============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 28 1.040 9.824 0.987 2.115 -99.200 -91.000 TRP6 28 1.020 8.212 1.513 0.474 -99.200 -91.000 TYR 38 0.840 10.914 -6.520 -7.321 -99.200 -91.000 TYR 39 0.840 13.236 -2.389 -0.980 -99.200 -91.000 TYR 43 0.840 -2.868 -2.563 -3.878 -99.200 -91.000 PHE 52 1.000 -4.505 -9.848 1.155 -99.200 -91.000 TYR 63 0.840 4.239 1.856 -5.836 -99.200 -91.000 PHE 71 1.000 -16.198 7.066 4.821 -99.200 -91.000 TYR 74 0.840 -8.346 -1.392 -0.653 -99.200 -91.000 PHE 76 1.000 -2.121 0.767 1.257 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djuA12 GLY 1 HA2 -0.01 -0.03 0.18 -0.51 4.01 3.64 2djuA12 GLY 1 HA3 -0.01 -0.05 0.12 -0.51 4.01 3.56 2djuA12 SER 2 H -0.01 0.18 0.06 -0.55 8.46 8.14 2djuA12 SER 2 HA -0.01 0.08 0.69 -0.75 4.49 4.50 2djuA12 SER 2 HB2 -0.02 -0.03 -0.00 -0.04 3.95 3.86 2djuA12 SER 2 HB3 -0.02 0.04 -0.04 -0.04 3.93 3.88 2djuA12 SER 3 H -0.01 0.18 0.13 -0.55 8.46 8.22 2djuA12 SER 3 HA -0.01 0.16 0.94 -0.75 4.49 4.83 2djuA12 SER 3 HB2 -0.01 -0.00 -0.02 -0.04 3.95 3.89 2djuA12 SER 3 HB3 -0.01 -0.00 0.10 -0.04 3.93 3.98 2djuA12 GLY 4 H -0.01 0.12 0.06 -0.55 8.43 8.05 2djuA12 GLY 4 HA2 -0.01 -0.05 0.41 -0.51 4.01 3.85 2djuA12 GLY 4 HA3 -0.01 0.20 0.88 -0.51 4.01 4.57 2djuA12 SER 5 H -0.02 0.24 0.20 -0.55 8.46 8.33 2djuA12 SER 5 HA -0.02 0.08 0.45 -0.75 4.49 4.25 2djuA12 SER 5 HB2 -0.02 0.14 -0.21 -0.04 3.95 3.82 2djuA12 SER 5 HB3 -0.02 0.01 -0.13 -0.04 3.93 3.74 2djuA12 SER 6 H -0.03 0.18 0.14 -0.55 8.46 8.21 2djuA12 SER 6 HA -0.02 0.15 0.93 -0.75 4.49 4.80 2djuA12 SER 6 HB2 -0.02 -0.03 0.04 -0.04 3.95 3.90 2djuA12 SER 6 HB3 -0.02 -0.02 -0.01 -0.04 3.93 3.84 2djuA12 GLY 7 H -0.03 0.05 0.12 -0.55 8.43 8.03 2djuA12 GLY 7 HA2 -0.04 -0.11 0.23 -0.51 4.01 3.58 2djuA12 GLY 7 HA3 -0.05 0.26 0.63 -0.51 4.01 4.35 2djuA12 PRO 8 HA -0.05 -0.01 0.37 -0.51 4.44 4.25 2djuA12 PRO 8 HB2 -0.11 0.14 -0.02 -0.04 2.28 2.24 2djuA12 PRO 8 HB3 -0.10 -0.08 -0.00 -0.04 2.02 1.80 2djuA12 PRO 8 HG2 -0.15 0.20 -0.07 -0.04 2.03 1.97 2djuA12 PRO 8 HG3 -0.18 -0.12 -0.16 -0.04 2.03 1.53 2djuA12 PRO 8 HD2 -0.09 0.21 -0.01 -0.04 3.68 3.75 2djuA12 PRO 8 HD3 -0.09 -0.07 0.12 -0.04 3.65 3.57 2djuA12 LYS 9 H -0.03 0.00 0.12 -0.55 8.42 7.96 2djuA12 LYS 9 HA -0.02 0.23 0.79 -0.75 4.32 4.56 2djuA12 LYS 9 HB2 0.01 -0.10 0.04 -0.04 1.87 1.78 2djuA12 LYS 9 HB3 0.01 0.14 0.04 -0.04 1.79 1.94 2djuA12 LYS 9 HG2 -0.01 -0.03 -0.14 -0.04 1.46 1.24 2djuA12 LYS 9 HG3 0.00 -0.05 0.00 -0.04 1.46 1.38 2djuA12 LYS 9 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.64 2djuA12 LYS 9 HD3 -0.01 0.10 0.05 -0.04 1.68 1.78 2djuA12 LYS 9 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2djuA12 LYS 9 HE3 -0.01 0.05 -0.09 -0.04 2.99 2.90 2djuA12 PRO 10 HA -0.02 0.02 0.51 -0.51 4.44 4.44 2djuA12 PRO 10 HB2 -0.02 0.02 -0.01 -0.04 2.28 2.23 2djuA12 PRO 10 HB3 -0.03 0.29 -0.04 -0.04 2.02 2.19 2djuA12 PRO 10 HG2 -0.00 -0.03 0.06 -0.04 2.03 2.03 2djuA12 PRO 10 HG3 -0.02 0.04 0.01 -0.04 2.03 2.02 2djuA12 PRO 10 HD2 -0.01 0.01 0.21 -0.04 3.68 3.85 2djuA12 PRO 10 HD3 -0.02 0.19 0.19 -0.04 3.65 3.96 2djuA12 PRO 11 HA 0.17 0.19 0.38 -0.51 4.44 4.67 2djuA12 PRO 11 HB2 0.05 0.01 -0.02 -0.04 2.28 2.29 2djuA12 PRO 11 HB3 0.22 0.08 0.06 -0.04 2.02 2.34 2djuA12 PRO 11 HG2 -0.21 -0.03 -0.05 -0.04 2.03 1.70 2djuA12 PRO 11 HG3 -0.33 -0.06 -0.22 -0.04 2.03 1.38 2djuA12 PRO 11 HD2 -0.06 0.19 0.26 -0.04 3.68 4.03 2djuA12 PRO 11 HD3 0.02 -0.06 0.19 -0.04 3.65 3.76 2djuA12 ILE 12 H 0.18 0.29 0.15 -0.55 8.25 8.32 2djuA12 ILE 12 HA 0.07 0.22 0.91 -0.75 4.18 4.62 2djuA12 ILE 12 HB 0.06 -0.13 0.19 -0.04 1.89 1.96 2djuA12 