============================================================================= 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 -12.697 -9.140 3.403 -99.200 -91.000 HIS 16 0.900 -7.256 -15.663 4.475 -99.200 -91.000 TYR 23 0.840 4.364 -13.066 7.801 -99.200 -91.000 TYR 24 0.840 5.548 -3.765 2.653 -99.200 -91.000 PHE 48 1.000 -3.189 -12.555 -4.394 -99.200 -91.000 TRP 52 1.040 -1.202 -7.697 -0.679 -99.200 -91.000 TRP6 52 1.020 0.104 -7.082 1.188 -99.200 -91.000 PHE 53 1.000 5.040 -8.702 1.118 -99.200 -91.000 TYR 59 0.840 -0.317 0.529 -5.115 -99.200 -91.000 TYR 61 0.840 10.298 3.983 -5.229 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2da7A20 GLY 1 HA2 -0.00 -0.11 0.23 -0.51 4.01 3.62 2da7A20 GLY 1 HA3 -0.00 0.02 0.15 -0.51 4.01 3.67 2da7A20 SER 2 H -0.00 0.08 0.09 -0.55 8.46 8.08 2da7A20 SER 2 HA -0.00 0.00 0.28 -0.75 4.49 4.02 2da7A20 SER 2 HB2 -0.00 0.28 -0.01 -0.04 3.95 4.18 2da7A20 SER 2 HB3 -0.00 -0.02 0.17 -0.04 3.93 4.04 2da7A20 SER 3 H -0.00 -0.02 -0.11 -0.55 8.46 7.79 2da7A20 SER 3 HA -0.00 0.21 0.65 -0.75 4.49 4.60 2da7A20 SER 3 HB2 -0.00 -0.10 0.08 -0.04 3.95 3.89 2da7A20 SER 3 HB3 -0.00 -0.00 -0.01 -0.04 3.93 3.87 2da7A20 GLY 4 H -0.00 0.02 0.08 -0.55 8.43 7.99 2da7A20 GLY 4 HA2 -0.00 0.20 0.84 -0.51 4.01 4.54 2da7A20 GLY 4 HA3 -0.00 0.00 0.27 -0.51 4.01 3.77 2da7A20 SER 5 H -0.00 0.28 0.08 -0.55 8.46 8.28 2da7A20 SER 5 HA -0.00 0.08 0.77 -0.75 4.49 4.58 2da7A20 SER 5 HB2 -0.00 -0.03 -0.04 -0.04 3.95 3.84 2da7A20 SER 5 HB3 -0.00 0.07 -0.28 -0.04 3.93 3.68 2da7A20 SER 6 H -0.00 0.15 0.11 -0.55 8.46 8.17 2da7A20 SER 6 HA -0.00 0.08 0.45 -0.75 4.49 4.26 2da7A20 SER 6 HB2 -0.00 -0.01 0.10 -0.04 3.95 4.00 2da7A20 SER 6 HB3 -0.00 0.03 0.09 -0.04 3.93 4.01 2da7A20 GLY 7 H -0.00 0.09 -0.00 -0.55 8.43 7.97 2da7A20 GLY 7 HA2 -0.00 0.05 0.17 -0.51 4.01 3.72 2da7A20 GLY 7 HA3 -0.00 0.20 0.82 -0.51 4.01 4.52 2da7A20 SER 8 H -0.00 0.22 0.09 -0.55 8.46 8.22 2da7A20 SER 8 HA -0.01 0.20 0.81 -0.75 4.49 4.74 2da7A20 SER 8 HB2 -0.00 -0.00 -0.19 -0.04 3.95 3.71 2da7A20 SER 8 HB3 -0.00 -0.03 0.02 -0.04 3.93 3.88 2da7A20 PRO 9 HA -0.01 0.04 0.46 -0.51 4.44 4.41 2da7A20 PRO 9 HB2 -0.02 0.01 -0.00 -0.04 2.28 2.23 2da7A20 PRO 9 HB3 -0.01 0.03 0.06 -0.04 2.02 2.06 2da7A20 PRO 9 HG2 -0.01 0.03 0.14 -0.04 2.03 2.15 2da7A20 PRO 9 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 2da7A20 PRO 9 HD2 -0.01 0.11 0.21 -0.04 3.68 3.95 2da7A20 PRO 9 HD3 -0.01 0.14 0.06 -0.04 3.65 3.80 2da7A20 ILE 10 H -0.02 0.22 0.27 -0.55 8.25 8.17 2da7A20 ILE 10 HA -0.02 0.17 0.89 -0.75 4.18 4.47 2da7A20 ILE 10 HB -0.01 -0.00 0.07 -0.04 1.89 1.90 2da7A20 ILE 10 HG12 -0.01 0.04 -0.15 -0.04 1.49 1.33 2da7A20 ILE 10 HG13 -0.01 0.06 -0.63 -0.04 1.21 0.59 2da7A20 ILE 10 HG23 -0.00 -0.00 -0.15 -0.04 0.93 0.73 2da7A20 ILE 