============================================================================= 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 9.567 -3.830 2.270 -99.200 -91.000 TRP6 4 1.020 9.907 -5.843 1.016 -99.200 -91.000 HIS 24 0.900 -1.963 -14.293 1.961 -99.200 -91.000 TYR 25 0.840 -6.911 -15.516 -7.111 -99.200 -91.000 TRP 32 1.040 1.743 -8.655 -5.476 -99.200 -91.000 TRP6 32 1.020 -0.009 -7.998 -3.977 -99.200 -91.000 TYR 48 0.840 2.063 -9.921 0.734 -99.200 -91.000 HIS 64 0.900 -5.667 2.474 1.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g4dA12 LYS 13 HA 0.06 -0.06 0.18 -0.75 4.32 3.74 1g4dA12 LYS 13 HB2 0.02 -0.01 0.03 -0.04 1.87 1.87 1g4dA12 LYS 13 HB3 0.02 0.00 -0.10 -0.04 1.79 1.67 1g4dA12 LYS 13 HG2 0.04 -0.01 0.05 -0.04 1.46 1.50 1g4dA12 LYS 13 HG3 0.02 0.00 0.02 -0.04 1.46 1.46 1g4dA12 LYS 13 HD2 0.07 -0.17 0.15 -0.04 1.69 1.70 1g4dA12 LYS 13 HD3 0.05 0.00 0.05 -0.04 1.68 1.74 1g4dA12 LYS 13 HE2 0.03 0.03 -0.02 -0.04 2.99 2.99 1g4dA12 LYS 13 HE3 0.04 0.01 0.03 -0.04 2.99 3.04 1g4dA12 SER 14 H 0.09 0.20 0.14 -0.55 8.46 8.35 1g4dA12 SER 14 HA -0.07 0.11 0.52 -0.75 4.49 4.29 1g4dA12 SER 14 HB2 -0.01 0.20 -0.11 -0.04 3.95 3.98 1g4dA12 SER 14 HB3 0.23 -0.03 -0.14 -0.04 3.93 3.94 1g4dA12 ILE 15 H -0.41 0.13 0.21 -0.55 8.25 7.63 1g4dA12 ILE 15 HA 0.12 0.21 0.79 -0.75 4.18 4.54 1g4dA12 ILE 15 HB -0.15 -0.12 0.01 -0.04 1.89 1.60 1g4dA12 ILE 15 HG12 0.02 0.06 0.03 -0.04 1.49 1.57 1g4dA12 ILE 15 HG13 -0.02 0.03 -0.60 -0.04 1.21 0.58 1g4dA12 ILE 15 HG23 0.00 -0.01 0.02 -0.04 0.93 0.90 1g4dA12 ILE 15 HD13 -0.03 0.01 -0.07 -0.04 0.88 0.74 1g4dA12 TRP 16 H 0.22 0.29 0.21 -0.55 7.97 8.14 1g4dA12 TRP 16 HA 0.04 0.25 0.80 -0.75 4.62 4.94 1g4dA12 TRP 16 HB2 0.01 0.01 -0.09 -0.04 3.23 3.12 1g4dA12 TRP 16 HB3 0.02 -0.04 -0.07 -0.04 3.23 3.10 1g4dA12 TRP 16 HD1 0.01 -0.00 -0.37 -0.04 7.22 6.82 1g4dA12 TRP 16 HE1 0.01 0.03 -0.28 -0.04 10.20 9.91 1g4dA12 TRP 16 HE3 0.02 -0.05 -0.48 -0.04 7.59 7.04 1g4dA12 TRP 16 HZ2 0.01 0.05 -0.13 -0.04 7.44 7.33 1g4dA12 TRP 16 HZ3 0.04 -0.07 -0.58 -0.04 7.13 6.48 1g4dA12 TRP 16 HH2 0.03 0.04 -0.17 -0.04 7.19 7.05 1g4dA12 CYS 17 H 0.29 0.34 0.32 -0.55 8.50 8.90 1g4dA12 CYS 17 HA 0.15 0.15 0.75 -0.75 4.58 4.87 1g4dA12 CYS 17 HB2 0.14 -0.01 -0.05 -0.04 2.97 3.00 1g4dA12 CYS 17 HB3 0.12 -0.02 0.07 -0.04 2.97 3.10 1g4dA12 SER 18 H 0.13 0.16 0.16 -0.55 8.46 8.36 1g4dA12 SER 18 HA 0.15 0.21 0.58 -0.75 4.49 4.68 1g4dA12 SER 18 HB2 0.10 -0.08 0.05 -0.04 3.95 3.98 1g4dA12 SER 18 HB3 0.08 0.08 0.07 -0.04 3.93 4.13 1g4dA12 PRO 19 HA 0.20 0.10 0.40 -0.51 4.44 4.63 1g4dA12 PRO 19 HB2 0.04 -0.01 0.04 -0.04 2.28 2.31 1g4dA12 PRO 19 HB3 0.08 0.12 0.16 -0.04 2.02 2.34 1g4dA12 PRO 19 HG2 0.11 -0.04 0.13 -0.04 