============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 14 1.000 -11.802 1.879 0.592 -99.200 -91.000 PHE 16 1.000 -1.589 4.169 3.776 -99.200 -91.000 TYR 33 0.840 3.748 -4.835 -11.112 -99.200 -91.000 TYR 35 0.840 8.753 -4.657 -5.671 -99.200 -91.000 TRP 42 1.040 0.338 -3.405 8.181 -99.200 -91.000 TRP6 42 1.020 0.467 -1.122 7.601 -99.200 -91.000 TYR 43 0.840 -0.073 -7.963 0.843 -99.200 -91.000 HIS 47 0.900 1.933 4.919 -6.843 -99.200 -91.000 HIS 48 0.900 5.369 9.798 -8.856 -99.200 -91.000 PHE 54 1.000 1.259 -1.449 -0.685 -99.200 -91.000 TYR 58 0.840 -6.172 2.588 3.791 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dl3A14 GLY 1 HA2 0.00 -0.09 0.19 -0.51 4.01 3.60 2dl3A14 GLY 1 HA3 0.00 -0.02 0.10 -0.51 4.01 3.58 2dl3A14 SER 2 H 0.01 0.10 -0.00 -0.55 8.46 8.02 2dl3A14 SER 2 HA 0.01 0.17 0.58 -0.75 4.49 4.50 2dl3A14 SER 2 HB2 0.02 0.06 -0.05 -0.04 3.95 3.94 2dl3A14 SER 2 HB3 0.02 0.04 0.04 -0.04 3.93 3.99 2dl3A14 SER 3 H 0.01 0.41 0.06 -0.55 8.46 8.39 2dl3A14 SER 3 HA 0.01 -0.01 0.33 -0.75 4.49 4.07 2dl3A14 SER 3 HB2 0.01 -0.00 0.05 -0.04 3.95 3.96 2dl3A14 SER 3 HB3 0.01 0.02 0.07 -0.04 3.93 3.99 2dl3A14 GLY 4 H 0.01 0.22 0.20 -0.55 8.43 8.31 2dl3A14 GLY 4 HA2 0.01 -0.02 0.34 -0.51 4.01 3.83 2dl3A14 GLY 4 HA3 0.01 0.13 0.64 -0.51 4.01 4.29 2dl3A14 SER 5 H 0.02 0.24 -0.09 -0.55 8.46 8.08 2dl3A14 SER 5 HA -0.01 -0.05 0.53 -0.75 4.49 4.21 2dl3A14 SER 5 HB2 -0.03 -0.07 0.03 -0.04 3.95 3.84 2dl3A14 SER 5 HB3 0.01 0.12 -0.07 -0.04 3.93 3.95 2dl3A14 SER 6 H 0.00 0.08 0.12 -0.55 8.46 8.12 2dl3A14 SER 6 HA 0.05 0.03 0.39 -0.75 4.49 4.21 2dl3A14 SER 6 HB2 0.04 -0.02 0.17 -0.04 3.95 4.10 2dl3A14 SER 6 HB3 0.11 -0.11 0.14 -0.04 3.93 4.03 2dl3A14 GLY 7 H 0.02 -0.09 -0.15 -0.55 8.43 7.67 2dl3A14 GLY 7 HA2 0.02 0.43 0.56 -0.51 4.01 4.51 2dl3A14 GLY 7 HA3 -0.09 -0.16 0.01 -0.51 4.01 3.26 2dl3A14 ARG 8 H 0.01 0.14 0.19 -0.55 8.46 8.25 2dl3A14 ARG 8 HA 0.10 0.25 0.93 -0.75 4.34 4.87 2dl3A14 ARG 8 HB2 -0.07 -0.07 0.10 -0.04 1.90 1.82 2dl3A14 ARG 8 HB3 -0.04 0.05 0.04 -0.04 1.80 1.80 2dl3A14 ARG 8 HG2 0.02 0.05 -0.02 -0.04 1.67 1.67 2dl3A14 ARG 8 HG3 0.01 0.12 -0.27 -0.04 1.67 1.48 2dl3A14 ARG 8 HD2 -0.03 -0.02 -0.04 -0.04 3.22 3.08 2dl3A14 ARG 8 HD3 -0.04 -0.04 -0.02 -0.04 3.22 3.08 2dl3A14 PRO 9 HA -0.48 0.12 0.56 -0.51 4.44 4.14 2dl3A14 PRO 9 HB2 -0.13 0.01 0.05 -0.04 2.28 2.16 2dl3A14 PRO 9 HB3 -0.19 0.00 0.11 -0.04 2.02 1.91 2dl3A14 PRO 9 HG2 -0.05 0.13 0.23 -0.04 2.03 2.30 2dl3A14 PRO 9 HG3 -0.01 0.03 0.13 -0.04 2.03 2.14 2dl3A14 PRO 9 HD2 0.01 0.12 0.27 -0.04 3.68 4.03 2dl3A14 PRO 9 HD3 0.11 0.16 0.19 -0.04 3.65 4.06 2dl3A14 ALA 10 H -0.25 0.41 0.44 -0.55 8.40 8.46 2dl3A14 ALA 10 HA -0.10 0.12 0.81 -0.75 4.34 4.42 2dl3A14 ALA 10 HB3 -0.08 -0.00 -0.12 -0.04 1.41 1.17 2dl3A14 ARG 11 H -0.07 0.36 0.19 -0.55 8.46 8.38 2dl3A14 ARG 11 HA -0.11 0.36 0.96 -0.75 4.34 4.80 2dl3A14 ARG 11 HB2 -0.08 0.02 -0.13 -0.04 1.90 1.67 2dl3A14 ARG 11 HB3 -0.08 0.04 0.06 -0.04 1.80 1.79 2dl3A14 ARG 11 HG2 -0.09 0.03 -0.29 -0.04 1.67 1.27 2dl3A14 ARG 11 HG3 -0.08 -0.08 -0.09 -0.04 1.67 1.37 2dl3A14 ARG 11 HD2 -0.07 0.01 -0.10 -0.04 3.22 3.02 2dl3A14 ARG 11 HD3 -0.07 0.02 -0.08 -0.04 3.22 3.04 2dl3A14 ALA 12 H -0.11 0.27 0.26 -0.55 8.40 8.27 2dl3A14 ALA 12 HA -0.03 0.12 0.69 -0.75 4.34 4.36 2dl3A14 ALA 12 HB3 -0.07 0.08 0.11 -0.04 1.41 1.49 2dl3A14 LYS 13 H -0.02 0.39 0.43 -0.55 8.42 8.66 2dl3A14 LYS 13 HA -0.29 -0.02 0.34 -0.75 4.32 3.61 2dl3A14 LYS 13 HB2 0.02 0.10 -0.07 -0.04 1.87 1.88 2dl3A14 LYS 13 HB3 -0.72 -0.05 -0.02 -0.04 1.79 0.95 2dl3A14 LYS 13 HG2 -0.15 -0.05 -0.07 -0.04 1.46 1.15 2dl3A14 LYS 13 HG3 -0.05 -0.00 -0.25 -0.04 1.46 1.12 2dl3A14 LYS 13 HD2 0.00 -0.01 -0.13 -0.04 1.69 1.50 2dl3A14 LYS 13 HD3 0.10 0.12 -0.15 -0.04 1.68 1.71 2dl3A14 LYS 13 HE2 -0.06 -0.02 -0.04 -0.04 2.99 2.83 2dl3A14 LYS 13 HE3 -0.07 -0.04 -0.04 -0.04 2.99 2.80 2dl3A14 PHE 14 H 0.12 0.39 -0.12 -0.55 8.34 8.17 2dl3A14 PHE 14 HA -0.03 0.17 0.79 -0.75 4.62 4.79 2dl3A14 PHE 14 HB2 -0.26 0.01 -0.08 -0.04 3.15 2.78 2dl3A14 PHE 14 HB3 -0.08 -0.06 0.11 -0.04 3.06 2.99 2dl3A14 PHE 14 HD2 -0.16 -0.00 -0.01 -0.04 7.28 7.06 2dl3A14 PHE 14 HE2 -0.10 0.03 -0.03 -0.04 7.38 7.24 2dl3A14 PHE 14 HZ -0.08 -0.02 -0.03 -0.04 7.32 7.14 2dl3A14 ASP 15 H 0.22 0.15 0.12 -0.55 8.40 8.34 2dl3A14 ASP 15 HA 0.14 0.03 0.56 -0.75 4.63 4.60 2dl3A14 ASP 15 HB2 0.08 0.11 0.05 -0.04 2.71 2.92 2dl3A14 ASP 15 HB3 0.07 -0.10 0.15 -0.04 2.70 2.79 2dl3A14 PHE 16 H 0.22 0.59 0.14 -0.55 8.34 8.73 2dl3A14 PHE 16 HA 0.06 0.15 0.93 -0.75 4.62 5.01 2dl3A14 PHE 16 HB2 0.01 0.03 -0.13 -0.04 3.15 3.02 2dl3A14 PHE 16 HB3 -0.06 -0.06 0.09 -0.04 3.06 2.99 2dl3A14 PHE 16 HD2 -0.89 0.05 -0.11 -0.04 7.28 6.29 2dl3A14 PHE 16 HE2 -0.20 -0.03 -0.09 -0.04 7.38 7.02 2dl3A14 PHE 16 HZ 0.11 -0.05 -0.03 -0.04 7.32 7.32 2dl3A14 LYS 17 H -0.73 0.20 0.07 -0.55 8.42 7.41 2dl3A14 LYS 17 HA -0.12 0.16 0.96 -0.75 4.32 4.57 2dl3A14 LYS 17 HB2 -0.21 -0.02 0.11 -0.04 1.87 1.71 2dl3A14 LYS 17 HB3 -0.12 0.06 -0.07 -0.04 1.79 1.62 2dl3A14 LYS 17 HG2 -0.04 0.04 -0.06 -0.04 1.46 1.35 2dl3A14 LYS 17 HG3 -0.05 0.00 -0.39 -0.04 1.46 0.98 2dl3A14 LYS 17 HD2 -0.04 0.00 -0.08 -0.04 1.69 1.54 2dl3A14 LYS 17 HD3 -0.05 0.00 -0.04 -0.04 1.68 1.55 2dl3A14 LYS 17 HE2 0.00 -0.00 -0.08 -0.04 2.99 2.87 2dl3A14 LYS 17 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2dl3A14 ALA 18 H -0.03 0.15 -0.04 -0.55 8.40 7.94 