============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 38 1.000 10.859 3.067 5.734 -99.200 -91.000 TYR 47 0.840 -3.942 -2.496 -2.714 -99.200 -91.000 HIS 48 0.900 -7.205 -4.146 -6.003 -99.200 -91.000 TYR 65 0.840 4.755 7.962 4.409 -99.200 -91.000 HIS 66 0.900 0.628 11.705 -1.349 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gcfA3 MET 1 HA 0.02 0.10 0.17 -0.75 4.52 4.07 2gcfA3 MET 1 HB2 0.00 -0.06 -0.02 -0.04 2.15 2.03 2gcfA3 MET 1 HB3 0.01 0.12 -0.14 -0.04 2.03 1.98 2gcfA3 MET 1 HG2 0.01 -0.01 0.06 -0.04 2.63 2.65 2gcfA3 MET 1 HG3 0.01 -0.02 0.04 -0.04 2.56 2.54 2gcfA3 MET 1 HE3 0.01 -0.01 0.04 -0.04 2.10 2.11 2gcfA3 ALA 2 H 0.03 0.03 0.10 -0.55 8.40 8.02 2gcfA3 ALA 2 HA 0.10 0.27 0.82 -0.75 4.34 4.78 2gcfA3 ALA 2 HB3 0.04 -0.02 0.13 -0.04 1.41 1.53 2gcfA3 GLN 3 H 0.15 0.16 0.08 -0.55 8.47 8.32 2gcfA3 GLN 3 HA 0.04 0.03 0.65 -0.75 4.36 4.32 2gcfA3 GLN 3 HB2 -0.04 -0.02 -0.06 -0.04 2.15 1.98 2gcfA3 GLN 3 HB3 -0.01 0.14 -0.44 -0.04 2.02 1.67 2gcfA3 GLN 3 HG2 0.01 0.05 -0.03 -0.04 2.40 2.39 2gcfA3 GLN 3 HG3 -0.31 -0.10 -0.07 -0.04 2.39 1.87 2gcfA3 GLN 3 HE21 -0.49 -0.13 -0.07 -0.04 6.97 6.24 2gcfA3 GLN 3 HE22 -0.14 -0.01 -0.05 -0.04 7.69 7.46 2gcfA3 THR 4 H 0.05 0.15 0.13 -0.55 8.28 8.07 2gcfA3 THR 4 HA 0.17 0.27 0.90 -0.75 4.39 4.97 2gcfA3 THR 4 HB 0.06 -0.02 -0.14 -0.04 4.32 4.19 2gcfA3 THR 4 HG23 0.04 -0.00 -0.07 -0.04 1.22 1.14 2gcfA3 ILE 5 H 0.16 0.66 0.32 -0.55 8.25 8.84 2gcfA3 ILE 5 HA 0.07 0.12 0.81 -0.75 4.18 4.43 2gcfA3 ILE 5 HB 0.25 0.01 0.13 -0.04 1.89 2.24 2gcfA3 ILE 5 HG12 0.12 -0.02 -0.05 -0.04 1.49 1.50 2gcfA3 ILE 5 HG13 0.06 0.04 -0.04 -0.04 1.21 1.23 2gcfA3 ILE 5 HG23 0.09 -0.01 -0.17 -0.04 0.93 0.79 2gcfA3 ILE 5 HD13 0.16 0.01 -0.23 -0.04 0.88 0.77 2gcfA3 ASN 6 H 0.04 0.23 0.12 -0.55 8.53 8.38 2gcfA3 ASN 6 HA 0.03 0.29 1.00 -0.75 4.76 5.33 2gcfA3 ASN 6 HB2 0.02 0.04 0.06 -0.04 2.88 2.95 2gcfA3 ASN 6 HB3 0.02 -0.02 0.09 -0.04 2.79 2.84 2gcfA3 ASN 6 HD21 0.02 -0.00 0.22 -0.04 7.03 7.23 2gcfA3 ASN 6 HD22 0.02 0.03 0.08 -0.04 7.74 7.82 2gcfA3 LEU 7 H 0.02 0.69 0.37 -0.55 8.37 8.91 2gcfA3 LEU 7 HA 0.02 0.04 0.82 -0.75 4.35 4.48 2gcfA3 LEU 7 HB2 0.04 0.13 0.10 -0.04 1.64 1.87 2gcfA3 LEU 7 HB3 0.05 -0.03 -0.44 -0.04 1.64 1.17 2gcfA3 LEU 7 HG 0.05 0.20 -0.13 -0.04 1.64 1.71 2gcfA3 LEU 7 HD13 0.08 -0.02 -0.16 -0.04 0.93 0.79 2gcfA3 LEU 7 HD23 0.06 -0.00 -0.15 -0.04 0.89 0.76 2gcfA3 GLN 8 H 0.02 0.64 0.36 -0.55 8.47 8.95 2gcfA3 GLN 8 HA 0.01 0.20 0.88 -0.75 4.36 4.69 2gcfA3 GLN 8 HB2 0.01 0.01 0.04 -0.04 2.15 2.16 2gcfA3 GLN 8 HB3 0.00 -0.03 -0.04 -0.04 2.02 1.92 2gcfA3 GLN 8 HG2 -0.02 0.03 -0.11 -0.04 2.40 2.26 2gcfA3 GLN 