============================================================================= 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. PHE 4 1.000 3.053 -10.922 -2.638 -99.200 -91.000 TYR 5 0.840 10.576 -9.056 -5.515 -99.200 -91.000 PHE 25 1.000 6.901 -17.786 -5.950 -99.200 -91.000 TYR 35 0.840 5.705 -16.164 -13.150 -99.200 -91.000 HIS 60 0.900 14.151 -12.040 -1.691 -99.200 -91.000 TRP 61 1.040 6.619 -10.982 2.252 -99.200 -91.000 TRP6 61 1.020 4.231 -11.041 2.155 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1daxA1 ALA 1 HA 0.03 -0.05 0.18 -0.75 4.34 3.74 1daxA1 ALA 1 HB3 0.03 -0.01 0.12 -0.04 1.41 1.52 1daxA1 ARG 2 H 0.08 0.07 0.12 -0.55 8.46 8.17 1daxA1 ARG 2 HA 0.13 0.18 0.97 -0.75 4.34 4.87 1daxA1 ARG 2 HB2 0.12 -0.07 0.14 -0.04 1.90 2.04 1daxA1 ARG 2 HB3 0.29 0.01 0.00 -0.04 1.80 2.07 1daxA1 ARG 2 HG2 0.12 -0.01 0.02 -0.04 1.67 1.76 1daxA1 ARG 2 HG3 0.06 0.05 -0.08 -0.04 1.67 1.66 1daxA1 ARG 2 HD2 0.02 -0.03 0.00 -0.04 3.22 3.17 1daxA1 ARG 2 HD3 -0.10 -0.02 -0.01 -0.04 3.22 3.05 1daxA1 LYS 3 H 0.20 0.41 0.18 -0.55 8.42 8.67 1daxA1 LYS 3 HA -0.15 0.17 0.91 -0.75 4.32 4.50 1daxA1 LYS 3 HB2 -0.02 0.12 -0.05 -0.04 1.87 1.88 1daxA1 LYS 3 HB3 -0.01 -0.10 0.21 -0.04 1.79 1.85 1daxA1 LYS 3 HG2 -0.25 0.00 0.16 -0.04 1.46 1.33 1daxA1 LYS 3 HG3 -0.41 0.01 0.18 -0.04 1.46 1.19 1daxA1 LYS 3 HD2 -0.08 0.08 -0.09 -0.04 1.69 1.55 1daxA1 LYS 3 HD3 -0.11 -0.00 -0.01 -0.04 1.68 1.52 1daxA1 LYS 3 HE2 -0.24 -0.03 0.05 -0.04 2.99 2.72 1daxA1 LYS 3 HE3 -0.13 -0.00 0.00 -0.04 2.99 2.82 1daxA1 PHE 4 H -0.32 0.34 0.27 -0.55 8.34 8.08 1daxA1 PHE 4 HA 0.11 -0.01 0.53 -0.75 4.62 4.50 1daxA1 PHE 4 HB2 -0.90 -0.03 0.05 -0.04 3.15 2.22 1daxA1 PHE 4 HB3 -0.47 0.30 0.39 -0.04 3.06 3.25 1daxA1 PHE 4 HD2 -0.26 0.10 -0.52 -0.04 7.28 6.56 1daxA1 PHE 4 HE2 -0.15 -0.01 -0.13 -0.04 7.38 7.05 1daxA1 PHE 4 HZ -0.14 0.16 0.08 -0.04 7.32 7.37 1daxA1 TYR 5 H -0.08 0.35 0.14 -0.55 8.29 8.15 1daxA1 TYR 5 HA -0.05 0.04 0.36 -0.75 4.56 4.16 1daxA1 TYR 5 HB2 -0.08 -0.09 0.28 -0.04 3.06 3.14 1daxA1 TYR 5 HB3 -0.11 0.32 0.14 -0.04 2.98 3.28 1daxA1 TYR 5 HD2 0.03 -0.02 -0.21 -0.04 7.15 6.90 1daxA1 TYR 5 HE2 0.08 0.00 -0.20 -0.04 6.85 6.69 1daxA1 VAL 6 H 0.22 0.26 0.26 -0.55 8.24 8.43 1daxA1 VAL 6 HA -0.13 0.16 0.89 -0.75 4.13 4.30 1daxA1 VAL 6 HB 0.32 -0.04 0.01 -0.04 2.12 2.37 1daxA1 VAL 6 HG13 0.26 0.25 -0.19 -0.04 0.97 1.25 1daxA1 VAL 6 HG23 -0.66 0.00 -0.34 -0.04 0.95 -0.09 1daxA1 ASP 7 H 0.14 0.60 0.24 -0.55 8.40 8.82 1daxA1 ASP 7 HA 0.19 0.19 0.95 -0.75 4.63 5.20 1daxA1 ASP 7 HB2 0.20 0.00 0.03 -0.04 2.71 2.90 1daxA1 ASP 7 HB3 0.13 -0.04 0.31 -0.04 2.70 3.07 1daxA1 GLN 8 H 0.20 0.03 -0.17 -0.55 8.47 7.98 1daxA1 GLN 8 HA 0.12 -0.14 0.27 -0.75 4.36 3.85 1daxA1 GLN 8 HB2 0.10 -0.01 -0.19 -0.04 2.15 2.01 1daxA1 GLN 8 HB3 0.08 0.10 0.04 -0.04 2.02 2.20 1daxA1 GLN 8 HG2 0.14 -0.06 -0.59 -0.04 2.40 1.84 1daxA1 GLN 8 HG3 0.26 0.47 -0.06 -0.04 2.39 3.01 1daxA1 GLN 8 HE21 0.32 0.02 0.04 -0.04 6.97 7.31 1daxA1 GLN 8 HE22 0.20 0.02 -0.09 -0.04 7.69 7.78 1daxA1 ASP 9 HA 0.05 0.00 0.54 -0.75 4.63 4.46 1daxA1 ASP 9 HB2 0.08 -0.00 0.33 -0.04 2.71 3.08 1daxA1 ASP 9 HB3 0.06 -0.10 0.08 -0.04 2.70 2.71 1daxA1 GLU 10 H 0.07 0.17 -0.19 -0.55 8.60 8.10 1daxA1 GLU 10 HA 0.03 0.22 0.73 -0.75 4.29 4.51 1daxA1 GLU 10 HB2 0.05 0.04 -0.00 -0.04 2.09 2.14 1daxA1 GLU 10 HB3 0.04 -0.11 0.04 -0.04 1.99 1.92 1daxA1 GLU 10 HG2 0.02 -0.09 0.03 -0.04 2.34 2.25 1daxA1 GLU 10 HG3 0.01 0.00 0.11 -0.04 2.34 2.42 1daxA1 CYS 11 H 0.03 0.59 -0.74 -0.55 8.50 7.83 1daxA1 CYS 11 HA -0.02 -0.03 0.86 -0.75 4.58 4.63 1daxA1 CYS 11 HB2 0.03 -0.08 -0.01 -0.04 2.97 2.86 1daxA1 CYS 11 HB3 0.04 0.34 0.16 -0.04 2.97 3.47 1daxA1 ILE 12 H -0.02 0.04 0.16 -0.55 8.25 7.88 1daxA1 ILE 12 HA -0.00 0.18 0.48 -0.75 4.18 4.09 1daxA1 ILE 12 HB -0.01 0.06 0.04 -0.04 1.89 1.94 1daxA1 ILE 12 HG12 -0.03 0.01 0.28 -0.04 1.49 1.71 1daxA1 ILE 12 HG13 -0.03 -0.55 0.27 -0.04 1.21 0.86 1daxA1 ILE 12 HG23 -0.01 0.03 0.04 -0.04 0.93 0.95 1daxA1 ILE 12 HD13 -0.02 0.04 0.08 -0.04 0.88 0.93 1daxA1 ALA 13 H -0.02 -0.24 0.18 -0.55 8.40 7.77 1daxA1 ALA 13 HA -0.01 0.07 0.23 -0.75 4.34 3.88 1daxA1 ALA 13 HB3 -0.01 0.16 0.10 -0.04 1.41 1.62 1daxA1 CYS 14 H -0.04 -0.14 0.24 -0.55 8.50 8.01 1daxA1 CYS 14 HA -0.03 0.25 0.83 -0.75 4.58 4.89 1daxA1 CYS 14 HB2 -0.03 0.10 0.14 -0.04 2.97 3.13 1daxA1 CYS 14 HB3 -0.04 0.01 0.16 -0.04 2.97 3.07 1daxA1 GLU 15 H -0.03 0.26 0.13 -0.55 8.60 8.42 1daxA1 GLU 15 HA -0.04 0.10 0.58 -0.75 4.29 4.17 1daxA1 GLU 15 HB2 -0.02 0.06 0.03 -0.04 2.09 2.12 1daxA1 GLU 15 HB3 -0.01 0.00 0.07 -0.04 1.99 2.01 1daxA1 GLU 15 HG2 0.00 0.00 -0.08 -0.04 2.34 2.22 1daxA1 GLU 15 HG3 -0.01 0.01 -0.09 -0.04 2.34 2.21 1daxA1 SER 16 H -0.06 0.04 -0.53 -0.55 8.46 7.37 1daxA1 SER 16 HA -0.05 0.09 0.29 -0.75 4.49 4.06 1daxA1 SER 16 HB2 -0.09 -0.10 -0.00 -0.04 3.95 3.72 1daxA1 SER 16 HB3 -0.07 0.15 -0.10 -0.04 3.93 3.87 1daxA1 CYS 17 H -0.17 0.08 -0.28 -0.55 8.50 7.58 1daxA1 CYS 17 HA -0.13 0.10 0.33 -0.75 4.58 4.13 1daxA1 CYS 17 HB2 -0.46 0.05 -0.20 -0.04 2.97 2.32 1daxA1 CYS 17 HB3 -0.40 0.06 -0.06 -0.04 2.97 2.53 1daxA1 VAL 18 H -0.13 -0.02 -0.32 -0.55 8.24 7.21 1daxA1 VAL 18 HA 0.08 0.15 0.05 -0.75 4.13 3.66 1daxA1 VAL 18 HB -0.01 0.01 0.06 -0.04 2.12 2.14 1daxA1 VAL 18 HG13 0.05 0.04 -0.11 -0.04 0.97 0.91 1daxA1 VAL 18 HG23 0.05 -0.02 -0.15 -0.04 0.95 0.79 1daxA1 GLU 19 H -0.03 0.64 -0.55 -0.55 8.60 8.12 1daxA1 GLU 19 HA 0.00 0.02 0.43 -0.75 4.29 3.99 1daxA1 GLU 19 HB2 -0.02 0.16 0.10 -0.04 2.09 2.29 1daxA1 GLU 19 HB3 -0.01 -0.01 -0.03 -0.04 1.99 1.90 1daxA1 GLU 19 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.29 1daxA1 GLU 19 HG3 -0.01 -0.06 -0.04 -0.04 2.34 2.19 1daxA1 ILE 20 H -0.03 0.44 0.03 -0.55 8.25 8.15 1daxA1 ILE 20 HA -0.01 -0.01 0.36 -0.75 4.18 3.76 1daxA1 ILE 20 HB -0.03 -0.01 0.12 -0.04 1.89 1.93 1daxA1 ILE 20 HG12 -0.02 -0.04 -0.14 -0.04 1.49 1.25 1daxA1 ILE 20 HG13 -0.02 -0.04 -0.01 -0.04 1.21 1.11 1daxA1 ILE 20 HG23 -0.01 -0.04 0.03 -0.04 0.93 0.87 1daxA1 ILE 20 HD13 -0.04 0.11 -0.02 -0.04 0.88 0.89 1daxA1 ALA 21 H 0.01 0.20 -1.80 -0.55 8.40 6.27 1daxA1 ALA 21 HA 0.02 0.04 0.36 -0.75 4.34 4.00 1daxA1 ALA 21 HB3 0.05 -0.03 -0.09 -0.04 1.41 1.29 1daxA1 PRO 22 HA 0.05 0.14 0.53 -0.51 4.44 4.65 1daxA1 PRO 22 HB2 0.02 -0.05 0.25 -0.04 2.28 2.46 1daxA1 PRO 22 HB3 0.02 -0.01 0.16 -0.04 2.02 2.16 1daxA1 PRO 22 HG2 0.02 -0.04 0.05 -0.04 2.03 2.02 1daxA1 PRO 22 HG3 0.01 -0.00 0.16 -0.04 2.03 2.16 1daxA1 PRO 22 HD2 0.02 -0.00 0.12 -0.04 3.68 3.77 1daxA1 PRO 22 HD3 0.01 0.72 0.29 -0.04 3.65 4.63 1daxA1 GLY 23 H 0.03 0.07 -1.03 -0.55 8.43 6.96 1daxA1 GLY 23 HA2 0.02 0.18 0.79 -0.51 4.01 4.49 1daxA1 GLY 23 HA3 0.01 0.03 0.25 -0.51 4.01 3.79 1daxA1 ALA 24 H 0.01 0.03 -0.06 -0.55 8.40 7.84 1daxA1 ALA 24 HA -0.10 0.02 0.99 -0.75 4.34 4.49 1daxA1 ALA 24 HB3 -0.02 -0.14 -0.01 -0.04 1.41 1.20 1daxA1 PHE 25 H 0.10 0.26 0.12 -0.55 8.34 8.27 1daxA1 PHE 25 HA -0.07 0.19 