============================================================================= 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. PHE 10 1.000 4.052 -7.340 3.923 -99.200 -91.000 TYR 15 0.840 8.248 10.589 -3.745 -99.200 -91.000 TYR 17 0.840 -1.939 9.892 -0.730 -99.200 -91.000 PHE 27 1.000 1.019 5.635 2.660 -99.200 -91.000 PHE 46 1.000 -6.715 5.435 -6.497 -99.200 -91.000 TRP 47 1.040 -3.462 -2.286 -5.696 -99.200 -91.000 TRP6 47 1.020 -1.141 -2.410 -6.103 -99.200 -91.000 PHE 51 1.000 1.787 3.552 8.982 -99.200 -91.000 PHE 58 1.000 -2.239 1.209 -0.930 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dl7A16 GLY 1 HA2 -0.00 -0.04 0.12 -0.51 4.01 3.58 2dl7A16 GLY 1 HA3 -0.00 -0.11 0.22 -0.51 4.01 3.61 2dl7A16 SER 2 H 0.00 0.04 0.09 -0.55 8.46 8.04 2dl7A16 SER 2 HA 0.00 0.03 0.45 -0.75 4.49 4.22 2dl7A16 SER 2 HB2 0.00 0.05 0.06 -0.04 3.95 4.02 2dl7A16 SER 2 HB3 0.00 -0.02 0.13 -0.04 3.93 3.99 2dl7A16 SER 3 H 0.00 0.15 0.06 -0.55 8.46 8.13 2dl7A16 SER 3 HA 0.00 0.15 0.89 -0.75 4.49 4.77 2dl7A16 SER 3 HB2 0.00 0.13 -0.09 -0.04 3.95 3.95 2dl7A16 SER 3 HB3 0.00 -0.03 0.16 -0.04 3.93 4.02 2dl7A16 GLY 4 H 0.00 0.15 -0.03 -0.55 8.43 8.01 2dl7A16 GLY 4 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 2dl7A16 GLY 4 HA3 0.01 0.06 0.49 -0.51 4.01 4.05 2dl7A16 SER 5 H 0.01 0.22 0.21 -0.55 8.46 8.36 2dl7A16 SER 5 HA 0.01 0.06 0.45 -0.75 4.49 4.25 2dl7A16 SER 5 HB2 0.01 0.10 -0.36 -0.04 3.95 3.65 2dl7A16 SER 5 HB3 0.01 -0.04 -0.09 -0.04 3.93 3.77 2dl7A16 SER 6 H 0.00 0.19 0.18 -0.55 8.46 8.29 2dl7A16 SER 6 HA 0.02 0.21 0.97 -0.75 4.49 4.95 2dl7A16 SER 6 HB2 0.01 0.02 -0.02 -0.04 3.95 3.91 2dl7A16 SER 6 HB3 0.00 0.02 0.00 -0.04 3.93 3.91 2dl7A16 GLY 7 H 0.01 0.23 0.04 -0.55 8.43 8.15 2dl7A16 GLY 7 HA2 -0.04 0.02 0.33 -0.51 4.01 3.81 2dl7A16 GLY 7 HA3 -0.03 0.18 0.77 -0.51 4.01 4.42 2dl7A16 VAL 8 H -0.02 0.11 -0.08 -0.55 8.24 7.70 2dl7A16 VAL 8 HA -0.17 0.07 0.42 -0.75 4.13 3.70 2dl7A16 VAL 8 HB 0.04 -0.03 0.09 -0.04 2.12 2.17 2dl7A16 VAL 8 HG13 -0.46 0.06 -0.08 -0.04 0.97 0.44 2dl7A16 VAL 8 HG23 -0.03 0.00 0.03 -0.04 0.95 0.91 2dl7A16 CYS 9 H -0.30 0.15 0.28 -0.55 8.50 8.07 2dl7A16 CYS 9 HA -0.08 0.21 0.88 -0.75 4.58 4.83 2dl7A16 CYS 9 HB2 -0.24 -0.06 0.11 -0.04 2.97 2.74 2dl7A16 CYS 9 HB3 -0.12 -0.03 0.10 -0.04 2.97 2.87 2dl7A16 PHE 10 H 0.08 0.25 0.25 -0.55 8.34 8.37 2dl7A16 PHE 10 HA -0.00 0.31 1.01 -0.75 4.62 5.19 2dl7A16 PHE 10 HB2 -0.01 -0.00 0.07 -0.04 3.15 3.16 2dl7A16 PHE 10 HB3 -0.02 -0.02 0.06 -0.04 3.06 3.05 2dl7A16 PHE 10 HD2 -0.01 0.00 -0.21 -0.04 7.28 7.03 2dl7A16 PHE 10 HE2 -0.00 0.01 -0.10 -0.04 7.38 7.25 2dl7A16 PHE 10 HZ -0.00 -0.02 -0.07 -0.04 7.32 7.19 2dl7A16 VAL 11 H 0.08 0.38 0.34 -0.55 8.24 8.49 2dl7A16 VAL 11 HA 0.07 0.20 1.00 -0.75 4.13 4.65 2dl7A16 VAL 11 HB 0.06 0.01 -0.18 -0.04 2.12 1.98 2dl7A16 VAL 11 HG13 0.27 0.04 -0.37 -0.04 0.97 0.86 2dl7A16 VAL 11 HG23 -0.05 -0.03 -0.11 -0.04 0.95 0.72 2dl7A16 LYS 12 H -0.02 0.71 0.30 -0.55 8.42 8.86 2dl7A16 LYS 12 HA -0.12 0.24 0.87 -0.75 4.32 4.56 2dl7A16 LYS 12 HB2 -0.04 0.00 -0.03 -0.04 1.87 1.76 2dl7A16 LYS 12 HB3 -0.06 -0.02 0.05 -0.04 1.79 1.73 2dl7A16 LYS 12 HG2 -0.09 0.01 -0.26 -0.04 1.46 1.07 2dl7A16 LYS 12 HG3 -0.06 0.01 -0.17 -0.04 1.46 1.19 2dl7A16 LYS 12 HD2 -0.06 0.03 -0.11 -0.04 1.69 1.51 2dl7A16 LYS 12 HD3 -0.05 -0.01 -0.10 -0.04 1.68 1.48 2dl7A16 LYS 12 HE2 -0.08 0.01 -0.10 -0.04 2.99 2.78 2dl7A16 LYS 12 HE3 -0.10 -0.08 -0.31 -0.04 2.99 2.47 2dl7A16 ALA 13 H -0.23 0.58 0.19 -0.55 8.40 8.39 2dl7A16 ALA 13 HA -0.16 0.03 0.54 -0.75 4.34 4.00 2dl7A16 ALA 13 HB3 -0.31 -0.00 0.12 -0.04 1.41 1.17 2dl7A16 LEU 14 H -0.09 0.47 0.52 -0.55 8.37 8.73 2dl7A16 LEU 14 HA -0.27 -0.00 0.36 -0.75 4.35 3.68 2dl7A16 LEU 14 HB2 -0.22 0.11 0.13 -0.04 1.64 1.62 2dl7A16 LEU 14 HB3 -0.72 -0.05 0.05 -0.04 1.64 0.88 2dl7A16 LEU 14 HG -0.09 0.01 0.05 -0.04 1.64 1.56 2dl7A16 LEU 14 HD13 0.02 0.00 -0.19 -0.04 0.93 0.73 2dl7A16 LEU 14 HD23 -0.12 -0.02 -0.02 -0.04 0.89 0.69 2dl7A16 TYR 15 H 0.07 0.25 -0.10 -0.55 8.29 7.95 2dl7A16 TYR 15 HA 0.04 0.14 0.81 -0.75 4.56 4.80 2dl7A16 TYR 15 HB2 0.05 -0.04 -0.07 -0.04 3.06 2.97 2dl7A16 TYR 15 HB3 0.04 0.02 0.03 -0.04 2.98 3.03 2dl7A16 TYR 15 HD2 0.01 -0.01 -0.00 -0.04 7.15 7.11 2dl7A16 TYR 15 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 2dl7A16 ASP 16 H 0.17 0.10 0.04 -0.55 8.40 8.16 2dl7A16 ASP 16 HA 0.17 0.35 0.30 -0.75 4.63 4.69 2dl7A16 ASP 16 HB2 0.05 0.11 -0.05 -0.04 2.71 2.78 2dl7A16 ASP 16 HB3 0.07 -0.18 -0.06 -0.04 2.70 2.49 2dl7A16 TYR 17 H 0.06 0.38 0.37 -0.55 8.29 8.55 2dl7A16 TYR 17 HA -0.07 0.11 0.74 -0.75 4.56 4.58 2dl7A16 TYR 17 HB2 -0.14 0.03 0.12 -0.04 3.06 3.04 2dl7A16 TYR 17 HB3 -0.90 -0.04 0.19 -0.04 2.98 2.19 2dl7A16 TYR 17 HD2 -0.18 0.22 0.10 -0.04 7.15 7.25 2dl7A16 TYR 17 HE2 0.02 0.01 0.06 -0.04 6.85 6.90 2dl7A16 GLU 18 H -0.62 0.15 0.05 -0.55 8.60 7.64 2dl7A16 GLU 18 HA -0.25 0.20 0.88 -0.75 4.29 4.36 2dl7A16 GLU 18 HB2 -0.13 0.03 -0.08 -0.04 2.09 1.87 2dl7A16 GLU 18 HB3 -0.21 -0.04 0.14 -0.04 1.99 1.83 2dl7A16 GLU 18 HG2 -0.11 -0.04 -0.01 -0.04 2.34 2.14 2dl7A16 GLU 18 HG3 -0.16 0.15 -0.17 -0.04 2.34 2.11 2dl7A16 GLY 19 H -0.39 0.16 -0.23 -0.55 8.43 7.43 2dl7A16 GLY 19 HA2 -0.34 -0.08 0.28 -0.51 4.01 3.36 2dl7A16 GLY 19 HA3 -0.15 0.07 0.00 -0.51 