2dl3A14 ALA 18 HA -0.00 -0.03 0.35 -0.75 4.34 3.90 2dl3A14 ALA 18 HB3 0.17 0.05 -0.38 -0.04 1.41 1.21 2dl3A14 GLN 19 H -0.01 0.10 0.20 -0.55 8.47 8.21 2dl3A14 GLN 19 HA -0.02 0.12 0.47 -0.75 4.36 4.18 2dl3A14 GLN 19 HB2 0.01 -0.06 0.15 -0.04 2.15 2.21 2dl3A14 GLN 19 HB3 0.00 -0.01 0.00 -0.04 2.02 1.98 2dl3A14 GLN 19 HG2 -0.07 0.10 0.04 -0.04 2.40 2.43 2dl3A14 GLN 19 HG3 -0.02 -0.02 0.04 -0.04 2.39 2.35 2dl3A14 GLN 19 HE21 -0.05 0.01 -0.01 -0.04 6.97 6.88 2dl3A14 GLN 19 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 2dl3A14 THR 20 H 0.05 0.04 -0.00 -0.55 8.28 7.82 2dl3A14 THR 20 HA 0.03 0.26 0.85 -0.75 4.39 4.77 2dl3A14 THR 20 HB 0.02 -0.06 0.11 -0.04 4.32 4.35 2dl3A14 THR 20 HG23 0.01 0.04 -0.15 -0.04 1.22 1.08 2dl3A14 LEU 21 H 0.03 0.14 0.13 -0.55 8.37 8.13 2dl3A14 LEU 21 HA 0.06 0.16 0.35 -0.75 4.35 4.17 2dl3A14 LEU 21 HB2 0.03 0.02 0.14 -0.04 1.64 1.79 2dl3A14 LEU 21 HB3 0.03 -0.10 0.14 -0.04 1.64 1.66 2dl3A14 LEU 21 HG 0.04 0.07 -0.23 -0.04 1.64 1.48 2dl3A14 LEU 21 HD13 0.05 0.01 0.04 -0.04 0.93 0.99 2dl3A14 LEU 21 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 2dl3A14 LYS 22 H 0.03 -0.01 -0.19 -0.55 8.42 7.69 2dl3A14 LYS 22 HA 0.03 0.04 0.33 -0.75 4.32 3.96 2dl3A14 LYS 22 HB2 0.00 -0.08 0.01 -0.04 1.87 1.76 2dl3A14 LYS 22 HB3 -0.03 0.01 -0.06 -0.04 1.79 1.67 2dl3A14 LYS 22 HG2 -0.01 -0.01 0.05 -0.04 1.46 1.45 2dl3A14 LYS 22 HG3 -0.03 -0.00 0.01 -0.04 1.46 1.40 2dl3A14 LYS 22 HD2 -0.03 0.02 0.04 -0.04 1.69 1.69 2dl3A14 LYS 22 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 2dl3A14 LYS 22 HE2 -0.10 -0.01 -0.04 -0.04 2.99 2.80 2dl3A14 LYS 22 HE3 -0.09 0.01 -0.02 -0.04 2.99 2.84 2dl3A14 GLU 23 H 0.09 0.19 -0.48 -0.55 8.60 7.86 2dl3A14 GLU 23 HA 0.21 0.11 0.93 -0.75 4.29 4.78 2dl3A14 GLU 23 HB2 0.19 -0.13 0.11 -0.04 2.09 2.22 2dl3A14 GLU 23 HB3 0.47 0.04 -0.01 -0.04 1.99 2.45 2dl3A14 GLU 23 HG2 0.40 0.08 -0.03 -0.04 2.34 2.75 2dl3A14 GLU 23 HG3 0.10 -0.08 -0.13 -0.04 2.34 2.18 2dl3A14 LEU 24 H 0.33 0.65 0.29 -0.55 8.37 9.09 2dl3A14 LEU 24 HA 0.19 0.26 0.86 -0.75 4.35 4.91 2dl3A14 LEU 24 HB2 0.24 -0.05 -0.19 -0.04 1.64 1.60 2dl3A14 LEU 24 HB3 0.34 -0.07 -0.15 -0.04 1.64 1.73 2dl3A14 LEU 24 HG 0.12 0.26 -0.26 -0.04 1.64 1.71 2dl3A14 LEU 24 HD13 0.19 -0.01 -0.11 -0.04 0.93 0.97 2dl3A14 LEU 24 HD23 0.08 -0.05 -0.29 -0.04 0.89 0.59 2dl3A14 PRO 25 HA 0.23 -0.06 0.36 -0.51 4.44 4.46 2dl3A14 PRO 25 HB2 0.08 0.07 -0.01 -0.04 2.28 2.38 2dl3A14 PRO 25 HB3 0.08 -0.09 0.15 -0.04 2.02 2.12 2dl3A14 PRO 25 HG2 0.16 0.03 0.04 -0.04 2.03 2.22 2dl3A14 PRO 25 HG3 0.11 0.06 0.05 -0.04 2.03 2.22 2dl3A14 PRO 25 HD2 0.16 0.10 0.18 -0.04 3.68 4.08 2dl3A14 PRO 25 HD3 0.14 0.24 0.16 -0.04 3.65 4.15 2dl3A14 