0.38 -0.75 4.62 4.36 1daxA1 PHE 25 HB2 -0.05 0.08 -0.14 -0.04 3.15 2.99 1daxA1 PHE 25 HB3 -0.01 -0.08 -0.33 -0.04 3.06 2.60 1daxA1 PHE 25 HD2 -0.03 -0.07 -0.36 -0.04 7.28 6.78 1daxA1 PHE 25 HE2 -0.05 0.32 -0.41 -0.04 7.38 7.19 1daxA1 PHE 25 HZ -0.06 0.01 -0.20 -0.04 7.32 7.02 1daxA1 ALA 26 H 0.50 -0.03 0.06 -0.55 8.40 8.38 1daxA1 ALA 26 HA 0.20 -0.01 0.42 -0.75 4.34 4.19 1daxA1 ALA 26 HB3 0.25 0.08 -0.11 -0.04 1.41 1.59 1daxA1 MET 27 H 0.14 0.06 -0.03 -0.55 8.47 8.09 1daxA1 MET 27 HA 0.09 1.71 -0.16 -0.75 4.52 5.41 1daxA1 MET 27 HB2 0.01 0.15 -0.40 -0.04 2.15 1.87 1daxA1 MET 27 HB3 0.05 -0.16 -0.43 -0.04 2.03 1.45 1daxA1 MET 27 HG2 0.05 -0.10 -0.08 -0.04 2.63 2.46 1daxA1 MET 27 HG3 0.03 0.03 -0.15 -0.04 2.56 2.44 1daxA1 MET 27 HE3 0.01 -0.00 -0.13 -0.04 2.10 1.94 1daxA1 ASP 28 H -0.11 0.10 0.16 -0.55 8.40 8.01 1daxA1 ASP 28 HA -0.09 0.28 0.84 -0.75 4.63 4.90 1daxA1 ASP 28 HB2 -0.57 0.18 -0.05 -0.04 2.71 2.23 1daxA1 ASP 28 HB3 -0.29 -0.29 0.04 -0.04 2.70 2.11 1daxA1 PRO 29 HA -0.03 0.20 0.57 -0.51 4.44 4.67 1daxA1 PRO 29 HB2 -0.03 0.07 0.02 -0.04 2.28 2.30 1daxA1 PRO 29 HB3 -0.02 0.07 0.09 -0.04 2.02 2.11 1daxA1 PRO 29 HG2 -0.04 0.05 0.09 -0.04 2.03 2.09 1daxA1 PRO 29 HG3 -0.03 0.09 0.08 -0.04 2.03 2.14 1daxA1 PRO 29 HD2 -0.10 0.03 0.25 -0.04 3.68 3.83 1daxA1 PRO 29 HD3 -0.06 0.24 0.22 -0.04 3.65 4.02 1daxA1 GLU 30 H -0.08 0.13 0.03 -0.55 8.60 8.13 1daxA1 GLU 30 HA -0.03 0.16 0.50 -0.75 4.29 4.16 1daxA1 GLU 30 HB2 -0.06 -0.03 0.13 -0.04 2.09 2.09 1daxA1 GLU 30 HB3 -0.08 0.03 -0.02 -0.04 1.99 1.88 1daxA1 GLU 30 HG2 -0.03 0.05 0.05 -0.04 2.34 2.36 1daxA1 GLU 30 HG3 -0.03 0.00 0.04 -0.04 2.34 2.32 1daxA1 ILE 31 H -0.12 -0.07 -0.32 -0.55 8.25 7.19 1daxA1 ILE 31 HA -0.02 0.29 0.69 -0.75 4.18 4.38 1daxA1 ILE 31 HB -0.01 0.04 0.03 -0.04 1.89 1.90 1daxA1 ILE 31 HG12 -0.26 -0.12 -0.02 -0.04 1.49 1.05 1daxA1 ILE 31 HG13 -0.21 -0.18 -0.04 -0.04 1.21 0.74 1daxA1 ILE 31 HG23 -0.02 0.02 -0.15 -0.04 0.93 0.74 1daxA1 ILE 31 HD13 -0.42 0.04 -0.10 -0.04 0.88 0.35 1daxA1 GLU 32 H -0.05 -0.13 -0.89 -0.55 8.60 6.99 1daxA1 GLU 32 HA -0.03 0.26 0.51 -0.75 4.29 4.27 1daxA1 GLU 32 HB2 -0.01 0.01 -0.17 -0.04 2.09 1.88 1daxA1 GLU 32 HB3 -0.01 -0.04 0.21 -0.04 1.99 2.11 1daxA1 GLU 32 HG2 -0.02 -0.10 0.14 -0.04 2.34 2.32 1daxA1 GLU 32 HG3 -0.02 0.33 