============================================================================= 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 16 1.000 9.179 -1.141 35.113 -99.200 -91.000 TRP 23 1.040 9.190 9.500 25.492 -99.200 -91.000 TRP6 23 1.020 9.155 7.497 26.811 -99.200 -91.000 PHE 39 1.000 -6.036 -0.512 28.079 -99.200 -91.000 HIS 43 0.900 -8.899 0.570 27.682 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 6gatA1 MET 1 HA -0.00 0.00 0.14 -0.75 4.52 3.90 6gatA1 MET 1 HB2 0.00 0.00 0.11 -0.04 2.15 2.23 6gatA1 MET 1 HB3 0.00 0.03 0.07 -0.04 2.03 2.09 6gatA1 MET 1 HG2 0.00 0.05 -0.10 -0.04 2.63 2.54 6gatA1 MET 1 HG3 0.00 -0.05 0.09 -0.04 2.56 2.56 6gatA1 MET 1 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 6gatA1 LYS 2 H 0.00 0.10 0.06 -0.55 8.42 8.02 6gatA1 LYS 2 HA 0.00 -0.02 0.42 -0.75 4.32 3.97 6gatA1 LYS 2 HB2 0.00 0.05 0.00 -0.04 1.87 1.89 6gatA1 LYS 2 HB3 0.00 -0.07 0.08 -0.04 1.79 1.77 6gatA1 LYS 2 HG2 0.00 -0.06 -0.12 -0.04 1.46 1.23 6gatA1 LYS 2 HG3 0.00 -0.11 -0.76 -0.04 1.46 0.56 6gatA1 LYS 2 HD2 -0.00 0.08 -0.12 -0.04 1.69 1.60 6gatA1 LYS 2 HD3 -0.00 -0.13 -0.13 -0.04 1.68 1.37 6gatA1 LYS 2 HE2 -0.00 -0.12 -0.06 -0.04 2.99 2.77 6gatA1 LYS 2 HE3 -0.00 0.00 -0.13 -0.04 2.99 2.82 6gatA1 ASN 3 H -0.00 1.80 0.10 -0.55 8.53 9.88 6gatA1 ASN 3 HA -0.01 -0.04 0.31 -0.75 4.76 4.27 6gatA1 ASN 3 HB2 -0.01 -0.09 -0.36 -0.04 2.88 2.38 6gatA1 ASN 3 HB3 -0.01 0.51 0.18 -0.04 2.79 3.43 6gatA1 ASN 3 HD21 -0.04 0.03 -0.06 -0.04 7.03 6.92 6gatA1 ASN 3 HD22 -0.05 0.15 -0.25 -0.04 7.74 7.55 6gatA1 GLY 4 H -0.01 0.11 0.04 -0.55 8.43 8.03 6gatA1 GLY 4 HA2 -0.01 0.04 0.30 -0.51 4.01 3.84 6gatA1 GLY 4 HA3 -0.01 -0.04 0.34 -0.51 4.01 3.80 6gatA1 GLU 5 H -0.00 0.09 0.22 -0.55 8.60 8.36 6gatA1 GLU 5 HA 0.00 -0.01 0.43 -0.75 4.29 3.96 6gatA1 GLU 5 HB2 0.00 -0.06 -0.06 -0.04 2.09 1.94 6gatA1 GLU 5 HB3 -0.00 -0.08 0.07 -0.04 1.99 1.94 6gatA1 GLU 5 HG2 0.02 -0.02 0.04 -0.04 2.34 2.33 6gatA1 GLU 5 HG3 0.02 0.04 0.06 -0.04 2.34 2.42 6gatA1 GLN 6 H -0.02 0.09 0.13 -0.55 8.47 8.13 6gatA1 GLN 6 HA -0.03 0.19 0.68 -0.75 4.36 4.44 6gatA1 GLN 6 HB2 -0.08 -0.25 0.13 -0.04 2.15 1.90 6gatA1 GLN 6 HB3 -0.08 0.03 0.03 -0.04 2.02 1.96 6gatA1 GLN 6 HG2 0.00 -0.09 -0.15 -0.04 2.40 2.13 6gatA1 GLN 6 HG3 0.00 -0.01 -0.02 -0.04 2.39 2.32 6gatA1 GLN 6 HE21 0.02 -0.17 -0.23 -0.04 6.97 6.55 6gatA1 GLN 6 HE22 0.01 0.03 -0.06 -0.04 7.69 7.64 6gatA1 ASN 7 H -0.03 0.00 -0.76 -0.55 8.53 7.20 6gatA1 ASN 7 HA -0.03 -0.08 0.38 -0.75 4.76 4.28 6gatA1 ASN 7 HB2 -0.02 -0.31 0.17 -0.04 2.88 2.67 6gatA1 ASN 7 HB3 -0.03 0.05 0.09 -0.04 2.79 2.86 6gatA1 