============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 37 0.840 -12.127 0.642 -1.839 -99.200 -91.000 PHE 71 1.000 5.853 0.720 -1.342 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ghcA5 MET 1 HA -0.00 -0.07 0.22 -0.75 4.52 3.92 1ghcA5 MET 1 HB2 -0.00 -0.01 0.05 -0.04 2.15 2.15 1ghcA5 MET 1 HB3 -0.00 -0.01 0.02 -0.04 2.03 1.99 1ghcA5 MET 1 HG2 -0.00 -0.01 -0.11 -0.04 2.63 2.47 1ghcA5 MET 1 HG3 -0.00 -0.03 0.03 -0.04 2.56 2.52 1ghcA5 MET 1 HE3 -0.00 -0.00 -0.02 -0.04 2.10 2.04 1ghcA5 ALA 2 H 0.00 0.21 0.15 -0.55 8.40 8.21 1ghcA5 ALA 2 HA 0.00 -0.02 0.30 -0.75 4.34 3.87 1ghcA5 ALA 2 HB3 0.00 -0.00 -0.17 -0.04 1.41 1.19 1ghcA5 GLY 3 H 0.01 0.07 0.06 -0.55 8.43 8.02 1ghcA5 GLY 3 HA2 0.01 0.10 0.48 -0.51 4.01 4.09 1ghcA5 GLY 3 HA3 0.01 0.06 0.36 -0.51 4.01 3.93 1ghcA5 PRO 4 HA 0.01 0.21 0.75 -0.51 4.44 4.89 1ghcA5 PRO 4 HB2 0.01 -0.00 0.01 -0.04 2.28 2.25 1ghcA5 PRO 4 HB3 0.01 0.08 0.02 -0.04 2.02 2.09 1ghcA5 PRO 4 HG2 0.02 -0.01 0.14 -0.04 2.03 2.14 1ghcA5 PRO 4 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 1ghcA5 PRO 4 HD2 0.02 0.10 0.21 -0.04 3.68 3.97 1ghcA5 PRO 4 HD3 0.01 0.16 0.13 -0.04 3.65 3.90 1ghcA5 SER 5 H 0.00 0.25 -0.02 -0.55 8.46 8.15 1ghcA5 SER 5 HA 0.00 0.09 0.22 -0.75 4.49 4.05 1ghcA5 SER 5 HB2 0.01 0.21 -0.00 -0.04 3.95 4.12 1ghcA5 SER 5 HB3 -0.01 -0.03 0.07 -0.04 3.93 3.92 1ghcA5 VAL 6 H 0.06 0.41 0.33 -0.55 8.24 8.49 1ghcA5 VAL 6 HA 0.07 -0.14 0.41 -0.75 4.13 3.71 1ghcA5 VAL 6 HB 0.10 0.13 0.26 -0.04 2.12 2.56 1ghcA5 VAL 6 HG13 0.03 0.03 0.11 -0.04 0.97 1.10 1ghcA5 VAL 6 HG23 0.16 -0.04 0.00 -0.04 0.95 1.03 1ghcA5 THR 7 H 0.03 -0.21 0.38 -0.55 8.28 7.93 1ghcA5 THR 7 HA 0.01 0.07 0.42 -0.75 4.39 4.13 1ghcA5 THR 7 HB 0.01 0.09 0.00 -0.04 4.32 4.37 1ghcA5 THR 7 HG23 0.01 -0.02 0.16 -0.04 1.22 1.32 1ghcA5 GLU 8 H 0.01 0.56 -0.06 -0.55 8.60 8.56 1ghcA5 GLU 8 HA 0.01 0.18 0.78 -0.75 4.29 4.51 1ghcA5 GLU 8 HB2 0.01 0.01 -0.02 -0.04 2.09 2.05 1ghcA5 GLU 8 HB3 0.00 -0.01 0.15 -0.04 1.99 2.10 1ghcA5 GLU 8 HG2 0.00 0.04 -0.00 -0.04 2.34 2.34 1ghcA5 GLU 8 HG3 0.00 0.09 -0.08 -0.04 2.34 2.31 1ghcA5 LEU 9 H 0.02 -0.26 -0.15 -0.55 8.37 7.44 1ghcA5 LEU 9 HA 0.01 0.28 0.82 -0.75 4.35 4.71 1ghcA5 LEU 9 HB2 0.02 -0.04 -0.29 -0.04 1.64 1.29 1ghcA5 LEU 9 HB3 0.04 -0.16 -0.39 -0.04 1.64 1.10 1ghcA5 LEU 9 HG 0.06 -0.00 -0.46 -0.04 1.64 1.19 1ghcA5 LEU 9 HD13 0.01 0.03 -0.02 -0.04 0.93 0.91 1ghcA5 LEU 9 HD23 0.13 0.00 -0.10 -0.04 0.89 0.88 1ghcA5 ILE 10 H 0.03 -0.03 0.05 -0.55 8.25 7.75 1ghcA5 ILE 10 HA 0.04 0.15 0.39 -0.75 4.18 4.01 1ghcA5 ILE 10 HB 0.02 0.03 0.12 -0.04 1.89 2.01 1ghcA5 ILE 10 HG12 0.05 0.01 -0.11 -0.04 1.49 1.39 1ghcA5 ILE 10 HG13 0.04 -0.04 -0.04 -0.04 1.21 1.13 1ghcA5 