============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 13 0.840 -13.242 -9.619 4.035 -99.200 -91.000 HIS 16 0.900 -6.736 -16.011 4.411 -99.200 -91.000 TYR 23 0.840 4.197 -12.994 7.572 -99.200 -91.000 TYR 24 0.840 6.021 -3.796 2.461 -99.200 -91.000 PHE 48 1.000 -2.879 -12.379 -4.441 -99.200 -91.000 TRP 52 1.040 -0.772 -7.463 -0.956 -99.200 -91.000 TRP6 52 1.020 0.547 -7.251 0.989 -99.200 -91.000 PHE 53 1.000 5.195 -8.788 1.025 -99.200 -91.000 TYR 59 0.840 -0.936 0.852 -3.903 -99.200 -91.000 TYR 61 0.840 9.759 4.799 -5.617 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2da7A5 GLY 1 HA2 -0.01 -0.01 0.07 -0.51 4.01 3.54 2da7A5 GLY 1 HA3 -0.01 -0.10 0.12 -0.51 4.01 3.51 2da7A5 SER 2 H -0.01 0.08 0.02 -0.55 8.46 8.01 2da7A5 SER 2 HA -0.00 0.09 0.43 -0.75 4.49 4.25 2da7A5 SER 2 HB2 -0.00 -0.03 0.16 -0.04 3.95 4.03 2da7A5 SER 2 HB3 -0.00 0.02 -0.01 -0.04 3.93 3.89 2da7A5 SER 3 H -0.01 0.12 -0.06 -0.55 8.46 7.97 2da7A5 SER 3 HA -0.00 0.13 0.76 -0.75 4.49 4.62 2da7A5 SER 3 HB2 -0.00 -0.01 0.02 -0.04 3.95 3.91 2da7A5 SER 3 HB3 -0.00 0.02 -0.17 -0.04 3.93 3.73 2da7A5 GLY 4 H -0.01 0.13 -0.06 -0.55 8.43 7.94 2da7A5 GLY 4 HA2 -0.01 0.02 0.20 -0.51 4.01 3.72 2da7A5 GLY 4 HA3 -0.01 0.16 0.48 -0.51 4.01 4.14 2da7A5 SER 5 H -0.01 0.06 0.09 -0.55 8.46 8.06 2da7A5 SER 5 HA -0.01 0.14 0.41 -0.75 4.49 4.28 2da7A5 SER 5 HB2 -0.00 -0.05 0.19 -0.04 3.95 4.04 2da7A5 SER 5 HB3 -0.00 0.03 0.01 -0.04 3.93 3.92 2da7A5 SER 6 H -0.01 0.12 0.02 -0.55 8.46 8.04 2da7A5 SER 6 HA -0.01 0.19 0.81 -0.75 4.49 4.73 2da7A5 SER 6 HB2 -0.00 -0.04 0.03 -0.04 3.95 3.90 2da7A5 SER 6 HB3 -0.01 0.00 -0.03 -0.04 3.93 3.85 2da7A5 GLY 7 H -0.01 0.12 0.07 -0.55 8.43 8.06 2da7A5 GLY 7 HA2 -0.01 0.00 0.29 -0.51 4.01 3.78 2da7A5 GLY 7 HA3 -0.01 0.20 0.94 -0.51 4.01 4.64 2da7A5 SER 8 H -0.01 0.11 0.17 -0.55 8.46 8.19 2da7A5 SER 8 HA -0.01 0.22 0.90 -0.75 4.49 4.84 2da7A5 SER 8 HB2 -0.01 -0.06 0.06 -0.04 3.95 3.90 2da7A5 SER 8 HB3 -0.02 0.08 0.03 -0.04 3.93 3.98 2da7A5 PRO 9 HA -0.02 0.07 0.41 -0.51 4.44 4.39 2da7A5 PRO 9 HB2 -0.03 0.03 0.04 -0.04 2.28 2.27 2da7A5 PRO 9 HB3 -0.02 0.03 0.10 -0.04 2.02 2.09 2da7A5 PRO 9 HG2 -0.03 0.01 -0.05 -0.04 2.03 1.93 2da7A5 PRO 9 HG3 -0.02 0.05 0.04 -0.04 2.03 2.05 2da7A5 PRO 9 HD2 -0.02 0.12 0.20 -0.04 3.68 3.94 2da7A5 PRO 9 HD3 -0.02 0.17 0.14 -0.04 3.65 3.91 2da7A5 ILE 10 H -0.03 0.16 0.18 -0.55 8.25 8.01 2da7A5 ILE 10 HA -0.03 0.21 0.92 -0.75 4.18 4.53 2da7A5 ILE 10 HB -0.02 -0.03 0.08 -0.04 1.89 1.88 2da7A5 ILE 10 HG12 -0.02 -0.04 -0.25 -0.04 1.49 1.14 2da7A5 ILE 10 HG13 -0.01 -0.01 -0.04 -0.04 1.21 1.11 2da7A5 ILE 10 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.75 2da7A5 ILE 10 HD13 -0.02 0.04 -0.05 -0.04 0.88 0.81 2da7A5 