4.01 3.43 2dl7A16 GLN 20 H -0.10 0.02 0.18 -0.55 8.47 8.03 2dl7A16 GLN 20 HA -0.08 0.17 0.51 -0.75 4.36 4.22 2dl7A16 GLN 20 HB2 -0.02 -0.10 0.15 -0.04 2.15 2.14 2dl7A16 GLN 20 HB3 -0.03 0.01 0.04 -0.04 2.02 2.01 2dl7A16 GLN 20 HG2 -0.08 0.05 0.09 -0.04 2.40 2.41 2dl7A16 GLN 20 HG3 -0.01 -0.03 0.06 -0.04 2.39 2.37 2dl7A16 GLN 20 HE21 -0.03 -0.02 0.02 -0.04 6.97 6.90 2dl7A16 GLN 20 HE22 -0.03 -0.00 0.01 -0.04 7.69 7.63 2dl7A16 THR 21 H -0.01 0.00 -0.00 -0.55 8.28 7.72 2dl7A16 THR 21 HA -0.01 0.30 0.76 -0.75 4.39 4.68 2dl7A16 THR 21 HB 0.01 -0.08 0.16 -0.04 4.32 4.36 2dl7A16 THR 21 HG23 -0.01 0.02 -0.25 -0.04 1.22 0.94 2dl7A16 ASP 22 H 0.01 0.16 0.13 -0.55 8.40 8.15 2dl7A16 ASP 22 HA 0.03 0.15 0.37 -0.75 4.63 4.42 2dl7A16 ASP 22 HB2 0.03 -0.05 0.08 -0.04 2.71 2.73 2dl7A16 ASP 22 HB3 0.03 0.08 0.09 -0.04 2.70 2.87 2dl7A16 ASP 23 H 0.03 -0.03 -0.18 -0.55 8.40 7.68 2dl7A16 ASP 23 HA 0.06 0.07 0.37 -0.75 4.63 4.37 2dl7A16 ASP 23 HB2 0.03 -0.07 0.02 -0.04 2.71 2.65 2dl7A16 ASP 23 HB3 0.04 0.00 0.02 -0.04 2.70 2.72 2dl7A16 GLU 24 H 0.06 0.05 -0.43 -0.55 8.60 7.73 2dl7A16 GLU 24 HA 0.18 0.07 0.73 -0.75 4.29 4.53 2dl7A16 GLU 24 HB2 0.05 -0.01 0.10 -0.04 2.09 2.19 2dl7A16 GLU 24 HB3 0.18 -0.03 0.22 -0.04 1.99 2.32 2dl7A16 GLU 24 HG2 0.10 -0.07 -0.01 -0.04 2.34 2.32 2dl7A16 GLU 24 HG3 0.10 -0.14 0.09 -0.04 2.34 2.35 2dl7A16 LEU 25 H 0.24 0.25 0.14 -0.55 8.37 8.46 2dl7A16 LEU 25 HA 0.12 0.29 0.81 -0.75 4.35 4.81 2dl7A16 LEU 25 HB2 0.32 -0.05 -0.39 -0.04 1.64 1.48 2dl7A16 LEU 25 HB3 0.33 -0.09 -0.16 -0.04 1.64 1.68 2dl7A16 LEU 25 HG 0.31 0.01 -0.23 -0.04 1.64 1.68 2dl7A16 LEU 25 HD13 0.22 0.11 -0.28 -0.04 0.93 0.94 2dl7A16 LEU 25 HD23 0.19 -0.02 -0.27 -0.04 0.89 0.75 2dl7A16 SER 26 H 0.03 0.28 0.02 -0.55 8.46 8.24 2dl7A16 SER 26 HA -0.42 0.09 0.91 -0.75 4.49 4.32 2dl7A16 SER 26 HB2 -0.02 0.03 0.09 -0.04 3.95 4.01 2dl7A16 SER 26 HB3 -0.12 0.13 0.03 -0.04 3.93 3.93 2dl7A16 PHE 27 H -0.86 0.20 0.20 -0.55 8.34 7.33 2dl7A16 PHE 27 HA -0.24 0.21 0.85 -0.75 4.62 4.69 2dl7A16 PHE 27 HB2 -0.48 0.05 -0.04 -0.04 3.15 2.64 2dl7A16 PHE 27 HB3 -0.98 0.03 -0.11 -0.04 3.06 1.96 2dl7A16 PHE 27 HD2 -0.17 0.11 -0.19 -0.04 7.28 6.99 2dl7A16 PHE 27 HE2 -0.14 0.01 -0.10 -0.04 7.38 7.10 2dl7A16 PHE 27 HZ -0.15 -0.13 -0.06 -0.04 7.32 6.95 2dl7A16 PRO 28 HA 0.06 0.10 0.37 -0.51 4.44 4.46 2dl7A16 PRO 28 HB2 0.05 0.04 0.03 -0.04 2.28 2.36 2dl7A16 PRO 28 HB3 0.07 0.05 0.07 -0.04 2.02 2.18 2dl7A16 PRO 28 HG2 0.05 0.03 -0.20 -0.04 2.03 1.87 2dl7A16 PRO 28 HG3 0.16 0.07 -0.01 -0.04 2.03 2.21 2dl7A16 PRO 28 HD2 -0.24 0.06 0.13 -0.04 3.68 3.59 2dl7A16 PRO 28 HD3 0.13 0.19 0.12 -0.04 3.65 4.06 2dl7A16 GLU 29 H 0.05 0.15 0.08 -0.55 8.60 8.32 2dl7A16 GLU 29 HA 0.04 0.10 0.45 -0.75 4.29 4.13 2dl7A16 GLU 29 HB2 0.05 -0.09 0.12 -0.04 2.09 2.14 2dl7A16 GLU 29 HB3 0.02 0.01 0.19 -0.04 1.99 2.17 2dl7A16 GLU 29 HG2 -0.03 0.03 -0.16 -0.04 2.34 2.15 2dl7A16 GLU 29 HG3 -0.02 0.13 0.01 -0.04 2.34 2.42 2dl7A16 GLY 30 H -0.04 0.42 0.14 -0.55 8.43 8.40 2dl7A16 GLY 30 HA2 -0.07 0.04 0.24 -0.51 4.01 3.71 2dl7A16 GLY 30 HA3 -0.04 0.14 0.74 -0.51 4.01 4.34 2dl7A16 ALA 31 H -0.13 0.15 0.09 -0.55 8.40 7.97 2dl7A16 ALA 31 HA -0.04 0.20 0.89 -0.75 4.34 4.64 2dl7A16 ALA 31 HB3 -0.29 0.01 -0.08 -0.04 1.41 1.01 2dl7A16 ILE 32 H 0.01 0.15 0.16 -0.55 8.25 8.02 2dl7A16 ILE 32 HA -0.08 0.26 0.82 -0.75 4.18 4.43 2dl7A16 ILE 32 HB 0.04 -0.03 0.09 -0.04 1.89 1.96 2dl7A16 ILE 32 HG12 -0.02 -0.00 -0.03 -0.04 1.49 1.39 2dl7A16 ILE 32 HG13 -0.04 0.02 -0.03 -0.04 1.21 1.12 2dl7A16 ILE 32 HG23 0.06 0.01 -0.11 -0.04 0.93 0.86 2dl7A16 ILE 32 HD13 -0.04 0.03 -0.17 -0.04 0.88 0.66 2dl7A16 ILE 33 H -0.02 0.40 0.34 -0.55 8.25 8.42 2dl7A16 ILE 33 HA 0.05 0.29 1.00 -0.75 4.18 4.76 2dl7A16 ILE 33 HB -0.27 -0.09 0.02 -0.04 1.89 1.51 2dl7A16 ILE 33 HG12 -0.40 0.07 -0.27 -0.04 1.49 0.84 2dl7A16 ILE 33 HG13 -0.54 0.01 -0.56 -0.04 1.21 0.07 2dl7A16 ILE 33 HG23 -0.18 0.00 -0.24 -0.04 0.93 0.47 2dl7A16 ILE 33 HD13 -1.25 -0.02 -0.19 -0.04 0.88 -0.63 2dl7A16 ARG 34 H 0.09 0.52 0.24 -0.55 8.46 8.76 2dl7A16 ARG 34 HA -0.42 0.26 0.92 -0.75 4.34 4.35 2dl7A16 ARG 34 HB2 0.31 0.01 0.06 -0.04 1.90 2.23 2dl7A16 ARG 34 HB3 0.07 -0.07 0.25 -0.04 1.80 2.01 2dl7A16 ARG 34 HG2 -0.13 0.03 -0.25 -0.04 1.67 1.29 2dl7A16 ARG 34 HG3 -0.35 0.07 -0.03 -0.04 1.67 1.32 2dl7A16 ARG 34 HD2 0.05 0.02 -0.03 -0.04 3.22 3.22 2dl7A16 ARG 34 HD3 0.16 -0.01 -0.01 -0.04 3.22 3.32 2dl7A16 ILE 35 H -0.33 0.53 0.20 -0.55 8.25 8.10 2dl7A16 ILE 35 HA 0.07 -0.05 0.32 -0.75 4.18 3.77 2dl7A16 ILE 35 HB -0.26 -0.09 0.20 -0.04 1.89 1.70 2dl7A16 ILE 35 HG12 -0.09 0.06 -0.32 -0.04 1.49 1.11 2dl7A16 ILE 35 HG13 -0.17 -0.00 -0.14 -0.04 1.21 0.86 2dl7A16 ILE 35 HG23 -0.21 0.01 -0.23 -0.04 0.93 0.46 2dl7A16 ILE 35 HD13 0.34 -0.01 -0.17 -0.04 0.88 1.00 2dl7A16 LEU 36 H 0.08 0.43 0.70 -0.55 8.37 9.03 2dl7A16 LEU 36 HA -0.03 0.13 0.79 -0.75 4.35 4.49 2dl7A16 LEU 36 HB2 0.08 0.03 -0.00 -0.04 1.64 1.72 2dl7A16 LEU 36 HB3 0.04 -0.03 -0.00 -0.04 1.64 1.60 2dl7A16 LEU 36 HG 0.05 0.03 0.16 -0.04 1.64 1.84 2dl7A16 LEU 36 HD13 0.07 -0.01 -0.19 -0.04 0.93 0.76 2dl7A16 LEU 36 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 2dl7A16 ASN 37 H 0.06 0.65 0.39 -0.55 8.53 9.08 2dl7A16 ASN 37 HA -0.04 0.18 0.73 -0.75 4.76 4.87 