============================================================================= 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 2.714 -5.005 4.253 -99.200 -91.000 PHE 26 1.000 6.309 4.708 1.057 -99.200 -91.000 HIS 53 0.900 7.822 1.263 -12.120 -99.200 -91.000 TRP 54 1.040 2.259 2.123 -5.359 -99.200 -91.000 TRP6 54 1.020 2.930 2.023 -3.099 -99.200 -91.000 PHE 55 1.000 6.057 -0.502 -1.305 -99.200 -91.000 PHE 60 1.000 13.994 8.888 -8.090 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2da1A4 GLY 1 HA2 -0.00 -0.01 0.12 -0.51 4.01 3.61 2da1A4 GLY 1 HA3 -0.00 -0.05 0.15 -0.51 4.01 3.60 2da1A4 SER 2 H -0.00 0.15 -0.03 -0.55 8.46 8.04 2da1A4 SER 2 HA -0.00 0.19 0.92 -0.75 4.49 4.85 2da1A4 SER 2 HB2 -0.00 0.01 -0.03 -0.04 3.95 3.89 2da1A4 SER 2 HB3 -0.00 0.01 0.16 -0.04 3.93 4.06 2da1A4 SER 3 H -0.00 0.26 -0.11 -0.55 8.46 8.06 2da1A4 SER 3 HA -0.00 0.06 0.30 -0.75 4.49 4.09 2da1A4 SER 3 HB2 -0.00 -0.05 0.02 -0.04 3.95 3.88 2da1A4 SER 3 HB3 -0.00 0.02 -0.15 -0.04 3.93 3.76 2da1A4 GLY 4 H -0.00 0.06 -0.26 -0.55 8.43 7.69 2da1A4 GLY 4 HA2 -0.00 -0.00 0.28 -0.51 4.01 3.78 2da1A4 GLY 4 HA3 -0.00 0.23 0.83 -0.51 4.01 4.57 2da1A4 SER 5 H -0.00 0.39 -0.13 -0.55 8.46 8.18 2da1A4 SER 5 HA -0.00 0.13 0.86 -0.75 4.49 4.73 2da1A4 SER 5 HB2 -0.00 0.03 -0.06 -0.04 3.95 3.87 2da1A4 SER 5 HB3 -0.00 0.03 -0.13 -0.04 3.93 3.79 2da1A4 SER 6 H -0.00 0.16 0.05 -0.55 8.46 8.12 2da1A4 SER 6 HA -0.00 0.07 0.47 -0.75 4.49 4.27 2da1A4 SER 6 HB2 -0.00 -0.00 0.17 -0.04 3.95 4.08 2da1A4 SER 6 HB3 -0.00 0.04 0.02 -0.04 3.93 3.94 2da1A4 GLY 7 H -0.00 0.25 0.04 -0.55 8.43 8.18 2da1A4 GLY 7 HA2 -0.00 0.03 0.34 -0.51 4.01 3.87 2da1A4 GLY 7 HA3 -0.00 0.00 0.40 -0.51 4.01 3.90 2da1A4 LYS 8 H -0.00 0.12 0.07 -0.55 8.42 8.05 2da1A4 LYS 8 HA -0.01 0.03 0.50 -0.75 4.32 4.10 2da1A4 LYS 8 HB2 -0.00 -0.03 0.14 -0.04 1.87 1.93 2da1A4 LYS 8 HB3 -0.00 0.02 0.10 -0.04 1.79 1.87 2da1A4 LYS 8 HG2 -0.00 -0.01 -0.02 -0.04 1.46 1.38 2da1A4 LYS 8 HG3 -0.00 0.05 -0.07 -0.04 1.46 1.39 2da1A4 LYS 8 HD2 -0.01 0.02 0.04 -0.04 1.69 1.70 2da1A4 LYS 8 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.63 2da1A4 LYS 8 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.94 2da1A4 LYS 8 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.93 2da1A4 ARG 9 H -0.01 0.20 0.28 -0.55 8.46 8.38 2da1A4 ARG 9 HA -0.00 0.16 0.76 -0.75 4.34 4.50 2da1A4 ARG 9 HB2 -0.00 0.03 0.09 -0.04 1.90 1.98 2da1A4 ARG 9 HB3 -0.00 0.01 -0.17 -0.04 1.80 1.59 2da1A4 ARG 9 HG2 -0.01 -0.00 0.10 -0.04 1.67 1.72 2da1A4 ARG 9 HG3 -0.01 0.08 -0.12 -0.04 1.67 1.59 2da1A4 ARG 9 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.12 2da1A4 ARG 9 HD3 -0.00 -0.04 0.00 -0.04 3.22 3.13 2da1A4 PRO 10 HA -0.00 0.05 0.45 -0.51 4.44 4.42 2da1A4 PRO 10 HB2 -0.00 0.05 -0.03 -0.04 2.28 2.25 2da1A4 PRO 10 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 