8 HG3 -0.00 -0.00 -0.11 -0.04 2.39 2.23 2gcfA3 GLN 8 HE21 -0.03 -0.02 -0.08 -0.04 6.97 6.80 2gcfA3 GLN 8 HE22 -0.02 0.00 -0.05 -0.04 7.69 7.58 2gcfA3 LEU 9 H -0.00 0.57 0.23 -0.55 8.37 8.62 2gcfA3 LEU 9 HA 0.04 0.20 0.93 -0.75 4.35 4.78 2gcfA3 LEU 9 HB2 0.04 -0.03 -0.28 -0.04 1.64 1.32 2gcfA3 LEU 9 HB3 0.02 0.02 0.09 -0.04 1.64 1.73 2gcfA3 LEU 9 HG 0.08 0.05 -0.12 -0.04 1.64 1.61 2gcfA3 LEU 9 HD13 0.08 -0.01 -0.14 -0.04 0.93 0.82 2gcfA3 LEU 9 HD23 0.14 -0.01 -0.17 -0.04 0.89 0.81 2gcfA3 GLU 10 H 0.05 0.64 0.30 -0.55 8.60 9.05 2gcfA3 GLU 10 HA -0.03 0.07 0.42 -0.75 4.29 3.99 2gcfA3 GLU 10 HB2 0.08 0.07 0.03 -0.04 2.09 2.23 2gcfA3 GLU 10 HB3 0.05 0.04 -0.02 -0.04 1.99 2.02 2gcfA3 GLU 10 HG2 -0.00 0.01 -0.03 -0.04 2.34 2.28 2gcfA3 GLU 10 HG3 0.01 -0.05 -0.17 -0.04 2.34 2.09 2gcfA3 GLY 11 H -0.04 0.16 0.18 -0.55 8.43 8.19 2gcfA3 GLY 11 HA2 -0.00 0.04 0.36 -0.51 4.01 3.89 2gcfA3 GLY 11 HA3 0.11 0.19 0.65 -0.51 4.01 4.45 2gcfA3 MET 12 H -0.32 0.04 -0.36 -0.55 8.47 7.28 2gcfA3 MET 12 HA -2.28 0.02 0.30 -0.75 4.52 1.81 2gcfA3 MET 12 HB2 -0.19 -0.13 0.03 -0.04 2.15 1.82 2gcfA3 MET 12 HB3 -0.39 0.12 -0.01 -0.04 2.03 1.71 2gcfA3 MET 12 HG2 -0.15 0.10 0.08 -0.04 2.63 2.62 2gcfA3 MET 12 HG3 -0.20 -0.08 0.09 -0.04 2.56 2.32 2gcfA3 MET 12 HE3 -0.19 0.00 -0.07 -0.04 2.10 1.80 2gcfA3 ARG 13 H -0.11 -0.08 0.19 -0.55 8.46 7.91 2gcfA3 ARG 13 HA 0.05 0.11 0.54 -0.75 4.34 4.29 2gcfA3 ARG 13 HB2 0.03 0.20 -0.39 -0.04 1.90 1.70 2gcfA3 ARG 13 HB3 0.13 -0.03 -0.05 -0.04 1.80 1.81 2gcfA3 ARG 13 HG2 0.05 -0.01 0.01 -0.04 1.67 1.69 2gcfA3 ARG 13 HG3 0.06 -0.07 0.13 -0.04 1.67 1.75 2gcfA3 ARG 13 HD2 -0.03 0.02 0.20 -0.04 3.22 3.37 2gcfA3 ARG 13 HD3 -0.01 0.08 0.02 -0.04 3.22 3.27 2gcfA3 CYS 14 H 0.33 0.03 0.22 -0.55 8.50 8.52 2gcfA3 CYS 14 HA 0.14 0.23 0.92 -0.75 4.58 5.11 2gcfA3 CYS 14 HB2 0.10 0.15 -0.14 -0.04 2.97 3.05 2gcfA3 CYS 14 HB3 0.09 -0.07 0.11 -0.04 2.97 3.06 2gcfA3 ALA 15 H -0.12 0.29 0.11 -0.55 8.40 8.14 2gcfA3 ALA 15 HA -0.97 0.01 0.44 -0.75 4.34 3.06 2gcfA3 ALA 15 HB3 -0.20 0.05 0.18 -0.04 1.41 1.40 2gcfA3 ALA 16 H -0.21 0.43 0.03 -0.55 8.40 8.10 2gcfA3 ALA 16 HA -0.10 0.11 0.45 -0.75 4.34 4.04 2gcfA3 ALA 16 HB3 -0.06 0.05 -0.03 -0.04 1.41 1.34 2gcfA3 CYS 17 H -0.05 0.16 0.11 -0.55 8.50 8.17 2gcfA3 CYS 17 HA -0.10 0.16 0.46 -0.75 4.58 4.35 2gcfA3 CYS 17 HB2 0.13 -0.05 0.23 -0.04 2.97 3.23 2gcfA3 CYS 17 HB3 -0.34 0.13 0.13 -0.04 2.97 2.85 2gcfA3 ALA 18 H -0.08 0.11 -0.06 -0.55 8.40 7.83 2gcfA3 ALA 18 HA 0.15 0.15 0.39 -0.75 4.34 4.28 2gcfA3 ALA 18 HB3 -0.04 0.00 0.06 -0.04 1.41 1.39 2gcfA3 SER 19 H -0.09 0.13 -0.06 -0.55 8.46 7.89 2gcfA3 SER 19 HA -0.03 -0.02 