24 2dicA13 GLN 17 HB3 0.02 0.06 -0.15 -0.04 2.02 1.91 2dicA13 GLN 17 HG2 0.02 0.04 -0.04 -0.04 2.40 2.37 2dicA13 GLN 17 HG3 0.03 -0.10 -0.19 -0.04 2.39 2.09 2dicA13 GLN 17 HE21 0.01 -0.07 -0.05 -0.04 6.97 6.81 2dicA13 GLN 17 HE22 0.01 0.02 -0.04 -0.04 7.69 7.64 2dicA13 GLY 18 H 0.04 0.18 0.19 -0.55 8.43 8.29 2dicA13 GLY 18 HA2 0.04 0.06 0.41 -0.51 4.01 4.01 2dicA13 GLY 18 HA3 0.09 0.10 1.05 -0.51 4.01 4.73 2dicA13 PRO 19 HA 0.05 0.08 0.58 -0.51 4.44 4.65 2dicA13 PRO 19 HB2 0.03 0.19 0.10 -0.04 2.28 2.56 2dicA13 PRO 19 HB3 0.03 0.03 0.18 -0.04 2.02 2.21 2dicA13 PRO 19 HG2 0.03 0.06 0.28 -0.04 2.03 2.37 2dicA13 PRO 19 HG3 0.01 0.05 0.16 -0.04 2.03 2.21 2dicA13 PRO 19 HD2 0.06 0.14 0.31 -0.04 3.68 4.15 2dicA13 PRO 19 HD3 0.03 0.11 0.24 -0.04 3.65 3.98 2dicA13 GLY 20 H 0.12 0.52 0.20 -0.55 8.43 8.73 2dicA13 GLY 20 HA2 0.15 0.01 0.19 -0.51 4.01 3.85 2dicA13 GLY 20 HA3 0.36 0.06 -0.03 -0.51 4.01 3.89 2dicA13 LEU 21 H 0.07 -0.04 -1.22 -0.55 8.37 6.64 2dicA13 LEU 21 HA -0.02 0.18 0.65 -0.75 4.35 4.40 2dicA13 LEU 21 HB2 -0.02 0.05 -0.17 -0.04 1.64 1.46 2dicA13 LEU 21 HB3 -0.02 0.03 -0.07 -0.04 1.64 1.53 2dicA13 LEU 21 HG -0.23 -0.11 -0.41 -0.04 1.64 0.85 2dicA13 LEU 21 HD13 -0.38 0.03 -0.35 -0.04 0.93 0.20 2dicA13 LEU 21 HD23 -0.75 0.01 -0.23 -0.04 0.89 -0.13 2dicA13 LYS 22 H 0.06 0.08 0.10 -0.55 8.42 8.11 2dicA13 LYS 22 HA 0.06 0.07 0.62 -0.75 4.32 4.31 2dicA13 LYS 22 HB2 0.05 -0.07 0.31 -0.04 1.87 2.12 2dicA13 LYS 22 HB3 0.05 -0.04 0.08 -0.04 1.79 1.84 2dicA13 LYS 22 HG2 0.05 0.19 0.13 -0.04 1.46 1.79 2dicA13 LYS 22 HG3 0.04 -0.13 -0.01 -0.04 1.46 1.32 2dicA13 LYS 22 HD2 0.05 0.07 0.07 -0.04 1.69 1.84 2dicA13 LYS 22 HD3 0.05 -0.03 0.03 -0.04 1.68 1.68 2dicA13 LYS 22 HE2 0.03 -0.06 0.02 -0.04 2.99 2.94 2dicA13 LYS 22 HE3 0.04 0.01 0.03 -0.04 2.99 3.03 2dicA13 GLU 23 H 0.08 0.55 0.13 -0.55 8.60 8.81 2dicA13 GLU 23 HA 0.08 0.09 0.47 -0.75 4.29 4.17 2dicA13 GLU 23 HB2 0.11 0.05 0.10 -0.04 2.09 2.31 2dicA13 GLU 23 HB3 0.08 0.11 -0.17 -0.04 1.99 1.97 2dicA13 GLU 23 HG2 0.13 0.00 -0.13 -0.04 2.34 2.30 2dicA13 GLU 23 HG3 0.13 -0.03 -0.08 -0.04 2.34 2.33 2dicA13 ALA 24 H 0.08 0.41 0.07 -0.55 8.40 8.41 2dicA13 ALA 24 HA 0.15 0.15 0.78 -0.75 4.34 4.67 2dicA13 ALA 24 HB3 0.12 0.02 -0.07 -0.04 1.41 1.43 2dicA13 PHE 25 H 0.13 0.23 0.11 -0.55 8.34 8.27 2dicA13 PHE 25 HA -0.01 0.15 0.84 -0.75 4.62 4.84 2dicA13 PHE 25 HB2 -0.04 -0.04 -0.11 -0.04 3.15 2.92 2dicA13 PHE 25 HB3 -0.03 0.02 0.02 -0.04 3.06 3.02 2dicA13 PHE 25 HD2 -0.01 -0.11 -0.53 -0.04 7.28 6.60 2dicA13 PHE 25 HE2 -0.00 0.03 -0.18 -0.04 7.38 7.19 2dicA13 PHE 25 HZ 0.00 -0.01 -0.08 -0.04 7.32 7.18 2dicA13 THR 26 H 0.11 0.43 0.23 -0.55 8.28 8.50 2dicA13 THR 26 HA -0.00 0.05 0.39 -0.75 4.39 4.07 2dicA13 THR 26 HB 0.03 0.08 -0.26 -0.04 4.32 4.12 2dicA13 THR 26 HG23 0.02 0.06 -0.49 -0.04 1.22 0.77 2dicA13 ASN 27 H -0.10 0.41 0.04 -0.55 8.53 8.33 2dicA13 ASN 27 HA -0.24 0.11 0.31 -0.75 4.76 4.18 2dicA13 ASN 27 HB2 -0.05 0.14 -0.10 -0.04 2.88 2.82 2dicA13 ASN 27 HB3 -0.11 -0.05 0.20 -0.04 2.79 2.79 2dicA13 ASN 27 HD21 -0.11 -0.00 0.04 -0.04 7.03 6.92 2dicA13 ASN 27 HD22 -0.15 -0.03 0.04 -0.04 7.74 7.56 2dicA13 LYS 28 H -0.06 0.17 -0.51 -0.55 8.42 7.47 2dicA13 LYS 28 HA -0.07 0.21 0.88 -0.75 4.32 4.58 2dicA13 LYS 28 HB2 0.05 -0.09 -0.24 -0.04 1.87 1.55 2dicA13 LYS 28 HB3 -0.05 0.05 -0.12 -0.04 1.79 1.63 2dicA13 LYS 28 HG2 -0.05 0.07 -0.13 -0.04 1.46 1.32 2dicA13 LYS 28 HG3 0.05 0.09 -0.27 -0.04 1.46 1.30 2dicA13 LYS 28 HD2 -0.17 -0.03 -0.11 -0.04 1.69 1.34 2dicA13 LYS 28 HD3 -0.15 0.00 -0.05 -0.04 1.68 1.44 2dicA13 LYS 28 HE2 -0.13 0.00 -0.04 -0.04 2.99 2.79 2dicA13 LYS 28 HE3 -0.03 -0.06 -0.07 -0.04 2.99 2.79 2dicA13 PRO 29 HA -0.14 0.09 0.44 -0.51 4.44 4.32 2dicA13 PRO 29 HB2 -0.09 -0.03 0.01 -0.04 2.28 2.13 2dicA13 PRO 29 HB3 -0.08 0.03 0.06 -0.04 2.02 1.98 2dicA13 PRO 29 HG2 -0.08 0.00 0.15 -0.04 2.03 2.07 2dicA13 PRO 29 HG3 -0.07 0.03 0.08 -0.04 2.03 2.03 2dicA13 PRO 29 HD2 -0.08 0.08 0.20 -0.04 3.68 3.84 2dicA13 PRO 29 HD3 -0.08 0.18 0.17 -0.04 3.65 3.89 2dicA13 ASN 30 H -0.35 0.52 0.38 -0.55 8.53 8.54 2dicA13 ASN 30 HA -0.17 0.11 1.03 -0.75 4.76 4.98 2dicA13 ASN 30 HB2 -1.90 -0.02 0.19 -0.04 2.88 1.11 2dicA13 ASN 30 HB3 -0.30 0.01 0.07 -0.04 2.79 2.53 2dicA13 ASN 30 HD21 -0.99 0.09 0.10 -0.04 7.03 6.19 2dicA13 ASN 30 HD22 -0.21 0.06 0.18 -0.04 7.74 7.73 2dicA13 VAL 31 H -0.04 0.16 0.22 -0.55 8.24 8.02 2dicA13 VAL 31 HA -0.02 0.43 1.12 -0.75 4.13 4.91 2dicA13 VAL 31 HB -0.14 -0.03 0.04 -0.04 2.12 1.95 2dicA13 VAL 31 HG13 -0.09 0.02 -0.20 -0.04 0.97 0.66 2dicA13 VAL 31 HG23 -0.04 -0.01 -0.12 -0.04 0.95 0.74 2dicA13 PHE 32 H -0.42 0.30 0.27 -0.55 8.34 7.94 2dicA13 PHE 32 HA -0.02 -0.03 0.76 -0.75 4.62 4.57 2dicA13 PHE 32 HB2 -0.06 0.28 0.01 -0.04 3.15 3.33 2dicA13 PHE 32 HB3 0.01 -0.09 -0.23 -0.04 3.06 2.70 2dicA13 PHE 32 HD2 0.03 -0.02 -0.39 -0.04 7.28 6.86 2dicA13 PHE 32 HE2 0.11 -0.02 -0.21 -0.04 7.38 7.22 2dicA13 PHE 32 HZ 0.02 -0.05 -0.21 -0.04 7.32 7.04 2dicA13 THR 33 H 0.09 0.39 0.23 -0.55 8.28 8.44 2dicA13 THR 33 HA -0.05 0.11 0.78 -0.75 4.39 4.48 2dicA13 THR 33 HB 0.02 -0.03 0.06 -0.04 4.32 4.32 2dicA13 THR 33 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.05 2dicA13 VAL 34 H -0.04 0.38 0.31 -0.55 8.24 8.35 2dicA13 VAL 34 HA 0.02 0.44 1.18 -0.75 4.13 5.02 2dicA13 VAL 34 HB -0.01 -0.05 0.27 -0.04 2.12 2.29 2dicA13 VAL 34 HG13 -0.00 0.01 -0.17 -0.04 0.97 0.77 2dicA13 VAL 34 HG23 0.16 -0.02 -0.30 -0.04 0.95 0.75 2dicA13 VAL 35 H -0.01 0.42 0.15 -0.55 8.24 8.25 2dicA13 VAL 35 HA -0.03 -0.00 0.65 -0.75 4.13 4.00 2dicA13 VAL 35 HB -0.02 0.05 0.26 -0.04 2.12 2.37 2dicA13 VAL 35 HG13 -0.02 0.01 0.04 -0.04 0.97 0.95 2dicA13 VAL 35 HG23 -0.01 -0.00 0.01 -0.04 0.95 0.91 2dicA13 THR 36 H -0.05 0.25 0.33 -0.55 8.28 8.27 2dicA13 THR 36 HA -0.16 0.14 0.86 -0.75 4.39 4.47 2dicA13 THR 36 HB -0.35 -0.02 0.12 -0.04 4.32 4.03 2dicA13 THR 36 HG23 -0.17 0.01 -0.36 -0.04 1.22 0.66 2dicA13 ARG 37 H -0.04 0.15 -0.01 -0.55 8.46 8.00 2dicA13 ARG 37 HA -0.01 0.17 0.64 -0.75 4.34 4.39 2dicA13 ARG 37 HB2 -0.01 0.03 0.13 -0.04 1.90 2.01 2dicA13 ARG 37 HB3 -0.01 0.17 0.21 -0.04 1.80 2.12 2dicA13 ARG 37 HG2 -0.02 -0.04 0.08 -0.04 1.67 1.66 2dicA13 ARG 37 HG3 -0.01 0.02 -0.12 -0.04 1.67 1.52 2dicA13 ARG 37 HD2 -0.01 0.01 0.02 -0.04 3.22 3.21 2dicA13 ARG 37 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2dicA13 GLY 38 H -0.04 0.00 -0.14 -0.55 8.43 7.71 2dicA13 GLY 38 HA2 -0.00 0.22 0.72 -0.51 4.01 4.43 2dicA13 GLY 38 HA3 -0.01 0.06 0.24 -0.51 4.01 3.79 2dicA13 ALA 39 H -0.08 -0.03 -0.21 -0.55 8.40 7.53 2dicA13 ALA 39 HA -0.01 0.09 0.43 -0.75 4.34 4.10 2dicA13 ALA 39 HB3 -0.29 0.01 -0.06 -0.04 1.41 1.03 2dicA13 GLY 40 H 0.03 0.23 -0.29 -0.55 8.43 7.85 2dicA13 GLY 40 HA2 0.07 0.09 0.11 -0.51 4.01 3.77 2dicA13 GLY 40 HA3 0.12 0.14 0.85 -0.51 4.01 4.61 2dicA13 ILE 41 H 0.09 0.20 0.07 -0.55 8.25 8.07 2dicA13 ILE 41 HA 0.11 0.20 0.95 -0.75 4.18 4.69 2dicA13 ILE 41 HB 0.01 -0.01 0.07 -0.04 1.89 1.92 2dicA13 ILE 41 HG12 0.05 -0.10 -0.29 -0.04 1.49 1.11 2dicA13 ILE 41 HG13 0.02 0.01 -0.05 -0.04 1.21 1.16 2dicA13 ILE 41 HG23 0.00 0.00 -0.07 -0.04 0.93 0.82 2dicA13 ILE 41 HD13 0.04 0.04 -0.08 -0.04 0.88 0.84 2dicA13 GLY 42 H -0.09 0.27 0.09 -0.55 8.43 8.16 2dicA13 GLY 42 HA2 -0.21 0.04 0.36 -0.51 4.01 3.70 2dicA13 GLY 42 HA3 -0.60 0.07 0.24 -0.51 4.01 3.21 2dicA13 GLY 43 H -0.19 0.16 0.13 -0.55 8.43 7.98 2dicA13 GLY 43 HA2 -0.08 0.05 0.49 -0.51 4.01 3.97 2dicA13 GLY 43 HA3 -0.09 0.08 0.36 -0.51 4.01 3.86 2dicA13 LEU 44 H 0.01 0.14 0.28 -0.55 8.37 8.25 2dicA13 LEU 44 HA 0.11 0.16 0.79 -0.75 4.35 4.66 2dicA13 LEU 44 HB2 0.32 0.03 0.08 -0.04 1.64 2.02 2dicA13 LEU 44 HB3 0.10 -0.04 0.16 -0.04 1.64 1.83 2dicA13 LEU 44 HG 0.10 -0.01 -0.30 -0.04 1.64 1.39 2dicA13 LEU 44 HD13 0.17 0.05 -0.14 -0.04 0.93 0.97 2dicA13 LEU 44 HD23 0.07 -0.01 -0.08 -0.04 0.89 0.83 2dicA13 GLY 45 H 0.06 0.71 0.26 -0.55 8.43 8.92 2dicA13 GLY 45 HA2 0.03 0.16 0.95 -0.51 4.01 4.64 2dicA13 GLY 45 HA3 0.01 0.01 0.27 -0.51 4.01 3.80 2dicA13 ILE 46 H 0.06 0.19 0.06 -0.55 8.25 8.01 2dicA13 ILE 46 HA 0.09 0.38 1.09 -0.75 4.18 4.99 2dicA13 ILE 46 HB 0.11 -0.05 0.05 -0.04 1.89 1.96 2dicA13 ILE 46 HG12 0.15 0.04 -0.14 -0.04 1.49 1.49 2dicA13 ILE 46 HG13 0.09 -0.10 -0.27 -0.04 1.21 0.90 2dicA13 ILE 46 HG23 0.28 0.01 -0.23 -0.04 0.93 0.95 2dicA13 ILE 46 HD13 0.12 0.00 -0.16 -0.04 0.88 0.80 2dicA13 THR 47 H 0.07 0.79 0.35 -0.55 8.28 8.95 2dicA13 THR 47 HA 0.07 0.13 0.77 -0.75 4.39 4.61 2dicA13 THR 47 HB 0.05 0.02 -0.01 -0.04 4.32 4.34 2dicA13 THR 47 HG23 0.05 0.03 -0.15 -0.04 1.22 1.10 2dicA13 VAL 48 H 0.06 0.22 0.17 -0.55 8.24 8.14 2dicA13 VAL 48 HA 0.00 0.21 0.95 -0.75 4.13 4.55 2dicA13 VAL 48 HB 0.05 -0.03 0.01 -0.04 2.12 2.11 2dicA13 VAL 48 HG13 0.04 0.02 -0.22 -0.04 0.97 0.77 2dicA13 VAL 48 HG23 -0.23 0.01 -0.28 -0.04 0.95 0.41 2dicA13 GLU 49 H 0.04 0.33 0.17 -0.55 8.60 8.59 2dicA13 GLU 49 HA 0.01 0.18 1.01 -0.75 4.29 4.73 2dicA13 GLU 49 HB2 -0.01 0.03 0.16 -0.04 2.09 2.24 2dicA13 GLU 49 HB3 -0.04 0.04 0.02 -0.04 1.99 1.97 2dicA13 GLU 49 HG2 0.01 0.04 -0.02 -0.04 2.34 2.32 2dicA13 GLU 49 HG3 0.02 -0.06 -0.30 -0.04 2.34 1.96 2dicA13 GLY 50 H -0.10 0.26 0.18 -0.55 8.43 8.21 2dicA13 GLY 50 HA2 -0.44 0.21 0.52 -0.51 4.01 3.80 2dicA13 GLY 50 HA3 -1.23 0.05 0.34 -0.51 4.01 2.66 2dicA13 PRO 51 HA -0.10 0.08 0.41 -0.51 4.44 4.33 