2da1A4 PRO 10 HG2 -0.00 0.02 0.01 -0.04 2.03 2.02 2da1A4 PRO 10 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 2da1A4 PRO 10 HD2 -0.00 0.11 0.23 -0.04 3.68 3.98 2da1A4 PRO 10 HD3 -0.00 0.16 0.17 -0.04 3.65 3.93 2da1A4 ARG 11 H -0.00 0.13 0.16 -0.55 8.46 8.20 2da1A4 ARG 11 HA -0.00 0.19 0.92 -0.75 4.34 4.69 2da1A4 ARG 11 HB2 0.00 -0.02 0.05 -0.04 1.90 1.89 2da1A4 ARG 11 HB3 0.00 0.02 -0.03 -0.04 1.80 1.75 2da1A4 ARG 11 HG2 -0.01 0.00 -0.03 -0.04 1.67 1.59 2da1A4 ARG 11 HG3 -0.01 0.06 -0.22 -0.04 1.67 1.46 2da1A4 ARG 11 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.12 2da1A4 ARG 11 HD3 -0.03 0.01 -0.02 -0.04 3.22 3.14 2da1A4 THR 12 H -0.00 0.14 0.10 -0.55 8.28 7.97 2da1A4 THR 12 HA -0.00 -0.01 0.36 -0.75 4.39 3.99 2da1A4 THR 12 HB -0.01 -0.06 0.17 -0.04 4.32 4.38 2da1A4 THR 12 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.13 2da1A4 ARG 13 H -0.00 0.06 0.27 -0.55 8.46 8.24 2da1A4 ARG 13 HA 0.01 0.02 0.39 -0.75 4.34 4.01 2da1A4 ARG 13 HB2 0.00 0.04 0.17 -0.04 1.90 2.07 2da1A4 ARG 13 HB3 -0.00 -0.04 0.02 -0.04 1.80 1.74 2da1A4 ARG 13 HG2 0.00 0.12 -0.06 -0.04 1.67 1.68 2da1A4 ARG 13 HG3 0.01 -0.06 0.14 -0.04 1.67 1.71 2da1A4 ARG 13 HD2 0.00 0.00 0.05 -0.04 3.22 3.23 2da1A4 ARG 13 HD3 0.00 -0.02 0.00 -0.04 3.22 3.17 2da1A4 ILE 14 H 0.00 0.11 0.17 -0.55 8.25 7.99 2da1A4 ILE 14 HA -0.04 0.15 0.77 -0.75 4.18 4.31 2da1A4 ILE 14 HB -0.01 -0.01 0.10 -0.04 1.89 1.92 2da1A4 ILE 14 HG12 -0.06 0.02 -0.06 -0.04 1.49 1.34 2da1A4 ILE 14 HG13 -0.00 0.03 -0.04 -0.04 1.21 1.16 2da1A4 ILE 14 HG23 -0.14 -0.02 -0.05 -0.04 0.93 0.68 2da1A4 ILE 14 HD13 0.00 -0.00 -0.04 -0.04 0.88 0.80 2da1A4 THR 15 H -0.05 0.14 0.17 -0.55 8.28 7.99 2da1A4 THR 15 HA -0.02 0.28 0.82 -0.75 4.39 4.71 2da1A4 THR 15 HB -0.02 0.17 0.04 -0.04 4.32 4.46 2da1A4 THR 15 HG23 -0.04 -0.05 0.03 -0.04 1.22 1.11 2da1A4 ASP 16 H -0.02 0.25 0.19 -0.55 8.40 8.28 2da1A4 ASP 16 HA -0.03 0.12 0.50 -0.75 4.63 4.47 2da1A4 ASP 16 HB2 -0.01 0.01 0.16 -0.04 2.71 2.82 2da1A4 ASP 16 HB3 -0.01 0.06 0.05 -0.04 2.70 2.75 2da1A4 ASP 17 H -0.03 0.08 -0.11 -0.55 8.40 7.78 2da1A4 ASP 17 HA -0.03 0.15 0.51 -0.75 4.63 4.50 2da1A4 ASP 17 HB2 -0.03 0.05 -0.01 -0.04 2.71 2.69 2da1A4 ASP 17 HB3 -0.02 0.09 0.10 -0.04 2.70 2.83 2da1A4 GLN 18 H -0.07 0.02 -0.50 -0.55 8.47 7.37 2da1A4 GLN 18 HA -0.10 0.24 0.72 -0.75 4.36 4.48 2da1A4 GLN 18 HB2 -0.10 -0.11 0.14 -0.04 2.15 2.04 2da1A4 GLN 18 HB3 -0.13 0.02 -0.01 -0.04 2.02 1.86 2da1A4 GLN 18 HG2 -0.07 0.15 0.05 -0.04 2.40 2.49 2da1A4 GLN 18 HG3 -0.05 -0.10 -0.08 -0.04 2.39 2.11 2da1A4 GLN 18 HE21 -0.03 0.06 0.01 -0.04 6.97 6.97 2da1A4 GLN 18 HE22 -0.03 0.02 0.02 -0.04 7.69 7.66 2da1A4 LEU 19 H -0.12 0.47 0.01 -0.55 8.37 8.18 2da1A4 LEU 19 HA -0.45 0.07 0.37 -0.75 4.35 3.59 2da1A4 LEU 19 HB2 -0.13 0.05 0.04 -0.04 1.64 1.56 2da1A4 LEU 19 HB3 -0.08 -0.01 0.16 -0.04 