============================================================================= 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 -11.408 1.713 0.321 -99.200 -91.000 PHE 16 1.000 -1.166 4.333 3.958 -99.200 -91.000 TYR 33 0.840 3.435 -4.789 -11.083 -99.200 -91.000 TYR 35 0.840 8.734 -4.603 -5.820 -99.200 -91.000 TRP 42 1.040 0.319 -3.508 8.501 -99.200 -91.000 TRP6 42 1.020 0.394 -1.210 7.973 -99.200 -91.000 TYR 43 0.840 -0.310 -7.985 0.951 -99.200 -91.000 HIS 47 0.900 1.777 5.140 -6.724 -99.200 -91.000 HIS 48 0.900 5.270 9.754 -8.567 -99.200 -91.000 PHE 54 1.000 1.267 -1.168 -0.387 -99.200 -91.000 TYR 58 0.840 -6.308 2.332 3.800 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dl3A1 GLY 1 HA2 -0.01 -0.05 0.20 -0.51 4.01 3.64 2dl3A1 GLY 1 HA3 -0.01 -0.08 0.19 -0.51 4.01 3.60 2dl3A1 SER 2 H -0.01 0.10 0.10 -0.55 8.46 8.10 2dl3A1 SER 2 HA -0.02 0.19 0.90 -0.75 4.49 4.81 2dl3A1 SER 2 HB2 -0.01 -0.03 0.04 -0.04 3.95 3.91 2dl3A1 SER 2 HB3 -0.02 0.08 0.12 -0.04 3.93 4.06 2dl3A1 SER 3 H -0.02 0.14 0.14 -0.55 8.46 8.17 2dl3A1 SER 3 HA -0.01 0.19 0.89 -0.75 4.49 4.79 2dl3A1 SER 3 HB2 -0.02 0.02 -0.06 -0.04 3.95 3.84 2dl3A1 SER 3 HB3 -0.02 0.02 -0.13 -0.04 3.93 3.76 2dl3A1 GLY 4 H -0.01 0.10 0.08 -0.55 8.43 8.06 2dl3A1 GLY 4 HA2 -0.01 0.06 0.33 -0.51 4.01 3.88 2dl3A1 GLY 4 HA3 -0.01 -0.04 0.42 -0.51 4.01 3.87 2dl3A1 SER 5 H -0.01 0.12 0.12 -0.55 8.46 8.14 2dl3A1 SER 5 HA -0.09 0.21 0.93 -0.75 4.49 4.79 2dl3A1 SER 5 HB2 -0.07 0.08 -0.04 -0.04 3.95 3.88 2dl3A1 SER 5 HB3 -0.04 -0.00 -0.04 -0.04 3.93 3.80 2dl3A1 SER 6 H -0.11 0.21 0.09 -0.55 8.46 8.10 2dl3A1 SER 6 HA 0.07 0.15 0.95 -0.75 4.49 4.90 2dl3A1 SER 6 HB2 0.01 0.01 -0.12 -0.04 3.95 3.82 2dl3A1 SER 6 HB3 0.09 -0.01 0.06 -0.04 3.93 4.03 2dl3A1 GLY 7 H 0.15 0.12 0.08 -0.55 8.43 8.23 2dl3A1 GLY 7 HA2 0.13 0.23 0.26 -0.51 4.01 4.12 2dl3A1 GLY 7 HA3 0.01 0.08 0.40 -0.51 4.01 3.98 2dl3A1 ARG 8 H 0.02 0.50 0.23 -0.55 8.46 8.66 2dl3A1 ARG 8 HA 0.09 0.23 0.90 -0.75 4.34 4.80 2dl3A1 ARG 8 HB2 -0.08 -0.09 0.09 -0.04 1.90 1.79 2dl3A1 ARG 8 HB3 -0.04 0.10 0.05 -0.04 1.80 1.87 2dl3A1 ARG 8 HG2 0.04 0.02 -0.13 -0.04 1.67 1.56 2dl3A1 ARG 8 HG3 0.02 0.07 -0.03 -0.04 1.67 1.69 2dl3A1 ARG 8 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.11 2dl3A1 ARG 8 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 2dl3A1 PRO 9 HA -0.61 0.14 0.56 -0.51 4.44 4.02 2dl3A1 PRO 9 HB2 -0.15 -0.04 -0.00 -0.04 2.28 2.05 2dl3A1 PRO 9 HB3 -0.21 0.02 0.09 -0.04 2.02 1.88 2dl3A1 PRO 9 HG2 -0.06 0.03 0.05 -0.04 2.03 2.01 2dl3A1 PRO 9 HG3 -0.01 0.14 0.07 -0.04 2.03 2.18 2dl3A1 PRO 9 HD2 -0.01 0.08 0.24 -0.04 3.68 3.94 2dl3A1 PRO 9 HD3 0.09 0.18 0.20 -0.04 3.65 4.08 2dl3A1 ALA 10 H -0.30 0.53 0.45 -0.55 8.40 8.53 2dl3A1 ALA 10 HA -0.12 0.07 0.87 -0.75 4.34 4.40 2dl3A1 ALA 10 HB3 -0.11 -0.02 -0.23 -0.04 1.41 1.01 2dl3A1 ARG 11 H -0.09 0.62 0.29 -0.55 8.46 8.72 2dl3A1 ARG 11 HA -0.10 0.23 1.00 -0.75 4.34 4.72 2dl3A1 ARG 11 HB2 -0.09 -0.02 -0.02 -0.04 1.90 1.74 2dl3A1 ARG 11 HB3 -0.09 0.00 0.07 -0.04 1.80 1.75 2dl3A1 ARG 11 HG2 -0.10 0.02 -0.37 -0.04 1.67 1.18 2dl3A1 ARG 11 HG3 -0.08 0.14 -0.18 -0.04 1.67 1.51 2dl3A1 ARG 11 HD2 -0.07 0.02 -0.03 -0.04 3.22 3.10 2dl3A1 ARG 11 HD3 -0.07 -0.03 -0.03 -0.04 3.22 3.05 2dl3A1 ALA 12 H -0.10 0.81 0.19 -0.55 8.40 8.76 2dl3A1 ALA 12 HA -0.08 0.02 0.54 -0.75 4.34 4.06 2dl3A1 ALA 12 HB3 -0.10 0.03 0.03 -0.04 1.41 1.32 2dl3A1 LYS 13 H -0.09 0.48 0.48 -0.55 8.42 8.74 2dl3A1 LYS 13 HA -0.39 0.00 0.39 -0.75 4.32 3.57 2dl3A1 LYS 13 HB2 -0.21 0.21 -0.09 -0.04 1.87 1.74 2dl3A1 LYS 13 HB3 -1.19 -0.06 -0.05 -0.04 1.79 0.44 2dl3A1 LYS 13 HG2 -0.16 0.00 -0.18 -0.04 1.46 1.08 2dl3A1 LYS 13 HG3 -0.11 0.05 -0.22 -0.04 1.46 1.15 2dl3A1 LYS 13 HD2 -0.32 -0.02 -0.02 -0.04 1.69 1.30 2dl3A1 LYS 13 HD3 -0.15 -0.03 -0.08 -0.04 1.68 1.38 2dl3A1 LYS 13 HE2 -0.08 0.02 -0.06 -0.04 2.99 2.83 2dl3A1 LYS 13 HE3 -0.40 -0.00 -0.03 -0.04 2.99 2.52 2dl3A1 PHE 14 H 0.02 0.39 -0.07 -0.55 8.34 8.13 2dl3A1 PHE 14 HA -0.01 0.09 0.69 -0.75 4.62 4.64 2dl3A1 PHE 14 HB2 -0.19 0.01 -0.06 -0.04 3.15 2.87 2dl3A1 PHE 14 HB3 -0.06 -0.04 0.08 -0.04 3.06 3.00 2dl3A1 PHE 14 HD2 -0.19 -0.02 0.03 -0.04 7.28 7.06 2dl3A1 PHE 14 HE2 -0.11 0.04 -0.02 -0.04 7.38 7.25 2dl3A1 PHE 14 HZ -0.09 -0.03 -0.03 -0.04 7.32 7.12 2dl3A1 ASP 15 H 0.19 0.11 0.10 -0.55 8.40 8.25 2dl3A1 ASP 15 HA 0.10 0.07 0.14 -0.75 4.63 4.19 2dl3A1 ASP 15 HB2 0.06 0.08 0.03 -0.04 2.71 2.84 2dl3A1 ASP 15 HB3 0.05 -0.12 0.20 -0.04 2.70 2.79 2dl3A1 PHE 16 H 0.14 0.63 0.30 -0.55 8.34 8.85 2dl3A1 PHE 16 HA -0.02 0.14 0.87 -0.75 4.62 4.87 2dl3A1 PHE 16 HB2 -0.13 0.07 -0.18 -0.04 3.15 2.87 2dl3A1 PHE 16 HB3 -0.11 -0.03 0.04 -0.04 3.06 2.93 2dl3A1 PHE 16 HD2 -0.57 -0.06 -0.37 -0.04 7.28 6.24 2dl3A1 PHE 16 HE2 -0.12 -0.09 -0.16 -0.04 7.38 6.98 2dl3A1 PHE 16 HZ 0.15 -0.06 -0.00 -0.04 7.32 7.36 2dl3A1 LYS 17 H -0.59 0.19 0.08 -0.55 8.42 7.54 2dl3A1 LYS 17 HA -0.01 0.14 0.84 -0.75 4.32 4.54 2dl3A1 LYS 17 HB2 -0.07 0.07 -0.05 -0.04 1.87 1.77 2dl3A1 LYS 17 HB3 -0.09 0.01 -0.01 -0.04 1.79 1.65 2dl3A1 LYS 17 HG2 -0.37 -0.04 0.16 -0.04 1.46 1.17 2dl3A1 LYS 17 HG3 -0.19 -0.01 0.03 -0.04 1.46 1.25 2dl3A1 LYS 17 HD2 -0.09 0.01 -0.01 -0.04 1.69 1.56 2dl3A1 LYS 17 HD3 -0.12 -0.00 0.01 -0.04 1.68 1.53 2dl3A1 LYS 17 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.84 2dl3A1 LYS 