2dicA13 PRO 51 HB2 -0.02 0.02 0.01 -0.04 2.28 2.25 2dicA13 PRO 51 HB3 -0.08 0.01 0.10 -0.04 2.02 2.01 2dicA13 PRO 51 HG2 0.00 0.04 -0.19 -0.04 2.03 1.85 2dicA13 PRO 51 HG3 -0.07 0.07 -0.10 -0.04 2.03 1.89 2dicA13 PRO 51 HD2 -1.33 0.11 0.06 -0.04 3.68 2.47 2dicA13 PRO 51 HD3 -0.45 0.22 0.13 -0.04 3.65 3.51 2dicA13 SER 52 H -0.08 0.11 -0.59 -0.55 8.46 7.35 2dicA13 SER 52 HA 0.00 0.14 0.55 -0.75 4.49 4.43 2dicA13 SER 52 HB2 0.08 0.04 0.03 -0.04 3.95 4.06 2dicA13 SER 52 HB3 0.11 0.12 -0.33 -0.04 3.93 3.79 2dicA13 GLU 53 H -0.07 0.15 0.10 -0.55 8.60 8.23 2dicA13 GLU 53 HA 0.05 0.08 0.55 -0.75 4.29 4.22 2dicA13 GLU 53 HB2 -0.06 0.01 0.10 -0.04 2.09 2.10 2dicA13 GLU 53 HB3 -0.20 -0.01 0.14 -0.04 1.99 1.87 2dicA13 GLU 53 HG2 -0.04 0.01 -0.30 -0.04 2.34 1.97 2dicA13 GLU 53 HG3 0.01 0.03 0.03 -0.04 2.34 2.38 2dicA13 SER 54 H 0.17 0.18 0.19 -0.55 8.46 8.46 2dicA13 SER 54 HA 0.49 0.31 0.78 -0.75 4.49 5.32 2dicA13 SER 54 HB2 0.21 -0.02 -0.09 -0.04 3.95 4.01 2dicA13 SER 54 HB3 0.29 -0.08 -0.43 -0.04 3.93 3.66 2dicA13 LYS 55 H 0.37 0.56 0.20 -0.55 8.42 9.00 2dicA13 LYS 55 HA 0.16 0.09 0.62 -0.75 4.32 4.43 2dicA13 LYS 55 HB2 0.17 0.05 0.23 -0.04 1.87 2.28 2dicA13 LYS 55 HB3 0.11 0.02 0.03 -0.04 1.79 1.91 2dicA13 LYS 55 HG2 0.15 0.01 0.01 -0.04 1.46 1.60 2dicA13 LYS 55 HG3 0.40 0.03 -0.00 -0.04 1.46 1.84 2dicA13 LYS 55 HD2 0.10 -0.01 -0.01 -0.04 1.69 1.73 2dicA13 LYS 55 HD3 0.15 -0.02 -0.01 -0.04 1.68 1.77 2dicA13 LYS 55 HE2 0.34 -0.00 0.00 -0.04 2.99 3.29 2dicA13 LYS 55 HE3 0.11 0.04 0.03 -0.04 2.99 3.13 2dicA13 ILE 56 H 0.12 0.22 0.28 -0.55 8.25 8.32 2dicA13 ILE 56 HA 0.16 0.35 0.93 -0.75 4.18 4.86 2dicA13 ILE 56 HB 0.10 -0.01 0.16 -0.04 1.89 2.09 2dicA13 ILE 56 HG12 0.20 0.04 -0.16 -0.04 1.49 1.53 2dicA13 ILE 56 HG13 0.17 -0.05 -0.20 -0.04 1.21 1.09 2dicA13 ILE 56 HG23 0.10 0.00 -0.15 -0.04 0.93 0.84 2dicA13 ILE 56 HD13 0.09 0.00 -0.00 -0.04 0.88 0.93 2dicA13 ASN 57 H 0.07 0.67 0.30 -0.55 8.53 9.02 2dicA13 ASN 57 HA 0.03 0.07 0.78 -0.75 4.76 4.89 2dicA13 ASN 57 HB2 0.01 -0.02 0.01 -0.04 2.88 2.84 2dicA13 ASN 57 HB3 0.00 0.02 -0.01 -0.04 2.79 2.76 2dicA13 ASN 57 HD21 0.03 0.01 -0.30 -0.04 7.03 6.73 2dicA13 ASN 57 HD22 0.04 -0.03 -0.18 -0.04 7.74 7.52 2dicA13 CYS 58 H 0.01 0.14 0.17 -0.55 8.50 8.27 2dicA13 CYS 58 HA -0.04 0.19 0.93 -0.75 4.58 4.90 2dicA13 CYS 58 HB2 0.01 -0.02 0.17 -0.04 2.97 3.08 2dicA13 CYS 58 HB3 -0.01 0.03 0.07 -0.04 2.97 3.02 2dicA13 ARG 59 H -0.05 0.67 0.44 -0.55 8.46 8.96 2dicA13 ARG 59 HA -0.02 0.18 0.91 -0.75 4.34 4.65 2dicA13 ARG 59 HB2 -0.06 -0.04 0.01 -0.04 1.90 1.77 2dicA13 ARG 59 HB3 -0.04 -0.00 -0.04 -0.04 1.80 1.68 2dicA13 ARG 59 HG2 -0.04 0.09 -0.43 -0.04 1.67 1.25 2dicA13 ARG 59 HG3 -0.04 -0.03 -0.11 -0.04 1.67 1.45 2dicA13 ARG 59 HD2 -0.02 -0.06 0.15 -0.04 3.22 3.25 2dicA13 ARG 59 HD3 -0.02 0.04 -0.01 -0.04 3.22 3.19 2dicA13 ASP 60 H -0.02 0.19 0.16 -0.55 8.40 8.18 2dicA13 ASP 60 HA -0.01 0.15 0.92 -0.75 4.63 4.94 2dicA13 ASP 60 HB2 -0.01 -0.00 0.18 -0.04 2.71 2.83 2dicA13 ASP 60 HB3 -0.00 0.04 -0.00 -0.04 2.70 2.69 2dicA13 ASN 61 H -0.01 0.29 0.27 -0.55 8.53 8.53 2dicA13 ASN 61 