============================================================================= 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 -11.016 1.758 0.875 -99.200 -91.000 PHE 16 1.000 -1.160 4.177 3.880 -99.200 -91.000 TYR 33 0.840 3.696 -4.840 -11.118 -99.200 -91.000 TYR 35 0.840 8.837 -4.312 -5.594 -99.200 -91.000 TRP 42 1.040 0.166 -3.284 8.251 -99.200 -91.000 TRP6 42 1.020 0.296 -1.002 7.667 -99.200 -91.000 TYR 43 0.840 -0.216 -7.863 0.870 -99.200 -91.000 HIS 47 0.900 1.726 5.027 -6.826 -99.200 -91.000 HIS 48 0.900 3.031 8.511 -8.974 -99.200 -91.000 PHE 54 1.000 1.157 -1.267 -0.523 -99.200 -91.000 TYR 58 0.840 -6.258 2.268 4.024 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dl3A9 GLY 1 HA2 -0.01 -0.01 0.13 -0.51 4.01 3.61 2dl3A9 GLY 1 HA3 -0.01 -0.11 0.23 -0.51 4.01 3.61 2dl3A9 SER 2 H -0.01 0.09 0.09 -0.55 8.46 8.08 2dl3A9 SER 2 HA -0.02 -0.02 0.31 -0.75 4.49 4.01 2dl3A9 SER 2 HB2 -0.01 -0.04 -0.15 -0.04 3.95 3.71 2dl3A9 SER 2 HB3 -0.01 0.14 0.14 -0.04 3.93 4.16 2dl3A9 SER 3 H -0.02 0.06 -0.22 -0.55 8.46 7.73 2dl3A9 SER 3 HA -0.03 0.17 0.86 -0.75 4.49 4.74 2dl3A9 SER 3 HB2 -0.02 -0.07 -0.08 -0.04 3.95 3.74 2dl3A9 SER 3 HB3 -0.02 -0.02 -0.01 -0.04 3.93 3.84 2dl3A9 GLY 4 H -0.05 0.27 0.15 -0.55 8.43 8.25 2dl3A9 GLY 4 HA2 -0.06 0.13 0.68 -0.51 4.01 4.25 2dl3A9 GLY 4 HA3 -0.09 0.06 0.22 -0.51 4.01 3.68 2dl3A9 SER 5 H -0.11 0.15 0.12 -0.55 8.46 8.07 2dl3A9 SER 5 HA -0.05 0.09 0.71 -0.75 4.49 4.50 2dl3A9 SER 5 HB2 -0.02 -0.01 0.12 -0.04 3.95 4.00 2dl3A9 SER 5 HB3 -0.02 0.03 0.09 -0.04 3.93 3.99 2dl3A9 SER 6 H -0.05 0.14 0.20 -0.55 8.46 8.21 2dl3A9 SER 6 HA -0.16 0.08 0.44 -0.75 4.49 4.10 2dl3A9 SER 6 HB2 -0.07 0.06 0.11 -0.04 3.95 4.01 2dl3A9 SER 6 HB3 -0.20 0.00 0.05 -0.04 3.93 3.74 2dl3A9 GLY 7 H 0.07 -0.05 -0.08 -0.55 8.43 7.82 2dl3A9 GLY 7 HA2 0.27 0.27 0.12 -0.51 4.01 4.16 2dl3A9 GLY 7 HA3 0.43 0.12 0.44 -0.51 4.01 4.49 2dl3A9 ARG 8 H 0.16 0.32 0.20 -0.55 8.46 8.59 2dl3A9 ARG 8 HA 0.15 0.24 0.93 -0.75 4.34 4.91 2dl3A9 ARG 8 HB2 -0.01 -0.04 0.13 -0.04 1.90 1.94 2dl3A9 ARG 8 HB3 -0.02 0.11 -0.01 -0.04 1.80 1.83 2dl3A9 ARG 8 HG2 0.03 0.05 0.02 -0.04 1.67 1.73 2dl3A9 ARG 8 HG3 0.06 -0.02 -0.16 -0.04 1.67 1.52 2dl3A9 ARG 8 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.15 2dl3A9 ARG 8 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 2dl3A9 PRO 9 HA -0.42 0.16 0.55 -0.51 4.44 4.22 2dl3A9 PRO 9 HB2 -0.11 -0.01 -0.01 -0.04 2.28 2.11 2dl3A9 PRO 9 HB3 -0.15 0.01 0.08 -0.04 2.02 1.92 2dl3A9 PRO 9 HG2 -0.03 0.16 0.05 -0.04 2.03 2.17 2dl3A9 PRO 9 HG3 0.02 0.04 0.04 -0.04 2.03 2.09 2dl3A9 PRO 9 HD2 0.03 0.07 0.23 -0.04 3.68 3.97 2dl3A9 PRO 9 HD3 0.14 0.17 0.19 -0.04 3.65 4.11 2dl3A9 ALA 10 H -0.23 0.45 0.43 -0.55 8.40 8.49 2dl3A9 ALA 10 HA -0.10 0.10 0.86 -0.75 4.34 4.45 2dl3A9 ALA 10 HB3 -0.09 -0.01 -0.17 -0.04 1.41 1.09 2dl3A9 ARG 11 H -0.08 0.46 0.28 -0.55 8.46 8.57 2dl3A9 ARG 11 HA -0.12 0.49 1.11 -0.75 4.34 5.06 2dl3A9 ARG 11 HB2 -0.09 0.01 -0.06 -0.04 1.90 1.72 2dl3A9 ARG 11 HB3 -0.08 0.01 0.12 -0.04 1.80 1.80 2dl3A9 ARG 11 HG2 -0.11 0.03 -0.32 -0.04 1.67 1.24 2dl3A9 ARG 11 HG3 -0.09 -0.03 -0.09 -0.04 1.67 1.41 2dl3A9 ARG 11 HD2 -0.08 0.01 -0.06 -0.04 3.22 3.05 2dl3A9 ARG 11 HD3 -0.07 0.00 -0.07 -0.04 3.22 3.04 2dl3A9 ALA 12 H -0.14 0.41 0.33 -0.55 8.40 8.46 2dl3A9 ALA 12 HA -0.06 0.06 0.62 -0.75 4.34 4.20 2dl3A9 ALA 12 HB3 -0.12 0.05 0.09 -0.04 1.41 1.38 2dl3A9 LYS 13 H -0.07 0.56 0.59 -0.55 8.42 8.95 2dl3A9 LYS 13 HA -0.34 -0.03 0.42 -0.75 4.32 3.62 2dl3A9 LYS 13 HB2 -0.40 0.23 0.13 -0.04 1.87 1.78 2dl3A9 LYS 13 HB3 -1.26 -0.08 0.02 -0.04 1.79 0.42 2dl3A9 LYS 13 HG2 -0.23 -0.08 -0.03 -0.04 1.46 1.08 2dl3A9 LYS 13 HG3 -0.12 0.01 -0.14 -0.04 1.46 1.17 2dl3A9 LYS 13 HD2 -0.04 -0.02 -0.15 -0.04 1.69 1.44 2dl3A9 LYS 13 HD3 0.04 0.16 -0.11 -0.04 1.68 1.73 2dl3A9 LYS 13 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2dl3A9 LYS 13 HE3 -0.31 -0.03 -0.02 -0.04 2.99 2.59 2dl3A9 PHE 14 H 0.11 0.32 -0.02 -0.55 8.34 8.20 2dl3A9 PHE 14 HA -0.01 0.17 0.81 -0.75 4.62 4.83 2dl3A9 PHE 14 HB2 -0.06 -0.01 -0.15 -0.04 3.15 2.89 2dl3A9 PHE 14 HB3 -0.05 -0.02 0.05 -0.04 3.06 3.00 2dl3A9 PHE 14 HD2 -0.17 0.00 0.04 -0.04 7.28 7.11 2dl3A9 PHE 14 HE2 -0.14 0.17 0.04 -0.04 7.38 7.41 2dl3A9 PHE 14 HZ -0.12 -0.01 -0.02 -0.04 7.32 7.14 2dl3A9 ASP 15 H 0.19 0.14 0.06 -0.55 8.40 8.24 2dl3A9 ASP 15 HA 0.12 0.14 0.42 -0.75 4.63 4.54 2dl3A9 ASP 15 HB2 0.07 0.09 0.07 -0.04 2.71 2.90 2dl3A9 ASP 15 HB3 0.06 -0.16 0.18 -0.04 2.70 2.74 2dl3A9 PHE 16 H 0.23 0.20 0.17 -0.55 8.34 8.39 2dl3A9 PHE 16 HA 0.07 0.09 0.70 -0.75 4.62 4.72 2dl3A9 PHE 16 HB2 -0.09 0.01 0.01 -0.04 3.15 3.03 2dl3A9 PHE 16 HB3 -0.06 -0.04 0.15 -0.04 3.06 3.07 2dl3A9 PHE 16 HD2 -0.61 -0.04 -0.21 -0.04 7.28 6.37 2dl3A9 PHE 16 HE2 -0.08 -0.11 -0.17 -0.04 7.38 6.99 2dl3A9 PHE 16 HZ 0.18 -0.09 0.02 -0.04 7.32 7.39 2dl3A9 LYS 17 H -0.81 0.16 0.16 -0.55 8.42 7.38 2dl3A9 LYS 17 HA -0.09 0.15 0.89 -0.75 4.32 4.52 2dl3A9 LYS 17 HB2 -0.27 -0.03 0.08 -0.04 1.87 1.61 2dl3A9 LYS 17 HB3 -0.12 0.06 -0.06 -0.04 1.79 1.62 2dl3A9 LYS 17 HG2 -0.04 0.06 -0.16 -0.04 1.46 1.27 2dl3A9 LYS 17 HG3 -0.09 0.04 -0.10 -0.04 1.46 1.27 2dl3A9 LYS 17 HD2 -0.04 0.01 -0.04 -0.04 1.69 1.57 2dl3A9 LYS 17 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.58 2dl3A9 LYS 17 HE2 -0.10 -0.03 -0.01 -0.04 2.99 2.81 2dl3A9 LYS 