============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 25 0.840 3.171 -5.120 4.757 -99.200 -91.000 PHE 26 1.000 5.893 4.905 1.314 -99.200 -91.000 HIS 53 0.900 6.552 1.665 -11.341 -99.200 -91.000 TRP 54 1.040 2.249 2.163 -5.550 -99.200 -91.000 TRP6 54 1.020 2.815 2.141 -3.259 -99.200 -91.000 PHE 55 1.000 6.029 -0.681 -1.396 -99.200 -91.000 PHE 60 1.000 14.234 8.859 -7.296 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2da1A11 GLY 1 HA2 -0.00 -0.02 0.13 -0.51 4.01 3.61 2da1A11 GLY 1 HA3 -0.00 -0.07 0.19 -0.51 4.01 3.62 2da1A11 SER 2 H -0.00 0.21 0.09 -0.55 8.46 8.21 2da1A11 SER 2 HA -0.00 0.07 0.62 -0.75 4.49 4.42 2da1A11 SER 2 HB2 -0.00 0.07 -0.10 -0.04 3.95 3.88 2da1A11 SER 2 HB3 -0.00 -0.01 0.00 -0.04 3.93 3.88 2da1A11 SER 3 H -0.00 0.12 0.11 -0.55 8.46 8.14 2da1A11 SER 3 HA -0.00 0.03 0.55 -0.75 4.49 4.31 2da1A11 SER 3 HB2 -0.00 0.02 0.11 -0.04 3.95 4.03 2da1A11 SER 3 HB3 -0.00 0.01 0.10 -0.04 3.93 3.99 2da1A11 GLY 4 H -0.00 0.06 0.12 -0.55 8.43 8.07 2da1A11 GLY 4 HA2 -0.00 -0.11 0.35 -0.51 4.01 3.74 2da1A11 GLY 4 HA3 -0.00 0.24 0.85 -0.51 4.01 4.59 2da1A11 SER 5 H -0.00 0.02 0.17 -0.55 8.46 8.10 2da1A11 SER 5 HA -0.00 0.19 0.45 -0.75 4.49 4.37 2da1A11 SER 5 HB2 -0.00 -0.11 0.20 -0.04 3.95 3.99 2da1A11 SER 5 HB3 -0.00 0.06 0.02 -0.04 3.93 3.96 2da1A11 SER 6 H -0.00 -0.03 0.02 -0.55 8.46 7.90 2da1A11 SER 6 HA -0.00 0.05 0.36 -0.75 4.49 4.14 2da1A11 SER 6 HB2 -0.00 -0.08 0.09 -0.04 3.95 3.91 2da1A11 SER 6 HB3 -0.00 0.03 -0.03 -0.04 3.93 3.89 2da1A11 GLY 7 H -0.00 -0.11 -0.42 -0.55 8.43 7.34 2da1A11 GLY 7 HA2 -0.00 0.07 0.61 -0.51 4.01 4.17 2da1A11 GLY 7 HA3 -0.00 -0.02 0.21 -0.51 4.01 3.69 2da1A11 LYS 8 H -0.00 -0.03 0.14 -0.55 8.42 7.97 2da1A11 LYS 8 HA -0.00 0.28 0.81 -0.75 4.32 4.65 2da1A11 LYS 8 HB2 -0.00 -0.11 0.17 -0.04 1.87 1.88 2da1A11 LYS 8 HB3 -0.00 -0.00 -0.01 -0.04 1.79 1.73 2da1A11 LYS 8 HG2 -0.00 0.10 -0.05 -0.04 1.46 1.47 2da1A11 LYS 8 HG3 -0.00 -0.00 -0.04 -0.04 1.46 1.38 2da1A11 LYS 8 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.62 2da1A11 LYS 8 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 2da1A11 LYS 8 HE2 -0.00 0.05 -0.02 -0.04 2.99 2.98 2da1A11 LYS 8 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.93 2da1A11 ARG 9 H -0.00 -0.04 0.13 -0.55 8.46 7.99 2da1A11 ARG 9 HA -0.00 0.21 0.71 -0.75 4.34 4.51 2da1A11 ARG 9 HB2 -0.01 -0.07 0.05 -0.04 1.90 1.83 2da1A11 ARG 9 HB3 -0.01 0.09 0.02 -0.04 1.80 1.86 2da1A11 ARG 9 HG2 -0.00 -0.05 -0.10 -0.04 1.67 1.47 2da1A11 ARG 9 HG3 -0.00 -0.02 0.00 -0.04 1.67 1.61 2da1A11 ARG 9 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 2da1A11 ARG 9 HD3 -0.01 0.02 0.03 -0.04 3.22 3.22 2da1A11 PRO 10 HA -0.01 0.13 0.44 -0.51 4.44 4.49 2da1A11 PRO 10 HB2 -0.01 -0.01 -0.04 -0.04 2.28 2.18 2da1A11 PRO 10 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 2da1A11 PRO 10 HG2 -0.01 -0.02 0.13 -0.04 2.03 