1.64 1.67 2da1A4 LEU 19 HG -0.06 -0.02 -0.30 -0.04 1.64 1.21 2da1A4 LEU 19 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.83 2da1A4 LEU 19 HD23 0.05 0.01 -0.05 -0.04 0.89 0.86 2da1A4 ARG 20 H -0.09 0.40 -0.13 -0.55 8.46 8.09 2da1A4 ARG 20 HA -0.03 0.03 0.35 -0.75 4.34 3.93 2da1A4 ARG 20 HB2 0.00 -0.01 0.03 -0.04 1.90 1.88 2da1A4 ARG 20 HB3 -0.02 0.12 0.14 -0.04 1.80 2.00 2da1A4 ARG 20 HG2 -0.05 -0.03 -0.21 -0.04 1.67 1.34 2da1A4 ARG 20 HG3 -0.02 0.03 -0.14 -0.04 1.67 1.50 2da1A4 ARG 20 HD2 -0.02 0.01 0.05 -0.04 3.22 3.22 2da1A4 ARG 20 HD3 -0.02 0.08 0.08 -0.04 3.22 3.33 2da1A4 VAL 21 H -0.09 0.22 -0.54 -0.55 8.24 7.28 2da1A4 VAL 21 HA 0.02 0.01 0.32 -0.75 4.13 3.73 2da1A4 VAL 21 HB -0.16 0.21 0.03 -0.04 2.12 2.16 2da1A4 VAL 21 HG13 -0.19 -0.02 -0.04 -0.04 0.97 0.67 2da1A4 VAL 21 HG23 -0.05 0.00 0.03 -0.04 0.95 0.89 2da1A4 LEU 22 H -0.30 0.45 -0.37 -0.55 8.37 7.59 2da1A4 LEU 22 HA -0.16 0.03 0.54 -0.75 4.35 4.01 2da1A4 LEU 22 HB2 -1.60 0.07 0.03 -0.04 1.64 0.10 2da1A4 LEU 22 HB3 -1.20 -0.05 0.08 -0.04 1.64 0.42 2da1A4 LEU 22 HG -0.48 0.29 0.13 -0.04 1.64 1.53 2da1A4 LEU 22 HD13 -0.99 -0.04 -0.07 -0.04 0.93 -0.21 2da1A4 LEU 22 HD23 -0.23 -0.03 -0.11 -0.04 0.89 0.48 2da1A4 ARG 23 H -0.11 0.41 -0.18 -0.55 8.46 8.02 2da1A4 ARG 23 HA 0.28 0.10 0.57 -0.75 4.34 4.53 2da1A4 ARG 23 HB2 0.04 0.05 0.21 -0.04 1.90 2.16 2da1A4 ARG 23 HB3 0.10 -0.01 -0.03 -0.04 1.80 1.81 2da1A4 ARG 23 HG2 0.14 0.01 -0.12 -0.04 1.67 1.66 2da1A4 ARG 23 HG3 0.05 -0.06 -0.11 -0.04 1.67 1.52 2da1A4 ARG 23 HD2 0.07 -0.01 -0.05 -0.04 3.22 3.19 2da1A4 ARG 23 HD3 0.05 0.00 -0.03 -0.04 3.22 3.20 2da1A4 GLN 24 H 0.13 0.71 0.12 -0.55 8.47 8.88 2da1A4 GLN 24 HA 0.14 0.01 0.32 -0.75 4.36 4.07 2da1A4 GLN 24 HB2 0.30 0.06 0.02 -0.04 2.15 2.49 2da1A4 GLN 24 HB3 0.11 -0.02 0.03 -0.04 2.02 2.10 2da1A4 GLN 24 HG2 0.09 -0.06 0.05 -0.04 2.40 2.43 2da1A4 GLN 24 HG3 0.10 0.17 -0.09 -0.04 2.39 2.53 2da1A4 GLN 24 HE21 0.04 -0.03 -0.04 -0.04 6.97 6.91 2da1A4 GLN 24 HE22 0.04 -0.00 -0.03 -0.04 7.69 7.66 2da1A4 TYR 25 H 0.51 0.19 -0.67 -0.55 8.29 7.77 2da1A4 TYR 25 HA 0.12 0.02 0.43 -0.75 4.56 4.38 2da1A4 TYR 25 HB2 0.33 0.11 0.02 -0.04 3.06 3.48 2da1A4 TYR 25 HB3 0.19 -0.03 -0.09 -0.04 2.98 3.01 2da1A4 TYR 25 HD2 0.06 -0.08 -0.03 -0.04 7.15 7.06 2da1A4 TYR 25 HE2 0.03 -0.06 -0.02 -0.04 6.85 6.76 2da1A4 PHE 26 H 0.60 0.22 -0.20 -0.55 8.34 8.42 2da1A4 PHE 26 HA 0.55 0.24 0.35 -0.75 4.62 5.01 2da1A4 PHE 26 HB2 0.38 0.09 0.28 -0.04 3.15 3.86 2da1A4 PHE 26 HB3 0.23 -0.06 0.16 -0.04 3.06 3.35 2da1A4 PHE 26 HD2 0.15 -0.03 -0.06 -0.04 7.28 7.30 2da1A4 PHE 26 HE2 0.00 -0.02 0.05 -0.04 7.38 7.37 2da1A4 PHE 26 HZ -0.03 -0.08 0.01 -0.04 7.32 7.18 2da1A4 ASP 27 H 0.36 0.34 -0.25 -0.55 8.40 8.31 2da1A4 ASP 27 HA 0.19 0.01 0.29 -0.75 4.63 4.36 2da1A4 ASP 27 HB2 0.18 -0.03 0.03 -0.04 2.71 2.86 2da1A4 ASP 27 HB3 0.12 