============================================================================= 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 10.545 3.429 5.279 -99.200 -91.000 TYR 47 0.840 -4.296 -2.914 -2.154 -99.200 -91.000 HIS 48 0.900 -6.320 -4.622 -5.900 -99.200 -91.000 TYR 65 0.840 5.175 7.475 4.669 -99.200 -91.000 HIS 66 0.900 0.061 11.621 -1.787 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gcfA6 MET 1 HA 0.03 0.02 0.12 -0.75 4.52 3.93 2gcfA6 MET 1 HB2 0.02 -0.05 0.09 -0.04 2.15 2.17 2gcfA6 MET 1 HB3 0.02 -0.05 0.13 -0.04 2.03 2.08 2gcfA6 MET 1 HG2 0.02 0.03 0.04 -0.04 2.63 2.67 2gcfA6 MET 1 HG3 0.02 0.06 0.03 -0.04 2.56 2.64 2gcfA6 MET 1 HE3 0.01 -0.00 0.02 -0.04 2.10 2.09 2gcfA6 ALA 2 H 0.02 0.10 0.07 -0.55 8.40 8.04 2gcfA6 ALA 2 HA 0.02 0.07 0.38 -0.75 4.34 4.06 2gcfA6 ALA 2 HB3 0.01 0.00 0.11 -0.04 1.41 1.48 2gcfA6 GLN 3 H 0.03 0.11 -0.51 -0.55 8.47 7.56 2gcfA6 GLN 3 HA -0.01 0.12 0.73 -0.75 4.36 4.44 2gcfA6 GLN 3 HB2 -0.03 -0.03 0.08 -0.04 2.15 2.13 2gcfA6 GLN 3 HB3 0.01 -0.06 0.05 -0.04 2.02 1.97 2gcfA6 GLN 3 HG2 0.13 -0.08 0.17 -0.04 2.40 2.58 2gcfA6 GLN 3 HG3 0.05 -0.05 0.04 -0.04 2.39 2.38 2gcfA6 GLN 3 HE21 0.07 0.43 0.20 -0.04 6.97 7.63 2gcfA6 GLN 3 HE22 0.05 0.02 0.05 -0.04 7.69 7.76 2gcfA6 THR 4 H 0.03 0.52 -0.12 -0.55 8.28 8.16 2gcfA6 THR 4 HA 0.16 0.12 0.85 -0.75 4.39 4.77 2gcfA6 THR 4 HB 0.07 0.13 -0.09 -0.04 4.32 4.39 2gcfA6 THR 4 HG23 0.04 -0.01 -0.10 -0.04 1.22 1.10 2gcfA6 ILE 5 H 0.15 0.67 0.29 -0.55 8.25 8.82 2gcfA6 ILE 5 HA 0.04 0.11 0.81 -0.75 4.18 4.39 2gcfA6 ILE 5 HB 0.22 0.03 0.11 -0.04 1.89 2.21 2gcfA6 ILE 5 HG12 0.02 -0.01 -0.24 -0.04 1.49 1.21 2gcfA6 ILE 5 HG13 0.01 -0.03 -0.06 -0.04 1.21 1.09 2gcfA6 ILE 5 HG23 0.07 -0.01 -0.14 -0.04 0.93 0.81 2gcfA6 ILE 5 HD13 -0.08 0.04 -0.05 -0.04 0.88 0.75 2gcfA6 ASN 6 H 0.04 0.23 0.16 -0.55 8.53 8.41 2gcfA6 ASN 6 HA 0.05 0.26 0.96 -0.75 4.76 5.27 2gcfA6 ASN 6 HB2 0.03 0.01 0.04 -0.04 2.88 2.91 2gcfA6 ASN 6 HB3 0.03 0.01 0.07 -0.04 2.79 2.85 2gcfA6 ASN 6 HD21 0.02 0.01 0.15 -0.04 7.03 7.17 2gcfA6 ASN 6 HD22 0.01 0.01 0.07 -0.04 7.74 7.79 2gcfA6 LEU 7 H 0.05 0.68 0.38 -0.55 8.37 8.93 2gcfA6 LEU 7 HA 0.03 0.07 0.85 -0.75 4.35 4.54 2gcfA6 LEU 7 HB2 0.04 0.12 0.18 -0.04 1.64 1.93 2gcfA6 LEU 7 HB3 0.05 -0.05 -0.24 -0.04 1.64 1.36 2gcfA6 LEU 7 HG 0.05 0.23 0.04 -0.04 1.64 1.92 2gcfA6 LEU 7 HD13 0.07 -0.02 -0.09 -0.04 0.93 0.85 2gcfA6 LEU 7 HD23 0.08 -0.02 -0.02 -0.04 0.89 0.88 2gcfA6 GLN 8 H 0.02 0.61 0.31 -0.55 8.47 8.87 2gcfA6 GLN 8 HA 0.01 0.20 0.71 -0.75 4.36 4.53 2gcfA6 GLN 8 HB2 0.01 0.04 -0.07 -0.04 2.15 2.08 2gcfA6 GLN 8 HB3 -0.01 -0.03 0.00 -0.04 2.02 1.94 2gcfA6 GLN 8 HG2 -0.01 