2.09 2da1A11 PRO 10 HG3 -0.01 0.04 0.10 -0.04 2.03 2.12 2da1A11 PRO 10 HD2 -0.01 0.04 0.21 -0.04 3.68 3.88 2da1A11 PRO 10 HD3 -0.00 0.22 0.20 -0.04 3.65 4.02 2da1A11 ARG 11 H -0.01 0.18 0.18 -0.55 8.46 8.26 2da1A11 ARG 11 HA -0.01 0.06 0.58 -0.75 4.34 4.21 2da1A11 ARG 11 HB2 -0.01 0.03 0.10 -0.04 1.90 1.99 2da1A11 ARG 11 HB3 -0.01 -0.02 0.11 -0.04 1.80 1.84 2da1A11 ARG 11 HG2 -0.01 -0.03 -0.06 -0.04 1.67 1.54 2da1A11 ARG 11 HG3 -0.01 0.10 -0.19 -0.04 1.67 1.54 2da1A11 ARG 11 HD2 -0.00 0.01 -0.00 -0.04 3.22 3.18 2da1A11 ARG 11 HD3 -0.01 0.01 0.00 -0.04 3.22 3.18 2da1A11 THR 12 H -0.01 0.17 0.19 -0.55 8.28 8.07 2da1A11 THR 12 HA -0.01 0.07 0.61 -0.75 4.39 4.31 2da1A11 THR 12 HB -0.03 0.05 0.06 -0.04 4.32 4.36 2da1A11 THR 12 HG23 -0.02 -0.00 0.08 -0.04 1.22 1.24 2da1A11 ARG 13 H -0.01 0.19 0.07 -0.55 8.46 8.15 2da1A11 ARG 13 HA 0.00 0.04 0.52 -0.75 4.34 4.15 2da1A11 ARG 13 HB2 -0.01 0.08 -0.46 -0.04 1.90 1.48 2da1A11 ARG 13 HB3 -0.01 -0.02 -0.00 -0.04 1.80 1.73 2da1A11 ARG 13 HG2 -0.00 0.03 -0.05 -0.04 1.67 1.61 2da1A11 ARG 13 HG3 -0.00 0.04 0.04 -0.04 1.67 1.71 2da1A11 ARG 13 HD2 -0.01 -0.03 -0.10 -0.04 3.22 3.04 2da1A11 ARG 13 HD3 -0.00 -0.02 -0.07 -0.04 3.22 3.08 2da1A11 ILE 14 H 0.00 0.18 0.11 -0.55 8.25 8.00 2da1A11 ILE 14 HA -0.04 0.16 0.88 -0.75 4.18 4.42 2da1A11 ILE 14 HB -0.02 0.03 0.05 -0.04 1.89 1.91 2da1A11 ILE 14 HG12 -0.06 0.03 -0.09 -0.04 1.49 1.32 2da1A11 ILE 14 HG13 -0.00 -0.10 -0.13 -0.04 1.21 0.94 2da1A11 ILE 14 HG23 -0.15 0.05 -0.03 -0.04 0.93 0.76 2da1A11 ILE 14 HD13 -0.02 0.02 -0.05 -0.04 0.88 0.79 2da1A11 THR 15 H -0.05 0.11 0.18 -0.55 8.28 7.96 2da1A11 THR 15 HA -0.02 0.31 0.85 -0.75 4.39 4.78 2da1A11 THR 15 HB -0.02 0.17 0.04 -0.04 4.32 4.47 2da1A11 THR 15 HG23 -0.04 -0.04 0.05 -0.04 1.22 1.15 2da1A11 ASP 16 H -0.02 0.25 0.19 -0.55 8.40 8.28 2da1A11 ASP 16 HA -0.03 0.14 0.53 -0.75 4.63 4.52 2da1A11 ASP 16 HB2 -0.01 0.07 0.14 -0.04 2.71 2.87 2da1A11 ASP 16 HB3 -0.01 0.03 0.09 -0.04 2.70 2.77 2da1A11 ASP 17 H -0.03 0.08 -0.07 -0.55 8.40 7.83 2da1A11 ASP 17 HA -0.02 0.16 0.49 -0.75 4.63 4.51 2da1A11 ASP 17 HB2 -0.03 0.02 0.02 -0.04 2.71 2.68 2da1A11 ASP 17 HB3 -0.02 0.10 0.09 -0.04 2.70 2.83 2da1A11 GLN 18 H -0.06 -0.01 -0.44 -0.55 8.47 7.40 2da1A11 GLN 18 HA -0.08 0.24 0.68 -0.75 4.36 4.45 2da1A11 GLN 18 HB2 -0.09 -0.14 0.14 -0.04 2.15 2.02 2da1A11 GLN 18 HB3 -0.12 0.03 -0.02 -0.04 2.02 1.86 2da1A11 GLN 18 HG2 -0.05 0.12 -0.00 -0.04 2.40 2.43 2da1A11 GLN 18 HG3 -0.05 -0.07 -0.01 -0.04 2.39 2.22 2da1A11 GLN 18 HE21 -0.05 -0.30 0.12 -0.04 6.97 6.70 2da1A11 GLN 18 HE22 -0.04 0.11 0.00 -0.04 7.69 7.72 2da1A11 LEU 19 H -0.12 0.44 -0.02 -0.55 8.37 8.12 2da1A11 LEU 19 HA -0.49 0.07 0.40 -0.75 4.35 3.58 2da1A11 LEU 19 HB2 -0.14 0.04 0.06 -0.04 1.64 1.55 2da1A11 LEU 19 HB3 -0.08 0.01 0.15 -0.04 1.64 1.67 2da1A11 LEU 19 HG -0.03 -0.01 -0.24 -0.04 1.64 1.31 2da1A11 LEU 19 HD13 -0.09 -0.00 -0.02 -0.04 0.93 0.78 2da1A11 LEU 19 HD23 0.09 0.01 -0.06 -0.04 0.89 0.89 2da1A11 ARG 20 H -0.08 0.40 -0.23 -0.55 8.46 8.00 2da1A11 ARG 20 HA -0.02 0.04 0.37 -0.75 4.34 3.97 2da1A11 ARG 20 HB2 -0.01 -0.01 0.02 -0.04 1.90 1.86 2da1A11 ARG 20 HB3 -0.02 0.10 0.14 -0.04 1.80 1.98 2da1A11 ARG 20 HG2 -0.04 -0.07 -0.14 -0.04 1.67 1.37 2da1A11 ARG 20 HG3 -0.02 0.02 -0.09 -0.04 1.67 1.54 2da1A11 ARG 20 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 2da1A11 ARG 20 HD3 -0.01 0.02 0.12 -0.04 3.22 3.31 2da1A11 VAL 21 H -0.06 0.22 -0.48 -0.55 8.24 7.37 2da1A11 VAL 21 HA 0.06 0.04 0.34 -0.75 4.13 3.82 2da1A11 VAL 21 HB -0.05 0.17 0.06 -0.04 2.12 2.26 2da1A11 VAL 21 HG13 0.08 -0.01 -0.11 -0.04 0.97 0.89 2da1A11 VAL 21 HG23 0.00 0.02 0.05 -0.04 0.95 0.98 2da1A11 LEU 22 H -0.20 0.29 -0.44 -0.55 8.37 7.47 2da1A11 LEU 22 HA 0.08 0.04 0.50 -0.75 4.35 4.22 2da1A11 LEU 22 HB2 -1.33 0.11 0.06 -0.04 1.64 0.43 2da1A11 LEU 22 HB3 -1.02 -0.03 0.04 -0.04 1.64 0.59 2da1A11 LEU 22 HG -0.37 0.21 0.07 -0.04 1.64 1.51 2da1A11 LEU 22 HD13 -1.09 -0.03 -0.10 -0.04 0.93 -0.33 2da1A11 LEU 22 HD23 -0.14 -0.03 -0.08 -0.04 0.89 0.59 2da1A11 ARG 23 H -0.09 0.44 -0.12 -0.55 8.46 8.14 2da1A11 ARG 23 HA 0.27 0.08 0.46 -0.75 4.34 4.40 2da1A11 ARG 23 HB2 0.04 0.06 0.21 -0.04 1.90 2.17 2da1A11 ARG 23 HB3 0.11 -0.02 -0.03 -0.04 1.80 1.82 2da1A11 ARG 23 HG2 0.12 0.03 -0.04 -0.04 1.67 1.74 2da1A11 ARG 23 HG3 0.06 -0.06 -0.07 -0.04 1.67 1.56 2da1A11 ARG 23 HD2 0.04 0.01 0.01 -0.04 3.22 3.24 2da1A11 ARG 23 HD3 0.08 -0.00 -0.04 -0.04 3.22 3.22 2da1A11 GLN 24 H 0.10 0.65 0.01 -0.55 8.47 8.67 2da1A11 GLN 24 HA 0.07 0.00 0.32 -0.75 4.36 3.99 2da1A11 GLN 24 HB2 0.04 0.09 0.05 -0.04 2.15 2.29 2da1A11 GLN 24 HB3 -0.07 -0.03 -0.00 -0.04 2.02 1.88 2da1A11 GLN 24 HG2 0.03 -0.06 0.05 -0.04 2.40 2.38 2da1A11 GLN 24 HG3 0.03 0.22 -0.00 -0.04 2.39 2.60 2da1A11 GLN 24 HE21 0.01 -0.02 -0.07 -0.04 6.97 6.85 2da1A11 GLN 24 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.60 2da1A11 TYR 25 H 0.35 0.24 -0.51 -0.55 8.29 7.82 2da1A11 TYR 25 HA 0.11 -0.01 0.38 -0.75 4.56 4.30 2da1A11 TYR 25 HB2 0.29 0.13 0.04 -0.04 3.06 3.47 2da1A11 TYR 25 HB3 0.17 -0.01 -0.08 -0.04 2.98 3.02 2da1A11 TYR 25 HD2 0.07 0.21 0.03 -0.04 7.15 7.42 2da1A11 TYR 25 HE2 0.03 -0.02 -0.02 -0.04 6.85 6.80 2da1A11 PHE 26 H 0.54 0.24 -0.32 -0.55 8.34 8.24 2da1A11 PHE 26 HA 0.45 0.25 0.31 -0.75 4.62 4.87 2da1A11 PHE 26 HB2 0.38 0.01 0.24 -0.04 3.15 3.74 2da1A11 PHE 26 HB3 0.21 -0.06 0.17 -0.04 3.06 3.34 2da1A11 PHE 26 HD2 0.32 -0.01 -0.01 -0.04 7.28 7.55 2da1A11 PHE 26 HE2 0.05 -0.01 0.02 -0.04 7.38 7.40 2da1A11 PHE 26 HZ -0.03 -0.03 -0.01 -0.04 7.32 7.21 2da1A11 ASP 27 H 0.31 0.33 -0.16 -0.55 8.40 8.33 2da1A11 ASP 27 HA 0.06 0.01 0.29 -0.75 4.63 4.24 2da1A11 ASP 27 HB2 0.14 -0.04 0.05 -0.04 2.71 2.83 2da1A11 ASP 27 HB3 0.09 0.07 0.08 -0.04 2.70 2.90 2da1A11 ILE 28 H 