ILE 10 HG23 0.02 0.02 -0.19 -0.04 0.93 0.73 1ghcA5 ILE 10 HD13 0.01 0.02 -0.17 -0.04 0.88 0.70 1ghcA5 THR 11 H 0.02 0.13 -0.19 -0.55 8.28 7.69 1ghcA5 THR 11 HA 0.02 0.10 0.29 -0.75 4.39 4.05 1ghcA5 THR 11 HB 0.01 -0.03 -0.01 -0.04 4.32 4.26 1ghcA5 THR 11 HG23 0.01 0.04 -0.09 -0.04 1.22 1.13 1ghcA5 LYS 12 H 0.02 -0.01 -1.33 -0.55 8.42 6.55 1ghcA5 LYS 12 HA 0.01 0.11 0.44 -0.75 4.32 4.14 1ghcA5 LYS 12 HB2 0.02 0.07 0.10 -0.04 1.87 2.02 1ghcA5 LYS 12 HB3 0.01 -0.01 -0.03 -0.04 1.79 1.72 1ghcA5 LYS 12 HG2 0.01 -0.00 0.04 -0.04 1.46 1.47 1ghcA5 LYS 12 HG3 0.01 0.15 0.08 -0.04 1.46 1.65 1ghcA5 LYS 12 HD2 0.00 -0.00 0.04 -0.04 1.69 1.68 1ghcA5 LYS 12 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 1ghcA5 LYS 12 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 1ghcA5 LYS 12 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1ghcA5 ALA 13 H 0.03 0.34 -0.08 -0.55 8.40 8.14 1ghcA5 ALA 13 HA 0.02 0.04 0.55 -0.75 4.34 4.20 1ghcA5 ALA 13 HB3 0.04 0.00 0.08 -0.04 1.41 1.49 1ghcA5 VAL 14 H 0.04 0.20 -0.66 -0.55 8.24 7.26 1ghcA5 VAL 14 HA 0.07 -0.07 0.30 -0.75 4.13 3.68 1ghcA5 VAL 14 HB 0.04 -0.17 0.13 -0.04 2.12 2.08 1ghcA5 VAL 14 HG13 0.02 -0.03 -0.02 -0.04 0.97 0.90 1ghcA5 VAL 14 HG23 0.05 -0.07 0.05 -0.04 0.95 0.95 1ghcA5 SER 15 H 0.02 0.12 -0.41 -0.55 8.46 7.64 1ghcA5 SER 15 HA 0.02 0.22 0.90 -0.75 4.49 4.87 1ghcA5 SER 15 HB2 0.02 -0.01 0.04 -0.04 3.95 3.95 1ghcA5 SER 15 HB3 0.01 -0.00 -0.09 -0.04 3.93 3.81 1ghcA5 ALA 16 H 0.02 0.08 -0.04 -0.55 8.40 7.92 1ghcA5 ALA 16 HA 0.01 -0.01 0.33 -0.75 4.34 3.91 1ghcA5 ALA 16 HB3 0.01 0.00 0.12 -0.04 1.41 1.50 1ghcA5 SER 17 H 0.02 0.36 -0.50 -0.55 8.46 7.79 1ghcA5 SER 17 HA 0.01 -0.04 0.44 -0.75 4.49 4.15 1ghcA5 SER 17 HB2 0.01 0.15 -0.02 -0.04 3.95 4.05 1ghcA5 SER 17 HB3 -0.01 -0.17 -0.15 -0.04 3.93 3.57 1ghcA5 LYS 18 H -0.00 0.08 0.15 -0.55 8.42 8.10 1ghcA5 LYS 18 HA -0.00 0.21 0.59 -0.75 4.32 4.37 1ghcA5 LYS 18 HB2 -0.00 -0.07 0.25 -0.04 1.87 2.00 1ghcA5 LYS 18 HB3 -0.00 -0.02 0.16 -0.04 1.79 1.88 1ghcA5 LYS 18 HG2 0.00 0.20 -0.01 -0.04 1.46 1.61 1ghcA5 LYS 18 HG3 -0.00 -0.04 0.11 -0.04 1.46 1.49 1ghcA5 LYS 18 HD2 -0.00 -0.05 0.05 -0.04 1.69 1.64 1ghcA5 LYS 18 HD3 -0.00 0.04 0.01 -0.04 1.68 1.69 1ghcA5 LYS 18 HE2 0.00 0.04 0.04 -0.04 2.99 3.02 1ghcA5 LYS 18 HE3 -0.00 -0.04 0.03 -0.04 2.99 2.94 1ghcA5 GLU 19 H -0.01 0.68 0.03 -0.55 8.60 8.76 1ghcA5 GLU 19 HA -0.02 0.18 0.69 -0.75 4.29 4.38 1ghcA5 GLU 19 HB2 -0.03 0.02 -0.37 -0.04 2.09 1.67 1ghcA5 GLU 19 HB3 -0.05 -0.23 -0.09 -0.04 1.99 1.57 1ghcA5 GLU 19 HG2 -0.06 -0.13 -0.01 -0.04 2.34 2.10 1ghcA5 GLU 19 HG3 -0.03 0.12 0.14 -0.04 2.34 2.52 1ghcA5 ARG 20 H -0.04 0.15 0.05 -0.55 8.46 8.07 1ghcA5 ARG 20 HA -0.02 