0.38 -0.75 4.49 4.07 2gcfA3 SER 19 HB2 -0.06 0.09 0.05 -0.04 3.95 3.99 2gcfA3 SER 19 HB3 -0.04 0.04 0.11 -0.04 3.93 4.00 2gcfA3 SER 20 H -0.05 0.22 -0.65 -0.55 8.46 7.43 2gcfA3 SER 20 HA -0.04 0.04 0.53 -0.75 4.49 4.26 2gcfA3 SER 20 HB2 -0.07 0.16 0.04 -0.04 3.95 4.03 2gcfA3 SER 20 HB3 -0.06 0.00 0.02 -0.04 3.93 3.86 2gcfA3 ILE 21 H -0.03 0.45 -0.30 -0.55 8.25 7.82 2gcfA3 ILE 21 HA -0.02 0.19 0.63 -0.75 4.18 4.23 2gcfA3 ILE 21 HB 0.01 -0.01 0.18 -0.04 1.89 2.02 2gcfA3 ILE 21 HG12 -0.03 0.21 0.12 -0.04 1.49 1.75 2gcfA3 ILE 21 HG13 -0.02 0.19 0.17 -0.04 1.21 1.50 2gcfA3 ILE 21 HG23 0.01 -0.03 -0.28 -0.04 0.93 0.58 2gcfA3 ILE 21 HD13 0.12 -0.06 0.01 -0.04 0.88 0.91 2gcfA3 GLU 22 H -0.02 0.20 -0.00 -0.55 8.60 8.23 2gcfA3 GLU 22 HA -0.06 0.02 0.23 -0.75 4.29 3.73 2gcfA3 GLU 22 HB2 -0.03 0.09 0.19 -0.04 2.09 2.29 2gcfA3 GLU 22 HB3 -0.04 0.06 0.04 -0.04 1.99 2.01 2gcfA3 GLU 22 HG2 -0.05 -0.02 -0.08 -0.04 2.34 2.15 2gcfA3 GLU 22 HG3 -0.02 0.05 0.02 -0.04 2.34 2.35 2gcfA3 ARG 23 H -0.03 0.62 -0.09 -0.55 8.46 8.41 2gcfA3 ARG 23 HA -0.02 0.03 0.37 -0.75 4.34 3.97 2gcfA3 ARG 23 HB2 -0.02 0.00 0.09 -0.04 1.90 1.92 2gcfA3 ARG 23 HB3 -0.03 0.06 -0.02 -0.04 1.80 1.78 2gcfA3 ARG 23 HG2 -0.02 0.02 0.02 -0.04 1.67 1.66 2gcfA3 ARG 23 HG3 -0.02 -0.02 0.05 -0.04 1.67 1.65 2gcfA3 ARG 23 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.12 2gcfA3 ARG 23 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.13 2gcfA3 ALA 24 H -0.02 0.28 -0.70 -0.55 8.40 7.41 2gcfA3 ALA 24 HA -0.01 0.08 0.74 -0.75 4.34 4.39 2gcfA3 ALA 24 HB3 -0.01 0.03 0.15 -0.04 1.41 1.53 2gcfA3 ILE 25 H -0.01 0.53 -0.02 -0.55 8.25 8.20 2gcfA3 ILE 25 HA 0.04 0.01 0.43 -0.75 4.18 3.92 2gcfA3 ILE 25 HB -0.05 0.08 0.09 -0.04 1.89 1.98 2gcfA3 ILE 25 HG12 0.16 -0.02 -0.06 -0.04 1.49 1.54 2gcfA3 ILE 25 HG13 0.02 0.13 -0.05 -0.04 1.21 1.27 2gcfA3 ILE 25 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.79 2gcfA3 ILE 25 HD13 -0.19 -0.03 -0.15 -0.04 0.88 0.46 2gcfA3 ALA 26 H -0.02 0.51 -0.11 -0.55 8.40 8.24 2gcfA3 ALA 26 HA -0.01 0.02 0.27 -0.75 4.34 3.86 2gcfA3 ALA 26 HB3 -0.01 0.05 0.04 -0.04 1.41 1.44 2gcfA3 LYS 27 H 0.00 0.26 -0.77 -0.55 8.42 7.35 2gcfA3 LYS 27 HA -0.00 0.10 0.71 -0.75 4.32 4.37 2gcfA3 LYS 27 HB2 -0.00 0.10 -0.00 -0.04 1.87 1.92 2gcfA3 LYS 27 HB3 -0.00 -0.08 0.09 -0.04 1.79 1.76 2gcfA3 LYS 27 HG2 -0.01 -0.07 0.01 -0.04 1.46 1.35 2gcfA3 LYS 27 HG3 -0.00 0.00 -0.10 -0.04 1.46 1.31 2gcfA3 LYS 27 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.61 2gcfA3 LYS 27 HD3 -0.01 0.05 -0.10 -0.04 1.68 1.59 2gcfA3 LYS 27 HE2 -0.01 -0.10 0.02 -0.04 2.99 2.87 2gcfA3 LYS 27 HE3 -0.01 -0.01 0.11 -0.04 