17 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 2dl3A9 ALA 18 H 0.04 0.19 0.03 -0.55 8.40 8.11 2dl3A9 ALA 18 HA 0.20 0.06 0.64 -0.75 4.34 4.48 2dl3A9 ALA 18 HB3 0.21 0.03 -0.41 -0.04 1.41 1.20 2dl3A9 GLN 19 H 0.08 0.10 0.14 -0.55 8.47 8.25 2dl3A9 GLN 19 HA 0.01 0.16 0.60 -0.75 4.36 4.38 2dl3A9 GLN 19 HB2 0.03 -0.05 0.13 -0.04 2.15 2.22 2dl3A9 GLN 19 HB3 0.02 0.00 -0.01 -0.04 2.02 1.99 2dl3A9 GLN 19 HG2 -0.01 0.04 -0.02 -0.04 2.40 2.36 2dl3A9 GLN 19 HG3 -0.03 0.03 -0.05 -0.04 2.39 2.30 2dl3A9 GLN 19 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.90 2dl3A9 GLN 19 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 2dl3A9 THR 20 H 0.07 0.03 0.06 -0.55 8.28 7.89 2dl3A9 THR 20 HA 0.04 0.26 0.74 -0.75 4.39 4.67 2dl3A9 THR 20 HB 0.02 -0.11 0.16 -0.04 4.32 4.35 2dl3A9 THR 20 HG23 0.01 0.04 -0.16 -0.04 1.22 1.07 2dl3A9 LEU 21 H 0.03 0.14 0.15 -0.55 8.37 8.14 2dl3A9 LEU 21 HA 0.06 0.17 0.40 -0.75 4.35 4.23 2dl3A9 LEU 21 HB2 0.03 -0.11 0.18 -0.04 1.64 1.69 2dl3A9 LEU 21 HB3 0.04 0.10 0.04 -0.04 1.64 1.78 2dl3A9 LEU 21 HG 0.04 0.07 0.09 -0.04 1.64 1.80 2dl3A9 LEU 21 HD13 0.03 -0.01 0.09 -0.04 0.93 0.99 2dl3A9 LEU 21 HD23 0.03 0.01 0.05 -0.04 0.89 0.93 2dl3A9 LYS 22 H 0.03 -0.02 -0.14 -0.55 8.42 7.74 2dl3A9 LYS 22 HA 0.01 0.05 0.34 -0.75 4.32 3.97 2dl3A9 LYS 22 HB2 -0.02 -0.00 0.09 -0.04 1.87 1.89 2dl3A9 LYS 22 HB3 -0.01 -0.07 0.01 -0.04 1.79 1.68 2dl3A9 LYS 22 HG2 -0.11 -0.02 -0.06 -0.04 1.46 1.23 2dl3A9 LYS 22 HG3 -0.08 0.01 -0.15 -0.04 1.46 1.20 2dl3A9 LYS 22 HD2 -0.10 -0.01 -0.02 -0.04 1.69 1.52 2dl3A9 LYS 22 HD3 -0.04 0.03 0.03 -0.04 1.68 1.66 2dl3A9 LYS 22 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.90 2dl3A9 LYS 22 HE3 -0.09 -0.01 -0.02 -0.04 2.99 2.83 2dl3A9 GLU 23 H 0.08 0.08 -0.43 -0.55 8.60 7.79 2dl3A9 GLU 23 HA 0.16 0.14 0.97 -0.75 4.29 4.80 2dl3A9 GLU 23 HB2 0.21 -0.20 0.14 -0.04 2.09 2.19 2dl3A9 GLU 23 HB3 0.50 0.07 0.05 -0.04 1.99 2.57 2dl3A9 GLU 23 HG2 0.41 0.10 0.02 -0.04 2.34 2.82 2dl3A9 GLU 23 HG3 0.09 -0.08 -0.12 -0.04 2.34 2.18 2dl3A9 LEU 24 H 0.22 0.50 0.19 -0.55 8.37 8.74 2dl3A9 LEU 24 HA 0.17 0.27 0.83 -0.75 4.35 4.87 2dl3A9 LEU 24 HB2 0.17 0.00 -0.36 -0.04 1.64 1.41 2dl3A9 LEU 24 HB3 0.25 -0.09 -0.23 -0.04 1.64 1.53 2dl3A9 LEU 24 HG 0.04 0.19 -0.44 -0.04 1.64 1.39 2dl3A9 LEU 24 HD13 0.15 0.08 -0.18 -0.04 0.93 0.94 2dl3A9 LEU 24 HD23 0.03 -0.03 -0.35 -0.04 0.89 0.49 2dl3A9 PRO 25 HA 0.28 0.09 0.37 -0.51 4.44 4.67 2dl3A9 PRO 25 HB2 0.12 0.05 -0.04 -0.04 2.28 2.37 2dl3A9 PRO 25 HB3 0.11 -0.11 0.14 -0.04 2.02 2.12 2dl3A9 PRO 25 HG2 0.18 0.04 0.06 -0.04 2.03 2.27 2dl3A9 PRO 25 HG3 0.13 0.05 0.05 -0.04 2.03 2.21 2dl3A9 PRO 25 HD2 0.15 