0.03 -0.09 -0.04 2.40 2.29 2gcfA6 GLN 8 HG3 0.00 -0.04 -0.15 -0.04 2.39 2.16 2gcfA6 GLN 8 HE21 -0.02 -0.02 -0.08 -0.04 6.97 6.82 2gcfA6 GLN 8 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.60 2gcfA6 LEU 9 H -0.01 0.30 0.19 -0.55 8.37 8.31 2gcfA6 LEU 9 HA 0.05 0.17 1.09 -0.75 4.35 4.91 2gcfA6 LEU 9 HB2 0.06 0.02 -0.28 -0.04 1.64 1.39 2gcfA6 LEU 9 HB3 0.03 -0.05 0.11 -0.04 1.64 1.69 2gcfA6 LEU 9 HG 0.12 0.15 -0.12 -0.04 1.64 1.75 2gcfA6 LEU 9 HD13 0.10 -0.01 -0.17 -0.04 0.93 0.81 2gcfA6 LEU 9 HD23 0.22 -0.04 -0.11 -0.04 0.89 0.93 2gcfA6 GLU 10 H 0.07 0.54 0.19 -0.55 8.60 8.86 2gcfA6 GLU 10 HA -0.04 0.11 0.57 -0.75 4.29 4.19 2gcfA6 GLU 10 HB2 0.09 -0.01 -0.06 -0.04 2.09 2.07 2gcfA6 GLU 10 HB3 -0.00 -0.03 0.11 -0.04 1.99 2.03 2gcfA6 GLU 10 HG2 0.01 -0.01 -0.08 -0.04 2.34 2.22 2gcfA6 GLU 10 HG3 0.06 0.03 -0.19 -0.04 2.34 2.19 2gcfA6 GLY 11 H -0.05 0.17 0.14 -0.55 8.43 8.15 2gcfA6 GLY 11 HA2 -0.03 0.04 0.37 -0.51 4.01 3.87 2gcfA6 GLY 11 HA3 0.08 0.14 0.51 -0.51 4.01 4.22 2gcfA6 MET 12 H -0.34 0.16 -1.05 -0.55 8.47 6.69 2gcfA6 MET 12 HA -2.32 -0.04 0.27 -0.75 4.52 1.68 2gcfA6 MET 12 HB2 -0.28 -0.10 -0.01 -0.04 2.15 1.73 2gcfA6 MET 12 HB3 -0.36 0.14 -0.04 -0.04 2.03 1.73 2gcfA6 MET 12 HG2 -0.27 0.08 0.03 -0.04 2.63 2.42 2gcfA6 MET 12 HG3 -0.28 -0.07 -0.01 -0.04 2.56 2.17 2gcfA6 MET 12 HE3 -0.31 -0.01 -0.10 -0.04 2.10 1.64 2gcfA6 ARG 13 H -0.09 -0.02 0.11 -0.55 8.46 7.90 2gcfA6 ARG 13 HA 0.00 0.14 0.61 -0.75 4.34 4.34 2gcfA6 ARG 13 HB2 0.18 -0.05 0.08 -0.04 1.90 2.08 2gcfA6 ARG 13 HB3 0.10 -0.03 0.00 -0.04 1.80 1.82 2gcfA6 ARG 13 HG2 -0.02 0.02 0.12 -0.04 1.67 1.75 2gcfA6 ARG 13 HG3 -0.03 0.28 -0.45 -0.04 1.67 1.43 2gcfA6 ARG 13 HD2 0.08 -0.00 -0.02 -0.04 3.22 3.24 2gcfA6 ARG 13 HD3 0.04 -0.07 -0.00 -0.04 3.22 3.15 2gcfA6 CYS 14 H 0.37 0.18 0.21 -0.55 8.50 8.71 2gcfA6 CYS 14 HA 0.18 0.13 0.50 -0.75 4.58 4.64 2gcfA6 CYS 14 HB2 0.14 0.19 -0.39 -0.04 2.97 2.86 2gcfA6 CYS 14 HB3 0.09 0.02 -0.01 -0.04 2.97 3.03 2gcfA6 ALA 15 H 0.01 0.22 0.12 -0.55 8.40 8.20 2gcfA6 ALA 15 HA -0.01 0.09 0.42 -0.75 4.34 4.09 2gcfA6 ALA 15 HB3 0.01 0.04 -0.00 -0.04 1.41 1.41 2gcfA6 ALA 16 H -0.06 0.28 0.51 -0.55 8.40 8.59 2gcfA6 ALA 16 HA -0.11 0.08 0.59 -0.75 4.34 4.15 2gcfA6 ALA 16 HB3 -0.06 0.07 -0.09 -0.04 1.41 1.29 2gcfA6 CYS 17 H -0.09 0.12 0.27 -0.55 8.50 8.25 2gcfA6 CYS 17 HA -0.19 0.13 0.40 -0.75 4.58 4.17 2gcfA6 CYS 17 HB2 -0.21 -0.08 0.24 -0.04 2.97 2.88 2gcfA6 CYS 17 HB3 -1.02 0.18 0.12 -0.04 2.97 2.21 2gcfA6 ALA 18 H -0.00 0.08 -0.26 -0.55 8.40 7.67 2gcfA6 ALA 18 HA 0.20 0.12 0.30 -0.75 4.34 4.22 2gcfA6 ALA 18 HB3 0.14 0.00 0.02 -0.04 1.41 1.53 2gcfA6 SER 19 H -0.09 0.15 