============================================================================= 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. TRP 18 1.040 -7.693 7.599 7.460 -99.200 -91.000 TRP6 18 1.020 -9.548 6.121 7.126 -99.200 -91.000 TYR 34 0.840 -14.663 -0.151 -7.969 -99.200 -91.000 TYR 35 0.840 -19.072 6.410 -5.253 -99.200 -91.000 HIS 38 0.900 -16.298 -0.182 -12.036 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gatA1 LYS 1 HA 0.02 -0.10 0.24 -0.75 4.32 3.72 1gatA1 LYS 1 HB2 -0.01 0.03 0.12 -0.04 1.87 1.96 1gatA1 LYS 1 HB3 -0.02 0.00 0.06 -0.04 1.79 1.79 1gatA1 LYS 1 HG2 0.01 -0.01 0.07 -0.04 1.46 1.48 1gatA1 LYS 1 HG3 -0.00 0.03 0.04 -0.04 1.46 1.49 1gatA1 LYS 1 HD2 -0.00 0.04 0.02 -0.04 1.69 1.70 1gatA1 LYS 1 HD3 0.01 -0.07 0.03 -0.04 1.68 1.61 1gatA1 LYS 1 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1gatA1 LYS 1 HE3 0.01 -0.00 0.03 -0.04 2.99 2.98 1gatA1 ARG 2 H 0.05 0.13 0.09 -0.55 8.46 8.17 1gatA1 ARG 2 HA -0.17 0.24 0.78 -0.75 4.34 4.43 1gatA1 ARG 2 HB2 0.25 -0.01 0.13 -0.04 1.90 2.23 1gatA1 ARG 2 HB3 -0.09 0.02 0.22 -0.04 1.80 1.90 1gatA1 ARG 2 HG2 0.28 -0.04 0.00 -0.04 1.67 1.88 1gatA1 ARG 2 HG3 -0.68 -0.03 0.02 -0.04 1.67 0.94 1gatA1 ARG 2 HD2 -0.13 0.26 -0.46 -0.04 3.22 2.86 1gatA1 ARG 2 HD3 0.02 -0.01 -0.40 -0.04 3.22 2.79 1gatA1 ALA 3 H -0.00 0.09 -0.36 -0.55 8.40 7.58 1gatA1 ALA 3 HA 0.04 0.03 0.46 -0.75 4.34 4.11 1gatA1 ALA 3 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1gatA1 GLY 4 H -0.00 0.20 0.16 -0.55 8.43 8.24 1gatA1 GLY 4 HA2 -0.03 -0.02 0.30 -0.51 4.01 3.75 1gatA1 GLY 4 HA3 -0.06 0.22 0.79 -0.51 4.01 4.45 1gatA1 THR 5 H -0.18 0.40 -0.32 -0.55 8.28 7.64 1gatA1 THR 5 HA -0.32 0.06 0.41 -0.75 4.39 3.78 1gatA1 THR 5 HB -0.89 0.13 0.26 -0.04 4.32 3.78 1gatA1 THR 5 HG23 -1.86 -0.01 -0.11 -0.04 1.22 -0.80 1gatA1 VAL 6 H -0.10 0.38 0.30 -0.55 8.24 8.28 1gatA1 VAL 6 HA 0.16 0.08 0.37 -0.75 4.13 3.98 1gatA1 VAL 6 HB 0.06 -0.02 -0.09 -0.04 2.12 2.02 1gatA1 VAL 6 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 1gatA1 VAL 6 HG23 -0.01 -0.01 0.08 -0.04 0.95 0.97 1gatA1 CYS 7 H 0.41 0.50 -0.01 -0.55 8.50 8.85 1gatA1 CYS 7 HA 0.37 0.48 0.57 -0.75 4.58 5.25 1gatA1 CYS 7 HB2 0.30 0.24 0.24 -0.04 2.97 3.71 1gatA1 CYS 7 HB3 0.15 -0.31 0.22 -0.04 2.97 2.98 1gatA1 SER 8 H 0.09 0.46 0.20 -0.55 8.46 8.66 1gatA1 SER 8 HA 0.03 0.11 