10 HD13 -0.00 -0.00 -0.05 -0.04 0.88 0.78 2da7A20 ASN 11 H -0.03 0.23 0.08 -0.55 8.53 8.27 2da7A20 ASN 11 HA -0.11 0.22 0.98 -0.75 4.76 5.10 2da7A20 ASN 11 HB2 -0.05 0.06 0.18 -0.04 2.88 3.03 2da7A20 ASN 11 HB3 -0.11 -0.28 0.06 -0.04 2.79 2.42 2da7A20 ASN 11 HD21 -0.10 -0.09 -0.04 -0.04 7.03 6.76 2da7A20 ASN 11 HD22 -0.06 0.08 -0.09 -0.04 7.74 7.62 2da7A20 PRO 12 HA 0.04 0.16 0.45 -0.51 4.44 4.59 2da7A20 PRO 12 HB2 0.10 0.07 0.01 -0.04 2.28 2.42 2da7A20 PRO 12 HB3 0.04 0.09 0.09 -0.04 2.02 2.19 2da7A20 PRO 12 HG2 -0.01 -0.16 0.20 -0.04 2.03 2.02 2da7A20 PRO 12 HG3 0.04 0.14 0.11 -0.04 2.03 2.27 2da7A20 PRO 12 HD2 -0.19 0.03 0.34 -0.04 3.68 3.81 2da7A20 PRO 12 HD3 -0.05 0.34 0.05 -0.04 3.65 3.95 2da7A20 TYR 13 H -0.23 0.02 0.09 -0.55 8.29 7.62 2da7A20 TYR 13 HA -0.04 0.29 0.92 -0.75 4.56 4.98 2da7A20 TYR 13 HB2 -0.03 0.05 0.02 -0.04 3.06 3.06 2da7A20 TYR 13 HB3 -0.05 0.06 -0.04 -0.04 2.98 2.91 2da7A20 TYR 13 HD2 0.01 0.01 -0.15 -0.04 7.15 6.98 2da7A20 TYR 13 HE2 0.02 0.05 0.00 -0.04 6.85 6.88 2da7A20 LYS 14 H -0.97 0.01 0.09 -0.55 8.42 7.00 2da7A20 LYS 14 HA -0.13 0.11 0.34 -0.75 4.32 3.89 2da7A20 LYS 14 HB2 -0.30 -0.09 0.14 -0.04 1.87 1.57 2da7A20 LYS 14 HB3 -0.14 0.09 -0.03 -0.04 1.79 1.66 2da7A20 LYS 14 HG2 -0.83 -0.03 0.10 -0.04 1.46 0.66 2da7A20 LYS 14 HG3 -0.25 0.07 0.06 -0.04 1.46 1.29 2da7A20 LYS 14 HD2 -0.06 0.03 0.00 -0.04 1.69 1.62 2da7A20 LYS 14 HD3 -0.02 -0.01 0.04 -0.04 1.68 1.65 2da7A20 LYS 14 HE2 0.08 0.03 0.00 -0.04 2.99 3.06 2da7A20 LYS 14 HE3 0.04 -0.01 0.02 -0.04 2.99 3.00 2da7A20 ASP 15 H -0.07 0.07 -0.33 -0.55 8.40 7.53 2da7A20 ASP 15 HA -0.04 0.03 0.36 -0.75 4.63 4.23 2da7A20 ASP 15 HB2 -0.04 -0.01 0.09 -0.04 2.71 2.71 2da7A20 ASP 15 HB3 0.00 0.11 0.01 -0.04 2.70 2.78 2da7A20 HIS 16 H 0.22 0.14 -0.29 -0.55 8.41 7.93 2da7A20 HIS 16 HA -0.02 0.01 0.33 -0.75 4.63 4.20 2da7A20 HIS 16 HB2 0.05 0.16 0.16 -0.04 3.26 3.59 2da7A20 HIS 16 HB3 0.00 -0.03 0.00 -0.04 3.20 3.13 2da7A20 HIS 16 HD2 0.01 -0.06 0.03 -0.04 6.97 6.90 2da7A20 HIS 16 HE1 0.01 0.01 0.11 -0.04 7.75 7.83 2da7A20 MET 17 H 0.12 0.44 -0.43 -0.55 8.47 8.05 2da7A20 MET 17 HA -0.06 0.02 0.45 -0.75 4.52 4.17 2da7A20 MET 17 HB2 0.13 0.16 0.15 -0.04 2.15 2.54 2da7A20 MET 17 HB3 0.13 -0.03 -0.04 -0.04 2.03 2.06 2da7A20 MET 17 HG2 0.24 -0.04 -0.04 -0.04 2.63 2.75 2da7A20 MET 17 HG3 0.23 0.00 0.00 -0.04 2.56 2.75 2da7A20 MET 17 HE3 0.04 0.00 -0.15 -0.04 2.10 1.95 2da7A20 SER 18 H 0.00 0.49 0.03 -0.55 8.46 8.44 2da7A20 SER 18 HA 0.01 0.02 0.41 -0.75 4.49 4.17 2da7A20 SER 18 HB2 -0.02 -0.03 0.06 -0.04 3.95 3.91 2da7A20 SER 18 HB3 -0.02 0.03 0.15 -0.04 3.93 4.05 2da7A20 VAL 19 H -0.08 0.53 0.02 -0.55 8.24 8.17 2da7A20 VAL 19 HA -0.17 -0.01 0.34 -0.75 4.13 3.53 2da7A20 VAL 19 HB -0.11 -0.01 0.06 -0.04 2.12 2.02 2da7A20 VAL 