17 HE3 -0.05 0.03 -0.06 -0.04 2.99 2.87 2dl3A1 ALA 18 H 0.13 0.19 0.01 -0.55 8.40 8.19 2dl3A1 ALA 18 HA 0.35 -0.00 0.43 -0.75 4.34 4.37 2dl3A1 ALA 18 HB3 0.19 0.01 -0.40 -0.04 1.41 1.18 2dl3A1 GLN 19 H 0.10 0.14 0.17 -0.55 8.47 8.34 2dl3A1 GLN 19 HA 0.02 0.09 0.40 -0.75 4.36 4.11 2dl3A1 GLN 19 HB2 0.05 -0.08 0.12 -0.04 2.15 2.19 2dl3A1 GLN 19 HB3 0.02 0.00 0.03 -0.04 2.02 2.04 2dl3A1 GLN 19 HG2 -0.01 0.02 0.01 -0.04 2.40 2.37 2dl3A1 GLN 19 HG3 -0.01 0.08 0.11 -0.04 2.39 2.53 2dl3A1 GLN 19 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 2dl3A1 GLN 19 HE22 0.01 -0.01 0.01 -0.04 7.69 7.65 2dl3A1 THR 20 H 0.08 0.01 -0.03 -0.55 8.28 7.80 2dl3A1 THR 20 HA 0.04 0.28 0.85 -0.75 4.39 4.81 2dl3A1 THR 20 HB 0.03 -0.12 0.17 -0.04 4.32 4.36 2dl3A1 THR 20 HG23 0.02 0.03 -0.19 -0.04 1.22 1.04 2dl3A1 LEU 21 H 0.04 0.11 0.15 -0.55 8.37 8.13 2dl3A1 LEU 21 HA 0.06 0.19 0.43 -0.75 4.35 4.27 2dl3A1 LEU 21 HB2 0.03 -0.11 0.20 -0.04 1.64 1.71 2dl3A1 LEU 21 HB3 0.04 0.09 0.02 -0.04 1.64 1.75 2dl3A1 LEU 21 HG 0.04 -0.01 0.09 -0.04 1.64 1.71 2dl3A1 LEU 21 HD13 0.02 -0.01 0.06 -0.04 0.93 0.96 2dl3A1 LEU 21 HD23 0.05 0.03 0.07 -0.04 0.89 0.99 2dl3A1 LYS 22 H 0.03 -0.01 -0.07 -0.55 8.42 7.82 2dl3A1 LYS 22 HA 0.01 0.05 0.34 -0.75 4.32 3.97 2dl3A1 LYS 22 HB2 -0.01 -0.02 0.10 -0.04 1.87 1.90 2dl3A1 LYS 22 HB3 0.00 -0.05 -0.01 -0.04 1.79 1.69 2dl3A1 LYS 22 HG2 -0.08 -0.00 -0.14 -0.04 1.46 1.19 2dl3A1 LYS 22 HG3 -0.05 0.02 0.04 -0.04 1.46 1.43 2dl3A1 LYS 22 HD2 -0.11 0.01 -0.02 -0.04 1.69 1.53 2dl3A1 LYS 22 HD3 -0.05 -0.01 -0.00 -0.04 1.68 1.58 2dl3A1 LYS 22 HE2 -0.18 -0.00 -0.07 -0.04 2.99 2.69 2dl3A1 LYS 22 HE3 -0.13 0.01 -0.03 -0.04 2.99 2.79 2dl3A1 GLU 23 H 0.08 0.02 -0.55 -0.55 8.60 7.61 2dl3A1 GLU 23 HA 0.12 0.08 0.98 -0.75 4.29 4.72 2dl3A1 GLU 23 HB2 0.20 -0.17 0.08 -0.04 2.09 2.17 2dl3A1 GLU 23 HB3 0.40 0.06 0.01 -0.04 1.99 2.42 2dl3A1 GLU 23 HG2 0.35 0.14 0.04 -0.04 2.34 2.82 2dl3A1 GLU 23 HG3 0.10 -0.08 -0.12 -0.04 2.34 2.19 2dl3A1 LEU 24 H 0.12 0.41 0.18 -0.55 8.37 8.53 2dl3A1 LEU 24 HA 0.13 0.28 0.87 -0.75 4.35 4.88 2dl3A1 LEU 24 HB2 0.17 0.01 -0.35 -0.04 1.64 1.44 2dl3A1 LEU 24 HB3 0.27 -0.11 -0.20 -0.04 1.64 1.57 2dl3A1 LEU 24 HG -0.02 0.33 -0.32 -0.04 1.64 1.59 2dl3A1 LEU 24 HD13 0.16 0.04 -0.15 -0.04 0.93 0.94 2dl3A1 LEU 24 HD23 0.06 -0.06 -0.33 -0.04 0.89 0.52 2dl3A1 PRO 25 HA 0.25 0.16 0.42 -0.51 4.44 4.75 2dl3A1 PRO 25 HB2 0.00 0.02 0.03 -0.04 2.28 2.29 2dl3A1 PRO 25 HB3 0.08 -0.11 0.20 -0.04 2.02 2.15 2dl3A1 PRO 25 HG2 0.07 0.05 0.03 -0.04 2.03 2.13 2dl3A1 PRO 25 HG3 0.08 0.05 0.07 -0.04 2.03 2.20 2dl3A1 PRO 25 HD2 0.11 0.12 0.16 -0.04 3.68 4.02 2dl3A1 PRO 25 HD3 0.12 0.19 