============================================================================= 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 -6.014 8.298 7.267 -99.200 -91.000 TRP6 18 1.020 -8.048 7.023 7.256 -99.200 -91.000 TYR 34 0.840 -14.317 1.542 -7.325 -99.200 -91.000 TYR 35 0.840 -17.651 8.046 -4.270 -99.200 -91.000 HIS 38 0.900 -14.902 2.811 -12.039 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gatA1 LYS 1 HA -0.07 -0.08 0.19 -0.75 4.32 3.60 2gatA1 LYS 1 HB2 -0.12 0.01 0.09 -0.04 1.87 1.81 2gatA1 LYS 1 HB3 -0.12 0.04 0.08 -0.04 1.79 1.75 2gatA1 LYS 1 HG2 -0.05 -0.01 0.04 -0.04 1.46 1.40 2gatA1 LYS 1 HG3 -0.05 -0.01 0.04 -0.04 1.46 1.40 2gatA1 LYS 1 HD2 -0.06 0.00 0.01 -0.04 1.69 1.61 2gatA1 LYS 1 HD3 -0.07 0.02 0.01 -0.04 1.68 1.61 2gatA1 LYS 1 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 2gatA1 LYS 1 HE3 -0.04 0.00 0.01 -0.04 2.99 2.92 2gatA1 ARG 2 H -0.07 0.14 0.12 -0.55 8.46 8.10 2gatA1 ARG 2 HA -0.41 0.17 0.68 -0.75 4.34 4.03 2gatA1 ARG 2 HB2 0.02 -0.02 0.12 -0.04 1.90 1.98 2gatA1 ARG 2 HB3 0.06 0.01 0.08 -0.04 1.80 1.91 2gatA1 ARG 2 HG2 0.39 -0.00 0.04 -0.04 1.67 2.05 2gatA1 ARG 2 HG3 -0.15 0.03 0.02 -0.04 1.67 1.52 2gatA1 ARG 2 HD2 0.19 -0.01 -0.07 -0.04 3.22 3.29 2gatA1 ARG 2 HD3 0.00 0.01 -0.05 -0.04 3.22 3.14 2gatA1 ALA 3 H -0.08 0.02 -0.17 -0.55 8.40 7.62 2gatA1 ALA 3 HA -0.04 0.03 0.45 -0.75 4.34 4.03 2gatA1 ALA 3 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 2gatA1 GLY 4 H -0.05 0.19 0.24 -0.55 8.43 8.26 2gatA1 GLY 4 HA2 -0.05 -0.03 0.30 -0.51 4.01 3.73 2gatA1 GLY 4 HA3 -0.07 0.11 0.55 -0.51 4.01 4.09 2gatA1 THR 5 H -0.22 0.22 -0.78 -0.55 8.28 6.95 2gatA1 THR 5 HA -0.33 0.01 0.38 -0.75 4.39 3.69 2gatA1 THR 5 HB -1.06 -0.04 0.13 -0.04 4.32 3.31 2gatA1 THR 5 HG23 -1.40 -0.03 -0.16 -0.04 1.22 -0.42 2gatA1 VAL 6 H -0.16 0.19 0.21 -0.55 8.24 7.94 2gatA1 VAL 6 HA 0.20 0.22 0.70 -0.75 4.13 4.50 2gatA1 VAL 6 HB 0.07 -0.00 -0.08 -0.04 2.12 2.07 2gatA1 VAL 6 HG13 0.02 0.05 -0.18 -0.04 0.97 0.82 2gatA1 VAL 6 HG23 -0.01 0.01 0.00 -0.04 0.95 0.91 2gatA1 CYS 7 H 0.33 0.54 -0.14 -0.55 8.50 8.68 2gatA1 CYS 7 HA 0.35 0.11 0.29 -0.75 4.58 4.58 2gatA1 CYS 7 HB2 0.19 0.21 0.08 -0.04 2.97 3.40 2gatA1 CYS 7 HB3 0.11 -0.19 0.12 -0.04 2.97 2.97 2gatA1 SER 8 H 0.09 1.11 0.47 -0.55 8.46 9.59 2gatA1 SER 8 HA 0.03 0.09 0.37 -0.75 4.49 4.23 2gatA1 SER 8 HB2 0.00 -0.03 -0.00 -0.04 3.95 3.87 2gatA1 SER 8 HB3 -0.01 -0.02 -0.01 -0.04 3.93 3.85 2gatA1 ASN 9 H 0.03 0.01 -0.11 -0.55 8.53 7.91 2gatA1 ASN 9 HA 0.03 0.17 0.50 -0.75 4.76 4.70 2gatA1 ASN 9 HB2 0.03 -0.19 0.10 -0.04 2.88 2.79 2gatA1 ASN 9 HB3 0.07 0.05 -0.02 -0.04 2.79 