2dl7A16 ASN 37 HB2 0.02 0.07 -0.20 -0.04 2.88 2.74 2dl7A16 ASN 37 HB3 0.04 -0.06 0.04 -0.04 2.79 2.77 2dl7A16 ASN 37 HD21 0.01 0.03 -0.02 -0.04 7.03 7.01 2dl7A16 ASN 37 HD22 0.00 0.02 0.02 -0.04 7.74 7.75 2dl7A16 LYS 38 H -0.08 0.25 0.09 -0.55 8.42 8.13 2dl7A16 LYS 38 HA -0.00 0.13 0.96 -0.75 4.32 4.65 2dl7A16 LYS 38 HB2 -0.33 0.06 0.04 -0.04 1.87 1.60 2dl7A16 LYS 38 HB3 -0.60 0.08 0.18 -0.04 1.79 1.40 2dl7A16 LYS 38 HG2 -0.56 0.01 -0.16 -0.04 1.46 0.72 2dl7A16 LYS 38 HG3 -0.44 0.01 -0.27 -0.04 1.46 0.72 2dl7A16 LYS 38 HD2 -3.19 0.03 -0.03 -0.04 1.69 -1.54 2dl7A16 LYS 38 HD3 -1.53 -0.03 -0.08 -0.04 1.68 -0.00 2dl7A16 LYS 38 HE2 -0.59 0.02 -0.03 -0.04 2.99 2.35 2dl7A16 LYS 38 HE3 -0.94 0.02 -0.03 -0.04 2.99 2.00 2dl7A16 GLU 39 H 0.01 0.09 -0.03 -0.55 8.60 8.12 2dl7A16 GLU 39 HA 0.01 0.09 0.30 -0.75 4.29 3.93 2dl7A16 GLU 39 HB2 0.04 -0.03 0.04 -0.04 2.09 2.09 2dl7A16 GLU 39 HB3 0.03 0.03 -0.01 -0.04 1.99 2.00 2dl7A16 GLU 39 HG2 0.01 0.05 0.06 -0.04 2.34 2.42 2dl7A16 GLU 39 HG3 0.01 -0.07 0.07 -0.04 2.34 2.32 2dl7A16 ASN 40 H 0.13 -0.03 -0.66 -0.55 8.53 7.42 2dl7A16 ASN 40 HA 0.09 -0.09 0.37 -0.75 4.76 4.38 2dl7A16 ASN 40 HB2 0.19 0.12 0.22 -0.04 2.88 3.38 2dl7A16 ASN 40 HB3 0.40 0.15 0.16 -0.04 2.79 3.47 2dl7A16 ASN 40 HD21 0.47 0.21 -0.01 -0.04 7.03 7.65 2dl7A16 ASN 40 HD22 0.11 0.05 0.05 -0.04 7.74 7.90 2dl7A16 GLN 41 H 0.06 0.07 0.24 -0.55 8.47 8.29 2dl7A16 GLN 41 HA 0.05 0.22 0.66 -0.75 4.36 4.53 2dl7A16 GLN 41 HB2 0.03 0.08 0.20 -0.04 2.15 2.41 2dl7A16 GLN 41 HB3 0.03 -0.04 0.16 -0.04 2.02 2.12 2dl7A16 GLN 41 HG2 0.02 -0.02 0.09 -0.04 2.40 2.44 2dl7A16 GLN 41 HG3 0.03 0.01 0.14 -0.04 2.39 2.53 2dl7A16 GLN 41 HE21 0.01 -0.04 0.06 -0.04 6.97 6.96 2dl7A16 GLN 41 HE22 0.01 -0.02 0.02 -0.04 7.69 7.65 2dl7A16 ASP 42 H 0.11 0.17 -0.81 -0.55 8.40 7.32 2dl7A16 ASP 42 HA 0.07 -0.00 0.22 -0.75 4.63 4.17 2dl7A16 ASP 42 HB2 0.06 -0.01 -0.30 -0.04 2.71 2.42 2dl7A16 ASP 42 HB3 0.04 0.17 0.34 -0.04 2.70 3.21 2dl7A16 ASP 43 H 0.06 -0.17 -0.08 -0.55 8.40 7.66 2dl7A16 ASP 43 HA 0.02 0.32 0.85 -0.75 4.63 5.07 2dl7A16 ASP 43 HB2 0.02 0.07 -0.13 -0.04 2.71 2.64 2dl7A16 ASP 43 HB3 0.02 -0.10 -0.03 -0.04 2.70 2.55 2dl7A16 ASP 44 H 0.06 -0.26 0.08 -0.55 8.40 7.74 2dl7A16 ASP 44 HA 0.06 0.31 0.88 -0.75 4.63 5.13 2dl7A16 ASP 44 HB2 -0.01 0.02 -0.11 -0.04 2.71 2.57 2dl7A16 ASP 44 HB3 0.11 -0.17 0.09 -0.04 2.70 2.69 2dl7A16 GLY 45 H 0.10 -0.12 0.18 -0.55 8.43 8.05 2dl7A16 GLY 45 HA2 -0.14 0.02 0.27 -0.51 4.01 3.66 2dl7A16 GLY 45 HA3 -0.14 0.29 0.82 -0.51 4.01 4.48 2dl7A16 PHE 46 H 0.18 -0.13 0.11 -0.55 8.34 7.95 2dl7A16 PHE 46 HA -0.54 0.35 1.01 -0.75 4.62 4.69 