0.00 -0.55 8.46 7.98 2gcfA6 SER 19 HA -0.02 0.00 0.45 -0.75 4.49 4.16 2gcfA6 SER 19 HB2 -0.06 -0.02 0.12 -0.04 3.95 3.95 2gcfA6 SER 19 HB3 -0.06 0.09 0.08 -0.04 3.93 4.00 2gcfA6 SER 20 H -0.07 0.35 -0.46 -0.55 8.46 7.74 2gcfA6 SER 20 HA -0.05 0.01 0.50 -0.75 4.49 4.19 2gcfA6 SER 20 HB2 -0.09 -0.00 -0.02 -0.04 3.95 3.79 2gcfA6 SER 20 HB3 -0.08 0.06 -0.06 -0.04 3.93 3.81 2gcfA6 ILE 21 H -0.04 0.47 -0.25 -0.55 8.25 7.88 2gcfA6 ILE 21 HA -0.04 0.21 0.61 -0.75 4.18 4.20 2gcfA6 ILE 21 HB -0.00 0.04 0.22 -0.04 1.89 2.10 2gcfA6 ILE 21 HG12 -0.01 0.12 0.20 -0.04 1.49 1.76 2gcfA6 ILE 21 HG13 -0.02 0.17 0.19 -0.04 1.21 1.51 2gcfA6 ILE 21 HG23 -0.03 -0.00 -0.21 -0.04 0.93 0.64 2gcfA6 ILE 21 HD13 0.13 -0.06 0.01 -0.04 0.88 0.93 2gcfA6 GLU 22 H -0.04 0.24 -0.02 -0.55 8.60 8.22 2gcfA6 GLU 22 HA -0.11 -0.00 0.26 -0.75 4.29 3.69 2gcfA6 GLU 22 HB2 -0.04 0.16 0.15 -0.04 2.09 2.31 2gcfA6 GLU 22 HB3 -0.06 0.02 0.01 -0.04 1.99 1.93 2gcfA6 GLU 22 HG2 -0.06 -0.05 -0.10 -0.04 2.34 2.10 2gcfA6 GLU 22 HG3 -0.03 0.06 0.04 -0.04 2.34 2.37 2gcfA6 ARG 23 H -0.05 0.55 -0.26 -0.55 8.46 8.16 2gcfA6 ARG 23 HA -0.04 0.02 0.35 -0.75 4.34 3.92 2gcfA6 ARG 23 HB2 -0.04 0.07 0.08 -0.04 1.90 1.97 2gcfA6 ARG 23 HB3 -0.04 0.14 0.02 -0.04 1.80 1.88 2gcfA6 ARG 23 HG2 -0.03 -0.04 -0.03 -0.04 1.67 1.53 2gcfA6 ARG 23 HG3 -0.03 0.01 -0.01 -0.04 1.67 1.60 2gcfA6 ARG 23 HD2 -0.03 0.01 0.01 -0.04 3.22 3.17 2gcfA6 ARG 23 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.10 2gcfA6 ALA 24 H -0.05 0.43 -0.33 -0.55 8.40 7.91 2gcfA6 ALA 24 HA -0.02 0.06 0.66 -0.75 4.34 4.29 2gcfA6 ALA 24 HB3 -0.03 0.02 0.14 -0.04 1.41 1.51 2gcfA6 ILE 25 H -0.08 0.60 0.01 -0.55 8.25 8.23 2gcfA6 ILE 25 HA -0.03 0.00 0.40 -0.75 4.18 3.80 2gcfA6 ILE 25 HB -0.22 0.04 0.07 -0.04 1.89 1.74 2gcfA6 ILE 25 HG12 -0.17 -0.02 -0.03 -0.04 1.49 1.23 2gcfA6 ILE 25 HG13 -0.13 0.15 -0.05 -0.04 1.21 1.14 2gcfA6 ILE 25 HG23 -0.44 -0.01 -0.06 -0.04 0.93 0.37 2gcfA6 ILE 25 HD13 -0.62 -0.03 -0.16 -0.04 0.88 0.04 2gcfA6 ALA 26 H -0.06 0.56 -0.23 -0.55 8.40 8.12 2gcfA6 ALA 26 HA -0.04 -0.00 0.30 -0.75 4.34 3.85 2gcfA6 ALA 26 HB3 -0.03 0.04 0.04 -0.04 1.41 1.42 2gcfA6 LYS 27 H -0.02 0.34 -0.81 -0.55 8.42 7.38 2gcfA6 LYS 27 HA -0.01 0.07 0.70 -0.75 4.32 4.33 2gcfA6 LYS 27 HB2 -0.00 0.12 0.06 -0.04 1.87 2.00 2gcfA6 LYS 27 HB3 -0.00 -0.11 0.09 -0.04 1.79 1.72 2gcfA6 LYS 27 HG2 -0.02 0.15 0.02 -0.04 1.46 1.57 2gcfA6 LYS 27 HG3 -0.01 -0.09 0.04 -0.04 1.46 1.36 2gcfA6 LYS 27 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.56 2gcfA6 LYS 27 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.61 2gcfA6 LYS 27 HE2 -0.02 0.02 -0.41 -0.04 2.99 2.54 2gcfA6 