19 HG13 -0.10 0.04 0.03 -0.04 0.97 0.91 2da7A20 VAL 19 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.77 2da7A20 LEU 20 H -0.16 0.38 -0.35 -0.55 8.37 7.70 2da7A20 LEU 20 HA 0.05 -0.03 0.39 -0.75 4.35 4.00 2da7A20 LEU 20 HB2 -0.95 0.19 0.10 -0.04 1.64 0.95 2da7A20 LEU 20 HB3 -1.60 -0.05 0.04 -0.04 1.64 -0.01 2da7A20 LEU 20 HG -0.31 0.37 0.14 -0.04 1.64 1.81 2da7A20 LEU 20 HD13 -0.97 -0.03 -0.03 -0.04 0.93 -0.14 2da7A20 LEU 20 HD23 -0.06 -0.04 -0.05 -0.04 0.89 0.69 2da7A20 LYS 21 H -0.04 0.50 -0.21 -0.55 8.42 8.12 2da7A20 LYS 21 HA 0.32 0.02 0.52 -0.75 4.32 4.43 2da7A20 LYS 21 HB2 0.06 0.14 0.28 -0.04 1.87 2.32 2da7A20 LYS 21 HB3 0.09 -0.09 0.02 -0.04 1.79 1.77 2da7A20 LYS 21 HG2 0.15 -0.05 0.04 -0.04 1.46 1.55 2da7A20 LYS 21 HG3 0.42 0.00 0.03 -0.04 1.46 1.87 2da7A20 LYS 21 HD2 0.10 0.07 -0.25 -0.04 1.69 1.57 2da7A20 LYS 21 HD3 0.08 -0.06 -0.04 -0.04 1.68 1.62 2da7A20 LYS 21 HE2 0.38 0.03 -0.04 -0.04 2.99 3.32 2da7A20 LYS 21 HE3 0.15 -0.08 -0.09 -0.04 2.99 2.93 2da7A20 ALA 22 H -0.02 0.58 -0.10 -0.55 8.40 8.31 2da7A20 ALA 22 HA 0.01 0.02 0.42 -0.75 4.34 4.04 2da7A20 ALA 22 HB3 -0.17 0.02 0.06 -0.04 1.41 1.28 2da7A20 TYR 23 H 0.01 0.51 -0.08 -0.55 8.29 8.18 2da7A20 TYR 23 HA 0.11 -0.01 0.39 -0.75 4.56 4.29 2da7A20 TYR 23 HB2 0.27 0.14 0.13 -0.04 3.06 3.55 2da7A20 TYR 23 HB3 0.21 -0.05 -0.03 -0.04 2.98 3.07 2da7A20 TYR 23 HD2 0.06 0.01 -0.03 -0.04 7.15 7.15 2da7A20 TYR 23 HE2 0.01 0.00 -0.04 -0.04 6.85 6.79 2da7A20 TYR 24 H 0.47 0.33 -0.27 -0.55 8.29 8.26 2da7A20 TYR 24 HA 0.45 0.35 0.50 -0.75 4.56 5.10 2da7A20 TYR 24 HB2 0.23 0.04 0.17 -0.04 3.06 3.46 2da7A20 TYR 24 HB3 0.18 -0.01 0.13 -0.04 2.98 3.24 2da7A20 TYR 24 HD2 -0.15 -0.04 -0.20 -0.04 7.15 6.72 2da7A20 TYR 24 HE2 0.02 -0.05 0.06 -0.04 6.85 6.84 2da7A20 ALA 25 H 0.29 0.55 -0.09 -0.55 8.40 8.60 2da7A20 ALA 25 HA 0.20 -0.03 0.28 -0.75 4.34 4.04 2da7A20 ALA 25 HB3 0.09 -0.00 0.08 -0.04 1.41 1.54 2da7A20 MET 26 H 0.15 0.35 -0.38 -0.55 8.47 8.04 2da7A20 MET 26 HA 0.07 0.00 0.48 -0.75 4.52 4.33 2da7A20 MET 26 HB2 0.12 0.08 0.10 -0.04 2.15 2.41 2da7A20 MET 26 HB3 0.07 -0.10 0.01 -0.04 2.03 1.97 2da7A20 MET 26 HG2 0.05 -0.06 0.00 -0.04 2.63 2.58 2da7A20 MET 26 HG3 0.06 0.12 0.04 -0.04 2.56 2.75 2da7A20 MET 26 HE3 0.06 -0.01 -0.14 -0.04 2.10 1.97 2da7A20 ASN 27 H 0.14 0.57 -0.09 -0.55 8.53 8.61 2da7A20 ASN 27 HA 0.02 0.05 0.92 -0.75 4.76 5.00 2da7A20 ASN 27 HB2 0.03 -0.07 -0.07 -0.04 2.88 2.73 2da7A20 ASN 27 HB3 0.03 0.08 0.04 -0.04 2.79 2.90 2da7A20 ASN 27 HD21 -0.06 -0.04 -0.06 -0.04 7.03 6.82 2da7A20 ASN 27 HD22 -0.08 -0.03 -0.11 -0.04 7.74 7.48 2da7A20 MET 28 H -0.02 0.08 0.06 -0.55 8.47 8.04 2da7A20 MET 28 HA -0.17 0.16 0.39 -0.75 4.52 4.15 2da7A20 MET 28 HB2 -0.04 -0.15 0.16 -0.04 2.15 2.08 2da7A20 MET 28 HB3 0.01 0.01 0.03 -0.04 