============================================================================= 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 9.963 1.047 2.148 -99.200 -91.000 TRP6 28 1.020 8.373 1.616 0.502 -99.200 -91.000 TYR 38 0.840 10.919 -6.452 -7.402 -99.200 -91.000 TYR 39 0.840 13.433 -2.570 -1.081 -99.200 -91.000 TYR 43 0.840 -2.826 -2.524 -3.828 -99.200 -91.000 PHE 52 1.000 -4.077 -9.141 1.367 -99.200 -91.000 TYR 63 0.840 4.432 1.954 -5.712 -99.200 -91.000 PHE 71 1.000 -16.110 7.087 4.710 -99.200 -91.000 TYR 74 0.840 -8.737 -1.532 -0.316 -99.200 -91.000 PHE 76 1.000 -2.184 0.619 1.182 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djuA16 GLY 1 HA2 -0.00 -0.03 0.13 -0.51 4.01 3.59 2djuA16 GLY 1 HA3 -0.00 -0.08 0.19 -0.51 4.01 3.61 2djuA16 SER 2 H -0.00 0.14 0.04 -0.55 8.46 8.09 2djuA16 SER 2 HA -0.00 0.20 0.94 -0.75 4.49 4.87 2djuA16 SER 2 HB2 -0.00 0.02 -0.09 -0.04 3.95 3.83 2djuA16 SER 2 HB3 -0.00 -0.03 0.14 -0.04 3.93 3.99 2djuA16 SER 3 H -0.01 0.29 0.09 -0.55 8.46 8.29 2djuA16 SER 3 HA -0.01 0.10 0.84 -0.75 4.49 4.67 2djuA16 SER 3 HB2 -0.01 -0.01 -0.18 -0.04 3.95 3.71 2djuA16 SER 3 HB3 -0.01 0.01 -0.01 -0.04 3.93 3.88 2djuA16 GLY 4 H -0.01 0.10 0.14 -0.55 8.43 8.12 2djuA16 GLY 4 HA2 -0.01 0.13 0.72 -0.51 4.01 4.34 2djuA16 GLY 4 HA3 -0.01 0.02 0.34 -0.51 4.01 3.85 2djuA16 SER 5 H -0.01 0.12 0.18 -0.55 8.46 8.20 2djuA16 SER 5 HA -0.02 0.22 0.87 -0.75 4.49 4.82 2djuA16 SER 5 HB2 -0.02 0.04 0.08 -0.04 3.95 4.01 2djuA16 SER 5 HB3 -0.01 0.04 -0.09 -0.04 3.93 3.82 2djuA16 SER 6 H -0.02 0.26 0.10 -0.55 8.46 8.25 2djuA16 SER 6 HA -0.02 0.08 0.88 -0.75 4.49 4.68 2djuA16 SER 6 HB2 -0.02 -0.01 -0.17 -0.04 3.95 3.71 2djuA16 SER 6 HB3 -0.03 0.04 0.05 -0.04 3.93 3.95 2djuA16 GLY 7 H -0.03 0.07 0.07 -0.55 8.43 8.00 2djuA16 GLY 7 HA2 -0.04 -0.10 0.26 -0.51 4.01 3.63 2djuA16 GLY 7 HA3 -0.05 0.18 0.46 -0.51 4.01 4.09 2djuA16 PRO 8 HA -0.04 0.00 0.40 -0.51 4.44 4.29 2djuA16 PRO 8 HB2 -0.10 0.15 0.05 -0.04 2.28 2.34 2djuA16 PRO 8 HB3 -0.09 -0.07 0.07 -0.04 2.02 1.88 2djuA16 PRO 8 HG2 -0.13 0.16 -0.02 -0.04 2.03 2.00 2djuA16 PRO 8 HG3 -0.17 -0.09 -0.14 -0.04 2.03 1.58 2djuA16 PRO 8 HD2 -0.08 0.21 0.11 -0.04 3.68 3.87 2djuA16 PRO 8 HD3 -0.08 -0.07 0.14 -0.04 3.65 3.60 2djuA16 LYS 9 H -0.02 0.00 0.15 -0.55 8.42 8.01 2djuA16 LYS 9 HA -0.02 0.24 0.81 -0.75 4.32 4.60 2djuA16 LYS 9 HB2 0.02 -0.12 0.05 -0.04 1.87 1.77 2djuA16 LYS 9 HB3 0.01 0.15 0.02 -0.04 1.79 1.93 2djuA16 LYS 9 HG2 -0.01 0.07 -0.01 -0.04 1.46 1.47 2djuA16 LYS 9 HG3 -0.00 -0.08 -0.07 -0.04 1.46 1.26 2djuA16 LYS 9 HD2 0.01 0.06 -0.00 -0.04 1.69 1.71 2djuA16 LYS 9 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 2djuA16 LYS 9 HE2 0.01 -0.07 -0.00 -0.04 2.99 2.89 2djuA16 LYS 9 HE3 0.02 0.03 -0.02 -0.04 2.99 2.97 2djuA16 PRO 10 HA -0.02 0.06 0.49 -0.51 4.44 4.46 2djuA16 PRO 10 HB2 -0.02 -0.01 -0.08 -0.04 2.28 2.13 2djuA16 PRO 10 HB3 -0.04 0.31 -0.17 -0.04 2.02 2.08 2djuA16 PRO 10 HG2 -0.00 -0.05 0.05 -0.04 2.03 1.99 2djuA16 PRO 10 HG3 -0.02 0.05 0.03 -0.04 2.03 2.04 2djuA16 PRO 10 HD2 -0.00 0.01 0.21 -0.04 3.68 3.85 2djuA16 PRO 10 HD3 -0.02 0.18 0.20 -0.04 3.65 3.97 2djuA16 PRO 11 HA 0.13 0.16 0.40 -0.51 4.44 4.62 2djuA16 PRO 11 HB2 -0.11 0.01 -0.05 -0.04 2.28 2.09 2djuA16 PRO 11 HB3 0.03 0.07 0.02 -0.04 2.02 2.10 2djuA16 PRO 11 HG2 -0.22 -0.05 0.00 -0.04 2.03 1.72 2djuA16 PRO 11 HG3 -0.36 -0.10 -0.31 -0.04 2.03 1.22 2djuA16 PRO 11 HD2 -0.07 0.24 0.26 -0.04 3.68 4.06 2djuA16 PRO 11 HD3 -0.01 -0.06 0.14 -0.04 3.65 3.69 2djuA16 ILE 12 H 0.16 0.26 0.18 -0.55 8.25 8.30 2djuA16 ILE 12 HA 0.06 0.21 0.95 -0.75 4.18 4.64 2djuA16 ILE 12 HB 0.05 -0.11 0.18 -0.04 1.89 1.97 2djuA16 ILE 12 HG12 0.09 0.02 0.03 -0.04 1.49 1.59 2djuA16 ILE 12 HG13 0.08 -0.05 -0.19 -0.04 1.21 1.01 2djuA16 ILE 12 HG23 0.04 0.06 -0.17 -0.04 0.93 0.82 2djuA16 ILE 12 HD13 0.04 0.01 -0.00 -0.04 0.88 0.89 2djuA16 ASP 13 H 0.06 0.18 0.17 -0.55 8.40 8.27 2djuA16 ASP 13 HA 0.06 0.05 0.31 -0.75 4.63 4.30 2djuA16 ASP 13 HB2 0.09 0.01 -0.32 -0.04 2.71 2.45 2djuA16 ASP 13 HB3 0.07 0.03 0.19 -0.04 2.70 2.96 2djuA16 LEU 14 H 0.08 -0.02 -0.22 -0.55 8.37 7.68 2djuA16 LEU 14 HA 0.20 0.28 0.59 -0.75 4.35 4.67 2djuA16 LEU 14 HB2 0.04 -0.06 -0.03 -0.04 1.64 1.55 2djuA16 LEU 14 HB3 0.05 0.09 0.12 -0.04 1.64 1.86 2djuA16 LEU 14 HG 0.06 -0.03 -0.14 -0.04 1.64 1.50 2djuA16 LEU 14 HD13 -0.05 -0.03 -0.14 -0.04 0.93 0.67 2djuA16 LEU 14 HD23 -0.02 -0.02 -0.15 -0.04 0.89 0.65 2djuA16 VAL 15 H 0.14 0.69 0.49 -0.55 8.24 9.01 2djuA16 VAL 15 HA 0.06 0.11 0.71 -0.75 4.13 4.26 2djuA16 VAL 15 HB 0.04 -0.02 -0.11 -0.04 2.12 1.99 2djuA16 VAL 15 HG13 0.03 0.02 0.08 -0.04 0.97 1.06 2djuA16 VAL 15 HG23 0.05 0.14 -0.51 -0.04 0.95 0.59 2djuA16 VAL 16 H 0.03 0.18 0.16 -0.55 8.24 8.06 2djuA16 VAL 16 HA -0.01 0.22 1.04 -0.75 4.13 4.63 2djuA16 VAL 16 HB 0.01 -0.01 0.08 -0.04 2.12 2.16 2djuA16 VAL 16 HG13 -0.05 -0.08 -0.01 -0.04 0.97 0.79 2djuA16 VAL 16 HG23 -0.02 0.01 -0.11 -0.04 0.95 0.79 2djuA16 THR 17 H -0.02 0.19 0.13 -0.55 8.28 8.03 2djuA16 THR 17 HA -0.01 0.22 0.85 -0.75 4.39 4.71 2djuA16 THR 17 HB -0.02 0.02 -0.09 -0.04 4.32 4.20 2djuA16 THR 17 HG23 -0.03 -0.03 -0.14 -0.04 1.22 0.98 2djuA16 GLU 18 H -0.03 0.13 0.16 -0.55 8.60 8.31 2djuA16 GLU 18 HA -0.01 0.19 0.66 -0.75 4.29 4.37 2djuA16 GLU 18 HB2 -0.04 -0.07 -0.07 -0.04 2.09 1.87 2djuA16 GLU 18 HB3 -0.03 -0.02 -0.11 -0.04 1.99 1.79 2djuA16 GLU 18 HG2 -0.02 0.10 0.09 -0.04 2.34 2.47 2djuA16 GLU 18 HG3 -0.03 0.01 -0.33 -0.04 2.34 1.96 2djuA16 THR 19 H -0.01 0.25 0.06 -0.55 8.28 8.03 2djuA16 THR 19 HA -0.02 0.07 0.97 -0.75 4.39 4.66 2djuA16 THR 19 HB 0.04 0.06 -0.01 -0.04 4.32 4.36 2djuA16 THR 19 HG23 0.02 0.01 -0.13 -0.04 1.22 1.08 2djuA16 THR 20 H -0.01 0.43 0.11 -0.55 8.28 8.26 2djuA16 THR 20 HA 0.01 0.17 0.77 -0.75 4.39 4.59 2djuA16 THR 20 HB -0.01 -0.15 -0.02 -0.04 4.32 4.10 2djuA16 THR 20 HG23 -0.00 0.00 0.03 -0.04 1.22 1.21 2djuA16 ALA 21 H 0.02 0.16 0.10 -0.55 8.40 8.13 2djuA16 ALA 21 HA 0.06 0.32 0.32 -0.75 4.34 4.29 2djuA16 ALA 21 HB3 0.03 -0.01 -0.10 -0.04 1.41 1.29 2djuA16 THR 22 H 0.01 -0.02 -0.22 -0.55 8.28 7.51 2djuA16 THR 22 HA 0.00 0.36 0.62 -0.75 4.39 4.62 2djuA16 THR 22 HB -0.00 -0.05 0.20 -0.04 4.32 4.43 2djuA16 THR 22 HG23 0.01 0.04 -0.14 -0.04 1.22 1.10 2djuA16 SER 23 H -0.00 0.26 -0.39 -0.55 8.46 7.77 2djuA16 SER 23 HA -0.05 0.31 0.74 -0.75 4.49 4.74 2djuA16 SER 23 HB2 -0.03 -0.13 -0.13 -0.04 3.95 3.62 2djuA16 SER 23 HB3 -0.06 0.05 0.01 -0.04 3.93 3.88 2djuA16 VAL 24 H -0.09 0.54 0.29 -0.55 8.24 8.43 2djuA16 VAL 24 HA -0.07 -0.03 0.72 -0.75 4.13 4.00 2djuA16 VAL 24 HB -0.03 0.10 -0.03 -0.04 2.12 2.12 2djuA16 VAL 24 HG13 -0.20 0.04 -0.07 -0.04 0.97 0.70 2djuA16 VAL 24 HG23 -0.37 0.01 -0.04 -0.04 0.95 0.51 2djuA16 THR 25 H -0.11 0.74 0.37 -0.55 8.28 8.73 2djuA16 THR 25 HA -0.09 0.16 1.05 -0.75 4.39 4.76 2djuA16 THR 25 HB -0.06 -0.12 0.18 -0.04 4.32 4.28 2djuA16 THR 25 HG23 -0.04 -0.01 -0.14 -0.04 1.22 0.98 2djuA16 LEU 26 H 0.03 0.58 0.34 -0.55 8.37 8.78 2djuA16 LEU 26 HA 0.03 0.20 1.07 -0.75 4.35 4.91 2djuA16 LEU 26 HB2 -0.03 -0.07 -0.12 -0.04 1.64 1.38 2djuA16 LEU 26 HB3 0.46 -0.01 0.02 -0.04 1.64 2.07 2djuA16 LEU 26 HG 0.27 0.06 -0.08 -0.04 1.64 1.85 2djuA16 LEU 26 HD13 -0.04 0.05 -0.11 -0.04 0.93 0.79 2djuA16 LEU 26 HD23 -0.03 -0.02 -0.18 -0.04 0.89 0.62 2djuA16 THR 27 H 0.17 0.63 0.41 -0.55 8.28 8.94 2djuA16 THR 27 HA -0.13 0.23 1.07 -0.75 4.39 4.80 2djuA16 THR 27 HB -0.07 0.02 0.05 -0.04 4.32 4.27 2djuA16 THR 27 HG23 -0.05 -0.05 -0.30 -0.04 1.22 0.78 2djuA16 TRP 28 H -0.43 0.38 0.29 -0.55 7.97 7.66 2djuA16 TRP 28 HA -0.02 0.30 0.49 -0.75 4.62 4.64 2djuA16 TRP 28 HB2 -0.02 0.13 0.05 -0.04 3.23 3.35 2djuA16 TRP 28 HB3 -0.01 -0.01 -0.31 -0.04 3.23 2.85 2djuA16 TRP 28 HD1 -0.10 0.26 -0.30 -0.04 7.22 7.03 2djuA16 TRP 28 HE1 -0.54 -0.01 -0.19 -0.04 10.20 9.42 2djuA16 TRP 28 HE3 -0.01 -0.14 -0.51 -0.04 7.59 6.89 2djuA16 TRP 28 HZ2 -0.12 0.10 -0.08 -0.04 7.44 7.30 2djuA16 TRP 28 HZ3 0.05 -0.06 -0.18 -0.04 7.13 6.89 2djuA16 TRP 28 HH2 0.07 -0.07 -0.28 -0.04 7.19 6.86 2djuA16 ASP 29 H 0.28 0.61 0.23 -0.55 8.40 8.98 2djuA16 ASP 29 HA -0.09 0.17 0.97 -0.75 4.63 4.92 2djuA16 ASP 29 HB2 0.03 0.04 -0.05 -0.04 2.71 2.69 2djuA16 ASP 29 HB3 0.08 -0.05 -0.02 -0.04 2.70 2.67 2djuA16 SER 30 H -0.02 0.15 0.13 -0.55 8.46 8.17 2djuA16 SER 30 HA 0.06 0.09 0.31 -0.75 4.49 4.19 2djuA16 SER 30 HB2 0.04 -0.02 0.10 -0.04 3.95 4.03 2djuA16 SER 30 HB3 0.11 0.06 -0.06 -0.04 3.93 4.00 2djuA16 GLY 31 H 0.08 0.02 -0.28 -0.55 8.43 7.71 2djuA16 GLY 31 HA2 0.07 -0.05 0.31 -0.51 4.01 3.84 2djuA16 GLY 31 HA3 0.11 0.21 0.47 -0.51 4.01 4.29 2djuA16 ASN 32 H 0.14 0.40 -0.77 -0.55 8.53 7.76 2djuA16 ASN 32 HA 0.05 0.14 0.61 -0.75 4.76 4.81 2djuA16 ASN 32 HB2 0.12 0.09 0.04 -0.04 2.88 3.09 2djuA16 ASN 32 HB3 0.04 -0.22 0.17 -0.04 2.79 2.75 2djuA16 ASN 32 HD21 0.15 0.18 0.07 -0.04 7.03 7.39 2djuA16 ASN 32 HD22 0.04 0.49 0.14 -0.04 7.74 8.37 2djuA16 SER 33 H 0.03 0.05 0.16 -0.55 8.46 8.16 2djuA16 SER 33 HA 0.03 0.22 0.81 -0.75 4.49 4.79 2djuA16 SER 33 HB2 0.02 0.04 -0.00 -0.04 3.95 3.97 2djuA16 SER 33 HB3 0.02 -0.03 0.05 -0.04 3.93 3.93 2djuA16 GLU 34 H 0.03 -0.07 0.09 -0.55 8.60 8.11 2djuA16 GLU 34 HA 0.03 0.26 0.85 -0.75 4.29 4.68 2djuA16 GLU 34 HB2 0.01 -0.07 0.02 -0.04 2.09 2.01 2djuA16 GLU 34 HB3 0.01 0.09 -0.03 -0.04 1.99 2.02 2djuA16 GLU 34 HG2 0.01 0.08 -0.06 -0.04 2.34 2.33 2djuA16 GLU 34 HG3 0.01 -0.11 -0.12 -0.04 2.34 2.08 2djuA16 PRO 35 HA 0.09 0.05 0.39 -0.51 4.44 4.47 2djuA16 PRO 35 HB2 0.05 0.07 0.02 -0.04 2.28 2.38 2djuA16 PRO 35 HB3 0.05 0.03 0.07 -0.04 2.02 2.14 2djuA16 PRO 35 HG2 0.03 -0.00 0.14 -0.04 2.03 2.15 2djuA16 PRO 35 HG3 0.03 0.04 0.09 -0.04 2.03 2.15 2djuA16 PRO 35 HD2 0.02 0.05 0.19 -0.04 3.68 3.90 2djuA16 PRO 35 HD3 0.03 0.21 0.19 -0.04 3.65 4.04 2djuA16 VAL 36 H 0.08 0.16 0.20 -0.55 8.24 8.13 2djuA16 VAL 36 HA -0.05 -0.03 0.56 -0.75 4.13 3.87 2djuA16 VAL 36 HB -0.27 0.13 -0.14 -0.04 2.12 1.80 2djuA16 VAL 36 HG13 -0.12 0.00 -0.04 -0.04 0.97 0.77 2djuA16 VAL 36 HG23 -0.57 0.05 0.03 -0.04 0.95 0.42 2djuA16 THR 37 H -0.04 -0.09 0.37 -0.55 8.28 7.97 2djuA16 THR 37 HA 0.07 0.02 0.38 -0.75 4.39 4.11 2djuA16 THR 37 HB 0.08 0.08 0.04 -0.04 4.32 4.48 2djuA16 THR 37 HG23 0.19 0.00 -0.11 -0.04 1.22 1.26 2djuA16 TYR 38 H -0.18 0.75 0.07 -0.55 8.29 8.39 2djuA16 TYR 38 HA 0.17 0.19 0.38 -0.75 4.56 4.55 2djuA16 TYR 38 HB2 0.10 -0.19 0.01 -0.04 3.06 2.94 2djuA16 TYR 38 HB3 0.05 0.15 -0.36 -0.04 2.98 2.78 2djuA16 TYR 38 HD2 0.02 -0.00 -0.26 -0.04 7.15 6.87 2djuA16 TYR 38 HE2 -0.01 0.07 -0.15 -0.04 6.85 6.72 2djuA16 TYR 39 H 0.49 0.29 0.24 -0.55 8.29 8.76 2djuA16 TYR 39 HA -0.17 0.16 1.17 -0.75 4.56 4.97 2djuA16 TYR 39 HB2 0.24 0.09 0.19 -0.04 3.06 3.54 2djuA16 TYR 39 HB3 -0.01 0.04 -0.03 -0.04 2.98 2.94 2djuA16 TYR 39 HD2 0.07 0.03 -0.20 -0.04 7.15 7.01 2djuA16 TYR 39 HE2 0.10 0.08 -0.02 -0.04 6.85 6.96 2djuA16 GLY 40 H -0.14 0.53 0.29 -0.55 8.43 8.55 2djuA16 