============================================================================= 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 2.709 -4.936 4.218 -99.200 -91.000 PHE 26 1.000 6.134 4.934 1.325 -99.200 -91.000 HIS 53 0.900 6.510 1.504 -11.447 -99.200 -91.000 TRP 54 1.040 2.196 2.076 -5.594 -99.200 -91.000 TRP6 54 1.020 2.794 2.310 -3.324 -99.200 -91.000 PHE 55 1.000 6.120 -0.597 -1.292 -99.200 -91.000 PHE 60 1.000 13.956 9.165 -7.673 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2da1A1 GLY 1 HA2 -0.00 -0.01 0.11 -0.51 4.01 3.59 2da1A1 GLY 1 HA3 -0.00 -0.14 0.16 -0.51 4.01 3.52 2da1A1 SER 2 H -0.00 -0.05 0.06 -0.55 8.46 7.92 2da1A1 SER 2 HA -0.00 0.26 0.88 -0.75 4.49 4.88 2da1A1 SER 2 HB2 -0.00 -0.10 0.11 -0.04 3.95 3.92 2da1A1 SER 2 HB3 -0.00 0.02 -0.03 -0.04 3.93 3.88 2da1A1 SER 3 H -0.00 -0.11 0.08 -0.55 8.46 7.88 2da1A1 SER 3 HA -0.00 0.29 0.93 -0.75 4.49 4.95 2da1A1 SER 3 HB2 -0.00 0.04 -0.02 -0.04 3.95 3.93 2da1A1 SER 3 HB3 -0.00 0.07 -0.07 -0.04 3.93 3.88 2da1A1 GLY 4 H -0.00 -0.00 0.02 -0.55 8.43 7.90 2da1A1 GLY 4 HA2 -0.00 0.08 0.34 -0.51 4.01 3.91 2da1A1 GLY 4 HA3 -0.00 0.20 0.61 -0.51 4.01 4.30 2da1A1 SER 5 H -0.00 0.23 -0.01 -0.55 8.46 8.14 2da1A1 SER 5 HA -0.00 0.01 0.49 -0.75 4.49 4.23 2da1A1 SER 5 HB2 -0.00 0.05 -0.00 -0.04 3.95 3.96 2da1A1 SER 5 HB3 -0.00 0.21 -0.05 -0.04 3.93 4.04 2da1A1 SER 6 H -0.00 0.13 0.12 -0.55 8.46 8.16 2da1A1 SER 6 HA -0.00 0.05 0.52 -0.75 4.49 4.31 2da1A1 SER 6 HB2 -0.00 0.02 0.00 -0.04 3.95 3.93 2da1A1 SER 6 HB3 -0.00 -0.00 0.09 -0.04 3.93 3.98 2da1A1 GLY 7 H -0.00 0.19 0.13 -0.55 8.43 8.20 2da1A1 GLY 7 HA2 -0.00 0.14 0.86 -0.51 4.01 4.50 2da1A1 GLY 7 HA3 -0.00 0.07 0.29 -0.51 4.01 3.85 2da1A1 LYS 8 H -0.00 0.07 0.06 -0.55 8.42 8.00 2da1A1 LYS 8 HA -0.00 0.22 0.95 -0.75 4.32 4.74 2da1A1 LYS 8 HB2 -0.00 -0.06 0.09 -0.04 1.87 1.85 2da1A1 LYS 8 HB3 -0.00 0.02 -0.03 -0.04 1.79 1.74 2da1A1 LYS 8 HG2 -0.00 0.01 -0.04 -0.04 1.46 1.39 2da1A1 LYS 8 HG3 -0.00 0.11 -0.07 -0.04 1.46 1.45 2da1A1 LYS 8 HD2 -0.00 0.02 -0.14 -0.04 1.69 1.53 2da1A1 LYS 8 HD3 -0.00 -0.18 -0.38 -0.04 1.68 1.08 2da1A1 LYS 8 HE2 -0.00 -0.02 -0.08 -0.04 2.99 2.85 2da1A1 LYS 8 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.92 2da1A1 ARG 9 H -0.00 -0.05 0.14 -0.55 8.46 8.00 2da1A1 ARG 9 HA -0.02 0.04 0.41 -0.75 4.34 4.01 2da1A1 ARG 9 HB2 0.00 -0.01 0.10 -0.04 1.90 1.96 2da1A1 ARG 9 HB3 -0.00 0.13 0.07 -0.04 1.80 1.95 2da1A1 ARG 9 HG2 0.01 -0.01 0.04 -0.04 1.67 1.67 2da1A1 ARG 9 HG3 0.01 -0.06 0.08 -0.04 1.67 1.66 2da1A1 ARG 9 HD2 0.02 0.02 0.01 -0.04 3.22 3.24 2da1A1 ARG 9 HD3 0.05 -0.02 0.01 -0.04 3.22 3.22 2da1A1 PRO 10 HA -0.01 0.10 0.40 -0.51 4.44 4.42 2da1A1 PRO 10 HB2 -0.02 -0.11 0.07 -0.04 2.28 2.18 2da1A1 PRO 10 HB3 -0.02 0.05 0.13 -0.04 2.02 2.13 2da1A1 PRO 10 HG2 -0.03 0.02 -0.03 -0.04 2.03 