2.99 3.04 2gcfA3 VAL 28 H 0.01 0.75 0.01 -0.55 8.24 8.47 2gcfA3 VAL 28 HA -0.00 0.08 0.67 -0.75 4.13 4.13 2gcfA3 VAL 28 HB 0.03 0.07 0.12 -0.04 2.12 2.30 2gcfA3 VAL 28 HG13 -0.04 -0.05 -0.11 -0.04 0.97 0.73 2gcfA3 VAL 28 HG23 0.02 -0.00 0.03 -0.04 0.95 0.95 2gcfA3 PRO 29 HA 0.01 0.16 0.08 -0.51 4.44 4.17 2gcfA3 PRO 29 HB2 0.01 0.02 -0.02 -0.04 2.28 2.24 2gcfA3 PRO 29 HB3 0.01 0.07 0.08 -0.04 2.02 2.13 2gcfA3 PRO 29 HG2 0.01 -0.11 0.06 -0.04 2.03 1.95 2gcfA3 PRO 29 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 2gcfA3 PRO 29 HD2 -0.00 0.04 0.20 -0.04 3.68 3.87 2gcfA3 PRO 29 HD3 0.00 0.26 0.24 -0.04 3.65 4.10 2gcfA3 GLY 30 H 0.01 0.05 -0.43 -0.55 8.43 7.51 2gcfA3 GLY 30 HA2 0.03 0.16 0.10 -0.51 4.01 3.79 2gcfA3 GLY 30 HA3 0.04 -0.20 -0.35 -0.51 4.01 2.98 2gcfA3 VAL 31 H 0.02 0.51 -0.62 -0.55 8.24 7.59 2gcfA3 VAL 31 HA 0.03 0.10 0.69 -0.75 4.13 4.19 2gcfA3 VAL 31 HB 0.02 0.04 -0.01 -0.04 2.12 2.13 2gcfA3 VAL 31 HG13 0.00 0.00 -0.01 -0.04 0.97 0.92 2gcfA3 VAL 31 HG23 -0.03 -0.04 -0.27 -0.04 0.95 0.57 2gcfA3 GLN 32 H 0.03 0.66 0.43 -0.55 8.47 9.04 2gcfA3 GLN 32 HA 0.01 0.14 0.71 -0.75 4.36 4.47 2gcfA3 GLN 32 HB2 0.02 -0.05 0.12 -0.04 2.15 2.20 2gcfA3 GLN 32 HB3 0.03 0.04 0.04 -0.04 2.02 2.09 2gcfA3 GLN 32 HG2 0.05 -0.06 0.03 -0.04 2.40 2.38 2gcfA3 GLN 32 HG3 0.04 0.11 0.18 -0.04 2.39 2.68 2gcfA3 GLN 32 HE21 0.01 0.07 -0.31 -0.04 6.97 6.70 2gcfA3 GLN 32 HE22 0.01 -0.05 -0.13 -0.04 7.69 7.48 2gcfA3 SER 33 H -0.01 0.28 0.09 -0.55 8.46 8.27 2gcfA3 SER 33 HA -0.02 0.06 0.12 -0.75 4.49 3.90 2gcfA3 SER 33 HB2 -0.01 -0.08 -0.09 -0.04 3.95 3.73 2gcfA3 SER 33 HB3 -0.02 -0.03 -0.08 -0.04 3.93 3.77 2gcfA3 CYS 34 H -0.04 0.27 0.11 -0.55 8.50 8.29 2gcfA3 CYS 34 HA -0.12 0.18 0.78 -0.75 4.58 4.67 2gcfA3 CYS 34 HB2 -0.06 0.01 0.11 -0.04 2.97 2.99 2gcfA3 CYS 34 HB3 -0.09 -0.08 -0.00 -0.04 2.97 2.76 2gcfA3 GLN 35 H -0.06 0.64 0.22 -0.55 8.47 8.72 2gcfA3 GLN 35 HA -0.02 0.06 0.45 -0.75 4.36 4.09 2gcfA3 GLN 35 HB2 -0.02 0.00 0.07 -0.04 2.15 2.16 2gcfA3 GLN 35 HB3 -0.00 -0.00 -0.08 -0.04 2.02 1.90 2gcfA3 GLN 35 HG2 -0.00 -0.02 0.00 -0.04 2.40 2.33 2gcfA3 GLN 35 HG3 -0.01 0.11 0.21 -0.04 2.39 2.65 2gcfA3 GLN 35 HE21 -0.02 0.43 -0.16 -0.04 6.97 7.18 2gcfA3 GLN 35 HE22 -0.01 -0.01 -0.10 -0.04 7.69 7.53 2gcfA3 VAL 36 H 0.00 0.15 0.09 -0.55 8.24 7.93 2gcfA3 VAL 36 HA 0.02 0.25 0.93 -0.75 4.13 4.58 2gcfA3 VAL 36 HB 0.08 0.13 -0.00 -0.04 2.12 2.29 2gcfA3 VAL 36 HG13 0.02 0.00 -0.08 -0.04 0.97 0.88 2gcfA3 VAL 36 HG23 0.08 -0.05 -0.15 -0.04 0.95 0.80 2gcfA3 ASN 37 H 0.03 0.77 0.09 -0.55 8.53 8.88 2gcfA3 ASN 37 HA 0.05 0.19 0.85 -0.75 4.76 5.10 2gcfA3 ASN 37 HB2 0.01 0.10 -0.08 -0.04 2.88 2.87 2gcfA3 ASN 37 HB3 0.00 -0.09 0.09 -0.04 2.79 2.75 2gcfA3 ASN 37 HD21 0.01 0.06 -0.06 -0.04 7.03 7.01 2gcfA3 ASN 37 HD22 0.01 0.04 -0.05 -0.04 7.74 7.69 2gcfA3 PHE 38 H 0.18 0.30 -0.07 -0.55 8.34 8.20 2gcfA3 PHE 38 HA -0.01 0.10 0.36 -0.75 4.62 4.31 2gcfA3 PHE 38 HB2 0.00 -0.02 0.01 -0.04 3.15 3.10 2gcfA3 PHE 38 HB3 -0.00 0.06 0.14 -0.04 3.06 3.22 2gcfA3 PHE 38 HD2 0.00 0.03 -0.01 -0.04 7.28 7.26 2gcfA3 PHE 38 HE2 -0.01 -0.00 -0.10 -0.04 7.38 7.22 2gcfA3 PHE 38 HZ -0.00 0.02 -0.54 -0.04 7.32 6.76 2gcfA3 ALA 39 H -0.09 0.45 -0.25 -0.55 8.40 7.97 2gcfA3 ALA 39 HA -0.16 0.13 0.43 -0.75 4.34 3.98 2gcfA3 ALA 39 HB3 -0.03 0.03 -0.03 -0.04 1.41 1.34 2gcfA3 LEU 40 H -0.05 0.13 0.06 -0.55 8.37 7.97 2gcfA3 LEU 40 HA -0.06 0.24 0.81 -0.75 4.35 4.58 2gcfA3 LEU 40 HB2 -0.03 0.07 -0.06 -0.04 1.64 1.57 2gcfA3 LEU 40 HB3 -0.02 -0.04 0.09 -0.04 1.64 1.63 2gcfA3 LEU 40 HG -0.02 -0.05 0.17 -0.04 1.64 1.70 2gcfA3 LEU 40 HD13 -0.02 0.02 0.07 -0.04 0.93 0.95 2gcfA3 LEU 40 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 2gcfA3 GLU 41 H -0.12 0.09 -0.08 -0.55 8.60 7.95 2gcfA3 GLU 41 HA -0.09 0.02 0.34 -0.75 4.29 3.81 2gcfA3 GLU 41 HB2 -0.05 0.12 -0.34 -0.04 2.09 1.77 2gcfA3 GLU 41 HB3 -0.06 -0.08 0.10 -0.04 1.99 1.91 2gcfA3 GLU 41 HG2 -0.14 0.02 -0.02 -0.04 2.34 2.16 2gcfA3 GLU 41 HG3 -0.10 0.02 -0.15 -0.04 2.34 2.07 2gcfA3 GLN 42 H -0.02 0.21 -0.23 -0.55 8.47 7.89 2gcfA3 GLN 42 HA 0.00 0.19 0.87 -0.75 4.36 4.67 2gcfA3 GLN 42 HB2 0.00 0.14 0.16 -0.04 2.15 2.42 2gcfA3 GLN 42 HB3 -0.00 0.06 0.14 -0.04 2.02 2.17 2gcfA3 GLN 42 HG2 0.00 -0.26 -0.08 -0.04 2.40 2.02 2gcfA3 GLN 42 HG3 0.00 0.01 -0.32 -0.04 2.39 2.04 2gcfA3 GLN 42 HE21 -0.01 0.16 0.04 -0.04 6.97 7.12 2gcfA3 GLN 42 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.64 2gcfA3 ALA 43 H 0.01 0.79 0.42 -0.55 8.40 9.08 2gcfA3 ALA 43 HA 0.00 0.16 0.65 -0.75 4.34 4.39 2gcfA3 ALA 43 HB3 -0.01 -0.00 -0.04 -0.04 1.41 1.32 2gcfA3 VAL 44 H -0.03 0.82 0.33 -0.55 8.24 8.81 2gcfA3 VAL 44 HA -0.00 0.27 0.75 -0.75 4.13 4.39 2gcfA3 VAL 44 HB 0.00 -0.01 0.10 -0.04 2.12 2.17 2gcfA3 VAL 44 HG13 -0.01 0.00 0.01 -0.04 0.97 0.93 2gcfA3 VAL 44 HG23 0.01 -0.00 -0.15 -0.04 0.95 0.77 2gcfA3 VAL 45 H -0.02 0.67 0.25 -0.55 8.24 8.59 2gcfA3 VAL 45 HA -0.13 0.26 0.68 -0.75 4.13 4.19 2gcfA3 VAL 45 HB -0.88 -0.01 0.01 -0.04 2.12 1.19 2gcfA3 VAL 45 HG13 -0.66 0.01 -0.15 -0.04 0.97 0.13 2gcfA3 VAL 45 HG23 -0.33 -0.04 -0.21 -0.04 0.95 0.33 2gcfA3 SER 46 H -0.01 0.46 0.21 -0.55 8.46 8.57 2gcfA3 SER 46 HA 0.34 0.26 0.78 -0.75 4.49 5.13 2gcfA3 SER 46 HB2 0.13 -0.05 -0.44 -0.04 3.95 3.55 2gcfA3 SER 46 HB3 0.08 -0.01 0.07 -0.04 