0.07 0.27 -0.22 -0.55 8.25 7.82 2da1A11 ILE 28 HA 0.00 -0.05 0.35 -0.75 4.18 3.73 2da1A11 ILE 28 HB 0.03 0.10 0.07 -0.04 1.89 2.06 2da1A11 ILE 28 HG12 -0.04 -0.07 0.03 -0.04 1.49 1.37 2da1A11 ILE 28 HG13 -0.01 0.09 0.11 -0.04 1.21 1.36 2da1A11 ILE 28 HG23 -0.00 -0.04 0.01 -0.04 0.93 0.86 2da1A11 ILE 28 HD13 -0.21 -0.01 -0.08 -0.04 0.88 0.54 2da1A11 ASN 29 H 0.06 0.64 -0.55 -0.55 8.53 8.13 2da1A11 ASN 29 HA -0.04 -0.04 0.55 -0.75 4.76 4.47 2da1A11 ASN 29 HB2 -0.02 -0.01 -0.06 -0.04 2.88 2.76 2da1A11 ASN 29 HB3 0.02 0.03 -0.10 -0.04 2.79 2.70 2da1A11 ASN 29 HD21 0.35 -0.15 -0.07 -0.04 7.03 7.12 2da1A11 ASN 29 HD22 0.11 -0.05 -0.34 -0.04 7.74 7.42 2da1A11 ASN 30 H -0.13 0.06 0.09 -0.55 8.53 8.01 2da1A11 ASN 30 HA -0.61 0.08 0.38 -0.75 4.76 3.86 2da1A11 ASN 30 HB2 -0.11 -0.13 0.16 -0.04 2.88 2.76 2da1A11 ASN 30 HB3 -0.16 -0.00 0.04 -0.04 2.79 2.63 2da1A11 ASN 30 HD21 -0.12 -0.00 0.03 -0.04 7.03 6.90 2da1A11 ASN 30 HD22 -0.18 0.00 0.03 -0.04 7.74 7.56 2da1A11 SER 31 H -0.08 0.03 -0.12 -0.55 8.46 7.74 2da1A11 SER 31 HA -0.17 0.22 0.95 -0.75 4.49 4.74 2da1A11 SER 31 HB2 -0.01 -0.05 -0.05 -0.04 3.95 3.80 2da1A11 SER 31 HB3 -0.07 -0.04 0.00 -0.04 3.93 3.78 2da1A11 PRO 32 HA -0.18 0.11 0.38 -0.51 4.44 4.23 2da1A11 PRO 32 HB2 -0.27 -0.15 -0.04 -0.04 2.28 1.78 2da1A11 PRO 32 HB3 -0.42 0.09 0.02 -0.04 2.02 1.67 2da1A11 PRO 32 HG2 -0.42 -0.03 -0.05 -0.04 2.03 1.49 2da1A11 PRO 32 HG3 -1.20 0.05 -0.03 -0.04 2.03 0.81 2da1A11 PRO 32 HD2 -0.74 0.07 0.20 -0.04 3.68 3.17 2da1A11 PRO 32 HD3 -2.48 0.28 0.15 -0.04 3.65 1.56 2da1A11 SER 33 H -0.11 0.07 0.22 -0.55 8.46 8.09 2da1A11 SER 33 HA -0.06 0.33 0.93 -0.75 4.49 4.93 2da1A11 SER 33 HB2 -0.03 0.03 0.14 -0.04 3.95 4.04 2da1A11 SER 33 HB3 -0.04 0.20 0.05 -0.04 3.93 4.10 2da1A11 GLU 34 H -0.03 0.28 0.16 -0.55 8.60 8.46 2da1A11 GLU 34 HA -0.03 0.08 0.30 -0.75 4.29 3.89 2da1A11 GLU 34 HB2 -0.02 -0.01 0.12 -0.04 2.09 2.14 2da1A11 GLU 34 HB3 -0.01 0.06 -0.01 -0.04 1.99 1.99 2da1A11 GLU 34 HG2 -0.01 0.02 0.07 -0.04 2.34 2.37 2da1A11 GLU 34 HG3 -0.01 0.01 0.10 -0.04 2.34 2.39 2da1A11 GLU 35 H -0.03 -0.03 -0.70 -0.55 8.60 7.30 2da1A11 GLU 35 HA -0.02 0.15 0.54 -0.75 4.29 4.20 2da1A11 GLU 35 HB2 -0.02 -0.06 0.07 -0.04 2.09 2.04 2da1A11 GLU 35 HB3 -0.01 0.06 -0.03 -0.04 1.99 1.97 2da1A11 GLU 35 HG2 -0.01 -0.05 -0.03 -0.04 2.34 2.21 2da1A11 GLU 35 HG3 -0.00 0.05 0.00 -0.04 2.34 2.35 2da1A11 GLN 36 H -0.07 0.13 0.07 -0.55 8.47 8.05 2da1A11 GLN 36 HA -0.14 0.11 0.55 -0.75 4.36 4.13 2da1A11 GLN 36 HB2 -0.18 -0.18 0.24 -0.04 2.15 1.99 2da1A11 GLN 36 HB3 -0.42 0.10 0.05 -0.04 2.02 1.70 2da1A11 GLN 36 HG2 -0.00 0.10 0.04 -0.04 2.40 2.50 2da1A11 GLN 36 HG3 -0.04 -0.09 0.10 -0.04 2.39 2.33 2da1A11 GLN 36 HE21 0.13 0.03 -0.00 -0.04 6.97 7.08 2da1A11 GLN 36 HE22 0.09 0.20 -0.04 -0.04 7.69 7.89 2da1A11 ILE 37 H -0.11 0.60 -0.05 -0.55 8.25 8.14 2da1A11 ILE 37 HA -0.06 0.04 0.25 -0.75 4.18 3.65 2da1A11 ILE 37 HB -0.03 0.07 -0.12 -0.04 1.89 1.77 2da1A11 ILE 37 HG12 -0.13 0.00 -0.16 -0.04 1.49 1.17 2da1A11 ILE 37 HG13 -0.09 0.05 -0.57 -0.04 1.21 0.56 2da1A11 ILE 37 HG23 0.02 -0.01 0.01 -0.04 0.93 0.91 2da1A11 ILE 37 HD13 -0.03 0.03 -0.16 -0.04 0.88 0.67 2da1A11 LYS 38 H -0.05 0.16 -0.98 -0.55 8.42 6.99 2da1A11 LYS 38 HA -0.02 0.08 0.61 -0.75 4.32 4.23 2da1A11 LYS 38 HB2 -0.02 0.17 0.10 -0.04 1.87 2.08 2da1A11 LYS 38 HB3 -0.02 0.08 0.08 -0.04 1.79 1.89 2da1A11 LYS 38 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.41 2da1A11 LYS 38 HG3 -0.01 -0.03 -0.02 -0.04 1.46 1.36 2da1A11 LYS 38 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.58 2da1A11 LYS 38 HD3 -0.01 0.02 0.00 -0.04 1.68 1.66 2da1A11 LYS 38 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2da1A11 LYS 38 HE3 -0.00 -0.03 -0.00 -0.04 2.99 2.91 2da1A11 GLU 39 H -0.05 0.42 0.12 -0.55 8.60 8.54 2da1A11 GLU 39 HA -0.02 0.03 0.40 -0.75 4.29 3.95 2da1A11 GLU 39 HB2 -0.00 -0.02 0.13 -0.04 2.09 2.16 2da1A11 GLU 39 HB3 -0.03 0.12 0.24 -0.04 1.99 2.28 2da1A11 GLU 39 HG2 -0.17 0.10 0.19 -0.04 2.34 2.42 2da1A11 GLU 39 HG3 -0.07 -0.01 -0.38 -0.04 2.34 1.84 2da1A11 MET 40 H -0.09 0.57 -0.42 -0.55 8.47 7.98 2da1A11 MET 40 HA -0.04 0.08 0.57 -0.75 4.52 4.37 2da1A11 MET 40 HB2 -0.08 0.06 -0.02 -0.04 2.15 2.07 2da1A11 MET 40 HB3 -0.05 -0.04 -0.11 -0.04 2.03 1.79 2da1A11 MET 40 HG2 -0.13 0.02 -0.08 -0.04 2.63 2.40 2da1A11 MET 40 HG3 -0.39 0.00 -0.09 -0.04 2.56 2.04 2da1A11 MET 40 HE3 -0.31 0.02 -0.32 -0.04 2.10 1.44 2da1A11 ALA 41 H -0.03 0.35 -0.15 -0.55 8.40 8.02 2da1A11 ALA 41 HA -0.02 0.07 0.39 -0.75 4.34 4.03 2da1A11 ALA 41 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.46 2da1A11 ASP 42 H -0.02 0.23 -0.79 -0.55 8.40 7.27 2da1A11 ASP 42 HA -0.01 0.13 0.67 -0.75 4.63 4.67 2da1A11 ASP 42 HB2 -0.01 0.02 -0.00 -0.04 2.71 2.68 2da1A11 ASP 42 HB3 -0.01 0.06 -0.01 -0.04 2.70 2.71 2da1A11 LYS 43 H -0.01 0.27 -0.01 -0.55 8.42 8.12 2da1A11 LYS 43 HA 0.00 0.02 0.42 -0.75 4.32 4.01 2da1A11 LYS 43 HB2 0.00 -0.00 0.33 -0.04 1.87 2.16 2da1A11 LYS 43 HB3 0.02 -0.06 0.03 -0.04 1.79 1.74 2da1A11 LYS 43 HG2 0.02 -0.04 0.09 -0.04 1.46 1.49 2da1A11 LYS 43 HG3 0.02 0.22 0.16 -0.04 1.46 1.82 2da1A11 LYS 43 HD2 0.07 -0.03 0.02 -0.04 1.69 1.71 2da1A11 LYS 43 HD3 0.06 -0.04 0.02 -0.04 1.68 1.68 2da1A11 LYS 43 HE2 0.20 -0.04 -0.04 -0.04 2.99 3.07 2da1A11 LYS 43 HE3 0.06 0.02 -0.11 -0.04 2.99 2.92 2da1A11 SER 44 H -0.02 0.59 -0.13 -0.55 8.46 8.35 2da1A11 SER 44 HA -0.02 0.16 0.83 -0.75 4.49 4.70 2da1A11 SER 44 HB2 -0.06 -0.11 0.06 -0.04 3.95 3.80 2da1A11 SER 44 HB3 -0.05 0.02 0.04 -0.04 3.93 3.89 2da1A11 GLY 45 H -0.02 0.16 -0.16 -0.55 8.43 7.87 2da1A11 GLY 45 HA2 -0.01 0.12 0.39 -0.51 4.01 3.99 2da1A11 GLY 45 HA3 -0.02 0.13 0.89 -0.51 4.01 4.50 2da1A11 LEU 46 H -0.03 -0.06 -0.02 -0.55 8.37 7.70 2da1A11 LEU 46 HA -0.02 0.12 0.55 -0.75 4.35 4.25 2da1A11 LEU 46 HB2 -0.04 -0.03 0.02 -0.04 1.64 1.56 2da1A11 LEU 46 HB3 -0.02 -0.05 0.03 -0.04 1.64 1.56 2da1A11 LEU 46 HG -0.05 0.01 -0.11 -0.04 1.64 1.45 2da1A11 LEU 46 HD13 -0.13 -0.01 -0.09 -0.04 0.93 0.66 2da1A11 LEU 46 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.77 2da1A11 PRO 47 HA 0.00 0.22 0.46 -0.51 4.44 4.61 2da1A11 PRO 47 HB2 0.01 -0.25 0.18 -0.04 2.28 2.19 2da1A11 PRO 47 HB3 0.00 0.19 0.18 -0.04 2.02 2.36 2da1A11 PRO 47 HG2 0.01 -0.31 0.10 -0.04 2.03 1.80 2da1A11 PRO 47 HG3 0.00 0.17 0.11 -0.04 2.03 2.27 2da1A11 PRO 47 HD2 -0.00 0.03 0.22 -0.04 3.68 3.89 2da1A11 PRO 47 HD3 -0.01 0.30 0.25 -0.04 3.65 4.15 2da1A11 GLN 48 H 0.02 0.22 0.20 -0.55 8.47 8.37 2da1A11 GLN 48 HA 0.04 0.20 0.57 -0.75 4.36 4.41 2da1A11 GLN 48 HB2 0.02 0.01 0.12 -0.04 2.15 2.26 2da1A11 GLN 48 HB3 0.03 0.02 0.04 -0.04 2.02 2.06 2da1A11 GLN 48 HG2 0.01 0.10 -0.07 -0.04 2.40 2.39 2da1A11 GLN 48 HG3 0.01 0.02 0.03 -0.04 2.39 2.41 2da1A11 GLN 48 HE21 0.00 0.02 -0.01 -0.04 6.97 6.95 2da1A11 GLN 48 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 2da1A11 LYS 49 H 0.03 0.07 -0.09 -0.55 8.42 7.88 2da1A11 LYS 49 HA 0.07 0.17 0.55 -0.75 4.32 4.35 2da1A11 LYS 49 HB2 0.04 0.08 0.02 -0.04 1.87 1.96 2da1A11 LYS 49 HB3 0.03 0.05 0.08 -0.04 1.79 1.91 2da1A11 LYS 49 HG2 0.02 -0.13 0.10 -0.04 1.46 1.41 2da1A11 LYS 49 HG3 0.02 0.05 -0.08 -0.04 1.46 1.40 2da1A11 LYS 49 HD2 0.01 0.03 0.03 -0.04 1.69 1.72 2da1A11 LYS 49 HD3 0.00 0.05 0.03 -0.04 1.68 1.72 2da1A11 LYS 49 HE2 -0.01 0.06 -0.00 -0.04 2.99 3.00 2da1A11 LYS 49 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.85 2da1A11 VAL 50 H 0.05 0.05 -0.20 -0.55 8.24 7.59 2da1A11 VAL 50 HA 0.05 0.12 0.42 -0.75 4.13 3.97 2da1A11 VAL 50 HB 0.02 0.05 0.06 -0.04 2.12 2.22 2da1A11 VAL 50 HG13 0.03 0.00 -0.13 -0.04 0.97 0.84 2da1A11 VAL 50 HG23 -0.01 0.01 0.01 -0.04 0.95 0.93 2da1A11 ILE 51 H 0.10 0.30 -0.32 -0.55 8.25 7.77 2da1A11 ILE 51 HA 0.17 0.07 0.41 -0.75 4.18 4.08 2da1A11 ILE 51 HB 0.12 0.01 0.12 -0.04 1.89 2.10 2da1A11 ILE 51 HG12 -0.01 -0.05 -0.07 -0.04 1.49 1.31 2da1A11 ILE 51 HG13 0.03 -0.00 -0.07 -0.04 1.21 1.13 2da1A11 ILE 51 HG23 0.33 -0.02 -0.12 -0.04 0.93 1.08 2da1A11 ILE 51 HD13 0.01 0.01 -0.10 -0.04 0.88 0.75 2da1A11 LYS 52 H 0.18 0.37 -0.17 -0.55 8.42 8.25 2da1A11 LYS 52 HA 0.24 0.04 0.33 -0.75 4.32 4.17 2da1A11 LYS 52 HB2 0.13 0.10 0.21 -0.04 1.87 2.27 2da1A11 LYS 52 HB3 0.12 -0.02 -0.01 -0.04 1.79 1.84 2da1A11 LYS 52 HG2 0.05 -0.04 0.03 -0.04 1.46 1.46 2da1A11 LYS 52 HG3 0.08 -0.04 0.13 -0.04 1.46 1.58 2da1A11 LYS 52 HD2 0.05 0.06 -0.05 -0.04 1.69 1.72 2da1A11 LYS 52 HD3 0.05 -0.03 -0.01 -0.04 1.68 1.66 2da1A11 LYS 52 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.89 2da1A11 LYS 52 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2da1A11 HIS 53 H 0.29 0.34 -0.46 -0.55 8.41 8.03 2da1A11 HIS 53 HA 0.11 0.03 0.44 -0.75 