2.03 2.04 2da7A20 MET 28 HG2 0.04 0.05 0.07 -0.04 2.63 2.75 2da7A20 MET 28 HG3 0.02 -0.04 0.06 -0.04 2.56 2.56 2da7A20 MET 28 HE3 0.21 0.02 -0.11 -0.04 2.10 2.18 2da7A20 GLU 29 H -0.10 0.05 -0.05 -0.55 8.60 7.95 2da7A20 GLU 29 HA -0.19 0.29 0.91 -0.75 4.29 4.55 2da7A20 GLU 29 HB2 -0.06 -0.07 0.12 -0.04 2.09 2.04 2da7A20 GLU 29 HB3 -0.07 0.02 -0.02 -0.04 1.99 1.87 2da7A20 GLU 29 HG2 -0.05 -0.04 -0.37 -0.04 2.34 1.84 2da7A20 GLU 29 HG3 -0.01 -0.03 -0.05 -0.04 2.34 2.21 2da7A20 PRO 30 HA -0.17 0.01 0.40 -0.51 4.44 4.17 2da7A20 PRO 30 HB2 -0.36 -0.15 -0.12 -0.04 2.28 1.61 2da7A20 PRO 30 HB3 -0.30 0.09 -0.03 -0.04 2.02 1.74 2da7A20 PRO 30 HG2 -0.89 -0.04 0.01 -0.04 2.03 1.06 2da7A20 PRO 30 HG3 -1.68 0.10 -0.05 -0.04 2.03 0.36 2da7A20 PRO 30 HD2 -0.42 0.10 0.19 -0.04 3.68 3.50 2da7A20 PRO 30 HD3 -0.36 0.42 -0.14 -0.04 3.65 3.52 2da7A20 ASN 31 H -0.12 0.08 0.19 -0.55 8.53 8.14 2da7A20 ASN 31 HA -0.09 0.27 0.63 -0.75 4.76 4.81 2da7A20 ASN 31 HB2 -0.06 0.04 0.16 -0.04 2.88 2.98 2da7A20 ASN 31 HB3 -0.06 0.14 0.14 -0.04 2.79 2.97 2da7A20 ASN 31 HD21 -0.07 0.12 0.13 -0.04 7.03 7.17 2da7A20 ASN 31 HD22 -0.06 0.05 0.04 -0.04 7.74 7.73 2da7A20 SER 32 H -0.06 0.23 0.14 -0.55 8.46 8.23 2da7A20 SER 32 HA -0.06 0.09 0.30 -0.75 4.49 4.07 2da7A20 SER 32 HB2 -0.03 0.05 0.02 -0.04 3.95 3.94 2da7A20 SER 32 HB3 -0.04 0.07 0.14 -0.04 3.93 4.06 2da7A20 ASP 33 H -0.06 0.04 -0.38 -0.55 8.40 7.45 2da7A20 ASP 33 HA -0.05 0.08 0.39 -0.75 4.63 4.29 2da7A20 ASP 33 HB2 -0.05 -0.07 0.07 -0.04 2.71 2.62 2da7A20 ASP 33 HB3 -0.05 0.07 -0.04 -0.04 2.70 2.63 2da7A20 GLU 34 H -0.10 0.03 -0.09 -0.55 8.60 7.90 2da7A20 GLU 34 HA -0.16 0.05 0.40 -0.75 4.29 3.83 2da7A20 GLU 34 HB2 -0.18 -0.10 0.15 -0.04 2.09 1.93 2da7A20 GLU 34 HB3 -0.21 0.09 -0.02 -0.04 1.99 1.82 2da7A20 GLU 34 HG2 -0.09 -0.08 0.10 -0.04 2.34 2.22 2da7A20 GLU 34 HG3 -0.09 0.08 0.06 -0.04 2.34 2.34 2da7A20 LEU 35 H -0.19 0.57 -0.26 -0.55 8.37 7.95 2da7A20 LEU 35 HA -0.26 0.03 0.21 -0.75 4.35 3.58 2da7A20 LEU 35 HB2 -0.12 0.02 -0.15 -0.04 1.64 1.35 2da7A20 LEU 35 HB3 -0.08 -0.03 -0.15 -0.04 1.64 1.34 2da7A20 LEU 35 HG -0.29 0.13 -0.22 -0.04 1.64 1.22 2da7A20 LEU 35 HD13 -0.08 -0.01 -0.08 -0.04 0.93 0.72 2da7A20 LEU 35 HD23 -0.33 -0.01 -0.08 -0.04 0.89 0.43 2da7A20 LEU 36 H -0.09 0.51 -0.39 -0.55 8.37 7.86 2da7A20 LEU 36 HA -0.03 -0.07 0.38 -0.75 4.35 3.88 2da7A20 LEU 36 HB2 -0.04 0.02 0.13 -0.04 1.64 1.72 2da7A20 LEU 36 HB3 -0.06 0.15 0.22 -0.04 1.64 1.92 2da7A20 LEU 36 HG -0.03 0.01 -0.17 -0.04 1.64 1.41 2da7A20 LEU 36 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 2da7A20 LEU 36 HD23 -0.02 -0.01 0.00 -0.04 0.89 0.82 2da7A20 LYS 37 H -0.10 0.46 0.06 -0.55 8.42 8.29 2da7A20 LYS 37 HA -0.06 -0.02 0.40 -0.75 4.32 3.88 2da7A20 LYS 37 HB2 -0.17 0.14 0.24 -0.04 