HA -0.02 0.17 0.88 -0.75 4.76 5.04 2dicA13 ASN 61 HB2 -0.02 0.21 0.19 -0.04 2.88 3.22 2dicA13 ASN 61 HB3 -0.02 -0.06 0.02 -0.04 2.79 2.69 2dicA13 ASN 61 HD21 -0.04 0.01 -0.20 -0.04 7.03 6.76 2dicA13 ASN 61 HD22 -0.03 0.09 -0.21 -0.04 7.74 7.56 2dicA13 LYS 62 H -0.01 0.23 0.10 -0.55 8.42 8.19 2dicA13 LYS 62 HA -0.00 0.19 0.60 -0.75 4.32 4.35 2dicA13 LYS 62 HB2 -0.01 -0.00 0.14 -0.04 1.87 1.96 2dicA13 LYS 62 HB3 -0.00 0.04 0.21 -0.04 1.79 2.00 2dicA13 LYS 62 HG2 -0.01 -0.02 -0.10 -0.04 1.46 1.30 2dicA13 LYS 62 HG3 -0.00 0.02 0.02 -0.04 1.46 1.46 2dicA13 LYS 62 HD2 -0.00 0.02 0.02 -0.04 1.69 1.69 2dicA13 LYS 62 HD3 -0.00 0.02 -0.09 -0.04 1.68 1.57 2dicA13 LYS 62 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.90 2dicA13 LYS 62 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2dicA13 ASP 63 H -0.01 0.05 -0.78 -0.55 8.40 7.12 2dicA13 ASP 63 HA -0.01 0.27 0.94 -0.75 4.63 5.08 2dicA13 ASP 63 HB2 -0.01 -0.12 0.01 -0.04 2.71 2.54 2dicA13 ASP 63 HB3 -0.01 0.07 -0.02 -0.04 2.70 2.70 2dicA13 GLY 64 H -0.01 -0.11 0.12 -0.55 8.43 7.88 2dicA13 GLY 64 HA2 -0.00 0.12 0.28 -0.51 4.01 3.90 2dicA13 GLY 64 HA3 -0.01 0.15 0.61 -0.51 4.01 4.26 2dicA13 SER 65 H -0.01 0.10 0.27 -0.55 8.46 8.27 2dicA13 SER 65 HA -0.03 -0.04 0.72 -0.75 4.49 4.39 2dicA13 SER 65 HB2 -0.02 -0.07 -0.12 -0.04 3.95 3.70 2dicA13 SER 65 HB3 -0.03 -0.04 -0.02 -0.04 3.93 3.80 2dicA13 CYS 66 H -0.03 0.49 0.31 -0.55 8.50 8.72 2dicA13 CYS 66 HA -0.03 0.14 1.08 -0.75 4.58 5.02 2dicA13 CYS 66 HB2 -0.01 0.06 0.16 -0.04 2.97 3.14 2dicA13 CYS 66 HB3 -0.02 0.04 0.03 -0.04 2.97 2.98 2dicA13 SER 67 H -0.07 0.34 0.28 -0.55 8.46 8.46 2dicA13 SER 67 HA -0.22 0.30 1.08 -0.75 4.49 4.90 2dicA13 SER 67 HB2 -0.08 -0.03 0.06 -0.04 3.95 3.86 2dicA13 SER 67 HB3 -0.13 0.05 -0.05 -0.04 3.93 3.76 2dicA13 ALA 68 H -0.59 0.34 0.26 -0.55 8.40 7.86 2dicA13 ALA 68 HA -0.17 0.20 0.92 -0.75 4.34 4.54 2dicA13 ALA 68 HB3 -0.27 0.00 -0.10 -0.04 1.41 1.00 2dicA13 GLU 69 H -0.06 0.66 0.28 -0.55 8.60 8.93 2dicA13 GLU 69 HA -0.03 0.33 1.14 -0.75 4.29 4.97 2dicA13 GLU 69 HB2 -0.07 0.01 -0.03 -0.04 2.09 1.96 2dicA13 GLU 69 HB3 -0.08 -0.10 -0.05 -0.04 1.99 1.72 2dicA13 GLU 69 HG2 -0.02 0.19 0.26 -0.04 2.34 2.73 2dicA13 GLU 69 HG3 -0.01 0.04 -0.15 -0.04 2.34 2.18 2dicA13 TYR 70 H -0.16 0.69 0.40 -0.55 8.29 8.67 2dicA13 TYR 70 HA 0.06 0.38 0.75 -0.75 4.56 4.99 2dicA13 TYR 70 HB2 0.08 -0.09 -0.17 -0.04 3.06 2.84 2dicA13 TYR 70 HB3 0.14 -0.02 -0.32 -0.04 2.98 2.73 2dicA13 TYR 70 HD2 0.16 -0.05 -0.26 -0.04 7.15 6.96 2dicA13 TYR 70 HE2 -0.03 -0.01 -0.13 -0.04 6.85 6.63 2dicA13 ILE 71 H 0.20 0.13 -0.04 -0.55 8.25 7.99 2dicA13 ILE 71 HA -0.09 0.36 0.88 -0.75 4.18 4.57 2dicA13 ILE 71 HB -0.03 -0.07 0.13 -0.04 1.89 1.87 2dicA13 ILE 71 HG12 -0.12 0.09 -0.47 -0.04 1.49 0.95 2dicA13 ILE 71 HG13 -0.08 -0.08 -0.79 -0.04 1.21 0.22 2dicA13 ILE 71 HG23 -0.22 0.01 -0.16 -0.04 0.93 0.52 2dicA13 ILE 71 HD13 -0.06 -0.01 -0.16 -0.04 0.88 0.61 2dicA13 PRO 72 HA 0.29 0.07 0.33 -0.51 4.44 4.62 2dicA13 PRO 72 HB2 0.01 0.01 -0.04 -0.04 2.28 2.21 2dicA13 PRO 72 HB3 -0.47 0.05 0.00 -0.04 2.02 1.56 2dicA13 PRO 72 