0.15 -0.04 3.65 4.07 2dl3A1 LEU 26 H 0.06 0.57 0.43 -0.55 8.37 8.88 2dl3A1 LEU 26 HA -0.40 0.15 0.63 -0.75 4.35 3.97 2dl3A1 LEU 26 HB2 -0.00 -0.04 -0.04 -0.04 1.64 1.52 2dl3A1 LEU 26 HB3 -0.17 0.01 -0.01 -0.04 1.64 1.43 2dl3A1 LEU 26 HG -0.43 0.15 -0.77 -0.04 1.64 0.56 2dl3A1 LEU 26 HD13 -0.70 -0.02 -0.22 -0.04 0.93 -0.05 2dl3A1 LEU 26 HD23 -0.57 -0.00 -0.11 -0.04 0.89 0.16 2dl3A1 GLN 27 H -0.16 0.25 0.14 -0.55 8.47 8.15 2dl3A1 GLN 27 HA 0.00 0.10 0.87 -0.75 4.36 4.57 2dl3A1 GLN 27 HB2 -0.03 -0.02 -0.01 -0.04 2.15 2.05 2dl3A1 GLN 27 HB3 -0.01 0.08 -0.12 -0.04 2.02 1.92 2dl3A1 GLN 27 HG2 -0.00 0.00 0.03 -0.04 2.40 2.39 2dl3A1 GLN 27 HG3 -0.03 0.05 -0.30 -0.04 2.39 2.07 2dl3A1 GLN 27 HE21 0.00 -0.02 -0.14 -0.04 6.97 6.77 2dl3A1 GLN 27 HE22 0.00 0.02 -0.07 -0.04 7.69 7.60 2dl3A1 LYS 28 H 0.01 0.09 -0.01 -0.55 8.42 7.96 2dl3A1 LYS 28 HA -0.08 0.29 0.06 -0.75 4.32 3.83 2dl3A1 LYS 28 HB2 -0.01 -0.08 0.07 -0.04 1.87 1.81 2dl3A1 LYS 28 HB3 -0.01 -0.07 0.19 -0.04 1.79 1.85 2dl3A1 LYS 28 HG2 -0.07 -0.03 -0.12 -0.04 1.46 1.20 2dl3A1 LYS 28 HG3 -0.16 0.24 -0.02 -0.04 1.46 1.48 2dl3A1 LYS 28 HD2 -0.01 -0.08 0.06 -0.04 1.69 1.62 2dl3A1 LYS 28 HD3 -0.05 -0.02 0.02 -0.04 1.68 1.60 2dl3A1 LYS 28 HE2 0.00 -0.05 0.06 -0.04 2.99 2.96 2dl3A1 LYS 28 HE3 -0.15 0.28 0.13 -0.04 2.99 3.21 2dl3A1 GLY 29 H -0.08 0.66 0.44 -0.55 8.43 8.90 2dl3A1 GLY 29 HA2 -0.07 -0.01 0.32 -0.51 4.01 3.74 2dl3A1 GLY 29 HA3 -0.04 0.15 0.85 -0.51 4.01 4.46 2dl3A1 ASP 30 H -0.04 0.43 -0.07 -0.55 8.40 8.18 2dl3A1 ASP 30 HA 0.02 0.03 0.49 -0.75 4.63 4.42 2dl3A1 ASP 30 HB2 -0.06 -0.08 0.23 -0.04 2.71 2.77 2dl3A1 ASP 30 HB3 0.14 0.10 0.02 -0.04 2.70 2.91 2dl3A1 ILE 31 H 0.02 0.09 0.28 -0.55 8.25 8.09 2dl3A1 ILE 31 HA -0.08 0.23 1.03 -0.75 4.18 4.60 2dl3A1 ILE 31 HB -0.04 -0.06 0.13 -0.04 1.89 1.88 2dl3A1 ILE 31 HG12 -0.04 0.03 0.09 -0.04 1.49 1.54 2dl3A1 ILE 31 HG13 -0.05 -0.02 0.04 -0.04 1.21 1.14 2dl3A1 ILE 31 HG23 -0.21 0.03 0.02 -0.04 0.93 0.73 2dl3A1 ILE 31 HD13 -0.08 -0.01 -0.07 -0.04 0.88 0.68 2dl3A1 VAL 32 H -0.16 0.77 0.47 -0.55 8.24 8.77 2dl3A1 VAL 32 HA 0.01 0.19 0.88 -0.75 4.13 4.46 2dl3A1 VAL 32 HB -0.01 -0.03 0.04 -0.04 2.12 2.09 2dl3A1 VAL 32 HG13 -0.08 0.06 -0.28 -0.04 0.97 0.63 2dl3A1 VAL 32 HG23 -0.12 -0.01 -0.19 -0.04 0.95 0.58 2dl3A1 TYR 33 H 0.04 0.28 0.24 -0.55 8.29 8.31 2dl3A1 TYR 33 HA -0.11 0.45 0.97 -0.75 4.56 5.11 2dl3A1 TYR 33 HB2 -0.17 -0.06 0.17 -0.04 3.06 2.96 2dl3A1 TYR 33 HB3 -0.30 0.12 0.03 -0.04 2.98 2.79 2dl3A1 TYR 33 HD2 -0.04 -0.02 -0.43 -0.04 7.15 6.62 2dl3A1 TYR 33 HE2 -0.01 0.00 -0.13 -0.04 6.85 6.68 2dl3A1 ILE 34 H -0.09 0.69 0.23 -0.55 8.25 8.53 2dl3A1 ILE 34 HA -0.08 