ILE 12 HG12 0.09 0.02 -0.01 -0.04 1.49 1.55 2djuA12 ILE 12 HG13 0.08 -0.05 -0.18 -0.04 1.21 1.03 2djuA12 ILE 12 HG23 0.05 0.05 -0.15 -0.04 0.93 0.83 2djuA12 ILE 12 HD13 0.05 0.01 -0.01 -0.04 0.88 0.89 2djuA12 ASP 13 H 0.07 0.18 0.16 -0.55 8.40 8.26 2djuA12 ASP 13 HA 0.06 0.06 0.32 -0.75 4.63 4.32 2djuA12 ASP 13 HB2 0.06 -0.06 -0.14 -0.04 2.71 2.53 2djuA12 ASP 13 HB3 0.09 0.02 0.14 -0.04 2.70 2.91 2djuA12 LEU 14 H 0.09 0.00 -0.24 -0.55 8.37 7.68 2djuA12 LEU 14 HA 0.23 0.33 0.70 -0.75 4.35 4.85 2djuA12 LEU 14 HB2 0.06 -0.05 -0.08 -0.04 1.64 1.52 2djuA12 LEU 14 HB3 0.06 0.07 0.08 -0.04 1.64 1.81 2djuA12 LEU 14 HG 0.08 -0.01 -0.17 -0.04 1.64 1.50 2djuA12 LEU 14 HD13 -0.08 -0.03 -0.16 -0.04 0.93 0.61 2djuA12 LEU 14 HD23 -0.01 0.01 -0.20 -0.04 0.89 0.65 2djuA12 VAL 15 H 0.15 0.80 0.49 -0.55 8.24 9.13 2djuA12 VAL 15 HA 0.07 0.12 0.70 -0.75 4.13 4.26 2djuA12 VAL 15 HB 0.05 -0.02 -0.11 -0.04 2.12 1.99 2djuA12 VAL 15 HG13 0.04 0.02 0.08 -0.04 0.97 1.07 2djuA12 VAL 15 HG23 0.06 0.12 -0.51 -0.04 0.95 0.58 2djuA12 VAL 16 H 0.04 0.18 0.16 -0.55 8.24 8.08 2djuA12 VAL 16 HA 0.00 0.23 1.10 -0.75 4.13 4.71 2djuA12 VAL 16 HB 0.03 -0.01 0.08 -0.04 2.12 2.18 2djuA12 VAL 16 HG13 -0.03 0.00 -0.13 -0.04 0.97 0.78 2djuA12 VAL 16 HG23 0.01 -0.00 -0.12 -0.04 0.95 0.79 2djuA12 THR 17 H -0.02 0.26 0.22 -0.55 8.28 8.20 2djuA12 THR 17 HA -0.00 0.21 0.89 -0.75 4.39 4.73 2djuA12 THR 17 HB -0.01 0.03 -0.05 -0.04 4.32 4.24 2djuA12 THR 17 HG23 -0.03 0.01 -0.03 -0.04 1.22 1.13 2djuA12 GLU 18 H -0.03 0.10 0.23 -0.55 8.60 8.36 2djuA12 GLU 18 HA -0.01 0.25 0.95 -0.75 4.29 4.73 2djuA12 GLU 18 HB2 -0.04 -0.05 0.05 -0.04 2.09 2.01 2djuA12 GLU 18 HB3 -0.03 -0.02 -0.09 -0.04 1.99 1.81 2djuA12 GLU 18 HG2 -0.02 0.08 -0.00 -0.04 2.34 2.35 2djuA12 GLU 18 HG3 -0.03 -0.00 -0.21 -0.04 2.34 2.06 2djuA12 THR 19 H -0.00 0.24 0.08 -0.55 8.28 8.05 2djuA12 THR 19 HA -0.01 0.08 0.97 -0.75 4.39 4.67 2djuA12 THR 19 HB 0.04 0.02 0.03 -0.04 4.32 4.37 2djuA12 THR 19 HG23 0.03 0.03 -0.14 -0.04 1.22 1.10 2djuA12 THR 20 H -0.01 0.45 0.07 -0.55 8.28 8.23 2djuA12 THR 20 HA 0.01 0.17 0.78 -0.75 4.39 4.59 2djuA12 THR 20 HB -0.02 -0.19 0.02 -0.04 4.32 4.10 2djuA12 THR 20 HG23 -0.01 0.02 0.04 -0.04 1.22 1.23 2djuA12 ALA 21 H 0.02 0.17 0.15 -0.55 8.40 8.19 2djuA12 ALA 21 HA 0.05 0.22 0.26 -0.75 4.34 4.13 2djuA12 ALA 21 HB3 0.03 0.03 -0.06 -0.04 1.41 1.37 2djuA12 THR 22 H 0.01 -0.08 -0.40 -0.55 8.28 7.26 2djuA12 THR 22 HA 0.01 0.37 0.60 -0.75 4.39 4.61 2djuA12 THR 22 HB -0.00 -0.02 0.18 -0.04 4.32 4.44 2djuA12 THR 22 HG23 0.02 0.03 -0.20 -0.04 1.22 1.03 2djuA12 SER 23 H -0.01 0.27 -0.25 -0.55 8.46 7.93 2djuA12 SER 23 HA -0.06 0.32 0.83 -0.75 4.49 4.82 2djuA12 SER 23 HB2 -0.05 -0.09 -0.10 -0.04 3.95 3.67 2djuA12 SER 23 HB3 -0.07 0.08 0.04 -0.04 3.93 3.94 2djuA12 VAL 24 H -0.10 0.54 0.31 -0.55 8.24 8.44 2djuA12 VAL 24 HA -0.07 -0.01 0.71 -0.75 4.13 4.01 2djuA12 VAL 24 HB -0.01 0.11 -0.05 -0.04 2.12 2.12 2djuA12 VAL 24 HG13 -0.33 0.00 -0.07 -0.04 0.97 0.53 2djuA12 VAL 24 HG23 -0.30 0.03 -0.08 -0.04 0.95 0.56 2djuA12 THR 25 H -0.10 0.78 0.35 -0.55 8.28 8.76 2djuA12 THR 25 HA -0.10 0.16 1.07 -0.75 4.39 4.76 2djuA12 THR 25 HB -0.06 -0.24 0.25 -0.04 4.32 4.24 2djuA12 THR 25 HG23 -0.06 0.03 -0.11 -0.04 1.22 1.04 2djuA12 LEU 26 H 0.02 0.67 0.35 -0.55 8.37 8.87 2djuA12 LEU 26 HA 0.03 0.19 1.05 -0.75 4.35 4.87 2djuA12 LEU 26 HB2 -0.08 -0.08 -0.05 -0.04 1.64 1.39 2djuA12 LEU 26 HB3 0.45 0.01 0.08 -0.04 1.64 2.14 2djuA12 LEU 26 HG 0.36 0.08 -0.14 -0.04 1.64 1.91 2djuA12 LEU 26 HD13 0.00 0.02 -0.19 -0.04 0.93 0.73 2djuA12 LEU 26 HD23 -0.05 -0.02 -0.18 -0.04 0.89 0.60 2djuA12 