LYS 27 HE3 -0.01 -0.07 -0.08 -0.04 2.99 2.78 2gcfA6 VAL 28 H 0.00 0.65 0.02 -0.55 8.24 8.37 2gcfA6 VAL 28 HA 0.02 0.05 0.44 -0.75 4.13 3.88 2gcfA6 VAL 28 HB 0.07 0.06 0.17 -0.04 2.12 2.38 2gcfA6 VAL 28 HG13 0.02 -0.07 -0.09 -0.04 0.97 0.79 2gcfA6 VAL 28 HG23 0.09 -0.00 0.03 -0.04 0.95 1.03 2gcfA6 PRO 29 HA 0.00 0.16 0.14 -0.51 4.44 4.24 2gcfA6 PRO 29 HB2 0.01 0.02 0.02 -0.04 2.28 2.28 2gcfA6 PRO 29 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 2gcfA6 PRO 29 HG2 0.00 -0.05 0.06 -0.04 2.03 2.01 2gcfA6 PRO 29 HG3 0.00 0.02 0.09 -0.04 2.03 2.10 2gcfA6 PRO 29 HD2 0.01 0.03 0.19 -0.04 3.68 3.86 2gcfA6 PRO 29 HD3 0.01 0.25 0.26 -0.04 3.65 4.12 2gcfA6 GLY 30 H 0.00 0.05 -0.47 -0.55 8.43 7.47 2gcfA6 GLY 30 HA2 0.02 0.17 0.37 -0.51 4.01 4.06 2gcfA6 GLY 30 HA3 0.01 -0.17 -0.25 -0.51 4.01 3.08 2gcfA6 VAL 31 H 0.02 0.50 -0.43 -0.55 8.24 7.78 2gcfA6 VAL 31 HA 0.04 0.03 0.65 -0.75 4.13 4.09 2gcfA6 VAL 31 HB 0.00 0.10 0.10 -0.04 2.12 2.28 2gcfA6 VAL 31 HG13 -0.01 -0.00 -0.07 -0.04 0.97 0.85 2gcfA6 VAL 31 HG23 -0.05 -0.05 -0.21 -0.04 0.95 0.60 2gcfA6 GLN 32 H 0.03 0.58 0.45 -0.55 8.47 8.98 2gcfA6 GLN 32 HA 0.01 0.12 0.73 -0.75 4.36 4.47 2gcfA6 GLN 32 HB2 0.02 -0.09 0.13 -0.04 2.15 2.17 2gcfA6 GLN 32 HB3 0.03 0.09 -0.19 -0.04 2.02 1.90 2gcfA6 GLN 32 HG2 0.05 0.09 -0.02 -0.04 2.40 2.48 2gcfA6 GLN 32 HG3 0.05 0.04 0.16 -0.04 2.39 2.60 2gcfA6 GLN 32 HE21 0.03 0.04 -0.60 -0.04 6.97 6.39 2gcfA6 GLN 32 HE22 0.03 -0.08 -0.11 -0.04 7.69 7.49 2gcfA6 SER 33 H 0.01 0.21 0.27 -0.55 8.46 8.40 2gcfA6 SER 33 HA -0.01 0.05 0.30 -0.75 4.49 4.07 2gcfA6 SER 33 HB2 0.02 -0.08 0.01 -0.04 3.95 3.86 2gcfA6 SER 33 HB3 0.01 -0.03 0.01 -0.04 3.93 3.87 2gcfA6 CYS 34 H -0.02 0.24 0.11 -0.55 8.50 8.28 2gcfA6 CYS 34 HA -0.07 0.18 0.87 -0.75 4.58 4.81 2gcfA6 CYS 34 HB2 -0.05 0.01 0.12 -0.04 2.97 3.01 2gcfA6 CYS 34 HB3 -0.09 -0.06 0.00 -0.04 2.97 2.78 2gcfA6 GLN 35 H -0.02 0.53 0.21 -0.55 8.47 8.64 2gcfA6 GLN 35 HA -0.00 0.09 0.73 -0.75 4.36 4.42 2gcfA6 GLN 35 HB2 0.01 -0.01 0.08 -0.04 2.15 2.19 2gcfA6 GLN 35 HB3 0.01 0.00 -0.01 -0.04 2.02 1.99 2gcfA6 GLN 35 HG2 0.01 -0.01 -0.07 -0.04 2.40 2.28 2gcfA6 GLN 35 HG3 -0.00 0.12 -0.03 -0.04 2.39 2.44 2gcfA6 GLN 35 HE21 0.01 0.05 -0.10 -0.04 6.97 6.88 2gcfA6 GLN 35 HE22 0.01 -0.01 -0.34 -0.04 7.69 7.31 2gcfA6 VAL 36 H 0.02 0.16 0.12 -0.55 8.24 7.99 2gcfA6 VAL 36 HA 0.05 0.30 1.00 -0.75 4.13 4.72 2gcfA6 VAL 36 HB 0.05 -0.00 -0.03 -0.04 2.12 2.09 2gcfA6 VAL 36 HG13 0.08 -0.03 -0.15 -0.04 0.97 0.83 2gcfA6 VAL 36 HG23 0.14 0.02 -0.17 -0.04 0.95 0.90 2gcfA6 ASN 37 H 0.06 0.90 0.18 -0.55 8.53 9.12 2gcfA6 ASN 37 HA 0.07 0.14 0.70 -0.75 4.76 4.92 2gcfA6 ASN 