============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 12 0.840 3.456 -3.241 -7.851 -99.200 -91.000 TYR 20 0.840 -12.664 1.127 4.386 -99.200 -91.000 TYR 22 0.840 -3.402 -2.895 9.659 -99.200 -91.000 HIS 35 0.900 -9.141 11.130 4.830 -99.200 -91.000 TRP 49 1.040 -1.907 -8.713 4.298 -99.200 -91.000 TRP6 49 1.020 -1.749 -7.317 6.193 -99.200 -91.000 TYR 61 0.840 5.901 -7.464 4.519 -99.200 -91.000 TYR 66 0.840 -8.167 -2.654 5.940 -99.200 -91.000 PHE 69 1.000 -2.723 -1.214 -5.428 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dl5A17 GLY 1 HA2 -0.00 -0.05 0.17 -0.51 4.01 3.62 2dl5A17 GLY 1 HA3 -0.00 -0.13 0.20 -0.51 4.01 3.57 2dl5A17 SER 2 H -0.00 0.04 0.06 -0.55 8.46 8.02 2dl5A17 SER 2 HA -0.00 -0.08 0.33 -0.75 4.49 3.98 2dl5A17 SER 2 HB2 -0.00 -0.07 -0.02 -0.04 3.95 3.82 2dl5A17 SER 2 HB3 -0.00 -0.02 0.11 -0.04 3.93 3.98 2dl5A17 SER 3 H -0.00 -0.07 0.16 -0.55 8.46 8.01 2dl5A17 SER 3 HA -0.00 0.29 0.86 -0.75 4.49 4.88 2dl5A17 SER 3 HB2 -0.00 -0.16 0.18 -0.04 3.95 3.92 2dl5A17 SER 3 HB3 -0.00 0.05 0.01 -0.04 3.93 3.94 2dl5A17 GLY 4 H -0.00 -0.05 0.12 -0.55 8.43 7.95 2dl5A17 GLY 4 HA2 -0.00 -0.02 0.30 -0.51 4.01 3.78 2dl5A17 GLY 4 HA3 -0.00 0.02 0.32 -0.51 4.01 3.83 2dl5A17 SER 5 H -0.01 0.05 0.11 -0.55 8.46 8.07 2dl5A17 SER 5 HA -0.01 -0.08 0.32 -0.75 4.49 3.97 2dl5A17 SER 5 HB2 -0.01 0.04 0.07 -0.04 3.95 4.01 2dl5A17 SER 5 HB3 -0.01 0.05 -0.16 -0.04 3.93 3.77 2dl5A17 SER 6 H -0.01 -0.00 0.17 -0.55 8.46 8.08 2dl5A17 SER 6 HA -0.00 0.08 0.40 -0.75 4.49 4.21 2dl5A17 SER 6 HB2 -0.01 -0.06 0.20 -0.04 3.95 4.04 2dl5A17 SER 6 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.93 2dl5A17 GLY 7 H -0.01 0.27 0.32 -0.55 8.43 8.48 2dl5A17 GLY 7 HA2 -0.00 -0.04 0.30 -0.51 4.01 3.76 2dl5A17 GLY 7 HA3 -0.01 0.15 0.91 -0.51 4.01 4.56 2dl5A17 THR 8 H -0.00 0.10 0.13 -0.55 8.28 7.96 2dl5A17 THR 8 HA -0.01 0.18 0.86 -0.75 4.39 4.67 2dl5A17 THR 8 HB -0.00 0.07 0.02 -0.04 4.32 4.37 2dl5A17 THR 8 HG23 -0.00 0.00 -0.02 -0.04 1.22 1.16 2dl5A17 LEU 9 H -0.02 0.19 0.13 -0.55 8.37 8.13 2dl5A17 LEU 9 HA -0.03 0.13 0.81 -0.75 4.35 4.51 2dl5A17 LEU 9 HB2 -0.04 -0.03 0.04 -0.04 1.64 1.56 2dl5A17 LEU 9 HB3 -0.03 0.04 -0.04 -0.04 1.64 1.57 2dl5A17 LEU 9 HG -0.04 -0.03 -0.01 -0.04 1.64 1.51 2dl5A17 LEU 9 HD13 -0.08 -0.03 -0.31 -0.04 0.93 0.47 2dl5A17 LEU 9 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.80 2dl5A17 ARG 10 H -0.07 0.09 0.09 -0.55 8.46 8.03 2dl5A17 ARG 10 HA -0.07 0.04 0.32 -0.75 4.34 3.88 2dl5A17 ARG 10 HB2 -0.34 -0.02 0.10 -0.04 1.90 1.60 2dl5A17 ARG 10 HB3 -0.35 0.00 -0.06 -0.04 1.80 1.35 2dl5A17 ARG 10 HG2 0.09 0.05 -0.01 -0.04 1.67 1.75 2dl5A17 ARG 10 HG3 -0.01 -0.01 0.07 -0.04 1.67 1.69 2dl5A17 ARG 10 HD2 0.44 -0.01 -0.06 -0.04 3.22 3.54 2dl5A17 ARG 10 HD3 0.20 0.00 -0.05 -0.04 3.22 3.33 2dl5A17 ASN 11 H -0.09 0.14 0.09 -0.55 8.53 8.12 2dl5A17 ASN 11 HA -0.13 0.15 0.90 -0.75 4.76 4.93 2dl5A17 ASN 11 HB2 -0.03 -0.03 