0.36 -0.75 4.49 4.24 1gatA1 SER 8 HB2 0.03 -0.06 -0.06 -0.04 3.95 3.81 1gatA1 SER 8 HB3 0.01 0.02 0.08 -0.04 3.93 4.00 1gatA1 ASN 9 H 0.08 -0.12 -0.56 -0.55 8.53 7.38 1gatA1 ASN 9 HA 0.04 0.24 0.77 -0.75 4.76 5.05 1gatA1 ASN 9 HB2 0.06 -0.15 0.05 -0.04 2.88 2.80 1gatA1 ASN 9 HB3 0.05 0.03 -0.01 -0.04 2.79 2.83 1gatA1 ASN 9 HD21 0.00 0.06 -0.05 -0.04 7.03 7.01 1gatA1 ASN 9 HD22 0.12 -0.03 0.01 -0.04 7.74 7.80 1gatA1 CYS 10 H 0.06 -0.03 -0.02 -0.55 8.50 7.97 1gatA1 CYS 10 HA 0.01 0.26 0.75 -0.75 4.58 4.85 1gatA1 CYS 10 HB2 -0.01 -0.01 0.14 -0.04 2.97 3.05 1gatA1 CYS 10 HB3 -0.00 0.06 -0.27 -0.04 2.97 2.73 1gatA1 GLN 11 H 0.06 0.59 0.10 -0.55 8.47 8.67 1gatA1 GLN 11 HA 0.07 0.07 0.19 -0.75 4.36 3.92 1gatA1 GLN 11 HB2 0.03 -0.02 -0.47 -0.04 2.15 1.65 1gatA1 GLN 11 HB3 0.03 -0.01 0.14 -0.04 2.02 2.14 1gatA1 GLN 11 HG2 0.03 -0.02 0.03 -0.04 2.40 2.40 1gatA1 GLN 11 HG3 0.03 0.05 -0.05 -0.04 2.39 2.38 1gatA1 GLN 11 HE21 0.01 0.03 -0.06 -0.04 6.97 6.91 1gatA1 GLN 11 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 1gatA1 THR 12 H 0.08 -0.11 -0.56 -0.55 8.28 7.14 1gatA1 THR 12 HA 0.06 0.17 0.74 -0.75 4.39 4.60 1gatA1 THR 12 HB -0.00 0.08 0.09 -0.04 4.32 4.45 1gatA1 THR 12 HG23 -0.07 -0.04 0.01 -0.04 1.22 1.08 1gatA1 SER 13 H 0.10 0.21 0.24 -0.55 8.46 8.46 1gatA1 SER 13 HA 0.47 0.31 0.66 -0.75 4.49 5.18 1gatA1 SER 13 HB2 0.16 -0.04 0.04 -0.04 3.95 4.07 1gatA1 SER 13 HB3 0.12 0.04 0.07 -0.04 3.93 4.11 1gatA1 THR 14 H 0.05 0.06 0.01 -0.55 8.28 7.84 1gatA1 THR 14 HA 0.02 0.16 0.79 -0.75 4.39 4.60 1gatA1 THR 14 HB -0.04 -0.07 0.03 -0.04 4.32 4.19 1gatA1 THR 14 HG23 0.03 0.05 0.01 -0.04 1.22 1.27 1gatA1 THR 15 H -0.32 0.31 0.13 -0.55 8.28 7.86 1gatA1 THR 15 HA -0.37 0.13 0.80 -0.75 4.39 4.19 1gatA1 THR 15 HB -0.77 -0.23 0.01 -0.04 4.32 3.29 1gatA1 THR 15 HG23 -1.59 0.07 -0.45 -0.04 1.22 -0.79 1gatA1 THR 16 H -0.23 0.09 0.13 -0.55 8.28 7.72 1gatA1 THR 16 HA -0.12 0.16 0.49 -0.75 4.39 4.17 1gatA1 THR 16 HB -0.07 0.08 0.08 -0.04 4.32 4.37 1gatA1 THR 16 HG23 -0.08 0.01 0.05 -0.04 1.22 1.16 1gatA1 LEU 17 H -0.24 -0.09 -0.12 -0.55 8.37 7.37 1gatA1 LEU 17 HA -0.05 0.23 0.68 -0.75 4.35 4.46 1gatA1 LEU 17 HB2 -0.05 -0.15 0.08 -0.04 1.64 1.48 1gatA1 LEU 17 HB3 -0.00 0.08 -0.05 -0.04 1.64 1.63 1gatA1 LEU 17 HG -0.04 -0.02 -0.54 -0.04 1.64 1.00 1gatA1 LEU 17 