37 HB2 0.03 0.09 -0.06 -0.04 2.88 2.90 2gcfA6 ASN 37 HB3 0.02 -0.01 0.15 -0.04 2.79 2.90 2gcfA6 ASN 37 HD21 0.01 0.07 -0.05 -0.04 7.03 7.03 2gcfA6 ASN 37 HD22 0.01 0.03 -0.05 -0.04 7.74 7.70 2gcfA6 PHE 38 H 0.20 0.30 0.03 -0.55 8.34 8.32 2gcfA6 PHE 38 HA -0.00 0.10 0.31 -0.75 4.62 4.27 2gcfA6 PHE 38 HB2 0.02 0.01 0.02 -0.04 3.15 3.15 2gcfA6 PHE 38 HB3 0.01 0.05 0.14 -0.04 3.06 3.22 2gcfA6 PHE 38 HD2 0.02 0.02 -0.05 -0.04 7.28 7.23 2gcfA6 PHE 38 HE2 0.02 0.07 -0.09 -0.04 7.38 7.34 2gcfA6 PHE 38 HZ 0.00 -0.22 -0.45 -0.04 7.32 6.60 2gcfA6 ALA 39 H -0.06 0.27 -0.31 -0.55 8.40 7.76 2gcfA6 ALA 39 HA -0.12 0.16 0.51 -0.75 4.34 4.13 2gcfA6 ALA 39 HB3 -0.01 0.03 -0.06 -0.04 1.41 1.33 2gcfA6 LEU 40 H -0.04 0.10 0.08 -0.55 8.37 7.96 2gcfA6 LEU 40 HA -0.05 0.23 0.79 -0.75 4.35 4.56 2gcfA6 LEU 40 HB2 -0.02 0.09 -0.09 -0.04 1.64 1.57 2gcfA6 LEU 40 HB3 -0.01 -0.04 0.05 -0.04 1.64 1.59 2gcfA6 LEU 40 HG -0.01 -0.06 0.16 -0.04 1.64 1.68 2gcfA6 LEU 40 HD13 -0.02 0.02 0.08 -0.04 0.93 0.97 2gcfA6 LEU 40 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 2gcfA6 GLU 41 H -0.11 0.11 0.03 -0.55 8.60 8.08 2gcfA6 GLU 41 HA -0.10 0.05 0.38 -0.75 4.29 3.87 2gcfA6 GLU 41 HB2 -0.04 0.15 -0.29 -0.04 2.09 1.86 2gcfA6 GLU 41 HB3 -0.04 -0.27 0.13 -0.04 1.99 1.77 2gcfA6 GLU 41 HG2 -0.13 0.07 0.02 -0.04 2.34 2.26 2gcfA6 GLU 41 HG3 -0.10 0.01 -0.15 -0.04 2.34 2.06 2gcfA6 GLN 42 H -0.01 0.21 -0.38 -0.55 8.47 7.74 2gcfA6 GLN 42 HA 0.01 0.22 0.68 -0.75 4.36 4.52 2gcfA6 GLN 42 HB2 0.02 0.13 0.03 -0.04 2.15 2.29 2gcfA6 GLN 42 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 2gcfA6 GLN 42 HG2 0.02 -0.11 -0.27 -0.04 2.40 1.99 2gcfA6 GLN 42 HG3 0.02 0.04 -0.17 -0.04 2.39 2.24 2gcfA6 GLN 42 HE21 0.00 0.16 0.05 -0.04 6.97 7.14 2gcfA6 GLN 42 HE22 0.00 -0.03 -0.00 -0.04 7.69 7.62 2gcfA6 ALA 43 H 0.03 0.85 0.45 -0.55 8.40 9.19 2gcfA6 ALA 43 HA 0.03 0.18 0.73 -0.75 4.34 4.53 2gcfA6 ALA 43 HB3 0.04 -0.01 0.00 -0.04 1.41 1.40 2gcfA6 VAL 44 H 0.02 0.75 0.30 -0.55 8.24 8.76 2gcfA6 VAL 44 HA 0.05 0.27 1.04 -0.75 4.13 4.74 2gcfA6 VAL 44 HB 0.03 -0.04 0.06 -0.04 2.12 2.12 2gcfA6 VAL 44 HG13 0.02 0.00 0.03 -0.04 0.97 0.98 2gcfA6 VAL 44 HG23 0.04 0.02 -0.11 -0.04 0.95 0.86 2gcfA6 VAL 45 H 0.09 0.69 0.33 -0.55 8.24 8.80 2gcfA6 VAL 45 HA 0.02 0.34 0.84 -0.75 4.13 4.57 2gcfA6 VAL 45 HB 0.04 -0.04 -0.07 -0.04 2.12 2.01 2gcfA6 VAL 45 HG13 -0.36 -0.00 -0.12 -0.04 0.97 0.45 2gcfA6 VAL 45 HG23 -0.17 -0.03 -0.26 -0.04 0.95 0.44 2gcfA6 SER 46 H 0.08 0.43 0.28 -0.55 8.46 8.71 2gcfA6 SER 46 HA 0.31 0.10 0.87 -0.75 4.49 5.02 2gcfA6 SER 46 HB2 0.13 -0.03 0.10 -0.04 3.95 4.11 2gcfA6 SER 46 HB3 0.09 -0.06 0.13 -0.04 3.93 