2.03 2.19 1g4dA12 PRO 19 HG3 0.18 0.14 0.13 -0.04 2.03 2.44 1g4dA12 PRO 19 HD2 0.14 0.06 0.24 -0.04 3.68 4.08 1g4dA12 PRO 19 HD3 0.25 0.41 0.27 -0.04 3.65 4.53 1g4dA12 GLN 20 H 0.09 0.15 -0.17 -0.55 8.47 8.00 1g4dA12 GLN 20 HA 0.04 0.04 0.29 -0.75 4.36 3.98 1g4dA12 GLN 20 HB2 0.07 -0.01 -0.02 -0.04 2.15 2.14 1g4dA12 GLN 20 HB3 0.05 0.10 -0.00 -0.04 2.02 2.13 1g4dA12 GLN 20 HG2 0.05 0.02 0.01 -0.04 2.40 2.43 1g4dA12 GLN 20 HG3 0.06 -0.10 0.05 -0.04 2.39 2.36 1g4dA12 GLN 20 HE21 0.04 -0.01 -0.00 -0.04 6.97 6.96 1g4dA12 GLN 20 HE22 0.04 0.03 -0.01 -0.04 7.69 7.71 1g4dA12 GLU 21 H 0.10 0.18 -0.58 -0.55 8.60 7.76 1g4dA12 GLU 21 HA 0.14 0.16 0.48 -0.75 4.29 4.31 1g4dA12 GLU 21 HB2 0.12 0.05 0.13 -0.04 2.09 2.34 1g4dA12 GLU 21 HB3 0.12 0.06 -0.04 -0.04 1.99 2.09 1g4dA12 GLU 21 HG2 0.09 -0.08 -0.06 -0.04 2.34 2.24 1g4dA12 GLU 21 HG3 0.08 -0.07 0.05 -0.04 2.34 2.37 1g4dA12 ILE 22 H 0.10 0.31 -0.08 -0.55 8.25 8.03 1g4dA12 ILE 22 HA 0.00 0.11 0.45 -0.75 4.18 3.99 1g4dA12 ILE 22 HB 0.13 -0.03 0.13 -0.04 1.89 2.07 1g4dA12 ILE 22 HG12 0.00 0.01 -0.08 -0.04 1.49 1.38 1g4dA12 ILE 22 HG13 0.13 0.02 -0.08 -0.04 1.21 1.23 1g4dA12 ILE 22 HG23 -0.01 0.00 -0.12 -0.04 0.93 0.76 1g4dA12 ILE 22 HD13 0.23 -0.01 -0.10 -0.04 0.88 0.96 1g4dA12 MET 23 H 0.04 0.64 0.03 -0.55 8.47 8.63 1g4dA12 MET 23 HA 0.00 -0.07 0.22 -0.75 4.52 3.92 1g4dA12 MET 23 HB2 -0.01 -0.25 -0.18 -0.04 2.15 1.67 1g4dA12 MET 23 HB3 0.00 0.06 -0.06 -0.04 2.03 1.99 1g4dA12 MET 23 HG2 0.01 -0.17 -0.24 -0.04 2.63 2.19 1g4dA12 MET 23 HG3 0.01 0.18 -0.18 -0.04 2.56 2.53 1g4dA12 MET 23 HE3 0.01 -0.05 -0.14 -0.04 2.10 1.87 1g4dA12 ALA 24 H -0.04 0.09 -1.01 -0.55 8.40 6.90 1g4dA12 ALA 24 HA -0.10 0.02 0.44 -0.75 4.34 3.95 1g4dA12 ALA 24 HB3 0.01 0.03 0.06 -0.04 1.41 1.48 1g4dA12 ALA 25 H -0.23 0.53 -0.37 -0.55 8.40 7.79 1g4dA12 ALA 25 HA -0.85 0.03 0.62 -0.75 4.34 3.38 1g4dA12 ALA 25 HB3 -0.11 0.01 0.11 -0.04 1.41 1.38 1g4dA12 ASP 26 H -0.10 0.10 0.15 -0.55 8.40 8.00 1g4dA12 ASP 26 HA -0.06 0.13 0.39 -0.75 4.63 4.33 1g4dA12 ASP 26 HB2 -0.02 -0.00 0.10 -0.04 2.71 2.76 1g4dA12 ASP 26 HB3 -0.02 -0.04 0.06 -0.04 2.70 2.66 1g4dA12 GLY 27 H -0.03 0.16 0.10 -0.55 8.43 8.11 1g4dA12 GLY 27 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.78 1g4dA12 GLY 27 HA3 -0.02 0.05 0.45 -0.51 4.01 3.98 1g4dA12 MET 28 H -0.04 0.35 -1.00 -0.55 8.47 7.23 1g4dA12 MET 28 HA 0.06 0.06 0.59 -0.75 4.52 4.48 1g4dA12 MET 28 HB2 -0.04 0.44 -0.02 -0.04 2.15 2.49 1g4dA12 MET 28 HB3 0.05 -0.26 -0.16 -0.04 2.03 1.63 1g4dA12 MET 28 HG2 -0.04 0.05 -0.24 -0.04 2.63 2.35 1g4dA12 MET 28 HG3 -0.04 0.05 -0.09 -0.04 2.56 2.44 1g4dA12 MET 28 HE3 -0.15 0.01 -0.12 -0.04 2.10 1.79 1g4dA12 PRO 29 HA -0.03 0.07 0.30 -0.51 