0.12 0.13 -0.04 3.68 4.04 2dl3A9 PRO 25 HD3 0.15 0.17 0.09 -0.04 3.65 4.01 2dl3A9 LEU 26 H 0.20 0.63 0.35 -0.55 8.37 9.00 2dl3A9 LEU 26 HA -0.30 0.17 0.88 -0.75 4.35 4.35 2dl3A9 LEU 26 HB2 0.03 -0.12 0.11 -0.04 1.64 1.62 2dl3A9 LEU 26 HB3 -0.23 0.01 0.07 -0.04 1.64 1.45 2dl3A9 LEU 26 HG -0.25 0.18 -0.34 -0.04 1.64 1.19 2dl3A9 LEU 26 HD13 -0.68 -0.03 -0.14 -0.04 0.93 0.04 2dl3A9 LEU 26 HD23 -0.71 -0.00 -0.27 -0.04 0.89 -0.13 2dl3A9 GLN 27 H -0.19 0.17 0.13 -0.55 8.47 8.03 2dl3A9 GLN 27 HA 0.03 0.12 0.89 -0.75 4.36 4.64 2dl3A9 GLN 27 HB2 -0.00 -0.02 -0.07 -0.04 2.15 2.02 2dl3A9 GLN 27 HB3 0.01 0.10 -0.12 -0.04 2.02 1.97 2dl3A9 GLN 27 HG2 0.06 0.04 -0.34 -0.04 2.40 2.12 2dl3A9 GLN 27 HG3 0.08 0.02 -0.11 -0.04 2.39 2.34 2dl3A9 GLN 27 HE21 0.05 0.05 -0.08 -0.04 6.97 6.96 2dl3A9 GLN 27 HE22 0.04 -0.02 -0.00 -0.04 7.69 7.67 2dl3A9 LYS 28 H 0.01 0.09 -0.01 -0.55 8.42 7.96 2dl3A9 LYS 28 HA -0.06 0.26 0.18 -0.75 4.32 3.94 2dl3A9 LYS 28 HB2 -0.00 -0.11 0.10 -0.04 1.87 1.81 2dl3A9 LYS 28 HB3 -0.02 -0.02 0.14 -0.04 1.79 1.84 2dl3A9 LYS 28 HG2 -0.09 -0.00 -0.10 -0.04 1.46 1.23 2dl3A9 LYS 28 HG3 -0.13 0.37 0.09 -0.04 1.46 1.75 2dl3A9 LYS 28 HD2 -0.07 0.03 0.05 -0.04 1.69 1.66 2dl3A9 LYS 28 HD3 -0.02 -0.08 0.06 -0.04 1.68 1.60 2dl3A9 LYS 28 HE2 -0.05 0.02 -0.03 -0.04 2.99 2.88 2dl3A9 LYS 28 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.90 2dl3A9 GLY 29 H -0.09 0.68 0.35 -0.55 8.43 8.82 2dl3A9 GLY 29 HA2 -0.08 -0.02 0.30 -0.51 4.01 3.70 2dl3A9 GLY 29 HA3 -0.05 0.11 0.68 -0.51 4.01 4.23 2dl3A9 ASP 30 H -0.11 0.14 0.26 -0.55 8.40 8.14 2dl3A9 ASP 30 HA -0.05 0.19 0.95 -0.75 4.63 4.96 2dl3A9 ASP 30 HB2 -0.21 0.07 0.21 -0.04 2.71 2.73 2dl3A9 ASP 30 HB3 -0.30 0.04 -0.04 -0.04 2.70 2.35 2dl3A9 ILE 31 H -0.05 0.17 0.17 -0.55 8.25 7.99 2dl3A9 ILE 31 HA -0.15 0.36 0.98 -0.75 4.18 4.62 2dl3A9 ILE 31 HB -0.08 -0.04 0.20 -0.04 1.89 1.94 2dl3A9 ILE 31 HG12 -0.06 -0.02 -0.03 -0.04 1.49 1.33 2dl3A9 ILE 31 HG13 -0.06 0.00 0.00 -0.04 1.21 1.11 2dl3A9 ILE 31 HG23 -0.22 0.00 -0.07 -0.04 0.93 0.60 2dl3A9 ILE 31 HD13 -0.09 0.02 -0.15 -0.04 0.88 0.61 2dl3A9 VAL 32 H -0.20 0.60 0.41 -0.55 8.24 8.51 2dl3A9 VAL 32 HA -0.06 0.25 1.02 -0.75 4.13 4.58 2dl3A9 VAL 32 HB -0.10 0.02 0.07 -0.04 2.12 2.07 2dl3A9 VAL 32 HG13 -0.31 -0.03 -0.34 -0.04 0.97 0.25 2dl3A9 VAL 32 HG23 -0.18 -0.02 -0.20 -0.04 0.95 0.52 2dl3A9 TYR 33 H 0.05 0.21 0.23 -0.55 8.29 8.23 2dl3A9 TYR 33 HA 0.00 0.45 0.90 -0.75 4.56 5.16 2dl3A9 TYR 33 HB2 0.08 -0.07 0.16 -0.04 3.06 3.19 2dl3A9 TYR 33 HB3 0.19 0.15 0.04 -0.04 2.98 3.32 2dl3A9 TYR 33 HD2 0.06 -0.05 -0.46 -0.04 7.15 6.65 2dl3A9 TYR 33 HE2 0.03 -0.01 -0.13 -0.04 6.85 6.70 2dl3A9 ILE 34 