0.03 0.04 -0.04 2.70 2.84 2da1A4 ILE 28 H 0.10 0.27 -0.18 -0.55 8.25 7.89 2da1A4 ILE 28 HA 0.01 -0.06 0.35 -0.75 4.18 3.72 2da1A4 ILE 28 HB -0.04 0.10 0.13 -0.04 1.89 2.04 2da1A4 ILE 28 HG12 -0.04 -0.09 0.05 -0.04 1.49 1.38 2da1A4 ILE 28 HG13 0.01 0.11 0.15 -0.04 1.21 1.45 2da1A4 ILE 28 HG23 -0.07 -0.04 -0.03 -0.04 0.93 0.75 2da1A4 ILE 28 HD13 -0.18 -0.02 -0.06 -0.04 0.88 0.59 2da1A4 ASN 29 H 0.05 0.77 -0.42 -0.55 8.53 8.38 2da1A4 ASN 29 HA -0.04 0.01 0.65 -0.75 4.76 4.62 2da1A4 ASN 29 HB2 -0.03 -0.01 -0.23 -0.04 2.88 2.58 2da1A4 ASN 29 HB3 -0.01 -0.06 -0.14 -0.04 2.79 2.54 2da1A4 ASN 29 HD21 -0.03 -0.15 -0.05 -0.04 7.03 6.76 2da1A4 ASN 29 HD22 -0.04 -0.06 -0.01 -0.04 7.74 7.59 2da1A4 ASN 30 H -0.11 0.06 0.09 -0.55 8.53 8.03 2da1A4 ASN 30 HA -0.49 0.09 0.38 -0.75 4.76 3.99 2da1A4 ASN 30 HB2 -0.12 -0.13 0.15 -0.04 2.88 2.73 2da1A4 ASN 30 HB3 -0.18 -0.01 0.08 -0.04 2.79 2.65 2da1A4 ASN 30 HD21 -0.14 0.08 0.08 -0.04 7.03 7.00 2da1A4 ASN 30 HD22 -0.06 0.00 0.06 -0.04 7.74 7.70 2da1A4 SER 31 H -0.12 0.04 -0.08 -0.55 8.46 7.75 2da1A4 SER 31 HA -0.22 0.24 0.96 -0.75 4.49 4.72 2da1A4 SER 31 HB2 -0.06 -0.05 -0.05 -0.04 3.95 3.75 2da1A4 SER 31 HB3 -0.09 -0.04 -0.00 -0.04 3.93 3.76 2da1A4 PRO 32 HA -0.11 0.09 0.38 -0.51 4.44 4.29 2da1A4 PRO 32 HB2 -0.17 -0.14 -0.07 -0.04 2.28 1.86 2da1A4 PRO 32 HB3 -0.26 0.09 0.01 -0.04 2.02 1.82 2da1A4 PRO 32 HG2 -0.41 -0.03 -0.03 -0.04 2.03 1.52 2da1A4 PRO 32 HG3 -1.31 0.06 -0.01 -0.04 2.03 0.73 2da1A4 PRO 32 HD2 -0.69 0.08 0.21 -0.04 3.68 3.23 2da1A4 PRO 32 HD3 -2.13 0.28 0.16 -0.04 3.65 1.93 2da1A4 SER 33 H -0.03 0.08 0.21 -0.55 8.46 8.18 2da1A4 SER 33 HA -0.04 0.33 0.91 -0.75 4.49 4.93 2da1A4 SER 33 HB2 -0.01 -0.03 0.12 -0.04 3.95 3.99 2da1A4 SER 33 HB3 -0.02 0.20 0.05 -0.04 3.93 4.11 2da1A4 GLU 34 H -0.01 0.28 0.15 -0.55 8.60 8.47 2da1A4 GLU 34 HA -0.00 0.07 0.30 -0.75 4.29 3.90 2da1A4 GLU 34 HB2 -0.00 -0.01 0.10 -0.04 2.09 2.13 2da1A4 GLU 34 HB3 0.00 0.06 -0.00 -0.04 1.99 2.01 2da1A4 GLU 34 HG2 0.00 0.02 0.05 -0.04 2.34 2.38 2da1A4 GLU 34 HG3 -0.00 -0.00 0.11 -0.04 2.34 2.40 2da1A4 GLU 35 H 0.00 0.00 -0.60 -0.55 8.60 7.45 2da1A4 GLU 35 HA 0.01 0.12 0.47 -0.75 4.29 4.14 2da1A4 GLU 35 HB2 0.01 -0.06 0.07 -0.04 2.09 2.07 2da1A4 GLU 35 HB3 0.02 0.06 -0.02 -0.04 1.99 2.01 2da1A4 GLU 35 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 2da1A4 GLU 35 HG3 0.01 -0.05 -0.02 -0.04 2.34 2.23 2da1A4 GLN 36 H 0.02 0.15 0.05 -0.55 8.47 8.14 2da1A4 GLN 36 HA 0.09 0.11 0.56 -0.75 4.36 4.37 2da1A4 GLN 36 HB2 0.04 -0.20 0.24 -0.04 2.15 2.19 2da1A4 GLN 36 HB3 0.19 0.09 0.03 -0.04 2.02 2.28 2da1A4 GLN 36 HG2 0.16 0.06 0.02 -0.04 2.40 2.60 2da1A4 GLN 36 HG3 0.06 -0.07 0.11 -0.04 2.39 2.45 2da1A4 GLN 36 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 2da1A4 GLN 36 HE22 -0.06 0.10 -0.04 -0.04 7.69 7.66 2da1A4 ILE 37 H -0.02 0.60 -0.08 -0.55 8.25 8.21 2da1A4 ILE 37 HA -0.03 0.04 0.25 -0.75 4.18 3.69 2da1A4 ILE 37 HB -0.01 0.06 -0.14 -0.04 1.89 1.76 2da1A4 ILE 37 HG12 -0.10 0.01 -0.18 -0.04 1.49 1.18 2da1A4 ILE 37 HG13 -0.05 0.01 -0.66 -0.04 1.21 0.47 2da1A4 ILE 37 HG23 0.02 -0.01 0.01 -0.04 0.93 0.91 2da1A4 ILE 37 HD13 -0.02 0.03 -0.17 -0.04 0.88 0.68 2da1A4 LYS 38 H -0.00 0.18 -0.96 -0.55 8.42 7.08 2da1A4 LYS 38 HA -0.00 0.08 0.68 -0.75 4.32 4.32 2da1A4 LYS 38 HB2 0.00 0.15 0.10 -0.04 1.87 2.08 2da1A4 LYS 38 HB3 0.01 0.08 0.10 -0.04 1.79 1.93 2da1A4 LYS 38 HG2 0.00 0.00 -0.02 -0.04 1.46 1.41 2da1A4 LYS 38 HG3 0.00 -0.02 -0.03 -0.04 1.46 1.37 2da1A4 LYS 38 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 2da1A4 LYS 38 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 2da1A4 LYS 38 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 2da1A4 LYS 38 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 2da1A4 GLU 39 H 0.01 0.46 0.13 -0.55 8.60 8.65 2da1A4 GLU 39 HA 0.01 0.03 0.41 -0.75 4.29 3.99 2da1A4 GLU 39 HB2 0.04 -0.03 0.13 -0.04 2.09 2.20 2da1A4 GLU 39 HB3 0.04 0.18 0.26 -0.04 1.99 2.43 2da1A4 GLU 39 HG2 0.05 0.09 0.22 -0.04 2.34 2.65 2da1A4 GLU 39 HG3 0.05 -0.01 -0.32 -0.04 2.34 2.03 2da1A4 MET 40 H -0.05 0.68 -0.29 -0.55 8.47 8.26 2da1A4 MET 40 HA -0.12 0.08 0.56 -0.75 4.52 4.28 2da1A4 MET 40 HB2 -0.13 0.05 -0.03 -0.04 2.15 2.01 2da1A4 MET 40 HB3 -0.20 -0.03 -0.12 -0.04 2.03 1.65 2da1A4 MET 40 HG2 -0.66 0.02 -0.06 -0.04 2.63 1.88 2da1A4 MET 40 HG3 -0.37 -0.00 -0.05 -0.04 2.56 2.09 2da1A4 MET 40 HE3 -0.05 -0.01 -0.28 -0.04 2.10 1.72 2da1A4 ALA 41 H -0.04 0.29 -0.23 -0.55 8.40 7.87 2da1A4 ALA 41 HA -0.04 0.05 0.38 -0.75 4.34 3.97 2da1A4 ALA 41 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 2da1A4 ASP 42 H -0.03 0.22 -0.85 -0.55 8.40 7.20 2da1A4 ASP 42 HA -0.02 0.12 0.64 -0.75 4.63 4.62 2da1A4 ASP 42 HB2 -0.01 0.01 0.01 -0.04 2.71 2.69 2da1A4 ASP 42 HB3 -0.01 0.08 0.04 -0.04 2.70 2.77 2da1A4 LYS 43 H -0.03 0.29 0.07 -0.55 8.42 8.20 2da1A4 LYS 43 HA -0.02 0.01 0.40 -0.75 4.32 3.96 2da1A4 LYS 43 HB2 -0.06 -0.01 0.26 -0.04 1.87 2.01 2da1A4 LYS 43 HB3 -0.03 -0.05 0.07 -0.04 1.79 1.74 2da1A4 LYS 43 HG2 0.01 -0.05 0.09 -0.04 1.46 1.46 2da1A4 LYS 43 HG3 -0.00 0.12 0.19 -0.04 1.46 1.73 2da1A4 LYS 43 HD2 -0.01 -0.01 -0.14 -0.04 1.69 1.48 2da1A4 LYS 43 HD3 0.04 -0.05 0.00 -0.04 1.68 1.64 2da1A4 LYS 43 HE2 0.13 -0.05 -0.03 -0.04 2.99 3.00 2da1A4 LYS 43 HE3 0.05 -0.02 0.02 -0.04 2.99 2.99 2da1A4 SER 44 H -0.06 0.52 -0.31 -0.55 8.46 8.06 2da1A4 SER 44 HA -0.05 0.16 0.85 -0.75 4.49 4.70 2da1A4 SER 44 HB2 -0.10 -0.12 0.06 -0.04 3.95 3.76 2da1A4 SER 44 HB3 -0.11 0.01 0.00 -0.04 3.93 3.80 2da1A4 GLY 45 H -0.04 0.20 -0.20 -0.55 8.43 7.84 2da1A4 GLY 45 HA2 -0.02 0.06 0.42 -0.51 4.01 3.96 2da1A4 GLY 45 HA3 -0.03 0.11 0.89 -0.51 4.01 4.47 2da1A4 LEU 46 H -0.05 -0.06 -0.06 -0.55 