4.63 4.47 2da1A11 HIS 53 HB2 0.08 0.00 0.10 -0.04 3.26 3.40 2da1A11 HIS 53 HB3 0.12 0.13 0.19 -0.04 3.20 3.59 2da1A11 HIS 53 HD2 0.03 0.01 -0.01 -0.04 6.97 6.96 2da1A11 HIS 53 HE1 0.02 0.01 -0.06 -0.04 7.75 7.68 2da1A11 TRP 54 H 0.53 0.53 -0.05 -0.55 7.97 8.43 2da1A11 TRP 54 HA 0.10 -0.04 0.36 -0.75 4.62 4.28 2da1A11 TRP 54 HB2 0.08 0.02 0.16 -0.04 3.23 3.44 2da1A11 TRP 54 HB3 0.00 0.12 0.18 -0.04 3.23 3.50 2da1A11 TRP 54 HD1 -0.03 -0.02 0.01 -0.04 7.22 7.14 2da1A11 TRP 54 HE1 -0.12 -0.01 -0.03 -0.04 10.20 9.99 2da1A11 TRP 54 HE3 -1.00 0.07 -0.18 -0.04 7.59 6.43 2da1A11 TRP 54 HZ2 -0.28 -0.02 -0.07 -0.04 7.44 7.03 2da1A11 TRP 54 HZ3 -1.83 0.13 -0.07 -0.04 7.13 5.32 2da1A11 TRP 54 HH2 -0.49 0.04 -0.18 -0.04 7.19 6.51 2da1A11 PHE 55 H 0.61 0.53 -0.37 -0.55 8.34 8.55 2da1A11 PHE 55 HA -0.04 0.03 0.42 -0.75 4.62 4.28 2da1A11 PHE 55 HB2 0.25 0.12 0.13 -0.04 3.15 3.62 2da1A11 PHE 55 HB3 0.20 -0.01 0.03 -0.04 3.06 3.25 2da1A11 PHE 55 HD2 0.43 0.16 0.05 -0.04 7.28 7.88 2da1A11 PHE 55 HE2 0.35 0.01 -0.01 -0.04 7.38 7.68 2da1A11 PHE 55 HZ 0.23 0.01 0.04 -0.04 7.32 7.56 2da1A11 ARG 56 H 0.14 0.42 -0.14 -0.55 8.46 8.32 2da1A11 ARG 56 HA 0.11 0.02 0.53 -0.75 4.34 4.24 2da1A11 ARG 56 HB2 0.07 0.02 0.15 -0.04 1.90 2.10 2da1A11 ARG 56 HB3 -0.07 0.05 0.29 -0.04 1.80 2.03 2da1A11 ARG 56 HG2 -0.03 -0.03 -0.02 -0.04 1.67 1.55 2da1A11 ARG 56 HG3 0.01 -0.02 -0.27 -0.04 1.67 1.35 2da1A11 ARG 56 HD2 0.23 -0.02 0.04 -0.04 3.22 3.42 2da1A11 ARG 56 HD3 0.10 0.01 0.03 -0.04 3.22 3.31 2da1A11 ASN 57 H -0.33 0.69 0.08 -0.55 8.53 8.42 2da1A11 ASN 57 HA -0.18 0.01 0.36 -0.75 4.76 4.19 2da1A11 ASN 57 HB2 -0.44 0.03 0.05 -0.04 2.88 2.47 2da1A11 ASN 57 HB3 -0.20 -0.00 -0.05 -0.04 2.79 2.50 2da1A11 ASN 57 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.96 2da1A11 ASN 57 HD22 0.10 -0.01 -0.02 -0.04 7.74 7.76 2da1A11 THR 58 H -0.50 0.65 -0.11 -0.55 8.28 7.78 2da1A11 THR 58 HA -0.39 -0.01 0.40 -0.75 4.39 3.64 2da1A11 THR 58 HB -1.22 0.05 0.14 -0.04 4.32 3.25 2da1A11 THR 58 HG23 -0.82 -0.02 -0.08 -0.04 1.22 0.26 2da1A11 LEU 59 H -0.17 0.49 -0.12 -0.55 8.37 8.02 2da1A11 LEU 59 HA 0.18 0.01 0.42 -0.75 4.35 4.20 2da1A11 LEU 59 HB2 0.38 0.05 0.19 -0.04 1.64 2.22 2da1A11 LEU 59 HB3 0.13 0.08 0.33 -0.04 1.64 2.13 2da1A11 LEU 59 HG 0.03 -0.03 -0.27 -0.04 1.64 1.33 2da1A11 LEU 59 HD13 0.05 -0.01 -0.00 -0.04 0.93 0.93 2da1A11 LEU 59 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.83 2da1A11 PHE 60 H 0.13 0.65 0.08 -0.55 8.34 8.64 2da1A11 PHE 60 HA -0.02 -0.03 0.35 -0.75 4.62 4.17 2da1A11 PHE 60 HB2 -0.05 0.12 0.16 -0.04 3.15 3.34 2da1A11 PHE 60 HB3 -0.07 0.00 0.02 -0.04 3.06 2.97 2da1A11 PHE 60 HD2 -0.03 0.01 -0.08 -0.04 7.28 7.15 2da1A11 PHE 60 HE2 -0.01 -0.02 -0.01 -0.04 7.38 7.29 2da1A11 PHE 60 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 2da1A11 LYS 61 H 0.06 0.45 -0.48 -0.55 8.42 7.90 2da1A11 LYS 61 HA 0.09 -0.05 0.46 -0.75 4.32 4.06 2da1A11 LYS 61 HB2 -0.08 0.23 0.27 -0.04 1.87 2.24 2da1A11 LYS 61 HB3 -0.04 -0.09 -0.01 -0.04 1.79 1.62 2da1A11 LYS 61 HG2 -0.01 -0.10 0.04 -0.04 1.46 1.35 2da1A11 LYS 61 HG3 -0.04 0.07 0.10 -0.04 1.46 1.55 2da1A11 LYS 61 HD2 -0.06 -0.02 -0.03 -0.04 1.69 1.54 2da1A11 LYS 61 HD3 -0.04 -0.08 -0.02 -0.04 1.68 1.49 2da1A11 LYS 61 HE2 -0.12 -0.02 -0.16 -0.04 2.99 2.65 2da1A11 LYS 61 HE3 -0.16 0.00 -0.28 -0.04 2.99 2.51 2da1A11 GLU 62 H -0.03 0.70 0.06 -0.55 8.60 8.78 2da1A11 GLU 62 HA -0.02 -0.06 0.37 -0.75 4.29 3.82 2da1A11 GLU 62 HB2 0.05 0.15 0.24 -0.04 2.09 2.49 2da1A11 GLU 62 HB3 0.04 -0.07 0.03 -0.04 1.99 1.95 2da1A11 GLU 62 HG2 -0.12 0.13 0.11 -0.04 2.34 2.42 2da1A11 GLU 62 HG3 -0.07 -0.08 -0.02 -0.04 2.34 2.13 2da1A11 ARG 63 H -0.01 0.40 -0.48 -0.55 8.46 7.82 2da1A11 ARG 63 HA -0.03 -0.04 0.38 -0.75 4.34 3.90 2da1A11 ARG 63 HB2 -0.13 0.28 0.12 -0.04 1.90 2.13 2da1A11 ARG 63 HB3 -0.12 -0.12 0.02 -0.04 1.80 1.55 2da1A11 ARG 63 HG2 -0.07 0.14 -0.02 -0.04 1.67 1.67 2da1A11 ARG 63 HG3 -0.25 -0.10 -0.01 -0.04 1.67 1.27 2da1A11 ARG 63 HD2 -0.06 0.04 0.02 -0.04 3.22 3.19 2da1A11 ARG 63 HD3 -0.07 -0.05 -0.03 -0.04 3.22 3.03 2da1A11 GLN 64 H 0.02 0.46 -0.30 -0.55 8.47 8.09 2da1A11 GLN 64 HA 0.02 -0.14 0.33 -0.75 4.36 3.81 2da1A11 GLN 64 HB2 0.02 -0.22 0.09 -0.04 2.15 2.00 2da1A11 GLN 64 HB3 0.03 0.13 0.22 -0.04 2.02 2.36 2da1A11 GLN 64 HG2 0.00 0.22 -0.04 -0.04 2.40 2.54 2da1A11 GLN 64 HG3 0.00 -0.01 -0.50 -0.04 2.39 1.84 2da1A11 GLN 64 HE21 0.00 0.04 -0.28 -0.04 6.97 6.69 2da1A11 GLN 64 HE22 -0.00 -0.07 -0.09 -0.04 7.69 7.49 2da1A11 SER 65 H 0.01 -0.10 0.18 -0.55 8.46 8.00 2da1A11 SER 65 HA -0.00 0.26 0.98 -0.75 4.49 4.98 2da1A11 SER 65 HB2 -0.00 0.05 0.02 -0.04 3.95 3.98 2da1A11 SER 65 HB3 0.00 -0.13 0.14 -0.04 3.93 3.90 2da1A11 GLY 66 H 0.01 -0.07 0.14 -0.55 8.43 7.96 2da1A11 GLY 66 HA2 0.00 -0.02 0.34 -0.51 4.01 3.83 2da1A11 GLY 66 HA3 0.00 0.13 0.36 -0.51 4.01 3.99 2da1A11 PRO 67 HA 0.00 0.07 0.44 -0.51 4.44 4.44 2da1A11 PRO 67 HB2 0.00 0.04 -0.00 -0.04 2.28 2.28 2da1A11 PRO 67 HB3 0.00 0.00 0.11 -0.04 2.02 2.09 2da1A11 PRO 67 HG2 0.00 0.01 0.15 -0.04 2.03 2.14 2da1A11 PRO 67 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 2da1A11 PRO 67 HD2 0.00 0.16 0.22 -0.04 3.68 4.02 2da1A11 PRO 67 HD3 0.00 0.09 0.18 -0.04 3.65 3.88 2da1A11 SER 68 H 0.00 0.11 -0.02 -0.55 8.46 8.01 2da1A11 SER 68 HA 0.00 0.13 0.94 -0.75 4.49 4.80 2da1A11 SER 68 HB2 0.00 0.06 0.04 -0.04 3.95 4.01 2da1A11 SER 68 HB3 0.00 -0.07 0.01 -0.04 3.93 3.83 2da1A11 SER 69 H 0.00 0.09 0.09 -0.55 8.46 8.10 2da1A11 SER 69 HA 0.00 0.25 0.51 -0.75 4.49 4.49 2da1A11 SER 69 HB2 0.00 0.06 0.07 -0.04 3.95 4.04 2da1A11 SER 69 HB3 0.00 -0.05 0.03 -0.04 3.93 3.87 2da1A11 GLY 70 H 0.00 0.20 0.07 -0.55 8.43 8.16 2da1A11 GLY 70 HA2 0.00 0.02 0.14 -0.51 4.01 3.66 2da1A11 GLY 70 HA3 0.00 0.18 0.44 -0.51 4.01 4.11