2dl7A16 PHE 46 HB2 -0.11 -0.12 -0.02 -0.04 3.15 2.87 2dl7A16 PHE 46 HB3 -0.18 0.03 -0.04 -0.04 3.06 2.83 2dl7A16 PHE 46 HD2 -0.09 -0.18 -0.63 -0.04 7.28 6.33 2dl7A16 PHE 46 HE2 -0.04 0.08 -0.13 -0.04 7.38 7.25 2dl7A16 PHE 46 HZ -0.04 0.02 -0.05 -0.04 7.32 7.20 2dl7A16 TRP 47 H -0.79 0.39 0.32 -0.55 7.97 7.33 2dl7A16 TRP 47 HA -0.18 0.15 1.04 -0.75 4.62 4.88 2dl7A16 TRP 47 HB2 -0.95 -0.05 0.01 -0.04 3.23 2.19 2dl7A16 TRP 47 HB3 -0.15 0.06 0.12 -0.04 3.23 3.21 2dl7A16 TRP 47 HD1 -0.10 0.14 -0.08 -0.04 7.22 7.14 2dl7A16 TRP 47 HE1 -0.05 0.04 -0.06 -0.04 10.20 10.09 2dl7A16 TRP 47 HE3 0.13 -0.07 -0.10 -0.04 7.59 7.50 2dl7A16 TRP 47 HZ2 -0.03 0.02 -0.03 -0.04 7.44 7.35 2dl7A16 TRP 47 HZ3 0.04 -0.03 -0.09 -0.04 7.13 7.01 2dl7A16 TRP 47 HH2 -0.01 0.02 -0.03 -0.04 7.19 7.13 2dl7A16 GLU 48 H 0.18 0.76 0.44 -0.55 8.60 9.43 2dl7A16 GLU 48 HA 0.36 0.42 1.22 -0.75 4.29 5.54 2dl7A16 GLU 48 HB2 0.13 -0.03 -0.02 -0.04 2.09 2.13 2dl7A16 GLU 48 HB3 0.12 -0.10 0.25 -0.04 1.99 2.22 2dl7A16 GLU 48 HG2 0.16 -0.01 -0.15 -0.04 2.34 2.29 2dl7A16 GLU 48 HG3 0.16 0.10 -0.06 -0.04 2.34 2.49 2dl7A16 GLY 49 H 0.48 0.58 0.36 -0.55 8.43 9.30 2dl7A16 GLY 49 HA2 0.15 0.07 0.95 -0.51 4.01 4.67 2dl7A16 GLY 49 HA3 0.18 -0.00 0.15 -0.51 4.01 3.83 2dl7A16 GLU 50 H 0.08 0.41 0.27 -0.55 8.60 8.81 2dl7A16 GLU 50 HA 0.14 0.44 1.01 -0.75 4.29 5.12 2dl7A16 GLU 50 HB2 0.07 0.01 0.00 -0.04 2.09 2.14 2dl7A16 GLU 50 HB3 0.07 0.00 0.09 -0.04 1.99 2.12 2dl7A16 GLU 50 HG2 0.06 -0.16 -0.12 -0.04 2.34 2.08 2dl7A16 GLU 50 HG3 0.07 0.02 -0.20 -0.04 2.34 2.19 2dl7A16 PHE 51 H 0.17 0.37 0.31 -0.55 8.34 8.64 2dl7A16 PHE 51 HA 0.04 0.10 0.80 -0.75 4.62 4.81 2dl7A16 PHE 51 HB2 0.03 0.07 -0.07 -0.04 3.15 3.14 2dl7A16 PHE 51 HB3 0.11 0.07 -0.02 -0.04 3.06 3.18 2dl7A16 PHE 51 HD2 0.07 0.09 0.02 -0.04 7.28 7.42 2dl7A16 PHE 51 HE2 0.06 0.02 0.02 -0.04 7.38 7.44 2dl7A16 PHE 51 HZ 0.06 -0.01 -0.00 -0.04 7.32 7.34 2dl7A16 ASN 52 H -0.29 0.21 0.15 -0.55 8.53 8.05 2dl7A16 ASN 52 HA -0.27 0.03 0.34 -0.75 4.76 4.10 2dl7A16 ASN 52 HB2 -1.27 -0.02 0.03 -0.04 2.88 1.57 2dl7A16 ASN 52 HB3 -0.82 0.13 -0.02 -0.04 2.79 2.04 2dl7A16 ASN 52 HD21 -0.22 0.03 0.04 -0.04 7.03 6.84 2dl7A16 ASN 52 HD22 -0.12 -0.01 0.05 -0.04 7.74 7.63 2dl7A16 GLY 53 H -0.08 -0.12 -0.68 -0.55 8.43 7.01 2dl7A16 GLY 53 HA2 -0.01 -0.06 0.23 -0.51 4.01 3.66 2dl7A16 GLY 53 HA3 -0.05 0.14 0.63 -0.51 4.01 4.22 2dl7A16 ARG 54 H 0.04 -0.13 0.06 -0.55 8.46 7.87 2dl7A16 ARG 54 HA 0.06 0.13 0.89 -0.75 4.34 4.67 2dl7A16 ARG 54 HB2 0.21 0.09 0.13 -0.04 1.90 2.28 2dl7A16 ARG 54 HB3 0.16 0.00 0.01 -0.04 1.80 1.93 2dl7A16 ARG 54 HG2 0.05 0.07 0.03 -0.04 