8.37 7.66 2da1A4 LEU 46 HA -0.02 0.13 0.60 -0.75 4.35 4.30 2da1A4 LEU 46 HB2 -0.05 -0.05 0.04 -0.04 1.64 1.54 2da1A4 LEU 46 HB3 -0.02 -0.05 0.06 -0.04 1.64 1.59 2da1A4 LEU 46 HG -0.06 0.01 -0.14 -0.04 1.64 1.41 2da1A4 LEU 46 HD13 -0.14 -0.03 -0.09 -0.04 0.93 0.64 2da1A4 LEU 46 HD23 -0.03 -0.00 -0.08 -0.04 0.89 0.74 2da1A4 PRO 47 HA 0.00 0.19 0.46 -0.51 4.44 4.58 2da1A4 PRO 47 HB2 0.01 -0.21 0.14 -0.04 2.28 2.19 2da1A4 PRO 47 HB3 0.00 0.16 0.17 -0.04 2.02 2.32 2da1A4 PRO 47 HG2 0.02 -0.24 0.08 -0.04 2.03 1.85 2da1A4 PRO 47 HG3 0.00 0.13 0.12 -0.04 2.03 2.25 2da1A4 PRO 47 HD2 0.00 0.07 0.24 -0.04 3.68 3.95 2da1A4 PRO 47 HD3 -0.00 0.28 0.27 -0.04 3.65 4.16 2da1A4 GLN 48 H 0.02 0.19 0.19 -0.55 8.47 8.32 2da1A4 GLN 48 HA 0.04 0.20 0.52 -0.75 4.36 4.36 2da1A4 GLN 48 HB2 0.02 -0.02 0.13 -0.04 2.15 2.24 2da1A4 GLN 48 HB3 0.03 0.02 -0.01 -0.04 2.02 2.01 2da1A4 GLN 48 HG2 0.01 0.16 -0.09 -0.04 2.40 2.44 2da1A4 GLN 48 HG3 0.01 0.01 0.05 -0.04 2.39 2.42 2da1A4 GLN 48 HE21 0.01 0.01 -0.02 -0.04 6.97 6.94 2da1A4 GLN 48 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.63 2da1A4 LYS 49 H 0.03 0.08 -0.03 -0.55 8.42 7.95 2da1A4 LYS 49 HA 0.07 0.12 0.38 -0.75 4.32 4.13 2da1A4 LYS 49 HB2 0.02 0.08 0.03 -0.04 1.87 1.95 2da1A4 LYS 49 HB3 0.02 0.02 0.10 -0.04 1.79 1.89 2da1A4 LYS 49 HG2 0.02 -0.23 0.05 -0.04 1.46 1.26 2da1A4 LYS 49 HG3 0.01 0.08 -0.15 -0.04 1.46 1.35 2da1A4 LYS 49 HD2 -0.00 0.06 0.01 -0.04 1.69 1.71 2da1A4 LYS 49 HD3 -0.00 0.05 0.01 -0.04 1.68 1.69 2da1A4 LYS 49 HE2 0.01 -0.12 0.08 -0.04 2.99 2.92 2da1A4 LYS 49 HE3 0.00 0.08 0.04 -0.04 2.99 3.07 2da1A4 VAL 50 H 0.05 0.04 -0.37 -0.55 8.24 7.41 2da1A4 VAL 50 HA 0.11 0.09 0.39 -0.75 4.13 3.96 2da1A4 VAL 50 HB 0.04 0.07 0.08 -0.04 2.12 2.26 2da1A4 VAL 50 HG13 0.06 0.02 -0.15 -0.04 0.97 0.86 2da1A4 VAL 50 HG23 0.02 0.01 0.01 -0.04 0.95 0.96 2da1A4 ILE 51 H 0.09 0.44 -0.13 -0.55 8.25 8.10 2da1A4 ILE 51 HA 0.19 0.02 0.33 -0.75 4.18 3.97 2da1A4 ILE 51 HB 0.12 0.02 0.14 -0.04 1.89 2.13 2da1A4 ILE 51 HG12 -0.03 -0.06 -0.03 -0.04 1.49 1.33 2da1A4 ILE 51 HG13 0.03 0.16 0.02 -0.04 1.21 1.37 2da1A4 ILE 51 HG23 0.30 -0.02 -0.08 -0.04 0.93 1.09 2da1A4 ILE 51 HD13 -0.01 0.05 -0.07 -0.04 0.88 0.80 2da1A4 LYS 52 H 0.17 0.53 -0.15 -0.55 8.42 8.42 2da1A4 LYS 52 HA 0.22 0.01 0.34 -0.75 4.32 4.13 2da1A4 LYS 52 HB2 0.13 0.12 0.14 -0.04 1.87 2.23 2da1A4 LYS 52 HB3 0.13 -0.02 -0.04 -0.04 1.79 1.82 2da1A4 LYS 52 HG2 0.05 -0.02 0.01 -0.04 1.46 1.46 2da1A4 LYS 52 HG3 0.07 0.03 0.07 -0.04 1.46 1.58 2da1A4 LYS 52 HD2 0.04 -0.07 -0.06 -0.04 1.69 1.55 2da1A4 LYS 52 HD3 0.06 -0.01 -0.09 -0.04 1.68 1.60 2da1A4 LYS 52 HE2 0.06 0.03 -0.03 -0.04 2.99 3.01 2da1A4 LYS 52 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.92 2da1A4 HIS 53 H 0.29 0.41 -0.38 -0.55 8.41 8.18 2da1A4 HIS 53 HA 0.12 -0.00 0.46 -0.75 4.63 4.45 2da1A4 HIS 53 HB2 