4.44 4.27 1g4dA12 PRO 29 HB2 -0.02 -0.31 0.11 -0.04 2.28 2.01 1g4dA12 PRO 29 HB3 -0.05 0.04 0.08 -0.04 2.02 2.04 1g4dA12 PRO 29 HG2 0.00 0.06 -0.36 -0.04 2.03 1.70 1g4dA12 PRO 29 HG3 0.01 0.07 0.09 -0.04 2.03 2.15 1g4dA12 PRO 29 HD2 0.12 0.06 0.11 -0.04 3.68 3.93 1g4dA12 PRO 29 HD3 0.09 0.21 0.18 -0.04 3.65 4.09 1g4dA12 GLY 30 H -0.01 -0.10 -0.04 -0.55 8.43 7.72 1g4dA12 GLY 30 HA2 -0.03 0.36 0.26 -0.51 4.01 4.10 1g4dA12 GLY 30 HA3 -0.02 0.20 0.86 -0.51 4.01 4.54 1g4dA12 SER 31 H -0.02 -0.03 0.12 -0.55 8.46 7.98 1g4dA12 SER 31 HA -0.00 0.24 0.72 -0.75 4.49 4.70 1g4dA12 SER 31 HB2 -0.02 -0.04 -0.02 -0.04 3.95 3.82 1g4dA12 SER 31 HB3 -0.00 -0.11 0.03 -0.04 3.93 3.81 1g4dA12 VAL 32 H 0.01 0.28 0.12 -0.55 8.24 8.11 1g4dA12 VAL 32 HA -0.03 0.07 0.36 -0.75 4.13 3.77 1g4dA12 VAL 32 HB 0.06 0.02 0.10 -0.04 2.12 2.25 1g4dA12 VAL 32 HG13 0.08 0.01 -0.01 -0.04 0.97 1.00 1g4dA12 VAL 32 HG23 0.03 0.03 0.06 -0.04 0.95 1.03 1g4dA12 ALA 33 H 0.04 0.12 -0.15 -0.55 8.40 7.86 1g4dA12 ALA 33 HA 0.21 0.12 0.43 -0.75 4.34 4.35 1g4dA12 ALA 33 HB3 0.06 0.04 0.02 -0.04 1.41 1.49 1g4dA12 GLY 34 H -0.01 -0.00 -0.60 -0.55 8.43 7.28 1g4dA12 GLY 34 HA2 -0.02 0.10 0.42 -0.51 4.01 4.01 1g4dA12 GLY 34 HA3 -0.04 -0.03 0.31 -0.51 4.01 3.74 1g4dA12 VAL 35 H -0.10 0.46 -0.13 -0.55 8.24 7.92 1g4dA12 VAL 35 HA -0.18 0.04 0.44 -0.75 4.13 3.68 1g4dA12 VAL 35 HB -0.30 0.15 0.23 -0.04 2.12 2.16 1g4dA12 VAL 35 HG13 -0.54 -0.01 -0.09 -0.04 0.97 0.29 1g4dA12 VAL 35 HG23 0.01 0.00 0.05 -0.04 0.95 0.97 1g4dA12 HIS 36 H -0.36 0.34 -0.09 -0.55 8.41 7.76 1g4dA12 HIS 36 HA -0.22 0.02 0.33 -0.75 4.63 4.00 1g4dA12 HIS 36 HB2 -0.02 0.09 0.09 -0.04 3.26 3.39 1g4dA12 HIS 36 HB3 -0.05 0.01 0.06 -0.04 3.20 3.18 1g4dA12 HIS 36 HD2 0.03 -0.07 -0.05 -0.04 6.97 6.83 1g4dA12 HIS 36 HE1 0.21 0.05 0.03 -0.04 7.75 8.00 1g4dA12 TYR 37 H 0.04 0.21 -0.84 -0.55 8.29 7.15 1g4dA12 TYR 37 HA -0.08 0.02 0.41 -0.75 4.56 4.16 1g4dA12 TYR 37 HB2 -0.06 0.05 0.20 -0.04 3.06 3.20 1g4dA12 TYR 37 HB3 -0.10 -0.00 0.30 -0.04 2.98 3.14 1g4dA12 TYR 37 HD2 -0.04 -0.00 -0.06 -0.04 7.15 7.01 1g4dA12 TYR 37 HE2 -0.02 0.00 -0.02 -0.04 6.85 6.77 1g4dA12 ARG 38 H 0.03 0.36 0.15 -0.55 8.46 8.46 1g4dA12 ARG 38 HA -0.04 0.01 0.41 -0.75 4.34 3.97 1g4dA12 ARG 38 HB2 -0.14 0.04 0.18 -0.04 1.90 1.93 1g4dA12 ARG 38 HB3 0.17 -0.01 0.02 -0.04 1.80 1.94 1g4dA12 ARG 38 HG2 0.14 -0.00 0.08 -0.04 1.67 1.85 1g4dA12 ARG 38 HG3 0.12 0.01 0.14 -0.04 1.67 1.89 1g4dA12 ARG 38 HD2 0.11 0.03 0.06 -0.04 3.22 3.39 1g4dA12 ARG 38 HD3 0.28 -0.02 0.06 -0.04 3.22 3.50 1g4dA12 ALA 39 H -0.88 0.67 -0.28 -0.55 8.40 7.37 1g4dA12 ALA 39 HA -2.24 -0.08 0.36 -0.75 4.34 1.63 1g4dA12 ALA 39 HB3 -0.74 0.04 0.00 -0.04 1.41 0.67 1g4dA12 ASN 40 