GLY 40 HA2 0.18 0.31 0.83 -0.51 4.01 4.82 2djuA16 GLY 40 HA3 0.06 -0.01 0.37 -0.51 4.01 3.92 2djuA16 ILE 41 H 0.04 0.24 0.33 -0.55 8.25 8.31 2djuA16 ILE 41 HA -0.03 0.36 0.91 -0.75 4.18 4.66 2djuA16 ILE 41 HB -0.03 -0.07 -0.02 -0.04 1.89 1.73 2djuA16 ILE 41 HG12 -0.27 0.01 -0.15 -0.04 1.49 1.05 2djuA16 ILE 41 HG13 -0.15 -0.00 -0.89 -0.04 1.21 0.13 2djuA16 ILE 41 HG23 0.14 -0.02 -0.18 -0.04 0.93 0.83 2djuA16 ILE 41 HD13 -0.39 -0.02 -0.20 -0.04 0.88 0.23 2djuA16 GLN 42 H 0.10 0.60 0.30 -0.55 8.47 8.92 2djuA16 GLN 42 HA 0.13 0.22 0.84 -0.75 4.36 4.79 2djuA16 GLN 42 HB2 0.04 -0.03 0.07 -0.04 2.15 2.19 2djuA16 GLN 42 HB3 0.15 -0.01 -0.04 -0.04 2.02 2.08 2djuA16 GLN 42 HG2 0.02 -0.02 -0.04 -0.04 2.40 2.32 2djuA16 GLN 42 HG3 0.05 0.23 0.06 -0.04 2.39 2.69 2djuA16 GLN 42 HE21 -0.01 0.03 -0.08 -0.04 6.97 6.87 2djuA16 GLN 42 HE22 -0.02 0.01 -0.15 -0.04 7.69 7.49 2djuA16 TYR 43 H -0.10 0.25 0.11 -0.55 8.29 7.99 2djuA16 TYR 43 HA 0.08 0.54 0.81 -0.75 4.56 5.24 2djuA16 TYR 43 HB2 -0.47 -0.05 -0.17 -0.04 3.06 2.32 2djuA16 TYR 43 HB3 -0.00 0.00 -0.28 -0.04 2.98 2.65 2djuA16 TYR 43 HD2 -0.02 -0.03 -0.37 -0.04 7.15 6.69 2djuA16 TYR 43 HE2 0.02 0.05 -0.17 -0.04 6.85 6.70 2djuA16 ARG 44 H -0.01 0.30 0.16 -0.55 8.46 8.35 2djuA16 ARG 44 HA -0.12 0.06 0.53 -0.75 4.34 4.05 2djuA16 ARG 44 HB2 -1.05 0.05 -0.06 -0.04 1.90 0.80 2djuA16 ARG 44 HB3 -2.61 0.01 -0.08 -0.04 1.80 -0.91 2djuA16 ARG 44 HG2 -0.85 0.06 -0.13 -0.04 1.67 0.71 2djuA16 ARG 44 HG3 -0.47 0.05 -0.15 -0.04 1.67 1.06 2djuA16 ARG 44 HD2 -0.39 0.18 -0.20 -0.04 3.22 2.77 2djuA16 ARG 44 HD3 -0.26 -0.08 -0.19 -0.04 3.22 2.65 2djuA16 ALA 45 H -0.11 0.13 0.09 -0.55 8.40 7.96 2djuA16 ALA 45 HA -1.95 0.12 0.43 -0.75 4.34 2.19 2djuA16 ALA 45 HB3 -0.42 0.02 -0.02 -0.04 1.41 0.95 2djuA16 ALA 46 H -0.53 0.74 0.30 -0.55 8.40 8.37 2djuA16 ALA 46 HA -0.11 0.07 0.46 -0.75 4.34 4.00 2djuA16 ALA 46 HB3 -0.10 -0.01 -0.04 -0.04 1.41 1.21 2djuA16 GLY 47 H -0.12 0.52 0.29 -0.55 8.43 8.57 2djuA16 GLY 47 HA2 -0.05 -0.00 0.33 -0.51 4.01 3.78 2djuA16 GLY 47 HA3 -0.07 0.19 0.94 -0.51 4.01 4.55 2djuA16 THR 48 H -0.07 0.21 0.21 -0.55 8.28 8.09 2djuA16 THR 48 HA -0.07 0.18 0.71 -0.75 4.39 4.47 2djuA16 THR 48 HB -0.15 0.04 -0.23 -0.04 4.32 3.94 2djuA16 THR 48 HG23 -0.19 -0.05 -0.09 -0.04 1.22 0.84 2djuA16 GLU 49 H -0.05 0.16 0.05 -0.55 8.60 8.22 2djuA16 GLU 49 HA -0.01 0.24 0.91 -0.75 4.29 4.68 2djuA16 GLU 49 HB2 -0.02 -0.01 0.00 -0.04 2.09 2.02 2djuA16 GLU 49 HB3 -0.02 0.00 0.20 -0.04 1.99 2.14 2djuA16 GLU 49 HG2 -0.01 -0.00 0.09 -0.04 2.34 2.38 2djuA16 GLU 49 HG3 -0.00 0.04 0.05 -0.04 2.34 2.39 2djuA16 GLY 50 H -0.06 0.21 -0.26 -0.55 8.43 7.78 2djuA16 GLY 50 HA2 -0.02 0.21 0.82 -0.51 4.01 4.51 2djuA16 GLY 50 HA3 -0.06 0.01 0.24 -0.51 4.01 3.68 2djuA16 PRO 51 HA 0.09 0.03 0.44 -0.51 4.44 4.50 2djuA16 PRO 51 HB2 0.01 0.12 -0.07 -0.04 2.28 2.30 2djuA16 PRO 51 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 2djuA16 PRO 51 HG2 -0.02 0.03 0.07 -0.04 2.03 2.06 2djuA16 PRO 51 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 2djuA16 PRO 51 HD2 -0.03 0.07 0.21 -0.04 3.68 3.89 2djuA16 PRO 51 HD3 -0.01 0.15 0.17 -0.04 3.65 3.92 2djuA16 PHE 52 H 0.32 0.09 0.16 -0.55 8.34 8.35 2djuA16 PHE 52 HA -0.11 0.04 0.45 -0.75 4.62 4.25 2djuA16 PHE 52 HB2 -0.05 -0.03 0.13 -0.04 3.15 3.15 2djuA16 PHE 52 HB3 -0.08 0.04 -0.06 -0.04 3.06 2.92 2djuA16 PHE 52 HD2 -0.05 -0.03 -0.14 -0.04 7.28 7.02 2djuA16 PHE 52 HE2 -0.04 0.05 -0.00 -0.04 7.38 7.34 2djuA16 PHE 52 HZ -0.05 -0.02 -0.02 -0.04 7.32 7.20 2djuA16 GLN 53 H -0.30 0.33 0.31 -0.55 8.47 8.27 2djuA16 GLN 53 HA -0.12 0.05 0.38 -0.75 4.36 3.91 2djuA16 