2.85 2gatA1 ASN 9 HD21 -0.02 -0.07 -0.09 -0.04 7.03 6.81 2gatA1 ASN 9 HD22 -0.58 0.05 -0.08 -0.04 7.74 7.08 2gatA1 CYS 10 H 0.05 -0.12 -0.11 -0.55 8.50 7.77 2gatA1 CYS 10 HA 0.02 0.31 0.85 -0.75 4.58 5.00 2gatA1 CYS 10 HB2 -0.00 0.06 0.17 -0.04 2.97 3.15 2gatA1 CYS 10 HB3 0.01 -0.01 -0.08 -0.04 2.97 2.84 2gatA1 GLN 11 H 0.06 0.73 -0.02 -0.55 8.47 8.70 2gatA1 GLN 11 HA 0.08 0.09 0.24 -0.75 4.36 4.01 2gatA1 GLN 11 HB2 0.03 0.16 -0.20 -0.04 2.15 2.10 2gatA1 GLN 11 HB3 0.04 -0.06 0.11 -0.04 2.02 2.07 2gatA1 GLN 11 HG2 0.03 0.02 -0.05 -0.04 2.40 2.36 2gatA1 GLN 11 HG3 0.03 0.03 -0.25 -0.04 2.39 2.16 2gatA1 GLN 11 HE21 0.02 0.02 -0.04 -0.04 6.97 6.92 2gatA1 GLN 11 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.60 2gatA1 THR 12 H 0.05 -0.08 -0.58 -0.55 8.28 7.12 2gatA1 THR 12 HA 0.05 0.12 0.50 -0.75 4.39 4.30 2gatA1 THR 12 HB -0.01 0.06 0.14 -0.04 4.32 4.47 2gatA1 THR 12 HG23 -0.07 -0.06 -0.03 -0.04 1.22 1.02 2gatA1 SER 13 H 0.08 0.15 0.26 -0.55 8.46 8.40 2gatA1 SER 13 HA 0.47 0.28 0.86 -0.75 4.49 5.34 2gatA1 SER 13 HB2 0.17 0.03 0.14 -0.04 3.95 4.25 2gatA1 SER 13 HB3 0.13 0.05 0.04 -0.04 3.93 4.11 2gatA1 THR 14 H 0.03 -0.02 0.03 -0.55 8.28 7.77 2gatA1 THR 14 HA 0.01 0.17 0.81 -0.75 4.39 4.62 2gatA1 THR 14 HB -0.04 -0.06 -0.01 -0.04 4.32 4.18 2gatA1 THR 14 HG23 0.02 0.01 -0.02 -0.04 1.22 1.19 2gatA1 THR 15 H -0.21 0.35 0.11 -0.55 8.28 7.98 2gatA1 THR 15 HA -0.34 0.07 0.73 -0.75 4.39 4.09 2gatA1 THR 15 HB -0.80 -0.29 0.03 -0.04 4.32 3.22 2gatA1 THR 15 HG23 -1.42 0.09 -0.58 -0.04 1.22 -0.74 2gatA1 THR 16 H -0.22 0.05 0.16 -0.55 8.28 7.72 2gatA1 THR 16 HA -0.11 0.16 0.58 -0.75 4.39 4.27 2gatA1 THR 16 HB -0.06 0.07 0.10 -0.04 4.32 4.38 2gatA1 THR 16 HG23 -0.08 -0.00 0.06 -0.04 1.22 1.15 2gatA1 LEU 17 H -0.23 -0.08 0.02 -0.55 8.37 7.54 2gatA1 LEU 17 HA -0.06 0.22 0.72 -0.75 4.35 4.47 2gatA1 LEU 17 HB2 -0.04 -0.03 -0.19 -0.04 1.64 1.34 2gatA1 LEU 17 HB3 -0.03 -0.05 -0.04 -0.04 1.64 1.47 2gatA1 LEU 17 HG 0.04 0.10 -0.03 -0.04 1.64 1.71 2gatA1 LEU 17 HD13 0.02 0.02 0.07 -0.04 0.93 1.00 2gatA1 LEU 17 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.81 2gatA1 TRP 18 H 0.16 0.21 0.06 -0.55 7.97 7.85 2gatA1 TRP 18 HA 0.00 0.01 0.60 -0.75 4.62 4.48 2gatA1 TRP 18 HB2 -0.00 -0.00 0.10 -0.04 3.23 3.29 2gatA1 TRP 18 HB3 -0.00 0.10 -0.06 -0.04 3.23 3.23 2gatA1 TRP 18 HD1 0.00 0.01 -0.04 -0.04 7.22 7.14 2gatA1 TRP 18 HE1 -0.00 0.04 -0.03 -0.04 10.20 10.17 2gatA1 TRP 18 HE3 -0.00 0.14 -0.20 -0.04 7.59 7.48 2gatA1 TRP 18 HZ2 -0.00 0.22 -0.08 -0.04 7.44 7.54 2gatA1 TRP 18 HZ3 -0.01 -0.17 -0.58 -0.04 7.13 6.33 2gatA1 TRP 18 HH2 -0.00 0.19 -0.12 -0.04 7.19 7.22 2gatA1 ARG 19 H 0.24 0.52 0.27 -0.55 8.46 8.94 2gatA1 ARG 19 HA 0.10 0.19 0.75 -0.75 4.34 4.62 2gatA1 ARG 19 HB2 0.08 -0.07 -0.19 -0.04 1.90 1.68 2gatA1 ARG 19 HB3 0.06 0.03 0.00 -0.04 1.80 1.86 2gatA1 ARG 19 HG2 0.03 0.00 -0.31 -0.04 1.67 1.35 2gatA1 ARG 19 HG3 0.03 -0.05 -0.15 -0.04 1.67 1.47 2gatA1 ARG 19 HD2 0.04 0.03 -0.07 -0.04 3.22 3.18 2gatA1 ARG 19 HD3 0.05 0.11 -0.37 -0.04 3.22 2.96 2gatA1 ARG 20 H 0.06 0.23 0.12 -0.55 8.46 8.32 2gatA1 ARG 20 HA 0.05 0.12 0.76 -0.75 4.34 4.52 2gatA1 ARG 20 HB2 0.04 0.01 -0.12 -0.04 1.90 1.80 2gatA1 ARG 20 HB3 0.02 0.02 -0.02 -0.04 1.80 1.78 2gatA1 ARG 20 HG2 0.01 0.03 -0.08 -0.04 1.67 1.59 2gatA1 ARG 20 HG3 0.01 -0.03 -0.08 -0.04 1.67 1.52 2gatA1 ARG 20 HD2 -0.00 -0.00 -0.23 -0.04 3.22 2.95 2gatA1 ARG 20 HD3 0.02 0.02 -0.13 -0.04 3.22 3.09 2gatA1 SER 21 H 0.00 0.20 -0.00 -0.55 8.46 8.12 2gatA1 SER 21 HA -0.01 0.25 0.72 -0.75 4.49 4.68 2gatA1 SER 21 HB2 -0.06 0.30 0.16 -0.04 3.95 4.31 2gatA1 SER 21 HB3 -0.09 -0.21 0.06 -0.04 3.93 3.65 2gatA1 PRO 22 HA 0.01 0.11 0.32 -0.51 4.44 4.36 2gatA1 PRO 22 HB2 0.02 0.05 -0.03 -0.04 2.28 2.28 2gatA1 PRO 22 HB3 0.03 0.06 0.11 -0.04 2.02 2.18 2gatA1 PRO 22 HG2 0.06 0.05 0.06 -0.04 2.03 2.16 2gatA1 PRO 22 HG3 0.06 0.09 0.08 -0.04 2.03 2.22 2gatA1 PRO 22 HD2 -0.05 0.06 0.21 -0.04 3.68 3.85 2gatA1 PRO 22 HD3 0.02 0.21 0.21 -0.04 3.65 4.04 2gatA1 MET 23 H -0.03 -0.07 -0.71 -0.55 8.47 7.12 2gatA1 MET 23 HA -0.00 0.19 0.64 -0.75 4.52 4.60 2gatA1 MET 23 HB2 -0.04 -0.10 -0.01 -0.04 2.15 1.96 2gatA1 MET 23 HB3 -0.01 0.05 -0.02 -0.04 2.03 2.00 2gatA1 MET 23 HG2 0.00 0.06 -0.01 -0.04 2.63 2.64 2gatA1 MET 23 HG3 0.00 -0.03 -0.12 -0.04 2.56 2.36 2gatA1 MET 23 HE3 0.03 0.01 -0.03 -0.04 2.10 2.07 2gatA1 GLY 24 H -0.01 0.48 -0.15 -0.55 8.43 8.21 2gatA1 GLY 24 HA2 -0.01 0.01 0.24 -0.51 4.01 3.74 2gatA1 GLY 24 HA3 -0.01 0.17 0.64 -0.51 4.01 4.30 2gatA1 ASP 25 H -0.03 -0.09 -0.05 -0.55 8.40 7.68 2gatA1 ASP 25 HA -0.02 0.26 0.70 -0.75 4.63 4.81 2gatA1 ASP 25 HB2 -0.05 -0.14 0.10 -0.04 2.71 2.57 2gatA1 ASP 25 HB3 -0.03 0.05 0.00 -0.04 2.70 2.69 2gatA1 PRO 26 HA 0.05 0.15 0.43 -0.51 4.44 4.56 2gatA1 PRO 26 HB2 -0.06 0.07 0.04 -0.04 2.28 2.29 2gatA1 PRO 26 HB3 -0.14 0.07 0.05 -0.04 2.02 1.96 2gatA1 PRO 26 HG2 -0.10 0.05 0.12 -0.04 2.03 2.06 2gatA1 PRO 26 HG3 -0.09 0.08 0.09 -0.04 2.03 2.07 2gatA1 PRO 26 HD2 -0.03 0.07 0.27 -0.04 3.68 3.94 2gatA1 PRO 26 HD3 -0.03 0.40 0.28 -0.04 3.65 4.26 2gatA1 VAL 27 H 0.21 0.57 0.26 -0.55 8.24 8.72 2gatA1 VAL 27 HA 0.19 -0.07 0.88 -0.75 4.13 4.37 2gatA1 VAL 27 HB 0.05 -0.12 0.05 -0.04 2.12 2.06 2gatA1 VAL 27 HG13 -0.02 0.02 -0.12 -0.04 0.97 0.81 2gatA1 VAL 27 HG23 0.04 0.03 -0.24 -0.04 0.95 0.74 2gatA1 CYS 28 H 0.05 0.01 0.17 -0.55 8.50 8.19 2gatA1 CYS 28 HA -0.41 0.25 0.63 -0.75 4.58 4.30 2gatA1 CYS 28 HB2 -0.37 0.03 0.15 -0.04 2.97 2.74 2gatA1 CYS 28 HB3 -0.26 0.14 0.05 -0.04 2.97 2.86 2gatA1 ASN 29 H -0.28 0.22 0.25 -0.55 8.53 8.17 2gatA1 ASN 29 HA -0.04 0.11 0.36 -0.75 4.76 4.44 2gatA1 ASN 29 HB2 -0.12 0.10 0.29 -0.04 2.88 3.11 2gatA1 ASN 29 HB3 -0.11 -0.12 0.17 -0.04 2.79 2.69 2gatA1 ASN 29 HD21 -0.04 -0.00 0.00 -0.04 7.03 6.95 2gatA1 ASN 29 HD22 -0.02 0.05 -0.02 -0.04 7.74 7.71 2gatA1 ALA 30 H -0.08 0.02 -0.29 -0.55 8.40 7.50 2gatA1 ALA 30 HA 0.02 0.14 0.49 -0.75 4.34 4.23 2gatA1 ALA 30 HB3 -0.03 0.02 0.08 -0.04 1.41 1.43 2gatA1 CYS 31 H 0.00 0.04 -0.05 -0.55 8.50 7.94 2gatA1 CYS 31 HA 0.14 0.08 0.37 -0.75 4.58 4.42 2gatA1 CYS 31 HB2 0.05 -0.07 0.14 -0.04 2.97 3.05 2gatA1 CYS 31 HB3 0.10 0.06 -0.03 -0.04 2.97 3.06 2gatA1 GLY 32 H 0.06 0.49 -0.32 -0.55 8.43 8.11 2gatA1 GLY 32 HA2 0.09 0.01 0.29 -0.51 4.01 3.89 2gatA1 GLY 32 HA3 0.06 0.07 0.18 -0.51 4.01 3.82 2gatA1 LEU 33 H 0.08 0.37 -0.20 -0.55 8.37 8.07 2gatA1 LEU 33 HA 0.07 0.06 0.48 -0.75 4.35 4.21 2gatA1 LEU 33 HB2 0.08 0.03 0.19 -0.04 1.64 1.90 2gatA1 LEU 33 HB3 0.06 -0.01 0.05 -0.04 1.64 1.69 2gatA1 LEU 33 HG 0.04 0.02 0.12 -0.04 1.64 1.78 2gatA1 LEU 33 HD13 0.02 -0.02 0.03 -0.04 0.93 0.91 2gatA1 LEU 33 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.87 2gatA1 TYR 34 H 0.22 0.60 0.04 -0.55 8.29 8.59 2gatA1 TYR 34 HA 0.13 0.03 0.40 -0.75 4.56 4.36 2gatA1 TYR 34 HB2 0.04 -0.02 0.08 -0.04 3.06 3.13 2gatA1 TYR 34 HB3 0.08 -0.03 0.11 -0.04 2.98 3.10 2gatA1 TYR 34 HD2 0.03 0.01 -0.15 -0.04 7.15 7.00 2gatA1 TYR 34 HE2 -0.16 0.09 -0.10 -0.04 6.85 6.64 2gatA1 TYR 35 H 0.37 0.74 -0.08 -0.55 8.29 8.77 2gatA1 TYR 35 HA 0.13 -0.03 0.44 -0.75 4.56 4.34 2gatA1 TYR 35 HB2 0.14 -0.00 0.10 -0.04 3.06 3.26 2gatA1 TYR 35 HB3 0.08 0.04 0.07 -0.04 2.98 3.13 2gatA1 TYR 35 HD2 0.08 0.04 -0.20 -0.04 7.15 7.03 2gatA1 TYR 35 HE2 0.05 0.00 -0.18 -0.04 6.85 6.68 2gatA1 LYS 36 H 0.19 0.56 -0.16 -0.55 8.42 8.45 2gatA1 LYS 36 HA 0.10 -0.02 0.42 -0.75 4.32 4.08 2gatA1 LYS 36 HB2 0.09 0.01 0.18 -0.04 1.87 2.11 2gatA1 LYS 36 HB3 0.05 0.05 0.22 -0.04 1.79 2.07 2gatA1 LYS 36 HG2 -0.00 0.02 -0.19 -0.04 1.46 1.25 2gatA1 LYS 36 HG3 0.03 -0.04 0.07 -0.04 1.46 1.48 2gatA1 LYS 36 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 2gatA1 LYS 36 HD3 0.04 -0.02 0.01 -0.04 1.68 1.66 2gatA1 LYS 36 HE2 0.03 -0.00 0.01 -0.04 2.99 2.98 2gatA1 LYS 36 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 2gatA1 LEU 37 H -0.04 0.56 -0.16 -0.55 8.37 8.18 2gatA1 LEU 37 HA -0.17 0.02 0.48 -0.75 4.35 3.92 2gatA1 LEU 37 HB2 -0.08 0.10 0.18 -0.04 1.64 1.80 2gatA1 LEU 37 HB3 -0.38 -0.05 -0.02 -0.04 1.64 1.16 2gatA1 LEU 37 HG -0.12 -0.02 0.05 -0.04 1.64 1.51 2gatA1 LEU 37 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.85 2gatA1 LEU 37 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.79 2gatA1 HIS 38 H -0.25 0.56 -0.01 -0.55 8.41 8.17 2gatA1 HIS 38 HA -0.22 0.15 0.84 -0.75 4.63 4.65 2gatA1 HIS 38 HB2 -0.79 0.04 0.06 -0.04 3.26 2.53 2gatA1 HIS 38 HB3 -0.29 -0.05 0.05 -0.04 3.20 2.87 2gatA1 HIS 38 HD2 -0.66 0.05 0.00 -0.04 6.97 6.32 2gatA1 HIS 38 HE1 -0.08 -0.03 -0.03 -0.04 7.75 7.56 2gatA1 GLN 39 H -0.30 0.84 0.18 -0.55 8.47 8.64 2gatA1 GLN 39 HA -1.09 -0.04 0.36 -0.75 4.36 2.84 2gatA1 GLN 39 HB2 -0.13 0.00 0.04 -0.04 2.15 2.02 2gatA1 GLN 39 HB3 -0.16 0.06 -0.41 -0.04 2.02 1.46 2gatA1 GLN 39 HG2 -0.11 0.01 0.20 -0.04 2.40 2.46 2gatA1 GLN 39 HG3 -0.12 -0.09 0.15 -0.04 2.39 2.29 2gatA1 GLN 39 HE21 -0.00 -0.02 0.04 -0.04 6.97 6.95 2gatA1 GLN 39 HE22 0.01 -0.03 0.02 -0.04 7.69 7.64 2gatA1 VAL 40 H -0.45 0.12 -0.18 -0.55 8.24 7.18 2gatA1 VAL 40 HA -0.11 0.11 0.76 -0.75 4.13 4.14 2gatA1 VAL 40 HB 0.02 0.01 -0.00 -0.04 2.12 2.11 2gatA1 VAL 40 HG13 -0.05 0.07 -0.19 -0.04 0.97 0.75 2gatA1 VAL 40 HG23 0.05 -0.04 -0.21 -0.04 0.95 0.70 2gatA1 ASN 41 H 0.08 0.14 0.12 -0.55 8.53 8.33 2gatA1 ASN 41 HA 0.23 0.05 0.61 -0.75 4.76 4.89 2gatA1 ASN 41 HB2 0.10 0.07 0.05 -0.04 2.88 3.06 2gatA1 ASN 41 HB3 0.17 -0.01 0.07 -0.04 2.79 2.99 2gatA1 ASN 41 HD21 0.06 0.03 -0.02 -0.04 7.03 7.06 2gatA1 ASN 41 HD22 0.04 -0.01 -0.01 -0.04 7.74 7.72 2gatA1 ARG 42 H 0.05 0.12 0.16 -0.55 8.46 8.23 2gatA1 ARG 42 HA -0.01 0.21 0.86 -0.75 4.34 4.65 2gatA1 ARG 42 HB2 -0.20 0.02 0.04 -0.04 1.90 1.72 2gatA1 ARG 42 HB3 -0.19 0.04 -0.13 -0.04 1.80 1.47 2gatA1 ARG 42 HG2 -0.17 -0.08 0.08 -0.04 1.67 1.46 2gatA1 ARG 42 HG3 -0.19 0.11 -0.18 -0.04 1.67 1.37 2gatA1 ARG 42 HD2 -1.77 0.03 -0.06 -0.04 3.22 1.39 2gatA1 ARG 42 HD3 -0.53 -0.10 -0.06 -0.04 3.22 2.49 2gatA1 PRO 43 HA -0.02 0.09 0.40 -0.51 4.44 4.40 2gatA1 PRO 43 HB2 -0.03 -0.10 0.05 -0.04 2.28 2.16 2gatA1 PRO 43 HB3 -0.02 0.08 0.13 -0.04 2.02 2.18 2gatA1 PRO 43 HG2 -0.04 0.01 0.09 -0.04 2.03 2.06 2gatA1 PRO 43 HG3 -0.02 0.09 0.09 -0.04 2.03 2.15 2gatA1 PRO 43 HD2 -0.05 0.11 0.22 -0.04 3.68 3.91 2gatA1 PRO 43 HD3 -0.01 0.21 0.18 -0.04 3.65 3.98 2gatA1 LEU 44 H -0.02 0.19 0.17 -0.55 8.37 8.16 2gatA1 LEU 44 HA -0.04 0.09 0.50 -0.75 4.35 4.16 2gatA1 LEU 44 HB2 -0.01 0.01 0.14 -0.04 1.64 1.73 2gatA1 LEU 44 HB3 -0.02 0.02 0.23 -0.04 1.64 1.83 2gatA1 LEU 