0.31 0.89 -0.75 4.34 4.76 1ghcA5 ARG 20 HB2 -0.01 0.03 0.20 -0.04 1.90 2.07 1ghcA5 ARG 20 HB3 -0.01 0.08 -0.04 -0.04 1.80 1.79 1ghcA5 ARG 20 HG2 -0.03 -0.09 -0.01 -0.04 1.67 1.50 1ghcA5 ARG 20 HG3 -0.02 0.02 0.04 -0.04 1.67 1.67 1ghcA5 ARG 20 HD2 -0.01 0.04 -0.01 -0.04 3.22 3.19 1ghcA5 ARG 20 HD3 -0.01 0.02 -0.09 -0.04 3.22 3.09 1ghcA5 LYS 21 H -0.07 0.04 -0.14 -0.55 8.42 7.68 1ghcA5 LYS 21 HA -0.08 0.07 0.45 -0.75 4.32 4.01 1ghcA5 LYS 21 HB2 -0.13 0.01 0.09 -0.04 1.87 1.80 1ghcA5 LYS 21 HB3 -0.07 0.23 -0.06 -0.04 1.79 1.85 1ghcA5 LYS 21 HG2 -0.08 -0.17 -0.19 -0.04 1.46 0.98 1ghcA5 LYS 21 HG3 -0.14 -0.14 -0.12 -0.04 1.46 1.02 1ghcA5 LYS 21 HD2 -0.06 0.07 -0.08 -0.04 1.69 1.58 1ghcA5 LYS 21 HD3 -0.05 0.03 -0.10 -0.04 1.68 1.52 1ghcA5 LYS 21 HE2 -0.05 0.08 -0.05 -0.04 2.99 2.93 1ghcA5 LYS 21 HE3 -0.07 -0.03 -0.05 -0.04 2.99 2.81 1ghcA5 GLY 22 H -0.11 0.20 0.00 -0.55 8.43 7.97 1ghcA5 GLY 22 HA2 -0.13 0.12 0.32 -0.51 4.01 3.81 1ghcA5 GLY 22 HA3 -0.33 0.04 0.47 -0.51 4.01 3.67 1ghcA5 LEU 23 H -0.26 -0.14 -0.83 -0.55 8.37 6.60 1ghcA5 LEU 23 HA -0.19 0.07 0.25 -0.75 4.35 3.73 1ghcA5 LEU 23 HB2 -0.14 -0.06 -0.41 -0.04 1.64 0.99 1ghcA5 LEU 23 HB3 -0.10 -0.08 0.11 -0.04 1.64 1.53 1ghcA5 LEU 23 HG -0.05 -0.10 0.04 -0.04 1.64 1.48 1ghcA5 LEU 23 HD13 -0.06 0.05 0.02 -0.04 0.93 0.89 1ghcA5 LEU 23 HD23 -0.09 0.02 -0.11 -0.04 0.89 0.67 1ghcA5 SER 24 H -0.10 0.09 0.01 -0.55 8.46 7.92 1ghcA5 SER 24 HA -0.01 0.25 0.82 -0.75 4.49 4.79 1ghcA5 SER 24 HB2 -0.01 -0.07 0.13 -0.04 3.95 3.96 1ghcA5 SER 24 HB3 0.04 0.10 0.22 -0.04 3.93 4.26 1ghcA5 LEU 25 H 0.18 0.41 -0.33 -0.55 8.37 8.09 1ghcA5 LEU 25 HA 0.38 -0.06 0.32 -0.75 4.35 4.24 1ghcA5 LEU 25 HB2 0.11 0.29 0.50 -0.04 1.64 2.49 1ghcA5 LEU 25 HB3 0.10 -0.09 0.16 -0.04 1.64 1.77 1ghcA5 LEU 25 HG 0.46 -0.06 -0.33 -0.04 1.64 1.67 1ghcA5 LEU 25 HD13 0.11 0.10 -0.08 -0.04 0.93 1.02 1ghcA5 LEU 25 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1ghcA5 ALA 26 H 0.10 0.02 -0.06 -0.55 8.40 7.92 1ghcA5 ALA 26 HA 0.04 0.18 0.54 -0.75 4.34 4.34 1ghcA5 ALA 26 HB3 0.01 0.04 -0.15 -0.04 1.41 1.27 1ghcA5 ALA 27 H -0.01 0.15 0.02 -0.55 8.40 8.01 1ghcA5 ALA 27 HA 0.01 0.14 0.23 -0.75 4.34 3.97 1ghcA5 ALA 27 HB3 -0.03 0.02 -0.05 -0.04 1.41 1.31 1ghcA5 LEU 28 H 0.07 -0.16 -0.68 -0.55 8.37 7.05 1ghcA5 LEU 28 HA 0.07 0.26 0.41 -0.75 4.35 4.34 1ghcA5 LEU 28 HB2 0.21 0.17 -0.00 -0.04 1.64 1.97 1ghcA5 LEU 28 HB3 0.23 -0.16 0.09 -0.04 1.64 1.76 1ghcA5 LEU 28 HG 0.09 -0.10 -0.19 -0.04 1.64 1.41 1ghcA5 LEU 28 HD13 0.07 0.02 -0.18 -0.04 0.93 0.80 1ghcA5 LEU 28 HD23 0.13 0.03 -0.06 -0.04 0.89 0.94 1ghcA5 LYS 29 H 0.10 0.08 -0.04 -0.55 8.42 8.00 1ghcA5 LYS 29 HA 0.06 0.09 0.43 -0.75 4.32 4.14 1ghcA5 