============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 4 1.040 9.865 -4.198 2.185 -99.200 -91.000 TRP6 4 1.020 10.134 -6.224 0.937 -99.200 -91.000 HIS 24 0.900 -1.924 -13.973 2.180 -99.200 -91.000 TYR 25 0.840 -6.869 -15.569 -6.827 -99.200 -91.000 TRP 32 1.040 1.686 -8.810 -5.377 -99.200 -91.000 TRP6 32 1.020 -0.038 -8.030 -3.906 -99.200 -91.000 TYR 48 0.840 2.484 -10.571 0.506 -99.200 -91.000 HIS 64 0.900 -5.438 3.348 1.308 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g4dA13 LYS 13 HA 0.05 -0.05 0.15 -0.75 4.32 3.72 1g4dA13 LYS 13 HB2 0.03 -0.04 0.11 -0.04 1.87 1.92 1g4dA13 LYS 13 HB3 0.02 -0.00 0.05 -0.04 1.79 1.82 1g4dA13 LYS 13 HG2 -0.00 -0.01 -0.04 -0.04 1.46 1.37 1g4dA13 LYS 13 HG3 -0.01 -0.02 -0.30 -0.04 1.46 1.10 1g4dA13 LYS 13 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 1g4dA13 LYS 13 HD3 0.00 0.00 -0.02 -0.04 1.68 1.63 1g4dA13 LYS 13 HE2 -0.01 -0.02 -0.09 -0.04 2.99 2.83 1g4dA13 LYS 13 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1g4dA13 SER 14 H 0.07 0.20 0.15 -0.55 8.46 8.33 1g4dA13 SER 14 HA -0.11 0.11 0.56 -0.75 4.49 4.30 1g4dA13 SER 14 HB2 -0.01 0.18 -0.11 -0.04 3.95 3.96 1g4dA13 SER 14 HB3 0.23 -0.04 -0.14 -0.04 3.93 3.95 1g4dA13 ILE 15 H -0.48 0.14 0.21 -0.55 8.25 7.57 1g4dA13 ILE 15 HA 0.07 0.21 0.79 -0.75 4.18 4.50 1g4dA13 ILE 15 HB -0.17 -0.13 0.01 -0.04 1.89 1.56 1g4dA13 ILE 15 HG12 0.01 0.07 0.02 -0.04 1.49 1.55 1g4dA13 ILE 15 HG13 -0.04 0.01 -0.61 -0.04 1.21 0.52 1g4dA13 ILE 15 HG23 -0.01 -0.01 0.01 -0.04 0.93 0.88 1g4dA13 ILE 15 HD13 -0.04 0.00 -0.07 -0.04 0.88 0.73 1g4dA13 TRP 16 H 0.20 0.29 0.20 -0.55 7.97 8.11 1g4dA13 TRP 16 HA 0.03 0.27 0.77 -0.75 4.62 4.93 1g4dA13 TRP 16 HB2 0.01 0.00 -0.10 -0.04 3.23 3.10 1g4dA13 TRP 16 HB3 0.01 -0.04 -0.08 -0.04 3.23 3.08 1g4dA13 TRP 16 HD1 0.00 0.00 -0.32 -0.04 7.22 6.87 1g4dA13 TRP 16 HE1 0.01 0.04 -0.30 -0.04 10.20 9.90 1g4dA13 TRP 16 HE3 0.02 -0.05 -0.43 -0.04 7.59 7.09 1g4dA13 TRP 16 HZ2 0.01 0.04 -0.13 -0.04 7.44 7.32 1g4dA13 TRP 16 HZ3 0.05 -0.06 -0.66 -0.04 7.13 6.43 1g4dA13 TRP 16 HH2 0.03 0.04 -0.19 -0.04 7.19 7.03 1g4dA13 CYS 17 H 0.26 0.35 0.30 -0.55 8.50 8.86 1g4dA13 CYS 17 HA 0.13 0.15 0.74 -0.75 4.58 4.85 1g4dA13 CYS 17 HB2 0.12 -0.01 -0.09 -0.04 2.97 2.95 1g4dA13 CYS 17 HB3 0.10 -0.01 0.04 -0.04 2.97 3.05 1g4dA13 SER 18 H 0.10 0.16 0.15 -0.55 8.46 8.32 1g4dA13 SER 18 HA 0.11 0.22 0.58 -0.75 4.49 4.64 1g4dA13 SER 18 HB2 0.07 0.05 0.07 -0.04 3.95 4.10 1g4dA13 SER 18 HB3 0.07 0.06 0.07 -0.04 3.93 4.09 1g4dA13 PRO 19 HA 0.20 0.09 0.37 -0.51 4.44 4.59 1g4dA13 PRO 19 HB2 0.07 -0.05 0.11 -0.04 2.28 2.37 1g4dA13 PRO 19 HB3 0.00 0.07 0.13 -0.04 2.02 2.19 1g4dA13 PRO 19 HG2 0.15 0.04 0.12 -0.04 