0.19 -0.04 2.88 2.96 2dl5A17 ASN 11 HB3 -0.02 0.05 0.13 -0.04 2.79 2.91 2dl5A17 ASN 11 HD21 -0.04 0.04 0.04 -0.04 7.03 7.04 2dl5A17 ASN 11 HD22 -0.03 -0.05 -0.03 -0.04 7.74 7.59 2dl5A17 TYR 12 H -0.30 0.14 -0.14 -0.55 8.29 7.43 2dl5A17 TYR 12 HA -0.02 -0.08 0.02 -0.75 4.56 3.73 2dl5A17 TYR 12 HB2 0.02 -0.01 0.03 -0.04 3.06 3.06 2dl5A17 TYR 12 HB3 0.01 0.09 0.12 -0.04 2.98 3.15 2dl5A17 TYR 12 HD2 0.01 0.02 -0.15 -0.04 7.15 6.99 2dl5A17 TYR 12 HE2 0.11 -0.04 -0.14 -0.04 6.85 6.73 2dl5A17 PRO 13 HA 0.10 0.30 0.46 -0.51 4.44 4.79 2dl5A17 PRO 13 HB2 0.00 -0.05 -0.13 -0.04 2.28 2.07 2dl5A17 PRO 13 HB3 0.01 0.00 0.02 -0.04 2.02 2.01 2dl5A17 PRO 13 HG2 0.02 0.01 0.05 -0.04 2.03 2.07 2dl5A17 PRO 13 HG3 0.02 -0.00 0.06 -0.04 2.03 2.07 2dl5A17 PRO 13 HD2 0.04 0.12 0.32 -0.04 3.68 4.13 2dl5A17 PRO 13 HD3 0.05 0.05 0.21 -0.04 3.65 3.92 2dl5A17 LEU 14 H -0.01 0.40 0.18 -0.55 8.37 8.39 2dl5A17 LEU 14 HA -0.02 0.23 0.91 -0.75 4.35 4.72 2dl5A17 LEU 14 HB2 0.10 -0.05 0.03 -0.04 1.64 1.68 2dl5A17 LEU 14 HB3 -0.28 0.01 -0.10 -0.04 1.64 1.23 2dl5A17 LEU 14 HG 0.10 0.23 -0.59 -0.04 1.64 1.34 2dl5A17 LEU 14 HD13 0.06 -0.03 -0.17 -0.04 0.93 0.75 2dl5A17 LEU 14 HD23 -0.01 0.02 0.02 -0.04 0.89 0.88 2dl5A17 THR 15 H -0.06 0.22 0.13 -0.55 8.28 8.01 2dl5A17 THR 15 HA -0.08 0.21 0.85 -0.75 4.39 4.61 2dl5A17 THR 15 HB -0.03 -0.02 0.17 -0.04 4.32 4.39 2dl5A17 THR 15 HG23 -0.02 0.03 -0.02 -0.04 1.22 1.17 2dl5A17 CYS 16 H -0.10 0.27 0.22 -0.55 8.50 8.33 2dl5A17 CYS 16 HA -0.06 0.36 0.82 -0.75 4.58 4.94 2dl5A17 CYS 16 HB2 0.07 -0.17 -0.15 -0.04 2.97 2.68 2dl5A17 CYS 16 HB3 -0.26 0.03 -0.24 -0.04 2.97 2.46 2dl5A17 LYS 17 H 0.06 0.30 0.12 -0.55 8.42 8.35 2dl5A17 LYS 17 HA 0.03 0.15 0.89 -0.75 4.32 4.63 2dl5A17 LYS 17 HB2 0.03 0.07 -0.11 -0.04 1.87 1.83 2dl5A17 LYS 17 HB3 0.05 0.05 0.15 -0.04 1.79 1.99 2dl5A17 LYS 17 HG2 0.05 0.02 -0.09 -0.04 1.46 1.40 2dl5A17 LYS 17 HG3 0.04 -0.01 -0.38 -0.04 1.46 1.06 2dl5A17 LYS 17 HD2 0.04 -0.04 -0.12 -0.04 1.69 1.53 2dl5A17 LYS 17 HD3 0.04 0.04 -0.07 -0.04 1.68 1.65 2dl5A17 LYS 17 HE2 0.08 0.02 -0.05 -0.04 2.99 3.00 2dl5A17 LYS 17 HE3 0.09 -0.10 -0.07 -0.04 2.99 2.87 2dl5A17 VAL 18 H 0.04 0.51 0.06 -0.55 8.24 8.30 2dl5A17 VAL 18 HA 0.06 0.06 0.44 -0.75 4.13 3.94 2dl5A17 VAL 18 HB 0.03 -0.10 0.16 -0.04 2.12 2.17 2dl5A17 VAL 18 HG13 0.05 -0.04 -0.53 -0.04 0.97 0.42 2dl5A17 VAL 18 HG23 0.06 -0.01 -0.02 -0.04 0.95 0.94 2dl5A17 VAL 19 H 0.06 0.42 0.37 -0.55 8.24 8.55 2dl5A17 VAL 19 HA -0.06 0.05 0.79 -0.75 4.13 4.15 2dl5A17 VAL 19 HB 0.18 -0.03 0.06 -0.04 2.12 2.29 2dl5A17 VAL 19 HG13 0.04 -0.01 -0.05 -0.04 0.97 0.91 2dl5A17 VAL 19 HG23 0.08 0.04 0.08 -0.04 0.95 1.11 2dl5A17 TYR 20 H 0.12 0.24 0.09 -0.55 8.29 8.19 2dl5A17 TYR 20 HA -0.19 0.14 0.99 -0.75 4.56 4.74 2dl5A17 TYR 20 HB2 -0.44 0.04 0.20 -0.04 3.06 2.82 2dl5A17 TYR 20 HB3 -0.75 0.06 0.00 -0.04 2.98 2.26 2dl5A17 TYR 20 HD2 -0.30 -0.12 -0.31 -0.04 7.15 6.38 