44 HG -0.01 -0.02 0.13 -0.04 1.64 1.70 2gatA1 LEU 44 HD13 -0.00 0.03 0.07 -0.04 0.93 0.99 2gatA1 LEU 44 HD23 0.00 0.04 0.05 -0.04 0.89 0.94 2gatA1 THR 45 H -0.04 0.14 -0.83 -0.55 8.28 7.00 2gatA1 THR 45 HA -0.02 0.12 0.43 -0.75 4.39 4.17 2gatA1 THR 45 HB -0.02 0.03 0.09 -0.04 4.32 4.38 2gatA1 THR 45 HG23 -0.02 -0.02 -0.02 -0.04 1.22 1.12 2gatA1 MET 46 H -0.06 0.11 -0.46 -0.55 8.47 7.51 2gatA1 MET 46 HA -0.05 0.15 0.61 -0.75 4.52 4.47 2gatA1 MET 46 HB2 -0.10 0.00 0.00 -0.04 2.15 2.02 2gatA1 MET 46 HB3 -0.09 -0.02 -0.05 -0.04 2.03 1.83 2gatA1 MET 46 HG2 -0.08 -0.06 -0.02 -0.04 2.63 2.43 2gatA1 MET 46 HG3 -0.05 0.02 0.13 -0.04 2.56 2.62 2gatA1 MET 46 HE3 -0.04 -0.01 -0.01 -0.04 2.10 2.00 2gatA1 ARG 47 H -0.04 0.23 -0.32 -0.55 8.46 7.77 2gatA1 ARG 47 HA -0.04 0.02 0.67 -0.75 4.34 4.24 2gatA1 ARG 47 HB2 -0.03 0.04 0.18 -0.04 1.90 2.05 2gatA1 ARG 47 HB3 -0.02 0.04 -0.06 -0.04 1.80 1.73 2gatA1 ARG 47 HG2 -0.03 0.06 0.10 -0.04 1.67 1.77 2gatA1 ARG 47 HG3 -0.04 -0.06 0.04 -0.04 1.67 1.58 2gatA1 ARG 47 HD2 -0.03 -0.14 0.05 -0.04 3.22 3.06 2gatA1 ARG 47 HD3 -0.02 0.00 0.11 -0.04 3.22 3.27 2gatA1 LYS 48 H -0.03 0.18 0.23 -0.55 8.42 8.24 2gatA1 LYS 48 HA -0.02 0.14 0.77 -0.75 4.32 4.46 2gatA1 LYS 48 HB2 -0.02 0.04 -0.01 -0.04 1.87 1.84 2gatA1 LYS 48 HB3 -0.02 -0.10 -0.01 -0.04 1.79 1.62 2gatA1 LYS 48 HG2 -0.02 0.02 -0.06 -0.04 1.46 1.36 2gatA1 LYS 48 HG3 -0.02 0.07 -0.46 -0.04 1.46 1.01 2gatA1 LYS 48 HD2 -0.02 -0.03 -0.07 -0.04 1.69 1.54 2gatA1 LYS 48 HD3 -0.02 -0.04 -0.08 -0.04 1.68 1.50 2gatA1 LYS 48 HE2 -0.02 0.07 -0.07 -0.04 2.99 2.93 2gatA1 LYS 48 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 2gatA1 ASP 49 H -0.01 0.09 0.11 -0.55 8.40 8.05 2gatA1 ASP 49 HA -0.00 0.05 0.43 -0.75 4.63 4.35 2gatA1 ASP 49 HB2 -0.00 -0.12 0.22 -0.04 2.71 2.77 2gatA1 ASP 49 HB3 -0.00 0.03 0.07 -0.04 2.70 2.75 2gatA1 GLY 50 H -0.01 -0.00 0.02 -0.55 8.43 7.89 2gatA1 GLY 50 HA2 -0.01 0.08 0.43 -0.51 4.01 4.00 2gatA1 GLY 50 HA3 -0.01 0.01 0.30 -0.51 4.01 3.80 2gatA1 ILE 51 H -0.02 0.09 0.10 -0.55 8.25 7.87 2gatA1 ILE 51 HA -0.05 0.12 0.65 -0.75 4.18 4.15 2gatA1 ILE 51 HB -0.03 0.00 0.02 -0.04 1.89 1.83 2gatA1 ILE 51 HG12 -0.07 0.08 -0.26 -0.04 1.49 1.19 2gatA1 ILE 51 HG13 -0.04 -0.04 -0.05 -0.04 1.21 1.03 2gatA1 ILE 51 HG23 -0.06 0.05 -0.04 -0.04 0.93 0.84 2gatA1 ILE 51 HD13 -0.08 -0.03 -0.25 -0.04 0.88 0.48 2gatA1 GLN 52 H -0.04 0.08 0.13 -0.55 8.47 8.10 2gatA1 GLN 52 HA -0.02 0.08 0.50 -0.75 4.36 4.17 2gatA1 GLN 52 HB2 -0.03 -0.05 0.09 -0.04 2.15 2.12 2gatA1 GLN 52 HB3 -0.02 0.06 0.03 -0.04 2.02 2.05 2gatA1 GLN 52 HG2 -0.02 0.02 -0.01 -0.04 2.40 2.35 