THR 27 H 0.16 0.76 0.44 -0.55 8.28 9.08 2djuA12 THR 27 HA -0.12 0.15 1.09 -0.75 4.39 4.75 2djuA12 THR 27 HB -0.07 0.00 0.06 -0.04 4.32 4.27 2djuA12 THR 27 HG23 -0.04 -0.04 -0.20 -0.04 1.22 0.90 2djuA12 TRP 28 H -0.41 0.35 0.29 -0.55 7.97 7.66 2djuA12 TRP 28 HA -0.01 0.38 0.53 -0.75 4.62 4.76 2djuA12 TRP 28 HB2 -0.00 0.13 0.03 -0.04 3.23 3.34 2djuA12 TRP 28 HB3 -0.00 -0.05 -0.31 -0.04 3.23 2.83 2djuA12 TRP 28 HD1 -0.08 0.26 -0.30 -0.04 7.22 7.06 2djuA12 TRP 28 HE1 -0.60 -0.02 -0.15 -0.04 10.20 9.38 2djuA12 TRP 28 HE3 -0.01 -0.14 -0.51 -0.04 7.59 6.89 2djuA12 TRP 28 HZ2 -0.10 0.11 -0.11 -0.04 7.44 7.29 2djuA12 TRP 28 HZ3 0.05 -0.05 -0.11 -0.04 7.13 6.98 2djuA12 TRP 28 HH2 0.09 -0.06 -0.29 -0.04 7.19 6.88 2djuA12 ASP 29 H 0.27 0.63 0.21 -0.55 8.40 8.96 2djuA12 ASP 29 HA -0.09 0.17 0.96 -0.75 4.63 4.91 2djuA12 ASP 29 HB2 0.03 0.05 -0.04 -0.04 2.71 2.71 2djuA12 ASP 29 HB3 0.08 -0.05 -0.03 -0.04 2.70 2.66 2djuA12 SER 30 H -0.01 0.15 0.15 -0.55 8.46 8.20 2djuA12 SER 30 HA 0.12 0.11 0.34 -0.75 4.49 4.31 2djuA12 SER 30 HB2 0.16 0.05 0.05 -0.04 3.95 4.17 2djuA12 SER 30 HB3 0.03 0.02 0.14 -0.04 3.93 4.07 2djuA12 GLY 31 H 0.09 0.05 -0.18 -0.55 8.43 7.84 2djuA12 GLY 31 HA2 0.08 -0.04 0.28 -0.51 4.01 3.82 2djuA12 GLY 31 HA3 0.11 0.24 0.47 -0.51 4.01 4.33 2djuA12 ASN 32 H 0.13 0.08 -0.92 -0.55 8.53 7.27 2djuA12 ASN 32 HA 0.05 0.21 0.88 -0.75 4.76 5.14 2djuA12 ASN 32 HB2 0.09 0.09 -0.02 -0.04 2.88 3.01 2djuA12 ASN 32 HB3 0.04 -0.21 0.11 -0.04 2.79 2.69 2djuA12 ASN 32 HD21 0.10 0.14 -0.06 -0.04 7.03 7.17 2djuA12 ASN 32 HD22 0.02 0.13 0.04 -0.04 7.74 7.89 2djuA12 SER 33 H 0.03 0.04 0.17 -0.55 8.46 8.16 2djuA12 SER 33 HA 0.03 0.22 0.88 -0.75 4.49 4.87 2djuA12 SER 33 HB2 0.02 0.00 -0.01 -0.04 3.95 3.92 2djuA12 SER 33 HB3 0.02 0.00 -0.02 -0.04 3.93 3.89 2djuA12 GLU 34 H 0.02 -0.13 0.11 -0.55 8.60 8.06 2djuA12 GLU 34 HA 0.02 0.16 0.51 -0.75 4.29 4.22 2djuA12 GLU 34 HB2 0.00 -0.07 0.05 -0.04 2.09 2.03 2djuA12 GLU 34 HB3 0.00 0.08 -0.06 -0.04 1.99 1.96 2djuA12 GLU 34 HG2 0.01 -0.07 0.01 -0.04 2.34 2.25 2djuA12 GLU 34 HG3 -0.00 0.01 0.00 -0.04 2.34 2.31 2djuA12 PRO 35 HA 0.04 0.11 0.41 -0.51 4.44 4.49 2djuA12 PRO 35 HB2 0.03 0.04 0.13 -0.04 2.28 2.43 2djuA12 PRO 35 HB3 0.03 0.04 0.12 -0.04 2.02 2.16 2djuA12 PRO 35 HG2 0.01 -0.02 0.14 -0.04 2.03 2.12 2djuA12 PRO 35 HG3 0.01 0.04 0.11 -0.04 2.03 2.15 2djuA12 PRO 35 HD2 0.01 0.03 0.17 -0.04 3.68 3.85 2djuA12 PRO 35 HD3 0.02 0.18 0.20 -0.04 3.65 4.01 2djuA12 VAL 36 H 0.06 0.28 0.23 -0.55 8.24 8.27 2djuA12 VAL 36 HA -0.05 -0.04 0.45 -0.75 4.13 3.74 2djuA12 VAL 36 HB 0.03 0.03 -0.09 -0.04 2.12 2.05 2djuA12 VAL 36 HG13 -0.39 -0.02 -0.04 -0.04 0.97 0.47 2djuA12 VAL 36 HG23 0.04 0.01 -0.03 -0.04 0.95 0.93 2djuA12 THR 37 H -0.08 0.20 0.44 -0.55 8.28 8.30 2djuA12 THR 37 HA 0.08 0.09 0.56 -0.75 4.39 4.37 2djuA12 THR 37 HB 0.03 0.05 0.09 -0.04 4.32 4.46 2djuA12 THR 37 HG23 0.22 -0.01 -0.14 -0.04 1.22 1.25 2djuA12 TYR 38 H -0.21 0.56 0.28 -0.55 8.29 8.38 2djuA12 TYR 38 HA 0.23 0.29 0.49 -0.75 4.56 4.81 2djuA12 TYR 38 HB2 0.11 -0.26 -0.03 -0.04 3.06 2.84 2djuA12 TYR 38 HB3 0.06 0.11 -0.38 -0.04 2.98 2.73 2djuA12 TYR 38 HD2 0.02 0.01 -0.29 -0.04 7.15 6.86 2djuA12 TYR 38 HE2 -0.01 0.07 -0.10 -0.04 6.85 6.76 2djuA12 TYR 39 H 0.53 0.45 0.26 -0.55 8.29 8.98 2djuA12 TYR 39 HA -0.11 0.29 1.17 -0.75 4.56 5.16 2djuA12 TYR 39 HB2 0.32 0.04 0.16 -0.04 3.06 3.54 2djuA12 TYR 39 HB3 -0.02 -0.02 -0.07 -0.04 2.98 2.82 2djuA12 TYR 39 HD2 0.10 0.02 -0.19 -0.04 7.15 7.04 2djuA12 TYR 39 HE2 0.12 0.12 -0.08 -0.04 6.85 6.97 2djuA12 GLY 40 H -0.09 0.35 0.21 -0.55 8.43 8.35 2djuA12 GLY 40 HA2 0.17 