0.11 -0.04 2.34 2.71 1daxA1 LYS 33 H -0.04 -0.33 -0.66 -0.55 8.42 6.84 1daxA1 LYS 33 HA 0.02 0.04 0.54 -0.75 4.32 4.17 1daxA1 LYS 33 HB2 0.04 0.29 0.03 -0.04 1.87 2.18 1daxA1 LYS 33 HB3 0.07 -0.20 0.10 -0.04 1.79 1.73 1daxA1 LYS 33 HG2 0.02 -0.18 0.08 -0.04 1.46 1.34 1daxA1 LYS 33 HG3 0.01 0.29 0.32 -0.04 1.46 2.04 1daxA1 LYS 33 HD2 0.02 -0.00 -0.17 -0.04 1.69 1.49 1daxA1 LYS 33 HD3 0.03 0.38 0.16 -0.04 1.68 2.22 1daxA1 LYS 33 HE2 0.01 0.18 0.16 -0.04 2.99 3.29 1daxA1 LYS 33 HE3 0.01 -0.08 0.02 -0.04 2.99 2.89 1daxA1 ALA 34 H 0.07 0.14 0.08 -0.55 8.40 8.15 1daxA1 ALA 34 HA 0.31 0.07 -0.17 -0.75 4.34 3.80 1daxA1 ALA 34 HB3 0.03 0.01 -0.05 -0.04 1.41 1.37 1daxA1 TYR 35 H 0.86 0.00 -0.06 -0.55 8.29 8.54 1daxA1 TYR 35 HA 0.08 0.10 0.76 -0.75 4.56 4.74 1daxA1 TYR 35 HB2 -0.00 0.03 -0.06 -0.04 3.06 2.99 1daxA1 TYR 35 HB3 0.07 0.06 -0.24 -0.04 2.98 2.82 1daxA1 TYR 35 HD2 0.04 0.01 0.11 -0.04 7.15 7.27 1daxA1 TYR 35 HE2 0.01 0.01 0.02 -0.04 6.85 6.85 1daxA1 VAL 36 H -0.62 0.10 -0.01 -0.55 8.24 7.16 1daxA1 VAL 36 HA -0.74 0.29 0.22 -0.75 4.13 3.14 1daxA1 VAL 36 HB -0.78 -0.09 -0.06 -0.04 2.12 1.16 1daxA1 VAL 36 HG13 -0.08 0.01 0.11 -0.04 0.97 0.97 1daxA1 VAL 36 HG23 -0.21 -0.00 -0.28 -0.04 0.95 0.42 1daxA1 LYS 37 H -0.90 0.69 0.30 -0.55 8.42 7.95 1daxA1 LYS 37 HA -0.35 0.07 0.57 -0.75 4.32 3.86 1daxA1 LYS 37 HB2 -0.21 -0.04 0.05 -0.04 1.87 1.62 1daxA1 LYS 37 HB3 -1.55 -0.03 0.03 -0.04 1.79 0.20 1daxA1 LYS 37 HG2 -0.72 0.06 0.04 -0.04 1.46 0.79 1daxA1 LYS 37 HG3 -0.39 -0.15 0.20 -0.04 1.46 1.08 1daxA1 LYS 37 HD2 -0.09 -0.05 -0.17 -0.04 1.69 1.35 1daxA1 LYS 37 HD3 0.05 -0.05 -0.04 -0.04 1.68 1.60 1daxA1 LYS 37 HE2 0.09 0.00 -0.07 -0.04 2.99 2.97 1daxA1 LYS 37 HE3 -0.03 0.16 -0.03 -0.04 2.99 3.05 1daxA1 ASP 38 H -0.27 0.37 0.15 -0.55 8.40 8.09 1daxA1 ASP 38 HA -0.10 0.17 0.96 -0.75 4.63 4.90 1daxA1 ASP 38 HB2 -0.07 0.03 0.08 -0.04 2.71 2.71 1daxA1 ASP 38 HB3 -0.07 0.52 0.42 -0.04 2.70 3.53 1daxA1 VAL 39 H -0.10 0.33 0.03 -0.55 8.24 7.94 1daxA1 VAL 39 HA 0.24 0.07 0.35 -0.75 4.13 4.04 1daxA1 VAL 39 HB -0.21 0.03 0.04 -0.04 2.12 1.94 1daxA1 VAL 39 HG13 -0.58 0.02 -0.01 -0.04 0.97 0.36 1daxA1 VAL 39 HG23 -0.12 0.01 0.01 -0.04 0.95 0.82 1daxA1 GLU 40 H -0.01 0.06 -0.30 -0.55 8.60 7.80 1daxA1 GLU 40 HA 0.05 0.15 0.46 -0.75 4.29 4.20 1daxA1 