2gatA1 GLN 52 HG3 -0.03 -0.01 -0.01 -0.04 2.39 2.30 2gatA1 GLN 52 HE21 -0.03 -0.08 0.03 -0.04 6.97 6.86 2gatA1 GLN 52 HE22 -0.02 0.02 0.01 -0.04 7.69 7.66 2gatA1 THR 53 H -0.01 0.17 0.19 -0.55 8.28 8.08 2gatA1 THR 53 HA -0.02 0.16 0.77 -0.75 4.39 4.55 2gatA1 THR 53 HB -0.01 0.05 -0.05 -0.04 4.32 4.27 2gatA1 THR 53 HG23 -0.01 0.02 -0.03 -0.04 1.22 1.16 2gatA1 ARG 54 H -0.01 0.24 0.14 -0.55 8.46 8.27 2gatA1 ARG 54 HA -0.01 0.12 0.67 -0.75 4.34 4.37 2gatA1 ARG 54 HB2 -0.01 -0.00 -0.32 -0.04 1.90 1.53 2gatA1 ARG 54 HB3 -0.01 0.04 -0.12 -0.04 1.80 1.67 2gatA1 ARG 54 HG2 -0.00 0.02 -0.02 -0.04 1.67 1.63 2gatA1 ARG 54 HG3 -0.00 -0.20 0.14 -0.04 1.67 1.57 2gatA1 ARG 54 HD2 -0.01 0.12 0.08 -0.04 3.22 3.38 2gatA1 ARG 54 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2gatA1 ASN 55 H -0.00 0.11 0.10 -0.55 8.53 8.19 2gatA1 ASN 55 HA -0.00 0.00 0.41 -0.75 4.76 4.42 2gatA1 ASN 55 HB2 -0.00 -0.05 0.13 -0.04 2.88 2.92 2gatA1 ASN 55 HB3 -0.00 0.11 -0.10 -0.04 2.79 2.76 2gatA1 ASN 55 HD21 -0.00 -0.00 0.00 -0.04 7.03 6.99 2gatA1 ASN 55 HD22 -0.00 0.00 0.01 -0.04 7.74 7.70 2gatA1 ARG 56 H -0.00 0.05 0.20 -0.55 8.46 8.15 2gatA1 ARG 56 HA -0.00 -0.03 0.42 -0.75 4.34 3.97 2gatA1 ARG 56 HB2 -0.00 -0.06 0.16 -0.04 1.90 1.96 2gatA1 ARG 56 HB3 -0.00 0.10 0.02 -0.04 1.80 1.88 2gatA1 ARG 56 HG2 -0.00 0.01 0.08 -0.04 1.67 1.72 2gatA1 ARG 56 HG3 -0.00 -0.04 0.14 -0.04 1.67 1.73 2gatA1 ARG 56 HD2 -0.00 -0.01 0.04 -0.04 3.22 3.20 2gatA1 ARG 56 HD3 -0.00 0.02 0.03 -0.04 3.22 3.23 2gatA1 LYS 57 H -0.00 0.02 0.18 -0.55 8.42 8.06 2gatA1 LYS 57 HA -0.00 0.02 0.31 -0.75 4.32 3.90 2gatA1 LYS 57 HB2 -0.00 -0.11 0.19 -0.04 1.87 1.91 2gatA1 LYS 57 HB3 -0.00 0.00 0.16 -0.04 1.79 1.91 2gatA1 LYS 57 HG2 -0.00 -0.08 0.08 -0.04 1.46 1.42 2gatA1 LYS 57 HG3 -0.00 0.28 -0.16 -0.04 1.46 1.54 2gatA1 LYS 57 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 2gatA1 LYS 57 HD3 -0.00 -0.03 0.04 -0.04 1.68 1.65 2gatA1 LYS 57 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.92 2gatA1 LYS 57 HE3 -0.00 0.09 -0.01 -0.04 2.99 3.03 2gatA1 VAL 58 H -0.00 0.03 0.16 -0.55 8.24 7.88 2gatA1 VAL 58 HA -0.00 0.06 0.37 -0.75 4.13 3.81 2gatA1 VAL 58 HB -0.00 0.04 0.15 -0.04 2.12 2.27 2gatA1 VAL 58 HG13 0.00 -0.02 0.07 -0.04 0.97 0.98 2gatA1 VAL 58 HG23 0.00 -0.02 -0.08 -0.04 0.95 0.81 2gatA1 SER 59 H -0.00 0.09 0.12 -0.55 8.46 8.13 2gatA1 SER 59 HA -0.00 0.17 0.36 -0.75 4.49 4.27 2gatA1 SER 59 HB2 0.00 0.01 0.15 -0.04 3.95 4.07 2gatA1 SER 59 HB3 -0.00 0.00 0.14 -0.04 3.93 4.03 2gatA1 SER 60 H 0.00 0.53 -1.07 -0.55 8.46 7.37 2gatA1 SER 60 HA 0.00 -0.04 0.31 -0.75 4.49 4.01 2gatA1 SER 60 HB2 