H 0.04 0.68 0.23 -0.55 8.25 8.64 2dl3A9 ILE 34 HA -0.06 0.15 0.63 -0.75 4.18 4.14 2dl3A9 ILE 34 HB -0.11 -0.04 0.16 -0.04 1.89 1.87 2dl3A9 ILE 34 HG12 -0.00 -0.07 -0.17 -0.04 1.49 1.21 2dl3A9 ILE 34 HG13 -0.01 0.04 -0.13 -0.04 1.21 1.08 2dl3A9 ILE 34 HG23 -0.09 0.03 -0.02 -0.04 0.93 0.81 2dl3A9 ILE 34 HD13 -0.58 -0.01 -0.12 -0.04 0.88 0.13 2dl3A9 TYR 35 H -0.16 0.45 0.58 -0.55 8.29 8.61 2dl3A9 TYR 35 HA 0.05 0.02 0.49 -0.75 4.56 4.37 2dl3A9 TYR 35 HB2 0.05 -0.02 0.09 -0.04 3.06 3.14 2dl3A9 TYR 35 HB3 0.03 -0.04 0.02 -0.04 2.98 2.95 2dl3A9 TYR 35 HD2 0.06 -0.08 -0.28 -0.04 7.15 6.81 2dl3A9 TYR 35 HE2 0.06 0.08 -0.06 -0.04 6.85 6.89 2dl3A9 LYS 36 H 0.12 0.34 0.21 -0.55 8.42 8.53 2dl3A9 LYS 36 HA 0.10 0.19 0.67 -0.75 4.32 4.53 2dl3A9 LYS 36 HB2 0.06 -0.02 0.04 -0.04 1.87 1.91 2dl3A9 LYS 36 HB3 0.08 0.09 -0.09 -0.04 1.79 1.83 2dl3A9 LYS 36 HG2 0.12 -0.06 -0.06 -0.04 1.46 1.42 2dl3A9 LYS 36 HG3 0.05 -0.02 -0.22 -0.04 1.46 1.23 2dl3A9 LYS 36 HD2 0.04 0.01 -0.10 -0.04 1.69 1.61 2dl3A9 LYS 36 HD3 0.07 0.03 -0.11 -0.04 1.68 1.63 2dl3A9 LYS 36 HE2 0.09 0.00 -0.09 -0.04 2.99 2.95 2dl3A9 LYS 36 HE3 0.07 0.01 -0.07 -0.04 2.99 2.95 2dl3A9 GLN 37 H 0.08 0.22 0.09 -0.55 8.47 8.32 2dl3A9 GLN 37 HA 0.16 0.07 1.03 -0.75 4.36 4.86 2dl3A9 GLN 37 HB2 0.26 0.00 -0.04 -0.04 2.15 2.33 2dl3A9 GLN 37 HB3 0.07 -0.01 0.09 -0.04 2.02 2.12 2dl3A9 GLN 37 HG2 -0.12 -0.03 -0.33 -0.04 2.40 1.88 2dl3A9 GLN 37 HG3 -0.50 0.14 0.14 -0.04 2.39 2.12 2dl3A9 GLN 37 HE21 -0.04 -0.05 -0.32 -0.04 6.97 6.53 2dl3A9 GLN 37 HE22 -0.01 -0.04 -0.09 -0.04 7.69 7.51 2dl3A9 ILE 38 H -0.03 0.10 -0.11 -0.55 8.25 7.67 2dl3A9 ILE 38 HA -0.03 0.12 0.43 -0.75 4.18 3.94 2dl3A9 ILE 38 HB -0.00 -0.17 -0.00 -0.04 1.89 1.68 2dl3A9 ILE 38 HG12 -0.04 -0.08 -0.26 -0.04 1.49 1.08 2dl3A9 ILE 38 HG13 -0.07 0.06 -0.08 -0.04 1.21 1.08 2dl3A9 ILE 38 HG23 -0.16 0.00 -0.09 -0.04 0.93 0.64 2dl3A9 ILE 38 HD13 -0.04 0.02 -0.14 -0.04 0.88 0.67 2dl3A9 ASP 39 H 0.01 0.09 0.02 -0.55 8.40 7.98 2dl3A9 ASP 39 HA -0.01 0.32 0.83 -0.75 4.63 5.02 2dl3A9 ASP 39 HB2 0.02 0.07 -0.12 -0.04 2.71 2.63 2dl3A9 ASP 39 HB3 0.29 -0.20 0.02 -0.04 2.70 2.77 2dl3A9 GLN 40 H 0.01 0.20 0.15 -0.55 8.47 8.29 2dl3A9 GLN 40 HA -0.07 0.17 0.44 -0.75 4.36 4.15 2dl3A9 GLN 40 HB2 -0.01 0.03 0.13 -0.04 2.15 2.27 2dl3A9 GLN 40 HB3 0.00 -0.02 0.08 -0.04 2.02 2.04 2dl3A9 GLN 40 HG2 -0.02 -0.00 0.03 -0.04 2.40 2.37 2dl3A9 GLN 40 HG3 -0.02 0.04 0.13 -0.04 2.39 2.50 2dl3A9 GLN 40 HE21 0.00 0.02 0.03 -0.04 6.97 6.98 2dl3A9 GLN 40 HE22 0.00 0.01 0.02 -0.04 7.69 7.68 2dl3A9 ASN 41 H 0.03 -0.07 -0.45 -0.55 8.53 7.51 2dl3A9 ASN 41 HA -0.16 0.26 0.88 -0.75 4.76 4.99 2dl3A9 ASN 41 HB2 0.01 -0.01 