3.93 4.02 2gcfA3 TYR 47 H 0.36 0.27 0.01 -0.55 8.29 8.38 2gcfA3 TYR 47 HA -0.12 0.16 0.18 -0.75 4.56 4.03 2gcfA3 TYR 47 HB2 -0.20 0.01 0.03 -0.04 3.06 2.86 2gcfA3 TYR 47 HB3 -0.11 0.03 -0.24 -0.04 2.98 2.62 2gcfA3 TYR 47 HD2 -0.07 -0.01 -0.10 -0.04 7.15 6.93 2gcfA3 TYR 47 HE2 0.06 0.07 0.03 -0.04 6.85 6.97 2gcfA3 HIS 48 H 0.11 0.45 0.04 -0.55 8.41 8.47 2gcfA3 HIS 48 HA -0.01 -0.04 0.64 -0.75 4.63 4.47 2gcfA3 HIS 48 HB2 0.01 0.34 0.03 -0.04 3.26 3.60 2gcfA3 HIS 48 HB3 -0.03 -0.03 -0.02 -0.04 3.20 3.08 2gcfA3 HIS 48 HD2 0.10 0.04 0.13 -0.04 6.97 7.20 2gcfA3 HIS 48 HE1 -0.43 -0.04 -0.07 -0.04 7.75 7.17 2gcfA3 GLY 49 H 0.06 -0.08 0.07 -0.55 8.43 7.95 2gcfA3 GLY 49 HA2 0.05 0.16 0.46 -0.51 4.01 4.18 2gcfA3 GLY 49 HA3 0.04 -0.04 0.25 -0.51 4.01 3.75 2gcfA3 GLU 50 H 0.05 -0.23 0.03 -0.55 8.60 7.91 2gcfA3 GLU 50 HA 0.02 0.23 0.35 -0.75 4.29 4.13 2gcfA3 GLU 50 HB2 0.01 0.00 0.10 -0.04 2.09 2.16 2gcfA3 GLU 50 HB3 0.02 0.05 -0.15 -0.04 1.99 1.87 2gcfA3 GLU 50 HG2 0.01 0.07 0.10 -0.04 2.34 2.49 2gcfA3 GLU 50 HG3 0.01 0.06 0.05 -0.04 2.34 2.42 2gcfA3 THR 51 H 0.01 0.09 0.11 -0.55 8.28 7.94 2gcfA3 THR 51 HA 0.00 0.09 0.57 -0.75 4.39 4.30 2gcfA3 THR 51 HB 0.00 -0.03 0.16 -0.04 4.32 4.41 2gcfA3 THR 51 HG23 -0.00 0.02 -0.06 -0.04 1.22 1.13 2gcfA3 THR 52 H -0.01 0.19 0.19 -0.55 8.28 8.11 2gcfA3 THR 52 HA 0.01 0.12 0.22 -0.75 4.39 3.99 2gcfA3 THR 52 HB -0.02 -0.05 0.15 -0.04 4.32 4.36 2gcfA3 THR 52 HG23 -0.06 -0.00 -0.09 -0.04 1.22 1.03 2gcfA3 PRO 53 HA -0.01 0.08 0.49 -0.51 4.44 4.49 2gcfA3 PRO 53 HB2 -0.07 -0.07 0.14 -0.04 2.28 2.24 2gcfA3 PRO 53 HB3 -0.01 0.07 0.16 -0.04 2.02 2.19 2gcfA3 PRO 53 HG2 -0.12 0.09 0.21 -0.04 2.03 2.17 2gcfA3 PRO 53 HG3 -0.03 -0.05 0.17 -0.04 2.03 2.08 2gcfA3 PRO 53 HD2 0.30 0.11 0.06 -0.04 3.68 4.12 2gcfA3 PRO 53 HD3 0.07 0.13 -0.20 -0.04 3.65 3.61 2gcfA3 GLN 54 H -0.01 0.35 0.35 -0.55 8.47 8.61 2gcfA3 GLN 54 HA -0.03 0.11 0.35 -0.75 4.36 4.04 2gcfA3 GLN 54 HB2 -0.01 0.13 0.19 -0.04 2.15 2.42 2gcfA3 GLN 54 HB3 -0.01 0.00 0.14 -0.04 2.02 2.11 2gcfA3 GLN 54 HG2 -0.00 -0.05 0.07 -0.04 2.40 2.38 2gcfA3 GLN 54 HG3 -0.00 0.01 0.11 -0.04 2.39 2.46 2gcfA3 GLN 54 HE21 -0.00 0.01 0.03 -0.04 6.97 6.96 2gcfA3 GLN 54 HE22 -0.00 0.01 0.02 -0.04 7.69 7.68 2gcfA3 ILE 55 H -0.04 0.12 -0.40 -0.55 8.25 7.38 2gcfA3 ILE 55 HA -0.02 -0.03 0.48 -0.75 4.18 3.86 2gcfA3 ILE 55 HB -0.06 0.09 -0.01 -0.04 1.89 1.87 2gcfA3 ILE 55 HG12 -0.02 0.08 0.03 -0.04 1.49 1.55 2gcfA3 ILE 55 HG13 -0.01 -0.00 0.05 -0.04 1.21 1.20 2gcfA3 ILE 55 HG23 -0.01 0.02 -0.02 -0.04 0.93 0.88 2gcfA3 ILE 55 HD13 -0.02 -0.01 0.04 -0.04 0.88 0.85 2gcfA3 LEU 56 H -0.16 0.51 -0.41 -0.55 8.37 