1.87 2.05 2da7A20 LYS 37 HB3 -0.19 -0.02 0.00 -0.04 1.79 1.55 2da7A20 LYS 37 HG2 -0.05 -0.02 0.10 -0.04 1.46 1.44 2da7A20 LYS 37 HG3 -0.07 -0.00 0.04 -0.04 1.46 1.39 2da7A20 LYS 37 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 2da7A20 LYS 37 HD3 -0.03 0.01 0.00 -0.04 1.68 1.63 2da7A20 LYS 37 HE2 -0.02 -0.09 0.06 -0.04 2.99 2.90 2da7A20 LYS 37 HE3 -0.02 -0.01 0.05 -0.04 2.99 2.97 2da7A20 ILE 38 H -0.27 0.67 -0.16 -0.55 8.25 7.94 2da7A20 ILE 38 HA -0.37 -0.03 0.32 -0.75 4.18 3.35 2da7A20 ILE 38 HB -0.05 0.21 0.09 -0.04 1.89 2.09 2da7A20 ILE 38 HG12 -0.56 -0.04 -0.02 -0.04 1.49 0.83 2da7A20 ILE 38 HG13 -0.47 0.13 -0.05 -0.04 1.21 0.77 2da7A20 ILE 38 HG23 0.26 -0.02 -0.10 -0.04 0.93 1.03 2da7A20 ILE 38 HD13 -0.24 -0.03 -0.27 -0.04 0.88 0.29 2da7A20 SER 39 H -0.02 0.54 -0.18 -0.55 8.46 8.25 2da7A20 SER 39 HA 0.06 -0.06 0.46 -0.75 4.49 4.20 2da7A20 SER 39 HB2 0.09 -0.09 -0.35 -0.04 3.95 3.56 2da7A20 SER 39 HB3 0.05 0.00 0.07 -0.04 3.93 4.01 2da7A20 ILE 40 H -0.01 0.46 -0.20 -0.55 8.25 7.95 2da7A20 ILE 40 HA 0.01 0.05 0.52 -0.75 4.18 4.01 2da7A20 ILE 40 HB -0.02 0.04 0.29 -0.04 1.89 2.16 2da7A20 ILE 40 HG12 0.00 -0.02 -0.02 -0.04 1.49 1.40 2da7A20 ILE 40 HG13 -0.01 0.16 -0.13 -0.04 1.21 1.18 2da7A20 ILE 40 HG23 0.00 -0.01 -0.16 -0.04 0.93 0.72 2da7A20 ILE 40 HD13 -0.02 -0.04 -0.10 -0.04 0.88 0.69 2da7A20 ALA 41 H 0.02 0.69 0.12 -0.55 8.40 8.69 2da7A20 ALA 41 HA 0.03 -0.00 0.33 -0.75 4.34 3.95 2da7A20 ALA 41 HB3 0.13 0.00 0.05 -0.04 1.41 1.55 2da7A20 VAL 42 H 0.04 0.25 -0.44 -0.55 8.24 7.54 2da7A20 VAL 42 HA -0.08 0.08 0.62 -0.75 4.13 4.00 2da7A20 VAL 42 HB 0.05 -0.05 0.06 -0.04 2.12 2.14 2da7A20 VAL 42 HG13 -0.05 0.03 0.03 -0.04 0.97 0.94 2da7A20 VAL 42 HG23 0.07 0.09 0.11 -0.04 0.95 1.18 2da7A20 GLY 43 H 0.04 0.26 -0.23 -0.55 8.43 7.95 2da7A20 GLY 43 HA2 0.03 0.01 0.41 -0.51 4.01 3.95 2da7A20 GLY 43 HA3 0.05 0.09 0.81 -0.51 4.01 4.44 2da7A20 LEU 44 H 0.08 0.00 -0.05 -0.55 8.37 7.85 2da7A20 LEU 44 HA 0.05 0.10 0.52 -0.75 4.35 4.27 2da7A20 LEU 44 HB2 0.13 -0.02 0.08 -0.04 1.64 1.78 2da7A20 LEU 44 HB3 0.19 -0.04 0.01 -0.04 1.64 1.75 2da7A20 LEU 44 HG 0.13 0.05 -0.08 -0.04 1.64 1.70 2da7A20 LEU 44 HD13 0.19 -0.01 -0.03 -0.04 0.93 1.04 2da7A20 LEU 44 HD23 -0.10 -0.00 0.01 -0.04 0.89 0.76 2da7A20 PRO 45 HA 0.06 0.12 0.48 -0.51 4.44 4.59 2da7A20 PRO 45 HB2 0.09 -0.14 0.10 -0.04 2.28 2.29 2da7A20 PRO 45 HB3 0.04 0.13 0.14 -0.04 2.02 2.30 2da7A20 PRO 45 HG2 0.15 -0.12 0.20 -0.04 2.03 2.21 2da7A20 PRO 45 HG3 0.01 0.11 0.13 -0.04 2.03 2.24 2da7A20 PRO 45 HD2 0.03 0.08 0.22 -0.04 3.68 3.97 2da7A20 PRO 45 HD3 0.01 0.24 0.23 -0.04 3.65 4.08 2da7A20 GLN 46 H 0.05 0.28 0.20 -0.55 8.47 8.46 2da7A20 GLN 46 HA 0.07 0.11 0.30 -0.75 4.36 4.08 2da7A20 GLN 46 HB2 0.02 0.09 0.14 -0.04 2.15 2.37 2da7A20 GLN 46 