LEU 26 H 0.15 0.67 0.34 -0.55 8.37 8.99 2dl3A14 LEU 26 HA -0.25 0.14 0.70 -0.75 4.35 4.19 2dl3A14 LEU 26 HB2 0.03 -0.06 -0.01 -0.04 1.64 1.56 2dl3A14 LEU 26 HB3 -0.20 -0.01 0.06 -0.04 1.64 1.45 2dl3A14 LEU 26 HG -0.16 0.10 -0.85 -0.04 1.64 0.69 2dl3A14 LEU 26 HD13 -0.55 -0.02 -0.19 -0.04 0.93 0.12 2dl3A14 LEU 26 HD23 -0.61 0.02 -0.15 -0.04 0.89 0.11 2dl3A14 GLN 27 H -0.14 0.20 0.15 -0.55 8.47 8.14 2dl3A14 GLN 27 HA 0.03 0.07 0.92 -0.75 4.36 4.63 2dl3A14 GLN 27 HB2 -0.02 -0.02 -0.07 -0.04 2.15 2.01 2dl3A14 GLN 27 HB3 -0.01 0.11 -0.12 -0.04 2.02 1.96 2dl3A14 GLN 27 HG2 0.02 -0.02 0.02 -0.04 2.40 2.38 2dl3A14 GLN 27 HG3 0.02 0.04 -0.32 -0.04 2.39 2.09 2dl3A14 GLN 27 HE21 0.03 -0.01 -0.15 -0.04 6.97 6.80 2dl3A14 GLN 27 HE22 0.00 0.00 -0.07 -0.04 7.69 7.59 2dl3A14 LYS 28 H 0.02 0.05 -0.05 -0.55 8.42 7.89 2dl3A14 LYS 28 HA -0.05 0.26 0.10 -0.75 4.32 3.87 2dl3A14 LYS 28 HB2 -0.01 -0.12 0.04 -0.04 1.87 1.74 2dl3A14 LYS 28 HB3 -0.03 -0.03 0.11 -0.04 1.79 1.80 2dl3A14 LYS 28 HG2 -0.09 -0.01 -0.16 -0.04 1.46 1.15 2dl3A14 LYS 28 HG3 -0.17 0.31 -0.05 -0.04 1.46 1.51 2dl3A14 LYS 28 HD2 -0.04 -0.06 0.02 -0.04 1.69 1.57 2dl3A14 LYS 28 HD3 -0.10 0.01 0.02 -0.04 1.68 1.56 2dl3A14 LYS 28 HE2 -0.14 0.15 0.13 -0.04 2.99 3.09 2dl3A14 LYS 28 HE3 0.00 -0.15 0.09 -0.04 2.99 2.90 2dl3A14 GLY 29 H -0.08 0.64 0.37 -0.55 8.43 8.82 2dl3A14 GLY 29 HA2 -0.08 -0.03 0.30 -0.51 4.01 3.69 2dl3A14 GLY 29 HA3 -0.06 0.12 0.72 -0.51 4.01 4.28 2dl3A14 ASP 30 H -0.09 0.06 0.30 -0.55 8.40 8.12 2dl3A14 ASP 30 HA -0.03 0.17 0.95 -0.75 4.63 4.97 2dl3A14 ASP 30 HB2 -0.20 -0.04 0.26 -0.04 2.71 2.69 2dl3A14 ASP 30 HB3 -0.31 0.04 -0.01 -0.04 2.70 2.38 2dl3A14 ILE 31 H -0.01 0.17 0.18 -0.55 8.25 8.04 2dl3A14 ILE 31 HA -0.13 0.40 0.88 -0.75 4.18 4.58 2dl3A14 ILE 31 HB -0.05 -0.04 0.22 -0.04 1.89 1.97 2dl3A14 ILE 31 HG12 -0.05 -0.00 0.03 -0.04 1.49 1.42 2dl3A14 ILE 31 HG13 -0.06 -0.00 0.03 -0.04 1.21 1.14 2dl3A14 ILE 31 HG23 -0.21 0.01 -0.04 -0.04 0.93 0.65 2dl3A14 ILE 31 HD13 -0.09 0.04 -0.09 -0.04 0.88 0.70 2dl3A14 VAL 32 H -0.18 0.53 0.39 -0.55 8.24 8.44 2dl3A14 VAL 32 HA -0.02 0.24 1.00 -0.75 4.13 4.60 2dl3A14 VAL 32 HB -0.06 -0.04 -0.02 -0.04 2.12 1.95 2dl3A14 VAL 32 HG13 -0.26 0.02 -0.36 -0.04 0.97 0.33 2dl3A14 VAL 32 HG23 -0.24 -0.00 -0.21 -0.04 0.95 0.46 2dl3A14 TYR 33 H 0.05 0.24 0.23 -0.55 8.29 8.26 2dl3A14 TYR 33 HA -0.13 0.47 0.95 -0.75 4.56 5.10 2dl3A14 TYR 33 HB2 -0.16 -0.02 0.16 -0.04 3.06 2.99 2dl3A14 TYR 33 HB3 -0.37 -0.04 -0.06 -0.04 2.98 2.46 2dl3A14 TYR 33 HD2 -0.05 -0.02 -0.31 -0.04 7.15 6.73 2dl3A14 TYR 33 HE2 -0.01 0.04 -0.13 -0.04 6.85 6.71 2dl3A14 ILE 34 H -0.06 0.71 0.26 -0.55 8.25 8.60 2dl3A14 ILE 34 HA -0.05 0.14 0.67 -0.75 