ASN 7 HD21 -0.02 0.01 -0.00 -0.04 7.03 6.97 6gatA1 ASN 7 HD22 -0.02 -0.01 0.03 -0.04 7.74 7.70 6gatA1 GLY 8 H -0.03 0.03 0.12 -0.55 8.43 8.00 6gatA1 GLY 8 HA2 -0.04 -0.08 0.36 -0.51 4.01 3.74 6gatA1 GLY 8 HA3 -0.06 0.10 0.82 -0.51 4.01 4.36 6gatA1 PRO 9 HA -0.06 -0.06 0.34 -0.51 4.44 4.15 6gatA1 PRO 9 HB2 -0.01 0.00 0.02 -0.04 2.28 2.26 6gatA1 PRO 9 HB3 0.00 0.02 0.01 -0.04 2.02 2.02 6gatA1 PRO 9 HG2 -0.00 0.01 0.04 -0.04 2.03 2.04 6gatA1 PRO 9 HG3 -0.00 0.01 0.02 -0.04 2.03 2.01 6gatA1 PRO 9 HD2 -0.02 0.04 0.22 -0.04 3.68 3.88 6gatA1 PRO 9 HD3 -0.03 0.16 -0.03 -0.04 3.65 3.72 6gatA1 THR 10 H -0.21 0.05 0.11 -0.55 8.28 7.69 6gatA1 THR 10 HA -0.51 0.08 0.45 -0.75 4.39 3.65 6gatA1 THR 10 HB -1.10 -0.02 0.18 -0.04 4.32 3.34 6gatA1 THR 10 HG23 -2.22 -0.02 -0.06 -0.04 1.22 -1.12 6gatA1 THR 11 H -0.21 0.25 0.34 -0.55 8.28 8.11 6gatA1 THR 11 HA 0.17 0.22 0.71 -0.75 4.39 4.74 6gatA1 THR 11 HB 0.01 -0.01 0.10 -0.04 4.32 4.38 6gatA1 THR 11 HG23 0.17 0.01 -0.17 -0.04 1.22 1.18 6gatA1 CYS 12 H 0.31 0.61 -0.09 -0.55 8.50 8.78 6gatA1 CYS 12 HA 0.16 0.12 0.33 -0.75 4.58 4.43 6gatA1 CYS 12 HB2 0.22 0.27 0.15 -0.04 2.97 3.57 6gatA1 CYS 12 HB3 0.03 -0.28 0.20 -0.04 2.97 2.88 6gatA1 THR 13 H -0.03 0.49 0.36 -0.55 8.28 8.55 6gatA1 THR 13 HA -0.22 0.11 0.41 -0.75 4.39 3.94 6gatA1 THR 13 HB -0.08 -0.02 0.15 -0.04 4.32 4.32 6gatA1 THR 13 HG23 -0.06 0.03 0.14 -0.04 1.22 1.30 6gatA1 ASN 14 H -0.10 -0.21 -0.74 -0.55 8.53 6.93 6gatA1 ASN 14 HA -0.13 0.25 0.79 -0.75 4.76 4.92 6gatA1 ASN 14 HB2 -0.02 -0.18 0.06 -0.04 2.88 2.69 6gatA1 ASN 14 HB3 -0.03 0.03 -0.01 -0.04 2.79 2.74 6gatA1 ASN 14 HD21 0.01 0.06 -0.12 -0.04 7.03 6.94 6gatA1 ASN 14 HD22 0.02 -0.07 -0.10 -0.04 7.74 7.55 6gatA1 CYS 15 H -0.12 -0.09 0.05 -0.55 8.50 7.79 6gatA1 CYS 15 HA -0.00 0.28 0.76 -0.75 4.58 4.86 6gatA1 CYS 15 HB2 0.04 0.11 0.22 -0.04 2.97 3.30 6gatA1 CYS 15 HB3 -0.02 0.00 -0.11 -0.04 2.97 2.81 6gatA1 PHE 16 H -0.41 0.60 0.10 -0.55 8.34 8.08 6gatA1 PHE 16 HA 0.06 0.10 0.21 -0.75 4.62 4.24 6gatA1 PHE 16 HB2 0.03 0.18 -0.08 -0.04 3.15 3.24 6gatA1 PHE 16 HB3 0.03 -0.03 0.08 -0.04 3.06 3.10 6gatA1 PHE 16 HD2 0.02 0.02 -0.24 -0.04 7.28 7.04 6gatA1 PHE 16 HE2 0.01 -0.00 -0.09 -0.04 7.38 7.26 6gatA1 PHE 16 HZ 0.01 -0.01 -0.07 -0.04 7.32 7.21 6gatA1 THR 17 H 0.12 -0.12 -0.85 -0.55 8.28 6.87 6gatA1 THR 17 HA 0.11 0.06 0.42 -0.75 4.39 4.23 6gatA1 THR 17 HB 0.05 -0.21 0.11 -0.04 4.32 4.23 6gatA1 THR 17 HG23 -0.05 -0.03 -0.06 -0.04 1.22 1.04 6gatA1 GLN 18 H 0.12 0.06 0.29 -0.55 8.47 8.39 6gatA1 GLN 18 HA 0.43 0.34 0.85 -0.75 4.36 5.22 6gatA1 GLN 18 HB2 0.12 -0.06 0.10 -0.04 2.15 2.26 6gatA1 GLN 18 HB3 0.16 0.00 0.06 -0.04 2.02 2.21 6gatA1 GLN 18 HG2 0.15 0.05 -0.07 -0.04 2.40 2.50 6gatA1 GLN 18 HG3 0.15 0.16 0.02 -0.04 2.39 2.68 6gatA1 GLN 18 HE21 0.05 -0.04 -0.00 -0.04 6.97 6.94 6gatA1 GLN 18 HE22 0.09 0.06 0.01 -0.04 7.69 7.81 6gatA1 THR 19 H 0.05 -0.06 0.15 -0.55 8.28 7.88 6gatA1 THR 19 HA 0.02 0.18 0.80 -0.75 4.39 4.64 6gatA1 THR 19 HB -0.02 -0.01 0.14 -0.04 4.32 4.39 6gatA1 THR 19 HG23 -0.02 0.00 -0.04 -0.04 1.22 1.12 6gatA1 THR 20 H -0.18 0.31 0.12 -0.55 8.28 7.98 6gatA1 THR 20 HA -0.24 0.10 0.54 -0.75 4.39 4.04 6gatA1 THR 20 HB -0.54 0.06 -0.11 -0.04 4.32 3.70 6gatA1 THR 20 HG23 -1.79 0.04 -0.31 -0.04 1.22 -0.87 6gatA1 PRO 21 HA -0.10 0.09 0.41 -0.51 4.44 4.34 6gatA1 PRO 21 HB2 -0.07 0.05 0.01 -0.04 2.28 2.23 6gatA1 PRO 21 HB3 -0.07 0.04 0.12 -0.04 2.02 2.06 6gatA1 PRO 21 HG2 -0.12 0.01 0.08 -0.04 2.03 1.97 6gatA1 PRO 21 HG3 -0.08 0.06 0.08 -0.04 2.03 2.05 6gatA1 PRO 21 HD2 -0.20 0.02 0.27 -0.04 3.68 3.73 6gatA1 PRO 21 HD3 -0.12 0.16 0.14 -0.04 3.65 3.79 6gatA1 VAL 22 H -0.33 0.04 -0.33 -0.55 8.24 7.08 6gatA1 VAL 22 HA -0.12 0.12 0.45 -0.75 4.13 3.82 6gatA1 VAL 22 HB -0.05 0.17 -0.18 -0.04 2.12 2.02 6gatA1 VAL 22 HG13 -0.07 -0.04 -0.19 -0.04 0.97 0.63 6gatA1 VAL 22 HG23 0.03 0.04 -0.03 -0.04 0.95 0.94 6gatA1 TRP 23 H 0.13 0.18 0.10 -0.55 7.97 7.84 6gatA1 TRP 23 HA 0.00 0.07 0.78 -0.75 4.62 4.72 6gatA1 TRP 23 HB2 0.00 -0.02 0.11 -0.04 3.23 3.28 6gatA1 TRP 23 HB3 0.00 0.09 0.00 -0.04 3.23 3.28 6gatA1 TRP 23 HD1 0.00 -0.00 -0.02 -0.04 7.22 7.16 6gatA1 TRP 23 HE1 0.01 0.04 -0.03 -0.04 10.20 10.17 6gatA1 TRP 23 HE3 -0.00 0.17 -0.36 -0.04 7.59 7.35 6gatA1 TRP 23 HZ2 0.01 0.20 0.01 -0.04 7.44 7.62 6gatA1 TRP 23 HZ3 -0.01 -0.22 -0.38 -0.04 7.13 6.48 6gatA1 TRP 23 HH2 0.01 0.26 -0.03 -0.04 7.19 7.39 6gatA1 ARG 24 H 0.25 0.61 0.23 -0.55 8.46 8.99 6gatA1 ARG 24 HA 0.10 0.16 0.76 -0.75 4.34 4.60 6gatA1 ARG 24 HB2 0.09 0.02 -0.05 -0.04 1.90 1.92 6gatA1 ARG 24 HB3 0.06 0.02 0.11 -0.04 1.80 1.94 6gatA1 ARG 24 HG2 0.03 -0.06 -0.32 -0.04 1.67 1.28 6gatA1 ARG 24 HG3 0.03 -0.06 -0.01 -0.04 1.67 1.59 6gatA1 ARG 24 HD2 0.03 0.03 -0.05 -0.04 3.22 3.19 6gatA1 ARG 24 HD3 0.04 0.06 -0.04 -0.04 3.22 3.24 6gatA1 ARG 25 H 0.06 0.21 0.18 -0.55 8.46 8.36 6gatA1 ARG 25 HA 0.05 0.25 0.78 -0.75 4.34 4.67 6gatA1 ARG 25 HB2 0.03 -0.02 -0.08 -0.04 1.90 1.79 6gatA1 ARG 25 HB3 0.02 -0.01 0.01 -0.04 1.80 1.78 6gatA1 ARG 25 HG2 0.06 0.19 -0.37 -0.04 1.67 1.51 6gatA1 ARG 25 HG3 0.06 -0.03 -0.37 -0.04 1.67 1.28 6gatA1 ARG 25 HD2 0.02 -0.02 -0.10 -0.04 3.22 3.08 6gatA1 ARG 25 HD3 0.01 0.04 -0.12 -0.04 3.22 3.12 6gatA1 ASN 26 H 0.02 0.24 0.19 -0.55 8.53 8.43 6gatA1 ASN 26 HA 0.02 0.29 0.90 -0.75 4.76 5.22 6gatA1 ASN 26 HB2 0.02 0.06 -0.11 -0.04 2.88 2.82 6gatA1 ASN 26 HB3 0.01 -0.18 0.10 -0.04 2.79 2.68 6gatA1 ASN 26 HD21 0.01 -0.09 -0.06 -0.04 7.03 6.85 6gatA1 ASN 26 HD22 0.01 0.08 -0.04 -0.04 7.74 7.75 6gatA1 PRO 27 HA 0.01 0.08 0.29 -0.51 4.44 4.30 6gatA1 PRO 27 HB2 0.01 0.03 0.00 -0.04 2.28 2.28 6gatA1 PRO 27 HB3 0.00 0.05 0.14 -0.04 2.02 2.17 6gatA1 PRO 27 HG2 0.01 0.07 0.08 -0.04 2.03 2.14 6gatA1 PRO 27 HG3 0.01 0.06 0.09 -0.04 2.03 2.14 6gatA1 PRO 27 HD2 0.01 0.11 0.19 -0.04 3.68 3.96 6gatA1 PRO 27 HD3 0.01 0.19 0.19 -0.04 3.65 4.00 6gatA1 GLU 28 H 0.01 -0.07 -1.19 -0.55 8.60 6.80 6gatA1 GLU 28 HA 0.00 0.20 0.77 -0.75 4.29 4.50 6gatA1 GLU 28 HB2 0.00 -0.09 0.02 -0.04 2.09 1.98 6gatA1 GLU 28 HB3 -0.00 0.04 0.05 -0.04 1.99 2.03 6gatA1 GLU 28 HG2 0.00 0.07 -0.06 -0.04 2.34 2.31 6gatA1 GLU 28 HG3 0.00 -0.07 -0.19 -0.04 2.34 2.04 6gatA1 GLY 29 H 0.00 0.78 0.27 -0.55 8.43 8.94 6gatA1 GLY 29 HA2 -0.00 -0.01 0.29 -0.51 4.01 3.78 6gatA1 GLY 29 HA3 -0.01 0.16 0.65 -0.51 4.01 4.30 6gatA1 GLN 30 H -0.00 -0.07 -0.02 -0.55 8.47 7.83 6gatA1 GLN 30 HA -0.02 0.22 0.64 -0.75 4.36 4.44 6gatA1 GLN 30 HB2 -0.00 -0.09 -0.01 -0.04 2.15 2.00 6gatA1 GLN 30 HB3 -0.02 0.07 0.04 -0.04 2.02 2.07 6gatA1 GLN 30 HG2 -0.01 0.11 -0.12 -0.04 2.40 2.33 6gatA1 GLN 30 HG3 -0.00 -0.15 -0.10 -0.04 2.39 2.09 6gatA1 GLN 30 HE21 -0.01 0.04 -0.02 -0.04 6.97 6.93 6gatA1 GLN 30 HE22 -0.01 -0.00 -0.03 -0.04 7.69 7.61 6gatA1 PRO 31 HA 0.01 0.16 0.52 -0.51 4.44 4.62 6gatA1 PRO 31 HB2 -0.21 -0.03 -0.07 -0.04 2.28 1.93 6gatA1 PRO 31 HB3 -0.16 0.08 0.09 -0.04 2.02 1.99 6gatA1 PRO 31 HG2 -0.10 0.01 0.16 -0.04 2.03 2.06 6gatA1 PRO 31 HG3 -0.14 0.13 0.12 -0.04 2.03 2.10 6gatA1 PRO 31 HD2 -0.05 0.03 0.28 -0.04 3.68 3.90 6gatA1 PRO 31 HD3 -0.06 0.26 0.28 -0.04 3.65 4.10 6gatA1 LEU 32 H 0.18 0.57 0.25 -0.55 8.37 8.82 6gatA1 LEU 32 HA 0.15 -0.08 0.81 -0.75 4.35 4.48 6gatA1 LEU 32 HB2 0.10 0.04 -0.17 -0.04 1.64 1.57 6gatA1 LEU 32 HB3 0.08 -0.13 -0.05 -0.04 1.64 1.49 6gatA1 LEU 32 HG 0.05 0.14 -0.80 -0.04 1.64 0.98 6gatA1 LEU 32 HD13 0.04 -0.00 -0.26 -0.04 0.93 0.66 6gatA1 LEU 32 HD23 0.02 0.01 -0.07 -0.04 0.89 0.81 6gatA1 CYS 33 H 0.16 -0.03 0.15 -0.55 8.50 8.23 6gatA1 CYS 33 HA -0.21 0.26 0.50 -0.75 4.58 4.38 6gatA1 CYS 33 HB2 -0.26 0.09 0.15 -0.04 2.97 2.91 6gatA1 CYS 33 HB3 0.02 0.08 0.12 -0.04 2.97 3.14 6gatA1 ASN 34 H -0.24 0.22 0.22 -0.55 8.53 8.19 6gatA1 ASN 34 HA -0.02 0.14 0.45 -0.75 4.76 4.57 6gatA1 ASN 34 HB2 -0.05 0.04 0.04 -0.04 2.88 2.87 6gatA1 ASN 34 HB3 -0.14 0.19 0.16 -0.04 2.79 2.96 6gatA1 ASN 34 HD21 -0.18 -0.02 0.15 -0.04 7.03 6.94 6gatA1 ASN 34 HD22 -0.11 0.05 0.09 -0.04 7.74 7.73 6gatA1 ALA 35 H -0.06 0.10 -0.04 -0.55 8.40 7.85 6gatA1 ALA 35 HA 0.03 0.13 0.40 -0.75 4.34 4.15 6gatA1 ALA 35 HB3 -0.02 0.03 0.09 -0.04 1.41 1.46 6gatA1 CYS 36 H 0.01 0.04 -0.19 -0.55 8.50 7.82 6gatA1 CYS 36 HA 0.08 0.08 0.37 -0.75 4.58 4.35 6gatA1 CYS 36 HB2 0.04 -0.06 0.04 -0.04 2.97 2.95 6gatA1 CYS 36 HB3 0.04 0.09 -0.04 -0.04 2.97 3.03 6gatA1 GLY 37 H 0.05 0.30 -0.37 -0.55 8.43 7.86 6gatA1 GLY 37 HA2 0.06 0.03 0.30 -0.51 4.01 3.89 6gatA1 GLY 37 HA3 0.05 0.08 0.23 -0.51 4.01 3.86 6gatA1 LEU 38 H 0.05 0.57 -0.22 -0.55 8.37 8.23 6gatA1 LEU 38 HA 0.04 0.05 0.45 -0.75 4.35 4.14 6gatA1 LEU 38 HB2 0.07 0.01 0.22 -0.04 1.64 1.90 6gatA1 LEU 38 HB3 0.06 -0.03 -0.00 -0.04 1.64 1.62 6gatA1 LEU 38 HG 0.02 0.05 0.08 -0.04 1.64 1.75 6gatA1 LEU 38 HD13 0.01 -0.04 -0.09 -0.04 0.93 0.78 6gatA1 LEU 38 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 6gatA1 PHE 39 H 0.19 0.78 0.11 -0.55 8.34 8.87 6gatA1 PHE 39 HA 0.16 0.04 0.44 -0.75 4.62 4.51 6gatA1 PHE 39 HB2 -0.04 -0.03 0.09 -0.04 3.15 3.12 6gatA1 PHE 39 HB3 -0.05 -0.05 0.06 -0.04 3.06 2.98 6gatA1 PHE 39 HD2 -0.14 0.00 -0.26 -0.04 7.28 6.84 6gatA1 PHE 39 HE2 -0.36 0.07 -0.06 -0.04 7.38 7.00 6gatA1 PHE 39 HZ -0.55 0.03 -0.02 -0.04 7.32 6.73 6gatA1 LEU 40 H 0.23 0.51 0.02 -0.55 8.37 8.58 6gatA1 LEU 40 HA 0.23 0.02 0.38 -0.75 4.35 4.22 6gatA1 LEU 40 HB2 0.13 -0.11 0.11 -0.04 1.64 1.72 6gatA1 LEU 40 HB3 0.09 0.05 0.04 -0.04 1.64 1.78 6gatA1 LEU 40 HG 0.07 0.00 -0.17 -0.04 1.64 1.51 6gatA1 LEU 40 HD13 0.10 0.01 -0.11 -0.04 0.93 0.88 6gatA1 LEU 40 HD23 0.04 -0.02 -0.13 -0.04 0.89 0.75 6gatA1 LYS 41 H 0.06 0.39 -0.23 -0.55 8.42 8.09 6gatA1 LYS 41 HA 0.01 -0.01 0.39 -0.75 4.32 3.95 6gatA1 LYS 41 HB2 0.02 0.00 0.19 -0.04 1.87 2.05 6gatA1 LYS 41 HB3 0.01 0.08 0.15 -0.04 1.79 1.99 6gatA1 LYS 41 HG2 -0.01 0.01 -0.12 -0.04 1.46 1.31 6gatA1 LYS 41 HG3 0.00 -0.06 0.07 -0.04 1.46 1.43 6gatA1 LYS 41 HD2 0.01 0.00 0.04 -0.04 1.69 1.70 6gatA1 LYS 41 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 6gatA1 LYS 41 HE2 0.00 -0.02 0.03 -0.04 2.99 2.96 6gatA1 LYS 41 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 6gatA1 LEU 42 H -0.02 0.42 -0.24 -0.55 8.37 7.99 6gatA1 LEU 42 HA -0.11 0.01 0.45 -0.75 4.35 3.94 6gatA1 LEU 42 HB2 -0.10 0.05 0.18 -0.04 1.64 1.73 6gatA1 LEU 42 HB3 -0.28 -0.08 0.01 -0.04 1.64 1.26 6gatA1 LEU 42 HG -0.03 0.04 0.11 -0.04 1.64 1.71 6gatA1 LEU 42 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.79 