HB3 0.03 -0.04 0.03 -0.04 2.02 2.00 2da7A20 GLN 46 HG2 0.02 -0.04 -0.20 -0.04 2.40 2.14 2da7A20 GLN 46 HG3 -0.00 0.13 -0.31 -0.04 2.39 2.16 2da7A20 GLN 46 HE21 -0.04 -0.08 -0.12 -0.04 6.97 6.69 2da7A20 GLN 46 HE22 -0.03 0.04 0.02 -0.04 7.69 7.68 2da7A20 GLU 47 H 0.08 0.05 -0.48 -0.55 8.60 7.70 2da7A20 GLU 47 HA 0.07 0.05 0.33 -0.75 4.29 3.98 2da7A20 GLU 47 HB2 0.10 -0.01 0.03 -0.04 2.09 2.17 2da7A20 GLU 47 HB3 0.08 0.05 -0.00 -0.04 1.99 2.08 2da7A20 GLU 47 HG2 0.05 -0.05 0.01 -0.04 2.34 2.32 2da7A20 GLU 47 HG3 0.05 0.05 0.01 -0.04 2.34 2.41 2da7A20 PHE 48 H 0.24 0.40 -0.12 -0.55 8.34 8.31 2da7A20 PHE 48 HA 0.09 0.04 0.44 -0.75 4.62 4.43 2da7A20 PHE 48 HB2 0.06 -0.03 0.12 -0.04 3.15 3.26 2da7A20 PHE 48 HB3 0.06 0.07 0.14 -0.04 3.06 3.29 2da7A20 PHE 48 HD2 0.06 -0.01 -0.04 -0.04 7.28 7.25 2da7A20 PHE 48 HE2 0.05 0.02 -0.05 -0.04 7.38 7.36 2da7A20 PHE 48 HZ 0.13 0.01 -0.04 -0.04 7.32 7.38 2da7A20 VAL 49 H 0.22 0.32 -0.14 -0.55 8.24 8.08 2da7A20 VAL 49 HA 0.01 0.01 0.30 -0.75 4.13 3.70 2da7A20 VAL 49 HB 0.12 0.08 0.06 -0.04 2.12 2.34 2da7A20 VAL 49 HG13 0.32 0.00 -0.17 -0.04 0.97 1.09 2da7A20 VAL 49 HG23 0.11 -0.01 -0.11 -0.04 0.95 0.91 2da7A20 LYS 50 H 0.10 0.63 -0.32 -0.55 8.42 8.27 2da7A20 LYS 50 HA 0.12 -0.01 0.33 -0.75 4.32 4.01 2da7A20 LYS 50 HB2 0.05 -0.03 0.06 -0.04 1.87 1.90 2da7A20 LYS 50 HB3 0.07 0.27 0.16 -0.04 1.79 2.24 2da7A20 LYS 50 HG2 0.03 -0.02 -0.03 -0.04 1.46 1.40 2da7A20 LYS 50 HG3 0.05 -0.00 -0.32 -0.04 1.46 1.15 2da7A20 LYS 50 HD2 0.03 -0.01 0.03 -0.04 1.69 1.70 2da7A20 LYS 50 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.59 2da7A20 LYS 50 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2da7A20 LYS 50 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.92 2da7A20 GLU 51 H 0.05 0.43 -0.10 -0.55 8.60 8.43 2da7A20 GLU 51 HA 0.04 -0.02 0.44 -0.75 4.29 4.00 2da7A20 GLU 51 HB2 -0.03 0.19 0.21 -0.04 2.09 2.41 2da7A20 GLU 51 HB3 0.00 -0.04 0.01 -0.04 1.99 1.92 2da7A20 GLU 51 HG2 0.03 -0.04 0.06 -0.04 2.34 2.35 2da7A20 GLU 51 HG3 0.05 0.04 0.10 -0.04 2.34 2.48 2da7A20 TRP 52 H 0.03 0.46 -0.16 -0.55 7.97 7.75 2da7A20 TRP 52 HA -0.14 -0.03 0.36 -0.75 4.62 4.06 2da7A20 TRP 52 HB2 -0.47 -0.05 0.06 -0.04 3.23 2.73 2da7A20 TRP 52 HB3 -0.12 0.17 0.14 -0.04 3.23 3.38 2da7A20 TRP 52 HD1 -0.10 -0.03 -0.01 -0.04 7.22 7.03 2da7A20 TRP 52 HE1 -0.01 -0.03 -0.02 -0.04 10.20 10.10 2da7A20 TRP 52 HE3 -0.82 0.05 -0.25 -0.04 7.59 6.54 2da7A20 TRP 52 HZ2 -0.08 -0.01 -0.03 -0.04 7.44 7.28 2da7A20 TRP 52 HZ3 -0.82 0.09 -0.07 -0.04 7.13 6.29 2da7A20 TRP 52 HH2 -0.17 0.01 -0.23 -0.04 7.19 6.75 2da7A20 PHE 53 H 0.47 0.56 -0.21 -0.55 8.34 8.61 2da7A20 PHE 53 HA 0.18 0.07 0.53 -0.75 4.62 4.64 2da7A20 PHE 53 HB2 0.15 0.11 0.17 -0.04 3.15 3.54 2da7A20 PHE 53 HB3 0.09 -0.02 0.01 -0.04 3.06 3.10 