2.03 2.30 1g4dA13 PRO 19 HG3 0.24 0.16 0.16 -0.04 2.03 2.56 1g4dA13 PRO 19 HD2 0.10 0.05 0.22 -0.04 3.68 4.00 1g4dA13 PRO 19 HD3 0.14 0.37 0.31 -0.04 3.65 4.42 1g4dA13 GLN 20 H 0.07 0.14 -0.19 -0.55 8.47 7.95 1g4dA13 GLN 20 HA 0.04 0.03 0.28 -0.75 4.36 3.96 1g4dA13 GLN 20 HB2 0.06 -0.02 -0.02 -0.04 2.15 2.12 1g4dA13 GLN 20 HB3 0.04 0.09 -0.02 -0.04 2.02 2.10 1g4dA13 GLN 20 HG2 0.04 0.02 0.00 -0.04 2.40 2.42 1g4dA13 GLN 20 HG3 0.05 -0.09 0.03 -0.04 2.39 2.35 1g4dA13 GLN 20 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.95 1g4dA13 GLN 20 HE22 0.03 0.04 -0.01 -0.04 7.69 7.71 1g4dA13 GLU 21 H 0.08 0.32 -0.47 -0.55 8.60 7.99 1g4dA13 GLU 21 HA 0.09 0.13 0.45 -0.75 4.29 4.20 1g4dA13 GLU 21 HB2 0.09 0.05 0.13 -0.04 2.09 2.32 1g4dA13 GLU 21 HB3 0.09 0.05 -0.04 -0.04 1.99 2.05 1g4dA13 GLU 21 HG2 0.08 0.10 0.01 -0.04 2.34 2.49 1g4dA13 GLU 21 HG3 0.07 -0.09 -0.02 -0.04 2.34 2.26 1g4dA13 ILE 22 H 0.10 0.31 -0.16 -0.55 8.25 7.95 1g4dA13 ILE 22 HA 0.02 0.11 0.46 -0.75 4.18 4.01 1g4dA13 ILE 22 HB 0.17 0.01 0.13 -0.04 1.89 2.15 1g4dA13 ILE 22 HG12 0.02 0.00 -0.11 -0.04 1.49 1.36 1g4dA13 ILE 22 HG13 0.12 -0.02 -0.14 -0.04 1.21 1.13 1g4dA13 ILE 22 HG23 0.08 0.00 -0.15 -0.04 0.93 0.82 1g4dA13 ILE 22 HD13 0.29 -0.00 -0.13 -0.04 0.88 1.00 1g4dA13 MET 23 H 0.06 0.57 0.04 -0.55 8.47 8.60 1g4dA13 MET 23 HA 0.02 -0.06 0.19 -0.75 4.52 3.92 1g4dA13 MET 23 HB2 0.01 -0.21 -0.19 -0.04 2.15 1.71 1g4dA13 MET 23 HB3 0.02 0.02 -0.08 -0.04 2.03 1.95 1g4dA13 MET 23 HG2 0.02 -0.15 -0.21 -0.04 2.63 2.25 1g4dA13 MET 23 HG3 0.02 0.19 -0.17 -0.04 2.56 2.55 1g4dA13 MET 23 HE3 0.01 -0.03 -0.19 -0.04 2.10 1.85 1g4dA13 ALA 24 H -0.02 0.10 -1.08 -0.55 8.40 6.86 1g4dA13 ALA 24 HA -0.08 0.02 0.43 -0.75 4.34 3.96 1g4dA13 ALA 24 HB3 0.01 0.04 0.03 -0.04 1.41 1.45 1g4dA13 ALA 25 H -0.17 0.81 -0.26 -0.55 8.40 8.23 1g4dA13 ALA 25 HA -0.96 0.03 0.64 -0.75 4.34 3.29 1g4dA13 ALA 25 HB3 -0.09 -0.03 0.09 -0.04 1.41 1.34 1g4dA13 ASP 26 H -0.13 0.10 0.15 -0.55 8.40 7.96 1g4dA13 ASP 26 HA -0.05 0.11 0.38 -0.75 4.63 4.31 1g4dA13 ASP 26 HB2 -0.01 0.01 0.12 -0.04 2.71 2.78 1g4dA13 ASP 26 HB3 -0.01 -0.03 0.04 -0.04 2.70 2.66 1g4dA13 GLY 27 H -0.02 0.16 0.11 -0.55 8.43 8.14 1g4dA13 GLY 27 HA2 0.00 -0.03 0.32 -0.51 4.01 3.79 1g4dA13 GLY 27 HA3 -0.01 0.06 0.50 -0.51 4.01 4.05 1g4dA13 MET 28 H -0.02 0.33 -0.78 -0.55 8.47 7.45 1g4dA13 MET 28 HA 0.09 0.07 0.60 -0.75 4.52 4.53 1g4dA13 MET 28 HB2 -0.01 0.39 -0.06 -0.04 2.15 2.42 1g4dA13 MET 28 HB3 0.08 -0.24 -0.18 -0.04 2.03 1.65 1g4dA13 MET 28 HG2 -0.02 0.07 -0.32 -0.04 2.63 2.32 1g4dA13 MET 28 HG3 -0.01 0.06 -0.16 -0.04 2.56 2.41 1g4dA13 MET 28 HE3 -0.12 0.01 -0.20 -0.04 2.10 1.76 1g4dA13 PRO 29 HA 0.01 0.07 0.30 -0.51 4.44 4.30 1g4dA13 PRO 29 HB2 -0.00 -0.34 0.10 -0.04 2.28 2.00 1g4dA13 PRO 29 HB3 -0.02 0.03 0.07 -0.04 2.02 2.06 1g4dA13 PRO 29 HG2 0.02 0.08 -0.38 -0.04 2.03 1.71 1g4dA13 PRO 29 HG3 0.05 0.06 0.08 -0.04 2.03 2.18 1g4dA13 PRO 29 HD2 0.14 0.06 0.10 -0.04 3.68 3.94 1g4dA13 PRO 29 HD3 0.13 0.21 0.17 -0.04 3.65 4.12 1g4dA13 GLY 30 H 0.00 -0.11 -0.01 -0.55 8.43 7.77 1g4dA13 GLY 30 HA2 -0.01 0.25 0.23 -0.51 4.01 3.97 1g4dA13 GLY 30 HA3 -0.01 0.21 0.82 -0.51 4.01 4.52 1g4dA13 SER 31 H -0.01 -0.05 0.14 -0.55 8.46 7.99 1g4dA13 SER 31 HA -0.00 0.25 0.75 -0.75 4.49 4.74 1g4dA13 SER 31 HB2 -0.01 0.23 -0.04 -0.04 3.95 4.09 1g4dA13 SER 31 HB3 -0.02 -0.02 -0.01 -0.04 3.93 3.84 1g4dA13 VAL 32 H 0.01 0.27 0.13 -0.55 8.24 8.10 1g4dA13 VAL 32 HA -0.02 0.07 0.36 -0.75 4.13 3.79 1g4dA13 VAL 32 HB 0.05 0.01 0.10 -0.04 2.12 2.24 1g4dA13 VAL 32 HG13 0.07 0.01 -0.01 -0.04 0.97 1.00 1g4dA13 VAL 32 HG23 0.03 0.02 0.06 -0.04 0.95 1.02 1g4dA13 ALA 33 H 0.03 0.10 -0.14 -0.55 8.40 7.84 1g4dA13 ALA 33 HA 0.19 0.13 0.46 -0.75 4.34 4.37 1g4dA13 ALA 33 HB3 0.05 0.04 0.04 -0.04 1.41 1.49 1g4dA13 GLY 34 H -0.01 -0.02 -0.32 -0.55 8.43 7.53 1g4dA13 GLY 34 HA2 -0.03 0.08 0.35 -0.51 4.01 3.90 1g4dA13 GLY 34 HA3 -0.04 -0.00 0.30 -0.51 4.01 3.76 1g4dA13 VAL 35 H -0.08 0.42 -0.43 -0.55 8.24 7.60 1g4dA13 VAL 35 HA -0.13 0.03 0.42 -0.75 4.13 3.69 1g4dA13 VAL 35 HB -0.30 0.23 0.22 -0.04 2.12 2.23 1g4dA13 VAL 35 HG13 -0.19 -0.01 -0.09 -0.04 0.97 0.64 1g4dA13 VAL 35 HG23 0.02 0.03 0.03 -0.04 0.95 0.99 1g4dA13 HIS 36 H -0.37 0.33 -0.03 -0.55 8.41 7.79 1g4dA13 HIS 36 HA -0.30 0.01 0.36 -0.75 4.63 3.94 1g4dA13 HIS 36 HB2 -0.02 0.10 0.14 -0.04 3.26 3.45 1g4dA13 HIS 36 HB3 -0.05 -0.00 0.08 -0.04 3.20 3.19 1g4dA13 HIS 36 HD2 0.03 -0.07 0.00 -0.04 6.97 6.88 1g4dA13 HIS 36 HE1 0.25 0.05 0.04 -0.04 7.75 8.06 1g4dA13 TYR 37 H 0.03 0.30 -0.73 -0.55 8.29 7.34 1g4dA13 TYR 37 HA -0.11 0.01 0.40 -0.75 4.56 4.12 1g4dA13 TYR 37 HB2 -0.07 -0.02 0.14 -0.04 3.06 3.07 1g4dA13 TYR 37 HB3 -0.11 0.01 0.30 -0.04 2.98 3.13 1g4dA13 TYR 37 HD2 -0.05 -0.01 -0.01 -0.04 7.15 7.04 1g4dA13 TYR 37 HE2 -0.03 0.01 -0.02 -0.04 6.85 6.77 1g4dA13 ARG 38 H -0.02 0.36 0.15 -0.55 8.46 8.40 1g4dA13 ARG 38 HA -0.18 -0.00 0.40 -0.75 4.34 3.80 1g4dA13 ARG 38 HB2 -0.18 0.06 0.16 -0.04 1.90 1.90 1g4dA13 ARG 38 HB3 0.12 -0.01 0.03 -0.04 1.80 1.90 1g4dA13 ARG 38 HG2 0.10 -0.01 0.09 -0.04 1.67 1.80 1g4dA13 ARG 38 HG3 0.13 -0.01 0.14 -0.04 1.67 1.89 1g4dA13 ARG 38 HD2 0.12 0.01 0.06 -0.04 3.22 3.38 1g4dA13 ARG 38 HD3 0.27 -0.00 0.06 -0.04 3.22 3.51 1g4dA13 ALA 39 H -0.94 0.53 -0.48 -0.55 8.40 6.97 1g4dA13 ALA 39 HA -2.62 -0.06 0.37 -0.75 4.34 1.28 1g4dA13 ALA 39 HB3 -0.99 0.05 0.04 -0.04 1.41 