1.95 2da1A1 PRO 10 HG3 -0.04 0.01 0.05 -0.04 2.03 2.01 2da1A1 PRO 10 HD2 -0.03 0.06 0.18 -0.04 3.68 3.85 2da1A1 PRO 10 HD3 -0.04 0.15 0.18 -0.04 3.65 3.90 2da1A1 ARG 11 H -0.01 0.07 0.13 -0.55 8.46 8.10 2da1A1 ARG 11 HA -0.01 0.08 0.34 -0.75 4.34 4.00 2da1A1 ARG 11 HB2 -0.01 -0.10 0.16 -0.04 1.90 1.92 2da1A1 ARG 11 HB3 -0.01 0.02 -0.03 -0.04 1.80 1.75 2da1A1 ARG 11 HG2 -0.00 0.05 0.06 -0.04 1.67 1.73 2da1A1 ARG 11 HG3 -0.01 -0.01 0.09 -0.04 1.67 1.70 2da1A1 ARG 11 HD2 -0.00 0.01 0.02 -0.04 3.22 3.20 2da1A1 ARG 11 HD3 -0.01 -0.03 0.03 -0.04 3.22 3.17 2da1A1 THR 12 H -0.01 -0.08 -0.20 -0.55 8.28 7.44 2da1A1 THR 12 HA -0.01 0.01 0.29 -0.75 4.39 3.92 2da1A1 THR 12 HB -0.01 -0.03 -0.01 -0.04 4.32 4.23 2da1A1 THR 12 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.20 2da1A1 ARG 13 H -0.01 0.14 0.13 -0.55 8.46 8.16 2da1A1 ARG 13 HA 0.01 0.04 0.52 -0.75 4.34 4.15 2da1A1 ARG 13 HB2 -0.00 0.29 -0.29 -0.04 1.90 1.86 2da1A1 ARG 13 HB3 -0.00 -0.09 -0.05 -0.04 1.80 1.63 2da1A1 ARG 13 HG2 0.01 0.03 -0.01 -0.04 1.67 1.66 2da1A1 ARG 13 HG3 0.01 0.02 0.13 -0.04 1.67 1.80 2da1A1 ARG 13 HD2 0.00 0.10 -0.00 -0.04 3.22 3.28 2da1A1 ARG 13 HD3 0.00 -0.06 -0.04 -0.04 3.22 3.08 2da1A1 ILE 14 H 0.01 0.17 0.12 -0.55 8.25 8.00 2da1A1 ILE 14 HA -0.03 0.09 0.70 -0.75 4.18 4.18 2da1A1 ILE 14 HB 0.00 0.03 0.07 -0.04 1.89 1.95 2da1A1 ILE 14 HG12 -0.06 0.01 -0.08 -0.04 1.49 1.32 2da1A1 ILE 14 HG13 0.01 -0.05 -0.05 -0.04 1.21 1.08 2da1A1 ILE 14 HG23 -0.14 0.02 -0.04 -0.04 0.93 0.73 2da1A1 ILE 14 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 2da1A1 THR 15 H -0.04 0.11 0.21 -0.55 8.28 8.01 2da1A1 THR 15 HA -0.01 0.31 0.83 -0.75 4.39 4.75 2da1A1 THR 15 HB -0.02 0.18 0.07 -0.04 4.32 4.51 2da1A1 THR 15 HG23 -0.03 -0.04 0.06 -0.04 1.22 1.17 2da1A1 ASP 16 H -0.01 0.27 0.19 -0.55 8.40 8.29 2da1A1 ASP 16 HA -0.02 0.10 0.44 -0.75 4.63 4.40 2da1A1 ASP 16 HB2 -0.01 0.02 0.09 -0.04 2.71 2.78 2da1A1 ASP 16 HB3 -0.01 0.06 0.09 -0.04 2.70 2.80 2da1A1 ASP 17 H -0.03 0.07 -0.20 -0.55 8.40 7.70 2da1A1 ASP 17 HA -0.02 0.15 0.46 -0.75 4.63 4.46 2da1A1 ASP 17 HB2 -0.03 0.00 0.02 -0.04 2.71 2.67 2da1A1 ASP 17 HB3 -0.02 0.10 0.07 -0.04 2.70 2.81 2da1A1 GLN 18 H -0.06 0.06 -0.40 -0.55 8.47 7.52 2da1A1 GLN 18 HA -0.09 0.22 0.68 -0.75 4.36 4.42 2da1A1 GLN 18 HB2 -0.09 -0.12 0.19 -0.04 2.15 2.09 2da1A1 GLN 18 HB3 -0.14 0.01 -0.03 -0.04 2.02 1.82 2da1A1 GLN 18 HG2 -0.06 0.13 0.01 -0.04 2.40 2.43 2da1A1 GLN 18 HG3 -0.05 -0.06 0.02 -0.04 2.39 2.25 2da1A1 GLN 18 HE21 -0.06 -0.26 0.11 -0.04 6.97 6.72 2da1A1 GLN 18 HE22 -0.05 0.05 -0.07 -0.04 7.69 7.58 2da1A1 LEU 19 H -0.12 0.68 0.08 -0.55 8.37 8.47 2da1A1 LEU 19 HA -0.46 0.05 0.36 -0.75 4.35 3.54 2da1A1 LEU 19 HB2 -0.09 0.04 0.01 -0.04 1.64 1.55 2da1A1 LEU 19 HB3 -0.06 0.01 0.10 -0.04 1.64 1.65 2da1A1 LEU 19 HG -0.02 -0.03 -0.24 -0.04 1.64 1.31 2da1A1 LEU 19 HD13 0.05 -0.00 -0.04 -0.04 0.93 0.90 2da1A1 LEU 19 HD23 0.09 0.01 -0.06 -0.04 0.89 0.88 2da1A1 ARG 20 H -0.08 0.44 -0.21 -0.55 8.46 8.06 2da1A1 ARG 20 HA -0.02 0.01 0.34 -0.75 4.34 3.92 2da1A1 ARG 20 HB2 0.00 -0.02 0.02 -0.04 1.90 1.87 2da1A1 ARG 20 HB3 -0.01 0.09 0.14 -0.04 1.80 1.97 2da1A1 ARG 20 HG2 -0.04 -0.00 -0.10 -0.04 1.67 1.48 2da1A1 ARG 20 HG3 -0.02 0.01 -0.13 -0.04 1.67 1.48 2da1A1 ARG 20 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.15 2da1A1 ARG 20 HD3 -0.01 -0.01 0.10 -0.04 3.22 3.26 2da1A1 VAL 21 H -0.09 0.26 -0.63 -0.55 8.24 7.22 2da1A1 VAL 21 HA 0.06 0.03 0.40 -0.75 4.13 3.87 2da1A1 VAL 21 HB -0.13 0.21 0.09 -0.04 2.12 2.24 2da1A1 VAL 21 HG13 -0.10 -0.02 -0.07 -0.04 0.97 0.73 2da1A1 VAL 21 HG23 -0.03 0.05 0.05 -0.04 0.95 0.98 2da1A1 LEU 22 H -0.31 0.41 -0.20 -0.55 8.37 7.71 2da1A1 LEU 22 HA -0.20 0.05 0.54 -0.75 4.35 3.99 2da1A1 LEU 22 HB2 -1.72 0.06 0.04 -0.04 1.64 -0.01 2da1A1 LEU 22 HB3 -1.48 -0.03 0.05 -0.04 1.64 0.14 2da1A1 LEU 22 HG -0.55 0.24 0.09 -0.04 1.64 1.37 2da1A1 LEU 22 HD13 -1.33 -0.04 -0.09 -0.04 0.93 -0.57 2da1A1 LEU 22 HD23 -0.28 -0.03 -0.11 -0.04 0.89 0.43 2da1A1 ARG 23 H -0.17 0.52 -0.09 -0.55 8.46 8.17 2da1A1 ARG 23 HA 0.20 0.10 0.47 -0.75 4.34 4.36 2da1A1 ARG 23 HB2 0.03 0.02 0.13 -0.04 1.90 2.04 2da1A1 ARG 23 HB3 0.11 0.00 -0.05 -0.04 1.80 1.82 2da1A1 ARG 23 HG2 0.13 -0.01 -0.08 -0.04 1.67 1.67 2da1A1 ARG 23 HG3 0.08 -0.05 -0.10 -0.04 1.67 1.56 2da1A1 ARG 23 HD2 0.10 0.03 -0.01 -0.04 3.22 3.29 2da1A1 ARG 23 HD3 0.12 -0.01 -0.05 -0.04 3.22 3.24 2da1A1 GLN 24 H 0.10 0.67 0.03 -0.55 8.47 8.73 2da1A1 GLN 24 HA 0.11 0.01 0.34 -0.75 4.36 4.06 2da1A1 GLN 24 HB2 0.21 0.06 0.11 -0.04 2.15 2.49 2da1A1 GLN 24 HB3 0.06 -0.04 -0.01 -0.04 2.02 2.00 2da1A1 GLN 24 HG2 0.07 0.03 0.13 -0.04 2.40 2.59 2da1A1 GLN 24 HG3 0.07 -0.03 -0.02 -0.04 2.39 2.37 2da1A1 GLN 24 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.94 2da1A1 GLN 24 HE22 0.03 -0.01 -0.00 -0.04 7.69 7.66 2da1A1 TYR 25 H 0.48 0.27 -0.47 -0.55 8.29 8.01 2da1A1 TYR 25 HA 0.12 -0.03 0.37 -0.75 4.56 4.27 2da1A1 TYR 25 HB2 0.31 0.14 0.05 -0.04 3.06 3.52 2da1A1 TYR 25 HB3 0.22 -0.02 -0.06 -0.04 2.98 3.08 2da1A1 TYR 25 HD2 0.06 0.04 0.04 -0.04 7.15 7.25 2da1A1 TYR 25 HE2 0.02 -0.05 0.01 -0.04 6.85 6.79 2da1A1 PHE 26 H 0.52 0.22 -0.42 -0.55 8.34 8.11 2da1A1 PHE 26 HA 0.45 0.24 0.31 -0.75 4.62 4.87 2da1A1 PHE 26 HB2 0.30 0.01 0.26 -0.04 3.15 3.68 2da1A1 PHE 26 HB3 0.19 -0.03 0.09 -0.04 3.06 3.27 2da1A1 PHE 26 HD2 0.35 0.04 0.03 -0.04 7.28 7.66 2da1A1 PHE 26 HE2 0.12 -0.02 0.03 -0.04 7.38 7.47 2da1A1 PHE 26 HZ 0.01 -0.04 0.02 -0.04 7.32 7.26 2da1A1 ASP 27 H 0.26 0.30 -0.30 -0.55 8.40 8.11 2da1A1 ASP 27 HA 0.02 0.00 0.30 -0.75 4.63 4.20 2da1A1 ASP 27 HB2 0.12 -0.01 0.08 -0.04 2.71 2.86 2da1A1 ASP 27 HB3 