6gatA1 LEU 42 HD23 -0.07 -0.02 0.02 -0.04 0.89 0.77 6gatA1 HIS 43 H -0.09 0.64 -0.07 -0.55 8.41 8.34 6gatA1 HIS 43 HA -0.21 0.07 0.68 -0.75 4.63 4.42 6gatA1 HIS 43 HB2 -0.43 0.08 0.15 -0.04 3.26 3.03 6gatA1 HIS 43 HB3 -0.14 -0.06 0.05 -0.04 3.20 3.00 6gatA1 HIS 43 HD2 -0.09 -0.02 0.00 -0.04 6.97 6.82 6gatA1 HIS 43 HE1 -0.48 -0.05 -0.02 -0.04 7.75 7.15 6gatA1 GLY 44 H 0.03 0.73 0.11 -0.55 8.43 8.76 6gatA1 GLY 44 HA2 0.03 -0.01 0.32 -0.51 4.01 3.84 6gatA1 GLY 44 HA3 0.01 0.06 0.45 -0.51 4.01 4.01 6gatA1 VAL 45 H 0.12 0.12 -0.29 -0.55 8.24 7.64 6gatA1 VAL 45 HA 0.06 0.09 0.78 -0.75 4.13 4.30 6gatA1 VAL 45 HB 0.07 -0.05 0.04 -0.04 2.12 2.14 6gatA1 VAL 45 HG13 0.04 0.01 -0.21 -0.04 0.97 0.77 6gatA1 VAL 45 HG23 0.15 -0.01 -0.07 -0.04 0.95 0.98 6gatA1 VAL 46 H 0.05 0.09 0.10 -0.55 8.24 7.93 6gatA1 VAL 46 HA 0.05 0.01 0.33 -0.75 4.13 3.76 6gatA1 VAL 46 HB 0.02 -0.01 0.04 -0.04 2.12 2.13 6gatA1 VAL 46 HG13 0.03 0.01 0.06 -0.04 0.97 1.03 6gatA1 VAL 46 HG23 0.03 0.01 -0.01 -0.04 0.95 0.94 6gatA1 ARG 47 H 0.01 0.12 0.16 -0.55 8.46 8.20 6gatA1 ARG 47 HA -0.03 0.22 0.76 -0.75 4.34 4.55 6gatA1 ARG 47 HB2 -0.04 0.17 -0.16 -0.04 1.90 1.82 6gatA1 ARG 47 HB3 -0.13 -0.10 -0.01 -0.04 1.80 1.51 6gatA1 ARG 47 HG2 -0.56 -0.09 -0.21 -0.04 1.67 0.77 6gatA1 ARG 47 HG3 -0.28 0.08 -0.37 -0.04 1.67 1.05 6gatA1 ARG 47 HD2 -0.50 0.09 -0.02 -0.04 3.22 2.74 6gatA1 ARG 47 HD3 -2.12 -0.05 -0.07 -0.04 3.22 0.94 6gatA1 PRO 48 HA -0.03 0.04 0.40 -0.51 4.44 4.34 6gatA1 PRO 48 HB2 -0.07 0.00 0.20 -0.04 2.28 2.38 6gatA1 PRO 48 HB3 -0.03 0.05 0.13 -0.04 2.02 2.12 6gatA1 PRO 48 HG2 -0.04 0.07 0.09 -0.04 2.03 2.10 6gatA1 PRO 48 HG3 -0.02 0.06 0.08 -0.04 2.03 2.11 6gatA1 PRO 48 HD2 -0.09 0.13 0.16 -0.04 3.68 3.84 6gatA1 PRO 48 HD3 -0.02 0.18 0.11 -0.04 3.65 3.88 6gatA1 LEU 49 H -0.03 0.22 0.38 -0.55 8.37 8.40 6gatA1 LEU 49 HA -0.07 0.02 0.42 -0.75 4.35 3.97 6gatA1 LEU 49 HB2 0.03 -0.01 0.12 -0.04 1.64 1.74 6gatA1 LEU 49 HB3 0.03 -0.01 0.20 -0.04 1.64 1.82 6gatA1 LEU 49 HG -0.02 0.08 0.27 -0.04 1.64 1.93 6gatA1 LEU 49 HD13 0.02 0.01 0.16 -0.04 0.93 1.07 6gatA1 LEU 49 HD23 -0.04 -0.03 0.04 -0.04 0.89 0.82 6gatA1 SER 50 H -0.03 -0.07 -0.84 -0.55 8.46 6.97 6gatA1 SER 50 HA -0.01 0.08 0.32 -0.75 4.49 4.12 6gatA1 SER 50 HB2 -0.01 -0.07 0.05 -0.04 3.95 3.88 6gatA1 SER 50 HB3 -0.03 0.03 -0.05 -0.04 3.93 3.84 6gatA1 LEU 51 H -0.07 0.29 -0.63 -0.55 8.37 7.41 6gatA1 LEU 51 HA -0.05 0.05 0.50 -0.75 4.35 4.10 6gatA1 LEU 51 HB2 -0.14 -0.06 0.04 -0.04 1.64 1.45 6gatA1 LEU 51 HB3 -0.10 -0.05 0.00 -0.04 1.64 1.45 6gatA1 LEU 51 HG -0.09 0.01 