0.47 1g4dA13 ASN 40 H -0.39 0.60 0.01 -0.55 8.53 8.21 1g4dA13 ASN 40 HA -0.15 0.06 0.55 -0.75 4.76 4.47 1g4dA13 ASN 40 HB2 -0.17 -0.01 -0.01 -0.04 2.88 2.65 1g4dA13 ASN 40 HB3 -0.10 -0.05 0.10 -0.04 2.79 2.70 1g4dA13 ASN 40 HD21 -0.06 -0.05 0.13 -0.04 7.03 7.00 1g4dA13 ASN 40 HD22 -0.08 -0.12 0.08 -0.04 7.74 7.59 1g4dA13 VAL 41 H -0.35 0.51 -0.00 -0.55 8.24 7.84 1g4dA13 VAL 41 HA -0.17 0.01 0.38 -0.75 4.13 3.59 1g4dA13 VAL 41 HB -0.23 -0.04 0.12 -0.04 2.12 1.93 1g4dA13 VAL 41 HG13 -0.10 -0.01 -0.06 -0.04 0.97 0.75 1g4dA13 VAL 41 HG23 -0.59 0.01 0.01 -0.04 0.95 0.34 1g4dA13 GLN 42 H -0.20 0.68 -0.09 -0.55 8.47 8.30 1g4dA13 GLN 42 HA 0.05 0.04 0.60 -0.75 4.36 4.28 1g4dA13 GLN 42 HB2 0.30 0.04 0.05 -0.04 2.15 2.50 1g4dA13 GLN 42 HB3 0.30 -0.04 0.02 -0.04 2.02 2.26 1g4dA13 GLN 42 HG2 0.11 -0.03 -0.00 -0.04 2.40 2.43 1g4dA13 GLN 42 HG3 0.06 0.02 0.12 -0.04 2.39 2.55 1g4dA13 GLN 42 HE21 0.14 -0.01 0.03 -0.04 6.97 7.08 1g4dA13 GLN 42 HE22 0.20 -0.04 0.03 -0.04 7.69 7.84 1g4dA13 GLY 43 H -0.15 0.38 -0.16 -0.55 8.43 7.95 1g4dA13 GLY 43 HA2 0.01 -0.00 0.40 -0.51 4.01 3.90 1g4dA13 GLY 43 HA3 0.06 0.05 0.65 -0.51 4.01 4.26 1g4dA13 TRP 44 H -0.01 0.31 0.22 -0.55 7.97 7.94 1g4dA13 TRP 44 HA 0.00 0.06 0.39 -0.75 4.62 4.32 1g4dA13 TRP 44 HB2 -0.02 -0.03 0.02 -0.04 3.23 3.15 1g4dA13 TRP 44 HB3 0.06 -0.05 0.02 -0.04 3.23 3.23 1g4dA13 TRP 44 HD1 -0.05 0.06 -0.30 -0.04 7.22 6.89 1g4dA13 TRP 44 HE1 -0.07 0.01 -0.11 -0.04 10.20 9.99 1g4dA13 TRP 44 HE3 -0.44 -0.02 -0.10 -0.04 7.59 7.00 1g4dA13 TRP 44 HZ2 -0.07 0.01 -0.08 -0.04 7.44 7.26 1g4dA13 TRP 44 HZ3 -0.18 -0.08 -0.08 -0.04 7.13 6.75 1g4dA13 TRP 44 HH2 -0.10 -0.03 -0.05 -0.04 7.19 6.97 1g4dA13 THR 45 H 0.17 0.05 0.21 -0.55 8.28 8.16 1g4dA13 THR 45 HA 0.24 0.15 0.50 -0.75 4.39 4.52 1g4dA13 THR 45 HB -0.05 -0.14 0.10 -0.04 4.32 4.19 1g4dA13 THR 45 HG23 0.35 0.02 0.00 -0.04 1.22 1.55 1g4dA13 LYS 46 H 0.32 0.19 0.17 -0.55 8.42 8.55 1g4dA13 LYS 46 HA 0.37 0.22 1.02 -0.75 4.32 5.18 1g4dA13 LYS 46 HB2 -0.08 0.08 -0.03 -0.04 1.87 1.80 1g4dA13 LYS 46 HB3 0.29 0.05 -0.16 -0.04 1.79 1.93 1g4dA13 LYS 46 HG2 0.15 -0.06 0.15 -0.04 1.46 1.66 1g4dA13 LYS 46 HG3 0.04 -0.05 -0.20 -0.04 1.46 1.22 1g4dA13 LYS 46 HD2 0.16 0.05 -0.04 -0.04 1.69 1.82 1g4dA13 LYS 46 HD3 0.07 -0.03 -0.03 -0.04 1.68 1.65 1g4dA13 LYS 46 HE2 0.06 -0.02 -0.05 -0.04 2.99 2.93 1g4dA13 LYS 46 HE3 -0.00 -0.01 -0.11 -0.04 2.99 2.82 1g4dA13 ARG 47 H 0.18 0.40 0.07 -0.55 8.46 8.55 1g4dA13 ARG 47 HA -0.35 0.16 0.83 -0.75 4.34 4.23 1g4dA13 ARG 47 HB2 -2.40 0.01 -0.11 -0.04 1.90 -0.63 1g4dA13 ARG 47 HB3 -0.66 -0.09 -0.05 -0.04 1.80 0.96 1g4dA13 ARG 47 HG2 -0.53 -0.01 -0.18 -0.04 1.67 0.91 1g4dA13 ARG 47 HG3 -0.44 0.00 0.03 -0.04 1.67 1.21 1g4dA13 ARG 47 HD2 -0.50 0.02 -0.03 -0.04 3.22 2.67 1g4dA13 ARG 47 HD3 -0.92 0.01 -0.04 -0.04 3.22 2.23 1g4dA13 LYS 48 H -0.20 0.13 0.14 -0.55 8.42 7.94 1g4dA13 LYS 48 HA -0.09 0.10 0.60 -0.75 4.32 4.18 1g4dA13 LYS 48 HB2 -0.08 0.00 0.11 -0.04 1.87 1.87 1g4dA13 LYS 48 HB3 -0.10 -0.05 0.09 -0.04 1.79 1.69 1g4dA13 LYS 48 HG2 -0.06 0.09 -0.14 -0.04 1.46 1.31 1g4dA13 LYS 48 HG3 -0.05 0.06 0.06 -0.04 1.46 1.49 1g4dA13 LYS 48 HD2 -0.03 0.04 -0.01 -0.04 1.69 1.64 1g4dA13 LYS 48 HD3 -0.04 -0.03 0.00 -0.04 1.68 1.56 1g4dA13 LYS 48 HE2 -0.06 -0.05 -0.04 -0.04 2.99 2.80 1g4dA13 LYS 48 HE3 -0.04 0.00 -0.10 -0.04 2.99 2.81 1g4dA13 LYS 49 H -0.06 0.60 0.50 -0.55 8.42 8.90 1g4dA13 LYS 49 HA -0.07 0.07 0.82 -0.75 4.32 4.39 1g4dA13 LYS 49 HB2 -0.04 -0.03 -0.18 -0.04 1.87 1.58 1g4dA13 LYS 49 HB3 -0.03 0.04 -0.50 -0.04 1.79 1.26 1g4dA13 LYS 49 HG2 -0.01 -0.03 -0.34 -0.04 1.46 1.05 1g4dA13 LYS 49 HG3 -0.02 -0.13 0.01 -0.04 1.46 1.29 1g4dA13 LYS 49 HD2 0.01 0.03 -0.13 -0.04 1.69 1.56 1g4dA13 LYS 49 HD3 0.02 -0.00 -0.21 -0.04 1.68 1.44 1g4dA13 LYS 49 HE2 0.02 0.00 -0.13 -0.04 2.99 2.84 1g4dA13 LYS 49 HE3 0.01 -0.05 -0.11 -0.04 2.99 2.80 1g4dA13 GLU 50 H -0.03 -0.03 0.16 -0.55 8.60 8.15 1g4dA13 GLU 50 HA -0.02 0.24 0.90 -0.75 4.29 4.65 1g4dA13 GLU 50 HB2 -0.02 -0.04 0.01 -0.04 2.09 2.00 1g4dA13 GLU 50 HB3 -0.02 0.02 0.01 -0.04 1.99 1.95 1g4dA13 GLU 50 HG2 -0.03 0.19 -0.32 -0.04 2.34 2.13 1g4dA13 GLU 50 HG3 -0.04 -0.06 -0.35 -0.04 2.34 1.84 1g4dA13 GLY 51 H -0.02 -0.02 0.15 -0.55 8.43 8.00 1g4dA13 GLY 51 HA2 -0.01 0.06 0.32 -0.51 4.01 3.87 1g4dA13 GLY 51 HA3 -0.00 0.01 0.30 -0.51 4.01 3.80 1g4dA13 VAL 52 H 0.00 -0.10 -0.81 -0.55 8.24 6.78 1g4dA13 VAL 52 HA 0.01 0.08 0.72 -0.75 4.13 4.19 1g4dA13 VAL 52 HB 0.01 -0.06 -0.05 -0.04 2.12 1.98 1g4dA13 VAL 52 HG13 0.02 0.02 -0.11 -0.04 0.97 0.87 1g4dA13 VAL 52 HG23 0.02 -0.02 -0.10 -0.04 0.95 0.81 1g4dA13 LYS 53 H 0.01 0.11 0.17 -0.55 8.42 8.15 1g4dA13 LYS 53 HA 0.00 0.03 0.44 -0.75 4.32 4.04 1g4dA13 LYS 53 HB2 0.00 0.02 0.01 -0.04 1.87 1.86 1g4dA13 LYS 53 HB3 0.00 0.04 0.13 -0.04 1.79 1.92 1g4dA13 LYS 53 HG2 0.01 0.02 0.17 -0.04 1.46 1.61 1g4dA13 LYS 53 HG3 0.01 -0.04 0.17 -0.04 1.46 1.56 1g4dA13 LYS 53 HD2 0.01 -0.00 0.04 -0.04 1.69 1.69 1g4dA13 LYS 53 HD3 0.01 0.01 0.00 -0.04 1.68 1.65 1g4dA13 LYS 53 HE2 0.01 0.01 0.02 -0.04 2.99 2.98 1g4dA13 LYS 53 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 1g4dA13 GLY 54 H 0.00 0.15 0.19 -0.55 8.43 8.22 1g4dA13 GLY 54 HA2 0.00 0.04 0.37 -0.51 4.01 3.91 1g4dA13 GLY 54 HA3 0.01 0.14 0.64 -0.51 4.01 4.28 1g4dA13 GLY 55 H -0.00 0.39 0.13 -0.55 8.43 8.40 1g4dA13 GLY 55 HA2 -0.01 0.09 0.49 -0.51 4.01 4.07 1g4dA13 GLY 55 