2da7A20 PHE 53 HD2 0.11 0.11 0.02 -0.04 7.28 7.48 2da7A20 PHE 53 HE2 0.04 0.05 -0.02 -0.04 7.38 7.41 2da7A20 PHE 53 HZ 0.26 -0.05 -0.05 -0.04 7.32 7.44 2da7A20 GLU 54 H 0.15 0.52 0.02 -0.55 8.60 8.75 2da7A20 GLU 54 HA 0.05 0.02 0.43 -0.75 4.29 4.03 2da7A20 GLU 54 HB2 0.01 0.06 0.22 -0.04 2.09 2.34 2da7A20 GLU 54 HB3 -0.01 -0.06 0.03 -0.04 1.99 1.92 2da7A20 GLU 54 HG2 0.05 -0.03 0.04 -0.04 2.34 2.36 2da7A20 GLU 54 HG3 0.06 0.23 -0.03 -0.04 2.34 2.57 2da7A20 GLN 55 H -0.09 0.82 -0.04 -0.55 8.47 8.61 2da7A20 GLN 55 HA -0.33 -0.04 0.36 -0.75 4.36 3.59 2da7A20 GLN 55 HB2 -0.22 0.22 0.11 -0.04 2.15 2.22 2da7A20 GLN 55 HB3 -0.04 -0.05 -0.02 -0.04 2.02 1.87 2da7A20 GLN 55 HG2 -0.05 -0.06 0.04 -0.04 2.40 2.28 2da7A20 GLN 55 HG3 -0.06 0.15 0.03 -0.04 2.39 2.46 2da7A20 GLN 55 HE21 0.02 -0.02 -0.09 -0.04 6.97 6.84 2da7A20 GLN 55 HE22 0.06 -0.03 -0.06 -0.04 7.69 7.62 2da7A20 ARG 56 H -0.24 0.37 -0.45 -0.55 8.46 7.59 2da7A20 ARG 56 HA -0.05 -0.04 0.36 -0.75 4.34 3.86 2da7A20 ARG 56 HB2 -0.31 0.10 0.19 -0.04 1.90 1.83 2da7A20 ARG 56 HB3 0.05 0.10 0.08 -0.04 1.80 1.99 2da7A20 ARG 56 HG2 -0.80 0.05 0.03 -0.04 1.67 0.91 2da7A20 ARG 56 HG3 -0.21 -0.07 0.03 -0.04 1.67 1.38 2da7A20 ARG 56 HD2 -0.25 -0.06 0.05 -0.04 3.22 2.92 2da7A20 ARG 56 HD3 -0.71 0.04 0.04 -0.04 3.22 2.55 2da7A20 LYS 57 H -0.09 0.49 -0.22 -0.55 8.42 8.05 2da7A20 LYS 57 HA -0.10 0.02 0.41 -0.75 4.32 3.90 2da7A20 LYS 57 HB2 -0.01 0.14 0.15 -0.04 1.87 2.10 2da7A20 LYS 57 HB3 0.09 -0.06 0.02 -0.04 1.79 1.80 2da7A20 LYS 57 HG2 0.04 -0.03 0.02 -0.04 1.46 1.45 2da7A20 LYS 57 HG3 0.05 0.13 0.13 -0.04 1.46 1.73 2da7A20 LYS 57 HD2 0.09 -0.03 -0.00 -0.04 1.69 1.71 2da7A20 LYS 57 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.65 2da7A20 LYS 57 HE2 0.03 0.03 0.04 -0.04 2.99 3.06 2da7A20 LYS 57 HE3 0.04 -0.05 -0.01 -0.04 2.99 2.94 2da7A20 VAL 58 H -0.29 0.40 -0.13 -0.55 8.24 7.66 2da7A20 VAL 58 HA -0.08 0.01 0.37 -0.75 4.13 3.68 2da7A20 VAL 58 HB -0.87 0.17 0.19 -0.04 2.12 1.57 2da7A20 VAL 58 HG13 -0.12 -0.01 -0.08 -0.04 0.97 0.72 2da7A20 VAL 58 HG23 -0.19 -0.03 0.01 -0.04 0.95 0.70 2da7A20 TYR 59 H -0.77 0.47 -0.14 -0.55 8.29 7.29 2da7A20 TYR 59 HA -0.02 0.09 0.46 -0.75 4.56 4.33 2da7A20 TYR 59 HB2 -0.10 0.07 0.02 -0.04 3.06 3.01 2da7A20 TYR 59 HB3 -0.06 -0.01 0.02 -0.04 2.98 2.88 2da7A20 TYR 59 HD2 -0.11 0.01 -0.06 -0.04 7.15 6.94 2da7A20 TYR 59 HE2 -0.15 -0.04 -0.15 -0.04 6.85 6.47 2da7A20 GLN 60 H -0.05 0.66 -0.02 -0.55 8.47 8.52 2da7A20 GLN 60 HA -0.06 -0.01 0.38 -0.75 4.36 3.92 2da7A20 GLN 60 HB2 -0.17 0.10 0.20 -0.04 2.15 2.25 2da7A20 GLN 60 HB3 -0.29 -0.06 0.06 -0.04 2.02 1.68 2da7A20 GLN 60 HG2 -0.08 -0.06 0.06 -0.04 2.40 2.28 2da7A20 GLN 60 HG3 -0.08 0.10 0.04 -0.04 2.39 2.40 2da7A20 GLN 60 HE21 -0.12 -0.01 -0.02 -0.04 6.97 6.79 2da7A20 