0.09 0.21 0.21 -0.04 3.26 3.73 2da1A4 HIS 53 HB3 0.13 0.03 0.18 -0.04 3.20 3.50 2da1A4 HIS 53 HD2 0.04 -0.00 0.02 -0.04 6.97 6.98 2da1A4 HIS 53 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.69 2da1A4 TRP 54 H 0.43 0.76 0.07 -0.55 7.97 8.68 2da1A4 TRP 54 HA 0.01 -0.03 0.37 -0.75 4.62 4.20 2da1A4 TRP 54 HB2 0.02 -0.03 0.08 -0.04 3.23 3.26 2da1A4 TRP 54 HB3 0.04 0.13 0.18 -0.04 3.23 3.55 2da1A4 TRP 54 HD1 -0.05 -0.02 -0.01 -0.04 7.22 7.09 2da1A4 TRP 54 HE1 -0.13 -0.02 -0.06 -0.04 10.20 9.95 2da1A4 TRP 54 HE3 -0.77 0.05 -0.07 -0.04 7.59 6.76 2da1A4 TRP 54 HZ2 -0.28 -0.03 -0.11 -0.04 7.44 6.97 2da1A4 TRP 54 HZ3 -2.70 0.11 0.02 -0.04 7.13 4.52 2da1A4 TRP 54 HH2 -0.44 0.05 -0.17 -0.04 7.19 6.59 2da1A4 PHE 55 H 0.72 0.62 -0.18 -0.55 8.34 8.95 2da1A4 PHE 55 HA -0.18 0.01 0.42 -0.75 4.62 4.11 2da1A4 PHE 55 HB2 0.27 0.14 0.15 -0.04 3.15 3.68 2da1A4 PHE 55 HB3 0.20 -0.02 0.05 -0.04 3.06 3.26 2da1A4 PHE 55 HD2 0.43 0.16 0.08 -0.04 7.28 7.91 2da1A4 PHE 55 HE2 0.29 0.00 0.03 -0.04 7.38 7.65 2da1A4 PHE 55 HZ 0.26 -0.04 0.06 -0.04 7.32 7.57 2da1A4 ARG 56 H 0.14 0.43 -0.28 -0.55 8.46 8.20 2da1A4 ARG 56 HA 0.10 -0.01 0.56 -0.75 4.34 4.23 2da1A4 ARG 56 HB2 0.06 0.10 0.19 -0.04 1.90 2.22 2da1A4 ARG 56 HB3 -0.15 0.04 0.22 -0.04 1.80 1.87 2da1A4 ARG 56 HG2 0.02 -0.02 -0.09 -0.04 1.67 1.55 2da1A4 ARG 56 HG3 0.14 -0.04 0.06 -0.04 1.67 1.79 2da1A4 ARG 56 HD2 0.08 -0.00 0.01 -0.04 3.22 3.26 2da1A4 ARG 56 HD3 0.01 -0.00 0.01 -0.04 3.22 3.20 2da1A4 ASN 57 H -0.24 0.74 0.13 -0.55 8.53 8.62 2da1A4 ASN 57 HA -0.19 -0.01 0.34 -0.75 4.76 4.14 2da1A4 ASN 57 HB2 -0.28 0.02 0.07 -0.04 2.88 2.64 2da1A4 ASN 57 HB3 -0.26 0.05 0.02 -0.04 2.79 2.56 2da1A4 ASN 57 HD21 -0.23 -0.01 0.02 -0.04 7.03 6.77 2da1A4 ASN 57 HD22 -0.08 -0.01 0.01 -0.04 7.74 7.62 2da1A4 THR 58 H -0.42 0.47 -0.44 -0.55 8.28 7.34 2da1A4 THR 58 HA -0.29 0.07 0.61 -0.75 4.39 4.02 2da1A4 THR 58 HB -0.90 0.06 0.13 -0.04 4.32 3.58 2da1A4 THR 58 HG23 -0.62 -0.03 -0.05 -0.04 1.22 0.48 2da1A4 LEU 59 H -0.07 0.66 0.12 -0.55 8.37 8.54 2da1A4 LEU 59 HA 0.26 -0.02 0.44 -0.75 4.35 4.27 2da1A4 LEU 59 HB2 0.32 0.18 0.26 -0.04 1.64 2.35 2da1A4 LEU 59 HB3 0.13 -0.07 0.28 -0.04 1.64 1.94 2da1A4 LEU 59 HG 0.05 -0.09 -0.12 -0.04 1.64 1.44 2da1A4 LEU 59 HD13 -0.03 -0.00 -0.01 -0.04 0.93 0.85 2da1A4 LEU 59 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.80 2da1A4 PHE 60 H 0.15 0.66 0.05 -0.55 8.34 8.65 2da1A4 PHE 60 HA -0.01 -0.04 0.32 -0.75 4.62 4.14 2da1A4 PHE 60 HB2 -0.05 0.12 0.07 -0.04 3.15 3.25 2da1A4 PHE 60 HB3 -0.06 0.05 -0.05 -0.04 3.06 2.96 2da1A4 PHE 60 HD2 -0.03 0.01 -0.10 -0.04 7.28 7.12 2da1A4 PHE 60 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.30 2da1A4 PHE 60 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.25 2da1A4 LYS 61 H 0.08 0.30 -0.63 -0.55 8.42 7.62 2da1A4 LYS 61 HA 0.08 0.01 0.58 -0.75 4.32 