HG2 -0.05 -0.04 0.09 -0.04 2.03 1.98 2dicA13 PRO 72 HG3 -0.17 0.07 -0.05 -0.04 2.03 1.84 2dicA13 PRO 72 HD2 -0.06 0.25 0.30 -0.04 3.68 4.13 2dicA13 PRO 72 HD3 0.17 0.11 0.00 -0.04 3.65 3.90 2dicA13 PHE 73 H 0.44 0.07 0.06 -0.55 8.34 8.36 2dicA13 PHE 73 HA 0.06 0.19 0.90 -0.75 4.62 5.01 2dicA13 PHE 73 HB2 0.08 -0.04 0.00 -0.04 3.15 3.15 2dicA13 PHE 73 HB3 0.05 -0.00 0.09 -0.04 3.06 3.16 2dicA13 PHE 73 HD2 0.06 -0.12 -0.07 -0.04 7.28 7.11 2dicA13 PHE 73 HE2 0.05 -0.12 0.08 -0.04 7.38 7.35 2dicA13 PHE 73 HZ 0.04 -0.06 0.00 -0.04 7.32 7.26 2dicA13 ALA 74 H 0.29 -0.03 0.06 -0.55 8.40 8.18 2dicA13 ALA 74 HA 0.12 0.22 0.75 -0.75 4.34 4.67 2dicA13 ALA 74 HB3 0.13 0.02 -0.12 -0.04 1.41 1.40 2dicA13 PRO 75 HA 0.07 0.15 0.33 -0.51 4.44 4.48 2dicA13 PRO 75 HB2 0.01 0.04 -0.00 -0.04 2.28 2.28 2dicA13 PRO 75 HB3 -0.01 -0.08 -0.10 -0.04 2.02 1.79 2dicA13 PRO 75 HG2 0.03 0.03 0.11 -0.04 2.03 2.16 2dicA13 PRO 75 HG3 0.03 0.02 0.06 -0.04 2.03 2.10 2dicA13 PRO 75 HD2 0.07 0.10 0.21 -0.04 3.68 4.02 2dicA13 PRO 75 HD3 0.06 0.12 0.10 -0.04 3.65 3.89 2dicA13 GLY 76 H 0.14 0.47 0.38 -0.55 8.43 8.87 2dicA13 GLY 76 HA2 0.05 0.01 0.32 -0.51 4.01 3.87 2dicA13 GLY 76 HA3 0.06 0.10 0.55 -0.51 4.01 4.21 2dicA13 ASP 77 H -0.00 0.14 0.17 -0.55 8.40 8.16 2dicA13 ASP 77 HA 0.12 0.17 0.83 -0.75 4.63 5.00 2dicA13 ASP 77 HB2 -0.02 0.00 0.07 -0.04 2.71 2.72 2dicA13 ASP 77 HB3 0.02 0.05 0.03 -0.04 2.70 2.75 2dicA13 TYR 78 H 0.24 0.36 0.33 -0.55 8.29 8.66 2dicA13 TYR 78 HA -0.02 0.36 1.12 -0.75 4.56 5.26 2dicA13 TYR 78 HB2 -0.05 0.08 0.10 -0.04 3.06 3.15 2dicA13 TYR 78 HB3 -0.09 -0.09 -0.03 -0.04 2.98 2.72 2dicA13 TYR 78 HD2 -0.01 0.01 -0.35 -0.04 7.15 6.76 2dicA13 TYR 78 HE2 0.06 0.07 -0.14 -0.04 6.85 6.80 2dicA13 ASP 79 H 0.04 0.58 0.28 -0.55 8.40 8.74 2dicA13 ASP 79 HA 0.03 0.23 0.73 -0.75 4.63 4.87 2dicA13 ASP 79 HB2 -0.01 0.01 0.11 -0.04 2.71 2.77 2dicA13 ASP 79 HB3 0.01 -0.03 -0.06 -0.04 2.70 2.57 2dicA13 VAL 80 H 0.02 0.56 0.04 -0.55 8.24 8.31 2dicA13 VAL 80 HA -0.05 0.14 0.67 -0.75 4.13 4.14 2dicA13 VAL 80 HB -0.07 -0.07 0.21 -0.04 2.12 2.15 2dicA13 VAL 80 HG13 -0.31 0.01 -0.24 -0.04 0.97 0.38 2dicA13 VAL 80 HG23 -0.32 0.07 -0.05 -0.04 0.95 0.60 2dicA13 ASN 81 H 0.04 0.68 0.44 -0.55 8.53 9.15 2dicA13 ASN 81 HA 0.16 0.02 0.70 -0.75 4.76 4.88 2dicA13 ASN 81 HB2 0.08 -0.04 0.13 -0.04 2.88 3.02 2dicA13 ASN 81 HB3 0.17 -0.00 -0.05 -0.04 2.79 2.87 2dicA13 ASN 81 HD21 0.05 0.01 -0.07 -0.04 7.03 6.97 2dicA13 ASN 81 HD22 0.19 0.00 -0.08 -0.04 7.74 7.82 2dicA13 ILE 82 H 0.18 0.19 0.15 -0.55 8.25 8.22 2dicA13 ILE 82 HA 0.07 0.29 1.00 -0.75 4.18 4.78 2dicA13 ILE 82 HB 0.14 -0.01 0.05 -0.04 1.89 2.03 2dicA13 ILE 82 HG12 0.12 -0.01 -0.20 -0.04 1.49 1.36 2dicA13 ILE 82 HG13 0.05 -0.07 -0.79 -0.04 1.21 0.36 2dicA13 ILE 82 HG23 0.09 0.00 -0.23 -0.04 0.93 0.75 2dicA13 ILE 82 HD13 -0.21 0.01 -0.19 -0.04 0.88 0.45 2dicA13 THR 83 H -0.00 0.57 0.21 -0.55 8.28 8.51 2dicA13 THR 83 HA -0.07 0.20 1.11 -0.75 4.39 4.87 2dicA13 THR 83 HB -0.16 -0.04 -0.23 -0.04 4.32 3.85 2dicA13 THR 83 HG23 -0.94 -0.03 -0.42 -0.04 1.22 -0.21 2dicA13 TYR 84 H 0.09 0.69 0.24 -0.55 