0.05 -0.01 0.08 -0.04 2.70 2.78 2da1A1 ILE 28 H 0.04 0.22 -0.11 -0.55 8.25 7.85 2da1A1 ILE 28 HA -0.02 -0.05 0.35 -0.75 4.18 3.70 2da1A1 ILE 28 HB -0.03 0.10 0.16 -0.04 1.89 2.08 2da1A1 ILE 28 HG12 -0.12 -0.07 0.02 -0.04 1.49 1.27 2da1A1 ILE 28 HG13 -0.05 -0.03 0.05 -0.04 1.21 1.14 2da1A1 ILE 28 HG23 -0.05 -0.04 -0.10 -0.04 0.93 0.71 2da1A1 ILE 28 HD13 -0.09 -0.01 0.04 -0.04 0.88 0.78 2da1A1 ASN 29 H 0.06 0.73 -0.18 -0.55 8.53 8.60 2da1A1 ASN 29 HA -0.03 0.07 0.77 -0.75 4.76 4.81 2da1A1 ASN 29 HB2 -0.00 -0.01 -0.13 -0.04 2.88 2.69 2da1A1 ASN 29 HB3 0.04 -0.07 -0.08 -0.04 2.79 2.63 2da1A1 ASN 29 HD21 -0.00 -0.16 -0.02 -0.04 7.03 6.80 2da1A1 ASN 29 HD22 -0.02 -0.03 -0.00 -0.04 7.74 7.64 2da1A1 ASN 30 H -0.09 0.07 0.09 -0.55 8.53 8.05 2da1A1 ASN 30 HA -0.42 0.13 0.38 -0.75 4.76 4.10 2da1A1 ASN 30 HB2 -0.05 -0.16 0.15 -0.04 2.88 2.78 2da1A1 ASN 30 HB3 -0.11 0.01 0.08 -0.04 2.79 2.72 2da1A1 ASN 30 HD21 -0.06 0.01 0.06 -0.04 7.03 7.00 2da1A1 ASN 30 HD22 -0.05 -0.04 0.06 -0.04 7.74 7.67 2da1A1 SER 31 H -0.03 0.03 -0.08 -0.55 8.46 7.83 2da1A1 SER 31 HA -0.22 0.24 0.93 -0.75 4.49 4.70 2da1A1 SER 31 HB2 -0.04 -0.06 0.00 -0.04 3.95 3.80 2da1A1 SER 31 HB3 -0.09 0.02 0.04 -0.04 3.93 3.86 2da1A1 PRO 32 HA -0.10 0.08 0.40 -0.51 4.44 4.30 2da1A1 PRO 32 HB2 -0.17 -0.12 -0.11 -0.04 2.28 1.83 2da1A1 PRO 32 HB3 -0.26 0.10 -0.00 -0.04 2.02 1.81 2da1A1 PRO 32 HG2 -0.35 -0.04 -0.01 -0.04 2.03 1.58 2da1A1 PRO 32 HG3 -0.87 0.06 -0.03 -0.04 2.03 1.14 2da1A1 PRO 32 HD2 -0.81 0.07 0.20 -0.04 3.68 3.10 2da1A1 PRO 32 HD3 -2.72 0.29 0.16 -0.04 3.65 1.34 2da1A1 SER 33 H -0.02 0.10 0.21 -0.55 8.46 8.20 2da1A1 SER 33 HA -0.03 0.30 0.77 -0.75 4.49 4.77 2da1A1 SER 33 HB2 -0.01 0.19 0.11 -0.04 3.95 4.19 2da1A1 SER 33 HB3 0.00 0.02 0.19 -0.04 3.93 4.10 2da1A1 GLU 34 H -0.01 0.28 0.17 -0.55 8.60 8.49 2da1A1 GLU 34 HA -0.01 0.08 0.31 -0.75 4.29 3.92 2da1A1 GLU 34 HB2 -0.00 0.00 0.06 -0.04 2.09 2.11 2da1A1 GLU 34 HB3 -0.00 0.05 0.07 -0.04 1.99 2.07 2da1A1 GLU 34 HG2 -0.00 0.03 0.08 -0.04 2.34 2.41 2da1A1 GLU 34 HG3 -0.00 -0.01 0.13 -0.04 2.34 2.42 2da1A1 GLU 35 H -0.00 -0.06 -0.83 -0.55 8.60 7.16 2da1A1 GLU 35 HA 0.00 0.17 0.63 -0.75 4.29 4.34 2da1A1 GLU 35 HB2 0.01 -0.05 0.06 -0.04 2.09 2.07 2da1A1 GLU 35 HB3 0.02 0.06 -0.01 -0.04 1.99 2.01 2da1A1 GLU 35 HG2 0.00 -0.06 -0.08 -0.04 2.34 2.17 2da1A1 GLU 35 HG3 0.01 0.05 -0.00 -0.04 2.34 2.35 2da1A1 GLN 36 H 0.01 0.13 0.09 -0.55 8.47 8.15 2da1A1 GLN 36 HA 0.04 0.11 0.55 -0.75 4.36 4.31 2da1A1 GLN 36 HB2 -0.00 -0.16 0.23 -0.04 2.15 2.18 2da1A1 GLN 36 HB3 0.07 0.10 0.05 -0.04 2.02 2.19 2da1A1 GLN 36 HG2 0.06 -0.08 0.08 -0.04 2.40 2.42 2da1A1 GLN 36 HG3 0.09 0.03 0.11 -0.04 2.39 2.57 2da1A1 GLN 36 HE21 0.10 -0.07 -0.08 -0.04 6.97 6.88 2da1A1 GLN 36 HE22 0.17 0.06 -0.01 -0.04 7.69 7.87 2da1A1 ILE 37 H -0.03 0.68 -0.11 -0.55 8.25 8.24 2da1A1 ILE 37 HA -0.05 0.05 0.28 -0.75 4.18 3.71 2da1A1 ILE 37 HB -0.01 0.06 -0.11 -0.04 1.89 1.79 2da1A1 ILE 37 HG12 -0.09 0.00 -0.16 -0.04 1.49 1.21 2da1A1 ILE 37 HG13 -0.05 0.08 -0.56 -0.04 1.21 0.64 2da1A1 ILE 37 HG23 0.01 -0.01 0.01 -0.04 0.93 0.91 2da1A1 ILE 37 HD13 -0.02 0.02 -0.13 -0.04 0.88 0.71 2da1A1 LYS 38 H -0.01 0.18 -0.76 -0.55 8.42 7.27 2da1A1 LYS 38 HA -0.01 0.08 0.55 -0.75 4.32 4.19 2da1A1 LYS 38 HB2 -0.00 0.13 0.11 -0.04 1.87 2.06 2da1A1 LYS 38 HB3 -0.00 0.08 0.10 -0.04 1.79 1.93 2da1A1 LYS 38 HG2 -0.00 0.01 -0.01 -0.04 1.46 1.42 2da1A1 LYS 38 HG3 -0.00 -0.02 -0.05 -0.04 1.46 1.35 2da1A1 LYS 38 HD2 -0.00 -0.05 0.00 -0.04 1.69 1.60 2da1A1 LYS 38 HD3 -0.00 0.03 0.01 -0.04 1.68 1.68 2da1A1 LYS 38 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2da1A1 LYS 38 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 2da1A1 GLU 39 H -0.01 0.45 0.04 -0.55 8.60 8.54 2da1A1 GLU 39 HA -0.00 0.04 0.38 -0.75 4.29 3.96 2da1A1 GLU 39 HB2 0.03 -0.01 0.12 -0.04 2.09 2.18 2da1A1 GLU 39 HB3 0.02 0.13 0.22 -0.04 1.99 2.32 2da1A1 GLU 39 HG2 0.00 0.10 0.22 -0.04 2.34 2.62 2da1A1 GLU 39 HG3 0.01 0.00 -0.35 -0.04 2.34 1.96 2da1A1 MET 40 H -0.07 0.58 -0.34 -0.55 8.47 8.09 2da1A1 MET 40 HA -0.11 0.07 0.57 -0.75 4.52 4.30 2da1A1 MET 40 HB2 -0.16 0.09 0.04 -0.04 2.15 2.08 2da1A1 MET 40 HB3 -0.19 -0.04 -0.09 -0.04 2.03 1.66 2da1A1 MET 40 HG2 -0.55 -0.00 -0.02 -0.04 2.63 2.02 2da1A1 MET 40 HG3 -0.46 0.00 -0.02 -0.04 2.56 2.04 2da1A1 MET 40 HE3 -0.18 0.02 -0.22 -0.04 2.10 1.68 2da1A1 ALA 41 H -0.05 0.38 -0.17 -0.55 8.40 8.01 2da1A1 ALA 41 HA -0.04 0.01 0.38 -0.75 4.34 3.94 2da1A1 ALA 41 HB3 -0.02 0.05 0.14 -0.04 1.41 1.54 2da1A1 ASP 42 H -0.03 0.21 -0.90 -0.55 8.40 7.14 2da1A1 ASP 42 HA -0.02 0.12 0.69 -0.75 4.63 4.67 2da1A1 ASP 42 HB2 -0.01 0.01 -0.01 -0.04 2.71 2.66 2da1A1 ASP 42 HB3 -0.01 0.08 0.01 -0.04 2.70 2.74 2da1A1 LYS 43 H -0.03 0.26 0.07 -0.55 8.42 8.16 2da1A1 LYS 43 HA -0.01 0.01 0.42 -0.75 4.32 3.99 2da1A1 LYS 43 HB2 -0.05 -0.03 0.31 -0.04 1.87 2.06 2da1A1 LYS 43 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.74 2da1A1 LYS 43 HG2 0.02 -0.05 0.09 -0.04 1.46 1.47 2da1A1 LYS 43 HG3 0.00 0.23 0.19 -0.04 1.46 1.85 2da1A1 LYS 43 HD2 0.01 -0.06 -0.05 -0.04 1.69 1.55 2da1A1 LYS 43 HD3 0.07 -0.03 0.01 -0.04 1.68 1.69 2da1A1 LYS 43 HE2 0.04 0.08 -0.03 -0.04 2.99 3.04 2da1A1 LYS 43 HE3 0.13 -0.06 -0.06 -0.04 2.99 2.95 2da1A1 SER 44 H -0.05 0.54 -0.16 -0.55 8.46 8.24 2da1A1 SER 44 HA -0.05 0.17 0.79 -0.75 4.49 4.65 2da1A1 SER 44 HB2 -0.09 -0.10 0.06 -0.04 3.95 3.79 2da1A1 SER 44 HB3 -0.10 0.02 0.03 -0.04 3.93 3.84 2da1A1 GLY 45 H -0.04 0.17 -0.20 -0.55 8.43 7.81 2da1A1 GLY 45 HA2 -0.02 0.08 0.37 -0.51 4.01 3.93 2da1A1 GLY 45 HA3 -0.03 0.13 0.89 -0.51 4.01 4.49 2da1A1 LEU 46 H -0.05 -0.06 0.01 -0.55 8.37 7.72 