4.24 2da1A4 LYS 61 HB2 -0.04 0.22 0.21 -0.04 1.87 2.21 2da1A4 LYS 61 HB3 -0.01 -0.08 0.04 -0.04 1.79 1.69 2da1A4 LYS 61 HG2 0.04 -0.07 0.04 -0.04 1.46 1.42 2da1A4 LYS 61 HG3 0.03 0.09 0.06 -0.04 1.46 1.60 2da1A4 LYS 61 HD2 -0.05 -0.04 0.05 -0.04 1.69 1.61 2da1A4 LYS 61 HD3 -0.07 0.02 0.08 -0.04 1.68 1.67 2da1A4 LYS 61 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.93 2da1A4 LYS 61 HE3 -0.03 -0.04 0.01 -0.04 2.99 2.88 2da1A4 GLU 62 H 0.01 0.60 0.14 -0.55 8.60 8.80 2da1A4 GLU 62 HA 0.00 -0.04 0.39 -0.75 4.29 3.89 2da1A4 GLU 62 HB2 0.13 0.09 0.27 -0.04 2.09 2.54 2da1A4 GLU 62 HB3 0.12 -0.04 -0.01 -0.04 1.99 2.01 2da1A4 GLU 62 HG2 -0.08 0.07 -0.01 -0.04 2.34 2.28 2da1A4 GLU 62 HG3 0.11 -0.03 -0.06 -0.04 2.34 2.32 2da1A4 ARG 63 H -0.01 0.59 -0.20 -0.55 8.46 8.30 2da1A4 ARG 63 HA -0.02 0.02 0.33 -0.75 4.34 3.92 2da1A4 ARG 63 HB2 -0.14 0.09 -0.02 -0.04 1.90 1.78 2da1A4 ARG 63 HB3 -0.09 -0.05 -0.09 -0.04 1.80 1.53 2da1A4 ARG 63 HG2 -0.02 0.03 -0.04 -0.04 1.67 1.60 2da1A4 ARG 63 HG3 -0.08 -0.04 -0.06 -0.04 1.67 1.44 2da1A4 ARG 63 HD2 -0.05 -0.04 -0.01 -0.04 3.22 3.08 2da1A4 ARG 63 HD3 -0.03 0.04 -0.04 -0.04 3.22 3.15 2da1A4 GLN 64 H -0.05 0.28 -0.28 -0.55 8.47 7.87 2da1A4 GLN 64 HA -0.05 -0.05 0.32 -0.75 4.36 3.82 2da1A4 GLN 64 HB2 0.02 0.03 0.19 -0.04 2.15 2.34 2da1A4 GLN 64 HB3 0.01 0.16 0.28 -0.04 2.02 2.44 2da1A4 GLN 64 HG2 0.04 -0.08 0.01 -0.04 2.40 2.33 2da1A4 GLN 64 HG3 0.01 0.03 -0.26 -0.04 2.39 2.13 2da1A4 GLN 64 HE21 0.01 0.01 -0.10 -0.04 6.97 6.84 2da1A4 GLN 64 HE22 0.00 -0.05 0.01 -0.04 7.69 7.61 2da1A4 SER 65 H -0.01 0.41 -0.13 -0.55 8.46 8.19 2da1A4 SER 65 HA -0.00 -0.01 0.49 -0.75 4.49 4.20 2da1A4 SER 65 HB2 -0.00 -0.07 0.09 -0.04 3.95 3.92 2da1A4 SER 65 HB3 -0.00 0.06 0.11 -0.04 3.93 4.06 2da1A4 GLY 66 H -0.01 0.30 -0.19 -0.55 8.43 7.99 2da1A4 GLY 66 HA2 -0.00 -0.05 0.37 -0.51 4.01 3.82 2da1A4 GLY 66 HA3 -0.00 0.00 0.36 -0.51 4.01 3.86 2da1A4 PRO 67 HA -0.01 0.07 0.42 -0.51 4.44 4.41 2da1A4 PRO 67 HB2 -0.01 -0.05 0.13 -0.04 2.28 2.30 2da1A4 PRO 67 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 2da1A4 PRO 67 HG2 -0.01 -0.02 0.16 -0.04 2.03 2.11 2da1A4 PRO 67 HG3 -0.01 0.03 0.11 -0.04 2.03 2.12 2da1A4 PRO 67 HD2 -0.00 0.10 0.18 -0.04 3.68 3.91 2da1A4 PRO 67 HD3 -0.00 0.09 0.18 -0.04 3.65 3.87 2da1A4 SER 68 H -0.02 0.35 0.22 -0.55 8.46 8.46 2da1A4 SER 68 HA -0.05 0.03 0.29 -0.75 4.49 4.00 2da1A4 SER 68 HB2 -0.04 -0.08 0.03 -0.04 3.95 3.81 2da1A4 SER 68 HB3 -0.04 0.26 0.12 -0.04 3.93 4.23 2da1A4 SER 69 H -0.05 0.26 0.31 -0.55 8.46 8.44 2da1A4 SER 69 HA -0.03 -0.01 0.32 -0.75 4.49 4.01 2da1A4 SER 69 HB2 -0.03 0.18 -0.15 -0.04 3.95 3.91 2da1A4 SER 69 HB3 -0.03 -0.05 0.20 -0.04 3.93 4.01 2da1A4 GLY 70 H -0.02 0.34 -0.43 -0.55 8.43 7.77 2da1A4 GLY 70 HA2 -0.01 0.25 0.62 -0.51 4.01 4.36 2da1A4 GLY 70 HA3 -0.01 0.02 -0.01 -0.51 4.01 3.50