7.77 2gcfA3 LEU 56 HA -0.47 0.04 0.37 -0.75 4.35 3.53 2gcfA3 LEU 56 HB2 -0.62 -0.03 0.03 -0.04 1.64 0.98 2gcfA3 LEU 56 HB3 -0.46 0.18 0.10 -0.04 1.64 1.42 2gcfA3 LEU 56 HG -0.06 -0.03 0.01 -0.04 1.64 1.52 2gcfA3 LEU 56 HD13 0.03 -0.01 -0.24 -0.04 0.93 0.67 2gcfA3 LEU 56 HD23 0.00 0.02 -0.15 -0.04 0.89 0.73 2gcfA3 THR 57 H -0.02 0.49 -0.25 -0.55 8.28 7.96 2gcfA3 THR 57 HA 0.07 0.12 0.81 -0.75 4.39 4.63 2gcfA3 THR 57 HB 0.04 0.01 0.04 -0.04 4.32 4.36 2gcfA3 THR 57 HG23 0.02 0.05 -0.02 -0.04 1.22 1.23 2gcfA3 ASP 58 H 0.01 0.18 -0.01 -0.55 8.40 8.03 2gcfA3 ASP 58 HA 0.01 0.04 0.39 -0.75 4.63 4.31 2gcfA3 ASP 58 HB2 0.00 -0.01 0.13 -0.04 2.71 2.79 2gcfA3 ASP 58 HB3 0.00 0.10 0.24 -0.04 2.70 3.01 2gcfA3 ALA 59 H 0.04 0.42 -0.20 -0.55 8.40 8.11 2gcfA3 ALA 59 HA 0.00 0.07 0.17 -0.75 4.34 3.83 2gcfA3 ALA 59 HB3 0.06 0.04 -0.01 -0.04 1.41 1.46 2gcfA3 VAL 60 H 0.02 0.34 -0.46 -0.55 8.24 7.59 2gcfA3 VAL 60 HA -0.00 0.07 0.62 -0.75 4.13 4.06 2gcfA3 VAL 60 HB 0.00 -0.04 -0.40 -0.04 2.12 1.64 2gcfA3 VAL 60 HG13 0.07 -0.01 -0.13 -0.04 0.97 0.85 2gcfA3 VAL 60 HG23 0.00 -0.02 0.05 -0.04 0.95 0.94 2gcfA3 GLU 61 H -0.04 0.32 -0.05 -0.55 8.60 8.27 2gcfA3 GLU 61 HA -0.15 0.08 0.42 -0.75 4.29 3.89 2gcfA3 GLU 61 HB2 -0.02 0.12 0.19 -0.04 2.09 2.34 2gcfA3 GLU 61 HB3 -0.01 -0.04 0.09 -0.04 1.99 1.99 2gcfA3 GLU 61 HG2 -0.02 0.11 0.08 -0.04 2.34 2.46 2gcfA3 GLU 61 HG3 0.03 -0.06 -0.01 -0.04 2.34 2.26 2gcfA3 ARG 62 H -0.05 0.43 -0.22 -0.55 8.46 8.06 2gcfA3 ARG 62 HA -0.06 0.00 0.37 -0.75 4.34 3.90 2gcfA3 ARG 62 HB2 -0.04 -0.03 0.04 -0.04 1.90 1.83 2gcfA3 ARG 62 HB3 -0.07 0.23 -0.04 -0.04 1.80 1.88 2gcfA3 ARG 62 HG2 -0.05 -0.05 0.06 -0.04 1.67 1.59 2gcfA3 ARG 62 HG3 -0.04 -0.01 0.00 -0.04 1.67 1.58 2gcfA3 ARG 62 HD2 -0.06 0.17 -0.25 -0.04 3.22 3.04 2gcfA3 ARG 62 HD3 -0.10 -0.00 -0.46 -0.04 3.22 2.62 2gcfA3 ALA 63 H -0.19 0.33 -0.61 -0.55 8.40 7.38 2gcfA3 ALA 63 HA -0.34 0.11 0.77 -0.75 4.34 4.13 2gcfA3 ALA 63 HB3 -0.77 0.02 0.04 -0.04 1.41 0.66 2gcfA3 GLY 64 H -0.17 0.41 -0.03 -0.55 8.43 8.09 2gcfA3 GLY 64 HA2 0.00 0.02 0.34 -0.51 4.01 3.86 2gcfA3 GLY 64 HA3 0.01 0.06 0.64 -0.51 4.01 4.21 2gcfA3 TYR 65 H -0.18 0.19 -0.15 -0.55 8.29 7.60 2gcfA3 TYR 65 HA -0.06 0.24 0.66 -0.75 4.56 4.64 2gcfA3 TYR 65 HB2 -0.06 0.03 -0.05 -0.04 3.06 2.94 2gcfA3 TYR 65 HB3 -0.02 -0.02 -0.11 -0.04 2.98 2.80 2gcfA3 TYR 65 HD2 0.03 0.07 -0.44 -0.04 7.15 6.77 2gcfA3 TYR 65 HE2 0.05 -0.02 -0.08 -0.04 6.85 6.77 2gcfA3 HIS 66 H 0.08 0.63 0.23 -0.55 8.41 8.81 2gcfA3 HIS 66 HA 0.08 0.12 0.79 -0.75 4.63 4.86 2gcfA3 HIS 66 HB2 0.05 -0.02 -0.04 -0.04 3.26 3.21 2gcfA3 HIS 66 HB3 0.05 0.01 -0.09 -0.04 3.20 