2da1A1 LEU 46 HA -0.02 0.13 0.67 -0.75 4.35 4.37 2da1A1 LEU 46 HB2 -0.06 -0.02 0.03 -0.04 1.64 1.55 2da1A1 LEU 46 HB3 -0.03 -0.06 0.04 -0.04 1.64 1.55 2da1A1 LEU 46 HG -0.06 0.03 -0.18 -0.04 1.64 1.39 2da1A1 LEU 46 HD13 -0.13 -0.01 -0.10 -0.04 0.93 0.64 2da1A1 LEU 46 HD23 -0.04 -0.00 -0.08 -0.04 0.89 0.73 2da1A1 PRO 47 HA -0.00 0.21 0.45 -0.51 4.44 4.59 2da1A1 PRO 47 HB2 0.01 -0.25 0.17 -0.04 2.28 2.18 2da1A1 PRO 47 HB3 0.00 0.18 0.17 -0.04 2.02 2.33 2da1A1 PRO 47 HG2 0.01 -0.29 0.10 -0.04 2.03 1.80 2da1A1 PRO 47 HG3 -0.00 0.15 0.11 -0.04 2.03 2.25 2da1A1 PRO 47 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 2da1A1 PRO 47 HD3 -0.01 0.29 0.24 -0.04 3.65 4.13 2da1A1 GLN 48 H 0.01 0.21 0.19 -0.55 8.47 8.34 2da1A1 GLN 48 HA 0.03 0.21 0.57 -0.75 4.36 4.41 2da1A1 GLN 48 HB2 0.02 -0.00 0.10 -0.04 2.15 2.23 2da1A1 GLN 48 HB3 0.02 0.02 0.04 -0.04 2.02 2.06 2da1A1 GLN 48 HG2 0.00 0.13 -0.11 -0.04 2.40 2.38 2da1A1 GLN 48 HG3 0.00 0.02 0.02 -0.04 2.39 2.39 2da1A1 GLN 48 HE21 0.01 0.03 -0.01 -0.04 6.97 6.95 2da1A1 GLN 48 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 2da1A1 LYS 49 H 0.03 0.04 -0.11 -0.55 8.42 7.82 2da1A1 LYS 49 HA 0.07 0.18 0.58 -0.75 4.32 4.39 2da1A1 LYS 49 HB2 0.03 0.08 0.02 -0.04 1.87 1.96 2da1A1 LYS 49 HB3 0.03 0.04 0.07 -0.04 1.79 1.88 2da1A1 LYS 49 HG2 0.02 -0.16 0.09 -0.04 1.46 1.36 2da1A1 LYS 49 HG3 0.01 0.07 -0.12 -0.04 1.46 1.38 2da1A1 LYS 49 HD2 -0.00 0.04 0.01 -0.04 1.69 1.69 2da1A1 LYS 49 HD3 0.00 0.05 -0.01 -0.04 1.68 1.69 2da1A1 LYS 49 HE2 0.00 0.06 0.02 -0.04 2.99 3.04 2da1A1 LYS 49 HE3 0.01 -0.03 0.03 -0.04 2.99 2.97 2da1A1 VAL 50 H 0.04 0.03 -0.21 -0.55 8.24 7.54 2da1A1 VAL 50 HA 0.06 0.12 0.41 -0.75 4.13 3.97 2da1A1 VAL 50 HB 0.02 0.04 0.07 -0.04 2.12 2.21 2da1A1 VAL 50 HG13 0.04 0.01 -0.16 -0.04 0.97 0.82 2da1A1 VAL 50 HG23 -0.00 0.01 0.01 -0.04 0.95 0.92 2da1A1 ILE 51 H 0.08 0.32 -0.24 -0.55 8.25 7.86 2da1A1 ILE 51 HA 0.14 0.06 0.34 -0.75 4.18 3.96 2da1A1 ILE 51 HB 0.10 -0.01 0.09 -0.04 1.89 2.03 2da1A1 ILE 51 HG12 -0.05 -0.04 -0.06 -0.04 1.49 1.30 2da1A1 ILE 51 HG13 0.01 -0.02 -0.02 -0.04 1.21 1.13 2da1A1 ILE 51 HG23 0.27 -0.01 -0.13 -0.04 0.93 1.03 2da1A1 ILE 51 HD13 -0.02 0.05 -0.09 -0.04 0.88 0.79 2da1A1 LYS 52 H 0.17 0.29 -0.24 -0.55 8.42 8.07 2da1A1 LYS 52 HA 0.23 0.05 0.33 -0.75 4.32 4.18 2da1A1 LYS 52 HB2 0.13 0.08 0.19 -0.04 1.87 2.22 2da1A1 LYS 52 HB3 0.12 -0.01 -0.02 -0.04 1.79 1.84 2da1A1 LYS 52 HG2 0.05 -0.01 0.03 -0.04 1.46 1.49 2da1A1 LYS 52 HG3 0.07 0.02 0.12 -0.04 1.46 1.62 2da1A1 LYS 52 HD2 0.03 -0.07 0.00 -0.04 1.69 1.61 2da1A1 LYS 52 HD3 0.06 0.00 0.02 -0.04 1.68 1.72 2da1A1 LYS 52 HE2 0.05 0.01 -0.01 -0.04 2.99 3.00 2da1A1 LYS 52 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2da1A1 HIS 53 H 0.27 0.40 -0.28 -0.55 8.41 8.25 2da1A1 HIS 53 HA 0.11 0.00 0.39 -0.75 