============================================================================= 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 10.000 0.997 1.878 -99.200 -91.000 TRP6 28 1.020 8.432 1.602 0.222 -99.200 -91.000 TYR 38 0.840 11.268 -6.645 -7.385 -99.200 -91.000 TYR 39 0.840 13.370 -2.573 -0.771 -99.200 -91.000 TYR 43 0.840 -2.622 -2.438 -3.921 -99.200 -91.000 PHE 52 1.000 -4.190 -9.503 1.102 -99.200 -91.000 TYR 63 0.840 3.905 2.331 -6.070 -99.200 -91.000 PHE 71 1.000 -16.391 6.868 4.869 -99.200 -91.000 TYR 74 0.840 -8.448 -1.391 -0.511 -99.200 -91.000 PHE 76 1.000 -2.156 0.886 1.216 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djuA4 GLY 1 HA2 -0.01 -0.10 0.21 -0.51 4.01 3.60 2djuA4 GLY 1 HA3 -0.01 -0.01 0.11 -0.51 4.01 3.59 2djuA4 SER 2 H -0.01 0.08 0.07 -0.55 8.46 8.05 2djuA4 SER 2 HA -0.01 -0.01 0.29 -0.75 4.49 4.02 2djuA4 SER 2 HB2 -0.01 0.12 -0.14 -0.04 3.95 3.88 2djuA4 SER 2 HB3 -0.01 -0.03 0.16 -0.04 3.93 4.02 2djuA4 SER 3 H -0.01 0.02 -0.28 -0.55 8.46 7.65 2djuA4 SER 3 HA -0.01 0.11 0.76 -0.75 4.49 4.60 2djuA4 SER 3 HB2 -0.01 0.11 -0.07 -0.04 3.95 3.94 2djuA4 SER 3 HB3 -0.01 -0.06 0.03 -0.04 3.93 3.84 2djuA4 GLY 4 H -0.01 0.14 0.10 -0.55 8.43 8.11 2djuA4 GLY 4 HA2 -0.01 0.09 0.50 -0.51 4.01 4.09 2djuA4 GLY 4 HA3 -0.01 -0.08 0.39 -0.51 4.01 3.80 2djuA4 SER 5 H -0.01 0.03 0.12 -0.55 8.46 8.05 2djuA4 SER 5 HA -0.01 0.06 0.42 -0.75 4.49 4.20 2djuA4 SER 5 HB2 -0.01 -0.04 0.12 -0.04 3.95 3.98 2djuA4 SER 5 HB3 -0.01 0.01 -0.01 -0.04 3.93 3.88 2djuA4 SER 6 H -0.02 0.16 0.17 -0.55 8.46 8.22 2djuA4 SER 6 HA -0.02 0.11 0.79 -0.75 4.49 4.61 2djuA4 SER 6 HB2 -0.02 0.09 -0.20 -0.04 3.95 3.78 2djuA4 SER 6 HB3 -0.02 -0.03 0.04 -0.04 3.93 3.88 2djuA4 GLY 7 H -0.03 0.13 0.02 -0.55 8.43 8.00 2djuA4 GLY 7 HA2 -0.04 -0.02 0.35 -0.51 4.01 3.78 2djuA4 GLY 7 HA3 -0.06 0.09 0.17 -0.51 4.01 3.71 2djuA4 PRO 8 HA -0.05 0.03 0.39 -0.51 4.44 4.31 2djuA4 PRO 8 HB2 -0.12 0.12 0.01 -0.04 2.28 2.26 2djuA4 PRO 8 HB3 -0.10 -0.08 0.04 -0.04 2.02 1.84 2djuA4 PRO 8 HG2 -0.15 0.17 -0.02 -0.04 2.03 1.98 2djuA4 PRO 8 HG3 -0.19 -0.13 -0.12 -0.04 2.03 1.55 2djuA4 PRO 8 HD2 -0.09 0.13 -0.11 -0.04 3.68 3.56 2djuA4 PRO 8 HD3 -0.09 -0.02 0.13 -0.04 3.65 3.62 2djuA4 LYS 9 H -0.03 -0.01 0.14 -0.55 8.42 7.98 2djuA4 LYS 9 HA -0.02 0.22 0.73 -0.75 4.32 4.50 2djuA4 LYS 9 HB2 0.02 -0.09 0.02 -0.04 1.87 1.77 2djuA4 LYS 9 HB3 0.01 0.11 0.05 -0.04 1.79 1.93 2djuA4 LYS 9 HG2 -0.01 -0.05 -0.06 -0.04 1.46 1.30 2djuA4 LYS 9 HG3 0.01 -0.05 0.02 -0.04 1.46 1.39 2djuA4 LYS 9 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.59 2djuA4 LYS 9 HD3 0.00 0.03 0.02 -0.04 1.68 1.69 2djuA4 LYS 9 HE2 -0.01 0.08 0.04 -0.04 2.99 3.05 2djuA4 LYS 9 HE3 -0.02 0.05 -0.20 -0.04 2.99 2.78 2djuA4 PRO 10 HA -0.02 0.07 0.47 -0.51 4.44 4.45 2djuA4 PRO 10 HB2 -0.01 -0.00 -0.11 -0.04 2.28 2.12 2djuA4 PRO 10 HB3 -0.03 0.34 -0.12 -0.04 2.02 2.17 2djuA4 PRO 10 HG2 0.00 -0.05 0.04 -0.04 2.03 1.98 2djuA4 PRO 10 HG3 -0.01 0.04 0.03 -0.04 2.03 2.05 2djuA4 PRO 10 HD2 -0.00 0.01 0.21 -0.04 3.68 3.85 2djuA4 PRO 10 HD3 -0.02 0.19 0.21 -0.04 3.65 3.99 2djuA4 PRO 11 HA 0.16 0.14 0.40 -0.51 4.44 4.63 2djuA4 PRO 11 HB2 -0.05 0.03 -0.08 -0.04 2.28 2.13 2djuA4 PRO 11 HB3 0.10 0.07 0.01 -0.04 2.02 2.16 2djuA4 PRO 11 HG2 -0.14 -0.03 -0.04 -0.04 2.03 1.78 2djuA4 PRO 11 HG3 -0.23 -0.11 -0.41 -0.04 2.03 1.24 2djuA4 PRO 11 HD2 -0.04 0.23 0.20 -0.04 3.68 4.03 2djuA4 PRO 11 HD3 -0.00 -0.09 0.16 -0.04 3.65 3.68 2djuA4 ILE 12 H 0.16 0.25 0.13 -0.55 8.25 8.24 2djuA4 ILE 12 HA 0.07 0.21 0.93 -0.75 4.18 4.64 