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.83 1gatA1 LEU 17 HD23 0.00 0.05 0.09 -0.04 0.89 0.99 1gatA1 TRP 18 H 0.10 0.26 -0.02 -0.55 7.97 7.77 1gatA1 TRP 18 HA 0.00 -0.06 0.34 -0.75 4.62 4.15 1gatA1 TRP 18 HB2 -0.00 0.04 0.13 -0.04 3.23 3.36 1gatA1 TRP 18 HB3 -0.00 0.03 -0.06 -0.04 3.23 3.15 1gatA1 TRP 18 HD1 -0.00 0.02 0.01 -0.04 7.22 7.21 1gatA1 TRP 18 HE1 -0.00 0.06 0.07 -0.04 10.20 10.29 1gatA1 TRP 18 HE3 -0.00 -0.05 -0.47 -0.04 7.59 7.02 1gatA1 TRP 18 HZ2 -0.00 0.24 0.11 -0.04 7.44 7.74 1gatA1 TRP 18 HZ3 -0.00 -0.15 -0.26 -0.04 7.13 6.68 1gatA1 TRP 18 HH2 -0.00 0.11 0.17 -0.04 7.19 7.42 1gatA1 ARG 19 H 0.22 0.24 0.16 -0.55 8.46 8.52 1gatA1 ARG 19 HA 0.10 0.10 0.55 -0.75 4.34 4.35 1gatA1 ARG 19 HB2 0.07 0.05 0.17 -0.04 1.90 2.15 1gatA1 ARG 19 HB3 0.07 -0.05 0.17 -0.04 1.80 1.94 1gatA1 ARG 19 HG2 0.05 0.03 -0.03 -0.04 1.67 1.68 1gatA1 ARG 19 HG3 0.03 -0.07 0.03 -0.04 1.67 1.62 1gatA1 ARG 19 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.15 1gatA1 ARG 19 HD3 0.03 0.05 -0.13 -0.04 3.22 3.14 1gatA1 ARG 20 H 0.10 0.32 0.07 -0.55 8.46 8.41 1gatA1 ARG 20 HA 0.04 -0.07 0.32 -0.75 4.34 3.88 1gatA1 ARG 20 HB2 0.04 0.02 0.13 -0.04 1.90 2.04 1gatA1 ARG 20 HB3 0.01 0.06 -0.06 -0.04 1.80 1.76 1gatA1 ARG 20 HG2 0.00 -0.06 -0.12 -0.04 1.67 1.46 1gatA1 ARG 20 HG3 -0.02 0.03 -0.04 -0.04 1.67 1.60 1gatA1 ARG 20 HD2 -0.03 0.05 -0.17 -0.04 3.22 3.03 1gatA1 ARG 20 HD3 -0.08 -0.07 -0.12 -0.04 3.22 2.90 1gatA1 SER 21 H 0.03 0.37 0.18 -0.55 8.46 8.50 1gatA1 SER 21 HA -0.00 0.12 0.43 -0.75 4.49 4.28 1gatA1 SER 21 HB2 -0.01 0.21 0.27 -0.04 3.95 4.38 1gatA1 SER 21 HB3 -0.02 -0.31 0.14 -0.04 3.93 3.71 1gatA1 PRO 22 HA -0.00 0.12 0.33 -0.51 4.44 4.38 1gatA1 PRO 22 HB2 -0.01 0.04 -0.02 -0.04 2.28 2.25 1gatA1 PRO 22 HB3 -0.00 0.05 0.10 -0.04 2.02 2.13 1gatA1 PRO 22 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 1gatA1 PRO 22 HG3 -0.00 0.07 0.09 -0.04 2.03 2.15 1gatA1 PRO 22 HD2 -0.02 0.06 0.23 -0.04 3.68 3.91 1gatA1 PRO 22 HD3 -0.00 0.24 0.23 -0.04 3.65 4.07 1gatA1 MET 23 H -0.02 0.06 -0.31 -0.55 8.47 7.66 1gatA1 MET 23 HA -0.01 0.09 0.35 -0.75 4.52 4.20 1gatA1 MET 23 HB2 -0.02 -0.07 0.02 -0.04 2.15 2.04 1gatA1 MET 23 HB3 -0.01 0.04 -0.14 -0.04 2.03 1.88 1gatA1 MET 23 HG2 -0.01 0.03 0.03 -0.04 2.63 2.64 1gatA1 MET 23 HG3 -0.01 -0.01 0.00 -0.04 2.56 2.50 1gatA1 MET 23 