2dl5A17 TYR 20 HE2 -0.10 -0.02 -0.02 -0.04 6.85 6.67 2dl5A17 SER 21 H -0.13 0.15 0.09 -0.55 8.46 8.03 2dl5A17 SER 21 HA 0.05 -0.01 0.23 -0.75 4.49 4.01 2dl5A17 SER 21 HB2 0.01 0.08 0.14 -0.04 3.95 4.15 2dl5A17 SER 21 HB3 -0.05 -0.05 0.16 -0.04 3.93 3.95 2dl5A17 TYR 22 H 0.15 0.43 0.02 -0.55 8.29 8.34 2dl5A17 TYR 22 HA 0.14 0.07 0.60 -0.75 4.56 4.62 2dl5A17 TYR 22 HB2 0.45 0.14 -0.10 -0.04 3.06 3.52 2dl5A17 TYR 22 HB3 0.20 -0.04 0.03 -0.04 2.98 3.13 2dl5A17 TYR 22 HD2 0.16 0.04 0.03 -0.04 7.15 7.33 2dl5A17 TYR 22 HE2 0.23 0.02 -0.01 -0.04 6.85 7.05 2dl5A17 LYS 23 H -0.07 0.17 0.05 -0.55 8.42 8.01 2dl5A17 LYS 23 HA -0.16 0.06 0.67 -0.75 4.32 4.13 2dl5A17 LYS 23 HB2 -0.05 -0.04 0.12 -0.04 1.87 1.86 2dl5A17 LYS 23 HB3 -0.09 0.02 0.17 -0.04 1.79 1.86 2dl5A17 LYS 23 HG2 -0.06 -0.02 0.04 -0.04 1.46 1.38 2dl5A17 LYS 23 HG3 -0.03 -0.02 0.01 -0.04 1.46 1.38 2dl5A17 LYS 23 HD2 -0.09 0.32 -0.28 -0.04 1.69 1.60 2dl5A17 LYS 23 HD3 -0.04 -0.05 -0.04 -0.04 1.68 1.51 2dl5A17 LYS 23 HE2 -0.03 -0.06 0.00 -0.04 2.99 2.86 2dl5A17 LYS 23 HE3 -0.03 0.04 -0.01 -0.04 2.99 2.95 2dl5A17 ALA 24 H -0.30 0.14 0.19 -0.55 8.40 7.89 2dl5A17 ALA 24 HA -0.42 -0.04 0.25 -0.75 4.34 3.37 2dl5A17 ALA 24 HB3 -0.01 -0.00 -0.24 -0.04 1.41 1.11 2dl5A17 SER 25 H 0.06 -0.06 0.21 -0.55 8.46 8.12 2dl5A17 SER 25 HA -0.01 0.27 0.92 -0.75 4.49 4.92 2dl5A17 SER 25 HB2 0.04 0.02 0.10 -0.04 3.95 4.07 2dl5A17 SER 25 HB3 0.07 0.07 0.02 -0.04 3.93 4.05 2dl5A17 GLN 26 H 0.07 -0.11 0.18 -0.55 8.47 8.06 2dl5A17 GLN 26 HA 0.02 0.33 0.92 -0.75 4.36 4.88 2dl5A17 GLN 26 HB2 0.04 -0.07 0.15 -0.04 2.15 2.22 2dl5A17 GLN 26 HB3 0.01 -0.03 0.11 -0.04 2.02 2.07 2dl5A17 GLN 26 HG2 0.00 0.11 0.01 -0.04 2.40 2.49 2dl5A17 GLN 26 HG3 0.02 -0.04 -0.10 -0.04 2.39 2.23 2dl5A17 GLN 26 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.87 2dl5A17 GLN 26 HE22 -0.13 0.01 -0.01 -0.04 7.69 7.52 2dl5A17 PRO 27 HA 0.00 0.15 0.38 -0.51 4.44 4.46 2dl5A17 PRO 27 HB2 -0.00 0.06 0.06 -0.04 2.28 2.36 2dl5A17 PRO 27 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 2dl5A17 PRO 27 HG2 0.01 0.03 0.02 -0.04 2.03 2.04 2dl5A17 PRO 27 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 2dl5A17 PRO 27 HD2 0.01 0.05 0.24 -0.04 3.68 3.93 2dl5A17 PRO 27 HD3 0.01 0.23 0.21 -0.04 3.65 4.06 2dl5A17 ASP 28 H 0.02 -0.08 -0.56 -0.55 8.40 7.23 2dl5A17 ASP 28 HA -0.03 0.27 0.85 -0.75 4.63 4.97 2dl5A17 ASP 28 HB2 0.07 -0.06 0.02 -0.04 2.71 2.70 2dl5A17 ASP 28 HB3 0.12 -0.02 0.07 -0.04 2.70 2.84 2dl5A17 GLU 29 H 0.05 0.12 -0.18 -0.55 8.60 8.05 2dl5A17 GLU 29 HA 0.16 -0.05 0.76 -0.75 4.29 4.40 2dl5A17 GLU 29 HB2 0.13 -0.03 0.20 -0.04 2.09 2.35 2dl5A17 GLU 29 HB3 0.29 0.05 0.14 -0.04 1.99 2.43 2dl5A17 GLU 29 HG2 0.39 -0.05 0.11 -0.04 2.34 2.74 2dl5A17 GLU 29 HG3 0.33 0.30 0.18 -0.04 2.34 3.10 2dl5A17 LEU 30 H 0.25 0.38 0.11 -0.55 8.37 8.56 2dl5A17 LEU 30 HA 0.05 0.22 0.85 -0.75 4.35 4.71 2dl5A17 LEU 30 HB2 0.06 -0.16 -0.18 -0.04 1.64 1.32 2dl5A17 LEU 30 HB3 0.12 -0.00 -0.13 -0.04 1.64 1.59 2dl5A17 LEU 30 HG 0.03 0.04 -0.07 -0.04 1.64 1.60 2dl5A17 LEU 30 HD13 0.05 -0.01 -0.32 -0.04 0.93 0.60 2dl5A17 LEU 30 HD23 0.00 0.01 -0.45 -0.04 0.89 0.41 2dl5A17 THR 31 H 0.03 0.19 0.06 -0.55 8.28 8.02 2dl5A17 THR 31 HA -0.02 -0.01 0.70 -0.75 4.39 4.30 2dl5A17 THR 31 HB 0.00 0.00 0.15 -0.04 4.32 4.44 2dl5A17 THR 31 HG23 -0.04 0.03 0.03 -0.04 1.22 1.20 2dl5A17 ILE 32 H 0.09 0.42 0.40 -0.55 8.25 8.61 2dl5A17 ILE 32 HA 0.06 0.19 0.86 -0.75 4.18 4.54 2dl5A17 ILE 32 HB 0.10 -0.03 0.02 -0.04 1.89 1.93 2dl5A17 ILE 32 HG12 0.32 0.10 0.15 -0.04 1.49 2.02 2dl5A17 ILE 32 HG13 0.19 -0.14 -0.28 -0.04 1.21 0.93 2dl5A17 ILE 32 HG23 0.13 0.01 -0.25 -0.04 0.93 0.79 2dl5A17 ILE 32 HD13 0.20 0.05 -0.09 -0.04 0.88 1.00 2dl5A17 GLU 33 H 0.05 0.26 0.07 -0.55 8.60 8.44 2dl5A17 GLU 33 HA 0.03 -0.07 0.64 -0.75 4.29 4.14 2dl5A17 GLU 33 HB2 0.03 -0.02 -0.14 -0.04 2.09 1.93 2dl5A17 GLU 33 HB3 0.03 0.14 -0.09 -0.04 1.99 2.03 2dl5A17 GLU 33 HG2 0.02 -0.07 0.09 -0.04 2.34 2.34 2dl5A17 GLU 33 HG3 0.02 0.05 -0.32 -0.04 2.34 2.04 2dl5A17 GLU 34 H -0.04 0.01 -0.01 -0.55 8.60 8.02 2dl5A17 GLU 34 HA -0.17 0.11 0.01 -0.75 4.29 3.49 2dl5A17 GLU 34 HB2 -0.19 -0.12 0.06 -0.04 2.09 1.80 2dl5A17 GLU 34 HB3 -0.26 0.00 -0.02 -0.04 1.99 1.68 2dl5A17 GLU 34 HG2 -1.52 -0.02 -0.01 -0.04 2.34 0.74 2dl5A17 GLU 34 HG3 -0.38 0.09 0.06 -0.04 2.34 2.07 2dl5A17 HIS 35 H -0.26 0.57 0.30 -0.55 8.41 8.47 2dl5A17 HIS 35 HA 0.02 -0.02 0.34 -0.75 4.63 4.21 2dl5A17 HIS 35 HB2 0.00 0.17 0.31 -0.04 3.26 3.71 2dl5A17 HIS 35 HB3 0.01 -0.05 0.17 -0.04 3.20 3.28 2dl5A17 HIS 35 HD2 -0.01 0.08 -0.21 -0.04 6.97 6.78 2dl5A17 HIS 35 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.69 2dl5A17 GLU 36 H 0.03 0.13 0.05 -0.55 8.60 8.27 2dl5A17 GLU 36 HA 0.05 0.16 0.93 -0.75 4.29 4.68 2dl5A17 GLU 36 HB2 0.05 0.17 -0.08 -0.04 2.09 2.18 2dl5A17 GLU 36 HB3 0.04 -0.09 0.13 -0.04 1.99 2.03 2dl5A17 GLU 36 HG2 0.04 -0.10 -0.04 -0.04 2.34 2.20 2dl5A17 GLU 36 HG3 0.03 0.05 -0.41 -0.04 2.34 1.98 2dl5A17 VAL 37 H 0.03 0.19 0.10 -0.55 8.24 8.02 2dl5A17 VAL 37 HA 0.02 0.18 0.75 -0.75 4.13 4.32 2dl5A17 VAL 37 HB 0.01 -0.04 0.16 -0.04 2.12 2.21 2dl5A17 VAL 37 HG13 -0.00 0.05 -0.06 -0.04 0.97 0.92 2dl5A17 VAL 37 HG23 0.02 -0.02 -0.00 -0.04 0.95 0.91 2dl5A17 LEU 38 H 0.00 0.33 0.25 -0.55 8.37 8.40 2dl5A17 LEU 38 HA -0.00 0.28 0.88 -0.75 4.35 4.75 2dl5A17 LEU 38 HB2 0.01 -0.06 -0.09 -0.04 1.64 1.46 2dl5A17 LEU 38 HB3 0.00 -0.10 -0.07 -0.04 1.64 1.43 2dl5A17 LEU 38 HG 0.03 0.08 -0.46 -0.04 1.64 1.25 2dl5A17 LEU 38 HD13 0.06 -0.02 -0.18 -0.04 0.93 0.75 2dl5A17 LEU 38 HD23 0.03 0.02 -0.29 -0.04 0.89 0.60 2dl5A17 GLU 39 H -0.03 0.23 0.14 -0.55 8.60 8.39 2dl5A17 GLU 39 HA -0.07 0.21 0.85 -0.75 4.29 4.53 2dl5A17 GLU 39 HB2 -0.03 0.06 -0.16 -0.04 2.09 1.92 2dl5A17 GLU 39 HB3 -0.03 -0.01 0.15 -0.04 1.99 2.05 2dl5A17 GLU 39 HG2 -0.04 -0.03 -0.28 -0.04 