0.02 -0.04 1.64 1.54 6gatA1 LEU 51 HD13 -0.23 -0.02 -0.02 -0.04 0.93 0.62 6gatA1 LEU 51 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.77 6gatA1 LYS 52 H -0.05 0.14 -0.05 -0.55 8.42 7.91 6gatA1 LYS 52 HA -0.03 -0.10 0.37 -0.75 4.32 3.80 6gatA1 LYS 52 HB2 -0.02 -0.12 0.19 -0.04 1.87 1.88 6gatA1 LYS 52 HB3 0.01 0.17 0.10 -0.04 1.79 2.03 6gatA1 LYS 52 HG2 -0.00 -0.11 0.18 -0.04 1.46 1.49 6gatA1 LYS 52 HG3 0.03 -0.11 0.10 -0.04 1.46 1.44 6gatA1 LYS 52 HD2 0.05 0.03 -0.18 -0.04 1.69 1.54 6gatA1 LYS 52 HD3 0.02 -0.05 -0.44 -0.04 1.68 1.17 6gatA1 LYS 52 HE2 0.05 -0.11 -0.01 -0.04 2.99 2.88 6gatA1 LYS 52 HE3 0.12 0.30 -0.00 -0.04 2.99 3.36 6gatA1 THR 53 H -0.01 0.13 0.26 -0.55 8.28 8.11 6gatA1 THR 53 HA -0.00 0.18 0.72 -0.75 4.39 4.53 6gatA1 THR 53 HB -0.01 0.19 0.05 -0.04 4.32 4.50 6gatA1 THR 53 HG23 -0.02 0.03 0.06 -0.04 1.22 1.25 6gatA1 ASP 54 H -0.00 0.20 0.17 -0.55 8.40 8.22 6gatA1 ASP 54 HA 0.01 0.12 0.68 -0.75 4.63 4.69 6gatA1 ASP 54 HB2 0.00 0.00 0.10 -0.04 2.71 2.78 6gatA1 ASP 54 HB3 0.01 0.00 0.16 -0.04 2.70 2.83 6gatA1 VAL 55 H -0.01 0.04 -0.25 -0.55 8.24 7.47 6gatA1 VAL 55 HA -0.01 0.17 0.86 -0.75 4.13 4.39 6gatA1 VAL 55 HB -0.01 -0.03 0.06 -0.04 2.12 2.11 6gatA1 VAL 55 HG13 -0.01 -0.00 -0.18 -0.04 0.97 0.74 6gatA1 VAL 55 HG23 -0.00 -0.01 -0.12 -0.04 0.95 0.78 6gatA1 ILE 56 H -0.02 0.19 0.10 -0.55 8.25 7.98 6gatA1 ILE 56 HA -0.02 0.14 0.85 -0.75 4.18 4.39 6gatA1 ILE 56 HB -0.03 -0.01 0.05 -0.04 1.89 1.86 6gatA1 ILE 56 HG12 -0.05 0.02 -0.10 -0.04 1.49 1.32 6gatA1 ILE 56 HG13 -0.03 -0.03 -0.30 -0.04 1.21 0.80 6gatA1 ILE 56 HG23 -0.04 0.00 -0.10 -0.04 0.93 0.75 6gatA1 ILE 56 HD13 -0.07 -0.01 -0.12 -0.04 0.88 0.65 6gatA1 LYS 57 H -0.02 0.14 0.10 -0.55 8.42 8.09 6gatA1 LYS 57 HA -0.01 0.06 0.52 -0.75 4.32 4.13 6gatA1 LYS 57 HB2 -0.01 0.01 0.07 -0.04 1.87 1.90 6gatA1 LYS 57 HB3 -0.01 -0.03 0.10 -0.04 1.79 1.82 6gatA1 LYS 57 HG2 -0.01 0.10 -0.30 -0.04 1.46 1.21 6gatA1 LYS 57 HG3 -0.01 -0.00 -0.00 -0.04 1.46 1.41 6gatA1 LYS 57 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 6gatA1 LYS 57 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.55 6gatA1 LYS 57 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 6gatA1 LYS 57 HE3 -0.00 0.04 -0.07 -0.04 2.99 2.92 6gatA1 LYS 58 H -0.01 0.13 0.19 -0.55 8.42 8.17 6gatA1 LYS 58 HA -0.02 0.04 0.60 -0.75 4.32 4.19 6gatA1 LYS 58 HB2 -0.01 -0.05 0.18 -0.04 1.87 1.96 6gatA1 LYS 58 HB3 -0.01 0.10 0.03 -0.04 1.79 1.86 6gatA1 LYS 58 HG2 -0.02 0.00 -0.00 -0.04 1.46 1.40 6gatA1 LYS 58 HG3 -0.01 0.06 0.05 -0.04 1.46 1.51 6gatA1 LYS 58 