4.63 4.37 2da1A1 HIS 53 HB2 0.07 -0.02 0.12 -0.04 3.26 3.40 2da1A1 HIS 53 HB3 0.11 0.15 0.20 -0.04 3.20 3.61 2da1A1 HIS 53 HD2 0.02 0.00 0.01 -0.04 6.97 6.95 2da1A1 HIS 53 HE1 0.00 0.01 -0.06 -0.04 7.75 7.66 2da1A1 TRP 54 H 0.49 0.58 -0.16 -0.55 7.97 8.35 2da1A1 TRP 54 HA 0.04 -0.04 0.35 -0.75 4.62 4.21 2da1A1 TRP 54 HB2 0.07 0.00 0.12 -0.04 3.23 3.37 2da1A1 TRP 54 HB3 0.01 0.16 0.19 -0.04 3.23 3.54 2da1A1 TRP 54 HD1 -0.03 -0.03 -0.02 -0.04 7.22 7.10 2da1A1 TRP 54 HE1 -0.12 -0.02 -0.05 -0.04 10.20 9.96 2da1A1 TRP 54 HE3 -0.89 0.08 -0.20 -0.04 7.59 6.55 2da1A1 TRP 54 HZ2 -0.27 -0.03 -0.10 -0.04 7.44 7.01 2da1A1 TRP 54 HZ3 -1.55 0.14 -0.05 -0.04 7.13 5.63 2da1A1 TRP 54 HH2 -0.56 0.04 -0.20 -0.04 7.19 6.43 2da1A1 PHE 55 H 0.66 0.59 -0.18 -0.55 8.34 8.86 2da1A1 PHE 55 HA 0.07 0.02 0.41 -0.75 4.62 4.36 2da1A1 PHE 55 HB2 0.25 0.16 0.20 -0.04 3.15 3.71 2da1A1 PHE 55 HB3 0.23 -0.03 0.04 -0.04 3.06 3.27 2da1A1 PHE 55 HD2 0.44 0.15 0.05 -0.04 7.28 7.88 2da1A1 PHE 55 HE2 0.29 0.02 -0.00 -0.04 7.38 7.65 2da1A1 PHE 55 HZ 0.16 -0.04 0.03 -0.04 7.32 7.44 2da1A1 ARG 56 H 0.12 0.45 -0.28 -0.55 8.46 8.19 2da1A1 ARG 56 HA 0.10 0.02 0.56 -0.75 4.34 4.27 2da1A1 ARG 56 HB2 0.07 -0.01 0.10 -0.04 1.90 2.02 2da1A1 ARG 56 HB3 -0.08 0.12 0.28 -0.04 1.80 2.08 2da1A1 ARG 56 HG2 -0.02 -0.03 -0.01 -0.04 1.67 1.57 2da1A1 ARG 56 HG3 -0.04 0.01 -0.32 -0.04 1.67 1.28 2da1A1 ARG 56 HD2 0.27 -0.06 0.01 -0.04 3.22 3.41 2da1A1 ARG 56 HD3 0.13 0.01 0.01 -0.04 3.22 3.33 2da1A1 ASN 57 H -0.36 0.66 0.16 -0.55 8.53 8.45 2da1A1 ASN 57 HA -0.21 -0.01 0.33 -0.75 4.76 4.11 2da1A1 ASN 57 HB2 -0.64 -0.03 0.08 -0.04 2.88 2.25 2da1A1 ASN 57 HB3 -0.39 0.05 0.04 -0.04 2.79 2.45 2da1A1 ASN 57 HD21 -0.10 -0.00 -0.07 -0.04 7.03 6.81 2da1A1 ASN 57 HD22 -0.06 -0.02 -0.04 -0.04 7.74 7.58 2da1A1 THR 58 H -0.48 0.44 -0.59 -0.55 8.28 7.11 2da1A1 THR 58 HA -0.40 0.05 0.61 -0.75 4.39 3.90 2da1A1 THR 58 HB -1.18 0.06 0.11 -0.04 4.32 3.27 2da1A1 THR 58 HG23 -0.79 -0.02 -0.09 -0.04 1.22 0.28 2da1A1 LEU 59 H -0.18 0.60 0.07 -0.55 8.37 8.32 2da1A1 LEU 59 HA 0.22 -0.01 0.44 -0.75 4.35 4.24 2da1A1 LEU 59 HB2 0.41 0.06 0.22 -0.04 1.64 2.29 2da1A1 LEU 59 HB3 0.15 0.00 0.35 -0.04 1.64 2.11 2da1A1 LEU 59 HG 0.06 -0.03 -0.29 -0.04 1.64 1.34 2da1A1 LEU 59 HD13 0.15 -0.01 0.00 -0.04 0.93 1.02 2da1A1 LEU 59 HD23 0.10 -0.02 -0.05 -0.04 0.89 0.87 2da1A1 PHE 60 H 0.14 0.68 0.05 -0.55 8.34 8.66 2da1A1 PHE 60 HA -0.01 -0.02 0.31 -0.75 4.62 4.14 2da1A1 PHE 60 HB2 -0.06 0.07 0.04 -0.04 3.15 3.16 2da1A1 PHE 60 HB3 -0.07 0.04 -0.08 -0.04 3.06 2.91 2da1A1 PHE 60 HD2 -0.02 0.01 -0.11 -0.04 7.28 7.11 2da1A1 PHE 60 HE2 -0.01 -0.02 -0.03 -0.04 7.38 7.28 2da1A1 PHE 60 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 2da1A1 LYS 61 H 0.05 0.26 -0.68 -0.55 8.42 7.51 2da1A1 LYS 61 HA 0.08 -0.03 0.42 -0.75 4.32 