4.06 2gcfA6 TYR 47 H 0.01 0.19 -0.02 -0.55 8.29 7.91 2gcfA6 TYR 47 HA -0.14 0.24 0.00 -0.75 4.56 3.90 2gcfA6 TYR 47 HB2 -0.18 0.03 0.04 -0.04 3.06 2.90 2gcfA6 TYR 47 HB3 -0.13 0.04 -0.23 -0.04 2.98 2.62 2gcfA6 TYR 47 HD2 -0.11 -0.03 -0.19 -0.04 7.15 6.79 2gcfA6 TYR 47 HE2 0.04 0.04 -0.02 -0.04 6.85 6.86 2gcfA6 HIS 48 H 0.01 0.42 -0.01 -0.55 8.41 8.29 2gcfA6 HIS 48 HA -0.06 0.10 0.79 -0.75 4.63 4.70 2gcfA6 HIS 48 HB2 -0.04 0.10 0.06 -0.04 3.26 3.33 2gcfA6 HIS 48 HB3 -0.08 -0.04 -0.05 -0.04 3.20 3.00 2gcfA6 HIS 48 HD2 -0.26 -0.01 -0.08 -0.04 6.97 6.58 2gcfA6 HIS 48 HE1 -0.13 0.09 -0.07 -0.04 7.75 7.60 2gcfA6 GLY 49 H 0.03 0.17 -0.04 -0.55 8.43 8.05 2gcfA6 GLY 49 HA2 0.03 0.15 0.55 -0.51 4.01 4.23 2gcfA6 GLY 49 HA3 0.02 0.09 0.35 -0.51 4.01 3.96 2gcfA6 GLU 50 H 0.02 0.19 -0.02 -0.55 8.60 8.25 2gcfA6 GLU 50 HA 0.00 0.03 0.32 -0.75 4.29 3.90 2gcfA6 GLU 50 HB2 0.01 -0.01 -0.19 -0.04 2.09 1.85 2gcfA6 GLU 50 HB3 0.01 0.14 0.12 -0.04 1.99 2.21 2gcfA6 GLU 50 HG2 0.00 -0.01 -0.04 -0.04 2.34 2.25 2gcfA6 GLU 50 HG3 0.00 -0.02 0.06 -0.04 2.34 2.34 2gcfA6 THR 51 H 0.01 0.56 -0.26 -0.55 8.28 8.03 2gcfA6 THR 51 HA 0.00 -0.02 0.41 -0.75 4.39 4.03 2gcfA6 THR 51 HB -0.00 0.04 -0.08 -0.04 4.32 4.24 2gcfA6 THR 51 HG23 0.00 0.07 0.08 -0.04 1.22 1.33 2gcfA6 THR 52 H -0.00 0.10 0.20 -0.55 8.28 8.02 2gcfA6 THR 52 HA -0.00 0.13 0.34 -0.75 4.39 4.10 2gcfA6 THR 52 HB -0.00 -0.02 0.22 -0.04 4.32 4.48 2gcfA6 THR 52 HG23 -0.00 -0.04 0.02 -0.04 1.22 1.16 2gcfA6 PRO 53 HA 0.01 0.13 0.14 -0.51 4.44 4.21 2gcfA6 PRO 53 HB2 -0.07 0.02 0.09 -0.04 2.28 2.27 2gcfA6 PRO 53 HB3 0.02 0.06 0.07 -0.04 2.02 2.13 2gcfA6 PRO 53 HG2 -0.04 0.01 0.00 -0.04 2.03 1.96 2gcfA6 PRO 53 HG3 -0.04 0.05 0.02 -0.04 2.03 2.01 2gcfA6 PRO 53 HD2 -0.01 0.05 0.13 -0.04 3.68 3.80 2gcfA6 PRO 53 HD3 -0.01 0.29 -0.06 -0.04 3.65 3.84 2gcfA6 GLN 54 H -0.01 0.14 -0.59 -0.55 8.47 7.47 2gcfA6 GLN 54 HA -0.01 0.11 0.65 -0.75 4.36 4.35 2gcfA6 GLN 54 HB2 -0.00 0.04 0.07 -0.04 2.15 2.21 2gcfA6 GLN 54 HB3 -0.00 0.00 0.08 -0.04 2.02 2.06 2gcfA6 GLN 54 HG2 -0.01 0.03 0.02 -0.04 2.40 2.40 2gcfA6 GLN 54 HG3 -0.01 -0.03 0.00 -0.04 2.39 2.31 2gcfA6 GLN 54 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 2gcfA6 GLN 54 HE22 -0.00 0.02 0.01 -0.04 7.69 7.68 2gcfA6 ILE 55 H -0.01 0.52 0.01 -0.55 8.25 8.23 2gcfA6 ILE 55 HA 0.01 -0.04 0.28 -0.75 4.18 3.68 2gcfA6 ILE 55 HB -0.00 0.15 0.03 -0.04 1.89 2.03 2gcfA6 ILE 55 HG12 0.00 -0.03 0.04 -0.04 1.49 1.46 2gcfA6 ILE 55 HG13 -0.00 -0.05 0.11 -0.04 1.21 1.23 2gcfA6 ILE 55 HG23 0.02 0.00 -0.02 -0.04 0.93 0.89 2gcfA6 ILE 55 HD13 0.00 0.01 0.02 -0.04 0.88 0.87 2gcfA6 LEU 56 H -0.03 0.26 -0.84 -0.55 