0.01 -0.04 2.88 2.84 2dl3A9 ASN 41 HB3 -0.23 -0.06 0.19 -0.04 2.79 2.66 2dl3A9 ASN 41 HD21 -0.09 -0.14 0.12 -0.04 7.03 6.88 2dl3A9 ASN 41 HD22 -0.04 0.06 0.03 -0.04 7.74 7.75 2dl3A9 TRP 42 H -0.09 0.33 -0.17 -0.55 7.97 7.48 2dl3A9 TRP 42 HA -0.21 0.19 0.98 -0.75 4.62 4.83 2dl3A9 TRP 42 HB2 -0.17 -0.18 0.06 -0.04 3.23 2.89 2dl3A9 TRP 42 HB3 -0.20 0.10 0.06 -0.04 3.23 3.16 2dl3A9 TRP 42 HD1 -0.08 -0.15 -0.20 -0.04 7.22 6.75 2dl3A9 TRP 42 HE1 -0.02 0.03 -0.07 -0.04 10.20 10.09 2dl3A9 TRP 42 HE3 -0.18 0.01 -0.27 -0.04 7.59 7.11 2dl3A9 TRP 42 HZ2 0.02 0.02 -0.03 -0.04 7.44 7.41 2dl3A9 TRP 42 HZ3 -0.13 0.10 -0.13 -0.04 7.13 6.93 2dl3A9 TRP 42 HH2 0.10 0.03 -0.02 -0.04 7.19 7.26 2dl3A9 TYR 43 H -0.05 0.56 0.39 -0.55 8.29 8.64 2dl3A9 TYR 43 HA -0.15 0.04 0.89 -0.75 4.56 4.59 2dl3A9 TYR 43 HB2 -0.54 0.07 -0.11 -0.04 3.06 2.43 2dl3A9 TYR 43 HB3 -0.44 -0.01 0.07 -0.04 2.98 2.56 2dl3A9 TYR 43 HD2 -0.05 0.01 -0.05 -0.04 7.15 7.02 2dl3A9 TYR 43 HE2 -0.00 -0.02 -0.07 -0.04 6.85 6.72 2dl3A9 GLU 44 H -0.07 0.43 0.31 -0.55 8.60 8.72 2dl3A9 GLU 44 HA -0.28 0.23 1.01 -0.75 4.29 4.50 2dl3A9 GLU 44 HB2 -0.06 0.01 -0.04 -0.04 2.09 1.96 2dl3A9 GLU 44 HB3 -0.01 -0.08 0.00 -0.04 1.99 1.86 2dl3A9 GLU 44 HG2 0.06 -0.16 -0.12 -0.04 2.34 2.08 2dl3A9 GLU 44 HG3 0.01 0.31 0.14 -0.04 2.34 2.76 2dl3A9 GLY 45 H 0.12 0.34 0.17 -0.55 8.43 8.51 2dl3A9 GLY 45 HA2 -0.68 0.02 0.90 -0.51 4.01 3.74 2dl3A9 GLY 45 HA3 -0.07 0.01 0.31 -0.51 4.01 3.74 2dl3A9 GLU 46 H -0.15 0.19 0.29 -0.55 8.60 8.38 2dl3A9 GLU 46 HA 0.06 0.41 1.02 -0.75 4.29 5.03 2dl3A9 GLU 46 HB2 0.17 0.05 -0.13 -0.04 2.09 2.14 2dl3A9 GLU 46 HB3 0.15 -0.01 0.07 -0.04 1.99 2.17 2dl3A9 GLU 46 HG2 0.11 -0.12 -0.18 -0.04 2.34 2.11 2dl3A9 GLU 46 HG3 0.13 0.05 -0.17 -0.04 2.34 2.31 2dl3A9 HIS 47 H 0.12 0.66 0.27 -0.55 8.41 8.92 2dl3A9 HIS 47 HA -0.04 0.04 0.64 -0.75 4.63 4.52 2dl3A9 HIS 47 HB2 -0.12 0.05 -0.23 -0.04 3.26 2.92 2dl3A9 HIS 47 HB3 -0.04 0.08 -0.04 -0.04 3.20 3.15 2dl3A9 HIS 47 HD2 -0.19 0.13 0.02 -0.04 6.97 6.88 2dl3A9 HIS 47 HE1 -0.17 -0.02 -0.08 -0.04 7.75 7.43 2dl3A9 HIS 48 H -0.39 0.19 0.15 -0.55 8.41 7.81 2dl3A9 HIS 48 HA -0.16 0.03 0.34 -0.75 4.63 4.10 2dl3A9 HIS 48 HB2 -0.15 0.14 -0.33 -0.04 3.26 2.87 2dl3A9 HIS 48 HB3 -0.07 0.03 0.23 -0.04 3.20 3.35 2dl3A9 HIS 48 HD2 -0.15 -0.01 0.06 -0.04 6.97 6.83 2dl3A9 HIS 48 HE1 0.03 0.00 -0.03 -0.04 7.75 7.71 2dl3A9 GLY 49 H 0.04 0.02 -0.19 -0.55 8.43 7.76 2dl3A9 GLY 49 HA2 0.07 -0.01 0.23 -0.51 4.01 3.79 2dl3A9 GLY 49 HA3 0.05 0.08 0.41 -0.51 4.01 4.04 2dl3A9 ARG 50 H 0.09 -0.01 -0.38 -0.55 8.46 7.61 2dl3A9 ARG 50 HA 0.08 0.14 0.88 -0.75 4.34 4.69 2dl3A9 ARG 50 HB2 0.10 0.09 -0.17 -0.04 1.90 