GLN 53 HB2 -1.09 -0.05 0.17 -0.04 2.15 1.14 2djuA16 GLN 53 HB3 -0.31 -0.03 0.16 -0.04 2.02 1.79 2djuA16 GLN 53 HG2 -0.22 0.02 0.11 -0.04 2.40 2.27 2djuA16 GLN 53 HG3 -0.52 0.07 0.17 -0.04 2.39 2.07 2djuA16 GLN 53 HE21 -0.06 -0.01 0.09 -0.04 6.97 6.94 2djuA16 GLN 53 HE22 0.09 0.01 0.04 -0.04 7.69 7.78 2djuA16 GLU 54 H -0.04 0.17 0.22 -0.55 8.60 8.41 2djuA16 GLU 54 HA 0.04 0.27 0.84 -0.75 4.29 4.69 2djuA16 GLU 54 HB2 0.02 0.13 -0.16 -0.04 2.09 2.04 2djuA16 GLU 54 HB3 0.02 -0.06 0.04 -0.04 1.99 1.96 2djuA16 GLU 54 HG2 0.04 -0.04 -0.09 -0.04 2.34 2.21 2djuA16 GLU 54 HG3 0.05 -0.06 -0.14 -0.04 2.34 2.15 2djuA16 VAL 55 H 0.07 0.29 0.25 -0.55 8.24 8.30 2djuA16 VAL 55 HA 0.06 0.14 0.91 -0.75 4.13 4.49 2djuA16 VAL 55 HB 0.01 -0.02 0.11 -0.04 2.12 2.19 2djuA16 VAL 55 HG13 -0.00 -0.00 -0.19 -0.04 0.97 0.73 2djuA16 VAL 55 HG23 0.25 -0.00 -0.33 -0.04 0.95 0.82 2djuA16 ASP 56 H -0.00 0.25 0.12 -0.55 8.40 8.22 2djuA16 ASP 56 HA 0.08 0.15 0.92 -0.75 4.63 5.04 2djuA16 ASP 56 HB2 -0.81 0.01 -0.06 -0.04 2.71 1.80 2djuA16 ASP 56 HB3 0.02 0.02 -0.11 -0.04 2.70 2.58 2djuA16 GLY 57 H -0.11 0.05 0.10 -0.55 8.43 7.93 2djuA16 GLY 57 HA2 -0.14 0.04 0.24 -0.51 4.01 3.65 2djuA16 GLY 57 HA3 -0.05 0.23 0.91 -0.51 4.01 4.60 2djuA16 VAL 58 H 0.25 0.01 0.15 -0.55 8.24 8.09 2djuA16 VAL 58 HA 0.22 0.15 0.84 -0.75 4.13 4.58 2djuA16 VAL 58 HB 0.29 0.15 0.35 -0.04 2.12 2.87 2djuA16 VAL 58 HG13 0.41 -0.05 -0.09 -0.04 0.97 1.20 2djuA16 VAL 58 HG23 -0.31 0.01 -0.11 -0.04 0.95 0.50 2djuA16 ALA 59 H 0.16 0.29 0.10 -0.55 8.40 8.41 2djuA16 ALA 59 HA 0.25 0.20 0.74 -0.75 4.34 4.77 2djuA16 ALA 59 HB3 0.12 0.03 0.14 -0.04 1.41 1.66 2djuA16 THR 60 H 0.15 0.15 -0.52 -0.55 8.28 7.51 2djuA16 THR 60 HA -0.07 0.19 0.80 -0.75 4.39 4.56 2djuA16 THR 60 HB -0.12 -0.17 0.14 -0.04 4.32 4.13 2djuA16 THR 60 HG23 -0.01 0.03 -0.06 -0.04 1.22 1.13 2djuA16 THR 61 H -0.31 0.14 0.14 -0.55 8.28 7.71 2djuA16 THR 61 HA -1.30 0.17 0.53 -0.75 4.39 3.04 2djuA16 THR 61 HB -0.78 0.32 0.20 -0.04 4.32 4.02 2djuA16 THR 61 HG23 -0.35 -0.02 -0.01 -0.04 1.22 0.79 2djuA16 ARG 62 H -0.39 -0.01 -0.11 -0.55 8.46 7.40 2djuA16 ARG 62 HA -0.45 0.39 1.11 -0.75 4.34 4.63 2djuA16 ARG 62 HB2 -0.24 -0.03 0.01 -0.04 1.90 1.59 2djuA16 ARG 62 HB3 -0.16 -0.05 0.12 -0.04 1.80 1.66 2djuA16 ARG 62 HG2 -0.10 -0.06 -0.17 -0.04 1.67 1.30 2djuA16 ARG 62 HG3 -0.11 0.20 0.05 -0.04 1.67 1.77 2djuA16 ARG 62 HD2 -0.11 0.01 -0.04 -0.04 3.22 3.04 2djuA16 ARG 62 HD3 -0.10 -0.03 -0.03 -0.04 3.22 3.02 2djuA16 TYR 63 H 0.15 0.58 0.24 -0.55 8.29 8.72 2djuA16 TYR 63 HA 0.04 0.11 0.79 -0.75 4.56 4.76 2djuA16 TYR 63 HB2 0.32 0.04 -0.28 -0.04 3.06 3.10 2djuA16 TYR 63 HB3 0.47 0.00 -0.11 -0.04 2.98 3.30 2djuA16 TYR 63 HD2 0.11 -0.06 -0.29 -0.04 7.15 6.87 2djuA16 TYR 63 HE2 0.06 -0.05 -0.15 -0.04 6.85 6.67 2djuA16 SER 64 H -0.71 0.19 0.16 -0.55 8.46 7.56 2djuA16 SER 64 HA -0.10 0.18 1.22 -0.75 4.49 5.03 2djuA16 SER 64 HB2 -0.14 0.10 0.01 -0.04 3.95 3.88 2djuA16 SER 64 HB3 -0.15 -0.10 -0.04 -0.04 3.93 3.61 2djuA16 ILE 65 H -0.14 0.53 0.27 -0.55 8.25 8.36 2djuA16 ILE 65 HA 0.01 0.17 0.89 -0.75 4.18 4.49 2djuA16 ILE 65 HB -0.07 -0.05 -0.03 -0.04 1.89 1.70 2djuA16 ILE 65 HG12 -0.04 0.01 -0.21 -0.04 1.49 1.20 2djuA16 ILE 65 HG13 0.27 0.06 -0.32 -0.04 1.21 1.17 2djuA16 ILE 65 HG23 -0.78 0.02 -0.16 -0.04 0.93 -0.04 2djuA16 ILE 65 HD13 -0.13 -0.01 -0.26 -0.04 0.88 0.45 2djuA16 GLY 66 H -0.03 0.22 0.16 -0.55 8.43 8.23 2djuA16 GLY 66 HA2 -0.05 0.21 1.02 -0.51 4.01 4.68 2djuA16 GLY 66 HA3 -0.03 0.03 0.34 -0.51 4.01 3.83 2djuA16 GLY 67 H -0.01 0.38 0.25 -0.55 8.43 8.51 2djuA16 GLY 67 HA2 0.01 0.02 0.35 -0.51 4.01 3.89 2djuA16 