ASN 11 H -0.05 0.26 0.07 -0.55 8.53 8.27 2da7A5 ASN 11 HA -0.13 0.24 1.00 -0.75 4.76 5.12 2da7A5 ASN 11 HB2 -0.08 0.09 0.08 -0.04 2.88 2.94 2da7A5 ASN 11 HB3 -0.16 -0.37 0.00 -0.04 2.79 2.22 2da7A5 ASN 11 HD21 -0.08 -0.01 -0.19 -0.04 7.03 6.71 2da7A5 ASN 11 HD22 -0.07 0.07 -0.12 -0.04 7.74 7.58 2da7A5 PRO 12 HA 0.02 0.17 0.47 -0.51 4.44 4.60 2da7A5 PRO 12 HB2 0.08 0.08 0.01 -0.04 2.28 2.41 2da7A5 PRO 12 HB3 0.03 0.08 0.10 -0.04 2.02 2.19 2da7A5 PRO 12 HG2 0.03 -0.10 0.18 -0.04 2.03 2.10 2da7A5 PRO 12 HG3 0.03 0.13 0.10 -0.04 2.03 2.25 2da7A5 PRO 12 HD2 -0.21 0.06 0.30 -0.04 3.68 3.79 2da7A5 PRO 12 HD3 -0.06 0.27 0.05 -0.04 3.65 3.87 2da7A5 TYR 13 H -0.25 0.03 0.09 -0.55 8.29 7.62 2da7A5 TYR 13 HA -0.03 0.30 0.94 -0.75 4.56 5.01 2da7A5 TYR 13 HB2 -0.06 0.06 0.05 -0.04 3.06 3.07 2da7A5 TYR 13 HB3 -0.05 0.05 -0.02 -0.04 2.98 2.92 2da7A5 TYR 13 HD2 -0.01 0.01 -0.17 -0.04 7.15 6.94 2da7A5 TYR 13 HE2 -0.00 0.04 -0.00 -0.04 6.85 6.84 2da7A5 LYS 14 H -0.82 -0.01 0.07 -0.55 8.42 7.11 2da7A5 LYS 14 HA -0.11 0.13 0.39 -0.75 4.32 3.97 2da7A5 LYS 14 HB2 -0.38 -0.07 0.13 -0.04 1.87 1.51 2da7A5 LYS 14 HB3 -0.17 0.08 -0.02 -0.04 1.79 1.63 2da7A5 LYS 14 HG2 -0.15 0.04 0.06 -0.04 1.46 1.37 2da7A5 LYS 14 HG3 -0.86 -0.03 0.08 -0.04 1.46 0.61 2da7A5 LYS 14 HD2 -0.16 0.02 0.02 -0.04 1.69 1.52 2da7A5 LYS 14 HD3 -0.08 0.03 0.01 -0.04 1.68 1.61 2da7A5 LYS 14 HE2 -0.02 0.04 0.01 -0.04 2.99 2.98 2da7A5 LYS 14 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 2da7A5 ASP 15 H -0.09 0.06 -0.53 -0.55 8.40 7.30 2da7A5 ASP 15 HA -0.05 0.05 0.38 -0.75 4.63 4.25 2da7A5 ASP 15 HB2 -0.05 -0.00 0.12 -0.04 2.71 2.74 2da7A5 ASP 15 HB3 0.01 0.10 0.01 -0.04 2.70 2.79 2da7A5 HIS 16 H 0.18 0.16 -0.28 -0.55 8.41 7.92 2da7A5 HIS 16 HA -0.05 0.05 0.30 -0.75 4.63 4.19 2da7A5 HIS 16 HB2 -0.01 0.12 0.13 -0.04 3.26 3.46 2da7A5 HIS 16 HB3 -0.07 -0.02 -0.04 -0.04 3.20 3.03 2da7A5 HIS 16 HD2 -0.06 -0.08 -0.02 -0.04 6.97 6.75 2da7A5 HIS 16 HE1 -0.02 -0.01 0.09 -0.04 7.75 7.77 2da7A5 MET 17 H 0.05 0.20 -0.64 -0.55 8.47 7.53 2da7A5 MET 17 HA -0.14 0.07 0.50 -0.75 4.52 4.20 2da7A5 MET 17 HB2 0.05 0.08 0.15 -0.04 2.15 2.38 2da7A5 MET 17 HB3 0.04 0.00 -0.03 -0.04 2.03 2.01 2da7A5 MET 17 HG2 0.12 -0.02 -0.02 -0.04 2.63 2.67 2da7A5 MET 17 HG3 0.07 0.00 -0.01 -0.04 2.56 2.58 2da7A5 MET 17 HE3 -0.14 0.01 -0.11 -0.04 2.10 1.82 2da7A5 SER 18 H -0.02 0.57 0.13 -0.55 8.46 8.59 2da7A5 SER 18 HA -0.00 0.00 0.35 -0.75 4.49 4.09 2da7A5 SER 18 HB2 -0.05 0.02 0.21 -0.04 3.95 4.10 2da7A5 SER 18 HB3 -0.04 -0.01 0.00 -0.04 3.93 3.85 2da7A5 VAL 19 H -0.07 0.55 -0.10 -0.55 8.24 8.07 2da7A5 VAL 19 HA -0.15 -0.01 0.32 -0.75 4.13 3.53 2da7A5 VAL 19 HB -0.11 -0.02 0.03 -0.04 2.12 1.99 2da7A5 VAL 19 HG13 -0.10 -0.02 -0.11 -0.04 0.97 0.70 2da7A5 VAL 19 HG23 -0.08 -0.01 -0.11 -0.04 0.95 0.71 2da7A5 LEU 20 H -0.11 0.39 -0.39 -0.55 8.37 7.71 2da7A5 LEU 20 HA 0.16 -0.04 0.43 -0.75 4.35 4.14 2da7A5 LEU 20 HB2 -0.61 0.26 0.20 -0.04 1.64 1.44 2da7A5 LEU 20 HB3 -1.38 -0.09 0.05 -0.04 1.64 0.17 2da7A5 LEU 20 HG -0.26 0.38 0.21 -0.04 1.64 1.93 2da7A5 LEU 20 HD13 -1.02 -0.04 0.00 -0.04 0.93 -0.17 2da7A5 LEU 20 HD23 -0.03 -0.04 -0.01 -0.04 0.89 0.77 2da7A5 LYS 21 H 0.02 0.59 -0.08 -0.55 8.42 8.40 2da7A5 LYS 21 HA 0.29 0.01 0.46 -0.75 4.32 4.33 2da7A5 LYS 21 HB2 0.05 0.19 0.20 -0.04 1.87 2.28 2da7A5 LYS 21 HB3 0.06 -0.06 0.03 -0.04 1.79 1.78 2da7A5 LYS 21 HG2 0.07 -0.03 0.01 -0.04 1.46 1.46 2da7A5 LYS 21 HG3 0.20 -0.01 0.02 -0.04 1.46 1.63 2da7A5 LYS 21 HD2 0.13 0.23 -0.08 -0.04 1.69 1.94 2da7A5 LYS 21 HD3 0.08 -0.09 -0.16 -0.04 1.68 1.47 2da7A5 LYS 21 HE2 0.15 -0.03 -0.06 -0.04 2.99 3.00 2da7A5 LYS 21 HE3 0.40 0.01 -0.05 -0.04 2.99 3.30 2da7A5 ALA 22 H -0.01 0.48 -0.35 -0.55 8.40 7.97 2da7A5 ALA 22 HA 0.01 0.04 0.49 -0.75 4.34 4.13 2da7A5 ALA 22 HB3 -0.18 0.05 0.07 -0.04 1.41 1.31 2da7A5 TYR 23 H 0.06 0.41 -0.07 -0.55 8.29 8.14 2da7A5 TYR 23 HA 0.14 0.02 0.44 -0.75 4.56 4.40 2da7A5 TYR 23 HB2 0.36 0.15 0.16 -0.04 3.06 3.69 2da7A5 TYR 23 HB3 0.28 -0.07 -0.00 -0.04 2.98 3.15 2da7A5 TYR 23 HD2 0.10 0.01 -0.01 -0.04 7.15 7.20 2da7A5 TYR 23 HE2 0.02 0.01 -0.04 -0.04 6.85 6.80 2da7A5 TYR 24 H 0.47 0.32 -0.22 -0.55 8.29 8.32 2da7A5 TYR 24 HA 0.42 0.37 0.58 -0.75 4.56 5.18 2da7A5 TYR 24 HB2 0.15 -0.01 0.11 -0.04 3.06 3.27 2da7A5 TYR 24 HB3 0.12 -0.03 0.09 -0.04 2.98 3.13 2da7A5 TYR 24 HD2 -0.23 -0.06 -0.26 -0.04 7.15 6.57 2da7A5 TYR 24 HE2 0.03 -0.02 0.04 -0.04 6.85 6.86 2da7A5 ALA 25 H 0.28 0.48 -0.07 -0.55 8.40 8.54 2da7A5 ALA 25 HA 0.18 -0.03 0.27 -0.75 4.34 4.01 2da7A5 ALA 25 HB3 0.09 0.05 0.11 -0.04 1.41 1.61 2da7A5 MET 26 H 0.15 0.25 -0.56 -0.55 8.47 7.76 2da7A5 MET 26 HA 0.07 0.01 0.47 -0.75 4.52 4.32 2da7A5 MET 26 HB2 0.12 0.08 0.07 -0.04 2.15 2.38 2da7A5 MET 26 HB3 0.07 -0.09 -0.00 -0.04 2.03 1.96 2da7A5 MET 26 HG2 0.05 -0.06 -0.00 -0.04 2.63 2.57 2da7A5 MET 26 HG3 0.07 0.16 0.05 -0.04 2.56 2.80 2da7A5 MET 26 HE3 0.13 0.06 0.00 -0.04 2.10 2.24 2da7A5 ASN 27 H 0.13 0.36 -0.13 -0.55 8.53 8.35 2da7A5 ASN 27 HA 0.02 0.07 0.92 -0.75 4.76 5.02 2da7A5 ASN 27 HB2 0.04 -0.06 -0.09 -0.04 2.88 2.73 2da7A5 ASN 27 HB3 0.01 0.03 -0.01 -0.04 2.79 2.78 2da7A5 ASN 27 HD21 -0.04 -0.11 -0.10 -0.04 7.03 6.74 2da7A5 ASN 27 HD22 -0.04 0.07 -0.09 -0.04 7.74 7.63 2da7A5 MET 28 H -0.02 0.08 0.07 -0.55 8.47 8.06 2da7A5 MET 28 HA -0.34 0.15 0.42 -0.75 4.52 3.99 2da7A5 MET 28 HB2 -0.01 -0.11 0.13 -0.04 2.15 2.12 2da7A5 MET 28 HB3 0.08 0.01 0.02 -0.04 2.03 2.10 2da7A5 MET 28 HG2 