4.18 4.19 2dl3A14 ILE 34 HB -0.18 0.02 0.16 -0.04 1.89 1.85 2dl3A14 ILE 34 HG12 -0.02 -0.08 -0.17 -0.04 1.49 1.18 2dl3A14 ILE 34 HG13 0.09 -0.04 -0.22 -0.04 1.21 1.00 2dl3A14 ILE 34 HG23 -0.11 -0.00 -0.06 -0.04 0.93 0.72 2dl3A14 ILE 34 HD13 -0.44 -0.00 -0.13 -0.04 0.88 0.27 2dl3A14 TYR 35 H -0.07 0.46 0.54 -0.55 8.29 8.66 2dl3A14 TYR 35 HA 0.05 0.10 0.49 -0.75 4.56 4.45 2dl3A14 TYR 35 HB2 0.05 -0.02 0.12 -0.04 3.06 3.17 2dl3A14 TYR 35 HB3 0.04 -0.01 -0.00 -0.04 2.98 2.96 2dl3A14 TYR 35 HD2 0.06 0.02 -0.06 -0.04 7.15 7.12 2dl3A14 TYR 35 HE2 0.05 -0.02 -0.23 -0.04 6.85 6.61 2dl3A14 LYS 36 H 0.19 0.24 0.22 -0.55 8.42 8.51 2dl3A14 LYS 36 HA 0.11 0.27 0.81 -0.75 4.32 4.75 2dl3A14 LYS 36 HB2 0.07 -0.02 0.09 -0.04 1.87 1.98 2dl3A14 LYS 36 HB3 0.10 0.03 -0.15 -0.04 1.79 1.74 2dl3A14 LYS 36 HG2 0.12 -0.04 -0.04 -0.04 1.46 1.46 2dl3A14 LYS 36 HG3 0.07 -0.04 -0.40 -0.04 1.46 1.05 2dl3A14 LYS 36 HD2 0.04 0.04 -0.08 -0.04 1.69 1.65 2dl3A14 LYS 36 HD3 0.05 -0.00 -0.09 -0.04 1.68 1.61 2dl3A14 LYS 36 HE2 0.04 -0.02 -0.13 -0.04 2.99 2.84 2dl3A14 LYS 36 HE3 0.02 0.02 -0.18 -0.04 2.99 2.81 2dl3A14 GLN 37 H 0.09 0.23 0.09 -0.55 8.47 8.33 2dl3A14 GLN 37 HA 0.23 0.07 1.05 -0.75 4.36 4.96 2dl3A14 GLN 37 HB2 0.29 0.03 -0.04 -0.04 2.15 2.39 2dl3A14 GLN 37 HB3 0.09 -0.01 0.11 -0.04 2.02 2.16 2dl3A14 GLN 37 HG2 -0.09 -0.06 -0.38 -0.04 2.40 1.83 2dl3A14 GLN 37 HG3 -0.32 0.10 0.08 -0.04 2.39 2.20 2dl3A14 GLN 37 HE21 0.06 -0.03 -0.04 -0.04 6.97 6.92 2dl3A14 GLN 37 HE22 0.16 0.00 -0.03 -0.04 7.69 7.78 2dl3A14 ILE 38 H 0.00 0.09 -0.10 -0.55 8.25 7.69 2dl3A14 ILE 38 HA -0.02 0.10 0.38 -0.75 4.18 3.89 2dl3A14 ILE 38 HB 0.04 -0.15 -0.10 -0.04 1.89 1.65 2dl3A14 ILE 38 HG12 0.00 -0.10 -0.32 -0.04 1.49 1.04 2dl3A14 ILE 38 HG13 -0.02 0.08 -0.13 -0.04 1.21 1.10 2dl3A14 ILE 38 HG23 -0.15 0.00 -0.16 -0.04 0.93 0.59 2dl3A14 ILE 38 HD13 -0.02 0.02 -0.12 -0.04 0.88 0.71 2dl3A14 ASP 39 H -0.01 0.22 -0.03 -0.55 8.40 8.02 2dl3A14 ASP 39 HA -0.01 0.27 0.67 -0.75 4.63 4.82 2dl3A14 ASP 39 HB2 0.32 -0.14 -0.05 -0.04 2.71 2.80 2dl3A14 ASP 39 HB3 0.08 -0.01 0.14 -0.04 2.70 2.87 2dl3A14 GLN 40 H 0.02 0.18 0.14 -0.55 8.47 8.27 2dl3A14 GLN 40 HA -0.07 0.16 0.43 -0.75 4.36 4.13 2dl3A14 GLN 40 HB2 0.01 -0.05 0.15 -0.04 2.15 2.21 2dl3A14 GLN 40 HB3 -0.02 0.05 0.02 -0.04 2.02 2.03 2dl3A14 GLN 40 HG2 -0.00 0.02 0.05 -0.04 2.40 2.43 2dl3A14 GLN 40 HG3 -0.01 0.05 0.07 -0.04 2.39 2.46 2dl3A14 GLN 40 HE21 0.00 0.04 0.04 -0.04 6.97 7.01 2dl3A14 GLN 40 HE22 0.01 0.01 0.05 -0.04 7.69 7.71 2dl3A14 ASN 41 H 0.03 0.02 -0.24 -0.55 8.53 7.80 2dl3A14 ASN 41 HA -0.20 0.27 0.91 -0.75 4.76 4.98 2dl3A14 ASN 41 HB2 -0.05 -0.00 0.06 -0.04 2.88 2.84 2dl3A14 ASN 41 HB3 -0.32 -0.06 0.23 -0.04 2.79 2.60 2dl3A14 ASN 41 HD21 -0.06 -0.01 0.02 -0.04 7.03 6.94 2dl3A14 ASN 41 HD22 -0.04 0.06 -0.00 -0.04 7.74 7.71 2dl3A14 TRP 42 H -0.17 0.49 -0.37 -0.55 7.97 7.37 2dl3A14 TRP 42 HA -0.22 0.18 0.86 -0.75 4.62 4.69 2dl3A14 TRP 42 HB2 -0.17 -0.14 -0.03 -0.04 3.23 2.85 2dl3A14 TRP 42 HB3 -0.17 0.08 0.01 -0.04 3.23 3.11 2dl3A14 TRP 42 HD1 -0.08 -0.16 -0.25 -0.04 7.22 6.70 2dl3A14 TRP 42 HE1 -0.02 0.02 -0.08 -0.04 10.20 10.08 2dl3A14 TRP 42 HE3 -0.14 -0.01 -0.27 -0.04 7.59 7.14 2dl3A14 TRP 42 HZ2 0.02 0.01 -0.03 -0.04 7.44 7.40 2dl3A14 TRP 42 HZ3 -0.04 0.06 -0.12 -0.04 7.13 6.99 2dl3A14 TRP 42 HH2 0.09 0.01 -0.03 -0.04 7.19 7.23 2dl3A14 TYR 43 H -0.05 0.52 0.36 -0.55 8.29 8.57 2dl3A14 TYR 43 HA -0.12 0.01 0.90 -0.75 4.56 4.60 2dl3A14 TYR 43 HB2 -0.63 0.05 -0.10 -0.04 3.06 2.35 2dl3A14 TYR 43 HB3 -0.40 0.00 0.07 -0.04 2.98 2.62 2dl3A14 TYR 43 HD2 -0.05 0.01 -0.01 -0.04 7.15 7.05 2dl3A14 TYR 43 HE2 -0.01 -0.02 -0.05 -0.04 6.85 6.74 2dl3A14 GLU 44 H 0.02 0.49 0.29 -0.55 8.60 8.85 2dl3A14 GLU 44 HA -0.07 0.29 1.13 -0.75 4.29 4.90 2dl3A14 GLU 44 HB2 0.03 0.00 -0.08 -0.04 2.09 2.01 2dl3A14 GLU 44 HB3 0.09 -0.09 0.01 -0.04 1.99 1.95 2dl3A14 GLU 44 HG2 0.22 -0.15 -0.14 -0.04 2.34 2.24 2dl3A14 GLU 44 HG3 0.17 0.31 0.06 -0.04 2.34 2.83 2dl3A14 GLY 45 H 0.34 0.42 0.23 -0.55 8.43 8.88 2dl3A14 GLY 45 HA2 0.11 0.05 0.93 -0.51 4.01 4.59 2dl3A14 GLY 45 HA3 0.22 0.03 0.32 -0.51 4.01 4.07 2dl3A14 GLU 46 H 0.15 0.22 0.30 -0.55 8.60 8.73 2dl3A14 GLU 46 HA 0.27 0.43 1.01 -0.75 4.29 5.25 2dl3A14 GLU 46 HB2 0.47 0.04 -0.15 -0.04 2.09 2.41 2dl3A14 GLU 46 HB3 0.37 -0.03 0.07 -0.04 1.99 2.36 2dl3A14 GLU 46 HG2 0.17 -0.12 -0.25 -0.04 2.34 2.10 2dl3A14 GLU 46 HG3 0.17 0.02 -0.30 -0.04 2.34 2.18 2dl3A14 HIS 47 H 0.21 0.67 0.27 -0.55 8.41 9.02 2dl3A14 HIS 47 HA 0.09 0.08 0.75 -0.75 4.63 4.79 2dl3A14 HIS 47 HB2 -0.01 0.01 -0.23 -0.04 3.26 3.00 2dl3A14 HIS 47 HB3 0.05 0.10 0.02 -0.04 3.20 3.32 2dl3A14 HIS 47 HD2 -0.03 0.18 0.01 -0.04 6.97 7.08 2dl3A14 HIS 47 HE1 -0.07 -0.01 -0.08 -0.04 7.75 7.55 2dl3A14 HIS 48 H -0.22 0.20 0.15 -0.55 8.41 7.99 2dl3A14 HIS 48 HA -0.16 0.04 0.34 -0.75 4.63 4.10 2dl3A14 HIS 48 HB2 -0.33 -0.03 -0.18 -0.04 3.26 2.68 2dl3A14 HIS 48 HB3 -0.03 0.16 0.14 -0.04 3.20 3.43 2dl3A14 HIS 48 HD2 -0.09 -0.02 0.05 -0.04 6.97 6.87 2dl3A14 HIS 48 HE1 0.00 -0.00 0.01 -0.04 7.75 7.71 2dl3A14 GLY 49 H 0.04 -0.01 -0.31 -0.55 8.43 7.60 2dl3A14 GLY 49 HA2 0.03 -0.02 0.21 -0.51 4.01 3.72 2dl3A14 GLY 49 HA3 -0.04 0.12 0.48 -0.51 4.01 4.06 2dl3A14 ARG 50 H 0.10 0.00 -0.30 -0.55 8.46 7.71 2dl3A14 ARG 50 HA 0.07 0.15 0.89 -0.75 4.34 4.69 2dl3A14 ARG 50 HB2 0.09 0.08 -0.18 -0.04 1.90 1.85 2dl3A14 ARG 50 HB3 0.15 -0.00 0.08 -0.04 1.80 1.99 2dl3A14 ARG 50 HG2 0.10 0.05 -0.09 -0.04 1.67 1.69 2dl3A14 ARG 50 HG3 0.07 -0.00 0.03 -0.04 1.67 1.72 2dl3A14 ARG 50 HD2 0.12 -0.01 -0.01 -0.04 3.22 3.28 2dl3A14 ARG 50 HD3 0.13 0.01 -0.04 -0.04 3.22 3.28 2dl3A14 VAL 51 H 0.09 0.19 0.13 -0.55 8.24 8.10 2dl3A14 VAL 51 HA 0.21 0.29 1.11 -0.75 4.13 4.99 2dl3A14 VAL 51 HB 0.07 -0.02 0.14 -0.04 2.12 2.26 2dl3A14 VAL 51 HG13 0.11 0.01 -0.05 -0.04 0.97 1.00 2dl3A14 VAL 51 HG23 0.07 -0.02 -0.10 -0.04 0.95 0.86 2dl3A14 GLY 52 H 0.24 0.43 0.29 -0.55 8.43 8.84 2dl3A14 GLY 52 HA2 0.12 0.13 0.53 -0.51 4.01 4.28 2dl3A14 GLY 52 HA3 0.18 0.10 0.19 -0.51 4.01 3.97 2dl3A14 ILE 53 H 0.17 0.43 0.42 -0.55 8.25 8.73 2dl3A14 ILE 53 HA -0.00 0.24 1.26 -0.75 4.18 4.92 2dl3A14 ILE 53 HB 0.06 -0.00 0.21 -0.04 1.89 2.11 2dl3A14 ILE 53 HG12 0.02 0.34 0.04 -0.04 1.49 1.85 2dl3A14 ILE 53 HG13 0.16 -0.08 -0.27 -0.04 1.21 0.99 2dl3A14 ILE 53 HG23 0.00 0.02 -0.10 -0.04 0.93 0.81 2dl3A14 ILE 53 HD13 -0.40 -0.04 -0.09 -0.04 0.88 0.31 2dl3A14 PHE 54 H -0.24 0.53 0.35 -0.55 8.34 8.43 2dl3A14 PHE 54 HA -0.02 0.11 0.61 -0.75 4.62 4.56 2dl3A14 PHE 54 HB2 -0.47 0.06 -0.04 -0.04 3.15 2.65 2dl3A14 PHE 54 HB3 -0.22 0.22 -0.07 -0.04 3.06 2.95 2dl3A14 PHE 54 HD2 -0.00 0.09 -0.49 -0.04 7.28 6.83 2dl3A14 PHE 54 HE2 0.03 -0.04 -0.26 -0.04 7.38 7.06 2dl3A14 PHE 54 HZ -0.03 -0.01 -0.35 -0.04 7.32 6.89 2dl3A14 PRO 55 HA -1.12 0.30 0.72 -0.51 4.44 3.82 2dl3A14 PRO 55 HB2 -0.40 -0.10 0.03 -0.04 2.28 1.77 2dl3A14 PRO 55 HB3 -1.43 0.08 0.16 -0.04 2.02 0.79 2dl3A14 PRO 55 HG2 -0.66 -0.01 0.06 -0.04 2.03 1.37 2dl3A14 PRO 55 HG3 -0.74 0.08 0.06 -0.04 2.03 1.39 2dl3A14 PRO 55 HD2 -1.25 0.15 0.20 -0.04 3.68 2.73 2dl3A14 PRO 55 HD3 -0.77 0.14 0.16 -0.04 3.65 3.14 2dl3A14 ARG 56 H -0.34 0.45 -0.06 -0.55 8.46 7.96 2dl3A14 ARG 56 HA 0.20 0.09 0.37 -0.75 4.34 4.25 2dl3A14 ARG 56 HB2 0.04 0.05 -0.08 -0.04 1.90 1.86 2dl3A14 ARG 56 HB3 -0.09 -0.02 0.06 -0.04 1.80 1.71 2dl3A14 ARG 56 HG2 0.09 0.07 -0.21 -0.04 1.67 1.57 2dl3A14 ARG 56 HG3 0.30 -0.04 -0.01 -0.04 1.67 1.87 2dl3A14 ARG 56 HD2 0.21 0.03 0.01 -0.04 3.22 3.44 2dl3A14 ARG 56 HD3 0.01 0.03 0.03 -0.04 3.22 3.25 2dl3A14 THR 57 H -0.12 0.08 -0.11 -0.55 8.28 7.59 2dl3A14 THR 57 HA 0.01 0.15 0.39 -0.75 4.39 4.18 2dl3A14 THR 57 HB -0.08 0.04 0.04 -0.04 4.32 4.28 2dl3A14 THR 57 HG23 -0.06 0.01 0.05 -0.04 1.22 1.18 2dl3A14 TYR 58 H 0.15 0.13 -0.85 -0.55 8.29 7.17 2dl3A14 TYR 58 HA 0.19 0.13 0.66 -0.75 4.56 4.79 2dl3A14 TYR 58 HB2 -0.15 0.16 -0.01 -0.04 3.06 3.02 2dl3A14 TYR 58 HB3 0.00 -0.02 -0.11 -0.04 2.98 2.82 2dl3A14 TYR 58 HD2 0.06 -0.05 -0.31 -0.04 7.15 6.81 2dl3A14 TYR 58 HE2 0.10 0.12 -0.08 -0.04 6.85 6.95 2dl3A14 ILE 59 H 0.14 0.24 -0.17 -0.55 8.25 7.91 2dl3A14 ILE 59 HA 0.02 0.05 1.15 -0.75 4.18 4.65 2dl3A14 ILE 59 HB 0.00 -0.10 -0.14 -0.04 1.89 1.62 2dl3A14 ILE 59 HG12 0.38 -0.03 -0.20 -0.04 1.49 1.60 2dl3A14 ILE 59 HG13 0.19 0.07 0.05 -0.04 1.21 1.48 2dl3A14 ILE 59 HG23 -0.03 -0.02 -0.32 -0.04 0.93 0.52 2dl3A14 ILE 59 HD13 0.04 -0.03 -0.29 -0.04 0.88 0.57 2dl3A14 GLU 60 H -0.02 0.35 0.26 -0.55 8.60 8.64 2dl3A14 GLU 60 HA 0.01 0.13 0.83 -0.75 4.29 4.51 2dl3A14 GLU 60 HB2 -0.02 0.05 0.03 -0.04 2.09 2.11 2dl3A14 GLU 60 HB3 -0.02 0.04 -0.18 -0.04 1.99 1.78 2dl3A14 GLU 60 HG2 -0.06 -0.01 0.18 -0.04 2.34 2.41 2dl3A14 GLU 60 HG3 -0.05 0.03 -0.07 -0.04 2.34 2.21 2dl3A14 LEU 61 H -0.01 0.15 0.10 -0.55 8.37 8.06 2dl3A14 LEU 61 HA -0.08 0.08 0.49 -0.75 4.35 4.09 2dl3A14 LEU 61 HB2 -0.02 -0.03 0.15 -0.04 1.64 1.70 2dl3A14 LEU 61 HB3 -0.04 0.06 -0.08 -0.04 1.64 1.54 2dl3A14 LEU 61 HG -0.14 -0.07 0.01 -0.04 1.64 1.40 2dl3A14 LEU 61 HD13 -0.03 0.00 -0.01 -0.04 0.93 0.85 2dl3A14 LEU 61 HD23 -0.16 0.04 -0.04 -0.04 0.89 0.69 2dl3A14 LEU 62 H -0.07 0.49 0.30 -0.55 8.37 8.54 2dl3A14 LEU 62 HA -0.04 0.08 0.57 -0.75 4.35 4.21 2dl3A14 LEU 62 HB2 -0.07 0.03 0.11 -0.04 1.64 1.66 2dl3A14 LEU 62 HB3 -0.05 -0.02 -0.00 -0.04 1.64 1.53 2dl3A14 LEU 62 HG -0.08 -0.01 -0.10 -0.04 1.64 1.41 2dl3A14 LEU 62 HD13 -0.09 -0.01 -0.16 -0.04 0.93 0.63 2dl3A14 LEU 62 HD23 -0.05 0.01 -0.06 -0.04 0.89 0.74 2dl3A14 SER 63 H -0.02 0.32 0.21 -0.55 8.46 8.41 2dl3A14 SER 63 HA -0.01 0.12 0.91 -0.75 4.49 4.75 2dl3A14 SER 63 HB2 -0.01 0.01 0.04 -0.04 3.95 3.95 2dl3A14 SER 63 HB3 -0.01 -0.04 -0.08 -0.04 3.93 3.76 2dl3A14 GLY 64 H -0.01 0.08 0.12 -0.55 8.43 8.08 2dl3A14 GLY 64 HA2 -0.01 0.04 0.35 -0.51 4.01 3.88 2dl3A14 GLY 64 HA3 -0.00 -0.03 0.32 -0.51 4.01 3.78 2dl3A14 PRO 65 HA -0.01 0.13 0.47 -0.51 4.44 4.52 2dl3A14 PRO 65 HB2 -0.01 0.00 -0.02 -0.04 2.28 2.22 2dl3A14 PRO 65 HB3 -0.01 0.04 0.12 -0.04 2.02 2.12 2dl3A14 PRO 65 HG2 -0.01 -0.07 0.13 -0.04 2.03 2.05 2dl3A14 PRO 65 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 2dl3A14 PRO 65 HD2 -0.01 0.03 0.24 -0.04 3.68 3.90 2dl3A14 PRO 65 HD3 -0.01 0.17 0.19 -0.04 3.65 3.96 2dl3A14 SER 66 H -0.00 0.01 -0.04 -0.55 8.46 7.88 2dl3A14 SER 66 HA -0.00 -0.00 0.31 -0.75 4.49 4.04 2dl3A14 SER 66 HB2 -0.00 -0.02 0.08 -0.04 3.95 3.97 2dl3A14 SER 66 HB3 -0.00 0.01 -0.10 -0.04 3.93 3.80 2dl3A14 SER 67 H -0.00 0.17 0.16 -0.55 8.46 8.24 2dl3A14 SER 67 HA -0.00 0.07 0.61 -0.75 4.49 4.42 2dl3A14 SER 67 HB2 -0.00 0.21 0.02 -0.04 3.95 4.13 2dl3A14 SER 67 HB3 -0.00 -0.03 -0.01 -0.04 3.93 3.85 2dl3A14 GLY 68 H 0.00 0.15 0.03 -0.55 8.43 8.07 2dl3A14 GLY 68 HA2 0.00 0.07 0.16 -0.51 4.01 3.73 2dl3A14 GLY 68 HA3 0.00 0.18 0.49 -0.51 4.01 4.16