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 1gatA1 GLY 24 H -0.01 0.30 -0.55 -0.55 8.43 7.62 1gatA1 GLY 24 HA2 -0.02 0.03 0.18 -0.51 4.01 3.68 1gatA1 GLY 24 HA3 -0.02 0.18 0.81 -0.51 4.01 4.47 1gatA1 ASP 25 H -0.02 0.07 -0.00 -0.55 8.40 7.91 1gatA1 ASP 25 HA -0.02 0.30 0.91 -0.75 4.63 5.06 1gatA1 ASP 25 HB2 -0.02 -0.09 0.09 -0.04 2.71 2.65 1gatA1 ASP 25 HB3 -0.00 -0.05 -0.05 -0.04 2.70 2.57 1gatA1 PRO 26 HA 0.04 0.03 0.30 -0.51 4.44 4.31 1gatA1 PRO 26 HB2 -0.40 0.01 -0.07 -0.04 2.28 1.78 1gatA1 PRO 26 HB3 -0.29 0.05 -0.05 -0.04 2.02 1.68 1gatA1 PRO 26 HG2 -0.19 0.07 0.03 -0.04 2.03 1.89 1gatA1 PRO 26 HG3 -0.18 0.08 -0.01 -0.04 2.03 1.88 1gatA1 PRO 26 HD2 -0.05 0.13 0.19 -0.04 3.68 3.91 1gatA1 PRO 26 HD3 -0.06 0.30 -0.14 -0.04 3.65 3.70 1gatA1 VAL 27 H 0.16 0.68 0.34 -0.55 8.24 8.87 1gatA1 VAL 27 HA 0.26 -0.07 0.99 -0.75 4.13 4.56 1gatA1 VAL 27 HB 0.07 -0.04 -0.02 -0.04 2.12 2.09 1gatA1 VAL 27 HG13 0.05 -0.04 -0.13 -0.04 0.97 0.81 1gatA1 VAL 27 HG23 0.04 0.07 0.18 -0.04 0.95 1.20 1gatA1 CYS 28 H 0.19 0.10 0.14 -0.55 8.50 8.38 1gatA1 CYS 28 HA -0.40 0.06 0.37 -0.75 4.58 3.86 1gatA1 CYS 28 HB2 -0.43 -0.03 0.10 -0.04 2.97 2.57 1gatA1 CYS 28 HB3 -0.34 0.16 0.13 -0.04 2.97 2.87 1gatA1 ASN 29 H -0.15 0.56 0.38 -0.55 8.53 8.77 1gatA1 ASN 29 HA 0.00 0.10 0.44 -0.75 4.76 4.56 1gatA1 ASN 29 HB2 -0.04 0.18 0.25 -0.04 2.88 3.23 1gatA1 ASN 29 HB3 -0.07 -0.17 0.17 -0.04 2.79 2.67 1gatA1 ASN 29 HD21 0.00 0.03 -0.00 -0.04 7.03 7.02 1gatA1 ASN 29 HD22 0.01 0.04 -0.03 -0.04 7.74 7.72 1gatA1 ALA 30 H -0.07 0.01 -0.28 -0.55 8.40 7.51 1gatA1 ALA 30 HA 0.02 0.05 0.37 -0.75 4.34 4.03 1gatA1 ALA 30 HB3 -0.03 0.02 0.03 -0.04 1.41 1.39 1gatA1 CYS 31 H 0.00 0.34 -0.22 -0.55 8.50 8.07 1gatA1 CYS 31 HA 0.09 0.05 0.41 -0.75 4.58 4.36 1gatA1 CYS 31 HB2 0.04 0.10 0.04 -0.04 2.97 3.11 1gatA1 CYS 31 HB3 0.07 0.04 -0.05 -0.04 2.97 2.99 1gatA1 GLY 32 H 0.05 0.29 -0.20 -0.55 8.43 8.02 1gatA1 GLY 32 HA2 0.06 0.03 0.38 -0.51 4.01 3.97 1gatA1 GLY 32 HA3 0.05 0.03 0.29 -0.51 4.01 3.86 1gatA1 LEU 33 H 0.08 0.58 -0.18 -0.55 8.37 8.31 1gatA1 LEU 33 HA 0.07 0.08 0.49 -0.75 4.35 4.23 1gatA1 LEU 33 HB2 0.07 0.01 0.19 -0.04 1.64 1.87 1gatA1 LEU 33 HB3 0.06 0.00 0.00 -0.04 1.64 1.66 1gatA1 LEU 33 HG 0.03 0.04 -0.04 -0.04 1.64 1.63 1gatA1 LEU 33 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.82 