0.23 0.64 -0.51 4.01 4.53 2djuA12 GLY 40 HA3 0.09 0.01 0.36 -0.51 4.01 3.96 2djuA12 ILE 41 H 0.02 0.30 0.32 -0.55 8.25 8.34 2djuA12 ILE 41 HA -0.02 0.31 0.91 -0.75 4.18 4.63 2djuA12 ILE 41 HB -0.02 -0.08 0.03 -0.04 1.89 1.79 2djuA12 ILE 41 HG12 -0.20 0.02 -0.19 -0.04 1.49 1.08 2djuA12 ILE 41 HG13 -0.14 0.10 -0.54 -0.04 1.21 0.59 2djuA12 ILE 41 HG23 0.23 -0.01 -0.24 -0.04 0.93 0.87 2djuA12 ILE 41 HD13 -0.29 -0.02 -0.19 -0.04 0.88 0.33 2djuA12 GLN 42 H 0.07 0.58 0.22 -0.55 8.47 8.80 2djuA12 GLN 42 HA 0.04 0.26 0.91 -0.75 4.36 4.82 2djuA12 GLN 42 HB2 0.01 0.02 0.10 -0.04 2.15 2.24 2djuA12 GLN 42 HB3 0.06 -0.01 -0.05 -0.04 2.02 1.98 2djuA12 GLN 42 HG2 -0.03 -0.03 -0.04 -0.04 2.40 2.26 2djuA12 GLN 42 HG3 0.01 0.31 0.09 -0.04 2.39 2.75 2djuA12 GLN 42 HE21 -0.01 0.03 -0.08 -0.04 6.97 6.87 2djuA12 GLN 42 HE22 -0.00 -0.04 -0.14 -0.04 7.69 7.46 2djuA12 TYR 43 H -0.19 0.23 0.12 -0.55 8.29 7.90 2djuA12 TYR 43 HA 0.09 0.57 0.88 -0.75 4.56 5.35 2djuA12 TYR 43 HB2 -0.24 -0.05 -0.14 -0.04 3.06 2.59 2djuA12 TYR 43 HB3 0.13 -0.02 -0.28 -0.04 2.98 2.77 2djuA12 TYR 43 HD2 0.05 -0.02 -0.38 -0.04 7.15 6.77 2djuA12 TYR 43 HE2 0.03 0.03 -0.14 -0.04 6.85 6.73 2djuA12 ARG 44 H 0.15 0.26 0.20 -0.55 8.46 8.52 2djuA12 ARG 44 HA 0.04 0.07 0.58 -0.75 4.34 4.28 2djuA12 ARG 44 HB2 -0.84 0.05 -0.09 -0.04 1.90 0.98 2djuA12 ARG 44 HB3 -1.28 0.01 -0.15 -0.04 1.80 0.33 2djuA12 ARG 44 HG2 -0.47 0.03 -0.26 -0.04 1.67 0.94 2djuA12 ARG 44 HG3 -0.43 0.03 -0.02 -0.04 1.67 1.21 2djuA12 ARG 44 HD2 -0.53 0.09 -0.35 -0.04 3.22 2.39 2djuA12 ARG 44 HD3 -2.20 -0.05 -0.35 -0.04 3.22 0.58 2djuA12 ALA 45 H -0.11 0.16 0.11 -0.55 8.40 8.01 2djuA12 ALA 45 HA -1.85 0.12 0.50 -0.75 4.34 2.35 2djuA12 ALA 45 HB3 -0.33 0.01 0.11 -0.04 1.41 1.15 2djuA12 ALA 46 H -0.53 0.51 0.49 -0.55 8.40 8.32 2djuA12 ALA 46 HA -0.15 0.04 0.35 -0.75 4.34 3.82 2djuA12 ALA 46 HB3 -0.13 -0.01 0.00 -0.04 1.41 1.23 2djuA12 GLY 47 H -0.15 0.34 0.35 -0.55 8.43 8.42 2djuA12 GLY 47 HA2 -0.07 -0.01 0.37 -0.51 4.01 3.78 2djuA12 GLY 47 HA3 -0.10 0.05 0.52 -0.51 4.01 3.96 2djuA12 THR 48 H -0.15 0.28 0.12 -0.55 8.28 7.97 2djuA12 THR 48 HA -0.07 0.05 0.45 -0.75 4.39 4.07 2djuA12 THR 48 HB -0.11 0.01 0.16 -0.04 4.32 4.34 2djuA12 THR 48 HG23 -0.18 0.05 -0.09 -0.04 1.22 0.96 2djuA12 GLU 49 H -0.05 0.03 0.21 -0.55 8.60 8.24 2djuA12 GLU 49 HA -0.02 0.27 0.88 -0.75 4.29 4.66 2djuA12 GLU 49 HB2 -0.02 -0.06 0.07 -0.04 2.09 2.04 2djuA12 GLU 49 HB3 -0.00 0.01 0.12 -0.04 1.99 2.08 2djuA12 GLU 49 HG2 -0.01 0.13 -0.10 -0.04 2.34 2.32 2djuA12 GLU 49 HG3 -0.02 -0.04 -0.02 -0.04 2.34 2.21 2djuA12 GLY 50 H -0.07 -0.15 0.04 -0.55 8.43 7.71 2djuA12 GLY 50 HA2 -0.02 0.04 0.37 -0.51 4.01 3.89 2djuA12 GLY 50 HA3 -0.06 -0.01 0.34 -0.51 4.01 3.77 2djuA12 PRO 51 HA 0.14 0.10 0.41 -0.51 4.44 4.59 2djuA12 PRO 51 HB2 0.04 0.12 -0.01 -0.04 2.28 2.38 2djuA12 PRO 51 HB3 0.04 0.02 0.11 -0.04 2.02 2.14 2djuA12 PRO 51 HG2 -0.02 0.02 -0.02 -0.04 2.03 1.97 2djuA12 PRO 51 HG3 0.00 0.02 0.05 -0.04 2.03 2.07 2djuA12 PRO 51 HD2 -0.03 0.03 0.20 -0.04 3.68 3.84 2djuA12 PRO 51 HD3 -0.00 0.12 0.18 -0.04 3.65 3.91 2djuA12 PHE 52 H 0.31 0.11 0.13 -0.55 8.34 8.34 2djuA12 PHE 52 HA -0.08 0.13 0.77 -0.75 4.62 4.69 2djuA12 PHE 52 HB2 -0.06 -0.02 0.07 -0.04 3.15 3.10 2djuA12 PHE 52 HB3 -0.08 0.02 -0.09 -0.04 3.06 2.86 2djuA12 PHE 52 HD2 -0.04 -0.07 -0.19 -0.04 7.28 6.94 2djuA12 PHE 52 HE2 -0.03 0.02 -0.10 -0.04 7.38 7.23 2djuA12 PHE 52 HZ -0.04 -0.01 -0.11 -0.04 7.32 7.13 2djuA12 GLN 53 H -0.24 0.49 0.31 -0.55 8.47 8.48 2djuA12 GLN 53 HA -0.14 0.04 0.39 -0.75 4.36 3.90 2djuA12 GLN 53 HB2 -1.30 -0.08 0.13 -0.04 2.15 0.85 2djuA12 GLN 