0.00 -0.06 0.04 -0.04 3.95 3.88 2gatA1 SER 60 HB3 0.00 0.04 0.04 -0.04 3.93 3.97 2gatA1 LYS 61 H 0.00 0.18 0.27 -0.55 8.42 8.31 2gatA1 LYS 61 HA 0.00 0.17 0.61 -0.75 4.32 4.34 2gatA1 LYS 61 HB2 0.00 0.33 -0.37 -0.04 1.87 1.79 2gatA1 LYS 61 HB3 0.00 -0.11 0.00 -0.04 1.79 1.64 2gatA1 LYS 61 HG2 0.00 -0.21 0.08 -0.04 1.46 1.29 2gatA1 LYS 61 HG3 0.00 0.08 0.08 -0.04 1.46 1.58 2gatA1 LYS 61 HD2 0.00 0.02 -0.01 -0.04 1.69 1.67 2gatA1 LYS 61 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 2gatA1 LYS 61 HE2 0.00 -0.03 -0.13 -0.04 2.99 2.79 2gatA1 LYS 61 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 2gatA1 GLY 62 H 0.00 0.23 0.11 -0.55 8.43 8.23 2gatA1 GLY 62 HA2 0.00 0.09 0.46 -0.51 4.01 4.05 2gatA1 GLY 62 HA3 0.00 0.05 0.35 -0.51 4.01 3.91 2gatA1 LYS 63 H 0.00 -0.23 -1.99 -0.55 8.42 5.65 2gatA1 LYS 63 HA 0.00 0.00 0.22 -0.75 4.32 3.78 2gatA1 LYS 63 HB2 0.00 -0.07 -0.04 -0.04 1.87 1.72 2gatA1 LYS 63 HB3 0.00 0.00 -0.17 -0.04 1.79 1.58 2gatA1 LYS 63 HG2 0.00 0.02 -0.01 -0.04 1.46 1.43 2gatA1 LYS 63 HG3 0.00 -0.04 0.04 -0.04 1.46 1.42 2gatA1 LYS 63 HD2 0.00 0.01 0.00 -0.04 1.69 1.66 2gatA1 LYS 63 HD3 0.00 0.05 0.09 -0.04 1.68 1.78 2gatA1 LYS 63 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.90 2gatA1 LYS 63 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 2gatA1 LYS 64 H 0.00 -0.00 -0.13 -0.55 8.42 7.74 2gatA1 LYS 64 HA 0.00 0.22 0.79 -0.75 4.32 4.58 2gatA1 LYS 64 HB2 0.00 -0.02 -0.24 -0.04 1.87 1.57 2gatA1 LYS 64 HB3 0.00 0.00 0.09 -0.04 1.79 1.85 2gatA1 LYS 64 HG2 0.00 0.13 0.18 -0.04 1.46 1.73 2gatA1 LYS 64 HG3 0.00 0.07 0.05 -0.04 1.46 1.54 2gatA1 LYS 64 HD2 0.00 -0.04 0.10 -0.04 1.69 1.70 2gatA1 LYS 64 HD3 0.00 0.05 0.05 -0.04 1.68 1.74 2gatA1 LYS 64 HE2 0.00 0.01 0.01 -0.04 2.99 2.96 2gatA1 LYS 64 HE3 0.00 0.03 -0.02 -0.04 2.99 2.95 2gatA1 ARG 65 H 0.00 0.10 0.13 -0.55 8.46 8.15 2gatA1 ARG 65 HA 0.00 0.02 0.34 -0.75 4.34 3.94 2gatA1 ARG 65 HB2 0.00 0.01 -0.30 -0.04 1.90 1.57 2gatA1 ARG 65 HB3 0.00 -0.23 0.29 -0.04 1.80 1.81 2gatA1 ARG 65 HG2 0.00 0.01 0.03 -0.04 1.67 1.67 2gatA1 ARG 65 HG3 0.00 -0.01 0.04 -0.04 1.67 1.66 2gatA1 ARG 65 HD2 0.00 0.01 0.00 -0.04 3.22 3.19 2gatA1 ARG 65 HD3 0.00 0.00 -0.02 -0.04 3.22 3.17 2gatA1 ARG 66 H 0.00 0.09 0.13 -0.55 8.46 8.13 2gatA1 ARG 66 HA 0.00 0.16 0.31 -0.75 4.34 4.06 2gatA1 ARG 66 HB2 0.00 -0.01 0.04 -0.04 1.90 1.90 2gatA1 ARG 66 HB3 0.00 0.15 -0.05 -0.04 1.80 1.86 2gatA1 ARG 66 HG2 0.00 -0.04 -0.05 -0.04 1.67 1.54 2gatA1 ARG 66 HG3 0.00 0.02 -0.05 -0.04 1.67 1.60 2gatA1 ARG 66 HD2 0.00 -0.11 -0.42 -0.04 3.22 2.65 2gatA1 ARG 66 HD3 0.00 -0.00 -0.09 -0.04 3.22 3.08