1gatA1 LEU 33 HD23 0.03 0.01 -0.03 -0.04 0.89 0.85 1gatA1 TYR 34 H 0.21 0.47 0.12 -0.55 8.29 8.54 1gatA1 TYR 34 HA 0.07 0.00 0.39 -0.75 4.56 4.28 1gatA1 TYR 34 HB2 0.05 -0.02 0.14 -0.04 3.06 3.19 1gatA1 TYR 34 HB3 0.07 0.06 0.13 -0.04 2.98 3.21 1gatA1 TYR 34 HD2 0.06 0.06 -0.37 -0.04 7.15 6.86 1gatA1 TYR 34 HE2 -0.05 0.01 -0.08 -0.04 6.85 6.69 1gatA1 TYR 35 H 0.37 0.49 -0.33 -0.55 8.29 8.27 1gatA1 TYR 35 HA 0.26 -0.04 0.41 -0.75 4.56 4.43 1gatA1 TYR 35 HB2 0.12 0.11 0.15 -0.04 3.06 3.40 1gatA1 TYR 35 HB3 0.08 0.06 0.10 -0.04 2.98 3.19 1gatA1 TYR 35 HD2 0.07 0.02 -0.17 -0.04 7.15 7.03 1gatA1 TYR 35 HE2 0.04 -0.03 -0.19 -0.04 6.85 6.63 1gatA1 LYS 36 H 0.20 0.43 -0.32 -0.55 8.42 8.18 1gatA1 LYS 36 HA 0.11 -0.01 0.40 -0.75 4.32 4.06 1gatA1 LYS 36 HB2 0.08 -0.08 0.13 -0.04 1.87 1.96 1gatA1 LYS 36 HB3 0.07 0.19 0.27 -0.04 1.79 2.29 1gatA1 LYS 36 HG2 -0.02 0.00 -0.24 -0.04 1.46 1.17 1gatA1 LYS 36 HG3 -0.01 -0.01 -0.09 -0.04 1.46 1.30 1gatA1 LYS 36 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1gatA1 LYS 36 HD3 0.03 -0.01 0.02 -0.04 1.68 1.68 1gatA1 LYS 36 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.89 1gatA1 LYS 36 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 1gatA1 LEU 37 H -0.08 0.33 -0.31 -0.55 8.37 7.77 1gatA1 LEU 37 HA -0.22 -0.00 0.43 -0.75 4.35 3.81 1gatA1 LEU 37 HB2 -0.46 0.17 0.32 -0.04 1.64 1.62 1gatA1 LEU 37 HB3 -0.60 -0.04 0.03 -0.04 1.64 0.98 1gatA1 LEU 37 HG -0.19 -0.01 0.02 -0.04 1.64 1.42 1gatA1 LEU 37 HD13 -0.06 -0.02 -0.15 -0.04 0.93 0.67 1gatA1 LEU 37 HD23 -0.13 -0.03 0.00 -0.04 0.89 0.69 1gatA1 HIS 38 H -0.29 0.31 0.10 -0.55 8.41 7.98 1gatA1 HIS 38 HA -0.15 0.16 0.73 -0.75 4.63 4.62 1gatA1 HIS 38 HB2 -0.08 -0.05 0.01 -0.04 3.26 3.11 1gatA1 HIS 38 HB3 -0.07 -0.01 0.05 -0.04 3.20 3.13 1gatA1 HIS 38 HD2 -0.06 0.01 -0.01 -0.04 6.97 6.87 1gatA1 HIS 38 HE1 -0.19 -0.03 -0.03 -0.04 7.75 7.46 1gatA1 GLN 39 H -0.19 0.37 -0.03 -0.55 8.47 8.07 1gatA1 GLN 39 HA -0.72 0.14 0.36 -0.75 4.36 3.38 1gatA1 GLN 39 HB2 -0.09 -0.05 0.03 -0.04 2.15 2.01 1gatA1 GLN 39 HB3 -0.11 0.05 -0.62 -0.04 2.02 1.31 1gatA1 GLN 39 HG2 -0.09 0.06 0.22 -0.04 2.40 2.55 1gatA1 GLN 39 HG3 -0.08 -0.10 0.20 -0.04 2.39 2.38 1gatA1 GLN 39 HE21 0.03 -0.04 0.04 -0.04 6.97 6.96 1gatA1 GLN 39 HE22 0.01 -0.04 0.02 -0.04 7.69 7.64 1gatA1 VAL 40 H -0.31 0.06 -0.08 -0.55 8.24 7.36 1gatA1 VAL 40 HA -0.13 0.20 0.81 -0.75 4.13 4.25 1gatA1 VAL 40 HB 0.00 -0.04 0.05 -0.04 2.12 2.09 1gatA1 VAL 40 HG13 -0.02 0.06 -0.14 -0.04 0.97 0.84 1gatA1 VAL 40 HG23 0.10 -0.02 -0.23 -0.04 0.95 0.75 1gatA1 ASN 41 H 0.04 0.13 0.10 -0.55 8.53 8.25 1gatA1 ASN 41 HA 0.20 0.05 0.58 -0.75 4.76 4.82 1gatA1 ASN 41 HB2 0.06 0.07 0.01 -0.04 2.88 2.98 1gatA1 ASN 41 HB3 0.10 0.01 0.08 -0.04 2.79 2.94 1gatA1 ASN 41 HD21 0.03 0.03 -0.04 -0.04 7.03 7.01 1gatA1 ASN 41 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 1gatA1 ARG 42 H 0.09 0.11 0.18 -0.55 8.46 8.28 1gatA1 ARG 42 HA -0.19 0.10 0.52 -0.75 4.34 4.02 1gatA1 ARG 42 HB2 -0.00 -0.06 0.13 -0.04 1.90 1.93 1gatA1 ARG 42 HB3 -0.11 0.01 -0.20 -0.04 1.80 1.45 1gatA1 ARG 42 HG2 -0.20 -0.08 -0.03 -0.04 1.67 1.33 1gatA1 ARG 42 HG3 -0.64 0.04 -0.02 -0.04 1.67 1.00 1gatA1 ARG 42 HD2 0.16 0.02 0.05 -0.04 3.22 3.41 1gatA1 ARG 42 HD3 0.27 -0.08 -0.17 -0.04 3.22 3.20 1gatA1 PRO 43 HA -0.03 0.13 0.52 -0.51 4.44 4.55 1gatA1 PRO 43 HB2 -0.05 -0.11 0.07 -0.04 2.28 2.15 1gatA1 PRO 43 HB3 -0.04 0.08 0.11 -0.04 2.02 2.14 1gatA1 PRO 43 HG2 -0.09 -0.01 0.14 -0.04 2.03 2.02 1gatA1 PRO 43 HG3 -0.07 0.10 0.12 -0.04 2.03 2.14 1gatA1 PRO 43 HD2 -0.21 0.03 0.24 -0.04 3.68 3.70 1gatA1 PRO 43 HD3 -0.11 0.40 0.36 -0.04 3.65 4.26 1gatA1 LEU 44 H -0.02 0.23 0.17 -0.55 8.37 8.20 1gatA1 LEU 44 HA -0.04 0.06 0.43 -0.75 4.35 4.05 1gatA1 LEU 44 HB2 -0.01 0.04 0.25 -0.04 1.64 1.88 1gatA1 LEU 44 HB3 -0.00 -0.01 0.22 -0.04 1.64 1.80 1gatA1 LEU 44 HG -0.01 -0.02 -0.16 -0.04 1.64 1.40 1gatA1 LEU 44 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.88 1gatA1 LEU 44 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1gatA1 THR 45 H -0.05 0.30 -0.88 -0.55 8.28 7.11 1gatA1 THR 45 HA -0.02 0.10 0.42 -0.75 4.39 4.13 1gatA1 THR 45 HB -0.02 0.02 0.06 -0.04 4.32 4.34 1gatA1 THR 45 HG23 -0.03 -0.02 -0.03 -0.04 1.22 1.10 1gatA1 MET 46 H -0.05 0.16 -0.19 -0.55 8.47 7.84 1gatA1 MET 46 HA -0.03 0.15 0.58 -0.75 4.52 4.48 1gatA1 MET 46 HB2 -0.06 -0.01 0.07 -0.04 2.15 2.11 1gatA1 MET 46 HB3 -0.05 -0.04 -0.01 -0.04 2.03 1.89 1gatA1 MET 46 HG2 -0.02 -0.04 0.08 -0.04 2.63 2.61 1gatA1 MET 46 HG3 -0.02 0.05 0.08 -0.04 2.56 2.63 1gatA1 MET 46 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.06 1gatA1 ARG 47 H -0.03 0.27 -0.71 -0.55 8.46 7.44 