4.03 2da1A1 LYS 61 HB2 -0.07 0.26 0.22 -0.04 1.87 2.24 2da1A1 LYS 61 HB3 -0.03 -0.09 0.05 -0.04 1.79 1.68 2da1A1 LYS 61 HG2 -0.03 0.06 0.14 -0.04 1.46 1.59 2da1A1 LYS 61 HG3 -0.11 -0.02 0.19 -0.04 1.46 1.47 2da1A1 LYS 61 HD2 0.00 -0.05 0.04 -0.04 1.69 1.65 2da1A1 LYS 61 HD3 -0.04 -0.04 0.04 -0.04 1.68 1.59 2da1A1 LYS 61 HE2 -0.04 0.01 0.02 -0.04 2.99 2.94 2da1A1 LYS 61 HE3 -0.03 -0.06 0.01 -0.04 2.99 2.87 2da1A1 GLU 62 H 0.00 0.44 0.05 -0.55 8.60 8.55 2da1A1 GLU 62 HA 0.01 -0.02 0.40 -0.75 4.29 3.93 2da1A1 GLU 62 HB2 0.11 0.13 0.20 -0.04 2.09 2.48 2da1A1 GLU 62 HB3 0.07 -0.04 0.03 -0.04 1.99 2.01 2da1A1 GLU 62 HG2 0.00 0.01 0.07 -0.04 2.34 2.38 2da1A1 GLU 62 HG3 0.19 -0.03 0.02 -0.04 2.34 2.48 2da1A1 ARG 63 H -0.03 0.38 -0.47 -0.55 8.46 7.79 2da1A1 ARG 63 HA -0.06 -0.01 0.40 -0.75 4.34 3.91 2da1A1 ARG 63 HB2 -0.30 0.23 0.09 -0.04 1.90 1.89 2da1A1 ARG 63 HB3 -0.21 -0.11 0.04 -0.04 1.80 1.48 2da1A1 ARG 63 HG2 -0.08 0.21 -0.13 -0.04 1.67 1.63 2da1A1 ARG 63 HG3 -0.24 -0.11 -0.07 -0.04 1.67 1.21 2da1A1 ARG 63 HD2 -0.10 -0.02 0.00 -0.04 3.22 3.07 2da1A1 ARG 63 HD3 -0.05 0.03 -0.09 -0.04 3.22 3.07 2da1A1 GLN 64 H -0.02 0.40 -0.38 -0.55 8.47 7.93 2da1A1 GLN 64 HA -0.01 -0.10 0.33 -0.75 4.36 3.83 2da1A1 GLN 64 HB2 0.02 -0.15 0.07 -0.04 2.15 2.05 2da1A1 GLN 64 HB3 0.03 0.14 0.23 -0.04 2.02 2.38 2da1A1 GLN 64 HG2 0.00 0.21 0.05 -0.04 2.40 2.62 2da1A1 GLN 64 HG3 0.00 -0.12 -0.37 -0.04 2.39 1.86 2da1A1 GLN 64 HE21 0.00 -0.06 -0.10 -0.04 6.97 6.77 2da1A1 GLN 64 HE22 0.00 -0.05 -0.04 -0.04 7.69 7.56 2da1A1 SER 65 H -0.00 0.08 0.10 -0.55 8.46 8.08 2da1A1 SER 65 HA -0.01 0.19 0.90 -0.75 4.49 4.82 2da1A1 SER 65 HB2 -0.02 0.15 -0.02 -0.04 3.95 4.02 2da1A1 SER 65 HB3 -0.01 -0.08 0.17 -0.04 3.93 3.97 2da1A1 GLY 66 H -0.00 0.21 0.05 -0.55 8.43 8.15 2da1A1 GLY 66 HA2 0.00 0.18 0.92 -0.51 4.01 4.59 2da1A1 GLY 66 HA3 0.00 0.01 0.29 -0.51 4.01 3.81 2da1A1 PRO 67 HA -0.00 0.06 0.43 -0.51 4.44 4.41 2da1A1 PRO 67 HB2 0.00 0.05 -0.05 -0.04 2.28 2.24 2da1A1 PRO 67 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 2da1A1 PRO 67 HG2 0.00 0.01 0.02 -0.04 2.03 2.02 2da1A1 PRO 67 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 2da1A1 PRO 67 HD2 0.00 0.07 0.23 -0.04 3.68 3.95 2da1A1 PRO 67 HD3 0.00 0.19 0.22 -0.04 3.65 4.02 2da1A1 SER 68 H -0.00 0.14 0.17 -0.55 8.46 8.22 2da1A1 SER 68 HA 0.00 0.20 0.91 -0.75 4.49 4.85 2da1A1 SER 68 HB2 0.00 0.09 -0.00 -0.04 3.95 3.99 2da1A1 SER 68 HB3 -0.00 -0.03 0.10 -0.04 3.93 3.96 2da1A1 SER 69 H 0.00 0.26 0.05 -0.55 8.46 8.23 2da1A1 SER 69 HA 0.00 0.08 0.73 -0.75 4.49 4.54 2da1A1 SER 69 HB2 0.00 0.00 0.01 -0.04 3.95 3.92 2da1A1 SER 69 HB3 0.00 0.05 -0.26 -0.04 3.93 3.69 2da1A1 GLY 70 H 0.00 0.17 0.00 -0.55 8.43 8.05 2da1A1 GLY 70 HA2 0.00 0.05 0.16 -0.51 4.01 3.71 2da1A1 GLY 70 HA3 0.00 0.27 0.76 -0.51 4.01 4.53