1.88 2dl3A9 ARG 50 HB3 0.13 0.02 0.04 -0.04 1.80 1.96 2dl3A9 ARG 50 HG2 0.10 0.08 -0.09 -0.04 1.67 1.72 2dl3A9 ARG 50 HG3 0.08 -0.02 0.08 -0.04 1.67 1.77 2dl3A9 ARG 50 HD2 0.12 -0.01 -0.01 -0.04 3.22 3.28 2dl3A9 ARG 50 HD3 0.10 0.04 -0.01 -0.04 3.22 3.31 2dl3A9 VAL 51 H 0.09 0.20 0.16 -0.55 8.24 8.14 2dl3A9 VAL 51 HA 0.10 0.29 1.15 -0.75 4.13 4.92 2dl3A9 VAL 51 HB 0.10 -0.04 0.11 -0.04 2.12 2.25 2dl3A9 VAL 51 HG13 0.13 0.06 -0.02 -0.04 0.97 1.10 2dl3A9 VAL 51 HG23 0.18 -0.01 -0.14 -0.04 0.95 0.93 2dl3A9 GLY 52 H 0.12 0.30 0.19 -0.55 8.43 8.49 2dl3A9 GLY 52 HA2 0.07 0.10 0.43 -0.51 4.01 4.10 2dl3A9 GLY 52 HA3 0.12 0.12 0.00 -0.51 4.01 3.75 2dl3A9 ILE 53 H 0.11 0.37 0.56 -0.55 8.25 8.74 2dl3A9 ILE 53 HA -0.14 0.23 1.26 -0.75 4.18 4.77 2dl3A9 ILE 53 HB -0.01 -0.01 0.21 -0.04 1.89 2.04 2dl3A9 ILE 53 HG12 -0.02 0.18 -0.13 -0.04 1.49 1.48 2dl3A9 ILE 53 HG13 0.10 -0.07 -0.33 -0.04 1.21 0.87 2dl3A9 ILE 53 HG23 -0.05 0.06 -0.10 -0.04 0.93 0.80 2dl3A9 ILE 53 HD13 -0.47 -0.04 -0.09 -0.04 0.88 0.24 2dl3A9 PHE 54 H -0.36 0.58 0.35 -0.55 8.34 8.36 2dl3A9 PHE 54 HA -0.25 0.12 0.64 -0.75 4.62 4.37 2dl3A9 PHE 54 HB2 -0.55 0.07 -0.02 -0.04 3.15 2.61 2dl3A9 PHE 54 HB3 -0.57 0.18 -0.05 -0.04 3.06 2.58 2dl3A9 PHE 54 HD2 -0.08 0.09 -0.47 -0.04 7.28 6.77 2dl3A9 PHE 54 HE2 -0.06 -0.04 -0.26 -0.04 7.38 6.98 2dl3A9 PHE 54 HZ -0.10 -0.00 -0.34 -0.04 7.32 6.84 2dl3A9 PRO 55 HA -1.12 0.23 0.74 -0.51 4.44 3.77 2dl3A9 PRO 55 HB2 -0.32 -0.08 0.02 -0.04 2.28 1.87 2dl3A9 PRO 55 HB3 -1.37 0.06 0.15 -0.04 2.02 0.82 2dl3A9 PRO 55 HG2 -0.57 -0.01 0.07 -0.04 2.03 1.48 2dl3A9 PRO 55 HG3 -0.71 0.08 0.07 -0.04 2.03 1.43 2dl3A9 PRO 55 HD2 -1.08 0.15 0.22 -0.04 3.68 2.93 2dl3A9 PRO 55 HD3 -0.89 0.15 0.18 -0.04 3.65 3.05 2dl3A9 ARG 56 H -0.31 0.67 0.12 -0.55 8.46 8.39 2dl3A9 ARG 56 HA 0.24 0.09 0.38 -0.75 4.34 4.30 2dl3A9 ARG 56 HB2 0.11 0.05 -0.10 -0.04 1.90 1.92 2dl3A9 ARG 56 HB3 -0.09 -0.04 0.08 -0.04 1.80 1.71 2dl3A9 ARG 56 HG2 0.12 0.04 -0.04 -0.04 1.67 1.75 2dl3A9 ARG 56 HG3 0.06 0.02 -0.32 -0.04 1.67 1.39 2dl3A9 ARG 56 HD2 0.20 -0.04 0.01 -0.04 3.22 3.34 2dl3A9 ARG 56 HD3 0.29 -0.04 -0.07 -0.04 3.22 3.36 2dl3A9 THR 57 H -0.06 0.10 0.03 -0.55 8.28 7.81 2dl3A9 THR 57 HA 0.04 0.11 0.34 -0.75 4.39 4.12 2dl3A9 THR 57 HB -0.03 0.01 0.12 -0.04 4.32 4.38 2dl3A9 THR 57 HG23 -0.02 -0.02 0.01 -0.04 1.22 1.16 2dl3A9 TYR 58 H 0.22 0.02 -1.11 -0.55 8.29 6.87 2dl3A9 TYR 58 HA 0.37 0.08 0.59 -0.75 4.56 4.84 2dl3A9 TYR 58 HB2 -0.01 0.21 0.02 -0.04 3.06 3.24 2dl3A9 TYR 58 HB3 0.12 -0.03 -0.06 -0.04 2.98 2.97 2dl3A9 TYR 58 HD2 0.08 -0.04 -0.19 -0.04 7.15 6.96 2dl3A9 TYR 58 HE2 -0.00 0.02 -0.11 -0.04 6.85 6.72 2dl3A9 ILE 59 H 