0.06 0.04 0.04 -0.04 2.63 2.74 2da7A5 MET 28 HG3 0.05 -0.04 0.05 -0.04 2.56 2.58 2da7A5 MET 28 HE3 0.23 0.02 -0.16 -0.04 2.10 2.15 2da7A5 GLU 29 H -0.10 0.05 -0.05 -0.55 8.60 7.96 2da7A5 GLU 29 HA -0.16 0.26 0.93 -0.75 4.29 4.57 2da7A5 GLU 29 HB2 -0.04 -0.07 0.13 -0.04 2.09 2.07 2da7A5 GLU 29 HB3 -0.05 0.03 0.03 -0.04 1.99 1.96 2da7A5 GLU 29 HG2 0.00 0.05 -0.02 -0.04 2.34 2.33 2da7A5 GLU 29 HG3 0.00 -0.00 -0.26 -0.04 2.34 2.04 2da7A5 PRO 30 HA -0.13 0.07 0.37 -0.51 4.44 4.24 2da7A5 PRO 30 HB2 -0.29 -0.15 0.00 -0.04 2.28 1.79 2da7A5 PRO 30 HB3 -0.24 0.12 0.01 -0.04 2.02 1.87 2da7A5 PRO 30 HG2 -0.61 -0.05 -0.07 -0.04 2.03 1.26 2da7A5 PRO 30 HG3 -1.40 0.09 -0.05 -0.04 2.03 0.63 2da7A5 PRO 30 HD2 -0.29 0.10 0.17 -0.04 3.68 3.62 2da7A5 PRO 30 HD3 -0.31 0.39 -0.13 -0.04 3.65 3.56 2da7A5 ASN 31 H -0.11 0.07 0.20 -0.55 8.53 8.14 2da7A5 ASN 31 HA -0.08 0.33 0.91 -0.75 4.76 5.18 2da7A5 ASN 31 HB2 -0.05 -0.09 0.11 -0.04 2.88 2.82 2da7A5 ASN 31 HB3 -0.05 0.18 0.06 -0.04 2.79 2.94 2da7A5 ASN 31 HD21 -0.05 0.14 0.01 -0.04 7.03 7.09 2da7A5 ASN 31 HD22 -0.04 0.07 0.05 -0.04 7.74 7.78 2da7A5 SER 32 H -0.05 0.26 0.15 -0.55 8.46 8.27 2da7A5 SER 32 HA -0.06 0.08 0.30 -0.75 4.49 4.07 2da7A5 SER 32 HB2 -0.03 0.05 0.02 -0.04 3.95 3.95 2da7A5 SER 32 HB3 -0.03 0.07 0.13 -0.04 3.93 4.06 2da7A5 ASP 33 H -0.05 0.02 -0.49 -0.55 8.40 7.33 2da7A5 ASP 33 HA -0.04 0.10 0.44 -0.75 4.63 4.37 2da7A5 ASP 33 HB2 -0.04 -0.06 0.07 -0.04 2.71 2.64 2da7A5 ASP 33 HB3 -0.04 0.07 -0.04 -0.04 2.70 2.65 2da7A5 GLU 34 H -0.08 0.06 -0.03 -0.55 8.60 8.00 2da7A5 GLU 34 HA -0.12 0.07 0.46 -0.75 4.29 3.95 2da7A5 GLU 34 HB2 -0.15 -0.16 0.24 -0.04 2.09 1.99 2da7A5 GLU 34 HB3 -0.16 0.10 0.02 -0.04 1.99 1.91 2da7A5 GLU 34 HG2 -0.06 -0.08 0.10 -0.04 2.34 2.25 2da7A5 GLU 34 HG3 -0.06 0.05 0.09 -0.04 2.34 2.38 2da7A5 LEU 35 H -0.16 0.52 -0.09 -0.55 8.37 8.09 2da7A5 LEU 35 HA -0.22 0.04 0.24 -0.75 4.35 3.66 2da7A5 LEU 35 HB2 -0.10 0.03 -0.08 -0.04 1.64 1.44 2da7A5 LEU 35 HB3 -0.06 0.00 -0.13 -0.04 1.64 1.41 2da7A5 LEU 35 HG -0.28 -0.01 -0.22 -0.04 1.64 1.09 2da7A5 LEU 35 HD13 -0.08 0.00 -0.13 -0.04 0.93 0.68 2da7A5 LEU 35 HD23 -0.27 0.01 -0.10 -0.04 0.89 0.48 2da7A5 LEU 36 H -0.07 0.38 -0.44 -0.55 8.37 7.69 2da7A5 LEU 36 HA -0.02 -0.05 0.39 -0.75 4.35 3.91 2da7A5 LEU 36 HB2 -0.03 0.04 0.15 -0.04 1.64 1.76 2da7A5 LEU 36 HB3 -0.04 0.14 0.21 -0.04 1.64 1.90 2da7A5 LEU 36 HG -0.02 0.01 -0.16 -0.04 1.64 1.43 2da7A5 LEU 36 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.88 2da7A5 LEU 36 HD23 -0.02 0.00 0.02 -0.04 0.89 0.85 2da7A5 LYS 37 H -0.08 0.41 0.06 -0.55 8.42 8.25 2da7A5 LYS 37 HA -0.05 -0.02 0.41 -0.75 4.32 3.90 2da7A5 LYS 37 HB2 -0.14 0.13 0.25 -0.04 1.87 2.08 2da7A5 LYS 37 HB3 -0.14 -0.01 0.01 -0.04 1.79 1.60 2da7A5 LYS 37 HG2 -0.04 -0.03 0.11 -0.04 1.46 1.46 2da7A5 LYS 37 HG3 -0.05 0.01 0.06 -0.04 1.46 1.44 2da7A5 LYS 37 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 2da7A5 LYS 37 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 2da7A5 LYS 37 HE2 -0.02 -0.09 0.11 -0.04 2.99 2.95 2da7A5 LYS 37 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98 2da7A5 ILE 38 H -0.24 0.68 -0.29 -0.55 8.25 7.86 2da7A5 ILE 38 HA -0.47 -0.01 0.36 -0.75 4.18 3.31 2da7A5 ILE 38 HB -0.05 0.23 0.11 -0.04 1.89 2.14 2da7A5 ILE 38 HG12 -0.85 -0.02 -0.02 -0.04 1.49 0.57 2da7A5 ILE 38 HG13 -0.54 0.07 -0.07 -0.04 1.21 0.62 2da7A5 ILE 38 HG23 0.28 -0.02 -0.07 -0.04 0.93 1.08 2da7A5 ILE 38 HD13 -0.16 -0.04 -0.27 -0.04 0.88 0.37 2da7A5 SER 39 H -0.02 0.58 -0.07 -0.55 8.46 8.41 2da7A5 SER 39 HA 0.05 -0.03 0.50 -0.75 4.49 4.26 2da7A5 SER 39 HB2 0.08 -0.13 -0.42 -0.04 3.95 3.44 2da7A5 SER 39 HB3 0.07 -0.00 0.04 -0.04 3.93 4.00 2da7A5 ILE 40 H -0.02 0.39 -0.36 -0.55 8.25 7.71 2da7A5 ILE 40 HA 0.01 0.08 0.61 -0.75 4.18 4.13 2da7A5 ILE 40 HB -0.02 0.04 0.26 -0.04 1.89 2.13 2da7A5 ILE 40 HG12 -0.00 -0.01 -0.03 -0.04 1.49 1.41 2da7A5 ILE 40 HG13 -0.01 0.09 -0.15 -0.04 1.21 1.10 2da7A5 ILE 40 HG23 -0.00 -0.01 -0.14 -0.04 0.93 0.75 2da7A5 ILE 40 HD13 -0.01 -0.03 -0.08 -0.04 0.88 0.72 2da7A5 ALA 41 H 0.00 0.76 0.20 -0.55 8.40 8.82 2da7A5 ALA 41 HA 0.01 0.01 0.36 -0.75 4.34 3.97 2da7A5 ALA 41 HB3 0.10 0.01 0.08 -0.04 1.41 1.55 2da7A5 VAL 42 H 0.01 0.25 -0.36 -0.55 8.24 7.59 2da7A5 VAL 42 HA -0.22 0.08 0.55 -0.75 4.13 3.78 2da7A5 VAL 42 HB -0.14 -0.05 0.07 -0.04 2.12 1.96 2da7A5 VAL 42 HG13 -0.06 0.04 0.03 -0.04 0.97 0.93 2da7A5 VAL 42 HG23 0.03 -0.03 -0.00 -0.04 0.95 0.91 2da7A5 GLY 43 H 0.01 0.10 -0.51 -0.55 8.43 7.48 2da7A5 GLY 43 HA2 0.02 0.03 0.38 -0.51 4.01 3.93 2da7A5 GLY 43 HA3 0.05 0.06 0.68 -0.51 4.01 4.28 2da7A5 LEU 44 H 0.03 0.17 0.09 -0.55 8.37 8.11 2da7A5 LEU 44 HA -0.02 0.16 0.80 -0.75 4.35 4.54 2da7A5 LEU 44 HB2 0.04 -0.02 0.07 -0.04 1.64 1.68 2da7A5 LEU 44 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.54 2da7A5 LEU 44 HG 0.07 0.07 -0.20 -0.04 1.64 1.54 2da7A5 LEU 44 HD13 -0.05 -0.01 -0.05 -0.04 0.93 0.78 2da7A5 LEU 44 HD23 -0.27 -0.00 0.01 -0.04 0.89 0.59 2da7A5 PRO 45 HA 0.05 0.11 0.48 -0.51 4.44 4.56 2da7A5 PRO 45 HB2 0.09 -0.15 0.09 -0.04 2.28 2.28 2da7A5 PRO 45 HB3 0.04 0.13 0.14 -0.04 2.02 2.29 2da7A5 PRO 45 HG2 0.14 -0.13 0.20 -0.04 2.03 2.21 2da7A5 PRO 45 HG3 0.02 0.12 0.13 -0.04 2.03 2.25 2da7A5 PRO 45 HD2 -0.09 0.09 0.23 -0.04 3.68 3.86 2da7A5 PRO 45 HD3 -0.04 0.25 0.23 -0.04 3.65 4.06 2da7A5 GLN 46 H 0.05 0.27 0.21 -0.55 8.47 8.46 2da7A5 GLN 46 HA 0.08 0.11 0.30 -0.75 4.36 4.09 2da7A5 GLN 46 HB2 0.03 0.09 