0.15 0.72 -0.75 4.18 4.22 2dl3A1 ILE 34 HB -0.16 -0.03 0.16 -0.04 1.89 1.83 2dl3A1 ILE 34 HG12 -0.02 -0.06 -0.18 -0.04 1.49 1.19 2dl3A1 ILE 34 HG13 -0.01 -0.01 -0.16 -0.04 1.21 0.99 2dl3A1 ILE 34 HG23 -0.08 -0.06 -0.10 -0.04 0.93 0.65 2dl3A1 ILE 34 HD13 -0.49 0.00 -0.13 -0.04 0.88 0.21 2dl3A1 TYR 35 H -0.10 0.40 0.55 -0.55 8.29 8.60 2dl3A1 TYR 35 HA 0.06 0.01 0.60 -0.75 4.56 4.47 2dl3A1 TYR 35 HB2 0.05 0.00 0.08 -0.04 3.06 3.15 2dl3A1 TYR 35 HB3 0.04 -0.02 0.00 -0.04 2.98 2.96 2dl3A1 TYR 35 HD2 0.05 -0.04 -0.22 -0.04 7.15 6.90 2dl3A1 TYR 35 HE2 0.03 0.07 -0.16 -0.04 6.85 6.75 2dl3A1 LYS 36 H 0.14 0.35 0.22 -0.55 8.42 8.58 2dl3A1 LYS 36 HA 0.11 0.19 0.67 -0.75 4.32 4.53 2dl3A1 LYS 36 HB2 0.07 0.01 0.08 -0.04 1.87 1.99 2dl3A1 LYS 36 HB3 0.10 0.03 -0.24 -0.04 1.79 1.64 2dl3A1 LYS 36 HG2 0.09 -0.04 -0.10 -0.04 1.46 1.36 2dl3A1 LYS 36 HG3 0.06 -0.03 -0.54 -0.04 1.46 0.90 2dl3A1 LYS 36 HD2 0.03 0.04 -0.09 -0.04 1.69 1.63 2dl3A1 LYS 36 HD3 0.04 -0.00 -0.10 -0.04 1.68 1.57 2dl3A1 LYS 36 HE2 0.01 -0.01 -0.12 -0.04 2.99 2.83 2dl3A1 LYS 36 HE3 0.01 -0.02 -0.29 -0.04 2.99 2.65 2dl3A1 GLN 37 H 0.09 0.22 0.10 -0.55 8.47 8.33 2dl3A1 GLN 37 HA 0.18 0.04 1.02 -0.75 4.36 4.84 2dl3A1 GLN 37 HB2 0.25 0.00 0.00 -0.04 2.15 2.37 2dl3A1 GLN 37 HB3 0.06 -0.01 0.10 -0.04 2.02 2.13 2dl3A1 GLN 37 HG2 -0.11 -0.06 -0.41 -0.04 2.40 1.78 2dl3A1 GLN 37 HG3 -0.52 0.16 0.14 -0.04 2.39 2.13 2dl3A1 GLN 37 HE21 -0.03 -0.05 -0.32 -0.04 6.97 6.53 2dl3A1 GLN 37 HE22 -0.02 -0.04 -0.12 -0.04 7.69 7.47 2dl3A1 ILE 38 H -0.01 0.07 -0.13 -0.55 8.25 7.63 2dl3A1 ILE 38 HA -0.02 0.10 0.37 -0.75 4.18 3.87 2dl3A1 ILE 38 HB 0.07 -0.18 -0.05 -0.04 1.89 1.68 2dl3A1 ILE 38 HG12 -0.02 -0.08 -0.35 -0.04 1.49 1.00 2dl3A1 ILE 38 HG13 -0.05 0.06 -0.04 -0.04 1.21 1.14 2dl3A1 ILE 38 HG23 -0.17 0.00 -0.15 -0.04 0.93 0.57 2dl3A1 ILE 38 HD13 -0.05 0.02 -0.11 -0.04 0.88 0.70 2dl3A1 ASP 39 H 0.04 0.10 -0.03 -0.55 8.40 7.96 2dl3A1 ASP 39 HA -0.00 0.31 0.74 -0.75 4.63 4.93 2dl3A1 ASP 39 HB2 0.25 -0.04 -0.04 -0.04 2.71 2.83 2dl3A1 ASP 39 HB3 0.13 -0.15 0.15 -0.04 2.70 2.79 2dl3A1 GLN 40 H 0.03 0.19 0.14 -0.55 8.47 8.29 2dl3A1 GLN 40 HA -0.06 0.17 0.45 -0.75 4.36 4.17 2dl3A1 GLN 40 HB2 0.00 0.03 0.13 -0.04 2.15 2.27 2dl3A1 GLN 40 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 2dl3A1 GLN 40 HG2 0.00 0.01 0.02 -0.04 2.40 2.39 2dl3A1 GLN 40 HG3 -0.02 0.02 0.09 -0.04 2.39 2.44 2dl3A1 GLN 40 HE21 -0.02 0.01 0.14 -0.04 6.97 7.05 2dl3A1 GLN 40 HE22 0.00 0.02 0.04 -0.04 7.69 7.71 2dl3A1 ASN 41 H 0.08 -0.03 -0.37 -0.55 8.53 7.66 2dl3A1 ASN 41 HA -0.14 0.26 0.86 -0.75 4.76 4.99 2dl3A1 ASN 41 HB2 0.04 -0.03 0.01 -0.04 2.88 2.86 2dl3A1 ASN 