1gatA1 ARG 47 HA -0.03 -0.04 0.41 -0.75 4.34 3.93 1gatA1 ARG 47 HB2 -0.02 0.17 0.18 -0.04 1.90 2.19 1gatA1 ARG 47 HB3 -0.01 0.01 -0.04 -0.04 1.80 1.72 1gatA1 ARG 47 HG2 -0.00 0.11 0.06 -0.04 1.67 1.80 1gatA1 ARG 47 HG3 -0.02 -0.09 0.16 -0.04 1.67 1.69 1gatA1 ARG 47 HD2 -0.02 -0.05 0.01 -0.04 3.22 3.12 1gatA1 ARG 47 HD3 -0.01 -0.05 0.06 -0.04 3.22 3.19 1gatA1 LYS 48 H -0.02 0.17 0.17 -0.55 8.42 8.19 1gatA1 LYS 48 HA -0.01 0.14 0.61 -0.75 4.32 4.30 1gatA1 LYS 48 HB2 -0.02 -0.05 -0.11 -0.04 1.87 1.65 1gatA1 LYS 48 HB3 -0.01 -0.02 -0.00 -0.04 1.79 1.71 1gatA1 LYS 48 HG2 -0.01 0.24 0.17 -0.04 1.46 1.82 1gatA1 LYS 48 HG3 -0.01 0.01 -0.11 -0.04 1.46 1.31 1gatA1 LYS 48 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.63 1gatA1 LYS 48 HD3 -0.01 -0.08 0.09 -0.04 1.68 1.64 1gatA1 LYS 48 HE2 -0.01 0.07 0.01 -0.04 2.99 3.03 1gatA1 LYS 48 HE3 -0.01 -0.04 0.02 -0.04 2.99 2.92 1gatA1 ASP 49 H -0.01 0.13 0.12 -0.55 8.40 8.10 1gatA1 ASP 49 HA 0.00 0.05 0.42 -0.75 4.63 4.35 1gatA1 ASP 49 HB2 -0.00 0.01 0.18 -0.04 2.71 2.86 1gatA1 ASP 49 HB3 -0.00 -0.03 0.11 -0.04 2.70 2.74 1gatA1 GLY 50 H -0.01 0.06 -0.02 -0.55 8.43 7.91 1gatA1 GLY 50 HA2 -0.01 0.17 0.83 -0.51 4.01 4.50 1gatA1 GLY 50 HA3 -0.01 0.03 0.23 -0.51 4.01 3.76 1gatA1 ILE 51 H -0.03 0.08 0.05 -0.55 8.25 7.81 1gatA1 ILE 51 HA -0.06 -0.01 0.31 -0.75 4.18 3.67 1gatA1 ILE 51 HB -0.04 0.00 0.04 -0.04 1.89 1.85 1gatA1 ILE 51 HG12 -0.10 0.07 -0.36 -0.04 1.49 1.05 1gatA1 ILE 51 HG13 -0.05 -0.02 -0.04 -0.04 1.21 1.05 1gatA1 ILE 51 HG23 -0.06 0.07 -0.15 -0.04 0.93 0.74 1gatA1 ILE 51 HD13 -0.11 -0.02 -0.38 -0.04 0.88 0.33 1gatA1 GLN 52 H -0.04 0.02 0.17 -0.55 8.47 8.08 1gatA1 GLN 52 HA -0.02 0.06 0.39 -0.75 4.36 4.04 1gatA1 GLN 52 HB2 -0.03 -0.07 0.14 -0.04 2.15 2.15 1gatA1 GLN 52 HB3 -0.02 0.01 -0.05 -0.04 2.02 1.92 1gatA1 GLN 52 HG2 -0.01 0.01 0.05 -0.04 2.40 2.40 1gatA1 GLN 52 HG3 -0.02 0.03 0.04 -0.04 2.39 2.41 1gatA1 GLN 52 HE21 -0.02 -0.07 0.00 -0.04 6.97 6.84 1gatA1 GLN 52 HE22 -0.02 0.06 0.02 -0.04 7.69 7.71 1gatA1 THR 53 H -0.01 0.23 0.21 -0.55 8.28 8.16 1gatA1 THR 53 HA -0.02 0.07 0.55 -0.75 4.39 4.23 1gatA1 THR 53 HB -0.02 0.08 -0.04 -0.04 4.32 4.30 1gatA1 THR 53 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.06 1gatA1 ARG 54 H -0.01 0.19 0.09 -0.55 8.46 8.18 1gatA1 ARG 54 HA -0.01 0.17 0.61 -0.75 