2.34 1.96 2dl5A17 GLU 39 HG3 -0.04 -0.01 -0.21 -0.04 2.34 2.04 2dl5A17 VAL 40 H -0.15 0.80 0.22 -0.55 8.24 8.56 2dl5A17 VAL 40 HA -0.14 0.11 0.64 -0.75 4.13 3.99 2dl5A17 VAL 40 HB -0.27 -0.02 0.21 -0.04 2.12 1.99 2dl5A17 VAL 40 HG13 -0.38 -0.02 -0.16 -0.04 0.97 0.37 2dl5A17 VAL 40 HG23 -0.15 0.00 -0.08 -0.04 0.95 0.68 2dl5A17 ILE 41 H -0.14 0.44 0.52 -0.55 8.25 8.52 2dl5A17 ILE 41 HA -0.11 0.11 0.82 -0.75 4.18 4.24 2dl5A17 ILE 41 HB -0.03 0.00 0.04 -0.04 1.89 1.86 2dl5A17 ILE 41 HG12 -0.06 0.09 0.15 -0.04 1.49 1.62 2dl5A17 ILE 41 HG13 -0.05 -0.03 -0.01 -0.04 1.21 1.07 2dl5A17 ILE 41 HG23 -0.04 0.01 -0.04 -0.04 0.93 0.82 2dl5A17 ILE 41 HD13 -0.03 -0.00 -0.06 -0.04 0.88 0.75 2dl5A17 GLU 42 H -0.17 0.35 0.34 -0.55 8.60 8.58 2dl5A17 GLU 42 HA -0.07 0.27 0.88 -0.75 4.29 4.62 2dl5A17 GLU 42 HB2 -0.00 -0.02 0.07 -0.04 2.09 2.10 2dl5A17 GLU 42 HB3 0.05 -0.02 0.08 -0.04 1.99 2.05 2dl5A17 GLU 42 HG2 0.00 0.04 -0.23 -0.04 2.34 2.11 2dl5A17 GLU 42 HG3 0.03 0.01 -0.03 -0.04 2.34 2.32 2dl5A17 ASP 43 H 0.08 0.26 0.11 -0.55 8.40 8.30 2dl5A17 ASP 43 HA 0.09 0.11 0.82 -0.75 4.63 4.89 2dl5A17 ASP 43 HB2 0.13 0.08 0.22 -0.04 2.71 3.09 2dl5A17 ASP 43 HB3 0.27 0.01 0.06 -0.04 2.70 3.00 2dl5A17 GLY 44 H 0.11 0.01 -0.55 -0.55 8.43 7.45 2dl5A17 GLY 44 HA2 0.34 0.06 0.14 -0.51 4.01 4.04 2dl5A17 GLY 44 HA3 0.15 -0.09 0.11 -0.51 4.01 3.67 2dl5A17 ASP 45 H -0.30 -0.11 0.14 -0.55 8.40 7.58 2dl5A17 ASP 45 HA -0.06 0.29 0.90 -0.75 4.63 5.00 2dl5A17 ASP 45 HB2 -0.14 0.03 0.09 -0.04 2.71 2.65 2dl5A17 ASP 45 HB3 -0.16 0.02 -0.09 -0.04 2.70 2.43 2dl5A17 MET 46 H -0.14 -0.19 0.10 -0.55 8.47 7.69 2dl5A17 MET 46 HA -0.09 0.24 0.71 -0.75 4.52 4.63 2dl5A17 MET 46 HB2 0.11 -0.12 0.04 -0.04 2.15 2.14 2dl5A17 MET 46 HB3 -0.06 -0.02 0.16 -0.04 2.03 2.07 2dl5A17 MET 46 HG2 -0.45 -0.13 0.02 -0.04 2.63 2.03 2dl5A17 MET 46 HG3 -0.92 0.04 -0.03 -0.04 2.56 1.61 2dl5A17 MET 46 HE3 -0.44 0.01 -0.03 -0.04 2.10 1.59 2dl5A17 GLU 47 H 0.05 0.10 0.17 -0.55 8.60 8.38 2dl5A17 GLU 47 HA 0.04 0.32 0.86 -0.75 4.29 4.76 2dl5A17 GLU 47 HB2 0.03 -0.03 0.06 -0.04 2.09 2.10 2dl5A17 GLU 47 HB3 0.01 0.05 0.14 -0.04 1.99 2.16 2dl5A17 GLU 47 HG2 0.00 0.08 -0.03 -0.04 2.34 2.35 2dl5A17 GLU 47 HG3 -0.00 -0.08 -0.13 -0.04 2.34 2.09 2dl5A17 ASP 48 H 0.24 -0.07 0.02 -0.55 8.40 8.04 2dl5A17 ASP 48 HA -0.02 0.29 0.85 -0.75 4.63 4.99 2dl5A17 ASP 48 HB2 0.19 -0.03 0.05 -0.04 2.71 2.88 2dl5A17 ASP 48 HB3 -0.12 -0.03 0.21 -0.04 2.70 2.72 2dl5A17 TRP 49 H 0.25 0.18 -0.17 -0.55 7.97 7.69 2dl5A17 TRP 49 HA -0.06 0.13 0.94 -0.75 4.62 4.88 2dl5A17 TRP 49 HB2 -0.08 -0.14 -0.06 -0.04 3.23 2.92 2dl5A17 TRP 49 HB3 -0.00 0.02 -0.00 -0.04 3.23 3.20 2dl5A17 TRP 49 HD1 -0.10 -0.32 -0.37 -0.04 7.22 6.40 2dl5A17 TRP 49 HE1 -0.12 0.04 -0.08 -0.04 10.20 10.00 2dl5A17 TRP 49 HE3 0.03 -0.07 -0.71 -0.04 7.59 6.81 2dl5A17 TRP 49 HZ2 -0.15 0.03 -0.03 -0.04 7.44 7.24 2dl5A17 TRP 49 HZ3 0.06 0.16 0.02 -0.04 7.13 7.32 