41 HB3 -0.23 -0.04 0.19 -0.04 2.79 2.68 2dl3A1 ASN 41 HD21 0.00 -0.19 -0.47 -0.04 7.03 6.33 2dl3A1 ASN 41 HD22 -0.01 0.05 -0.10 -0.04 7.74 7.64 2dl3A1 TRP 42 H -0.07 0.42 -0.22 -0.55 7.97 7.55 2dl3A1 TRP 42 HA -0.13 0.15 0.86 -0.75 4.62 4.74 2dl3A1 TRP 42 HB2 -0.14 -0.18 0.00 -0.04 3.23 2.87 2dl3A1 TRP 42 HB3 -0.15 0.10 0.06 -0.04 3.23 3.20 2dl3A1 TRP 42 HD1 -0.06 -0.18 -0.27 -0.04 7.22 6.67 2dl3A1 TRP 42 HE1 -0.00 0.01 -0.08 -0.04 10.20 10.09 2dl3A1 TRP 42 HE3 -0.11 -0.00 -0.28 -0.04 7.59 7.16 2dl3A1 TRP 42 HZ2 0.04 0.01 -0.03 -0.04 7.44 7.42 2dl3A1 TRP 42 HZ3 -0.03 0.09 -0.12 -0.04 7.13 7.03 2dl3A1 TRP 42 HH2 0.12 0.02 -0.02 -0.04 7.19 7.26 2dl3A1 TYR 43 H 0.05 0.58 0.38 -0.55 8.29 8.75 2dl3A1 TYR 43 HA -0.09 0.01 0.93 -0.75 4.56 4.65 2dl3A1 TYR 43 HB2 -0.33 0.08 -0.12 -0.04 3.06 2.65 2dl3A1 TYR 43 HB3 -0.34 -0.00 0.05 -0.04 2.98 2.65 2dl3A1 TYR 43 HD2 -0.02 -0.01 -0.07 -0.04 7.15 7.01 2dl3A1 TYR 43 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76 2dl3A1 GLU 44 H 0.01 0.47 0.36 -0.55 8.60 8.88 2dl3A1 GLU 44 HA -0.26 0.25 1.06 -0.75 4.29 4.59 2dl3A1 GLU 44 HB2 -0.02 -0.02 -0.10 -0.04 2.09 1.90 2dl3A1 GLU 44 HB3 0.04 -0.04 0.04 -0.04 1.99 1.99 2dl3A1 GLU 44 HG2 0.15 -0.12 -0.13 -0.04 2.34 2.19 2dl3A1 GLU 44 HG3 0.07 0.37 0.18 -0.04 2.34 2.92 2dl3A1 GLY 45 H 0.13 0.42 0.23 -0.55 8.43 8.66 2dl3A1 GLY 45 HA2 -0.10 -0.01 0.83 -0.51 4.01 4.22 2dl3A1 GLY 45 HA3 0.12 0.02 0.32 -0.51 4.01 3.96 2dl3A1 GLU 46 H 0.02 0.25 0.30 -0.55 8.60 8.63 2dl3A1 GLU 46 HA 0.22 0.35 1.03 -0.75 4.29 5.13 2dl3A1 GLU 46 HB2 0.39 0.03 -0.09 -0.04 2.09 2.39 2dl3A1 GLU 46 HB3 0.26 -0.02 0.07 -0.04 1.99 2.26 2dl3A1 GLU 46 HG2 0.14 -0.09 -0.24 -0.04 2.34 2.11 2dl3A1 GLU 46 HG3 0.16 0.08 -0.15 -0.04 2.34 2.38 2dl3A1 HIS 47 H 0.19 0.75 0.24 -0.55 8.41 9.05 2dl3A1 HIS 47 HA 0.08 0.02 0.64 -0.75 4.63 4.61 2dl3A1 HIS 47 HB2 -0.03 0.09 -0.03 -0.04 3.26 3.25 2dl3A1 HIS 47 HB3 0.01 0.06 -0.05 -0.04 3.20 3.18 2dl3A1 HIS 47 HD2 -0.04 0.21 -0.02 -0.04 6.97 7.08 2dl3A1 HIS 47 HE1 -0.06 -0.02 -0.13 -0.04 7.75 7.49 2dl3A1 HIS 48 H -0.17 0.15 0.15 -0.55 8.41 8.00 2dl3A1 HIS 48 HA -0.13 0.03 0.36 -0.75 4.63 4.14 2dl3A1 HIS 48 HB2 -0.26 -0.04 -0.19 -0.04 3.26 2.73 2dl3A1 HIS 48 HB3 0.10 0.21 0.29 -0.04 3.20 3.76 2dl3A1 HIS 48 HD2 -0.07 -0.02 0.03 -0.04 6.97 6.86 2dl3A1 HIS 48 HE1 0.02 -0.00 0.00 -0.04 7.75 7.73 2dl3A1 GLY 49 H -0.03 0.05 0.00 -0.55 8.43 7.90 2dl3A1 GLY 49 HA2 0.00 0.00 0.26 -0.51 4.01 3.76 2dl3A1 GLY 49 HA3 -0.07 0.07 0.36 -0.51 4.01 3.86 2dl3A1 ARG 50 H 0.11 -0.06 -0.60 -0.55 8.46 7.35 2dl3A1 ARG 50 HA 0.09 0.14 0.84 -0.75 4.34 4.66 2dl3A1 ARG 50 HB2 0.15 0.15 -0.16 -0.04 1.90 2.00 2dl3A1 