HA3 -0.01 0.14 0.59 -0.51 4.01 4.22 1g4dA13 LYS 56 H -0.00 0.43 -0.77 -0.55 8.42 7.52 1g4dA13 LYS 56 HA -0.01 0.09 0.35 -0.75 4.32 4.00 1g4dA13 LYS 56 HB2 0.00 -0.05 -0.08 -0.04 1.87 1.71 1g4dA13 LYS 56 HB3 -0.02 -0.00 0.10 -0.04 1.79 1.83 1g4dA13 LYS 56 HG2 -0.01 0.01 0.04 -0.04 1.46 1.46 1g4dA13 LYS 56 HG3 -0.00 0.15 0.08 -0.04 1.46 1.65 1g4dA13 LYS 56 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 1g4dA13 LYS 56 HD3 -0.02 -0.00 0.02 -0.04 1.68 1.64 1g4dA13 LYS 56 HE2 -0.00 -0.01 0.04 -0.04 2.99 2.97 1g4dA13 LYS 56 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 1g4dA13 ALA 57 H 0.00 -0.11 -0.94 -0.55 8.40 6.81 1g4dA13 ALA 57 HA 0.03 -0.06 0.32 -0.75 4.34 3.88 1g4dA13 ALA 57 HB3 0.00 0.04 -0.14 -0.04 1.41 1.27 1g4dA13 VAL 58 H 0.01 0.16 0.29 -0.55 8.24 8.14 1g4dA13 VAL 58 HA -0.08 -0.05 0.98 -0.75 4.13 4.22 1g4dA13 VAL 58 HB -0.14 0.07 -0.03 -0.04 2.12 1.97 1g4dA13 VAL 58 HG13 -0.04 0.04 -0.23 -0.04 0.97 0.70 1g4dA13 VAL 58 HG23 -0.10 -0.01 0.06 -0.04 0.95 0.85 1g4dA13 GLU 59 H -0.09 0.55 0.23 -0.55 8.60 8.74 1g4dA13 GLU 59 HA -0.01 0.15 0.79 -0.75 4.29 4.47 1g4dA13 GLU 59 HB2 0.09 0.01 -0.02 -0.04 2.09 2.14 1g4dA13 GLU 59 HB3 0.25 -0.12 0.07 -0.04 1.99 2.15 1g4dA13 GLU 59 HG2 0.10 -0.07 -0.62 -0.04 2.34 1.70 1g4dA13 GLU 59 HG3 0.02 -0.07 -0.27 -0.04 2.34 1.98 1g4dA13 TYR 60 H 0.29 0.34 0.34 -0.55 8.29 8.70 1g4dA13 TYR 60 HA 0.38 0.40 1.03 -0.75 4.56 5.62 1g4dA13 TYR 60 HB2 0.34 -0.09 -0.01 -0.04 3.06 3.26 1g4dA13 TYR 60 HB3 0.46 0.05 -0.01 -0.04 2.98 3.44 1g4dA13 TYR 60 HD2 0.31 0.06 -0.15 -0.04 7.15 7.34 1g4dA13 TYR 60 HE2 0.12 -0.02 -0.08 -0.04 6.85 6.83 1g4dA13 ASP 61 H 0.12 0.58 0.18 -0.55 8.40 8.74 1g4dA13 ASP 61 HA -0.73 0.31 0.80 -0.75 4.63 4.25 1g4dA13 ASP 61 HB2 -1.45 0.05 0.06 -0.04 2.71 1.32 1g4dA13 ASP 61 HB3 -0.39 -0.05 0.21 -0.04 2.70 2.43 1g4dA13 VAL 62 H -0.29 0.27 0.07 -0.55 8.24 7.73 1g4dA13 VAL 62 HA -0.33 0.10 0.38 -0.75 4.13 3.53 1g4dA13 VAL 62 HB -0.17 -0.01 0.00 -0.04 2.12 1.90 1g4dA13 VAL 62 HG13 -0.15 0.01 -0.06 -0.04 0.97 0.74 1g4dA13 VAL 62 HG23 -0.10 0.03 -0.10 -0.04 0.95 0.74 1g4dA13 MET 63 H -0.32 0.07 -0.20 -0.55 8.47 7.46 1g4dA13 MET 63 HA -0.17 0.11 0.40 -0.75 4.52 4.11 1g4dA13 MET 63 HB2 -0.24 0.03 0.03 -0.04 2.15 1.93 1g4dA13 MET 63 HB3 -0.14 0.10 0.14 -0.04 2.03 2.08 1g4dA13 MET 63 HG2 -0.29 -0.17 0.12 -0.04 2.63 2.26 1g4dA13 MET 63 HG3 -0.16 0.09 0.02 -0.04 2.56 2.47 1g4dA13 MET 63 HE3 -0.08 0.03 -0.07 -0.04 2.10 1.94 1g4dA13 SER 64 H -0.30 0.18 -1.03 -0.55 8.46 6.76 1g4dA13 SER 64 HA -0.14 0.18 0.75 -0.75 4.49 4.53 1g4dA13 SER 64 HB2 -0.06 0.06 0.14 -0.04 3.95 4.05 1g4dA13 SER 64 HB3 -0.17 -0.10 0.04 -0.04 3.93 3.66 1g4dA13 MET 65 H -0.35 0.28 -0.15 -0.55 8.47 7.71 1g4dA13 MET 65 HA -0.58 0.08 0.42 -0.75 4.52 3.68 1g4dA13 MET 65 HB2 -0.32 0.17 0.14 -0.04 2.15 2.10 1g4dA13 MET 65 HB3 -0.33 -0.06 -0.10 -0.04 2.03 1.50 1g4dA13 MET 65 HG2 -0.55 -0.07 -0.02 -0.04 2.63 1.95 1g4dA13 MET 65 HG3 -1.06 0.01 -0.05 -0.04 2.56 1.42 1g4dA13 MET 65 HE3 -0.99 -0.04 -0.27 -0.04 2.10 0.75 1g4dA13 PRO 66 HA -0.05 0.10 0.34 -0.51 4.44 4.33 1g4dA13 PRO 66 HB2 -0.03 -0.21 0.09 -0.04 2.28 2.09 1g4dA13 PRO 66 HB3 -0.01 0.07 0.12 -0.04 2.02 2.15 1g4dA13 PRO 66 HG2 0.03 0.05 0.09 -0.04 2.03 2.17 1g4dA13 PRO 66 HG3 0.03 0.13 0.11 -0.04 2.03 2.26 1g4dA13 PRO 66 HD2 -0.14 0.05 0.17 -0.04 3.68 3.72 1g4dA13 PRO 66 HD3 -0.06 0.26 0.20 -0.04 3.65 4.00 1g4dA13 THR 67 H -0.05 0.18 0.16 -0.55 8.28 8.03 1g4dA13 THR 67 HA -0.06 0.12 0.36 -0.75 4.39 4.05 1g4dA13 THR 67 HB -0.03 -0.09 0.15 -0.04 4.32 4.30 1g4dA13 THR 67 HG23 -0.03 0.01 -0.09 -0.04 1.22 1.07 1g4dA13 LYS 68 H -0.03 0.08 -0.20 -0.55 8.42 7.71 1g4dA13 LYS 68 HA -0.03 0.06 0.35 -0.75 4.32 3.95 1g4dA13 LYS 68 HB2 -0.02 0.06 -0.07 -0.04 1.87 1.80 1g4dA13 LYS 68 HB3 -0.02 0.03 0.06 -0.04 1.79 1.83 1g4dA13 LYS 68 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.43 1g4dA13 LYS 68 HG3 -0.02 -0.20 -0.04 -0.04 1.46 1.16 1g4dA13 LYS 68 HD2 -0.00 0.04 -0.02 -0.04 1.69 1.66 1g4dA13 LYS 68 HD3 -0.01 0.03 -0.00 -0.04 1.68 1.66 1g4dA13 LYS 68 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1g4dA13 LYS 68 HE3 0.00 -0.02 0.01 -0.04 2.99 2.95 1g4dA13 GLU 69 H -0.05 0.02 -0.31 -0.55 8.60 7.72 1g4dA13 GLU 69 HA -0.05 0.05 0.39 -0.75 4.29 3.93 1g4dA13 GLU 69 HB2 -0.10 0.05 0.04 -0.04 2.09 2.03 1g4dA13 GLU 69 HB3 -0.12 0.00 -0.08 -0.04 1.99 1.75 1g4dA13 GLU 69 HG2 -0.02 0.03 0.00 -0.04 2.34 2.32 1g4dA13 GLU 69 HG3 -0.02 -0.10 0.02 -0.04 2.34 2.20 1g4dA13 ARG 70 H -0.11 0.91 -0.26 -0.55 8.46 8.44 1g4dA13 ARG 70 HA -0.15 -0.06 0.35 -0.75 4.34 3.73 1g4dA13 ARG 70 HB2 -0.15 0.03 0.05 -0.04 1.90 1.79 1g4dA13 ARG 70 HB3 -0.15 0.30 -0.05 -0.04 1.80 1.86 1g4dA13 ARG 70 HG2 -0.08 0.15 0.06 -0.04 1.67 1.76 1g4dA13 ARG 70 HG3 -0.08 -0.11 -0.31 -0.04 1.67 1.14 1g4dA13 ARG 70 HD2 -0.07 -0.06 -0.03 -0.04 3.22 3.02 1g4dA13 ARG 70 HD3 -0.11 -0.07 -0.03 -0.04 3.22 2.97 1g4dA13 GLU 71 H -0.06 0.63 -0.40 -0.55 8.60 8.22 1g4dA13 GLU 71 HA -0.04 -0.05 0.40 -0.75 4.29 3.85 1g4dA13 GLU 71 HB2 -0.03 0.21 0.15 -0.04 2.09 2.38 1g4dA13 GLU 71 HB3 -0.02 -0.05 -0.02 -0.04 1.99 1.85 1g4dA13 GLU 71 HG2 -0.03 -0.05 -0.01 -0.04 2.34 2.21 1g4dA13 GLU 71 HG3 -0.04 0.03 0.00 -0.04 2.34 2.29 1g4dA13 GLN 72 H -0.04 0.47 -0.17 -0.55 8.47 8.18 1g4dA13 GLN 72 HA -0.00 -0.01 0.42 -0.75 4.36 4.01 1g4dA13 GLN 72 HB2 -0.02 -0.01 0.08 -0.04 2.15 2.16 1g4dA13 GLN 72 HB3 -0.03 0.13 