LYS 29 HB2 0.03 0.08 -0.12 -0.04 1.87 1.82 1ghcA5 LYS 29 HB3 0.03 -0.02 0.06 -0.04 1.79 1.82 1ghcA5 LYS 29 HG2 0.03 0.07 -0.00 -0.04 1.46 1.51 1ghcA5 LYS 29 HG3 0.07 -0.06 0.04 -0.04 1.46 1.48 1ghcA5 LYS 29 HD2 0.10 0.06 -0.09 -0.04 1.69 1.72 1ghcA5 LYS 29 HD3 0.11 -0.24 -0.18 -0.04 1.68 1.33 1ghcA5 LYS 29 HE2 0.05 0.51 -0.32 -0.04 2.99 3.18 1ghcA5 LYS 29 HE3 0.04 -0.02 -0.19 -0.04 2.99 2.78 1ghcA5 LYS 30 H 0.05 0.35 -0.24 -0.55 8.42 8.02 1ghcA5 LYS 30 HA 0.03 0.02 0.22 -0.75 4.32 3.84 1ghcA5 LYS 30 HB2 0.03 -0.12 0.04 -0.04 1.87 1.77 1ghcA5 LYS 30 HB3 0.02 0.05 -0.27 -0.04 1.79 1.55 1ghcA5 LYS 30 HG2 0.02 -0.00 0.03 -0.04 1.46 1.46 1ghcA5 LYS 30 HG3 0.01 0.03 -0.04 -0.04 1.46 1.43 1ghcA5 LYS 30 HD2 0.01 -0.01 -0.08 -0.04 1.69 1.56 1ghcA5 LYS 30 HD3 0.01 -0.03 -0.20 -0.04 1.68 1.42 1ghcA5 LYS 30 HE2 0.01 0.01 -0.05 -0.04 2.99 2.93 1ghcA5 LYS 30 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 1ghcA5 ALA 31 H 0.04 0.21 -1.03 -0.55 8.40 7.07 1ghcA5 ALA 31 HA 0.03 0.09 0.51 -0.75 4.34 4.22 1ghcA5 ALA 31 HB3 0.03 0.10 0.13 -0.04 1.41 1.63 1ghcA5 LEU 32 H 0.06 0.27 -0.51 -0.55 8.37 7.64 1ghcA5 LEU 32 HA 0.07 0.08 0.39 -0.75 4.35 4.14 1ghcA5 LEU 32 HB2 0.10 0.26 0.08 -0.04 1.64 2.04 1ghcA5 LEU 32 HB3 0.19 -0.10 0.06 -0.04 1.64 1.74 1ghcA5 LEU 32 HG 0.06 0.21 0.04 -0.04 1.64 1.92 1ghcA5 LEU 32 HD13 0.07 -0.08 -0.12 -0.04 0.93 0.76 1ghcA5 LEU 32 HD23 0.05 0.05 -0.20 -0.04 0.89 0.76 1ghcA5 ALA 33 H 0.07 0.27 -1.17 -0.55 8.40 7.02 1ghcA5 ALA 33 HA 0.14 -0.26 -0.55 -0.75 4.34 2.92 1ghcA5 ALA 33 HB3 0.05 0.04 -0.05 -0.04 1.41 1.41 1ghcA5 ALA 34 H 0.06 0.13 -1.04 -0.55 8.40 7.00 1ghcA5 ALA 34 HA -0.01 0.03 0.23 -0.75 4.34 3.84 1ghcA5 ALA 34 HB3 -0.11 0.01 0.05 -0.04 1.41 1.32 1ghcA5 GLY 35 H 0.04 0.00 -0.98 -0.55 8.43 6.95 1ghcA5 GLY 35 HA2 0.02 -0.02 0.27 -0.51 4.01 3.77 1ghcA5 GLY 35 HA3 0.01 0.07 0.56 -0.51 4.01 4.14 1ghcA5 GLY 36 H 0.02 0.38 -0.17 -0.55 8.43 8.11 1ghcA5 GLY 36 HA2 0.05 0.07 0.62 -0.51 4.01 4.25 1ghcA5 GLY 36 HA3 0.06 -0.08 0.32 -0.51 4.01 3.80 1ghcA5 TYR 37 H 0.17 0.02 0.02 -0.55 8.29 7.95 1ghcA5 TYR 37 HA 0.00 -0.16 0.29 -0.75 4.56 3.94 1ghcA5 TYR 37 HB2 0.00 0.19 -0.32 -0.04 3.06 2.89 1ghcA5 TYR 37 HB3 0.01 -0.11 -0.27 -0.04 2.98 2.56 1ghcA5 TYR 37 HD2 0.00 0.04 -0.05 -0.04 7.15 7.11 1ghcA5 TYR 37 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.79 1ghcA5 ASP 38 H -0.08 -0.22 0.13 -0.55 8.40 7.69 1ghcA5 ASP 38 HA 0.04 0.27 0.56 -0.75 4.63 4.74 1ghcA5 ASP 38 HB2 0.01 0.02 0.16 -0.04 2.71 2.86 1ghcA5 ASP 38 HB3 0.03 0.38 -0.10 -0.04 2.70 2.96 1ghcA5 VAL 39 H -0.13 0.06 -0.03 -0.55 8.24 7.59 1ghcA5 VAL 39 HA -0.11 -0.09 0.16 -0.75 4.13 3.34 1ghcA5 VAL 39 HB -0.02 -0.05 0.03 -0.04 2.12 