ARG 50 HB3 0.17 0.03 0.01 -0.04 1.80 1.97 2dl3A1 ARG 50 HG2 0.11 0.07 -0.02 -0.04 1.67 1.79 2dl3A1 ARG 50 HG3 0.10 -0.01 0.10 -0.04 1.67 1.81 2dl3A1 ARG 50 HD2 0.13 -0.02 0.02 -0.04 3.22 3.30 2dl3A1 ARG 50 HD3 0.14 -0.02 0.02 -0.04 3.22 3.32 2dl3A1 VAL 51 H 0.10 0.22 0.16 -0.55 8.24 8.17 2dl3A1 VAL 51 HA 0.19 0.25 1.16 -0.75 4.13 4.97 2dl3A1 VAL 51 HB 0.09 -0.03 0.07 -0.04 2.12 2.21 2dl3A1 VAL 51 HG13 0.18 0.03 0.02 -0.04 0.97 1.15 2dl3A1 VAL 51 HG23 0.13 -0.05 -0.21 -0.04 0.95 0.78 2dl3A1 GLY 52 H 0.19 0.35 0.22 -0.55 8.43 8.65 2dl3A1 GLY 52 HA2 0.09 0.11 0.43 -0.51 4.01 4.13 2dl3A1 GLY 52 HA3 0.13 0.09 0.05 -0.51 4.01 3.78 2dl3A1 ILE 53 H 0.10 0.34 0.54 -0.55 8.25 8.68 2dl3A1 ILE 53 HA -0.17 0.21 1.19 -0.75 4.18 4.66 2dl3A1 ILE 53 HB 0.00 -0.03 0.18 -0.04 1.89 2.01 2dl3A1 ILE 53 HG12 -0.04 0.23 -0.07 -0.04 1.49 1.56 2dl3A1 ILE 53 HG13 0.07 -0.09 -0.11 -0.04 1.21 1.04 2dl3A1 ILE 53 HG23 -0.05 0.01 -0.10 -0.04 0.93 0.75 2dl3A1 ILE 53 HD13 -0.48 -0.04 -0.10 -0.04 0.88 0.23 2dl3A1 PHE 54 H -0.38 0.53 0.32 -0.55 8.34 8.27 2dl3A1 PHE 54 HA -0.08 0.12 0.64 -0.75 4.62 4.55 2dl3A1 PHE 54 HB2 -0.41 0.06 -0.04 -0.04 3.15 2.73 2dl3A1 PHE 54 HB3 -0.60 0.18 -0.06 -0.04 3.06 2.54 2dl3A1 PHE 54 HD2 -0.05 0.08 -0.46 -0.04 7.28 6.81 2dl3A1 PHE 54 HE2 -0.02 -0.02 -0.29 -0.04 7.38 7.01 2dl3A1 PHE 54 HZ -0.05 -0.03 -0.35 -0.04 7.32 6.86 2dl3A1 PRO 55 HA -0.82 0.24 0.68 -0.51 4.44 4.03 2dl3A1 PRO 55 HB2 -0.21 -0.13 0.05 -0.04 2.28 1.94 2dl3A1 PRO 55 HB3 -1.12 0.10 0.17 -0.04 2.02 1.14 2dl3A1 PRO 55 HG2 -0.12 -0.01 0.04 -0.04 2.03 1.90 2dl3A1 PRO 55 HG3 -0.36 0.09 0.06 -0.04 2.03 1.78 2dl3A1 PRO 55 HD2 -0.55 0.16 0.20 -0.04 3.68 3.44 2dl3A1 PRO 55 HD3 -0.49 0.15 0.18 -0.04 3.65 3.44 2dl3A1 ARG 56 H -0.20 0.38 -0.02 -0.55 8.46 8.06 2dl3A1 ARG 56 HA 0.31 0.11 0.43 -0.75 4.34 4.43 2dl3A1 ARG 56 HB2 0.26 0.06 0.02 -0.04 1.90 2.20 2dl3A1 ARG 56 HB3 0.06 0.04 -0.11 -0.04 1.80 1.75 2dl3A1 ARG 56 HG2 -0.15 -0.11 -0.03 -0.04 1.67 1.34 2dl3A1 ARG 56 HG3 -0.01 0.02 -0.11 -0.04 1.67 1.52 2dl3A1 ARG 56 HD2 0.05 -0.01 -0.02 -0.04 3.22 3.20 2dl3A1 ARG 56 HD3 -0.10 0.09 0.01 -0.04 3.22 3.17 2dl3A1 THR 57 H -0.01 0.05 -0.18 -0.55 8.28 7.59 2dl3A1 THR 57 HA 0.05 0.18 0.45 -0.75 4.39 4.32 2dl3A1 THR 57 HB -0.02 0.01 0.08 -0.04 4.32 4.35 2dl3A1 THR 57 HG23 0.04 -0.00 -0.02 -0.04 1.22 1.19 2dl3A1 TYR 58 H 0.26 0.08 -0.75 -0.55 8.29 7.32 2dl3A1 TYR 58 HA 0.34 0.17 0.76 -0.75 4.56 5.08 2dl3A1 TYR 58 HB2 0.07 0.09 -0.02 -0.04 3.06 3.16 2dl3A1 TYR 58 HB3 0.12 0.02 -0.12 -0.04 2.98 2.96 2dl3A1 TYR 58 HD2 0.12 -0.01 -0.27 -0.04 7.15 6.95 2dl3A1 TYR 58 HE2 0.03 0.08 -0.05 -0.04 6.85 6.87 2dl3A1 ILE 59 H 0.20 