2djuA4 ILE 12 HB 0.06 -0.10 0.18 -0.04 1.89 1.98 2djuA4 ILE 12 HG12 0.09 0.01 -0.02 -0.04 1.49 1.53 2djuA4 ILE 12 HG13 0.08 -0.03 -0.29 -0.04 1.21 0.93 2djuA4 ILE 12 HG23 0.05 0.06 -0.19 -0.04 0.93 0.81 2djuA4 ILE 12 HD13 0.04 0.01 -0.01 -0.04 0.88 0.89 2djuA4 ASP 13 H 0.07 0.18 0.17 -0.55 8.40 8.27 2djuA4 ASP 13 HA 0.06 0.06 0.31 -0.75 4.63 4.31 2djuA4 ASP 13 HB2 0.06 -0.07 -0.20 -0.04 2.71 2.46 2djuA4 ASP 13 HB3 0.09 0.00 0.22 -0.04 2.70 2.97 2djuA4 LEU 14 H 0.09 -0.01 -0.21 -0.55 8.37 7.69 2djuA4 LEU 14 HA 0.20 0.28 0.60 -0.75 4.35 4.68 2djuA4 LEU 14 HB2 0.07 -0.04 -0.04 -0.04 1.64 1.59 2djuA4 LEU 14 HB3 0.07 0.04 0.11 -0.04 1.64 1.82 2djuA4 LEU 14 HG 0.10 -0.01 -0.15 -0.04 1.64 1.53 2djuA4 LEU 14 HD13 0.02 -0.04 -0.17 -0.04 0.93 0.71 2djuA4 LEU 14 HD23 0.02 0.04 -0.08 -0.04 0.89 0.83 2djuA4 VAL 15 H 0.13 0.70 0.47 -0.55 8.24 8.99 2djuA4 VAL 15 HA 0.06 0.10 0.69 -0.75 4.13 4.23 2djuA4 VAL 15 HB 0.04 -0.01 -0.11 -0.04 2.12 2.00 2djuA4 VAL 15 HG13 0.03 0.02 0.08 -0.04 0.97 1.06 2djuA4 VAL 15 HG23 0.05 0.14 -0.50 -0.04 0.95 0.60 2djuA4 VAL 16 H 0.04 0.17 0.16 -0.55 8.24 8.05 2djuA4 VAL 16 HA -0.01 0.21 1.01 -0.75 4.13 4.57 2djuA4 VAL 16 HB 0.02 -0.01 0.06 -0.04 2.12 2.16 2djuA4 VAL 16 HG13 -0.05 -0.00 -0.05 -0.04 0.97 0.82 2djuA4 VAL 16 HG23 0.03 -0.01 -0.12 -0.04 0.95 0.81 2djuA4 THR 17 H -0.03 0.22 0.18 -0.55 8.28 8.10 2djuA4 THR 17 HA -0.01 0.22 0.91 -0.75 4.39 4.76 2djuA4 THR 17 HB -0.02 0.04 -0.08 -0.04 4.32 4.22 2djuA4 THR 17 HG23 -0.04 0.01 -0.04 -0.04 1.22 1.11 2djuA4 GLU 18 H -0.05 0.08 0.20 -0.55 8.60 8.28 2djuA4 GLU 18 HA -0.02 0.25 0.96 -0.75 4.29 4.72 2djuA4 GLU 18 HB2 -0.06 -0.06 0.06 -0.04 2.09 1.99 2djuA4 GLU 18 HB3 -0.04 0.01 -0.08 -0.04 1.99 1.84 2djuA4 GLU 18 HG2 -0.03 0.08 -0.03 -0.04 2.34 2.32 2djuA4 GLU 18 HG3 -0.04 -0.03 -0.23 -0.04 2.34 2.01 2djuA4 THR 19 H -0.02 0.26 0.14 -0.55 8.28 8.12 2djuA4 THR 19 HA -0.03 0.06 0.94 -0.75 4.39 4.61 2djuA4 THR 19 HB 0.03 0.05 0.00 -0.04 4.32 4.36 2djuA4 THR 19 HG23 0.01 0.02 -0.11 -0.04 1.22 1.10 2djuA4 THR 20 H -0.02 0.68 0.24 -0.55 8.28 8.63 2djuA4 THR 20 HA 0.00 0.22 0.96 -0.75 4.39 4.82 2djuA4 THR 20 HB -0.02 -0.16 -0.00 -0.04 4.32 4.10 2djuA4 THR 20 HG23 -0.01 0.02 0.07 -0.04 1.22 1.25 2djuA4 ALA 21 H 0.01 0.16 0.15 -0.55 8.40 8.18 2djuA4 ALA 21 HA 0.05 0.22 0.38 -0.75 4.34 4.24 2djuA4 ALA 21 HB3 0.02 0.09 -0.04 -0.04 1.41 1.44 2djuA4 THR 22 H 0.00 -0.02 -0.19 -0.55 8.28 7.52 2djuA4 THR 22 HA 0.01 0.37 0.66 -0.75 4.39 4.67 2djuA4 THR 22 HB 0.00 0.00 0.21 -0.04 4.32 4.50 2djuA4 THR 22 HG23 0.02 0.02 -0.18 -0.04 1.22 1.04 2djuA4 SER 23 H -0.01 0.26 -0.31 -0.55 8.46 7.85 2djuA4 SER 23 HA -0.06 0.27 0.66 -0.75 4.49 4.60 2djuA4 SER 23 HB2 -0.05 -0.11 -0.11 -0.04 3.95 3.63 2djuA4 SER 23 HB3 -0.08 0.16 0.11 -0.04 3.93 4.08 2djuA4 VAL 24 H -0.13 0.64 0.30 -0.55 8.24 8.50 2djuA4 VAL 24 HA -0.10 0.03 0.74 -0.75 4.13 4.04 2djuA4 VAL 24 HB -0.37 -0.07 -0.08 -0.04 2.12 1.56 2djuA4 VAL 24 HG13 -0.31 0.03 0.02 -0.04 0.97 0.67 2djuA4 VAL 24 HG23 0.10 0.02 -0.33 -0.04 0.95 0.70 2djuA4 THR 25 H -0.14 0.75 0.38 -0.55 8.28 8.72 2djuA4 THR 25 HA -0.15 0.22 1.15 -0.75 4.39 4.86 2djuA4 THR 25 HB -0.08 -0.26 0.27 -0.04 4.32 4.21 2djuA4 THR 25 HG23 -0.07 0.03 -0.11 -0.04 1.22 1.02 2djuA4 LEU 26 H -0.01 0.65 0.38 -0.55 8.37 8.85 2djuA4 LEU 26 HA 0.01 0.21 1.07 -0.75 4.35 4.89 2djuA4 LEU 26 HB2 -0.13 -0.06 -0.15 -0.04 1.64 1.26 2djuA4 LEU 26 HB3 0.33 -0.02 -0.02 -0.04 1.64 1.89 2djuA4 LEU 26 HG 0.22 0.09 -0.09 -0.04 1.64 1.82 2djuA4 LEU 26 HD13 -0.04 0.01 -0.18 -0.04 0.93 0.68 