2.04 1ghcA5 VAL 39 HG13 0.00 -0.05 -0.45 -0.04 0.97 0.43 1ghcA5 VAL 39 HG23 -0.00 0.03 -0.24 -0.04 0.95 0.69 1ghcA5 GLU 40 H -0.07 -0.27 -0.88 -0.55 8.60 6.84 1ghcA5 GLU 40 HA -0.03 0.29 0.89 -0.75 4.29 4.69 1ghcA5 GLU 40 HB2 -0.02 0.21 -0.02 -0.04 2.09 2.22 1ghcA5 GLU 40 HB3 -0.02 -0.04 0.12 -0.04 1.99 2.02 1ghcA5 GLU 40 HG2 -0.01 0.03 0.12 -0.04 2.34 2.43 1ghcA5 GLU 40 HG3 -0.01 0.08 -0.00 -0.04 2.34 2.37 1ghcA5 LYS 41 H -0.03 0.26 0.09 -0.55 8.42 8.19 1ghcA5 LYS 41 HA -0.02 0.18 0.46 -0.75 4.32 4.18 1ghcA5 LYS 41 HB2 -0.01 0.01 0.11 -0.04 1.87 1.95 1ghcA5 LYS 41 HB3 -0.01 0.05 0.05 -0.04 1.79 1.84 1ghcA5 LYS 41 HG2 -0.00 0.04 0.06 -0.04 1.46 1.52 1ghcA5 LYS 41 HG3 -0.01 -0.00 0.03 -0.04 1.46 1.44 1ghcA5 LYS 41 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 1ghcA5 LYS 41 HD3 0.00 0.04 0.02 -0.04 1.68 1.71 1ghcA5 LYS 41 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 1ghcA5 LYS 41 HE3 0.00 0.04 0.01 -0.04 2.99 3.00 1ghcA5 ASN 42 H -0.10 -0.21 -0.64 -0.55 8.53 7.04 1ghcA5 ASN 42 HA -0.12 0.32 0.74 -0.75 4.76 4.95 1ghcA5 ASN 42 HB2 -0.58 -0.16 0.08 -0.04 2.88 2.17 1ghcA5 ASN 42 HB3 -0.32 0.12 0.11 -0.04 2.79 2.67 1ghcA5 ASN 42 HD21 0.01 0.09 -0.23 -0.04 7.03 6.85 1ghcA5 ASN 42 HD22 -0.03 0.18 -0.23 -0.04 7.74 7.62 1ghcA5 ASN 43 H -0.08 0.64 -0.45 -0.55 8.53 8.09 1ghcA5 ASN 43 HA -0.10 -0.10 0.37 -0.75 4.76 4.18 1ghcA5 ASN 43 HB2 -0.05 0.12 -0.65 -0.04 2.88 2.27 1ghcA5 ASN 43 HB3 -0.04 0.09 -0.09 -0.04 2.79 2.71 1ghcA5 ASN 43 HD21 -0.02 0.04 -0.02 -0.04 7.03 6.98 1ghcA5 ASN 43 HD22 -0.02 0.01 0.06 -0.04 7.74 7.75 1ghcA5 SER 44 H -0.08 0.10 -0.75 -0.55 8.46 7.19 1ghcA5 SER 44 HA -0.04 0.15 0.40 -0.75 4.49 4.25 1ghcA5 SER 44 HB2 -0.04 -0.00 -0.01 -0.04 3.95 3.85 1ghcA5 SER 44 HB3 -0.03 0.05 -0.04 -0.04 3.93 3.87 1ghcA5 ARG 45 H -0.12 0.27 -0.48 -0.55 8.46 7.58 1ghcA5 ARG 45 HA -0.03 0.29 0.96 -0.75 4.34 4.80 1ghcA5 ARG 45 HB2 -0.19 0.05 0.09 -0.04 1.90 1.81 1ghcA5 ARG 45 HB3 0.01 -0.01 0.11 -0.04 1.80 1.88 1ghcA5 ARG 45 HG2 -0.04 -0.05 -0.43 -0.04 1.67 1.12 1ghcA5 ARG 45 HG3 -0.01 0.02 -0.02 -0.04 1.67 1.62 1ghcA5 ARG 45 HD2 0.02 -0.04 0.10 -0.04 3.22 3.26 1ghcA5 ARG 45 HD3 0.01 0.06 -0.01 -0.04 3.22 3.23 1ghcA5 ILE 46 H -0.11 0.12 0.05 -0.55 8.25 7.75 1ghcA5 ILE 46 HA -0.01 0.13 0.71 -0.75 4.18 4.26 1ghcA5 ILE 46 HB -0.10 -0.05 0.19 -0.04 1.89 1.89 1ghcA5 ILE 46 HG12 0.01 0.18 -0.04 -0.04 1.49 1.60 1ghcA5 ILE 46 HG13 0.03 -0.02 0.04 -0.04 1.21 1.21 1ghcA5 ILE 46 HG23 -0.01 0.03 -0.16 -0.04 0.93 0.75 1ghcA5 ILE 46 HD13 -0.15 0.02 -0.09 -0.04 0.88 0.62 1ghcA5 LYS 47 H -0.04 0.52 0.06 -0.55 8.42 8.41 1ghcA5 LYS 47 HA -0.01 0.06 0.55 -0.75 4.32 4.17 1ghcA5 LYS 47 HB2 -0.01 0.03 0.17 -0.04 1.87 2.01 