0.19 0.34 0.02 -0.55 8.25 8.25 2dl3A9 ILE 59 HA 0.02 0.03 1.11 -0.75 4.18 4.59 2dl3A9 ILE 59 HB 0.00 -0.08 -0.13 -0.04 1.89 1.65 2dl3A9 ILE 59 HG12 0.36 -0.05 -0.18 -0.04 1.49 1.59 2dl3A9 ILE 59 HG13 0.21 0.12 0.13 -0.04 1.21 1.62 2dl3A9 ILE 59 HG23 -0.02 -0.03 -0.24 -0.04 0.93 0.61 2dl3A9 ILE 59 HD13 0.03 -0.02 -0.42 -0.04 0.88 0.42 2dl3A9 GLU 60 H -0.03 0.42 0.26 -0.55 8.60 8.70 2dl3A9 GLU 60 HA 0.01 0.15 0.89 -0.75 4.29 4.59 2dl3A9 GLU 60 HB2 -0.03 0.03 -0.00 -0.04 2.09 2.04 2dl3A9 GLU 60 HB3 -0.04 0.04 -0.14 -0.04 1.99 1.82 2dl3A9 GLU 60 HG2 -0.06 0.01 0.25 -0.04 2.34 2.49 2dl3A9 GLU 60 HG3 -0.05 -0.01 -0.10 -0.04 2.34 2.15 2dl3A9 LEU 61 H 0.00 0.15 0.08 -0.55 8.37 8.05 2dl3A9 LEU 61 HA -0.07 0.07 0.50 -0.75 4.35 4.09 2dl3A9 LEU 61 HB2 -0.00 -0.06 0.17 -0.04 1.64 1.71 2dl3A9 LEU 61 HB3 -0.03 0.09 0.01 -0.04 1.64 1.67 2dl3A9 LEU 61 HG -0.10 -0.06 -0.00 -0.04 1.64 1.43 2dl3A9 LEU 61 HD13 0.03 -0.01 -0.00 -0.04 0.93 0.91 2dl3A9 LEU 61 HD23 -0.16 0.04 -0.02 -0.04 0.89 0.71 2dl3A9 LEU 62 H -0.07 0.30 0.42 -0.55 8.37 8.48 2dl3A9 LEU 62 HA -0.04 0.01 0.55 -0.75 4.35 4.12 2dl3A9 LEU 62 HB2 -0.07 0.07 -0.06 -0.04 1.64 1.55 2dl3A9 LEU 62 HB3 -0.05 -0.03 0.07 -0.04 1.64 1.60 2dl3A9 LEU 62 HG -0.07 0.07 0.11 -0.04 1.64 1.70 2dl3A9 LEU 62 HD13 -0.10 -0.03 -0.26 -0.04 0.93 0.50 2dl3A9 LEU 62 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.75 2dl3A9 SER 63 H -0.02 0.03 0.16 -0.55 8.46 8.08 2dl3A9 SER 63 HA -0.01 0.10 0.43 -0.75 4.49 4.26 2dl3A9 SER 63 HB2 -0.00 -0.05 0.08 -0.04 3.95 3.94 2dl3A9 SER 63 HB3 -0.01 0.02 0.11 -0.04 3.93 4.01 2dl3A9 GLY 64 H 0.00 0.08 0.02 -0.55 8.43 7.99 2dl3A9 GLY 64 HA2 0.01 0.14 0.56 -0.51 4.01 4.22 2dl3A9 GLY 64 HA3 0.02 0.05 0.33 -0.51 4.01 3.89 2dl3A9 PRO 65 HA 0.01 0.04 0.48 -0.51 4.44 4.46 2dl3A9 PRO 65 HB2 0.01 0.04 0.04 -0.04 2.28 2.32 2dl3A9 PRO 65 HB3 0.00 0.01 0.09 -0.04 2.02 2.07 2dl3A9 PRO 65 HG2 0.01 0.04 0.12 -0.04 2.03 2.15 2dl3A9 PRO 65 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 2dl3A9 PRO 65 HD2 0.01 0.17 0.05 -0.04 3.68 3.85 2dl3A9 PRO 65 HD3 0.00 0.04 -0.01 -0.04 3.65 3.64 2dl3A9 SER 66 H 0.01 0.18 0.29 -0.55 8.46 8.39 2dl3A9 SER 66 HA 0.01 0.10 0.76 -0.75 4.49 4.61 2dl3A9 SER 66 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 2dl3A9 SER 66 HB3 0.02 0.05 0.07 -0.04 3.93 4.02 2dl3A9 SER 67 H 0.01 0.11 0.16 -0.55 8.46 8.19 2dl3A9 SER 67 HA 0.01 0.09 0.50 -0.75 4.49 4.33 2dl3A9 SER 67 HB2 0.01 0.01 0.06 -0.04 3.95 3.99 2dl3A9 SER 67 HB3 0.00 -0.05 0.07 -0.04 3.93 3.92 2dl3A9 GLY 68 H 0.00 0.12 0.07 -0.55 8.43 8.08 2dl3A9 GLY 68 HA2 0.00 0.24 0.64 -0.51 4.01 4.38 2dl3A9 GLY 68 HA3 0.00 0.07 0.15 -0.51 4.01 3.72