GLY 67 HA3 0.04 0.12 0.68 -0.51 4.01 4.34 2djuA16 LEU 68 H -0.04 0.07 -0.15 -0.55 8.37 7.71 2djuA16 LEU 68 HA -0.13 0.17 0.66 -0.75 4.35 4.30 2djuA16 LEU 68 HB2 -0.08 0.02 -0.26 -0.04 1.64 1.28 2djuA16 LEU 68 HB3 -0.31 -0.04 -0.02 -0.04 1.64 1.24 2djuA16 LEU 68 HG -0.13 -0.06 -0.55 -0.04 1.64 0.85 2djuA16 LEU 68 HD13 -0.03 -0.00 -0.30 -0.04 0.93 0.56 2djuA16 LEU 68 HD23 -0.43 0.01 -0.28 -0.04 0.89 0.16 2djuA16 SER 69 H -0.01 0.07 0.08 -0.55 8.46 8.05 2djuA16 SER 69 HA 0.05 0.19 0.86 -0.75 4.49 4.83 2djuA16 SER 69 HB2 0.15 -0.09 0.03 -0.04 3.95 4.00 2djuA16 SER 69 HB3 0.10 0.12 -0.02 -0.04 3.93 4.08 2djuA16 PRO 70 HA 0.10 0.32 0.60 -0.51 4.44 4.94 2djuA16 PRO 70 HB2 0.09 -0.17 0.07 -0.04 2.28 2.23 2djuA16 PRO 70 HB3 0.06 -0.08 0.11 -0.04 2.02 2.07 2djuA16 PRO 70 HG2 0.07 0.02 0.10 -0.04 2.03 2.18 2djuA16 PRO 70 HG3 0.04 0.06 0.09 -0.04 2.03 2.18 2djuA16 PRO 70 HD2 0.06 0.05 0.22 -0.04 3.68 3.97 2djuA16 PRO 70 HD3 0.05 0.15 0.17 -0.04 3.65 3.98 2djuA16 PHE 71 H 0.20 0.60 -0.07 -0.55 8.34 8.51 2djuA16 PHE 71 HA 0.04 0.16 0.24 -0.75 4.62 4.31 2djuA16 PHE 71 HB2 0.03 -0.18 -0.34 -0.04 3.15 2.61 2djuA16 PHE 71 HB3 0.03 0.11 0.27 -0.04 3.06 3.43 2djuA16 PHE 71 HD2 0.02 0.01 0.01 -0.04 7.28 7.28 2djuA16 PHE 71 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.33 2djuA16 PHE 71 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.26 2djuA16 SER 72 H 0.10 0.22 0.06 -0.55 8.46 8.29 2djuA16 SER 72 HA -0.01 0.18 0.85 -0.75 4.49 4.76 2djuA16 SER 72 HB2 0.24 -0.07 0.03 -0.04 3.95 4.10 2djuA16 SER 72 HB3 0.16 0.07 -0.29 -0.04 3.93 3.83 2djuA16 GLU 73 H -0.06 0.20 0.16 -0.55 8.60 8.35 2djuA16 GLU 73 HA 0.09 0.22 0.95 -0.75 4.29 4.80 2djuA16 GLU 73 HB2 -0.07 0.02 -0.04 -0.04 2.09 1.95 2djuA16 GLU 73 HB3 -0.10 0.02 0.07 -0.04 1.99 1.93 2djuA16 GLU 73 HG2 -0.01 0.00 -0.16 -0.04 2.34 2.13 2djuA16 GLU 73 HG3 0.02 -0.02 -0.20 -0.04 2.34 2.11 2djuA16 TYR 74 H 0.17 0.42 0.18 -0.55 8.29 8.51 2djuA16 TYR 74 HA -0.12 0.11 0.75 -0.75 4.56 4.54 2djuA16 TYR 74 HB2 -0.21 0.07 -0.10 -0.04 3.06 2.77 2djuA16 TYR 74 HB3 -0.45 -0.02 -0.20 -0.04 2.98 2.27 2djuA16 TYR 74 HD2 -0.06 -0.08 -0.59 -0.04 7.15 6.38 2djuA16 TYR 74 HE2 -0.03 -0.02 -0.06 -0.04 6.85 6.69 2djuA16 ALA 75 H -0.05 0.38 0.10 -0.55 8.40 8.28 2djuA16 ALA 75 HA 0.06 0.26 0.94 -0.75 4.34 4.85 2djuA16 ALA 75 HB3 0.10 0.02 -0.03 -0.04 1.41 1.46 2djuA16 PHE 76 H 0.30 0.68 0.30 -0.55 8.34 9.06 2djuA16 PHE 76 HA 0.20 0.28 0.88 -0.75 4.62 5.24 2djuA16 PHE 76 HB2 0.06 0.01 0.03 -0.04 3.15 3.22 2djuA16 PHE 76 HB3 0.07 -0.03 -0.03 -0.04 3.06 3.02 2djuA16 PHE 76 HD2 0.04 0.12 -0.08 -0.04 7.28 7.32 2djuA16 PHE 76 HE2 -0.15 0.01 -0.11 -0.04 7.38 7.10 2djuA16 PHE 76 HZ -0.07 0.01 -0.17 -0.04 7.32 7.05 2djuA16 ARG 77 H 0.20 0.26 0.20 -0.55 8.46 8.58 2djuA16 ARG 77 HA 0.01 0.09 0.61 -0.75 4.34 4.29 2djuA16 ARG 77 HB2 -0.04 0.00 0.02 -0.04 1.90 1.84 2djuA16 ARG 77 HB3 0.00 0.08 -0.12 -0.04 1.80 1.72 2djuA16 ARG 77 HG2 0.07 0.24 -0.02 -0.04 1.67 1.92 2djuA16 ARG 77 HG3 0.01 -0.20 0.17 -0.04 1.67 1.61 2djuA16 ARG 77 HD2 -0.11 -0.03 -0.05 -0.04 3.22 2.99 2djuA16 ARG 77 HD3 -0.10 0.02 -0.05 -0.04 3.22 3.05 2djuA16 VAL 78 H -0.17 0.17 0.11 -0.55 8.24 7.80 2djuA16 VAL 78 HA -0.25 0.34 1.01 -0.75 4.13 4.47 2djuA16 VAL 78 HB -0.73 -0.03 0.00 -0.04 2.12 1.33 2djuA16 VAL 78 HG13 -1.05 0.05 -0.09 -0.04 0.97 -0.16 2djuA16 VAL 78 HG23 -0.86 -0.02 -0.17 -0.04 0.95 -0.14 2djuA16 LEU 79 H -0.14 0.58 0.22 -0.55 8.37 8.48 2djuA16 LEU 79 HA -0.09 0.13 0.71 -0.75 4.35 4.35 2djuA16 LEU 79 HB2 -0.10 0.17 -0.28 -0.04 1.64 1.38 2djuA16 LEU 79 HB3 -0.09 0.02 -0.40 -0.04 1.64 1.13 2djuA16 LEU 79 HG -0.08 -0.02 -0.20 -0.04 1.64 1.31 2djuA16 LEU 79 HD13 -0.11 -0.06 -0.12 -0.04 0.93 0.60 2djuA16 LEU 79 HD23 -0.06 0.00 -0.22 -0.04 0.89 0.57 2djuA16 ALA 80 H -0.09 0.25 0.11 -0.55 8.40 8.13 2djuA16 ALA 80 HA -0.89 0.07 0.66 -0.75 4.34 3.42 2djuA16 ALA 80 HB3 -0.28 0.04 0.12 -0.04 1.41 1.24 2djuA16 VAL 81 H -0.73 0.62 0.48 -0.55 8.24 8.06 2djuA16 VAL 81 HA -0.31 0.37 0.99 -0.75 4.13 4.43 2djuA16 VAL 81 HB -1.51 -0.07 -0.07 -0.04 2.12 0.44 2djuA16 VAL 81 HG13 -0.23 -0.01 -0.24 -0.04 0.97 0.45 2djuA16 VAL 81 HG23 -0.45 -0.02 -0.29 -0.04 0.95 0.15 2djuA16 ASN 82 H -0.17 0.54 0.28 -0.55 8.53 8.64 2djuA16 ASN 82 HA -0.07 0.07 0.75 -0.75 4.76 4.76 2djuA16 ASN 82 HB2 -0.05 -0.00 0.30 -0.04 2.88 3.09 2djuA16 ASN 82 HB3 -0.13 0.09 -0.14 -0.04 2.79 2.58 2djuA16 ASN 82 HD21 -0.11 0.08 -0.03 -0.04 7.03 6.93 2djuA16 ASN 82 HD22 -0.06 0.02 -0.01 -0.04 7.74 7.65 2djuA16 SER 83 H -0.01 0.15 0.18 -0.55 8.46 8.23 2djuA16 SER 83 HA 0.01 0.08 0.33 -0.75 4.49 4.15 2djuA16 SER 83 HB2 -0.01 -0.06 0.15 -0.04 3.95 3.99 2djuA16 SER 83 HB3 -0.00 0.07 -0.01 -0.04 3.93 3.95 2djuA16 ILE 84 H -0.03 -0.07 -0.40 -0.55 8.25 7.20 2djuA16 ILE 84 HA -0.02 0.05 0.41 -0.75 4.18 3.87 2djuA16 ILE 84 HB -0.05 -0.04 0.10 -0.04 1.89 1.86 2djuA16 ILE 84 HG12 -0.03 -0.10 0.03 -0.04 1.49 1.35 2djuA16 ILE 84 HG13 -0.03 0.01 -0.01 -0.04 1.21 1.15 2djuA16 ILE 84 HG23 -0.03 0.01 -0.06 -0.04 0.93 0.81 2djuA16 ILE 84 HD13 -0.02 0.02 -0.00 -0.04 0.88 0.84 2djuA16 GLY 85 H -0.06 -0.01 0.07 -0.55 8.43 7.88 2djuA16 GLY 85 HA2 -0.04 0.07 0.26 -0.51 4.01 3.79 2djuA16 GLY 85 HA3 -0.04 0.14 0.59 -0.51 4.01 4.19 2djuA16 ARG 86 H -0.05 0.16 0.13 -0.55 8.46 8.14 2djuA16 ARG 86 HA -0.17 0.15 0.90 -0.75 4.34 4.47 2djuA16 ARG 86 HB2 -0.09 0.09 -0.01 -0.04 1.90 1.85 2djuA16 ARG 86 HB3 -0.07 -0.11 0.05 -0.04 1.80 1.64 2djuA16 ARG 86 HG2 -0.04 -0.08 0.19 -0.04 1.67 1.70 2djuA16 ARG 86 HG3 -0.05 0.13 0.03 -0.04 1.67 1.74 2djuA16 ARG 86 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.15 2djuA16 ARG 86 HD3 -0.00 -0.06 0.01 -0.04 3.22 3.14 2djuA16 GLY 87 H -0.14 0.51 0.26 -0.55 8.43 8.52 2djuA16 GLY 87 HA2 -0.06 0.12 0.43 -0.51 4.01 3.98 2djuA16 GLY 87 HA3 -0.08 0.10 0.28 -0.51 4.01 3.80 2djuA16 PRO 88 HA -0.06 0.06 0.44 -0.51 4.44 4.38 2djuA16 PRO 88 HB2 -0.04 0.12 0.02 -0.04 2.28 2.34 2djuA16 PRO 88 HB3 -0.04 -0.03 0.13 -0.04 2.02 2.03 2djuA16 PRO 88 HG2 -0.04 0.00 0.09 -0.04 2.03 2.05 2djuA16 PRO 88 HG3 -0.03 -0.02 0.11 -0.04 2.03 2.04 2djuA16 PRO 88 HD2 -0.05 0.21 0.20 -0.04 3.68 4.00 2djuA16 PRO 88 HD3 -0.04 0.13 0.22 -0.04 3.65 3.91 2djuA16 PRO 89 HA -0.08 0.11 0.31 -0.51 4.44 4.27 2djuA16 PRO 89 HB2 -0.07 0.09 -0.04 -0.04 2.28 2.22 2djuA16 PRO 89 HB3 -0.08 -0.00 -0.01 -0.04 2.02 1.89 2djuA16 PRO 89 HG2 -0.07 0.01 0.04 -0.04 2.03 1.97 2djuA16 PRO 89 HG3 -0.10 0.01 0.04 -0.04 2.03 1.94 2djuA16 PRO 89 HD2 -0.06 0.05 0.21 -0.04 3.68 3.84 2djuA16 PRO 89 HD3 -0.07 0.16 0.16 -0.04 3.65 3.86 2djuA16 SER 90 H -0.08 0.30 0.24 -0.55 8.46 8.37 2djuA16 SER 90 HA -0.03 0.15 0.70 -0.75 4.49 4.55 2djuA16 SER 90 HB2 -0.06 0.10 0.16 -0.04 3.95 4.11 2djuA16 SER 90 HB3 -0.11 -0.10 0.18 -0.04 3.93 3.86 2djuA16 GLU 91 H -0.01 0.15 0.15 -0.55 8.60 8.34 2djuA16 GLU 91 HA -0.00 0.00 0.36 -0.75 4.29 3.90 2djuA16 GLU 91 HB2 0.02 0.06 0.05 -0.04 2.09 2.19 2djuA16 GLU 91 HB3 0.01 -0.00 0.17 -0.04 1.99 2.12 2djuA16 GLU 91 HG2 0.01 -0.00 0.17 -0.04 2.34 2.49 2djuA16 GLU 91 HG3 0.03 0.06 0.14 -0.04 2.34 2.52 2djuA16 ALA 92 H -0.00 0.05 0.27 -0.55 8.40 8.16 2djuA16 ALA 92 HA 0.05 0.22 0.60 -0.75 4.34 4.45 2djuA16 ALA 92 HB3 0.02 -0.05 0.04 -0.04 1.41 1.37 2djuA16 VAL 93 H 0.13 0.39 0.32 -0.55 