2djuA4 LEU 26 HD23 0.04 -0.01 -0.22 -0.04 0.89 0.66 2djuA4 THR 27 H 0.13 0.68 0.40 -0.55 8.28 8.94 2djuA4 THR 27 HA -0.11 0.22 1.13 -0.75 4.39 4.86 2djuA4 THR 27 HB -0.08 0.05 0.06 -0.04 4.32 4.31 2djuA4 THR 27 HG23 -0.07 -0.01 -0.12 -0.04 1.22 0.97 2djuA4 TRP 28 H -0.46 0.53 0.33 -0.55 7.97 7.82 2djuA4 TRP 28 HA -0.02 0.35 0.57 -0.75 4.62 4.76 2djuA4 TRP 28 HB2 -0.01 0.13 -0.01 -0.04 3.23 3.30 2djuA4 TRP 28 HB3 -0.00 -0.06 -0.34 -0.04 3.23 2.78 2djuA4 TRP 28 HD1 -0.12 0.31 -0.29 -0.04 7.22 7.07 2djuA4 TRP 28 HE1 -0.70 0.00 -0.14 -0.04 10.20 9.32 2djuA4 TRP 28 HE3 -0.00 -0.10 -0.55 -0.04 7.59 6.90 2djuA4 TRP 28 HZ2 -0.09 0.15 -0.04 -0.04 7.44 7.42 2djuA4 TRP 28 HZ3 0.06 -0.03 -0.15 -0.04 7.13 6.96 2djuA4 TRP 28 HH2 0.08 -0.05 -0.25 -0.04 7.19 6.93 2djuA4 ASP 29 H 0.23 0.71 0.23 -0.55 8.40 9.02 2djuA4 ASP 29 HA -0.09 0.17 0.88 -0.75 4.63 4.84 2djuA4 ASP 29 HB2 0.07 0.01 -0.04 -0.04 2.71 2.71 2djuA4 ASP 29 HB3 0.04 -0.11 0.02 -0.04 2.70 2.60 2djuA4 SER 30 H -0.02 0.14 0.14 -0.55 8.46 8.17 2djuA4 SER 30 HA 0.04 0.09 0.34 -0.75 4.49 4.20 2djuA4 SER 30 HB2 0.04 -0.04 0.12 -0.04 3.95 4.03 2djuA4 SER 30 HB3 0.10 0.10 0.02 -0.04 3.93 4.11 2djuA4 GLY 31 H 0.08 0.03 -0.21 -0.55 8.43 7.79 2djuA4 GLY 31 HA2 0.08 -0.04 0.30 -0.51 4.01 3.84 2djuA4 GLY 31 HA3 0.12 0.18 0.42 -0.51 4.01 4.23 2djuA4 ASN 32 H 0.16 0.51 -0.68 -0.55 8.53 7.98 2djuA4 ASN 32 HA 0.05 0.12 0.65 -0.75 4.76 4.82 2djuA4 ASN 32 HB2 0.13 0.08 0.06 -0.04 2.88 3.12 2djuA4 ASN 32 HB3 0.05 -0.14 0.09 -0.04 2.79 2.75 2djuA4 ASN 32 HD21 0.16 0.14 0.07 -0.04 7.03 7.36 2djuA4 ASN 32 HD22 0.02 0.55 0.10 -0.04 7.74 8.37 2djuA4 SER 33 H 0.03 0.08 0.17 -0.55 8.46 8.20 2djuA4 SER 33 HA 0.03 0.20 0.76 -0.75 4.49 4.73 2djuA4 SER 33 HB2 0.02 0.02 0.03 -0.04 3.95 3.99 2djuA4 SER 33 HB3 0.02 -0.01 0.00 -0.04 3.93 3.90 2djuA4 GLU 34 H 0.03 -0.08 0.05 -0.55 8.60 8.05 2djuA4 GLU 34 HA 0.02 0.22 0.70 -0.75 4.29 4.48 2djuA4 GLU 34 HB2 0.01 0.07 0.04 -0.04 2.09 2.16 2djuA4 GLU 34 HB3 0.01 -0.04 0.04 -0.04 1.99 1.96 2djuA4 GLU 34 HG2 0.00 -0.10 -0.03 -0.04 2.34 2.18 2djuA4 GLU 34 HG3 0.00 0.03 -0.57 -0.04 2.34 1.76 2djuA4 PRO 35 HA 0.05 0.09 0.39 -0.51 4.44 4.46 2djuA4 PRO 35 HB2 0.03 0.06 0.13 -0.04 2.28 2.46 2djuA4 PRO 35 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 2djuA4 PRO 35 HG2 0.02 -0.01 0.13 -0.04 2.03 2.13 2djuA4 PRO 35 HG3 0.02 0.04 0.10 -0.04 2.03 2.15 2djuA4 PRO 35 HD2 0.01 0.04 0.17 -0.04 3.68 3.86 2djuA4 PRO 35 HD3 0.02 0.19 0.20 -0.04 3.65 4.01 2djuA4 VAL 36 H 0.07 0.26 0.23 -0.55 8.24 8.26 2djuA4 VAL 36 HA -0.04 -0.05 0.37 -0.75 4.13 3.65 2djuA4 VAL 36 HB 0.02 0.03 -0.03 -0.04 2.12 2.11 2djuA4 VAL 36 HG13 -0.37 -0.09 -0.14 -0.04 0.97 0.33 2djuA4 VAL 36 HG23 -0.05 0.01 -0.03 -0.04 0.95 0.85 2djuA4 THR 37 H -0.09 0.10 0.34 -0.55 8.28 8.08 2djuA4 THR 37 HA 0.07 0.10 0.57 -0.75 4.39 4.38 2djuA4 THR 37 HB -0.03 0.19 0.19 -0.04 4.32 4.62 2djuA4 THR 37 HG23 0.22 -0.01 -0.15 -0.04 1.22 1.25 2djuA4 TYR 38 H -0.24 0.79 0.36 -0.55 8.29 8.65 2djuA4 TYR 38 HA 0.18 0.17 0.40 -0.75 4.56 4.56 2djuA4 TYR 38 HB2 0.08 -0.18 -0.02 -0.04 3.06 2.90 2djuA4 TYR 38 HB3 0.05 0.15 -0.35 -0.04 2.98 2.79 2djuA4 TYR 38 HD2 0.01 0.03 -0.34 -0.04 7.15 6.82 2djuA4 TYR 38 HE2 -0.02 0.05 -0.13 -0.04 6.85 6.71 2djuA4 TYR 39 H 0.50 0.45 0.24 -0.55 8.29 8.93 2djuA4 TYR 39 HA -0.09 0.23 1.19 -0.75 4.56 5.14 2djuA4 TYR 39 HB2 0.28 0.08 0.20 -0.04 3.06 3.58 2djuA4 TYR 39 HB3 -0.07 0.02 0.00 -0.04 2.98 2.89 2djuA4 TYR 39 HD2 0.05 -0.01 -0.18 -0.04 7.15 6.97 2djuA4 TYR 39 HE2 0.10 0.07 -0.06 -0.04 