53 HB3 -0.42 -0.04 0.12 -0.04 2.02 1.64 2djuA12 GLN 53 HG2 -0.40 0.11 0.18 -0.04 2.40 2.25 2djuA12 GLN 53 HG3 -0.55 -0.02 0.02 -0.04 2.39 1.79 2djuA12 GLN 53 HE21 -0.08 0.01 0.02 -0.04 6.97 6.88 2djuA12 GLN 53 HE22 -0.04 -0.02 -0.02 -0.04 7.69 7.57 2djuA12 GLU 54 H -0.08 0.15 0.17 -0.55 8.60 8.30 2djuA12 GLU 54 HA -0.01 0.24 0.81 -0.75 4.29 4.58 2djuA12 GLU 54 HB2 -0.01 0.12 -0.18 -0.04 2.09 1.98 2djuA12 GLU 54 HB3 -0.00 -0.06 0.08 -0.04 1.99 1.98 2djuA12 GLU 54 HG2 0.03 -0.04 -0.16 -0.04 2.34 2.12 2djuA12 GLU 54 HG3 0.01 0.06 -0.03 -0.04 2.34 2.35 2djuA12 VAL 55 H 0.04 0.42 0.24 -0.55 8.24 8.39 2djuA12 VAL 55 HA 0.03 0.18 1.01 -0.75 4.13 4.59 2djuA12 VAL 55 HB -0.03 -0.02 0.14 -0.04 2.12 2.16 2djuA12 VAL 55 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.75 2djuA12 VAL 55 HG23 0.23 0.04 -0.14 -0.04 0.95 1.04 2djuA12 ASP 56 H -0.03 0.27 0.14 -0.55 8.40 8.23 2djuA12 ASP 56 HA -0.04 0.12 0.89 -0.75 4.63 4.84 2djuA12 ASP 56 HB2 -0.62 -0.00 -0.04 -0.04 2.71 2.01 2djuA12 ASP 56 HB3 -0.03 0.04 -0.15 -0.04 2.70 2.51 2djuA12 GLY 57 H -0.30 0.02 0.05 -0.55 8.43 7.66 2djuA12 GLY 57 HA2 -0.18 0.04 0.22 -0.51 4.01 3.58 2djuA12 GLY 57 HA3 -0.08 0.25 0.93 -0.51 4.01 4.60 2djuA12 VAL 58 H 0.20 -0.05 0.05 -0.55 8.24 7.90 2djuA12 VAL 58 HA 0.20 0.19 0.91 -0.75 4.13 4.68 2djuA12 VAL 58 HB 0.28 0.18 0.30 -0.04 2.12 2.83 2djuA12 VAL 58 HG13 0.39 0.02 -0.08 -0.04 0.97 1.25 2djuA12 VAL 58 HG23 -0.21 0.02 -0.18 -0.04 0.95 0.54 2djuA12 ALA 59 H 0.15 0.28 0.05 -0.55 8.40 8.33 2djuA12 ALA 59 HA 0.24 0.23 0.69 -0.75 4.34 4.75 2djuA12 ALA 59 HB3 0.11 0.01 0.14 -0.04 1.41 1.62 2djuA12 THR 60 H 0.15 0.08 -0.66 -0.55 8.28 7.30 2djuA12 THR 60 HA -0.06 0.22 0.87 -0.75 4.39 4.66 2djuA12 THR 60 HB -0.12 -0.17 0.17 -0.04 4.32 4.15 2djuA12 THR 60 HG23 -0.00 0.04 -0.15 -0.04 1.22 1.07 2djuA12 THR 61 H -0.30 0.13 0.16 -0.55 8.28 7.72 2djuA12 THR 61 HA -0.98 0.19 0.58 -0.75 4.39 3.42 2djuA12 THR 61 HB -0.80 0.37 0.19 -0.04 4.32 4.05 2djuA12 THR 61 HG23 -0.30 -0.03 -0.01 -0.04 1.22 0.83 2djuA12 ARG 62 H -0.43 -0.00 -0.08 -0.55 8.46 7.39 2djuA12 ARG 62 HA -0.72 0.34 1.07 -0.75 4.34 4.28 2djuA12 ARG 62 HB2 -0.31 -0.06 0.00 -0.04 1.90 1.49 2djuA12 ARG 62 HB3 -0.19 -0.05 0.06 -0.04 1.80 1.58 2djuA12 ARG 62 HG2 -0.12 -0.03 -0.05 -0.04 1.67 1.43 2djuA12 ARG 62 HG3 -0.20 0.11 0.14 -0.04 1.67 1.68 2djuA12 ARG 62 HD2 -0.12 -0.03 -0.04 -0.04 3.22 2.99 2djuA12 ARG 62 HD3 -0.10 -0.04 -0.07 -0.04 3.22 2.97 2djuA12 TYR 63 H 0.14 0.53 0.24 -0.55 8.29 8.65 2djuA12 TYR 63 HA 0.04 0.10 0.76 -0.75 4.56 4.70 2djuA12 TYR 63 HB2 0.31 0.05 -0.27 -0.04 3.06 3.11 2djuA12 TYR 63 HB3 0.48 0.00 -0.10 -0.04 2.98 3.32 2djuA12 TYR 63 HD2 0.11 -0.06 -0.28 -0.04 7.15 6.88 2djuA12 TYR 63 HE2 0.07 -0.05 -0.13 -0.04 6.85 6.70 2djuA12 SER 64 H -0.75 0.19 0.17 -0.55 8.46 7.52 2djuA12 SER 64 HA -0.12 0.16 1.23 -0.75 4.49 5.00 2djuA12 SER 64 HB2 -0.16 0.11 0.04 -0.04 3.95 3.89 2djuA12 SER 64 HB3 -0.16 -0.09 -0.00 -0.04 3.93 3.63 2djuA12 ILE 65 H -0.16 0.45 0.26 -0.55 8.25 8.24 2djuA12 ILE 65 HA 0.03 0.17 0.87 -0.75 4.18 4.50 2djuA12 ILE 65 HB -0.12 -0.04 -0.02 -0.04 1.89 1.67 2djuA12 ILE 65 HG12 0.08 0.02 -0.20 -0.04 1.49 1.35 2djuA12 ILE 65 HG13 0.30 0.05 -0.29 -0.04 1.21 1.23 2djuA12 ILE 65 HG23 -0.81 -0.01 -0.19 -0.04 0.93 -0.12 2djuA12 ILE 65 HD13 -0.23 -0.01 -0.21 -0.04 0.88 0.39 2djuA12 GLY 66 H -0.04 0.22 0.17 -0.55 8.43 8.23 2djuA12 GLY 66 HA2 -0.07 0.23 1.06 -0.51 4.01 4.72 2djuA12 GLY 66 HA3 -0.04 0.02 0.34 -0.51 4.01 3.81 2djuA12 GLY 67 H -0.03 0.41 0.28 -0.55 8.43 8.54 2djuA12 GLY 67 HA2 0.00 0.02 0.35 -0.51 4.01 3.87 2djuA12 GLY 67 HA3 0.02 0.11 