GLU 40 HB2 -0.00 -0.02 -0.00 -0.04 2.09 2.03 1daxA1 GLU 40 HB3 0.01 0.03 -0.02 -0.04 1.99 1.97 1daxA1 GLU 40 HG2 0.02 0.02 -0.01 -0.04 2.34 2.33 1daxA1 GLU 40 HG3 -0.00 -0.03 -0.06 -0.04 2.34 2.21 1daxA1 GLY 41 H 0.01 0.21 -0.63 -0.55 8.43 7.47 1daxA1 GLY 41 HA2 0.01 0.10 0.31 -0.51 4.01 3.92 1daxA1 GLY 41 HA3 -0.00 -0.05 -0.21 -0.51 4.01 3.24 1daxA1 ALA 42 H 0.04 0.29 -0.57 -0.55 8.40 7.61 1daxA1 ALA 42 HA 0.01 0.16 0.91 -0.75 4.34 4.67 1daxA1 ALA 42 HB3 -0.03 -0.00 0.03 -0.04 1.41 1.37 1daxA1 SER 43 H 0.02 0.16 0.12 -0.55 8.46 8.21 1daxA1 SER 43 HA 0.07 0.22 0.49 -0.75 4.49 4.51 1daxA1 SER 43 HB2 0.04 -0.20 0.05 -0.04 3.95 3.80 1daxA1 SER 43 HB3 0.05 0.11 0.14 -0.04 3.93 4.18 1daxA1 GLN 44 H 0.12 0.21 0.17 -0.55 8.47 8.42 1daxA1 GLN 44 HA 0.29 0.11 0.32 -0.75 4.36 4.33 1daxA1 GLN 44 HB2 0.11 -0.06 0.14 -0.04 2.15 2.30 1daxA1 GLN 44 HB3 0.15 0.05 0.01 -0.04 2.02 2.19 1daxA1 GLN 44 HG2 0.43 0.06 0.04 -0.04 2.40 2.89 1daxA1 GLN 44 HG3 0.26 0.00 0.12 -0.04 2.39 2.74 1daxA1 GLN 44 HE21 0.15 0.03 0.02 -0.04 6.97 7.13 1daxA1 GLN 44 HE22 0.08 0.01 0.03 -0.04 7.69 7.76 1daxA1 GLU 45 H 0.06 0.05 -0.24 -0.55 8.60 7.93 1daxA1 GLU 45 HA 0.05 0.09 0.41 -0.75 4.29 4.09 1daxA1 GLU 45 HB2 0.03 -0.06 0.06 -0.04 2.09 2.08 1daxA1 GLU 45 HB3 0.02 0.06 0.01 -0.04 1.99 2.05 1daxA1 GLU 45 HG2 0.03 -0.08 0.04 -0.04 2.34 2.29 1daxA1 GLU 45 HG3 0.02 0.04 0.03 -0.04 2.34 2.39 1daxA1 GLU 46 H 0.03 -0.04 -0.32 -0.55 8.60 7.73 1daxA1 GLU 46 HA 0.01 0.08 0.57 -0.75 4.29 4.19 1daxA1 GLU 46 HB2 0.01 -0.23 0.26 -0.04 2.09 2.08 1daxA1 GLU 46 HB3 0.01 0.35 0.16 -0.04 1.99 2.47 1daxA1 GLU 46 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 1daxA1 GLU 46 HG3 0.02 -0.15 0.10 -0.04 2.34 2.27 1daxA1 VAL 47 H -0.03 0.40 -0.10 -0.55 8.24 7.96 1daxA1 VAL 47 HA -0.09 -0.02 0.22 -0.75 4.13 3.48 1daxA1 VAL 47 HB -0.24 0.19 -0.24 -0.04 2.12 1.79 1daxA1 VAL 47 HG13 -0.90 -0.02 -0.29 -0.04 0.97 -0.28 1daxA1 VAL 47 HG23 -0.45 -0.03 -0.04 -0.04 0.95 0.39 1daxA1 GLU 48 H 0.06 0.42 -0.57 -0.55 8.60 7.97 1daxA1 GLU 48 HA 0.23 -0.04 0.37 -0.75 4.29 4.09 1daxA1 GLU 48 HB2 0.17 1.02 0.32 -0.04 2.09 3.56 1daxA1 GLU 48 HB3 0.10 -0.05 0.07 -0.04 1.99 2.07 1daxA1 GLU 48 HG2 0.42 -0.06 0.02 -0.04 2.34 2.69 1daxA1 GLU 48 HG3 0.41 -0.03 0.02 -0.04 2.34 2.69 1daxA1 GLU 49 H 0.04 