6.85 6.92 2djuA4 GLY 40 H -0.05 0.47 0.29 -0.55 8.43 8.59 2djuA4 GLY 40 HA2 0.16 0.27 0.80 -0.51 4.01 4.74 2djuA4 GLY 40 HA3 0.09 -0.00 0.38 -0.51 4.01 3.97 2djuA4 ILE 41 H 0.04 0.30 0.33 -0.55 8.25 8.37 2djuA4 ILE 41 HA -0.01 0.28 0.89 -0.75 4.18 4.59 2djuA4 ILE 41 HB 0.05 -0.07 0.01 -0.04 1.89 1.84 2djuA4 ILE 41 HG12 -0.17 0.04 -0.15 -0.04 1.49 1.17 2djuA4 ILE 41 HG13 -0.09 0.04 -0.64 -0.04 1.21 0.48 2djuA4 ILE 41 HG23 0.24 -0.01 -0.21 -0.04 0.93 0.91 2djuA4 ILE 41 HD13 -0.05 -0.02 -0.19 -0.04 0.88 0.58 2djuA4 GLN 42 H 0.11 0.56 0.25 -0.55 8.47 8.84 2djuA4 GLN 42 HA 0.11 0.20 0.85 -0.75 4.36 4.76 2djuA4 GLN 42 HB2 0.00 0.01 0.07 -0.04 2.15 2.20 2djuA4 GLN 42 HB3 0.04 -0.01 -0.04 -0.04 2.02 1.97 2djuA4 GLN 42 HG2 0.03 0.35 0.07 -0.04 2.40 2.81 2djuA4 GLN 42 HG3 0.01 -0.12 -0.29 -0.04 2.39 1.95 2djuA4 GLN 42 HE21 -0.04 -0.03 -0.11 -0.04 6.97 6.74 2djuA4 GLN 42 HE22 -0.07 -0.01 -0.06 -0.04 7.69 7.51 2djuA4 TYR 43 H -0.11 0.21 0.14 -0.55 8.29 7.99 2djuA4 TYR 43 HA 0.11 0.55 0.89 -0.75 4.56 5.35 2djuA4 TYR 43 HB2 -0.27 -0.06 -0.09 -0.04 3.06 2.59 2djuA4 TYR 43 HB3 0.04 0.01 -0.22 -0.04 2.98 2.77 2djuA4 TYR 43 HD2 0.03 -0.03 -0.35 -0.04 7.15 6.75 2djuA4 TYR 43 HE2 0.05 0.06 -0.16 -0.04 6.85 6.75 2djuA4 ARG 44 H 0.16 0.27 0.20 -0.55 8.46 8.54 2djuA4 ARG 44 HA 0.04 0.06 0.47 -0.75 4.34 4.16 2djuA4 ARG 44 HB2 -0.72 0.12 -0.04 -0.04 1.90 1.22 2djuA4 ARG 44 HB3 -1.57 0.02 -0.17 -0.04 1.80 0.03 2djuA4 ARG 44 HG2 -0.67 0.04 -0.19 -0.04 1.67 0.82 2djuA4 ARG 44 HG3 -0.36 -0.15 0.07 -0.04 1.67 1.20 2djuA4 ARG 44 HD2 -0.64 0.14 -0.75 -0.04 3.22 1.92 2djuA4 ARG 44 HD3 -0.96 0.17 -0.39 -0.04 3.22 2.00 2djuA4 ALA 45 H -0.19 0.15 0.12 -0.55 8.40 7.93 2djuA4 ALA 45 HA -1.55 0.18 0.50 -0.75 4.34 2.72 2djuA4 ALA 45 HB3 -0.39 -0.01 0.10 -0.04 1.41 1.06 2djuA4 ALA 46 H -0.45 0.68 0.31 -0.55 8.40 8.40 2djuA4 ALA 46 HA -0.11 0.08 0.42 -0.75 4.34 3.98 2djuA4 ALA 46 HB3 -0.10 0.00 -0.00 -0.04 1.41 1.27 2djuA4 GLY 47 H -0.14 0.41 0.21 -0.55 8.43 8.36 2djuA4 GLY 47 HA2 -0.06 0.07 0.33 -0.51 4.01 3.84 2djuA4 GLY 47 HA3 -0.10 0.07 0.42 -0.51 4.01 3.89 2djuA4 THR 48 H -0.13 0.13 -0.02 -0.55 8.28 7.71 2djuA4 THR 48 HA -0.07 0.06 0.31 -0.75 4.39 3.94 2djuA4 THR 48 HB -0.10 0.02 0.11 -0.04 4.32 4.30 2djuA4 THR 48 HG23 -0.20 -0.03 0.04 -0.04 1.22 0.99 2djuA4 GLU 49 H -0.14 -0.02 -0.54 -0.55 8.60 7.34 2djuA4 GLU 49 HA -0.02 -0.02 0.24 -0.75 4.29 3.74 2djuA4 GLU 49 HB2 -0.01 0.13 -0.08 -0.04 2.09 2.09 2djuA4 GLU 49 HB3 -0.01 0.14 0.21 -0.04 1.99 2.29 2djuA4 GLU 49 HG2 0.06 0.01 0.15 -0.04 2.34 2.51 2djuA4 GLU 49 HG3 0.06 -0.05 0.05 -0.04 2.34 2.36 2djuA4 GLY 50 H -0.22 -0.08 -0.25 -0.55 8.43 7.33 2djuA4 GLY 50 HA2 -0.03 0.23 0.74 -0.51 4.01 4.43 2djuA4 GLY 50 HA3 -0.09 -0.00 0.24 -0.51 4.01 3.64 2djuA4 PRO 51 HA 0.09 0.05 0.45 -0.51 4.44 4.52 2djuA4 PRO 51 HB2 -0.01 0.08 -0.00 -0.04 2.28 2.31 2djuA4 PRO 51 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 2djuA4 PRO 51 HG2 -0.05 0.01 0.13 -0.04 2.03 2.08 2djuA4 PRO 51 HG3 -0.02 0.03 0.08 -0.04 2.03 2.09 2djuA4 PRO 51 HD2 -0.07 0.04 0.17 -0.04 3.68 3.78 2djuA4 PRO 51 HD3 -0.02 0.15 0.16 -0.04 3.65 3.89 2djuA4 PHE 52 H 0.39 0.13 0.20 -0.55 8.34 8.51 2djuA4 PHE 52 HA -0.10 0.03 0.48 -0.75 4.62 4.27 2djuA4 PHE 52 HB2 -0.05 -0.01 0.09 -0.04 3.15 3.14 2djuA4 PHE 52 HB3 -0.09 -0.02 -0.04 -0.04 3.06 2.87 2djuA4 PHE 52 HD2 -0.04 -0.02 -0.14 -0.04 7.28 7.04 2djuA4 PHE 52 HE2 -0.04 0.02 -0.09 -0.04 7.38 7.23 2djuA4 PHE 52 HZ -0.04 -0.03 -0.09 -0.04 7.32 7.12 2djuA4 GLN 53 H -0.24 0.38 0.33 -0.55 8.47 8.39 2djuA4 