0.18 -0.04 2.02 2.25 1g4dA13 GLN 72 HG2 -0.02 -0.03 -0.38 -0.04 2.40 1.93 1g4dA13 GLN 72 HG3 -0.01 -0.04 -0.14 -0.04 2.39 2.16 1g4dA13 GLN 72 HE21 -0.01 -0.01 -0.08 -0.04 6.97 6.84 1g4dA13 GLN 72 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 1g4dA13 VAL 73 H -0.05 0.83 -0.12 -0.55 8.24 8.35 1g4dA13 VAL 73 HA 0.04 0.05 0.54 -0.75 4.13 4.00 1g4dA13 VAL 73 HB -0.09 0.03 0.17 -0.04 2.12 2.19 1g4dA13 VAL 73 HG13 -0.03 -0.02 -0.11 -0.04 0.97 0.76 1g4dA13 VAL 73 HG23 -0.11 0.05 -0.08 -0.04 0.95 0.76 1g4dA13 ILE 74 H -0.04 1.10 0.17 -0.55 8.25 8.92 1g4dA13 ILE 74 HA -0.02 -0.05 0.37 -0.75 4.18 3.72 1g4dA13 ILE 74 HB -0.04 0.17 0.15 -0.04 1.89 2.12 1g4dA13 ILE 74 HG12 -0.05 -0.08 0.03 -0.04 1.49 1.34 1g4dA13 ILE 74 HG13 -0.07 0.04 0.05 -0.04 1.21 1.19 1g4dA13 ILE 74 HG23 -0.03 -0.04 -0.00 -0.04 0.93 0.82 1g4dA13 ILE 74 HD13 -0.06 -0.00 -0.12 -0.04 0.88 0.66 1g4dA13 ALA 75 H -0.00 0.42 -0.86 -0.55 8.40 7.42 1g4dA13 ALA 75 HA -0.01 -0.07 0.56 -0.75 4.34 4.06 1g4dA13 ALA 75 HB3 0.01 0.03 0.10 -0.04 1.41 1.50 1g4dA13 HIS 76 H 0.09 0.60 0.13 -0.55 8.41 8.69 1g4dA13 HIS 76 HA -0.01 -0.00 0.45 -0.75 4.63 4.32 1g4dA13 HIS 76 HB2 -0.01 -0.11 0.26 -0.04 3.26 3.36 1g4dA13 HIS 76 HB3 -0.02 -0.01 0.28 -0.04 3.20 3.41 1g4dA13 HIS 76 HD2 0.00 -0.03 -0.18 -0.04 6.97 6.72 1g4dA13 HIS 76 HE1 0.00 -0.06 0.02 -0.04 7.75 7.68 1g4dA13 LEU 77 H 0.04 0.91 -0.18 -0.55 8.37 8.60 1g4dA13 LEU 77 HA -0.09 0.03 0.43 -0.75 4.35 3.96 1g4dA13 LEU 77 HB2 -0.00 -0.02 0.05 -0.04 1.64 1.63 1g4dA13 LEU 77 HB3 -0.01 -0.05 -0.08 -0.04 1.64 1.45 1g4dA13 LEU 77 HG 0.08 0.04 -0.09 -0.04 1.64 1.63 1g4dA13 LEU 77 HD13 0.00 -0.04 -0.13 -0.04 0.93 0.72 1g4dA13 LEU 77 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.85 1g4dA13 GLY 78 H -0.03 0.30 -0.34 -0.55 8.43 7.82 1g4dA13 GLY 78 HA2 -0.03 -0.09 0.34 -0.51 4.01 3.72 1g4dA13 GLY 78 HA3 -0.05 0.14 0.59 -0.51 4.01 4.18 1g4dA13 LEU 79 H -0.02 0.45 0.15 -0.55 8.37 8.41 1g4dA13 LEU 79 HA -0.02 0.24 0.67 -0.75 4.35 4.50 1g4dA13 LEU 79 HB2 -0.02 -0.18 0.18 -0.04 1.64 1.58 1g4dA13 LEU 79 HB3 -0.01 0.03 0.03 -0.04 1.64 1.64 1g4dA13 LEU 79 HG -0.02 0.03 0.02 -0.04 1.64 1.63 1g4dA13 LEU 79 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.84 1g4dA13 LEU 79 HD23 -0.01 0.04 -0.24 -0.04 0.89 0.65 1g4dA13 SER 80 H -0.02 0.10 0.08 -0.55 8.46 8.07 1g4dA13 SER 80 HA -0.02 0.06 0.29 -0.75 4.49 4.07 1g4dA13 SER 80 HB2 -0.02 -0.03 0.08 -0.04 3.95 3.94 1g4dA13 SER 80 HB3 -0.02 -0.01 -0.06 -0.04 3.93 3.79 1g4dA13 THR 81 H -0.02 -0.16 -1.52 -0.55 8.28 6.03 1g4dA13 THR 81 HA -0.01 0.14 0.31 -0.75 4.39 4.08 1g4dA13 THR 81 HB -0.01 -0.02 -0.14 -0.04 4.32 4.10 1g4dA13 THR 81 HG23 -0.01 -0.00 -0.00 -0.04 1.22 1.17