0.67 -0.51 4.01 4.31 2djuA12 LEU 68 H -0.07 0.13 -0.15 -0.55 8.37 7.73 2djuA12 LEU 68 HA -0.14 0.16 0.64 -0.75 4.35 4.25 2djuA12 LEU 68 HB2 -0.11 0.04 -0.28 -0.04 1.64 1.24 2djuA12 LEU 68 HB3 -0.42 -0.03 -0.05 -0.04 1.64 1.09 2djuA12 LEU 68 HG -0.24 -0.07 -0.54 -0.04 1.64 0.76 2djuA12 LEU 68 HD13 -0.10 0.00 -0.31 -0.04 0.93 0.49 2djuA12 LEU 68 HD23 -0.79 0.02 -0.30 -0.04 0.89 -0.22 2djuA12 SER 69 H 0.14 0.06 0.07 -0.55 8.46 8.19 2djuA12 SER 69 HA 0.07 0.18 0.80 -0.75 4.49 4.78 2djuA12 SER 69 HB2 0.10 -0.01 0.01 -0.04 3.95 4.01 2djuA12 SER 69 HB3 0.18 -0.09 0.05 -0.04 3.93 4.03 2djuA12 PRO 70 HA 0.11 0.37 0.59 -0.51 4.44 4.99 2djuA12 PRO 70 HB2 0.08 -0.25 0.08 -0.04 2.28 2.16 2djuA12 PRO 70 HB3 0.06 -0.00 -0.02 -0.04 2.02 2.02 2djuA12 PRO 70 HG2 0.07 0.02 0.15 -0.04 2.03 2.23 2djuA12 PRO 70 HG3 0.04 -0.08 0.06 -0.04 2.03 2.01 2djuA12 PRO 70 HD2 0.07 0.04 0.23 -0.04 3.68 3.97 2djuA12 PRO 70 HD3 0.05 0.17 0.20 -0.04 3.65 4.03 2djuA12 PHE 71 H 0.20 0.63 -0.09 -0.55 8.34 8.52 2djuA12 PHE 71 HA 0.04 0.09 0.25 -0.75 4.62 4.24 2djuA12 PHE 71 HB2 0.02 -0.20 -0.29 -0.04 3.15 2.64 2djuA12 PHE 71 HB3 0.03 0.12 0.32 -0.04 3.06 3.49 2djuA12 PHE 71 HD2 0.02 0.01 0.05 -0.04 7.28 7.31 2djuA12 PHE 71 HE2 0.01 -0.02 0.02 -0.04 7.38 7.35 2djuA12 PHE 71 HZ 0.01 -0.02 0.01 -0.04 7.32 7.28 2djuA12 SER 72 H 0.11 0.22 -0.00 -0.55 8.46 8.24 2djuA12 SER 72 HA -0.04 0.20 0.88 -0.75 4.49 4.78 2djuA12 SER 72 HB2 0.04 -0.07 0.05 -0.04 3.95 3.93 2djuA12 SER 72 HB3 0.12 0.04 -0.26 -0.04 3.93 3.79 2djuA12 GLU 73 H -0.11 0.20 0.16 -0.55 8.60 8.31 2djuA12 GLU 73 HA 0.03 0.18 0.95 -0.75 4.29 4.70 2djuA12 GLU 73 HB2 -0.09 0.02 -0.03 -0.04 2.09 1.95 2djuA12 GLU 73 HB3 -0.12 0.05 0.09 -0.04 1.99 1.97 2djuA12 GLU 73 HG2 -0.03 -0.00 -0.17 -0.04 2.34 2.09 2djuA12 GLU 73 HG3 -0.02 -0.02 -0.16 -0.04 2.34 2.10 2djuA12 TYR 74 H 0.08 0.48 0.20 -0.55 8.29 8.51 2djuA12 TYR 74 HA -0.15 0.14 1.00 -0.75 4.56 4.79 2djuA12 TYR 74 HB2 -0.25 0.07 -0.03 -0.04 3.06 2.81 2djuA12 TYR 74 HB3 -0.60 -0.01 -0.16 -0.04 2.98 2.18 2djuA12 TYR 74 HD2 -0.02 -0.02 -0.47 -0.04 7.15 6.60 2djuA12 TYR 74 HE2 0.01 -0.05 -0.08 -0.04 6.85 6.69 2djuA12 ALA 75 H -0.08 0.35 0.24 -0.55 8.40 8.37 2djuA12 ALA 75 HA -0.03 0.25 1.00 -0.75 4.34 4.81 2djuA12 ALA 75 HB3 0.06 0.02 0.01 -0.04 1.41 1.46 2djuA12 PHE 76 H 0.14 0.73 0.39 -0.55 8.34 9.04 2djuA12 PHE 76 HA 0.17 0.22 0.80 -0.75 4.62 5.05 2djuA12 PHE 76 HB2 0.06 0.02 0.02 -0.04 3.15 3.21 2djuA12 PHE 76 HB3 0.06 -0.05 -0.06 -0.04 3.06 2.98 2djuA12 PHE 76 HD2 0.07 0.04 -0.12 -0.04 7.28 7.23 2djuA12 PHE 76 HE2 -0.16 0.02 -0.12 -0.04 7.38 7.08 2djuA12 PHE 76 HZ -0.10 0.00 -0.18 -0.04 7.32 7.00 2djuA12 ARG 77 H 0.20 0.17 0.09 -0.55 8.46 8.36 2djuA12 ARG 77 HA -0.00 0.04 0.47 -0.75 4.34 4.10 2djuA12 ARG 77 HB2 -0.03 0.12 -0.02 -0.04 1.90 1.93 2djuA12 ARG 77 HB3 0.02 0.06 -0.21 -0.04 1.80 1.63 2djuA12 ARG 77 HG2 0.05 0.10 0.24 -0.04 1.67 2.02 2djuA12 ARG 77 HG3 -0.04 -0.03 -0.02 -0.04 1.67 1.54 2djuA12 ARG 77 HD2 -0.01 0.01 -0.17 -0.04 3.22 3.01 2djuA12 ARG 77 HD3 -0.06 -0.05 -0.08 -0.04 3.22 2.98 2djuA12 VAL 78 H -0.21 0.13 0.05 -0.55 8.24 7.66 2djuA12 VAL 78 HA -0.24 0.36 0.90 -0.75 4.13 4.39 2djuA12 VAL 78 HB -0.89 -0.03 -0.03 -0.04 2.12 1.13 2djuA12 VAL 78 HG13 -0.77 0.07 -0.09 -0.04 0.97 0.14 2djuA12 VAL 78 HG23 -1.05 -0.03 -0.15 -0.04 0.95 -0.32 2djuA12 LEU 79 H -0.13 0.47 0.15 -0.55 8.37 8.31 2djuA12 LEU 79 HA -0.09 0.10 0.67 -0.75 4.35 4.27 2djuA12 LEU 79 HB2 -0.11 0.17 -0.30 -0.04 1.64 1.36 2djuA12 LEU 79 HB3 -0.09 0.04 -0.42 -0.04 1.64 1.13 2djuA12 LEU 79 HG -0.08 0.05 -0.15 -0.04 1.64 1.42 2djuA12 LEU 79 HD13 -0.10 -0.03 -0.13 -0.04 0.93 0.63 2djuA12 LEU 79 HD23 -0.06 -0.00 -0.22 -0.04 0.89 0.56 2djuA12 ALA 80 H -0.10 0.23 0.10 -0.55 8.40 8.08 2djuA12 ALA 80 HA -1.04 0.05 0.58 -0.75 4.34 3.17 2djuA12 ALA 80 HB3 -0.33 0.08 0.08 -0.04 1.41 1.19 2djuA12 VAL 81 H -0.72 0.47 0.45 -0.55 8.24 7.89 2djuA12 VAL 81 HA -0.32 0.32 1.03 -0.75 4.13 4.41 2djuA12 VAL 81 HB -1.48 -0.03 0.06 -0.04 2.12 0.63 2djuA12 VAL 81 HG13 -0.32 -0.01 -0.23 -0.04 0.97 0.37 2djuA12 VAL 81 HG23 -0.40 0.01 -0.18 -0.04 0.95 0.33 2djuA12 ASN 82 H -0.18 0.63 0.26 -0.55 8.53 8.70 2djuA12 ASN 82 HA -0.08 0.06 0.73 -0.75 4.76 4.72 2djuA12 ASN 82 HB2 -0.05 0.08 0.24 -0.04 2.88 3.11 2djuA12 ASN 82 HB3 -0.12 0.04 -0.18 -0.04 2.79 2.49 2djuA12 ASN 82 HD21 -0.11 0.06 -0.06 -0.04 7.03 6.88 2djuA12 ASN 82 HD22 -0.06 -0.00 -0.04 -0.04 7.74 7.60 2djuA12 SER 83 H -0.01 0.18 0.16 -0.55 8.46 8.24 2djuA12 SER 83 HA 0.01 0.07 0.32 -0.75 4.49 4.14 2djuA12 SER 83 HB2 -0.01 -0.06 0.14 -0.04 3.95 3.98 2djuA12 SER 83 HB3 -0.00 0.06 -0.00 -0.04 3.93 3.95 2djuA12 ILE 84 H -0.03 -0.04 -0.31 -0.55 8.25 7.33 2djuA12 ILE 84 HA -0.02 0.04 0.38 -0.75 4.18 3.82 2djuA12 ILE 84 HB -0.04 -0.05 0.08 -0.04 1.89 1.84 2djuA12 ILE 84 HG12 -0.03 -0.06 0.02 -0.04 1.49 1.38 2djuA12 ILE 84 HG13 -0.02 0.02 0.00 -0.04 1.21 1.16 2djuA12 ILE 84 HG23 -0.03 0.01 -0.10 -0.04 0.93 0.77 2djuA12 ILE 84 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.79 2djuA12 GLY 85 H -0.06 0.01 0.03 -0.55 8.43 7.86 2djuA12 GLY 85 HA2 -0.04 0.08 0.30 -0.51 4.01 3.84 2djuA12 GLY 85 HA3 -0.04 0.12 0.49 -0.51 4.01 4.07 2djuA12 ARG 86 H -0.06 0.15 0.16 -0.55 8.46 8.16 2djuA12 ARG 86 HA -0.19 0.10 0.95 -0.75 4.34 4.44 2djuA12 ARG 86 HB2 -0.11 0.13 -0.01 -0.04 1.90 1.87 2djuA12 ARG 86 HB3 -0.10 -0.11 0.05 -0.04 1.80 1.60 2djuA12 ARG 86 HG2 -0.04 -0.09 0.13 -0.04 1.67 1.64 2djuA12 ARG 86 HG3 -0.05 0.09 0.08 -0.04 1.67 1.75 2djuA12 ARG 86 HD2 -0.01 -0.06 -0.03 -0.04 3.22 3.08 2djuA12 ARG 86 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.12 2djuA12 GLY 87 H -0.16 0.70 0.28 -0.55 8.43 8.70 2djuA12 GLY 87 HA2 -0.07 0.13 0.46 -0.51 4.01 4.02 2djuA12 GLY 87 HA3 -0.09 0.08 0.21 -0.51 4.01 3.70 2djuA12 PRO 88 HA -0.06 0.09 0.41 -0.51 4.44 4.37 2djuA12 PRO 88 HB2 -0.04 0.09 -0.06 -0.04 2.28 2.23 2djuA12 PRO 88 HB3 -0.04 -0.00 0.08 -0.04 2.02 2.01 2djuA12 PRO 88 HG2 -0.04 -0.02 0.03 -0.04 2.03 1.97 2djuA12 PRO 88 HG3 -0.03 0.00 0.03 -0.04 2.03 1.99 2djuA12 PRO 88 HD2 -0.05 0.15 0.13 -0.04 3.68 3.87 2djuA12 PRO 88 HD3 -0.05 0.14 0.12 -0.04 3.65 3.82 2djuA12 PRO 89 HA -0.08 0.11 0.32 -0.51 4.44 4.28 2djuA12 PRO 89 HB2 -0.06 0.08 -0.02 -0.04 2.28 2.23 2djuA12 PRO 89 HB3 -0.07 -0.00 -0.01 -0.04 2.02 1.90 2djuA12 PRO 89 HG2 -0.07 0.01 0.12 -0.04 2.03 2.05 2djuA12 PRO 89 HG3 -0.09 0.01 0.05 -0.04 2.03 1.96 2djuA12 PRO 89 HD2 -0.06 0.05 0.19 -0.04 3.68 3.82 2djuA12 PRO 89 HD3 -0.07 0.15 0.15 -0.04 3.65 3.84 2djuA12 SER 90 H -0.09 0.72 0.34 -0.55 8.46 8.89 2djuA12 SER 90 HA -0.03 0.04 0.36 -0.75 4.49 4.10 2djuA12 SER 90 HB2 -0.06 0.09 0.15 -0.04 3.95 4.09 2djuA12 SER 90 HB3 -0.12 -0.07 0.12 -0.04 3.93 3.82 2djuA12 GLU 91 H -0.01 0.11 0.13 -0.55 8.60 8.29 2djuA12 GLU 91 HA -0.00 0.03 0.39 -0.75 4.29 3.95 2djuA12 GLU 91 HB2 0.02 0.07 0.09 -0.04 2.09 2.22 2djuA12 GLU 91 HB3 0.01 -0.02 0.17 -0.04 1.99 2.11 2djuA12 GLU 91 HG2 0.01 -0.03 0.15 -0.04 2.34 2.43 2djuA12 GLU 91 HG3 0.03 0.05 0.12 -0.04 2.34 2.50 2djuA12 ALA 92 H -0.01 0.12 0.31 -0.55 8.40 8.28 2djuA12 ALA 92 HA 0.03 0.12 0.51 -0.75 4.34 4.25 2djuA12 ALA 92 HB3 0.01 -0.03 0.03 -0.04 1.41 1.39 2djuA12 VAL 93 H 0.11 0.67 0.36 -0.55 8.24 8.84 2djuA12 VAL 93 HA 