0.53 0.02 -0.55 8.60 8.65 1daxA1 GLU 49 HA 0.01 -0.05 0.36 -0.75 4.29 3.86 1daxA1 GLU 49 HB2 0.01 0.22 0.35 -0.04 2.09 2.62 1daxA1 GLU 49 HB3 -0.00 -0.06 0.01 -0.04 1.99 1.90 1daxA1 GLU 49 HG2 0.01 -0.05 0.09 -0.04 2.34 2.34 1daxA1 GLU 49 HG3 0.01 0.05 0.15 -0.04 2.34 2.51 1daxA1 ALA 50 H -0.01 0.72 -0.35 -0.55 8.40 8.21 1daxA1 ALA 50 HA -0.05 -0.03 0.34 -0.75 4.34 3.85 1daxA1 ALA 50 HB3 -0.05 0.01 -0.07 -0.04 1.41 1.25 1daxA1 MET 51 H -0.03 0.62 -0.11 -0.55 8.47 8.40 1daxA1 MET 51 HA -0.09 -0.13 0.39 -0.75 4.52 3.94 1daxA1 MET 51 HB2 -0.05 -0.04 0.09 -0.04 2.15 2.11 1daxA1 MET 51 HB3 0.07 0.16 0.22 -0.04 2.03 2.43 1daxA1 MET 51 HG2 0.02 0.05 -0.30 -0.04 2.63 2.36 1daxA1 MET 51 HG3 -0.05 -0.11 0.01 -0.04 2.56 2.37 1daxA1 MET 51 HE3 -0.24 -0.04 -0.18 -0.04 2.10 1.60 1daxA1 ASP 52 H 0.00 0.56 -0.20 -0.55 8.40 8.21 1daxA1 ASP 52 HA -0.01 0.06 0.46 -0.75 4.63 4.39 1daxA1 ASP 52 HB2 0.01 -0.03 0.05 -0.04 2.71 2.70 1daxA1 ASP 52 HB3 -0.00 0.05 -0.01 -0.04 2.70 2.70 1daxA1 THR 53 H -0.04 0.32 -0.62 -0.55 8.28 7.39 1daxA1 THR 53 HA -0.03 0.06 0.55 -0.75 4.39 4.21 1daxA1 THR 53 HB -0.07 -0.06 -0.07 -0.04 4.32 4.08 1daxA1 THR 53 HG23 -0.04 -0.04 0.02 -0.04 1.22 1.12 1daxA1 CYS 54 H -0.08 0.34 -0.28 -0.55 8.50 7.94 1daxA1 CYS 54 HA -0.09 -0.06 0.50 -0.75 4.58 4.18 1daxA1 CYS 54 HB2 -0.15 0.04 0.14 -0.04 2.97 2.96 1daxA1 CYS 54 HB3 -0.09 0.12 0.11 -0.04 2.97 3.08 1daxA1 PRO 55 HA -0.03 0.20 0.49 -0.51 4.44 4.59 1daxA1 PRO 55 HB2 -0.02 0.07 0.06 -0.04 2.28 2.35 1daxA1 PRO 55 HB3 -0.02 0.06 0.15 -0.04 2.02 2.16 1daxA1 PRO 55 HG2 -0.03 -0.04 0.24 -0.04 2.03 2.15 1daxA1 PRO 55 HG3 -0.03 0.03 0.18 -0.04 2.03 2.16 1daxA1 PRO 55 HD2 -0.07 -0.02 0.31 -0.04 3.68 3.86 1daxA1 PRO 55 HD3 -0.06 0.18 0.30 -0.04 3.65 4.03 1daxA1 VAL 56 H -0.03 0.05 0.12 -0.55 8.24 7.83 1daxA1 VAL 56 HA -0.01 0.21 0.68 -0.75 4.13 4.26 1daxA1 VAL 56 HB 0.00 0.02 -0.06 -0.04 2.12 2.04 1daxA1 VAL 56 HG13 0.01 0.01 0.03 -0.04 0.97 0.97 1daxA1 VAL 56 HG23 -0.01 -0.02 0.14 -0.04 0.95 1.02 1daxA1 GLN 57 H -0.05 -0.11 -0.31 -0.55 8.47 7.45 1daxA1 GLN 57 HA -0.09 0.01 0.31 -0.75 4.36 3.84 1daxA1 GLN 57 HB2 -0.03 0.09 -0.60 -0.04 2.15 1.57 1daxA1 GLN 57 HB3 -0.07 -0.00 0.35 -0.04 2.02 2.26 1daxA1 GLN 57 HG2 -0.06 -0.10 0.06 -0.04 2.40 2.26 1daxA1 GLN 57 HG3 -0.04 0.21 0.02 -0.04 2.39 2.54 1daxA1 GLN 57 HE21 -0.01 0.16 -0.04 -0.04 6.97 7.03 1daxA1 GLN 57 HE22 0.00 -0.08 -0.02 -0.04 7.69 7.55 1daxA1 CYS 58 H -0.07 0.02 -0.07 -0.55 8.50 7.83 1daxA1 CYS 58 HA 0.01 0.22 0.37 -0.75 4.58 4.43 1daxA1 CYS 58 HB2 0.06 -0.14 0.02 -0.04 2.97 2.87 1daxA1 CYS 58 HB3 0.04 0.06 -0.04 -0.04 2.97 2.99 1daxA1 ILE 59 H -0.33 0.28 -1.12 -0.55 8.25 6.53 1daxA1 ILE 59 HA -0.27 0.07 1.10 -0.75 4.18 4.33 1daxA1 ILE 59 HB 0.04 -0.13 -0.12 -0.04 1.89 1.64 1daxA1 ILE 59 HG12 -0.33 -0.10 -0.19 -0.04 1.49 0.83 1daxA1 ILE 59 HG13 -0.20 1.04 0.31 -0.04 1.21 2.32 1daxA1 ILE 59 HG23 -0.14 -0.02 -0.06 -0.04 0.93 0.67 1daxA1 ILE 59 HD13 -0.06 -0.05 -0.14 -0.04 0.88 0.59 1daxA1 HIS 60 H -0.46 0.46 0.15 -0.55 8.41 8.01 1daxA1 HIS 60 HA 0.05 0.11 0.77 -0.75 4.63 4.81 1daxA1 HIS 60 HB2 -0.23 -0.04 -0.05 -0.04 3.26 2.90 1daxA1 HIS 60 HB3 0.03 0.02 0.03 -0.04 3.20 3.24 1daxA1 HIS 60 HD2 0.02 -0.02 -0.02 -0.04 6.97 6.91 1daxA1 HIS 60 HE1 -0.02 -0.03 -0.24 -0.04 7.75 7.41 1daxA1 TRP 61 H 0.55 0.14 0.13 -0.55 7.97 8.23 1daxA1 TRP 61 HA 0.29 -0.04 0.63 -0.75 4.62 4.75 1daxA1 TRP 61 HB2 0.10 -0.04 0.07 -0.04 3.23 3.32 1daxA1 TRP 61 HB3 0.16 0.15 0.06 -0.04 3.23 3.56 1daxA1 TRP 61 HD1 0.01 -0.02 0.06 -0.04 7.22 7.24 1daxA1 TRP 61 HE1 -0.06 0.03 -0.05 -0.04 10.20 10.08 1daxA1 TRP 61 HE3 0.29 0.28 0.04 -0.04 7.59 8.17 1daxA1 TRP 61 HZ2 -0.13 -0.01 -0.06 -0.04 7.44 7.20 1daxA1 TRP 61 HZ3 0.21 0.00 -0.07 -0.04 7.13 7.23 1daxA1 TRP 61 HH2 -0.12 -0.09 -0.00 -0.04 7.19 6.94 1daxA1 GLU 62 H 0.39 0.37 -0.92 -0.55 8.60 7.89 1daxA1 GLU 62 HA 0.25 0.15 0.86 -0.75 4.29 4.80 1daxA1 GLU 62 HB2 0.27 0.08 -0.12 -0.04 2.09 2.28 1daxA1 GLU 62 HB3 0.12 -0.11 0.05 -0.04 1.99 2.01 1daxA1 GLU 62 HG2 0.03 0.11 -0.27 -0.04 2.34 2.17 1daxA1 GLU 62 HG3 0.07 -0.17 -0.18 -0.04 2.34 2.02 1daxA1 ASP 63 H 0.15 0.15 0.05 -0.55 8.40 8.21 1daxA1 ASP 63 HA 0.11 0.17 0.73 -0.75 4.63 4.89 1daxA1 ASP 63 HB2 0.10 -0.04 0.07 -0.04 2.71 2.81 1daxA1 ASP 63 HB3 0.06 0.00 -0.02 -0.04 2.70 2.70 1daxA1 GLU 64 H 0.07 -0.05 -0.06 -0.55 8.60 8.01 1daxA1 GLU 64 HA 0.02 0.31 0.67 -0.75 4.29 4.54 1daxA1 GLU 64 HB2 0.03 -0.03 -0.03 -0.04 2.09 2.03 1daxA1 GLU 64 HB3 0.02 -0.00 0.05 -0.04 1.99 2.02 1daxA1 GLU 64 HG2 0.01 -0.00 0.02 -0.04 2.34 2.32 1daxA1 GLU 64 HG3 0.01 0.08 0.03 -0.04 2.34 2.42