8.29 8.77 2dicA13 TYR 84 HA -0.01 0.17 0.86 -0.75 4.56 4.83 2dicA13 TYR 84 HB2 0.01 0.04 -0.12 -0.04 3.06 2.95 2dicA13 TYR 84 HB3 0.01 -0.05 0.03 -0.04 2.98 2.92 2dicA13 TYR 84 HD2 0.01 -0.04 -0.24 -0.04 7.15 6.83 2dicA13 TYR 84 HE2 0.01 -0.03 -0.35 -0.04 6.85 6.44 2dicA13 GLY 85 H -0.19 0.77 -0.04 -0.55 8.43 8.43 2dicA13 GLY 85 HA2 -0.17 -0.03 0.41 -0.51 4.01 3.71 2dicA13 GLY 85 HA3 -0.17 0.05 0.45 -0.51 4.01 3.83 2dicA13 GLY 86 H -0.02 0.52 0.06 -0.55 8.43 8.44 2dicA13 GLY 86 HA2 -0.02 0.10 0.36 -0.51 4.01 3.94 2dicA13 GLY 86 HA3 -0.01 0.03 0.30 -0.51 4.01 3.83 2dicA13 ALA 87 H 0.01 0.15 0.02 -0.55 8.40 8.03 2dicA13 ALA 87 HA 0.07 0.20 0.81 -0.75 4.34 4.67 2dicA13 ALA 87 HB3 0.06 0.05 -0.02 -0.04 1.41 1.47 2dicA13 HIS 88 H 0.19 0.18 0.13 -0.55 8.41 8.36 2dicA13 HIS 88 HA 0.07 0.09 0.81 -0.75 4.63 4.84 2dicA13 HIS 88 HB2 0.02 -0.03 0.14 -0.04 3.26 3.35 2dicA13 HIS 88 HB3 0.03 0.18 0.00 -0.04 3.20 3.37 2dicA13 HIS 88 HD2 0.02 -0.01 -0.10 -0.04 6.97 6.84 2dicA13 HIS 88 HE1 0.03 -0.03 -0.13 -0.04 7.75 7.57 2dicA13 ILE 89 H 0.11 0.40 0.36 -0.55 8.25 8.57 2dicA13 ILE 89 HA 0.09 0.32 0.52 -0.75 4.18 4.36 2dicA13 ILE 89 HB 0.10 0.15 -0.01 -0.04 1.89 2.08 2dicA13 ILE 89 HG12 0.18 0.25 0.12 -0.04 1.49 1.99 2dicA13 ILE 89 HG13 0.26 -0.18 -0.23 -0.04 1.21 1.02 2dicA13 ILE 89 HG23 0.06 -0.06 -0.04 -0.04 0.93 0.85 2dicA13 ILE 89 HD13 0.20 -0.02 -0.25 -0.04 0.88 0.76 2dicA13 PRO 90 HA 0.02 0.05 0.47 -0.51 4.44 4.47 2dicA13 PRO 90 HB2 0.02 0.01 0.22 -0.04 2.28 2.49 2dicA13 PRO 90 HB3 0.02 -0.02 0.17 -0.04 2.02 2.15 2dicA13 PRO 90 HG2 0.06 0.10 0.26 -0.04 2.03 2.40 2dicA13 PRO 90 HG3 0.03 -0.01 0.26 -0.04 2.03 2.27 2dicA13 PRO 90 HD2 0.06 0.16 0.33 -0.04 3.68 4.19 2dicA13 PRO 90 HD3 0.05 0.08 0.27 -0.04 3.65 4.02 2dicA13 GLY 91 H -0.07 0.30 0.35 -0.55 8.43 8.47 2dicA13 GLY 91 HA2 -0.37 0.00 0.30 -0.51 4.01 3.43 2dicA13 GLY 91 HA3 -0.16 0.10 0.54 -0.51 4.01 3.98 2dicA13 SER 92 H -0.03 0.32 0.17 -0.55 8.46 8.37 2dicA13 SER 92 HA -0.24 0.08 0.55 -0.75 4.49 4.13 2dicA13 SER 92 HB2 0.51 0.07 0.13 -0.04 3.95 4.62 2dicA13 SER 92 HB3 0.28 0.10 0.18 -0.04 3.93 4.45 2dicA13 PRO 93 HA 0.12 0.29 0.29 -0.51 4.44 4.63 2dicA13 PRO 93 HB2 0.01 -0.05 -0.24 -0.04 2.28 1.96 2dicA13 PRO 93 HB3 0.04 0.02 -0.22 -0.04 2.02 1.81 2dicA13 PRO 93 HG2 -0.05 0.03 0.02 -0.04 2.03 1.99 2dicA13 PRO 93 HG3 -0.03 0.01 0.01 -0.04 2.03 1.97 2dicA13 PRO 93 HD2 -0.09 0.12 0.27 -0.04 3.68 3.94 2dicA13 PRO 93 HD3 -0.07 0.04 0.16 -0.04 3.65 3.74 2dicA13 PHE 94 H 0.28 0.39 0.22 -0.55 8.34 8.67 2dicA13 PHE 94 HA -0.04 0.24 0.91 -0.75 4.62 4.98 2dicA13 PHE 94 HB2 -0.15 -0.11 0.19 -0.04 3.15 3.03 2dicA13 PHE 94 HB3 -0.09 0.11 0.02 -0.04 3.06 3.06 2dicA13 PHE 94 HD2 -0.05 0.00 -0.01 -0.04 7.28 7.18 2dicA13 PHE 94 HE2 -0.01 -0.03 -0.18 -0.04 7.38 7.12 2dicA13 PHE 94 HZ -0.00 0.02 -0.16 -0.04 7.32 7.13 2dicA13 ARG 95 H -0.02 0.20 0.20 -0.55 8.46 8.29 2dicA13 ARG 95 HA 0.03 0.30 0.62 -0.75 4.34 4.54 2dicA13 ARG 95 HB2 -0.02 -0.00 0.15 -0.04 1.90 1.99 2dicA13 ARG 95 HB3 0.01 0.00 0.11 -0.04 1.80 1.88 2dicA13 ARG 95 HG2 0.01 0.02 -0.02 -0.04 1.67 1.63 2dicA13 ARG 