8.24 8.53 2djuA16 VAL 93 HA 0.08 0.14 0.95 -0.75 4.13 4.55 2djuA16 VAL 93 HB 0.10 -0.03 -0.02 -0.04 2.12 2.13 2djuA16 VAL 93 HG13 0.07 0.05 -0.13 -0.04 0.97 0.91 2djuA16 VAL 93 HG23 0.17 -0.03 -0.09 -0.04 0.95 0.96 2djuA16 ARG 94 H 0.09 0.19 0.17 -0.55 8.46 8.36 2djuA16 ARG 94 HA 0.16 0.35 1.07 -0.75 4.34 5.16 2djuA16 ARG 94 HB2 0.06 -0.01 0.15 -0.04 1.90 2.05 2djuA16 ARG 94 HB3 0.05 -0.03 -0.06 -0.04 1.80 1.73 2djuA16 ARG 94 HG2 0.05 0.00 -0.21 -0.04 1.67 1.47 2djuA16 ARG 94 HG3 0.05 0.04 -0.12 -0.04 1.67 1.60 2djuA16 ARG 94 HD2 0.01 -0.02 -0.10 -0.04 3.22 3.07 2djuA16 ARG 94 HD3 0.01 -0.01 -0.11 -0.04 3.22 3.07 2djuA16 ALA 95 H 0.30 0.52 0.31 -0.55 8.40 8.97 2djuA16 ALA 95 HA 0.11 0.15 0.95 -0.75 4.34 4.80 2djuA16 ALA 95 HB3 0.17 -0.00 -0.05 -0.04 1.41 1.48 2djuA16 ARG 96 H 0.07 0.16 0.11 -0.55 8.46 8.24 2djuA16 ARG 96 HA 0.08 0.24 0.90 -0.75 4.34 4.80 2djuA16 ARG 96 HB2 -0.01 -0.06 0.05 -0.04 1.90 1.84 2djuA16 ARG 96 HB3 -0.01 -0.02 0.07 -0.04 1.80 1.80 2djuA16 ARG 96 HG2 -0.14 0.12 -0.23 -0.04 1.67 1.37 2djuA16 ARG 96 HG3 -0.09 -0.07 -0.42 -0.04 1.67 1.04 2djuA16 ARG 96 HD2 -0.15 -0.03 -0.07 -0.04 3.22 2.93 2djuA16 ARG 96 HD3 -0.45 0.02 -0.15 -0.04 3.22 2.59 2djuA16 THR 97 H 0.12 0.52 0.37 -0.55 8.28 8.74 2djuA16 THR 97 HA 0.07 -0.01 0.35 -0.75 4.39 4.05 2djuA16 THR 97 HB 0.06 0.23 0.15 -0.04 4.32 4.72 2djuA16 THR 97 HG23 0.09 -0.02 -0.05 -0.04 1.22 1.20 2djuA16 GLY 98 H 0.06 0.17 -0.28 -0.55 8.43 7.84 2djuA16 GLY 98 HA2 0.13 0.13 0.41 -0.51 4.01 4.17 2djuA16 GLY 98 HA3 0.07 0.02 0.27 -0.51 4.01 3.87 2djuA16 GLU 99 H 0.11 0.20 0.18 -0.55 8.60 8.54 2djuA16 GLU 99 HA 0.10 0.11 0.88 -0.75 4.29 4.63 2djuA16 GLU 99 HB2 -0.11 -0.00 -0.08 -0.04 2.09 1.85 2djuA16 GLU 99 HB3 0.08 0.07 -0.07 -0.04 1.99 2.02 2djuA16 GLU 99 HG2 0.03 -0.04 0.10 -0.04 2.34 2.39 2djuA16 GLU 99 HG3 -0.06 0.03 -0.12 -0.04 2.34 2.15 2djuA16 GLN 100 H 0.02 0.10 0.06 -0.55 8.47 8.10 2djuA16 GLN 100 HA -0.00 0.21 0.88 -0.75 4.36 4.70 2djuA16 GLN 100 HB2 0.02 -0.06 -0.17 -0.04 2.15 1.89 2djuA16 GLN 100 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 2djuA16 GLN 100 HG2 -0.00 0.03 -0.08 -0.04 2.40 2.31 2djuA16 GLN 100 HG3 0.00 0.01 0.04 -0.04 2.39 2.40 2djuA16 GLN 100 HE21 0.00 0.00 -0.01 -0.04 6.97 6.92 2djuA16 GLN 100 HE22 0.00 -0.00 -0.03 -0.04 7.69 7.62 2djuA16 SER 101 H 0.01 0.13 0.10 -0.55 8.46 8.15 2djuA16 SER 101 HA -0.02 0.09 0.68 -0.75 4.49 4.49 2djuA16 SER 101 HB2 -0.00 0.03 -0.21 -0.04 3.95 3.73 2djuA16 SER 101 HB3 0.00 -0.01 0.03 -0.04 3.93 3.91 2djuA16 GLY 102 H -0.02 0.10 0.08 -0.55 8.43 8.04 2djuA16 GLY 102 HA2 0.01 0.09 0.38 -0.51 4.01 3.98 2djuA16 GLY 102 HA3 -0.01 0.02 0.32 -0.51 4.01 3.83 2djuA16 PRO 103 HA 0.02 0.11 0.44 -0.51 4.44 4.50 2djuA16 PRO 103 HB2 0.02 0.01 -0.01 -0.04 2.28 2.26 2djuA16 PRO 103 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 2djuA16 PRO 103 HG2 0.03 -0.03 0.12 -0.04 2.03 2.11 2djuA16 PRO 103 HG3 0.05 0.09 0.10 -0.04 2.03 2.22 2djuA16 PRO 103 HD2 0.03 0.05 0.25 -0.04 3.68 3.97 2djuA16 PRO 103 HD3 0.04 0.21 0.22 -0.04 3.65 4.08 2djuA16 SER 104 H 0.01 0.06 -0.10 -0.55 8.46 7.89 2djuA16 SER 104 HA 0.01 0.01 0.37 -0.75 4.49 4.13 2djuA16 SER 104 HB2 0.01 -0.04 0.10 -0.04 3.95 3.97 2djuA16 SER 104 HB3 0.01 0.04 0.00 -0.04 3.93 3.94 2djuA16 SER 105 H 0.01 0.11 0.32 -0.55 8.46 8.35 2djuA16 SER 105 HA 0.00 0.18 0.86 -0.75 4.49 4.78 2djuA16 SER 105 HB2 0.00 -0.12 0.12 -0.04 3.95 3.91 2djuA16 SER 105 HB3 0.01 0.17 0.03 -0.04 3.93 4.09 2djuA16 GLY 106 H 0.00 0.15 0.06 -0.55 8.43 8.09 2djuA16 GLY 106 HA2 0.00 0.03 0.20 -0.51 4.01 3.73 2djuA16 GLY 106 HA3 0.00 0.17 0.43 -0.51 4.01 4.10