H -0.32 0.57 -0.14 -0.55 8.53 8.10 1g4dA12 ASN 40 HA -0.12 0.05 0.55 -0.75 4.76 4.49 1g4dA12 ASN 40 HB2 -0.12 -0.05 0.06 -0.04 2.88 2.73 1g4dA12 ASN 40 HB3 -0.12 -0.02 0.15 -0.04 2.79 2.76 1g4dA12 ASN 40 HD21 -0.18 0.55 0.36 -0.04 7.03 7.72 1g4dA12 ASN 40 HD22 -0.41 -0.25 0.28 -0.04 7.74 7.31 1g4dA12 VAL 41 H -0.26 0.53 0.06 -0.55 8.24 8.02 1g4dA12 VAL 41 HA -0.11 0.01 0.41 -0.75 4.13 3.68 1g4dA12 VAL 41 HB -0.10 -0.04 0.11 -0.04 2.12 2.04 1g4dA12 VAL 41 HG13 -0.03 -0.02 -0.04 -0.04 0.97 0.85 1g4dA12 VAL 41 HG23 -0.38 0.04 0.03 -0.04 0.95 0.60 1g4dA12 GLN 42 H -0.16 0.88 -0.08 -0.55 8.47 8.57 1g4dA12 GLN 42 HA 0.08 0.04 0.62 -0.75 4.36 4.34 1g4dA12 GLN 42 HB2 0.15 0.01 0.02 -0.04 2.15 2.29 1g4dA12 GLN 42 HB3 0.39 -0.04 -0.03 -0.04 2.02 2.30 1g4dA12 GLN 42 HG2 0.09 -0.06 0.04 -0.04 2.40 2.42 1g4dA12 GLN 42 HG3 0.41 -0.11 -0.00 -0.04 2.39 2.65 1g4dA12 GLN 42 HE21 0.15 -0.03 0.01 -0.04 6.97 7.06 1g4dA12 GLN 42 HE22 0.10 -0.03 0.01 -0.04 7.69 7.72 1g4dA12 GLY 43 H -0.15 0.42 -0.06 -0.55 8.43 8.09 1g4dA12 GLY 43 HA2 0.02 0.04 0.40 -0.51 4.01 3.96 1g4dA12 GLY 43 HA3 0.07 0.05 0.66 -0.51 4.01 4.29 1g4dA12 TRP 44 H -0.00 0.17 0.20 -0.55 7.97 7.79 1g4dA12 TRP 44 HA 0.03 0.07 0.38 -0.75 4.62 4.34 1g4dA12 TRP 44 HB2 0.20 -0.01 0.01 -0.04 3.23 3.39 1g4dA12 TRP 44 HB3 0.11 -0.06 0.04 -0.04 3.23 3.27 1g4dA12 TRP 44 HD1 -0.00 0.08 -0.32 -0.04 7.22 6.94 1g4dA12 TRP 44 HE1 -0.03 0.01 -0.13 -0.04 10.20 10.01 1g4dA12 TRP 44 HE3 -0.47 0.00 -0.08 -0.04 7.59 7.00 1g4dA12 TRP 44 HZ2 -0.07 0.02 -0.06 -0.04 7.44 7.28 1g4dA12 TRP 44 HZ3 -0.42 -0.08 -0.06 -0.04 7.13 6.53 1g4dA12 TRP 44 HH2 -0.15 -0.03 -0.04 -0.04 7.19 6.93 1g4dA12 THR 45 H 0.18 0.03 0.20 -0.55 8.28 8.15 1g4dA12 THR 45 HA 0.22 0.17 0.49 -0.75 4.39 4.51 1g4dA12 THR 45 HB -0.03 -0.16 0.08 -0.04 4.32 4.17 1g4dA12 THR 45 HG23 0.35 0.01 0.03 -0.04 1.22 1.57 1g4dA12 LYS 46 H 0.31 0.19 0.15 -0.55 8.42 8.52 1g4dA12 LYS 46 HA 0.33 0.24 0.95 -0.75 4.32 5.09 1g4dA12 LYS 46 HB2 0.12 -0.04 0.03 -0.04 1.87 1.94 1g4dA12 LYS 46 HB3 -0.00 -0.02 -0.14 -0.04 1.79 1.58 1g4dA12 LYS 46 HG2 -0.20 0.05 -0.11 -0.04 1.46 1.16 1g4dA12 LYS 46 HG3 0.37 0.15 -0.67 -0.04 1.46 1.26 1g4dA12 LYS 46 HD2 0.33 -0.03 -0.13 -0.04 1.69 1.82 1g4dA12 LYS 46 HD3 0.15 0.01 -0.10 -0.04 1.68 1.69 1g4dA12 LYS 46 HE2 0.05 -0.02 -0.07 -0.04 2.99 2.91 1g4dA12 LYS 46 HE3 -0.04 0.01 -0.11 -0.04 2.99 2.82 1g4dA12 ARG 47 H 0.17 0.43 0.01 -0.55 8.46 8.51 1g4dA12 ARG 47 HA -0.38 0.15 0.84 -0.75 4.34 4.20 1g4dA12 ARG 47 HB2 -2.43 0.01 -0.11 -0.04 1.90 -0.67 1g4dA12 ARG 47 HB3 -0.60 -0.10 -0.01 -0.04 1.80 1.05 1g4dA12 ARG 47 HG2 -0.55 -0.06 -0.19 -0.04 1.67 0.83 1g4dA12 ARG 47 HG3 -0.44 0.14 -0.16 -0.04 1.67 1.17 1g4dA12 ARG 47 