GLN 53 HA -0.11 0.08 0.41 -0.75 4.36 3.98 2djuA4 GLN 53 HB2 -1.04 -0.09 0.14 -0.04 2.15 1.12 2djuA4 GLN 53 HB3 -0.27 -0.05 0.16 -0.04 2.02 1.82 2djuA4 GLN 53 HG2 -0.35 0.04 0.18 -0.04 2.40 2.23 2djuA4 GLN 53 HG3 -0.58 -0.02 0.05 -0.04 2.39 1.80 2djuA4 GLN 53 HE21 -0.02 0.01 0.04 -0.04 6.97 6.96 2djuA4 GLN 53 HE22 -0.01 -0.01 0.04 -0.04 7.69 7.67 2djuA4 GLU 54 H -0.04 0.16 0.18 -0.55 8.60 8.36 2djuA4 GLU 54 HA 0.03 0.24 0.82 -0.75 4.29 4.63 2djuA4 GLU 54 HB2 0.01 0.13 -0.17 -0.04 2.09 2.01 2djuA4 GLU 54 HB3 0.01 -0.05 0.08 -0.04 1.99 1.98 2djuA4 GLU 54 HG2 0.03 -0.07 -0.19 -0.04 2.34 2.06 2djuA4 GLU 54 HG3 0.03 0.00 0.01 -0.04 2.34 2.35 2djuA4 VAL 55 H 0.06 0.36 0.25 -0.55 8.24 8.36 2djuA4 VAL 55 HA 0.02 0.17 0.98 -0.75 4.13 4.55 2djuA4 VAL 55 HB 0.01 -0.04 0.13 -0.04 2.12 2.18 2djuA4 VAL 55 HG13 -0.17 -0.00 -0.17 -0.04 0.97 0.59 2djuA4 VAL 55 HG23 0.22 0.04 -0.23 -0.04 0.95 0.95 2djuA4 ASP 56 H -0.04 0.27 0.14 -0.55 8.40 8.22 2djuA4 ASP 56 HA -0.01 0.15 0.89 -0.75 4.63 4.91 2djuA4 ASP 56 HB2 -0.71 0.00 -0.04 -0.04 2.71 1.92 2djuA4 ASP 56 HB3 -0.01 0.02 -0.15 -0.04 2.70 2.52 2djuA4 GLY 57 H -0.29 0.08 0.07 -0.55 8.43 7.74 2djuA4 GLY 57 HA2 -0.20 0.05 0.25 -0.51 4.01 3.59 2djuA4 GLY 57 HA3 -0.12 0.24 0.94 -0.51 4.01 4.57 2djuA4 VAL 58 H 0.14 0.03 0.09 -0.55 8.24 7.94 2djuA4 VAL 58 HA 0.11 0.17 0.85 -0.75 4.13 4.50 2djuA4 VAL 58 HB 0.25 0.27 0.34 -0.04 2.12 2.94 2djuA4 VAL 58 HG13 0.32 0.02 -0.07 -0.04 0.97 1.20 2djuA4 VAL 58 HG23 -0.20 -0.02 -0.15 -0.04 0.95 0.54 2djuA4 ALA 59 H 0.12 0.30 0.06 -0.55 8.40 8.33 2djuA4 ALA 59 HA 0.22 0.17 0.70 -0.75 4.34 4.68 2djuA4 ALA 59 HB3 0.10 0.04 0.16 -0.04 1.41 1.67 2djuA4 THR 60 H 0.15 0.18 -0.63 -0.55 8.28 7.42 2djuA4 THR 60 HA -0.05 0.21 0.83 -0.75 4.39 4.62 2djuA4 THR 60 HB -0.11 -0.09 0.13 -0.04 4.32 4.21 2djuA4 THR 60 HG23 -0.00 0.05 -0.04 -0.04 1.22 1.19 2djuA4 THR 61 H -0.28 0.16 0.12 -0.55 8.28 7.74 2djuA4 THR 61 HA -1.18 0.21 0.66 -0.75 4.39 3.33 2djuA4 THR 61 HB -0.68 0.30 0.31 -0.04 4.32 4.21 2djuA4 THR 61 HG23 -0.31 -0.03 -0.06 -0.04 1.22 0.78 2djuA4 ARG 62 H -0.44 0.07 -0.43 -0.55 8.46 7.11 2djuA4 ARG 62 HA -0.57 0.28 0.77 -0.75 4.34 4.06 2djuA4 ARG 62 HB2 -0.30 0.07 -0.12 -0.04 1.90 1.50 2djuA4 ARG 62 HB3 -0.19 -0.08 0.02 -0.04 1.80 1.51 2djuA4 ARG 62 HG2 -0.10 -0.05 -0.25 -0.04 1.67 1.24 2djuA4 ARG 62 HG3 -0.12 0.16 0.04 -0.04 1.67 1.71 2djuA4 ARG 62 HD2 -0.09 -0.04 -0.08 -0.04 3.22 2.97 2djuA4 ARG 62 HD3 -0.13 0.01 -0.05 -0.04 3.22 3.02 2djuA4 TYR 63 H 0.21 0.50 0.26 -0.55 8.29 8.71 2djuA4 TYR 63 HA 0.04 0.15 0.80 -0.75 4.56 4.80 2djuA4 TYR 63 HB2 0.27 0.04 -0.18 -0.04 3.06 3.14 2djuA4 TYR 63 HB3 0.37 0.01 -0.09 -0.04 2.98 3.23 2djuA4 TYR 63 HD2 0.08 -0.03 -0.18 -0.04 7.15 6.98 2djuA4 TYR 63 HE2 0.04 -0.06 -0.12 -0.04 6.85 6.66 2djuA4 SER 64 H -1.12 0.20 0.16 -0.55 8.46 7.16 2djuA4 SER 64 HA -0.26 0.26 1.22 -0.75 4.49 4.95 2djuA4 SER 64 HB2 -0.22 -0.05 -0.07 -0.04 3.95 3.57 2djuA4 SER 64 HB3 -0.34 -0.02 0.06 -0.04 3.93 3.59 2djuA4 ILE 65 H -0.24 0.64 0.32 -0.55 8.25 8.43 2djuA4 ILE 65 HA -0.06 0.16 0.78 -0.75 4.18 4.30 2djuA4 ILE 65 HB -0.14 -0.05 -0.02 -0.04 1.89 1.64 2djuA4 ILE 65 HG12 -0.13 0.01 -0.18 -0.04 1.49 1.15 2djuA4 ILE 65 HG13 0.20 0.04 -0.25 -0.04 1.21 1.15 2djuA4 ILE 65 HG23 -0.72 -0.01 -0.18 -0.04 0.93 -0.02 2djuA4 ILE 65 HD13 -0.17 0.01 -0.21 -0.04 0.88 0.48 2djuA4 GLY 66 H -0.05 0.25 0.18 -0.55 8.43 8.27 2djuA4 GLY 66 HA2 -0.06 0.22 0.93 -0.51 4.01 4.59 2djuA4 GLY 66 HA3 -0.03 0.04 0.31 -0.51 4.01 3.81 2djuA4 GLY 67 H -0.02 0.40 0.26 -0.55 