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 6gatA1 LYS 58 HD3 -0.01 0.01 0.01 -0.04 1.68 1.66 6gatA1 LYS 58 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.93 6gatA1 LYS 58 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 6gatA1 ARG 59 H -0.01 0.11 0.20 -0.55 8.46 8.20 6gatA1 ARG 59 HA -0.01 0.10 0.66 -0.75 4.34 4.34 6gatA1 ARG 59 HB2 -0.01 0.12 0.05 -0.04 1.90 2.03 6gatA1 ARG 59 HB3 -0.00 -0.10 0.14 -0.04 1.80 1.80 6gatA1 ARG 59 HG2 -0.01 0.07 -0.05 -0.04 1.67 1.63 6gatA1 ARG 59 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.66 6gatA1 ARG 59 HD2 -0.00 -0.00 -0.06 -0.04 3.22 3.11 6gatA1 ARG 59 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 6gatA1 ASN 60 H -0.00 0.04 0.10 -0.55 8.53 8.12 6gatA1 ASN 60 HA -0.00 0.14 0.45 -0.75 4.76 4.58 6gatA1 ASN 60 HB2 -0.00 -0.00 -0.02 -0.04 2.88 2.81 6gatA1 ASN 60 HB3 -0.00 0.00 0.15 -0.04 2.79 2.90 6gatA1 ASN 60 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 6gatA1 ASN 60 HD22 -0.00 0.02 0.01 -0.04 7.74 7.73 6gatA1 ARG 61 H -0.00 0.21 0.13 -0.55 8.46 8.25 6gatA1 ARG 61 HA -0.00 0.11 0.64 -0.75 4.34 4.34 6gatA1 ARG 61 HB2 -0.00 -0.03 -0.03 -0.04 1.90 1.79 6gatA1 ARG 61 HB3 -0.00 0.00 -0.09 -0.04 1.80 1.67 6gatA1 ARG 61 HG2 -0.01 0.07 0.03 -0.04 1.67 1.72 6gatA1 ARG 61 HG3 -0.01 0.06 -0.52 -0.04 1.67 1.16 6gatA1 ARG 61 HD2 -0.01 -0.03 -0.05 -0.04 3.22 3.10 6gatA1 ARG 61 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.14 6gatA1 ASN 62 H -0.00 0.17 0.04 -0.55 8.53 8.20 6gatA1 ASN 62 HA -0.00 0.09 0.51 -0.75 4.76 4.60 6gatA1 ASN 62 HB2 -0.00 -0.02 0.13 -0.04 2.88 2.95 6gatA1 ASN 62 HB3 -0.00 -0.01 0.16 -0.04 2.79 2.90 6gatA1 ASN 62 HD21 -0.00 -0.01 0.00 -0.04 7.03 6.98 6gatA1 ASN 62 HD22 -0.00 0.02 -0.02 -0.04 7.74 7.70 6gatA1 SER 63 H -0.00 0.30 0.25 -0.55 8.46 8.46 6gatA1 SER 63 HA -0.00 -0.05 0.29 -0.75 4.49 3.98 6gatA1 SER 63 HB2 -0.00 -0.01 0.15 -0.04 3.95 4.05 6gatA1 SER 63 HB3 -0.00 -0.01 0.23 -0.04 3.93 4.11 6gatA1 ALA 64 H -0.00 0.16 0.37 -0.55 8.40 8.39 6gatA1 ALA 64 HA -0.00 0.06 0.32 -0.75 4.34 3.97 6gatA1 ALA 64 HB3 -0.00 0.00 0.20 -0.04 1.41 1.57 6gatA1 ASN 65 H 0.00 0.04 0.12 -0.55 8.53 8.14 6gatA1 ASN 65 HA 0.00 -0.00 0.31 -0.75 4.76 4.32 6gatA1 ASN 65 HB2 0.00 -0.06 0.11 -0.04 2.88 2.89 6gatA1 ASN 65 HB3 0.00 -0.05 -0.39 -0.04 2.79 2.31 6gatA1 ASN 65 HD21 0.00 -0.05 -0.05 -0.04 7.03 6.89 6gatA1 ASN 65 HD22 0.00 0.00 -0.03 -0.04 7.74 7.67 6gatA1 SER 66 H 0.00 0.08 0.07 -0.55 8.46 8.06 6gatA1 SER 66 HA 0.00 0.26 0.66 -0.75 4.49 4.66 6gatA1 SER 66 HB2 0.00 0.04 -0.00 -0.04 3.95 3.95 6gatA1 SER 66 HB3 0.00 -0.05 -0.02 -0.04 3.93 3.82