HD2 -0.49 0.02 -0.06 -0.04 3.22 2.65 1g4dA12 ARG 47 HD3 -0.86 0.02 -0.05 -0.04 3.22 2.30 1g4dA12 LYS 48 H -0.17 0.16 0.12 -0.55 8.42 7.99 1g4dA12 LYS 48 HA -0.09 0.05 0.66 -0.75 4.32 4.19 1g4dA12 LYS 48 HB2 -0.06 0.19 0.03 -0.04 1.87 1.99 1g4dA12 LYS 48 HB3 -0.06 -0.00 0.08 -0.04 1.79 1.77 1g4dA12 LYS 48 HG2 -0.11 -0.08 0.18 -0.04 1.46 1.41 1g4dA12 LYS 48 HG3 -0.09 -0.02 0.06 -0.04 1.46 1.36 1g4dA12 LYS 48 HD2 -0.05 0.02 0.03 -0.04 1.69 1.65 1g4dA12 LYS 48 HD3 -0.06 -0.03 0.03 -0.04 1.68 1.58 1g4dA12 LYS 48 HE2 -0.05 -0.03 -0.05 -0.04 2.99 2.82 1g4dA12 LYS 48 HE3 -0.04 0.09 -0.01 -0.04 2.99 2.98 1g4dA12 LYS 49 H -0.06 0.55 0.42 -0.55 8.42 8.77 1g4dA12 LYS 49 HA -0.07 0.05 0.63 -0.75 4.32 4.18 1g4dA12 LYS 49 HB2 -0.02 0.16 -0.09 -0.04 1.87 1.88 1g4dA12 LYS 49 HB3 -0.02 -0.14 -0.02 -0.04 1.79 1.56 1g4dA12 LYS 49 HG2 -0.06 0.04 -0.17 -0.04 1.46 1.23 1g4dA12 LYS 49 HG3 -0.01 -0.06 -0.15 -0.04 1.46 1.20 1g4dA12 LYS 49 HD2 -0.04 -0.05 0.03 -0.04 1.69 1.58 1g4dA12 LYS 49 HD3 -0.03 0.02 -0.08 -0.04 1.68 1.54 1g4dA12 LYS 49 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.87 1g4dA12 LYS 49 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1g4dA12 GLU 50 H -0.04 -0.02 0.15 -0.55 8.60 8.15 1g4dA12 GLU 50 HA -0.02 0.31 0.91 -0.75 4.29 4.73 1g4dA12 GLU 50 HB2 -0.03 -0.12 0.12 -0.04 2.09 2.02 1g4dA12 GLU 50 HB3 -0.03 0.04 0.02 -0.04 1.99 1.99 1g4dA12 GLU 50 HG2 -0.04 0.21 -0.45 -0.04 2.34 2.02 1g4dA12 GLU 50 HG3 -0.05 -0.05 -0.18 -0.04 2.34 2.02 1g4dA12 GLY 51 H -0.02 0.09 0.17 -0.55 8.43 8.12 1g4dA12 GLY 51 HA2 -0.01 0.07 0.31 -0.51 4.01 3.87 1g4dA12 GLY 51 HA3 -0.01 0.00 0.34 -0.51 4.01 3.83 1g4dA12 VAL 52 H -0.01 -0.14 -1.17 -0.55 8.24 6.37 1g4dA12 VAL 52 HA 0.01 0.05 0.67 -0.75 4.13 4.10 1g4dA12 VAL 52 HB 0.00 0.03 -0.02 -0.04 2.12 2.09 1g4dA12 VAL 52 HG13 0.02 0.02 -0.06 -0.04 0.97 0.91 1g4dA12 VAL 52 HG23 0.01 -0.03 -0.10 -0.04 0.95 0.79 1g4dA12 LYS 53 H 0.01 0.07 0.16 -0.55 8.42 8.10 1g4dA12 LYS 53 HA 0.00 0.12 0.32 -0.75 4.32 4.01 1g4dA12 LYS 53 HB2 0.01 -0.02 0.06 -0.04 1.87 1.88 1g4dA12 LYS 53 HB3 0.01 -0.08 0.17 -0.04 1.79 1.84 1g4dA12 LYS 53 HG2 0.00 0.05 0.08 -0.04 1.46 1.55 1g4dA12 LYS 53 HG3 0.01 0.01 0.13 -0.04 1.46 1.57 1g4dA12 LYS 53 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 1g4dA12 LYS 53 HD3 0.01 -0.01 0.05 -0.04 1.68 1.69 1g4dA12 LYS 53 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 1g4dA12 LYS 53 HE3 0.00 0.01 0.03 -0.04 2.99 3.00 1g4dA12 GLY 54 H 0.00 0.15 0.12 -0.55 8.43 8.16 1g4dA12 GLY 54 HA2 0.00 0.05 0.42 -0.51 4.01 3.98 1g4dA12 GLY 54 HA3 0.01 0.03 0.37 -0.51 4.01 3.91 1g4dA12 GLY 55 H 0.00 0.95 -0.79 -0.55 8.43 8.05 1g4dA12 GLY 55 HA2 -0.01 0.17 0.38 -0.51 4.01 4.04 1g4dA12 