8.43 8.53 2djuA4 GLY 67 HA2 0.02 0.03 0.33 -0.51 4.01 3.88 2djuA4 GLY 67 HA3 0.04 0.16 0.83 -0.51 4.01 4.54 2djuA4 LEU 68 H -0.04 0.10 0.02 -0.55 8.37 7.91 2djuA4 LEU 68 HA -0.10 0.19 0.80 -0.75 4.35 4.49 2djuA4 LEU 68 HB2 -0.09 0.03 -0.26 -0.04 1.64 1.27 2djuA4 LEU 68 HB3 -0.37 -0.01 -0.04 -0.04 1.64 1.17 2djuA4 LEU 68 HG -0.16 -0.09 -0.55 -0.04 1.64 0.79 2djuA4 LEU 68 HD13 -0.10 0.00 -0.33 -0.04 0.93 0.47 2djuA4 LEU 68 HD23 -0.59 0.02 -0.29 -0.04 0.89 -0.01 2djuA4 SER 69 H 0.11 0.06 0.08 -0.55 8.46 8.17 2djuA4 SER 69 HA 0.06 0.17 0.77 -0.75 4.49 4.75 2djuA4 SER 69 HB2 0.09 -0.02 0.01 -0.04 3.95 3.99 2djuA4 SER 69 HB3 0.16 -0.09 0.04 -0.04 3.93 3.99 2djuA4 PRO 70 HA 0.11 0.29 0.57 -0.51 4.44 4.90 2djuA4 PRO 70 HB2 0.08 -0.15 0.04 -0.04 2.28 2.20 2djuA4 PRO 70 HB3 0.06 -0.03 -0.03 -0.04 2.02 1.97 2djuA4 PRO 70 HG2 0.07 0.06 0.16 -0.04 2.03 2.29 2djuA4 PRO 70 HG3 0.04 -0.06 0.06 -0.04 2.03 2.03 2djuA4 PRO 70 HD2 0.07 0.04 0.23 -0.04 3.68 3.97 2djuA4 PRO 70 HD3 0.05 0.15 0.19 -0.04 3.65 4.00 2djuA4 PHE 71 H 0.21 0.46 -0.08 -0.55 8.34 8.38 2djuA4 PHE 71 HA 0.04 0.15 0.27 -0.75 4.62 4.32 2djuA4 PHE 71 HB2 0.03 -0.16 -0.33 -0.04 3.15 2.65 2djuA4 PHE 71 HB3 0.03 0.13 0.36 -0.04 3.06 3.53 2djuA4 PHE 71 HD2 0.02 0.04 0.04 -0.04 7.28 7.34 2djuA4 PHE 71 HE2 0.02 -0.02 0.01 -0.04 7.38 7.34 2djuA4 PHE 71 HZ 0.01 -0.02 0.01 -0.04 7.32 7.28 2djuA4 SER 72 H 0.12 0.17 0.10 -0.55 8.46 8.30 2djuA4 SER 72 HA -0.05 0.19 0.87 -0.75 4.49 4.75 2djuA4 SER 72 HB2 0.08 -0.09 0.06 -0.04 3.95 3.96 2djuA4 SER 72 HB3 0.13 0.07 -0.29 -0.04 3.93 3.80 2djuA4 GLU 73 H -0.09 0.18 0.16 -0.55 8.60 8.31 2djuA4 GLU 73 HA 0.05 0.19 0.92 -0.75 4.29 4.70 2djuA4 GLU 73 HB2 -0.08 0.03 -0.00 -0.04 2.09 1.99 2djuA4 GLU 73 HB3 -0.11 0.00 0.09 -0.04 1.99 1.93 2djuA4 GLU 73 HG2 -0.02 -0.00 -0.15 -0.04 2.34 2.13 2djuA4 GLU 73 HG3 -0.00 -0.01 -0.13 -0.04 2.34 2.17 2djuA4 TYR 74 H 0.13 0.45 0.15 -0.55 8.29 8.47 2djuA4 TYR 74 HA -0.11 0.13 0.86 -0.75 4.56 4.68 2djuA4 TYR 74 HB2 -0.14 0.10 -0.06 -0.04 3.06 2.92 2djuA4 TYR 74 HB3 -0.52 -0.00 -0.16 -0.04 2.98 2.26 2djuA4 TYR 74 HD2 -0.03 -0.03 -0.45 -0.04 7.15 6.60 2djuA4 TYR 74 HE2 -0.01 -0.02 -0.06 -0.04 6.85 6.72 2djuA4 ALA 75 H -0.04 0.33 0.19 -0.55 8.40 8.33 2djuA4 ALA 75 HA 0.01 0.31 1.03 -0.75 4.34 4.94 2djuA4 ALA 75 HB3 0.08 0.02 -0.05 -0.04 1.41 1.41 2djuA4 PHE 76 H 0.20 0.77 0.36 -0.55 8.34 9.13 2djuA4 PHE 76 HA 0.18 0.23 0.92 -0.75 4.62 5.19 2djuA4 PHE 76 HB2 0.07 0.02 0.04 -0.04 3.15 3.24 2djuA4 PHE 76 HB3 0.07 -0.03 -0.07 -0.04 3.06 2.99 2djuA4 PHE 76 HD2 0.05 0.06 -0.11 -0.04 7.28 7.23 2djuA4 PHE 76 HE2 -0.14 0.03 -0.14 -0.04 7.38 7.09 2djuA4 PHE 76 HZ -0.09 -0.00 -0.21 -0.04 7.32 6.98 2djuA4 ARG 77 H 0.19 0.27 0.19 -0.55 8.46 8.56 2djuA4 ARG 77 HA 0.02 0.09 0.61 -0.75 4.34 4.31 2djuA4 ARG 77 HB2 -0.03 0.09 0.02 -0.04 1.90 1.94 2djuA4 ARG 77 HB3 0.02 0.01 -0.23 -0.04 1.80 1.55 2djuA4 ARG 77 HG2 0.03 0.24 0.07 -0.04 1.67 1.97 2djuA4 ARG 77 HG3 -0.03 -0.08 -0.00 -0.04 1.67 1.52 2djuA4 ARG 77 HD2 -0.14 -0.02 -0.07 -0.04 3.22 2.94 2djuA4 ARG 77 HD3 -0.09 0.04 -0.07 -0.04 3.22 3.06 2djuA4 VAL 78 H -0.14 0.15 0.12 -0.55 8.24 7.81 2djuA4 VAL 78 HA -0.22 0.32 0.95 -0.75 4.13 4.43 2djuA4 VAL 78 HB -0.67 -0.02 -0.02 -0.04 2.12 1.37 2djuA4 VAL 78 HG13 -0.88 0.10 -0.03 -0.04 0.97 0.13 2djuA4 VAL 78 HG23 -0.86 -0.03 -0.17 -0.04 0.95 -0.16 2djuA4 LEU 79 H -0.15 0.43 0.19 -0.55 8.37 8.29 2djuA4 LEU 79 HA -0.09 0.13 0.63 -0.75 4.35 4.28 2djuA4 LEU 79 HB2 -0.11 0.16 -0.24 -0.04 1.64 1.42 2djuA4 LEU 79 HB3 -0.09 0.05 -0.31 -0.04 1.64 1.25 2djuA4 LEU 79 HG -0.08 -0.03 -0.21 -0.04 1.64 1.28 2djuA4 LEU 79 HD13 -0.10 -0.07 -0.10 -0.04 0.93 0.63 2djuA4 LEU 79 HD23 -0.06 0.01 -0.21 -0.04 0.89 0.59 2djuA4 ALA 80 H -0.12 0.26 0.10 -0.55 8.40 8.10 2djuA4 ALA 80 HA -0.99 0.06 0.64 -0.75 4.34 3.30 2djuA4 ALA 80 HB3 -0.31 0.08 0.09 -0.04 1.41 1.22 2djuA4 VAL 81 H -0.69 0.40 0.37 -0.55 8.24 7.77 2djuA4 VAL 81 HA -0.31 0.33 0.98 -0.75 4.13 4.37 2djuA4 VAL 81 HB -1.36 0.01 0.08 -0.04 2.12 0.80 2djuA4 VAL 81 HG13 -0.32 0.00 -0.27 -0.04 0.97 0.34 2djuA4 VAL 81 HG23 -0.35 0.04 -0.25 -0.04 0.95 0.34 2djuA4 ASN 82 H -0.18 0.60 0.27 -0.55 8.53 8.67 2djuA4 ASN 82 HA -0.10 0.08 0.96 -0.75 4.76 4.94 2djuA4 ASN 82 HB2 -0.05 0.06 0.21 -0.04 2.88 3.06 2djuA4 ASN 82 HB3 -0.12 0.01 -0.05 -0.04 2.79 2.59 2djuA4 ASN 82 HD21 -0.11 0.02 -0.01 -0.04 7.03 6.89 2djuA4 ASN 82 HD22 -0.06 0.07 -0.03 -0.04 7.74 7.67 2djuA4 SER 83 H -0.02 0.17 0.15 -0.55 8.46 8.21 2djuA4 SER 83 HA 0.00 0.07 0.31 -0.75 4.49 4.13 2djuA4 SER 83 HB2 -0.01 -0.06 0.14 -0.04 3.95 3.98 2djuA4 SER 83 HB3 -0.01 0.07 -0.03 -0.04 3.93 3.92 2djuA4 ILE 84 H -0.03 -0.04 -0.32 -0.55 8.25 7.31 2djuA4 ILE 84 HA -0.02 0.04 0.37 -0.75 4.18 3.81 2djuA4 ILE 84 HB -0.05 -0.06 0.04 -0.04 1.89 1.79 2djuA4 ILE 84 HG12 -0.03 -0.08 0.01 -0.04 1.49 1.35 2djuA4 ILE 84 HG13 -0.02 0.09 -0.02 -0.04 1.21 1.22 2djuA4 ILE 84 HG23 -0.03 0.03 -0.19 -0.04 0.93 0.70 2djuA4 ILE 84 HD13 -0.02 -0.02 -0.04 -0.04 0.88 0.76 2djuA4 GLY 85 H -0.07 -0.00 0.00 -0.55 8.43 7.81 2djuA4 GLY 85 HA2 -0.05 0.08 0.27 -0.51 4.01 3.79 2djuA4 GLY 85 HA3 -0.05 0.12 0.55 -0.51 4.01 4.13 2djuA4 ARG 86 H -0.07 0.15 0.16 -0.55 8.46 8.15 2djuA4 ARG 86 HA -0.19 0.14 0.91 -0.75 4.34 4.45 2djuA4 ARG 86 HB2 -0.12 0.07 -0.01 -0.04 1.90 1.81 2djuA4 ARG 86 HB3 -0.09 -0.10 0.07 -0.04 1.80 1.64 2djuA4 ARG 86 HG2 -0.04 -0.05 0.01 -0.04 1.67 1.55 2djuA4 ARG 86 HG3 -0.05 -0.07 0.15 -0.04 1.67 1.66 2djuA4 ARG 86 HD2 -0.06 0.07 -0.40 -0.04 3.22 2.78 2djuA4 ARG 86 HD3 -0.07 0.05 -0.17 -0.04 3.22 2.98 2djuA4 GLY 87 H -0.15 0.72 0.29 -0.55 8.43 8.74 2djuA4 GLY 87 HA2 -0.07 0.03 0.55 -0.51 4.01 4.00 2djuA4 GLY 87 HA3 -0.08 0.16 0.25 -0.51 4.01 3.83 2djuA4 PRO 88 HA -0.05 0.07 0.43 -0.51 4.44 4.38 2djuA4 PRO 88 HB2 -0.04 0.12 0.01 -0.04 2.28 2.33 2djuA4 PRO 88 HB3 -0.04 -0.02 0.11 -0.04 2.02 2.03 2djuA4 PRO 88 HG2 -0.03 -0.00 0.09 -0.04 2.03 2.05 2djuA4 PRO 88 HG3 -0.03 0.01 0.08 -0.04 2.03 2.05 2djuA4 PRO 88 HD2 -0.05 0.27 0.18 -0.04 3.68 4.03 2djuA4 PRO 88 HD3 -0.04 0.07 0.16 -0.04 3.65 3.79 2djuA4 PRO 89 HA -0.07 0.16 0.40 -0.51 4.44 4.42 2djuA4 PRO 89 HB2 -0.07 0.09 -0.06 -0.04 2.28 2.21 2djuA4 PRO 89 HB3 -0.08 0.00 -0.01 -0.04 2.02 1.89 2djuA4 PRO 89 HG2 -0.07 0.00 0.02 -0.04 2.03 1.95 2djuA4 PRO 89 HG3 -0.09 0.01 0.02 -0.04 2.03 1.93 2djuA4 PRO 89 HD2 -0.06 0.05 0.20 -0.04 3.68 3.83 2djuA4 PRO 89 HD3 -0.07 0.16 0.16 -0.04 3.65 3.86 2djuA4 SER 90 H -0.06 0.35 0.25 -0.55 8.46 8.45 2djuA4 SER 90 HA -0.02 0.13 0.68 -0.75 4.49 4.53 2djuA4 SER 90 HB2 -0.03 0.08 0.15 -0.04 3.95 4.10 2djuA4 SER 90 HB3 -0.05 -0.17 0.11 -0.04 3.93 3.77 2djuA4 GLU 91 H 0.00 0.11 0.14 -0.55 8.60 8.31 2djuA4 GLU 91 HA 0.00 -0.02 0.36 -0.75 4.29 3.88 2djuA4 GLU 91 HB2 0.02 0.06 0.01 -0.04 2.09 2.14 2djuA4 GLU 91 HB3 0.01 -0.01 0.15 -0.04 1.99 2.11 2djuA4 GLU 91 HG2 0.03 -0.05 0.16 -0.04 2.34 2.43 2djuA4 GLU 91 HG3 0.04 0.05 0.07 -0.04 2.34 2.47 2djuA4 ALA 92 H 0.00 0.03 0.19 -0.55 8.40 8.07 2djuA4 ALA 92 HA 0.04 0.18 0.49 -0.75 4.34 4.30 2djuA4 ALA 92 HB3 0.01 -0.03 0.02 -0.04 1.41 1.37 2djuA4 VAL 93 