0.14 -0.04 2.15 2.37 2da7A5 GLN 46 HB3 0.04 -0.02 0.02 -0.04 2.02 2.02 2da7A5 GLN 46 HG2 0.03 -0.03 -0.16 -0.04 2.40 2.20 2da7A5 GLN 46 HG3 0.01 0.07 -0.26 -0.04 2.39 2.17 2da7A5 GLN 46 HE21 -0.03 -0.14 -0.07 -0.04 6.97 6.69 2da7A5 GLN 46 HE22 -0.02 0.09 0.05 -0.04 7.69 7.77 2da7A5 GLU 47 H 0.08 0.04 -0.48 -0.55 8.60 7.70 2da7A5 GLU 47 HA 0.07 0.06 0.34 -0.75 4.29 4.00 2da7A5 GLU 47 HB2 0.10 -0.01 0.02 -0.04 2.09 2.16 2da7A5 GLU 47 HB3 0.07 0.05 0.00 -0.04 1.99 2.07 2da7A5 GLU 47 HG2 0.05 -0.05 0.02 -0.04 2.34 2.32 2da7A5 GLU 47 HG3 0.05 0.05 0.01 -0.04 2.34 2.41 2da7A5 PHE 48 H 0.24 0.35 -0.15 -0.55 8.34 8.23 2da7A5 PHE 48 HA 0.09 0.04 0.44 -0.75 4.62 4.44 2da7A5 PHE 48 HB2 0.05 -0.03 0.12 -0.04 3.15 3.26 2da7A5 PHE 48 HB3 0.06 0.08 0.17 -0.04 3.06 3.33 2da7A5 PHE 48 HD2 0.05 -0.00 -0.11 -0.04 7.28 7.18 2da7A5 PHE 48 HE2 -0.01 0.02 -0.06 -0.04 7.38 7.29 2da7A5 PHE 48 HZ 0.08 0.01 -0.05 -0.04 7.32 7.33 2da7A5 VAL 49 H 0.38 0.33 -0.10 -0.55 8.24 8.30 2da7A5 VAL 49 HA 0.36 0.01 0.29 -0.75 4.13 4.03 2da7A5 VAL 49 HB 0.20 0.06 0.04 -0.04 2.12 2.38 2da7A5 VAL 49 HG13 0.44 0.00 -0.16 -0.04 0.97 1.21 2da7A5 VAL 49 HG23 0.20 0.00 -0.11 -0.04 0.95 0.99 2da7A5 LYS 50 H 0.16 0.52 -0.39 -0.55 8.42 8.15 2da7A5 LYS 50 HA 0.15 -0.02 0.31 -0.75 4.32 4.01 2da7A5 LYS 50 HB2 0.06 -0.03 0.06 -0.04 1.87 1.91 2da7A5 LYS 50 HB3 0.08 0.24 0.14 -0.04 1.79 2.21 2da7A5 LYS 50 HG2 0.04 -0.02 -0.03 -0.04 1.46 1.41 2da7A5 LYS 50 HG3 0.06 0.02 -0.37 -0.04 1.46 1.12 2da7A5 LYS 50 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 2da7A5 LYS 50 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.58 2da7A5 LYS 50 HE2 0.02 -0.00 -0.05 -0.04 2.99 2.91 2da7A5 LYS 50 HE3 0.04 -0.01 -0.09 -0.04 2.99 2.89 2da7A5 GLU 51 H 0.05 0.41 -0.03 -0.55 8.60 8.48 2da7A5 GLU 51 HA 0.03 -0.03 0.41 -0.75 4.29 3.95 2da7A5 GLU 51 HB2 -0.14 0.16 0.20 -0.04 2.09 2.27 2da7A5 GLU 51 HB3 -0.06 -0.05 0.03 -0.04 1.99 1.87 2da7A5 GLU 51 HG2 0.00 -0.04 0.07 -0.04 2.34 2.33 2da7A5 GLU 51 HG3 0.01 0.05 0.13 -0.04 2.34 2.49 2da7A5 TRP 52 H 0.07 0.49 -0.24 -0.55 7.97 7.74 2da7A5 TRP 52 HA -0.10 -0.04 0.36 -0.75 4.62 4.08 2da7A5 TRP 52 HB2 -0.26 -0.06 0.03 -0.04 3.23 2.90 2da7A5 TRP 52 HB3 0.04 0.20 0.19 -0.04 3.23 3.62 2da7A5 TRP 52 HD1 0.00 -0.03 -0.01 -0.04 7.22 7.14 2da7A5 TRP 52 HE1 -0.02 -0.02 -0.04 -0.04 10.20 10.08 2da7A5 TRP 52 HE3 -0.56 0.04 -0.07 -0.04 7.59 6.96 2da7A5 TRP 52 HZ2 -0.12 -0.02 -0.08 -0.04 7.44 7.18 2da7A5 TRP 52 HZ3 -1.24 0.06 -0.05 -0.04 7.13 5.86 2da7A5 TRP 52 HH2 -0.20 0.02 -0.34 -0.04 7.19 6.63 2da7A5 PHE 53 H 0.62 0.64 -0.01 -0.55 8.34 9.04 2da7A5 PHE 53 HA -0.09 0.01 0.38 -0.75 4.62 4.17 2da7A5 PHE 53 HB2 0.18 0.12 0.17 -0.04 3.15 3.57 2da7A5 PHE 53 HB3 0.11 0.00 -0.00 -0.04 3.06 3.13 2da7A5 PHE 53 HD2 0.23 0.15 0.02 -0.04 7.28 7.63 2da7A5 PHE 53 HE2 0.18 0.04 -0.05 -0.04 7.38 7.52 2da7A5 PHE 53 HZ 0.37 -0.05 -0.07 -0.04 7.32 7.53 2da7A5 GLU 54 H 0.17 0.46 -0.24 -0.55 8.60 8.45 2da7A5 GLU 54 HA 0.09 0.02 0.43 -0.75 4.29 4.08 2da7A5 GLU 54 HB2 0.03 0.12 0.23 -0.04 2.09 2.43 2da7A5 GLU 54 HB3 0.02 -0.07 0.04 -0.04 1.99 1.94 2da7A5 GLU 54 HG2 0.08 -0.04 0.01 -0.04 2.34 2.35 2da7A5 GLU 54 HG3 0.08 0.22 -0.06 -0.04 2.34 2.54 2da7A5 GLN 55 H -0.02 0.76 0.10 -0.55 8.47 8.77 2da7A5 GLN 55 HA -0.06 -0.05 0.40 -0.75 4.36 3.90 2da7A5 GLN 55 HB2 -0.09 0.18 0.19 -0.04 2.15 2.39 2da7A5 GLN 55 HB3 0.07 -0.06 0.01 -0.04 2.02 2.00 2da7A5 GLN 55 HG2 -0.02 0.13 0.00 -0.04 2.40 2.46 2da7A5 GLN 55 HG3 0.00 -0.05 0.01 -0.04 2.39 2.31 2da7A5 GLN 55 HE21 -0.02 0.13 0.08 -0.04 6.97 7.12 2da7A5 GLN 55 HE22 -0.03 -0.03 -0.01 -0.04 7.69 7.58 2da7A5 ARG 56 H -0.23 0.56 -0.27 -0.55 8.46 7.97 2da7A5 ARG 56 HA -0.02 -0.05 0.33 -0.75 4.34 3.84 2da7A5 ARG 56 HB2 -0.83 -0.03 0.11 -0.04 1.90 1.11 2da7A5 ARG 56 HB3 -0.24 0.35 0.12 -0.04 1.80 1.99 2da7A5 ARG 56 HG2 -0.46 0.03 -0.12 -0.04 1.67 1.08 2da7A5 ARG 56 HG3 -0.41 -0.09 0.08 -0.04 1.67 1.21 2da7A5 ARG 56 HD2 -0.77 -0.06 0.00 -0.04 3.22 2.35 2da7A5 ARG 56 HD3 -1.26 0.03 0.01 -0.04 3.22 1.96 2da7A5 LYS 57 H 0.04 0.63 -0.49 -0.55 8.42 8.04 2da7A5 LYS 57 HA 0.12 0.01 0.48 -0.75 4.32 4.17 2da7A5 LYS 57 HB2 0.05 0.10 0.15 -0.04 1.87 2.14 2da7A5 LYS 57 HB3 0.16 -0.10 0.06 -0.04 1.79 1.86 2da7A5 LYS 57 HG2 0.17 -0.04 0.05 -0.04 1.46 1.61 2da7A5 LYS 57 HG3 0.11 0.22 0.24 -0.04 1.46 1.99 2da7A5 LYS 57 HD2 0.12 -0.06 0.02 -0.04 1.69 1.73 2da7A5 LYS 57 HD3 0.12 -0.02 -0.00 -0.04 1.68 1.73 2da7A5 LYS 57 HE2 0.08 -0.02 0.02 -0.04 2.99 3.03 2da7A5 LYS 57 HE3 0.04 0.04 0.06 -0.04 2.99 3.09 2da7A5 VAL 58 H -0.05 0.54 0.02 -0.55 8.24 8.20 2da7A5 VAL 58 HA -0.08 -0.03 0.38 -0.75 4.13 3.65 2da7A5 VAL 58 HB -0.69 0.07 0.12 -0.04 2.12 1.58 2da7A5 VAL 58 HG13 -0.27 -0.03 -0.00 -0.04 0.97 0.63 2da7A5 VAL 58 HG23 -0.15 -0.04 0.12 -0.04 0.95 0.84 2da7A5 TYR 59 H -0.06 0.30 -0.31 -0.55 8.29 7.67 2da7A5 TYR 59 HA -0.02 0.07 0.45 -0.75 4.56 4.30 2da7A5 TYR 59 HB2 -0.09 0.10 0.03 -0.04 3.06 3.06 2da7A5 TYR 59 HB3 -0.05 -0.02 0.01 -0.04 2.98 2.88 2da7A5 TYR 59 HD2 -0.09 0.12 0.02 -0.04 7.15 7.16 2da7A5 TYR 59 HE2 -0.11 -0.07 -0.30 -0.04 6.85 6.32 2da7A5 GLN 60 H 0.12 0.30 -0.11 -0.55 8.47 8.24 2da7A5 GLN 60 HA -0.01 -0.01 0.40 -0.75 4.36 3.99 2da7A5 GLN 60 HB2 0.08 0.09 0.25 -0.04 2.15 2.52 2da7A5 GLN 60 HB3 -0.06 -0.07 0.04 -0.04 2.02 1.89 2da7A5 GLN 60 HG2 -0.02 0.05 0.08 -0.04 2.40 2.47 2da7A5 GLN 60 HG3 0.03 -0.04 -0.01 -0.04 2.39 2.33 2da7A5 GLN 60 HE21 -0.06 0.01 -0.01 -0.04 6.97 6.87 2da7A5 GLN 60 