95 HG3 -0.00 -0.05 -0.02 -0.04 1.67 1.56 2dicA13 ARG 95 HD2 0.05 -0.00 -0.04 -0.04 3.22 3.19 2dicA13 ARG 95 HD3 0.02 -0.09 -0.10 -0.04 3.22 3.01 2dicA13 VAL 96 H 0.07 0.33 0.34 -0.55 8.24 8.42 2dicA13 VAL 96 HA 0.06 0.34 0.84 -0.75 4.13 4.61 2dicA13 VAL 96 HB 0.04 -0.16 0.05 -0.04 2.12 2.01 2dicA13 VAL 96 HG13 0.11 0.05 -0.39 -0.04 0.97 0.70 2dicA13 VAL 96 HG23 0.02 0.22 -0.15 -0.04 0.95 1.01 2dicA13 PRO 97 HA 0.03 0.02 0.45 -0.51 4.44 4.43 2dicA13 PRO 97 HB2 -0.03 -0.01 0.05 -0.04 2.28 2.25 2dicA13 PRO 97 HB3 0.00 -0.00 0.08 -0.04 2.02 2.06 2dicA13 PRO 97 HG2 0.02 -0.04 0.26 -0.04 2.03 2.23 2dicA13 PRO 97 HG3 0.02 0.05 0.15 -0.04 2.03 2.21 2dicA13 PRO 97 HD2 0.05 0.24 0.14 -0.04 3.68 4.07 2dicA13 PRO 97 HD3 0.04 0.16 0.10 -0.04 3.65 3.90 2dicA13 VAL 98 H 0.07 0.55 0.37 -0.55 8.24 8.67 2dicA13 VAL 98 HA -0.10 0.20 0.50 -0.75 4.13 3.97 2dicA13 VAL 98 HB 0.13 -0.05 0.30 -0.04 2.12 2.46 2dicA13 VAL 98 HG13 -0.07 0.06 -0.44 -0.04 0.97 0.47 2dicA13 VAL 98 HG23 -0.29 0.01 -0.10 -0.04 0.95 0.54 2dicA13 LYS 99 H -0.56 0.57 0.25 -0.55 8.42 8.12 2dicA13 LYS 99 HA -0.24 0.10 0.65 -0.75 4.32 4.08 2dicA13 LYS 99 HB2 -1.93 0.02 -0.01 -0.04 1.87 -0.09 2dicA13 LYS 99 HB3 -0.41 -0.01 0.05 -0.04 1.79 1.38 2dicA13 LYS 99 HG2 -0.23 -0.04 -0.08 -0.04 1.46 1.07 2dicA13 LYS 99 HG3 -0.41 0.12 -0.09 -0.04 1.46 1.05 2dicA13 LYS 99 HD2 -0.10 0.02 -0.01 -0.04 1.69 1.56 2dicA13 LYS 99 HD3 -0.50 0.02 -0.02 -0.04 1.68 1.13 2dicA13 LYS 99 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 2dicA13 LYS 99 HE3 -0.07 -0.03 -0.03 -0.04 2.99 2.83 2dicA13 ASP 100 H -0.12 0.18 0.11 -0.55 8.40 8.02 2dicA13 ASP 100 HA 0.04 0.06 0.90 -0.75 4.63 4.87 2dicA13 ASP 100 HB2 0.03 0.12 -0.04 -0.04 2.71 2.78 2dicA13 ASP 100 HB3 0.02 0.03 0.02 -0.04 2.70 2.72 2dicA13 VAL 101 H 0.16 0.19 0.14 -0.55 8.24 8.17 2dicA13 VAL 101 HA 0.23 0.04 0.31 -0.75 4.13 3.96 2dicA13 VAL 101 HB 0.06 -0.02 0.10 -0.04 2.12 2.21 2dicA13 VAL 101 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.84 2dicA13 VAL 101 HG23 0.07 0.03 0.06 -0.04 0.95 1.06 2dicA13 VAL 102 H 0.06 0.13 -0.22 -0.55 8.24 7.66 2dicA13 VAL 102 HA 0.04 0.15 0.64 -0.75 4.13 4.21 2dicA13 VAL 102 HB 0.03 0.06 -0.18 -0.04 2.12 1.99 2dicA13 VAL 102 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.81 2dicA13 VAL 102 HG23 0.02 -0.01 -0.01 -0.04 0.95 0.91 2dicA13 ASP 103 H 0.03 0.15 0.11 -0.55 8.40 8.13 2dicA13 ASP 103 HA 0.02 0.21 0.87 -0.75 4.63 4.97 2dicA13 ASP 103 HB2 0.02 -0.05 0.07 -0.04 2.71 2.71 2dicA13 ASP 103 HB3 0.01 0.11 -0.01 -0.04 2.70 2.77 2dicA13 PRO 104 HA 0.02 -0.02 0.43 -0.51 4.44 4.35 2dicA13 PRO 104 HB2 0.01 0.13 -0.01 -0.04 2.28 2.38 2dicA13 PRO 104 HB3 0.02 -0.00 0.09 -0.04 2.02 2.08 2dicA13 PRO 104 HG2 0.02 0.04 0.14 -0.04 2.03 2.18 2dicA13 PRO 104 HG3 0.02 0.03 0.10 -0.04 2.03 2.15 2dicA13 PRO 104 HD2 0.02 0.06 0.24 -0.04 3.68 3.96 2dicA13 PRO 104 HD3 0.02 0.19 0.22 -0.04 3.65 4.04 2dicA13 SER 105 H 0.01 0.06 0.11 -0.55 8.46 8.09 2dicA13 SER 105 HA 0.01 0.13 0.22 -0.75 4.49 4.09 2dicA13 SER 105 HB2 0.01 0.02 0.07 -0.04 3.95 4.01 2dicA13 SER 105 HB3 0.01 0.04 0.09 -0.04 3.93 4.03