H 0.11 0.64 0.38 -0.55 8.24 8.82 2djuA4 VAL 93 HA 0.08 0.13 0.94 -0.75 4.13 4.52 2djuA4 VAL 93 HB 0.11 -0.04 -0.03 -0.04 2.12 2.13 2djuA4 VAL 93 HG13 0.07 0.08 -0.09 -0.04 0.97 1.00 2djuA4 VAL 93 HG23 0.20 0.03 0.01 -0.04 0.95 1.15 2djuA4 ARG 94 H 0.08 0.19 0.17 -0.55 8.46 8.35 2djuA4 ARG 94 HA 0.10 0.29 1.02 -0.75 4.34 5.00 2djuA4 ARG 94 HB2 0.04 -0.00 0.15 -0.04 1.90 2.05 2djuA4 ARG 94 HB3 0.04 -0.03 -0.06 -0.04 1.80 1.72 2djuA4 ARG 94 HG2 0.02 0.00 -0.23 -0.04 1.67 1.42 2djuA4 ARG 94 HG3 0.04 0.02 -0.16 -0.04 1.67 1.52 2djuA4 ARG 94 HD2 0.01 0.00 -0.04 -0.04 3.22 3.15 2djuA4 ARG 94 HD3 -0.01 -0.03 -0.11 -0.04 3.22 3.03 2djuA4 ALA 95 H 0.22 0.67 0.34 -0.55 8.40 9.09 2djuA4 ALA 95 HA 0.12 0.15 0.97 -0.75 4.34 4.83 2djuA4 ALA 95 HB3 0.26 -0.00 -0.05 -0.04 1.41 1.58 2djuA4 ARG 96 H 0.08 0.16 0.13 -0.55 8.46 8.28 2djuA4 ARG 96 HA 0.10 0.23 0.96 -0.75 4.34 4.87 2djuA4 ARG 96 HB2 0.01 -0.07 0.05 -0.04 1.90 1.84 2djuA4 ARG 96 HB3 0.03 -0.02 0.05 -0.04 1.80 1.81 2djuA4 ARG 96 HG2 -0.04 0.14 -0.16 -0.04 1.67 1.57 2djuA4 ARG 96 HG3 -0.06 -0.09 -0.54 -0.04 1.67 0.95 2djuA4 ARG 96 HD2 -0.11 -0.03 -0.09 -0.04 3.22 2.95 2djuA4 ARG 96 HD3 -0.39 0.03 -0.19 -0.04 3.22 2.63 2djuA4 THR 97 H 0.13 0.48 0.36 -0.55 8.28 8.71 2djuA4 THR 97 HA 0.09 0.04 0.52 -0.75 4.39 4.29 2djuA4 THR 97 HB 0.08 0.29 0.18 -0.04 4.32 4.82 2djuA4 THR 97 HG23 0.13 -0.04 -0.07 -0.04 1.22 1.20 2djuA4 GLY 98 H 0.07 0.17 -0.07 -0.55 8.43 8.05 2djuA4 GLY 98 HA2 0.14 0.10 0.44 -0.51 4.01 4.19 2djuA4 GLY 98 HA3 0.07 0.02 0.29 -0.51 4.01 3.89 2djuA4 GLU 99 H 0.06 0.08 0.15 -0.55 8.60 8.34 2djuA4 GLU 99 HA 0.08 0.16 0.49 -0.75 4.29 4.26 2djuA4 GLU 99 HB2 -0.11 -0.04 0.10 -0.04 2.09 2.01 2djuA4 GLU 99 HB3 -0.13 0.02 0.07 -0.04 1.99 1.91 2djuA4 GLU 99 HG2 -0.35 0.00 -0.04 -0.04 2.34 1.92 2djuA4 GLU 99 HG3 -0.75 -0.01 0.03 -0.04 2.34 1.57 2djuA4 GLN 100 H -0.02 0.32 0.17 -0.55 8.47 8.39 2djuA4 GLN 100 HA -0.01 0.12 0.63 -0.75 4.36 4.34 2djuA4 GLN 100 HB2 0.02 0.07 -0.29 -0.04 2.15 1.91 2djuA4 GLN 100 HB3 0.01 0.01 -0.06 -0.04 2.02 1.94 2djuA4 GLN 100 HG2 0.01 0.04 -0.06 -0.04 2.40 2.35 2djuA4 GLN 100 HG3 0.00 -0.14 0.05 -0.04 2.39 2.26 2djuA4 GLN 100 HE21 0.01 0.04 -0.03 -0.04 6.97 6.95 2djuA4 GLN 100 HE22 0.00 -0.06 0.02 -0.04 7.69 7.61 2djuA4 SER 101 H -0.01 0.16 0.06 -0.55 8.46 8.12 2djuA4 SER 101 HA -0.02 0.14 0.45 -0.75 4.49 4.30 2djuA4 SER 101 HB2 -0.01 -0.03 0.16 -0.04 3.95 4.03 2djuA4 SER 101 HB3 -0.01 0.05 0.24 -0.04 3.93 4.17 2djuA4 GLY 102 H -0.01 0.55 -0.70 -0.55 8.43 7.73 2djuA4 GLY 102 HA2 0.00 0.18 0.87 -0.51 4.01 4.55 2djuA4 GLY 102 HA3 0.01 -0.00 0.24 -0.51 4.01 3.75 2djuA4 PRO 103 HA 0.01 0.06 0.45 -0.51 4.44 4.45 2djuA4 PRO 103 HB2 0.04 0.05 0.16 -0.04 2.28 2.49 2djuA4 PRO 103 HB3 0.03 0.00 0.12 -0.04 2.02 2.13 2djuA4 PRO 103 HG2 0.04 0.07 0.19 -0.04 2.03 2.29 2djuA4 PRO 103 HG3 0.04 0.04 0.13 -0.04 2.03 2.20 2djuA4 PRO 103 HD2 0.02 -0.00 0.12 -0.04 3.68 3.77 2djuA4 PRO 103 HD3 0.02 0.11 0.13 -0.04 3.65 3.88 2djuA4 SER 104 H 0.00 0.39 0.33 -0.55 8.46 8.63 2djuA4 SER 104 HA -0.01 0.08 0.67 -0.75 4.49 4.48 2djuA4 SER 104 HB2 -0.04 -0.06 0.06 -0.04 3.95 3.88 2djuA4 SER 104 HB3 -0.04 0.06 -0.22 -0.04 3.93 3.69 2djuA4 SER 105 H -0.01 0.10 0.12 -0.55 8.46 8.13 2djuA4 SER 105 HA 0.00 -0.03 0.35 -0.75 4.49 4.06 2djuA4 SER 105 HB2 0.00 0.01 0.13 -0.04 3.95 4.06 2djuA4 SER 105 HB3 -0.01 0.00 0.10 -0.04 3.93 3.99 2djuA4 GLY 106 H 0.00 0.07 0.12 -0.55 8.43 8.07 2djuA4 GLY 106 HA2 -0.00 0.02 0.17 -0.51 4.01 3.70 2djuA4 GLY 106 HA3 -0.00 0.23 0.45 -0.51 4.01 4.18