GLY 55 HA3 -0.01 0.05 0.43 -0.51 4.01 3.98 1g4dA12 LYS 56 H 0.00 0.17 -1.16 -0.55 8.42 6.88 1g4dA12 LYS 56 HA -0.01 0.09 0.35 -0.75 4.32 4.00 1g4dA12 LYS 56 HB2 0.01 -0.07 -0.08 -0.04 1.87 1.69 1g4dA12 LYS 56 HB3 -0.01 -0.01 0.06 -0.04 1.79 1.79 1g4dA12 LYS 56 HG2 -0.01 0.05 0.03 -0.04 1.46 1.49 1g4dA12 LYS 56 HG3 0.00 0.05 0.05 -0.04 1.46 1.52 1g4dA12 LYS 56 HD2 -0.01 -0.05 0.00 -0.04 1.69 1.59 1g4dA12 LYS 56 HD3 -0.02 0.01 0.02 -0.04 1.68 1.64 1g4dA12 LYS 56 HE2 -0.00 -0.05 0.03 -0.04 2.99 2.93 1g4dA12 LYS 56 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1g4dA12 ALA 57 H 0.01 0.02 -0.65 -0.55 8.40 7.23 1g4dA12 ALA 57 HA 0.04 -0.08 0.31 -0.75 4.34 3.86 1g4dA12 ALA 57 HB3 0.01 0.00 -0.03 -0.04 1.41 1.36 1g4dA12 VAL 58 H 0.02 0.12 0.25 -0.55 8.24 8.08 1g4dA12 VAL 58 HA -0.08 0.00 0.98 -0.75 4.13 4.28 1g4dA12 VAL 58 HB -0.14 0.03 -0.08 -0.04 2.12 1.89 1g4dA12 VAL 58 HG13 -0.03 0.03 -0.25 -0.04 0.97 0.67 1g4dA12 VAL 58 HG23 -0.05 -0.03 0.08 -0.04 0.95 0.91 1g4dA12 GLU 59 H -0.10 0.63 0.27 -0.55 8.60 8.86 1g4dA12 GLU 59 HA -0.03 0.13 0.76 -0.75 4.29 4.40 1g4dA12 GLU 59 HB2 0.08 0.05 0.04 -0.04 2.09 2.23 1g4dA12 GLU 59 HB3 0.27 -0.13 0.08 -0.04 1.99 2.16 1g4dA12 GLU 59 HG2 0.12 -0.10 -0.61 -0.04 2.34 1.70 1g4dA12 GLU 59 HG3 0.03 -0.07 -0.22 -0.04 2.34 2.04 1g4dA12 TYR 60 H 0.36 0.35 0.34 -0.55 8.29 8.80 1g4dA12 TYR 60 HA 0.40 0.40 0.98 -0.75 4.56 5.58 1g4dA12 TYR 60 HB2 0.29 -0.09 -0.04 -0.04 3.06 3.18 1g4dA12 TYR 60 HB3 0.48 0.08 0.02 -0.04 2.98 3.52 1g4dA12 TYR 60 HD2 0.31 0.07 -0.09 -0.04 7.15 7.40 1g4dA12 TYR 60 HE2 0.10 -0.05 -0.03 -0.04 6.85 6.82 1g4dA12 ASP 61 H 0.05 0.43 0.08 -0.55 8.40 8.41 1g4dA12 ASP 61 HA -0.90 0.32 0.80 -0.75 4.63 4.10 1g4dA12 ASP 61 HB2 -1.81 0.04 0.04 -0.04 2.71 0.94 1g4dA12 ASP 61 HB3 -0.47 -0.04 0.18 -0.04 2.70 2.33 1g4dA12 VAL 62 H -0.31 0.29 0.08 -0.55 8.24 7.74 1g4dA12 VAL 62 HA -0.31 0.09 0.35 -0.75 4.13 3.51 1g4dA12 VAL 62 HB -0.17 -0.01 -0.01 -0.04 2.12 1.89 1g4dA12 VAL 62 HG13 -0.15 0.01 -0.07 -0.04 0.97 0.73 1g4dA12 VAL 62 HG23 -0.09 0.02 -0.10 -0.04 0.95 0.74 1g4dA12 MET 63 H -0.34 0.07 -0.28 -0.55 8.47 7.37 1g4dA12 MET 63 HA -0.17 0.11 0.40 -0.75 4.52 4.11 1g4dA12 MET 63 HB2 -0.28 -0.06 0.07 -0.04 2.15 1.85 1g4dA12 MET 63 HB3 -0.15 0.10 0.13 -0.04 2.03 2.06 1g4dA12 MET 63 HG2 -0.18 -0.12 -0.00 -0.04 2.63 2.29 1g4dA12 MET 63 HG3 -0.14 0.04 0.06 -0.04 2.56 2.48 1g4dA12 MET 63 HE3 -0.07 -0.01 -0.08 -0.04 2.10 1.90 1g4dA12 SER 64 H -0.29 0.24 -0.95 -0.55 8.46 6.91 1g4dA12 SER 64 HA -0.13 0.17 0.75 -0.75 4.49 4.53 1g4dA12 SER 64 HB2 -0.04 0.05 0.14 -0.04 3.95 4.06 1g4dA12 SER 64 HB3 -0.15 -0.11 0.06 -0.04 3.93 3.68 1g4dA12 MET 65 H -0.34 0.20 -0.14 -0.55 8.47 7.64 