0.07 -0.14 -0.55 8.25 7.83 2dl3A1 ILE 59 HA 0.00 0.07 0.97 -0.75 4.18 4.47 2dl3A1 ILE 59 HB -0.00 -0.06 -0.16 -0.04 1.89 1.62 2dl3A1 ILE 59 HG12 0.31 -0.03 -0.19 -0.04 1.49 1.54 2dl3A1 ILE 59 HG13 0.22 -0.00 0.03 -0.04 1.21 1.41 2dl3A1 ILE 59 HG23 -0.02 -0.01 -0.27 -0.04 0.93 0.59 2dl3A1 ILE 59 HD13 -0.02 -0.01 -0.42 -0.04 0.88 0.38 2dl3A1 GLU 60 H -0.04 0.36 0.15 -0.55 8.60 8.52 2dl3A1 GLU 60 HA -0.00 0.17 0.84 -0.75 4.29 4.54 2dl3A1 GLU 60 HB2 -0.04 0.07 -0.12 -0.04 2.09 1.95 2dl3A1 GLU 60 HB3 -0.07 -0.00 0.10 -0.04 1.99 1.98 2dl3A1 GLU 60 HG2 -0.05 -0.06 -0.26 -0.04 2.34 1.93 2dl3A1 GLU 60 HG3 -0.03 0.06 -0.15 -0.04 2.34 2.18 2dl3A1 LEU 61 H -0.03 0.17 0.06 -0.55 8.37 8.02 2dl3A1 LEU 61 HA -0.10 0.05 0.54 -0.75 4.35 4.08 2dl3A1 LEU 61 HB2 -0.03 -0.05 0.19 -0.04 1.64 1.71 2dl3A1 LEU 61 HB3 -0.06 0.14 0.07 -0.04 1.64 1.75 2dl3A1 LEU 61 HG -0.17 -0.08 0.01 -0.04 1.64 1.37 2dl3A1 LEU 61 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.88 2dl3A1 LEU 61 HD23 -0.23 0.03 -0.06 -0.04 0.89 0.60 2dl3A1 LEU 62 H -0.09 0.26 0.45 -0.55 8.37 8.43 2dl3A1 LEU 62 HA -0.05 0.00 0.34 -0.75 4.35 3.89 2dl3A1 LEU 62 HB2 -0.09 0.06 -0.07 -0.04 1.64 1.51 2dl3A1 LEU 62 HB3 -0.06 -0.03 0.05 -0.04 1.64 1.56 2dl3A1 LEU 62 HG -0.10 -0.08 -0.10 -0.04 1.64 1.32 2dl3A1 LEU 62 HD13 -0.12 -0.01 -0.12 -0.04 0.93 0.64 2dl3A1 LEU 62 HD23 -0.07 0.01 -0.01 -0.04 0.89 0.79 2dl3A1 SER 63 H -0.03 0.14 0.16 -0.55 8.46 8.18 2dl3A1 SER 63 HA -0.02 0.18 0.88 -0.75 4.49 4.78 2dl3A1 SER 63 HB2 -0.02 0.09 -0.06 -0.04 3.95 3.92 2dl3A1 SER 63 HB3 -0.02 -0.04 0.09 -0.04 3.93 3.92 2dl3A1 GLY 64 H -0.01 0.20 -0.04 -0.55 8.43 8.04 2dl3A1 GLY 64 HA2 -0.00 -0.01 0.31 -0.51 4.01 3.80 2dl3A1 GLY 64 HA3 -0.01 0.18 0.79 -0.51 4.01 4.46 2dl3A1 PRO 65 HA 0.02 0.03 0.45 -0.51 4.44 4.42 2dl3A1 PRO 65 HB2 0.04 0.03 0.02 -0.04 2.28 2.33 2dl3A1 PRO 65 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 2dl3A1 PRO 65 HG2 0.02 0.04 0.08 -0.04 2.03 2.12 2dl3A1 PRO 65 HG3 0.02 0.03 0.04 -0.04 2.03 2.09 2dl3A1 PRO 65 HD2 -0.01 0.12 -0.17 -0.04 3.68 3.59 2dl3A1 PRO 65 HD3 0.00 0.12 0.11 -0.04 3.65 3.84 2dl3A1 SER 66 H 0.02 0.21 0.16 -0.55 8.46 8.31 2dl3A1 SER 66 HA 0.03 0.08 0.59 -0.75 4.49 4.44 2dl3A1 SER 66 HB2 0.01 0.11 -0.25 -0.04 3.95 3.78 2dl3A1 SER 66 HB3 0.01 0.01 0.05 -0.04 3.93 3.96 2dl3A1 SER 67 H 0.03 0.23 0.00 -0.55 8.46 8.18 2dl3A1 SER 67 HA 0.02 0.19 0.94 -0.75 4.49 4.88 2dl3A1 SER 67 HB2 0.02 -0.02 0.11 -0.04 3.95 4.02 2dl3A1 SER 67 HB3 0.01 0.01 0.06 -0.04 3.93 3.98 2dl3A1 GLY 68 H 0.02 0.22 -0.04 -0.55 8.43 8.08 2dl3A1 GLY 68 HA2 0.02 0.23 0.56 -0.51 4.01 4.31 2dl3A1 GLY 68 HA3 0.02 0.05 0.17 -0.51 4.01 3.74