GLN 60 HE22 0.08 -0.01 -0.02 -0.04 7.69 7.70 2da7A20 TYR 61 H 0.03 0.12 -0.89 -0.55 8.29 6.99 2da7A20 TYR 61 HA -0.00 0.14 0.95 -0.75 4.56 4.89 2da7A20 TYR 61 HB2 -0.03 0.22 0.08 -0.04 3.06 3.29 2da7A20 TYR 61 HB3 -0.02 -0.05 -0.04 -0.04 2.98 2.84 2da7A20 TYR 61 HD2 -0.01 0.01 0.03 -0.04 7.15 7.14 2da7A20 TYR 61 HE2 -0.00 -0.04 -0.01 -0.04 6.85 6.76 2da7A20 SER 62 H 0.09 0.45 0.11 -0.55 8.46 8.57 2da7A20 SER 62 HA 0.06 0.12 0.63 -0.75 4.49 4.55 2da7A20 SER 62 HB2 0.05 -0.07 0.15 -0.04 3.95 4.04 2da7A20 SER 62 HB3 0.04 0.02 0.18 -0.04 3.93 4.14 2da7A20 ASN 63 H 0.07 0.10 -0.62 -0.55 8.53 7.54 2da7A20 ASN 63 HA 0.04 -0.03 0.38 -0.75 4.76 4.40 2da7A20 ASN 63 HB2 0.01 -0.11 0.00 -0.04 2.88 2.74 2da7A20 ASN 63 HB3 0.03 0.26 0.08 -0.04 2.79 3.12 2da7A20 ASN 63 HD21 0.02 -0.04 -0.07 -0.04 7.03 6.90 2da7A20 ASN 63 HD22 0.01 -0.06 -0.18 -0.04 7.74 7.48 2da7A20 SER 64 H 0.04 0.13 -0.23 -0.55 8.46 7.86 2da7A20 SER 64 HA 0.02 0.01 0.49 -0.75 4.49 4.25 2da7A20 SER 64 HB2 0.02 -0.11 0.06 -0.04 3.95 3.88 2da7A20 SER 64 HB3 0.03 -0.03 0.05 -0.04 3.93 3.94 2da7A20 ARG 65 H 0.01 0.03 0.14 -0.55 8.46 8.09 2da7A20 ARG 65 HA 0.01 0.16 0.44 -0.75 4.34 4.20 2da7A20 ARG 65 HB2 0.01 -0.08 0.19 -0.04 1.90 1.97 2da7A20 ARG 65 HB3 0.01 -0.01 -0.00 -0.04 1.80 1.76 2da7A20 ARG 65 HG2 0.00 -0.04 0.04 -0.04 1.67 1.64 2da7A20 ARG 65 HG3 0.01 0.05 0.04 -0.04 1.67 1.73 2da7A20 ARG 65 HD2 0.01 -0.07 0.11 -0.04 3.22 3.23 2da7A20 ARG 65 HD3 0.00 -0.02 0.04 -0.04 3.22 3.20 2da7A20 SER 66 H 0.01 0.01 0.01 -0.55 8.46 7.95 2da7A20 SER 66 HA 0.01 0.12 0.72 -0.75 4.49 4.58 2da7A20 SER 66 HB2 0.00 0.02 0.00 -0.04 3.95 3.93 2da7A20 SER 66 HB3 0.01 -0.04 0.05 -0.04 3.93 3.91 2da7A20 GLY 67 H 0.00 0.17 0.16 -0.55 8.43 8.21 2da7A20 GLY 67 HA2 0.01 0.23 0.89 -0.51 4.01 4.63 2da7A20 GLY 67 HA3 0.00 0.09 0.19 -0.51 4.01 3.78 2da7A20 PRO 68 HA -0.01 -0.02 0.45 -0.51 4.44 4.34 2da7A20 PRO 68 HB2 -0.02 0.07 -0.01 -0.04 2.28 2.27 2da7A20 PRO 68 HB3 -0.01 0.00 0.07 -0.04 2.02 2.04 2da7A20 PRO 68 HG2 -0.04 0.05 0.12 -0.04 2.03 2.12 2da7A20 PRO 68 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 2da7A20 PRO 68 HD2 -0.01 0.16 0.19 -0.04 3.68 3.98 2da7A20 PRO 68 HD3 0.00 0.14 0.15 -0.04 3.65 3.90 2da7A20 SER 69 H -0.01 0.11 0.27 -0.55 8.46 8.28 2da7A20 SER 69 HA -0.03 0.17 0.64 -0.75 4.49 4.51 2da7A20 SER 69 HB2 -0.01 0.09 0.12 -0.04 3.95 4.11 2da7A20 SER 69 HB3 -0.01 -0.08 0.11 -0.04 3.93 3.91 2da7A20 SER 70 H -0.01 0.04 0.12 -0.55 8.46 8.06 2da7A20 SER 70 HA -0.02 0.13 0.75 -0.75 4.49 4.60 2da7A20 SER 70 HB2 -0.01 -0.00 0.02 -0.04 3.95 3.91 2da7A20 SER 70 HB3 -0.01 0.01 0.05 -0.04 3.93 3.94 2da7A20 GLY 71 H -0.02 0.11 0.05 -0.55 8.43 8.03 2da7A20 GLY 71 HA2 -0.01 0.03 0.12 -0.51 4.01 3.64 2da7A20 GLY 71 HA3 -0.02 0.21 0.43 -0.51 4.01 4.13