2dl5A17 TRP 49 HH2 -0.13 0.01 -0.01 -0.04 7.19 7.02 2dl5A17 VAL 50 H 0.30 0.55 0.34 -0.55 8.24 8.88 2dl5A17 VAL 50 HA 0.17 0.10 0.46 -0.75 4.13 4.10 2dl5A17 VAL 50 HB 0.12 0.11 0.08 -0.04 2.12 2.39 2dl5A17 VAL 50 HG13 0.16 -0.02 -0.34 -0.04 0.97 0.73 2dl5A17 VAL 50 HG23 0.17 0.02 -0.18 -0.04 0.95 0.92 2dl5A17 LYS 51 H 0.08 0.50 0.20 -0.55 8.42 8.64 2dl5A17 LYS 51 HA 0.11 0.51 1.12 -0.75 4.32 5.30 2dl5A17 LYS 51 HB2 0.16 -0.20 0.03 -0.04 1.87 1.82 2dl5A17 LYS 51 HB3 0.01 -0.12 0.22 -0.04 1.79 1.85 2dl5A17 LYS 51 HG2 -0.06 0.06 -0.12 -0.04 1.46 1.30 2dl5A17 LYS 51 HG3 -0.14 0.05 -0.11 -0.04 1.46 1.22 2dl5A17 LYS 51 HD2 0.09 -0.07 -0.06 -0.04 1.69 1.61 2dl5A17 LYS 51 HD3 -0.02 0.01 -0.07 -0.04 1.68 1.57 2dl5A17 LYS 51 HE2 -0.36 -0.02 -0.11 -0.04 2.99 2.46 2dl5A17 LYS 51 HE3 -0.01 -0.00 -0.07 -0.04 2.99 2.87 2dl5A17 ALA 52 H 0.04 0.38 0.26 -0.55 8.40 8.53 2dl5A17 ALA 52 HA -0.04 0.28 1.03 -0.75 4.34 4.86 2dl5A17 ALA 52 HB3 0.01 -0.03 -0.18 -0.04 1.41 1.16 2dl5A17 ARG 53 H -0.03 0.39 0.27 -0.55 8.46 8.54 2dl5A17 ARG 53 HA -0.01 0.25 0.91 -0.75 4.34 4.73 2dl5A17 ARG 53 HB2 -0.02 -0.05 -0.09 -0.04 1.90 1.70 2dl5A17 ARG 53 HB3 -0.02 0.01 0.06 -0.04 1.80 1.81 2dl5A17 ARG 53 HG2 -0.01 0.05 -0.32 -0.04 1.67 1.35 2dl5A17 ARG 53 HG3 -0.02 0.04 -0.46 -0.04 1.67 1.18 2dl5A17 ARG 53 HD2 -0.01 -0.04 -0.05 -0.04 3.22 3.07 2dl5A17 ARG 53 HD3 -0.01 0.01 0.01 -0.04 3.22 3.20 2dl5A17 ASN 54 H 0.00 0.54 0.08 -0.55 8.53 8.60 2dl5A17 ASN 54 HA 0.01 0.20 0.61 -0.75 4.76 4.82 2dl5A17 ASN 54 HB2 0.01 -0.16 0.19 -0.04 2.88 2.88 2dl5A17 ASN 54 HB3 0.02 0.08 0.07 -0.04 2.79 2.91 2dl5A17 ASN 54 HD21 0.02 0.08 0.03 -0.04 7.03 7.12 2dl5A17 ASN 54 HD22 0.01 -0.04 0.05 -0.04 7.74 7.72 2dl5A17 LYS 55 H 0.01 0.18 0.17 -0.55 8.42 8.23 2dl5A17 LYS 55 HA 0.00 0.16 0.41 -0.75 4.32 4.14 2dl5A17 LYS 55 HB2 0.00 0.05 0.04 -0.04 1.87 1.92 2dl5A17 LYS 55 HB3 0.01 0.07 0.15 -0.04 1.79 1.97 2dl5A17 LYS 55 HG2 0.01 -0.17 0.20 -0.04 1.46 1.46 2dl5A17 LYS 55 HG3 0.01 0.05 0.00 -0.04 1.46 1.48 2dl5A17 LYS 55 HD2 0.01 0.04 0.05 -0.04 1.69 1.75 2dl5A17 LYS 55 HD3 0.01 0.02 0.09 -0.04 1.68 1.76 2dl5A17 LYS 55 HE2 0.01 -0.04 0.04 -0.04 2.99 2.96 2dl5A17 LYS 55 HE3 0.01 0.02 0.02 -0.04 2.99 2.99 2dl5A17 VAL 56 H 0.00 0.04 -0.06 -0.55 8.24 7.68 2dl5A17 VAL 56 HA 0.00 0.11 0.36 -0.75 4.13 3.85 2dl5A17 VAL 56 HB -0.00 0.06 0.03 -0.04 2.12 2.17 2dl5A17 VAL 56 HG13 0.00 0.01 0.05 -0.04 0.97 1.00 2dl5A17 VAL 56 HG23 0.00 -0.04 0.01 -0.04 0.95 0.88 2dl5A17 GLY 57 H -0.00 0.08 -0.82 -0.55 8.43 7.14 2dl5A17 GLY 57 HA2 -0.01 0.11 0.18 -0.51 4.01 3.79 2dl5A17 GLY 57 HA3 -0.01 0.21 0.78 -0.51 4.01 4.48 2dl5A17 GLN 58 H -0.00 -0.04 -0.22 -0.55 8.47 7.66 2dl5A17 GLN 58 HA -0.02 0.13 0.51 -0.75 4.36 4.23 2dl5A17 GLN 58 HB2 -0.00 -0.11 0.10 -0.04 2.15 2.11 2dl5A17 GLN 58 HB3 -0.01 0.04 -0.05 -0.04 2.02 1.96 2dl5A17 GLN 58 HG2 -0.01 0.07 -0.01 -0.04 2.40 2.41 2dl5A17 GLN 58 HG3 -0.01 0.01 -0.08 -0.04 2.39 2.27 2dl5A17 GLN 58 HE21 -0.01 0.03 -0.02 -0.04 6.97 6.93 2dl5A17 GLN 58 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.63 2dl5A17 VAL 59 H -0.03 0.24 0.24 -0.55 8.24 8.14 2dl5A17 VAL 59 HA -0.02 0.28 1.18 -0.75 4.13 4.81 2dl5A17 VAL 59 HB -0.03 -0.07 -0.15 -0.04 2.12 1.82 2dl5A17 VAL 59 HG13 -0.04 0.04 0.09 -0.04 0.97 1.01 2dl5A17 VAL 59 HG23 -0.06 -0.00 -0.22 -0.04 0.95 0.62 2dl5A17 GLY 60 H -0.03 0.29 0.20 -0.55 8.43 8.35 2dl5A17 GLY 60 HA2 -0.32 0.22 0.69 -0.51 4.01 4.10 2dl5A17 GLY 60 HA3 -0.09 0.04 0.06 -0.51 4.01 3.52 2dl5A17 TYR 61 H -0.03 0.33 0.31 -0.55 8.29 8.35 2dl5A17 TYR 61 HA 0.18 0.31 0.99 -0.75 4.56 5.28 2dl5A17 TYR 61 HB2 -0.01 -0.03 0.11 -0.04 3.06 3.08 2dl5A17 TYR 61 HB3 0.09 -0.07 0.00 -0.04 2.98 2.96 2dl5A17 TYR 61 HD2 -0.01 -0.01 -0.14 -0.04 7.15 6.95 2dl5A17 TYR 61 HE2 -0.02 0.00 -0.08 -0.04 6.85 6.71 2dl5A17 VAL 62 H 0.41 0.62 0.41 -0.55 8.24 9.12 2dl5A17 VAL 62 HA 0.35 0.19 0.92 -0.75 4.13 4.83 2dl5A17 VAL 62 HB 0.05 0.09 0.03 -0.04 2.12 2.26 2dl5A17 VAL 62 HG13 0.24 0.02 -0.18 -0.04 0.97 1.01 2dl5A17 VAL 62 HG23 0.11 0.03 -0.11 -0.04 0.95 0.94 2dl5A17 PRO 63 HA -1.36 0.20 0.66 -0.51 4.44 3.44 2dl5A17 PRO 63 HB2 -1.15 -0.04 0.02 -0.04 2.28 1.06 2dl5A17 PRO 63 HB3 -1.85 0.06 0.12 -0.04 2.02 0.31 2dl5A17 PRO 63 HG2 -0.95 0.03 0.12 -0.04 2.03 1.19 2dl5A17 PRO 63 HG3 -1.74 0.09 0.07 -0.04 2.03 0.41 2dl5A17 PRO 63 HD2 -0.44 0.14 0.23 -0.04 3.68 3.57 2dl5A17 PRO 63 HD3 -1.46 0.14 0.19 -0.04 3.65 2.47 2dl5A17 GLU 64 H -0.38 0.41 0.21 -0.55 8.60 8.29 2dl5A17 GLU 64 HA -0.07 0.05 0.35 -0.75 4.29 3.87 2dl5A17 GLU 64 HB2 -0.13 0.02 -0.12 -0.04 2.09 1.82 2dl5A17 GLU 64 HB3 -0.22 0.01 0.01 -0.04 1.99 1.74 2dl5A17 GLU 64 HG2 -0.54 -0.05 -0.08 -0.04 2.34 1.63 2dl5A17 GLU 64 HG3 -0.52 0.04 -0.11 -0.04 2.34 1.70 2dl5A17 LYS 65 H -0.28 0.13 -0.04 -0.55 8.42 7.68 2dl5A17 LYS 65 HA -0.15 0.10 0.31 -0.75 4.32 3.83 2dl5A17 LYS 65 HB2 -0.11 0.05 0.06 -0.04 1.87 1.83 2dl5A17 LYS 65 HB3 -0.17 -0.00 0.11 -0.04 1.79 1.69 2dl5A17 LYS 65 HG2 -0.24 0.03 -0.21 -0.04 1.46 1.00 2dl5A17 LYS 65 HG3 -0.17 0.03 -0.06 -0.04 1.46 1.22 2dl5A17 LYS 65 HD2 -0.30 0.04 0.09 -0.04 1.69 1.48 2dl5A17 LYS 65 HD3 -0.58 -0.19 0.03 -0.04 1.68 0.91 2dl5A17 LYS 65 HE2 -0.58 0.01 0.06 -0.04 2.99 2.43 2dl5A17 LYS 65 HE3 -0.79 0.00 0.01 -0.04 2.99 2.17 2dl5A17 TYR 66 H -0.11 0.03 -1.08 -0.55 8.29 6.58 2dl5A17 TYR 66 HA -0.25 0.08 0.62 -0.75 4.56 4.27 2dl5A17 TYR 66 HB2 -0.22 0.23 0.08 -0.04 3.06 3.10 2dl5A17 TYR 66 HB3 -0.05 0.02 -0.01 -0.04 2.98 2.91 2dl5A17 TYR 66 HD2 -0.16 -0.01 -0.30 -0.04 7.15 6.63 2dl5A17 TYR 66 HE2 -0.06 -0.01 -0.05 -0.04 6.85 6.69 2dl5A17 LEU 67 H 0.02 0.26 0.04 -0.55 8.37 8.15 2dl5A17 LEU 67 HA 0.09 -0.02 0.54 -0.75 4.35 4.21 2dl5A17 LEU 67 HB2 0.25 0.04 -0.02 -0.04 1.64 1.87 2dl5A17 LEU 67 HB3 0.19 -0.14 -0.10 -0.04 1.64 1.56 2dl5A17 LEU 67 HG 0.06 0.17 -0.05 -0.04 1.64 1.78 2dl5A17 LEU 67 HD13 0.17 -0.02 -0.23 -0.04 0.93 0.81 2dl5A17 LEU 67 HD23 0.09 -0.02 -0.18 -0.04 0.89 0.74 2dl5A17 GLN 68 H 0.12 0.06 0.04 -0.55 8.47 8.14 2dl5A17 GLN 68 HA 0.10 0.22 0.96 -0.75 4.36 4.88 2dl5A17 GLN 68 HB2 0.05 0.04 0.06 -0.04 2.15 2.26 2dl5A17 GLN 68 HB3 0.07 -0.10 0.30 -0.04 2.02 2.25 2dl5A17 GLN 68 HG2 0.05 -0.05 0.03 -0.04 2.40 2.39 2dl5A17 GLN 68 HG3 0.07 0.14 -0.06 -0.04 2.39 2.49 2dl5A17 GLN 68 HE21 0.03 -0.03 0.01 -0.04 6.97 6.94 2dl5A17 GLN 68 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 2dl5A17 PHE 69 H 0.35 0.19 -0.05 -0.55 8.34 8.27 2dl5A17 PHE 69 HA 0.03 0.06 0.33 -0.75 4.62 4.29 2dl5A17 PHE 69 HB2 0.01 -0.02 -0.02 -0.04 3.15 3.08 2dl5A17 PHE 69 HB3 0.03 0.11 -0.11 -0.04 3.06 3.05 2dl5A17 PHE 69 HD2 0.04 -0.06 -0.18 -0.04 7.28 7.04 2dl5A17 PHE 69 HE2 0.13 -0.03 -0.13 -0.04 7.38 7.31 2dl5A17 PHE 69 HZ 0.07 -0.03 -0.12 -0.04 7.32 7.20 2dl5A17 PRO 70 HA 0.05 0.07 0.45 -0.51 4.44 4.49 2dl5A17 PRO 70 HB2 0.02 0.01 0.07 -0.04 2.28 2.34 2dl5A17 PRO 70 HB3 0.01 0.07 0.14 -0.04 2.02 2.19 2dl5A17 PRO 70 HG2 0.02 -0.01 0.13 -0.04 2.03 2.13 2dl5A17 PRO 70 HG3 -0.04 0.02 0.11 -0.04 2.03 2.08 2dl5A17 PRO 70 HD2 -0.04 -0.01 0.08 -0.04 3.68 3.66 2dl5A17 PRO 70 HD3 -0.11 0.38 0.10 -0.04 3.65 3.98 2dl5A17 THR 71 H 0.05 0.24 0.25 -0.55 8.28 8.27 2dl5A17 THR 71 HA 0.05 0.14 0.82 -0.75 4.39 4.64 2dl5A17 THR 71 HB 0.05 0.03 -0.05 -0.04 4.32 4.30 2dl5A17 THR 71 HG23 0.03 -0.01 0.07 -0.04 1.22 1.26 2dl5A17 SER 72 H 0.02 0.23 0.06 -0.55 8.46 8.22 2dl5A17 SER 72 HA 0.01 0.06 0.59 -0.75 4.49 4.40 2dl5A17 SER 72 HB2 0.02 0.11 -0.10 -0.04 3.95 3.93 2dl5A17 SER 72 HB3 0.01 -0.01 -0.09 -0.04 3.93 3.81 2dl5A17 SER 73 H 0.01 0.19 0.14 -0.55 8.46 8.25 2dl5A17 SER 73 HA 0.01 0.21 0.95 -0.75 4.49 4.89 2dl5A17 SER 73 HB2 0.00 0.01 0.04 -0.04 3.95 3.96 2dl5A17 SER 73 HB3 0.00 -0.01 0.06 -0.04 3.93 3.95 2dl5A17 GLY 74 H 0.00 0.13 0.01 -0.55 8.43 8.03 2dl5A17 GLY 74 HA2 0.00 0.14 0.52 -0.51 4.01 4.17 2dl5A17 GLY 74 HA3 0.00 0.03 0.31 -0.51 4.01 3.85 2dl5A17 PRO 75 HA 0.00 0.06 0.45 -0.51 4.44 4.45 2dl5A17 PRO 75 HB2 0.00 0.03 0.10 -0.04 2.28 2.37 2dl5A17 PRO 75 HB3 0.00 0.02 0.10 -0.04 2.02 2.09 2dl5A17 PRO 75 HG2 0.00 0.05 0.12 -0.04 2.03 2.16 2dl5A17 PRO 75 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2dl5A17 PRO 75 HD2 0.00 0.16 0.01 -0.04 3.68 3.82 2dl5A17 PRO 75 HD3 0.00 0.02 0.03 -0.04 3.65 3.66 2dl5A17 SER 76 H 0.00 0.31 0.28 -0.55 8.46 8.50 2dl5A17 SER 76 HA 0.00 0.13 0.87 -0.75 4.49 4.73 2dl5A17 SER 76 HB2 0.00 0.02 -0.22 -0.04 3.95 3.71 2dl5A17 SER 76 HB3 0.00 0.02 0.06 -0.04 3.93 3.97 2dl5A17 SER 77 H 0.00 0.19 0.10 -0.55 8.46 8.20 2dl5A17 SER 77 HA 0.00 0.15 0.89 -0.75 4.49 4.78 2dl5A17 SER 77 HB2 -0.00 0.04 0.02 -0.04 3.95 3.97 2dl5A17 SER 77 HB3 -0.00 -0.01 -0.01 -0.04 3.93 3.87 2dl5A17 GLY 78 H 0.00 0.21 0.07 -0.55 8.43 8.16 2dl5A17 GLY 78 HA2 0.00 0.14 0.35 -0.51 4.01 4.00 2dl5A17 GLY 78 HA3 0.00 0.09 0.12 -0.51 4.01 3.71