3.12 2gcfA3 HIS 66 HD2 0.04 -0.05 -0.05 -0.04 6.97 6.87 2gcfA3 HIS 66 HE1 0.07 0.11 -0.18 -0.04 7.75 7.70 2gcfA3 ALA 67 H 0.11 0.17 0.15 -0.55 8.40 8.27 2gcfA3 ALA 67 HA 0.07 0.13 0.60 -0.75 4.34 4.39 2gcfA3 ALA 67 HB3 0.08 0.02 0.09 -0.04 1.41 1.56 2gcfA3 ARG 68 H 0.06 0.70 0.39 -0.55 8.46 9.05 2gcfA3 ARG 68 HA 0.05 0.08 0.77 -0.75 4.34 4.48 2gcfA3 ARG 68 HB2 0.04 0.01 -0.13 -0.04 1.90 1.78 2gcfA3 ARG 68 HB3 0.04 0.05 -0.13 -0.04 1.80 1.72 2gcfA3 ARG 68 HG2 0.01 -0.05 -0.15 -0.04 1.67 1.44 2gcfA3 ARG 68 HG3 0.02 -0.10 -0.41 -0.04 1.67 1.14 2gcfA3 ARG 68 HD2 0.02 0.03 -0.05 -0.04 3.22 3.18 2gcfA3 ARG 68 HD3 0.01 -0.04 -0.06 -0.04 3.22 3.10 2gcfA3 VAL 69 H 0.03 0.20 0.18 -0.55 8.24 8.10 2gcfA3 VAL 69 HA 0.03 0.05 0.63 -0.75 4.13 4.08 2gcfA3 VAL 69 HB 0.02 0.03 0.13 -0.04 2.12 2.25 2gcfA3 VAL 69 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.76 2gcfA3 VAL 69 HG23 0.03 0.03 0.00 -0.04 0.95 0.97 2gcfA3 LEU 70 H 0.02 0.22 0.26 -0.55 8.37 8.31 2gcfA3 LEU 70 HA 0.01 0.18 0.75 -0.75 4.35 4.54 2gcfA3 LEU 70 HB2 0.00 0.03 0.15 -0.04 1.64 1.78 2gcfA3 LEU 70 HB3 0.01 0.01 -0.02 -0.04 1.64 1.60 2gcfA3 LEU 70 HG 0.02 -0.06 0.18 -0.04 1.64 1.73 2gcfA3 LEU 70 HD13 0.01 0.03 -0.08 -0.04 0.93 0.85 2gcfA3 LEU 70 HD23 0.01 0.01 -0.14 -0.04 0.89 0.73 2gcfA3 LYS 71 H 0.01 0.05 -0.14 -0.55 8.42 7.79 2gcfA3 LYS 71 HA 0.01 0.18 0.59 -0.75 4.32 4.34 2gcfA3 LYS 71 HB2 0.01 -0.03 0.09 -0.04 1.87 1.91 2gcfA3 LYS 71 HB3 0.01 0.03 0.14 -0.04 1.79 1.92 2gcfA3 LYS 71 HG2 0.01 0.03 0.04 -0.04 1.46 1.49 2gcfA3 LYS 71 HG3 0.01 0.06 -0.28 -0.04 1.46 1.20 2gcfA3 LYS 71 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 2gcfA3 LYS 71 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 2gcfA3 LYS 71 HE2 0.01 0.00 0.02 -0.04 2.99 2.97 2gcfA3 LYS 71 HE3 0.01 -0.01 0.04 -0.04 2.99 2.99 2gcfA3 GLN 72 H 0.01 0.19 -0.16 -0.55 8.47 7.96 2gcfA3 GLN 72 HA 0.01 0.09 0.67 -0.75 4.36 4.37 2gcfA3 GLN 72 HB2 0.00 0.03 0.08 -0.04 2.15 2.22 2gcfA3 GLN 72 HB3 0.01 -0.01 0.06 -0.04 2.02 2.04 2gcfA3 GLN 72 HG2 0.00 0.02 0.11 -0.04 2.40 2.48 2gcfA3 GLN 72 HG3 0.00 0.02 0.04 -0.04 2.39 2.41 2gcfA3 GLN 72 HE21 0.00 0.00 0.02 -0.04 6.97 6.96 2gcfA3 GLN 72 HE22 0.00 0.05 -0.03 -0.04 7.69 7.66 2gcfA3 GLN 73 H 0.00 0.48 0.03 -0.55 8.47 8.45 2gcfA3 GLN 73 HA 0.00 0.15 0.41 -0.75 4.36 4.17 2gcfA3 GLN 73 HB2 0.00 0.04 -0.09 -0.04 2.15 2.06 2gcfA3 GLN 73 HB3 0.00 0.01 0.01 -0.04 2.02 2.00 2gcfA3 GLN 73 HG2 0.00 0.08 -0.09 -0.04 2.40 2.35 2gcfA3 GLN 73 HG3 0.00 -0.13 -0.70 -0.04 2.39 1.53 2gcfA3 GLN 73 HE21 0.00 0.01 -0.03 -0.04 6.97 6.92 2gcfA3 GLN 73 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62