HE22 -0.05 -0.04 0.01 -0.04 7.69 7.57 2da7A5 TYR 61 H 0.16 0.40 -0.30 -0.55 8.29 8.00 2da7A5 TYR 61 HA -0.00 0.07 0.68 -0.75 4.56 4.55 2da7A5 TYR 61 HB2 -0.03 0.10 0.09 -0.04 3.06 3.17 2da7A5 TYR 61 HB3 -0.02 -0.07 -0.04 -0.04 2.98 2.80 2da7A5 TYR 61 HD2 -0.00 0.05 -0.00 -0.04 7.15 7.15 2da7A5 TYR 61 HE2 0.01 -0.03 -0.01 -0.04 6.85 6.77 2da7A5 SER 62 H 0.07 0.34 -0.07 -0.55 8.46 8.26 2da7A5 SER 62 HA 0.04 -0.02 0.62 -0.75 4.49 4.37 2da7A5 SER 62 HB2 -0.03 0.13 0.18 -0.04 3.95 4.18 2da7A5 SER 62 HB3 -0.02 0.00 -0.01 -0.04 3.93 3.86 2da7A5 ASN 63 H 0.01 0.02 0.13 -0.55 8.53 8.15 2da7A5 ASN 63 HA 0.01 0.07 0.48 -0.75 4.76 4.56 2da7A5 ASN 63 HB2 0.01 -0.06 0.10 -0.04 2.88 2.88 2da7A5 ASN 63 HB3 0.01 0.10 -0.05 -0.04 2.79 2.81 2da7A5 ASN 63 HD21 0.00 0.07 0.04 -0.04 7.03 7.10 2da7A5 ASN 63 HD22 0.00 -0.01 0.02 -0.04 7.74 7.72 2da7A5 SER 64 H 0.01 0.12 0.20 -0.55 8.46 8.25 2da7A5 SER 64 HA 0.05 0.10 0.47 -0.75 4.49 4.35 2da7A5 SER 64 HB2 0.01 -0.08 0.17 -0.04 3.95 4.00 2da7A5 SER 64 HB3 0.01 -0.04 0.03 -0.04 3.93 3.89 2da7A5 ARG 65 H 0.01 0.11 0.08 -0.55 8.46 8.11 2da7A5 ARG 65 HA 0.01 0.19 0.80 -0.75 4.34 4.58 2da7A5 ARG 65 HB2 0.00 -0.02 0.12 -0.04 1.90 1.97 2da7A5 ARG 65 HB3 0.00 -0.00 -0.13 -0.04 1.80 1.63 2da7A5 ARG 65 HG2 0.00 -0.08 -0.01 -0.04 1.67 1.54 2da7A5 ARG 65 HG3 0.00 0.12 -0.29 -0.04 1.67 1.46 2da7A5 ARG 65 HD2 0.00 0.08 -0.02 -0.04 3.22 3.24 2da7A5 ARG 65 HD3 -0.00 -0.04 -0.03 -0.04 3.22 3.12 2da7A5 SER 66 H 0.01 0.10 0.12 -0.55 8.46 8.13 2da7A5 SER 66 HA 0.00 0.17 0.76 -0.75 4.49 4.67 2da7A5 SER 66 HB2 0.00 -0.02 0.04 -0.04 3.95 3.94 2da7A5 SER 66 HB3 0.00 0.06 0.01 -0.04 3.93 3.97 2da7A5 GLY 67 H 0.00 0.13 0.16 -0.55 8.43 8.18 2da7A5 GLY 67 HA2 0.00 0.21 0.85 -0.51 4.01 4.56 2da7A5 GLY 67 HA3 0.00 0.03 0.34 -0.51 4.01 3.87 2da7A5 PRO 68 HA 0.00 0.09 0.41 -0.51 4.44 4.42 2da7A5 PRO 68 HB2 0.00 0.01 0.06 -0.04 2.28 2.31 2da7A5 PRO 68 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 2da7A5 PRO 68 HG2 0.00 0.03 0.01 -0.04 2.03 2.03 2da7A5 PRO 68 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 2da7A5 PRO 68 HD2 0.00 0.10 0.21 -0.04 3.68 3.95 2da7A5 PRO 68 HD3 0.00 0.16 0.19 -0.04 3.65 3.96 2da7A5 SER 69 H 0.00 0.05 -0.54 -0.55 8.46 7.43 2da7A5 SER 69 HA 0.00 0.17 0.77 -0.75 4.49 4.67 2da7A5 SER 69 HB2 0.00 -0.08 0.14 -0.04 3.95 3.97 2da7A5 SER 69 HB3 0.00 -0.01 -0.17 -0.04 3.93 3.71 2da7A5 SER 70 H 0.00 0.08 0.12 -0.55 8.46 8.12 2da7A5 SER 70 HA 0.00 0.11 0.52 -0.75 4.49 4.37 2da7A5 SER 70 HB2 0.00 -0.05 0.11 -0.04 3.95 3.97 2da7A5 SER 70 HB3 0.00 0.03 0.10 -0.04 3.93 4.01 2da7A5 GLY 71 H 0.00 0.09 0.07 -0.55 8.43 8.05 2da7A5 GLY 71 HA2 0.00 0.04 0.15 -0.51 4.01 3.69 2da7A5 GLY 71 HA3 0.00 0.25 0.64 -0.51 4.01 4.39