1g4dA12 MET 65 HA -0.63 0.04 0.38 -0.75 4.52 3.56 1g4dA12 MET 65 HB2 -0.32 0.19 0.10 -0.04 2.15 2.07 1g4dA12 MET 65 HB3 -0.34 -0.05 -0.11 -0.04 2.03 1.49 1g4dA12 MET 65 HG2 -0.53 -0.07 -0.03 -0.04 2.63 1.97 1g4dA12 MET 65 HG3 -1.05 0.00 -0.04 -0.04 2.56 1.43 1g4dA12 MET 65 HE3 -0.85 -0.03 -0.24 -0.04 2.10 0.93 1g4dA12 PRO 66 HA -0.05 0.10 0.33 -0.51 4.44 4.31 1g4dA12 PRO 66 HB2 -0.05 -0.24 0.04 -0.04 2.28 1.99 1g4dA12 PRO 66 HB3 -0.01 0.06 0.11 -0.04 2.02 2.14 1g4dA12 PRO 66 HG2 0.01 0.05 0.07 -0.04 2.03 2.13 1g4dA12 PRO 66 HG3 0.03 0.12 0.10 -0.04 2.03 2.24 1g4dA12 PRO 66 HD2 -0.20 0.05 0.16 -0.04 3.68 3.65 1g4dA12 PRO 66 HD3 -0.11 0.23 0.18 -0.04 3.65 3.92 1g4dA12 THR 67 H -0.04 0.17 0.16 -0.55 8.28 8.02 1g4dA12 THR 67 HA -0.06 0.14 0.38 -0.75 4.39 4.09 1g4dA12 THR 67 HB -0.03 -0.10 0.14 -0.04 4.32 4.30 1g4dA12 THR 67 HG23 -0.03 0.01 -0.03 -0.04 1.22 1.13 1g4dA12 LYS 68 H -0.03 0.10 -0.14 -0.55 8.42 7.79 1g4dA12 LYS 68 HA -0.03 0.05 0.35 -0.75 4.32 3.94 1g4dA12 LYS 68 HB2 -0.02 -0.02 0.02 -0.04 1.87 1.80 1g4dA12 LYS 68 HB3 -0.02 0.05 -0.01 -0.04 1.79 1.76 1g4dA12 LYS 68 HG2 -0.02 0.04 0.03 -0.04 1.46 1.47 1g4dA12 LYS 68 HG3 -0.02 -0.08 0.07 -0.04 1.46 1.39 1g4dA12 LYS 68 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 1g4dA12 LYS 68 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.64 1g4dA12 LYS 68 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 1g4dA12 LYS 68 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1g4dA12 GLU 69 H -0.06 0.03 -0.41 -0.55 8.60 7.62 1g4dA12 GLU 69 HA -0.06 0.04 0.34 -0.75 4.29 3.85 1g4dA12 GLU 69 HB2 -0.12 0.10 -0.02 -0.04 2.09 2.01 1g4dA12 GLU 69 HB3 -0.16 -0.02 -0.08 -0.04 1.99 1.69 1g4dA12 GLU 69 HG2 -0.04 0.03 -0.01 -0.04 2.34 2.28 1g4dA12 GLU 69 HG3 -0.05 0.07 -0.04 -0.04 2.34 2.28 1g4dA12 ARG 70 H -0.09 0.71 -0.35 -0.55 8.46 8.18 1g4dA12 ARG 70 HA -0.12 -0.02 0.36 -0.75 4.34 3.80 1g4dA12 ARG 70 HB2 -0.07 0.13 0.19 -0.04 1.90 2.10 1g4dA12 ARG 70 HB3 -0.09 -0.11 -0.02 -0.04 1.80 1.55 1g4dA12 ARG 70 HG2 -0.16 0.04 -0.01 -0.04 1.67 1.50 1g4dA12 ARG 70 HG3 -0.11 0.18 -0.23 -0.04 1.67 1.46 1g4dA12 ARG 70 HD2 -0.11 -0.14 -0.03 -0.04 3.22 2.90 1g4dA12 ARG 70 HD3 -0.12 0.14 -0.10 -0.04 3.22 3.10 1g4dA12 GLU 71 H -0.05 0.44 -0.07 -0.55 8.60 8.37 1g4dA12 GLU 71 HA -0.03 -0.03 0.36 -0.75 4.29 3.84 1g4dA12 GLU 71 HB2 -0.03 0.11 0.09 -0.04 2.09 2.22 1g4dA12 GLU 71 HB3 -0.02 -0.02 0.02 -0.04 1.99 1.93 1g4dA12 GLU 71 HG2 -0.04 0.05 0.07 -0.04 2.34 2.38 1g4dA12 GLU 71 HG3 -0.03 -0.00 0.01 -0.04 2.34 2.28 1g4dA12 GLN 72 H -0.04 0.41 -0.40 -0.55 8.47 7.89 1g4dA12 GLN 72 HA -0.01 0.01 0.41 -0.75 4.36 4.02 1g4dA12 GLN 72 HB2 -0.03 0.01 0.04 -0.04 2.15 2.13 1g4dA12 GLN 72 HB3 -0.04 