1.67 1.78 2dl7A16 ARG 54 HG3 0.01 0.08 -0.33 -0.04 1.67 1.38 2dl7A16 ARG 54 HD2 0.08 -0.02 -0.02 -0.04 3.22 3.22 2dl7A16 ARG 54 HD3 0.19 -0.01 -0.00 -0.04 3.22 3.36 2dl7A16 ILE 55 H 0.08 0.20 0.17 -0.55 8.25 8.15 2dl7A16 ILE 55 HA 0.14 0.29 1.04 -0.75 4.18 4.90 2dl7A16 ILE 55 HB 0.08 0.01 0.08 -0.04 1.89 2.02 2dl7A16 ILE 55 HG12 0.08 -0.02 -0.13 -0.04 1.49 1.38 2dl7A16 ILE 55 HG13 0.07 -0.09 -0.17 -0.04 1.21 0.97 2dl7A16 ILE 55 HG23 0.10 0.01 -0.12 -0.04 0.93 0.88 2dl7A16 ILE 55 HD13 0.05 0.01 -0.05 -0.04 0.88 0.84 2dl7A16 GLY 56 H 0.20 0.34 0.32 -0.55 8.43 8.75 2dl7A16 GLY 56 HA2 0.15 0.19 0.48 -0.51 4.01 4.32 2dl7A16 GLY 56 HA3 0.18 0.24 -0.02 -0.51 4.01 3.89 2dl7A16 VAL 57 H 0.20 0.57 0.50 -0.55 8.24 8.97 2dl7A16 VAL 57 HA 0.31 0.36 1.14 -0.75 4.13 5.18 2dl7A16 VAL 57 HB 0.16 -0.02 -0.04 -0.04 2.12 2.17 2dl7A16 VAL 57 HG13 0.10 -0.02 -0.17 -0.04 0.97 0.84 2dl7A16 VAL 57 HG23 0.12 0.01 -0.13 -0.04 0.95 0.91 2dl7A16 PHE 58 H -0.11 0.60 0.41 -0.55 8.34 8.68 2dl7A16 PHE 58 HA 0.16 0.23 0.99 -0.75 4.62 5.24 2dl7A16 PHE 58 HB2 -0.00 -0.14 0.11 -0.04 3.15 3.08 2dl7A16 PHE 58 HB3 0.26 0.11 -0.03 -0.04 3.06 3.36 2dl7A16 PHE 58 HD2 0.09 -0.08 -0.06 -0.04 7.28 7.18 2dl7A16 PHE 58 HE2 0.24 -0.05 -0.24 -0.04 7.38 7.29 2dl7A16 PHE 58 HZ 0.28 0.00 -0.28 -0.04 7.32 7.28 2dl7A16 PRO 59 HA -2.28 0.17 0.39 -0.51 4.44 2.21 2dl7A16 PRO 59 HB2 -0.51 0.06 0.10 -0.04 2.28 1.89 2dl7A16 PRO 59 HB3 -0.52 0.09 0.12 -0.04 2.02 1.66 2dl7A16 PRO 59 HG2 -0.40 -0.22 0.11 -0.04 2.03 1.48 2dl7A16 PRO 59 HG3 -0.42 0.13 0.10 -0.04 2.03 1.79 2dl7A16 PRO 59 HD2 -0.23 0.09 0.28 -0.04 3.68 3.77 2dl7A16 PRO 59 HD3 -0.04 0.20 0.23 -0.04 3.65 3.99 2dl7A16 SER 60 H -0.17 -0.04 -0.56 -0.55 8.46 7.15 2dl7A16 SER 60 HA -0.01 -0.06 0.22 -0.75 4.49 3.88 2dl7A16 SER 60 HB2 -1.34 -0.13 -0.08 -0.04 3.95 2.36 2dl7A16 SER 60 HB3 -1.14 0.42 -0.06 -0.04 3.93 3.12 2dl7A16 VAL 61 H -0.26 -0.18 -0.50 -0.55 8.24 6.75 2dl7A16 VAL 61 HA -0.16 0.30 0.93 -0.75 4.13 4.45 2dl7A16 VAL 61 HB -0.13 0.02 0.04 -0.04 2.12 2.02 2dl7A16 VAL 61 HG13 -0.30 0.05 -0.08 -0.04 0.97 0.60 2dl7A16 VAL 61 HG23 -0.19 -0.04 -0.07 -0.04 0.95 0.61 2dl7A16 LEU 62 H -0.12 -0.09 0.07 -0.55 8.37 7.68 2dl7A16 LEU 62 HA 0.12 0.20 0.56 -0.75 4.35 4.47 2dl7A16 LEU 62 HB2 0.01 -0.04 0.05 -0.04 1.64 1.61 2dl7A16 LEU 62 HB3 0.18 0.05 0.12 -0.04 1.64 1.95 2dl7A16 LEU 62 HG -0.18 -0.10 0.03 -0.04 1.64 1.34 2dl7A16 LEU 62 HD13 -0.29 0.02 -0.02 -0.04 0.93 0.60 2dl7A16 LEU 62 HD23 0.02 0.02 -0.05 -0.04 0.89 0.84 2dl7A16 VAL 63 H -0.01 -0.03 -0.52 -0.55 8.24 7.13 2dl7A16 VAL 63 HA -0.05 0.20 1.01 -0.75 4.13 4.53 2dl7A16 VAL 63 HB -0.08 -0.00 -0.30 -0.04 2.12 1.70 2dl7A16 VAL 63 HG13 -0.20 -0.03 -0.29 -0.04 0.97 0.41 2dl7A16 VAL 63 HG23 0.14 -0.01 -0.26 -0.04 0.95 0.77 2dl7A16 GLU 64 H -0.03 0.63 0.31 -0.55 8.60 8.97 2dl7A16 GLU 64 HA 0.03 0.22 0.95 -0.75 4.29 4.74 2dl7A16 GLU 64 HB2 0.00 0.04 0.06 -0.04 2.09 2.16 2dl7A16 GLU 64 HB3 -0.02 0.03 -0.06 -0.04 1.99 1.89 2dl7A16 GLU 64 HG2 -0.04 0.02 0.08 -0.04 2.34 2.36 2dl7A16 GLU 64 HG3 -0.01 -0.04 -0.31 -0.04 2.34 1.95 2dl7A16 GLU 65 H 0.06 0.19 0.15 -0.55 8.60 8.45 2dl7A16 GLU 65 HA 0.10 0.06 0.53 -0.75 4.29 4.22 2dl7A16 GLU 65 HB2 0.06 0.00 0.17 -0.04 2.09 2.29 2dl7A16 GLU 65 HB3 0.07 0.05 -0.03 -0.04 1.99 2.04 2dl7A16 GLU 65 HG2 0.15 0.02 0.02 -0.04 2.34 2.48 2dl7A16 GLU 65 HG3 0.19 -0.03 0.03 -0.04 2.34 2.49 2dl7A16 LEU 66 H 0.07 0.36 0.34 -0.55 8.37 8.60 2dl7A16 LEU 66 HA 0.02 0.07 0.47 -0.75 4.35 4.15 2dl7A16 LEU 66 HB2 0.08 0.11 0.21 -0.04 1.64 1.99 2dl7A16 LEU 66 HB3 0.02 -0.00 0.08 -0.04 1.64 1.70 2dl7A16 LEU 66 HG 0.02 -0.03 -0.05 -0.04 1.64 1.54 2dl7A16 LEU 66 HD13 0.04 -0.02 -0.30 -0.04 0.93 0.62 2dl7A16 LEU 66 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.76 2dl7A16 SER 67 H 0.02 0.41 0.22 -0.55 8.46 8.56 2dl7A16 SER 67 HA 0.02 0.16 0.91 -0.75 4.49 4.83 2dl7A16 SER 67 HB2 0.02 0.00 0.17 -0.04 3.95 4.10 2dl7A16 SER 67 HB3 0.02 0.04 -0.00 -0.04 3.93 3.94 2dl7A16 SER 68 H 0.01 0.25 0.01 -0.55 8.46 8.18 2dl7A16 SER 68 HA -0.00 0.15 0.96 -0.75 4.49 4.84 2dl7A16 SER 68 HB2 -0.01 0.01 0.10 -0.04 3.95 4.01 2dl7A16 SER 68 HB3 -0.01 0.01 0.07 -0.04 3.93 3.96 2dl7A16 GLY 69 H 0.00 0.15 -0.02 -0.55 8.43 8.01 2dl7A16 GLY 69 HA2 0.00 0.01 0.36 -0.51 4.01 3.86 2dl7A16 GLY 69 HA3 -0.00 0.20 0.81 -0.51 4.01 4.51 2dl7A16 PRO 70 HA 0.00 0.11 0.39 -0.51 4.44 4.43 2dl7A16 PRO 70 HB2 0.00 0.06 -0.04 -0.04 2.28 2.26 2dl7A16 PRO 70 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 2dl7A16 PRO 70 HG2 0.00 -0.17 -0.01 -0.04 2.03 1.81 2dl7A16 PRO 70 HG3 0.00 0.13 0.05 -0.04 2.03 2.17 2dl7A16 PRO 70 HD2 0.00 0.12 0.20 -0.04 3.68 3.96 2dl7A16 PRO 70 HD3 0.00 0.14 0.16 -0.04 3.65 3.91 2dl7A16 SER 71 H 0.00 0.14 0.07 -0.55 8.46 8.13 2dl7A16 SER 71 HA 0.00 0.09 0.40 -0.75 4.49 4.23 2dl7A16 SER 71 HB2 0.00 0.05 0.06 -0.04 3.95 4.02 2dl7A16 SER 71 HB3 0.00 0.01 0.11 -0.04 3.93 4.02 2dl7A16 SER 72 H 0.00 0.38 0.32 -0.55 8.46 8.62 2dl7A16 SER 72 HA 0.00 0.03 0.30 -0.75 4.49 4.06 2dl7A16 SER 72 HB2 0.00 0.15 -0.16 -0.04 3.95 3.90 2dl7A16 SER 72 HB3 0.00 -0.01 0.20 -0.04 3.93 4.07 2dl7A16 GLY 73 H 0.00 0.20 -0.58 -0.55 8.43 7.50 2dl7A16 GLY 73 HA2 0.00 0.25 0.49 -0.51 4.01 4.24 2dl7A16 GLY 73 HA3 0.00 -0.02 -0.00 -0.51 4.01 3.47