0.07 0.16 0.99 -0.75 4.13 4.60 2djuA12 VAL 93 HB 0.11 -0.04 -0.01 -0.04 2.12 2.14 2djuA12 VAL 93 HG13 0.07 0.11 -0.09 -0.04 0.97 1.01 2djuA12 VAL 93 HG23 0.19 -0.05 -0.09 -0.04 0.95 0.97 2djuA12 ARG 94 H 0.08 0.20 0.17 -0.55 8.46 8.35 2djuA12 ARG 94 HA 0.08 0.27 1.06 -0.75 4.34 5.00 2djuA12 ARG 94 HB2 0.04 -0.00 0.14 -0.04 1.90 2.03 2djuA12 ARG 94 HB3 0.03 -0.02 -0.07 -0.04 1.80 1.70 2djuA12 ARG 94 HG2 0.02 0.01 -0.17 -0.04 1.67 1.48 2djuA12 ARG 94 HG3 0.03 0.03 -0.16 -0.04 1.67 1.53 2djuA12 ARG 94 HD2 0.01 0.01 -0.06 -0.04 3.22 3.14 2djuA12 ARG 94 HD3 -0.01 -0.02 -0.10 -0.04 3.22 3.05 2djuA12 ALA 95 H 0.18 0.62 0.32 -0.55 8.40 8.97 2djuA12 ALA 95 HA 0.11 0.14 0.91 -0.75 4.34 4.74 2djuA12 ALA 95 HB3 0.26 0.01 -0.07 -0.04 1.41 1.56 2djuA12 ARG 96 H 0.07 0.16 0.12 -0.55 8.46 8.26 2djuA12 ARG 96 HA 0.08 0.22 0.99 -0.75 4.34 4.87 2djuA12 ARG 96 HB2 -0.01 -0.08 0.04 -0.04 1.90 1.81 2djuA12 ARG 96 HB3 -0.00 -0.03 0.03 -0.04 1.80 1.75 2djuA12 ARG 96 HG2 -0.07 0.17 -0.22 -0.04 1.67 1.52 2djuA12 ARG 96 HG3 -0.08 -0.13 -0.52 -0.04 1.67 0.89 2djuA12 ARG 96 HD2 -0.18 -0.04 -0.12 -0.04 3.22 2.83 2djuA12 ARG 96 HD3 -0.46 0.06 -0.24 -0.04 3.22 2.55 2djuA12 THR 97 H 0.13 0.42 0.30 -0.55 8.28 8.58 2djuA12 THR 97 HA 0.09 0.01 0.44 -0.75 4.39 4.17 2djuA12 THR 97 HB 0.07 0.30 0.05 -0.04 4.32 4.70 2djuA12 THR 97 HG23 0.13 -0.04 -0.10 -0.04 1.22 1.17 2djuA12 GLY 98 H 0.07 0.14 -0.17 -0.55 8.43 7.92 2djuA12 GLY 98 HA2 0.13 0.08 0.38 -0.51 4.01 4.09 2djuA12 GLY 98 HA3 0.07 0.02 0.30 -0.51 4.01 3.90 2djuA12 GLU 99 H 0.11 0.09 0.18 -0.55 8.60 8.43 2djuA12 GLU 99 HA 0.13 0.13 0.57 -0.75 4.29 4.37 2djuA12 GLU 99 HB2 -0.18 0.04 0.11 -0.04 2.09 2.02 2djuA12 GLU 99 HB3 -0.11 0.05 0.07 -0.04 1.99 1.96 2djuA12 GLU 99 HG2 -0.19 0.03 0.00 -0.04 2.34 2.15 2djuA12 GLU 99 HG3 0.00 -0.08 0.09 -0.04 2.34 2.31 2djuA12 GLN 100 H -0.01 0.31 0.18 -0.55 8.47 8.40 2djuA12 GLN 100 HA -0.01 0.15 0.63 -0.75 4.36 4.38 2djuA12 GLN 100 HB2 0.02 0.08 -0.28 -0.04 2.15 1.93 2djuA12 GLN 100 HB3 0.01 -0.03 -0.02 -0.04 2.02 1.95 2djuA12 GLN 100 HG2 0.00 -0.05 0.02 -0.04 2.40 2.33 2djuA12 GLN 100 HG3 0.00 0.05 0.13 -0.04 2.39 2.53 2djuA12 GLN 100 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 2djuA12 GLN 100 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.60 2djuA12 SER 101 H -0.01 0.17 0.06 -0.55 8.46 8.14 2djuA12 SER 101 HA -0.02 0.21 0.68 -0.75 4.49 4.60 2djuA12 SER 101 HB2 -0.01 -0.01 0.12 -0.04 3.95 4.01 2djuA12 SER 101 HB3 -0.01 0.05 0.19 -0.04 3.93 4.11 2djuA12 GLY 102 H -0.00 0.11 -0.65 -0.55 8.43 7.34 2djuA12 GLY 102 HA2 0.00 0.15 0.69 -0.51 4.01 4.34 2djuA12 GLY 102 HA3 0.01 0.02 0.28 -0.51 4.01 3.81 2djuA12 PRO 103 HA 0.01 0.09 0.38 -0.51 4.44 4.42 2djuA12 PRO 103 HB2 0.02 0.03 0.16 -0.04 2.28 2.45 2djuA12 PRO 103 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 2djuA12 PRO 103 HG2 0.02 0.06 0.12 -0.04 2.03 2.19 2djuA12 PRO 103 HG3 0.04 0.08 0.10 -0.04 2.03 2.21 2djuA12 PRO 103 HD2 0.01 -0.08 0.07 -0.04 3.68 3.64 2djuA12 PRO 103 HD3 0.02 0.12 0.13 -0.04 3.65 3.89 2djuA12 SER 104 H 0.00 0.47 0.25 -0.55 8.46 8.64 2djuA12 SER 104 HA -0.01 0.13 0.86 -0.75 4.49 4.71 2djuA12 SER 104 HB2 -0.01 0.05 -0.18 -0.04 3.95 3.77 2djuA12 SER 104 HB3 -0.01 0.04 0.04 -0.04 3.93 3.96 2djuA12 SER 105 H -0.00 0.18 0.11 -0.55 8.46 8.20 2djuA12 SER 105 HA 0.00 0.09 0.34 -0.75 4.49 4.16 2djuA12 SER 105 HB2 -0.00 -0.05 0.14 -0.04 3.95 4.00 2djuA12 SER 105 HB3 0.00 0.03 -0.03 -0.04 3.93 3.89 2djuA12 GLY 106 H -0.00 0.04 -0.24 -0.55 8.43 7.69 2djuA12 GLY 106 HA2 -0.00 0.20 0.50 -0.51 4.01 4.21 2djuA12 GLY 106 HA3 -0.00 0.00 0.13 -0.51 4.01 3.63