1ghcA5 LYS 47 HB3 -0.02 0.03 0.16 -0.04 1.79 1.92 1ghcA5 LYS 47 HG2 -0.03 0.04 0.03 -0.04 1.46 1.46 1ghcA5 LYS 47 HG3 -0.02 -0.01 -0.25 -0.04 1.46 1.14 1ghcA5 LYS 47 HD2 -0.03 -0.01 -0.11 -0.04 1.69 1.50 1ghcA5 LYS 47 HD3 -0.02 -0.03 -0.09 -0.04 1.68 1.50 1ghcA5 LYS 47 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1ghcA5 LYS 47 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 1ghcA5 LEU 48 H -0.02 -0.06 -1.11 -0.55 8.37 6.64 1ghcA5 LEU 48 HA -0.02 0.25 0.78 -0.75 4.35 4.62 1ghcA5 LEU 48 HB2 -0.02 -0.01 -0.02 -0.04 1.64 1.55 1ghcA5 LEU 48 HB3 -0.01 0.05 -0.04 -0.04 1.64 1.59 1ghcA5 LEU 48 HG -0.01 0.11 0.03 -0.04 1.64 1.72 1ghcA5 LEU 48 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.89 1ghcA5 LEU 48 HD23 -0.02 -0.05 -0.35 -0.04 0.89 0.43 1ghcA5 GLY 49 H -0.01 0.33 -0.08 -0.55 8.43 8.13 1ghcA5 GLY 49 HA2 -0.00 0.19 0.41 -0.51 4.01 4.10 1ghcA5 GLY 49 HA3 0.01 0.01 0.26 -0.51 4.01 3.79 1ghcA5 LEU 50 H -0.01 0.16 -0.48 -0.55 8.37 7.49 1ghcA5 LEU 50 HA -0.04 0.06 0.77 -0.75 4.35 4.39 1ghcA5 LEU 50 HB2 0.00 -0.06 0.12 -0.04 1.64 1.66 1ghcA5 LEU 50 HB3 -0.02 0.03 0.25 -0.04 1.64 1.87 1ghcA5 LEU 50 HG -0.08 0.04 -0.32 -0.04 1.64 1.25 1ghcA5 LEU 50 HD13 -0.02 -0.04 0.03 -0.04 0.93 0.85 1ghcA5 LEU 50 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 1ghcA5 LYS 51 H -0.03 0.16 -0.36 -0.55 8.42 7.64 1ghcA5 LYS 51 HA -0.05 0.06 0.29 -0.75 4.32 3.86 1ghcA5 LYS 51 HB2 -0.02 0.17 0.21 -0.04 1.87 2.18 1ghcA5 LYS 51 HB3 -0.02 0.02 0.07 -0.04 1.79 1.82 1ghcA5 LYS 51 HG2 -0.02 0.01 0.03 -0.04 1.46 1.44 1ghcA5 LYS 51 HG3 -0.03 -0.01 0.03 -0.04 1.46 1.41 1ghcA5 LYS 51 HD2 -0.02 0.01 0.03 -0.04 1.69 1.67 1ghcA5 LYS 51 HD3 -0.04 -0.03 0.05 -0.04 1.68 1.62 1ghcA5 LYS 51 HE2 -0.01 0.00 0.03 -0.04 2.99 2.96 1ghcA5 LYS 51 HE3 -0.02 -0.04 0.08 -0.04 2.99 2.97 1ghcA5 SER 52 H -0.03 -0.03 -1.18 -0.55 8.46 6.68 1ghcA5 SER 52 HA -0.03 0.11 0.68 -0.75 4.49 4.49 1ghcA5 SER 52 HB2 -0.02 0.07 0.05 -0.04 3.95 4.02 1ghcA5 SER 52 HB3 -0.02 -0.05 0.08 -0.04 3.93 3.90 1ghcA5 LEU 53 H -0.04 0.04 -0.36 -0.55 8.37 7.46 1ghcA5 LEU 53 HA -0.03 0.10 0.67 -0.75 4.35 4.33 1ghcA5 LEU 53 HB2 -0.03 0.13 0.47 -0.04 1.64 2.16 1ghcA5 LEU 53 HB3 -0.05 -0.05 0.03 -0.04 1.64 1.54 1ghcA5 LEU 53 HG -0.00 -0.31 0.08 -0.04 1.64 1.37 1ghcA5 LEU 53 HD13 -0.01 0.02 0.08 -0.04 0.93 0.97 1ghcA5 LEU 53 HD23 -0.01 -0.03 0.13 -0.04 0.89 0.94 1ghcA5 VAL 54 H -0.13 0.33 0.11 -0.55 8.24 8.00 1ghcA5 VAL 54 HA -0.19 0.21 0.37 -0.75 4.13 3.77 1ghcA5 VAL 54 HB -0.29 0.02 0.01 -0.04 2.12 1.82 1ghcA5 VAL 54 HG13 -0.36 0.02 -0.11 -0.04 0.97 0.49 1ghcA5 VAL 54 HG23 -0.83 -0.06 0.03 -0.04 0.95 0.05 1ghcA5 SER 55 H -0.08 -0.02 -1.12 -0.55 8.46 6.70 1ghcA5 SER 55 HA -0.06 0.20 0.75 -0.75 4.49 4.63 1ghcA5 SER 55 HB2 -0.04 0.04 0.21 -0.04 3.95 4.11 1ghcA5 SER 55 HB3 -0.04 -0.06 -0.01 -0.04 3.93 3.78 1ghcA5 LYS 56 H -0.04 0.26 -0.02 -0.55 8.42 8.06 1ghcA5 LYS 56 HA -0.02 -0.00 0.36 -0.75 4.32 3.90 1ghcA5 LYS 56 HB2 -0.02 0.03 0.28 -0.04 1.87 2.11 1ghcA5 LYS 56 HB3 -0.02 -0.08 0.21 -0.04 1.79 1.85 1ghcA5 LYS 56 HG2 -0.01 -0.00 0.14 -0.04 1.46 1.55 1ghcA5 LYS 56 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.46 1ghcA5 LYS 56 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 1ghcA5 LYS 56 HD3 -0.02 -0.19 -0.51 -0.04 1.68 0.92 1ghcA5 LYS 56 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 1ghcA5 LYS 56 HE3 -0.01 0.00 0.03 -0.04 2.99 2.97 1ghcA5 GLY 57 H -0.04 0.11 -1.00 -0.55 8.43 6.95 1ghcA5 GLY 57 HA2 -0.02 0.04 0.16 -0.51 4.01 3.68 1ghcA5 GLY 57 HA3 -0.02 0.22 0.82 -0.51 4.01 4.52 1ghcA5 THR 58 H -0.02 0.17 -0.17 -0.55 8.28 7.72 1ghcA5 THR 58 HA -0.01 0.08 0.31 -0.75 4.39 4.02 1ghcA5 THR 58 HB -0.02 -0.04 0.13 -0.04 4.32 4.35 1ghcA5 THR 58 HG23 -0.00 -0.00 -0.04 -0.04 1.22 1.14 1ghcA5 LEU 59 H -0.04 0.51 -0.38 -0.55 8.37 7.91 1ghcA5 LEU 59 HA -0.00 0.09 0.77 -0.75 4.35 4.46 1ghcA5 LEU 59 HB2 -0.03 0.01 -0.24 -0.04 1.64 1.34 1ghcA5 LEU 59 HB3 -0.12 -0.04 -0.30 -0.04 1.64 1.13 1ghcA5 LEU 59 HG -0.19 -0.04 -0.00 -0.04 1.64 1.37 1ghcA5 LEU 59 HD13 0.10 0.06 -0.49 -0.04 0.93 0.55 1ghcA5 LEU 59 HD23 0.06 0.01 -0.09 -0.04 0.89 0.83 1ghcA5 VAL 60 H -0.01 0.23 -0.19 -0.55 8.24 7.72 1ghcA5 VAL 60 HA -0.05 0.25 0.31 -0.75 4.13 3.89 1ghcA5 VAL 60 HB 0.00 -0.22 0.08 -0.04 2.12 1.94 1ghcA5 VAL 60 HG13 -0.00 0.04 0.05 -0.04 0.97 1.02 1ghcA5 VAL 60 HG23 -0.01 0.00 0.10 -0.04 0.95 1.00 1ghcA5 GLN 61 H 0.01 -0.15 -1.05 -0.55 8.47 6.72 1ghcA5 GLN 61 HA 0.20 0.04 -0.12 -0.75 4.36 3.73 1ghcA5 GLN 61 HB2 0.31 -0.37 -0.26 -0.04 2.15 1.78 1ghcA5 GLN 61 HB3 0.09 0.05 -0.22 -0.04 2.02 1.90 1ghcA5 GLN 61 HG2 -0.07 0.05 -0.81 -0.04 2.40 1.53 1ghcA5 GLN 61 HG3 0.04 0.04 -0.14 -0.04 2.39 2.29 1ghcA5 GLN 61 HE21 -0.33 -0.06 -0.16 -0.04 6.97 6.38 1ghcA5 GLN 61 HE22 0.06 -0.06 -0.11 -0.04 7.69 7.53 1ghcA5 THR 62 H 0.13 -0.18 -0.02 -0.55 8.28 7.67 1ghcA5 THR 62 HA 0.04 0.35 0.81 -0.75 4.39 4.84 1ghcA5 THR 62 HB 0.03 0.03 0.20 -0.04 4.32 4.54 1ghcA5 THR 62 HG23 0.03 0.04 -0.08 -0.04 1.22 1.17 1ghcA5 LYS 63 H 0.08 0.20 0.17 -0.55 8.42 8.31 1ghcA5 LYS 63 HA 0.06 0.27 0.08 -0.75 4.32 3.98 1ghcA5 LYS 63 HB2 0.03 0.06 -0.15 -0.04 1.87 1.76 1ghcA5 LYS 63 HB3 0.02 0.02 0.05 -0.04 1.79 1.84 1ghcA5 LYS 63 HG2 0.03 -0.04 0.01 -0.04 1.46 1.42 1ghcA5 LYS 63 HG3 0.02 0.07 0.02 -0.04 1.46 1.52 1ghcA5 LYS 63 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1ghcA5 LYS 63 HD3 0.02 -0.08 0.02 -0.04 