0.11 0.14 -0.04 2.02 2.18 1g4dA12 GLN 72 HG2 -0.03 0.03 -0.42 -0.04 2.40 1.95 1g4dA12 GLN 72 HG3 -0.02 -0.06 -0.11 -0.04 2.39 2.16 1g4dA12 GLN 72 HE21 0.01 -0.02 0.11 -0.04 6.97 7.03 1g4dA12 GLN 72 HE22 0.00 0.00 -0.00 -0.04 7.69 7.65 1g4dA12 VAL 73 H -0.05 1.06 0.06 -0.55 8.24 8.75 1g4dA12 VAL 73 HA 0.03 0.04 0.54 -0.75 4.13 3.99 1g4dA12 VAL 73 HB -0.09 0.04 0.18 -0.04 2.12 2.21 1g4dA12 VAL 73 HG13 -0.03 -0.03 -0.11 -0.04 0.97 0.76 1g4dA12 VAL 73 HG23 -0.12 0.02 0.01 -0.04 0.95 0.81 1g4dA12 ILE 74 H -0.04 1.13 0.18 -0.55 8.25 8.97 1g4dA12 ILE 74 HA -0.02 -0.04 0.38 -0.75 4.18 3.74 1g4dA12 ILE 74 HB -0.03 0.14 0.07 -0.04 1.89 2.03 1g4dA12 ILE 74 HG12 -0.05 -0.08 0.02 -0.04 1.49 1.35 1g4dA12 ILE 74 HG13 -0.06 0.01 0.05 -0.04 1.21 1.17 1g4dA12 ILE 74 HG23 -0.03 -0.05 -0.02 -0.04 0.93 0.79 1g4dA12 ILE 74 HD13 -0.06 -0.02 -0.17 -0.04 0.88 0.59 1g4dA12 ALA 75 H -0.00 0.43 -0.71 -0.55 8.40 7.57 1g4dA12 ALA 75 HA -0.01 -0.01 0.53 -0.75 4.34 4.10 1g4dA12 ALA 75 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 1g4dA12 HIS 76 H 0.09 0.46 -0.01 -0.55 8.41 8.41 1g4dA12 HIS 76 HA -0.01 0.01 0.44 -0.75 4.63 4.32 1g4dA12 HIS 76 HB2 -0.01 -0.12 0.26 -0.04 3.26 3.35 1g4dA12 HIS 76 HB3 -0.02 0.02 0.29 -0.04 3.20 3.45 1g4dA12 HIS 76 HD2 -0.00 -0.04 -0.14 -0.04 6.97 6.74 1g4dA12 HIS 76 HE1 0.00 -0.06 -0.01 -0.04 7.75 7.64 1g4dA12 LEU 77 H 0.03 0.72 -0.23 -0.55 8.37 8.35 1g4dA12 LEU 77 HA -0.13 0.02 0.45 -0.75 4.35 3.94 1g4dA12 LEU 77 HB2 -0.01 -0.03 0.11 -0.04 1.64 1.67 1g4dA12 LEU 77 HB3 -0.02 -0.05 -0.04 -0.04 1.64 1.49 1g4dA12 LEU 77 HG 0.07 0.08 -0.07 -0.04 1.64 1.68 1g4dA12 LEU 77 HD13 0.00 -0.05 -0.13 -0.04 0.93 0.72 1g4dA12 LEU 77 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 1g4dA12 GLY 78 H -0.03 0.36 -0.28 -0.55 8.43 7.93 1g4dA12 GLY 78 HA2 -0.03 -0.03 0.31 -0.51 4.01 3.75 1g4dA12 GLY 78 HA3 -0.04 0.07 0.55 -0.51 4.01 4.08 1g4dA12 LEU 79 H -0.02 0.35 0.07 -0.55 8.37 8.21 1g4dA12 LEU 79 HA -0.01 0.19 0.70 -0.75 4.35 4.47 1g4dA12 LEU 79 HB2 -0.02 -0.22 0.21 -0.04 1.64 1.57 1g4dA12 LEU 79 HB3 -0.01 0.07 0.05 -0.04 1.64 1.70 1g4dA12 LEU 79 HG -0.02 0.04 -0.34 -0.04 1.64 1.28 1g4dA12 LEU 79 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 1g4dA12 LEU 79 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.81 1g4dA12 SER 80 H -0.02 -0.02 0.08 -0.55 8.46 7.96 1g4dA12 SER 80 HA -0.02 -0.03 0.26 -0.75 4.49 3.95 1g4dA12 SER 80 HB2 -0.02 -0.10 0.09 -0.04 3.95 3.88 1g4dA12 SER 80 HB3 -0.02 -0.01 -0.25 -0.04 3.93 3.61 1g4dA12 THR 81 H -0.01 0.02 0.05 -0.55 8.28 7.80 1g4dA12 THR 81 HA -0.01 0.24 0.48 -0.75 4.39 4.35 1g4dA12 THR 81 HB -0.01 -0.04 -0.02 -0.04 4.32 4.21 1g4dA12 THR 81 HG23 -0.01 0.00 0.02 -0.04 1.22 1.20