4.34 4.36 1gatA1 ARG 54 HB2 -0.01 -0.03 -0.18 -0.04 1.90 1.64 1gatA1 ARG 54 HB3 -0.00 -0.06 0.07 -0.04 1.80 1.76 1gatA1 ARG 54 HG2 -0.00 0.03 0.15 -0.04 1.67 1.80 1gatA1 ARG 54 HG3 -0.01 0.03 -0.26 -0.04 1.67 1.40 1gatA1 ARG 54 HD2 -0.00 -0.01 -0.07 -0.04 3.22 3.10 1gatA1 ARG 54 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 1gatA1 ASN 55 H -0.00 0.14 0.07 -0.55 8.53 8.19 1gatA1 ASN 55 HA -0.00 0.03 0.43 -0.75 4.76 4.46 1gatA1 ASN 55 HB2 -0.00 -0.03 0.16 -0.04 2.88 2.96 1gatA1 ASN 55 HB3 -0.00 0.01 0.15 -0.04 2.79 2.91 1gatA1 ASN 55 HD21 -0.00 -0.02 0.02 -0.04 7.03 6.99 1gatA1 ASN 55 HD22 -0.00 0.00 0.00 -0.04 7.74 7.70 1gatA1 ARG 56 H -0.00 0.16 0.32 -0.55 8.46 8.38 1gatA1 ARG 56 HA -0.01 -0.07 0.31 -0.75 4.34 3.82 1gatA1 ARG 56 HB2 -0.01 -0.02 0.11 -0.04 1.90 1.95 1gatA1 ARG 56 HB3 -0.00 -0.03 0.17 -0.04 1.80 1.89 1gatA1 ARG 56 HG2 -0.00 -0.08 -0.23 -0.04 1.67 1.31 1gatA1 ARG 56 HG3 -0.00 0.25 -0.47 -0.04 1.67 1.41 1gatA1 ARG 56 HD2 -0.00 -0.03 -0.06 -0.04 3.22 3.09 1gatA1 ARG 56 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1gatA1 LYS 57 H -0.00 0.02 0.13 -0.55 8.42 8.01 1gatA1 LYS 57 HA -0.00 0.01 0.40 -0.75 4.32 3.98 1gatA1 LYS 57 HB2 -0.00 -0.02 0.13 -0.04 1.87 1.93 1gatA1 LYS 57 HB3 -0.00 -0.04 0.09 -0.04 1.79 1.80 1gatA1 LYS 57 HG2 -0.00 0.26 -0.23 -0.04 1.46 1.44 1gatA1 LYS 57 HG3 -0.00 -0.05 0.05 -0.04 1.46 1.42 1gatA1 LYS 57 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 1gatA1 LYS 57 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 1gatA1 LYS 57 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.93 1gatA1 LYS 57 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1gatA1 VAL 58 H -0.00 0.05 0.16 -0.55 8.24 7.90 1gatA1 VAL 58 HA -0.00 0.04 0.38 -0.75 4.13 3.80 1gatA1 VAL 58 HB -0.00 0.01 0.11 -0.04 2.12 2.20 1gatA1 VAL 58 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.80 1gatA1 VAL 58 HG23 -0.00 0.01 -0.01 -0.04 0.95 0.91 1gatA1 SER 59 H -0.00 0.08 0.13 -0.55 8.46 8.12 1gatA1 SER 59 HA -0.00 0.04 0.40 -0.75 4.49 4.17 1gatA1 SER 59 HB2 -0.00 0.03 0.02 -0.04 3.95 3.96 1gatA1 SER 59 HB3 -0.00 0.02 0.12 -0.04 3.93 4.03 1gatA1 SER 60 H -0.00 0.14 0.13 -0.55 8.46 8.18 1gatA1 SER 60 HA -0.00 0.15 0.36 -0.75 4.49 4.24 1gatA1 SER 60 HB2 -0.00 0.06 0.04 -0.04 3.95 4.01 1gatA1 SER 60 HB3 -0.00 -0.02 0.09 -0.04 3.93 3.96