8.37 7.22 2gcfA6 LEU 56 HA 0.05 0.08 0.43 -0.75 4.35 4.16 2gcfA6 LEU 56 HB2 -0.40 -0.02 0.02 -0.04 1.64 1.20 2gcfA6 LEU 56 HB3 -0.15 0.04 0.06 -0.04 1.64 1.55 2gcfA6 LEU 56 HG -0.00 0.03 0.03 -0.04 1.64 1.66 2gcfA6 LEU 56 HD13 0.09 -0.02 -0.27 -0.04 0.93 0.69 2gcfA6 LEU 56 HD23 -0.04 -0.01 -0.00 -0.04 0.89 0.79 2gcfA6 THR 57 H 0.03 0.51 -0.16 -0.55 8.28 8.10 2gcfA6 THR 57 HA 0.04 0.08 0.56 -0.75 4.39 4.31 2gcfA6 THR 57 HB -0.02 -0.05 0.07 -0.04 4.32 4.28 2gcfA6 THR 57 HG23 0.01 0.02 0.05 -0.04 1.22 1.26 2gcfA6 ASP 58 H 0.01 0.20 -0.02 -0.55 8.40 8.05 2gcfA6 ASP 58 HA -0.00 0.02 0.30 -0.75 4.63 4.19 2gcfA6 ASP 58 HB2 0.02 0.18 0.09 -0.04 2.71 2.96 2gcfA6 ASP 58 HB3 0.01 0.03 0.03 -0.04 2.70 2.73 2gcfA6 ALA 59 H 0.06 0.31 -0.56 -0.55 8.40 7.66 2gcfA6 ALA 59 HA 0.01 0.07 0.41 -0.75 4.34 4.07 2gcfA6 ALA 59 HB3 0.07 0.05 -0.01 -0.04 1.41 1.47 2gcfA6 VAL 60 H 0.03 0.54 -0.14 -0.55 8.24 8.12 2gcfA6 VAL 60 HA 0.02 0.07 0.79 -0.75 4.13 4.26 2gcfA6 VAL 60 HB 0.06 0.04 -0.09 -0.04 2.12 2.09 2gcfA6 VAL 60 HG13 0.07 0.01 -0.04 -0.04 0.97 0.96 2gcfA6 VAL 60 HG23 -0.03 -0.04 0.11 -0.04 0.95 0.95 2gcfA6 GLU 61 H -0.03 0.36 -0.03 -0.55 8.60 8.35 2gcfA6 GLU 61 HA -0.03 0.06 0.20 -0.75 4.29 3.77 2gcfA6 GLU 61 HB2 -0.03 0.10 0.12 -0.04 2.09 2.24 2gcfA6 GLU 61 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.94 2gcfA6 GLU 61 HG2 -0.13 0.08 -0.05 -0.04 2.34 2.20 2gcfA6 GLU 61 HG3 -0.08 -0.04 -0.07 -0.04 2.34 2.10 2gcfA6 ARG 62 H -0.02 0.50 -0.16 -0.55 8.46 8.23 2gcfA6 ARG 62 HA -0.02 -0.02 0.36 -0.75 4.34 3.90 2gcfA6 ARG 62 HB2 -0.02 0.00 0.07 -0.04 1.90 1.92 2gcfA6 ARG 62 HB3 -0.03 0.19 -0.12 -0.04 1.80 1.80 2gcfA6 ARG 62 HG2 -0.03 -0.07 0.00 -0.04 1.67 1.53 2gcfA6 ARG 62 HG3 -0.03 -0.03 -0.02 -0.04 1.67 1.56 2gcfA6 ARG 62 HD2 -0.05 0.10 -0.23 -0.04 3.22 3.01 2gcfA6 ARG 62 HD3 -0.07 -0.02 -0.78 -0.04 3.22 2.31 2gcfA6 ALA 63 H -0.06 0.48 -0.58 -0.55 8.40 7.69 2gcfA6 ALA 63 HA -0.19 0.10 0.77 -0.75 4.34 4.26 2gcfA6 ALA 63 HB3 -0.26 -0.01 0.03 -0.04 1.41 1.14 2gcfA6 GLY 64 H -0.04 0.52 -0.00 -0.55 8.43 8.36 2gcfA6 GLY 64 HA2 0.07 0.03 0.31 -0.51 4.01 3.91 2gcfA6 GLY 64 HA3 0.00 0.06 0.63 -0.51 4.01 4.19 2gcfA6 TYR 65 H 0.04 0.16 -0.23 -0.55 8.29 7.72 2gcfA6 TYR 65 HA 0.15 0.16 0.72 -0.75 4.56 4.84 2gcfA6 TYR 65 HB2 0.07 0.01 -0.06 -0.04 3.06 3.03 2gcfA6 TYR 65 HB3 0.09 0.10 -0.05 -0.04 2.98 3.08 2gcfA6 TYR 65 HD2 0.11 0.10 -0.48 -0.04 7.15 6.83 2gcfA6 TYR 65 HE2 0.12 -0.03 -0.06 -0.04 6.85 6.85 2gcfA6 HIS 66 H 0.28 0.59 0.11 -0.55 8.41 8.86 2gcfA6 HIS 66 HA 0.08 0.11 0.58 -0.75 4.63 4.64 2gcfA6 HIS 66 HB2 0.05 -0.06 -0.09 -0.04 3.26 3.12 2gcfA6 HIS 66 HB3 0.04 0.05 -0.11 -0.04 3.20 3.14 2gcfA6 HIS 66 HD2 0.09 0.03 -0.62 -0.04 6.97 6.43 2gcfA6 HIS 66 HE1 0.03 -0.01 -0.05 -0.04 7.75 7.67 2gcfA6 ALA 67 H -0.02 0.13 0.14 -0.55 8.40 8.10 2gcfA6 ALA 67 HA 0.06 0.18 0.65 -0.75 4.34 4.47 2gcfA6 ALA 67 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 2gcfA6 ARG 68 H 0.05 0.74 0.26 -0.55 8.46 8.95 2gcfA6 ARG 68 HA 0.04 0.09 0.69 -0.75 4.34 4.40 2gcfA6 ARG 68 HB2 0.03 -0.06 -0.20 -0.04 1.90 1.63 2gcfA6 ARG 68 HB3 0.02 -0.14 -0.38 -0.04 1.80 1.26 2gcfA6 ARG 68 HG2 0.00 -0.04 -0.17 -0.04 1.67 1.42 2gcfA6 ARG 68 HG3 0.01 0.08 -0.45 -0.04 1.67 1.26 2gcfA6 ARG 68 HD2 0.01 0.08 0.02 -0.04 3.22 3.29 2gcfA6 ARG 68 HD3 0.02 -0.05 -0.04 -0.04 3.22 3.11 2gcfA6 VAL 69 H 0.02 0.16 0.15 -0.55 8.24 8.03 2gcfA6 VAL 69 HA 0.02 0.05 0.71 -0.75 4.13 4.15 2gcfA6 VAL 69 HB 0.01 0.10 0.00 -0.04 2.12 2.19 2gcfA6 VAL 69 HG13 0.01 0.01 0.04 -0.04 0.97 0.99 2gcfA6 VAL 69 HG23 0.01 0.00 0.10 -0.04 0.95 1.03 2gcfA6 LEU 70 H 0.01 0.18 0.31 -0.55 8.37 8.33 2gcfA6 LEU 70 HA 0.00 0.15 0.80 -0.75 4.35 4.55 2gcfA6 LEU 70 HB2 0.00 -0.00 0.06 -0.04 1.64 1.66 2gcfA6 LEU 70 HB3 0.01 -0.03 0.01 -0.04 1.64 1.59 2gcfA6 LEU 70 HG 0.02 0.04 0.19 -0.04 1.64 1.85 2gcfA6 LEU 70 HD13 0.01 -0.00 -0.14 -0.04 0.93 0.76 2gcfA6 LEU 70 HD23 0.01 -0.01 -0.27 -0.04 0.89 0.59 2gcfA6 LYS 71 H 0.00 0.21 0.14 -0.55 8.42 8.22 2gcfA6 LYS 71 HA 0.00 0.07 0.52 -0.75 4.32 4.16 2gcfA6 LYS 71 HB2 0.00 0.15 -0.16 -0.04 1.87 1.82 2gcfA6 LYS 71 HB3 0.00 -0.03 -0.12 -0.04 1.79 1.60 2gcfA6 LYS 71 HG2 0.00 -0.02 -0.11 -0.04 1.46 1.30 2gcfA6 LYS 71 HG3 0.00 -0.05 -0.34 -0.04 1.46 1.03 2gcfA6 LYS 71 HD2 0.00 -0.03 -0.14 -0.04 1.69 1.48 2gcfA6 LYS 71 HD3 0.00 0.01 0.05 -0.04 1.68 1.70 2gcfA6 LYS 71 HE2 0.00 0.11 0.10 -0.04 2.99 3.17 2gcfA6 LYS 71 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 2gcfA6 GLN 72 H 0.00 0.39 0.20 -0.55 8.47 8.52 2gcfA6 GLN 72 HA -0.00 0.10 0.28 -0.75 4.36 3.98 2gcfA6 GLN 72 HB2 -0.00 0.09 0.05 -0.04 2.15 2.25 2gcfA6 GLN 72 HB3 0.00 -0.01 0.02 -0.04 2.02 1.99 2gcfA6 GLN 72 HG2 -0.00 -0.04 -0.01 -0.04 2.40 2.31 2gcfA6 GLN 72 HG3 -0.00 0.03 0.12 -0.04 2.39 2.49 2gcfA6 GLN 72 HE21 -0.00 0.03 0.04 -0.04 6.97 6.99 2gcfA6 GLN 72 HE22 -0.00 -0.00 0.00 -0.04 7.69 7.65 2gcfA6 GLN 73 H -0.00 0.25 0.03 -0.55 8.47 8.20 2gcfA6 GLN 73 HA 0.00 0.12 0.23 -0.75 4.36 3.95 2gcfA6 GLN 73 HB2 0.00 -0.03 -0.36 -0.04 2.15 1.72 2gcfA6 GLN 73 HB3 -0.00 0.01 0.03 -0.04 2.02 2.01 2gcfA6 GLN 73 HG2 0.00 -0.03 0.09 -0.04 2.40 2.42 2gcfA6 GLN 73 HG3 0.00 0.15 0.21 -0.04 2.39 2.72 2gcfA6 GLN 73 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.94 2gcfA6 GLN 73 HE22 -0.00 -0.00 0.01 -0.04 7.69 7.66