1.68 1.60 1ghcA5 LYS 63 HE2 0.01 0.04 -0.00 -0.04 2.99 3.00 1ghcA5 LYS 63 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1ghcA5 GLY 64 H 0.04 -0.28 -0.73 -0.55 8.43 6.92 1ghcA5 GLY 64 HA2 0.02 0.15 0.51 -0.51 4.01 4.18 1ghcA5 GLY 64 HA3 0.02 -0.01 0.30 -0.51 4.01 3.81 1ghcA5 THR 65 H 0.01 0.24 0.17 -0.55 8.28 8.15 1ghcA5 THR 65 HA 0.01 0.06 0.40 -0.75 4.39 4.11 1ghcA5 THR 65 HB 0.01 -0.08 0.34 -0.04 4.32 4.55 1ghcA5 THR 65 HG23 0.00 0.01 0.03 -0.04 1.22 1.22 1ghcA5 GLY 66 H 0.02 0.25 -1.14 -0.55 8.43 7.01 1ghcA5 GLY 66 HA2 0.02 0.08 0.19 -0.51 4.01 3.80 1ghcA5 GLY 66 HA3 0.01 0.23 0.77 -0.51 4.01 4.51 1ghcA5 ALA 67 H 0.02 0.12 -0.25 -0.55 8.40 7.75 1ghcA5 ALA 67 HA 0.02 0.15 0.43 -0.75 4.34 4.18 1ghcA5 ALA 67 HB3 0.01 0.00 0.02 -0.04 1.41 1.41 1ghcA5 SER 68 H 0.05 -0.04 -0.55 -0.55 8.46 7.38 1ghcA5 SER 68 HA 0.11 0.11 0.27 -0.75 4.49 4.22 1ghcA5 SER 68 HB2 0.39 0.07 0.05 -0.04 3.95 4.41 1ghcA5 SER 68 HB3 0.16 0.18 0.33 -0.04 3.93 4.56 1ghcA5 GLY 69 H 0.09 0.19 -0.05 -0.55 8.43 8.12 1ghcA5 GLY 69 HA2 0.08 -0.13 0.31 -0.51 4.01 3.75 1ghcA5 GLY 69 HA3 0.15 0.01 0.95 -0.51 4.01 4.61 1ghcA5 SER 70 H 0.05 0.12 0.10 -0.55 8.46 8.19 1ghcA5 SER 70 HA -0.10 0.10 0.29 -0.75 4.49 4.03 1ghcA5 SER 70 HB2 -0.01 0.14 0.17 -0.04 3.95 4.21 1ghcA5 SER 70 HB3 0.03 -0.01 0.15 -0.04 3.93 4.05 1ghcA5 PHE 71 H -0.23 0.38 -0.20 -0.55 8.34 7.74 1ghcA5 PHE 71 HA 0.00 -0.09 0.29 -0.75 4.62 4.07 1ghcA5 PHE 71 HB2 0.00 -0.06 0.27 -0.04 3.15 3.32 1ghcA5 PHE 71 HB3 0.00 -0.01 0.04 -0.04 3.06 3.06 1ghcA5 PHE 71 HD2 0.00 -0.21 -0.04 -0.04 7.28 7.00 1ghcA5 PHE 71 HE2 0.00 -0.24 0.01 -0.04 7.38 7.10 1ghcA5 PHE 71 HZ 0.00 -0.09 0.01 -0.04 7.32 7.20 1ghcA5 ARG 72 H 0.12 0.16 0.20 -0.55 8.46 8.40 1ghcA5 ARG 72 HA 0.06 0.22 0.70 -0.75 4.34 4.56 1ghcA5 ARG 72 HB2 0.04 -0.28 0.15 -0.04 1.90 1.77 1ghcA5 ARG 72 HB3 0.03 0.09 0.03 -0.04 1.80 1.91 1ghcA5 ARG 72 HG2 0.05 -0.10 -0.39 -0.04 1.67 1.19 1ghcA5 ARG 72 HG3 0.04 0.05 -0.04 -0.04 1.67 1.68 1ghcA5 ARG 72 HD2 0.02 -0.00 -0.09 -0.04 3.22 3.10 1ghcA5 ARG 72 HD3 0.02 -0.01 -0.07 -0.04 3.22 3.12 1ghcA5 LEU 73 H 0.04 -0.10 0.02 -0.55 8.37 7.79 1ghcA5 LEU 73 HA 0.02 0.07 0.58 -0.75 4.35 4.28 1ghcA5 LEU 73 HB2 0.03 0.23 -0.15 -0.04 1.64 1.70 1ghcA5 LEU 73 HB3 0.02 -0.04 0.16 -0.04 1.64 1.74 1ghcA5 LEU 73 HG 0.01 0.22 0.11 -0.04 1.64 1.93 1ghcA5 LEU 73 HD13 0.02 0.04 -0.09 -0.04 0.93 0.87 1ghcA5 LEU 73 HD23 0.02 -0.03 0.03 -0.04 0.89 0.86 1ghcA5 SER 74 H 0.01 -0.20 0.18 -0.55 8.46 7.91 1ghcA5 SER 74 HA 0.00 0.05 0.38 -0.75 4.49 4.17 1ghcA5 SER 74 HB2 0.00 -0.04 0.16 -0.04 3.95 4.03 1ghcA5 SER 74 HB3 0.00 0.07 -0.19 -0.04 3.93 3.76 1ghcA5 LYS 75 H 0.02 -0.25 -0.54 -0.55 8.42 7.09 1ghcA5 LYS 75 HA 0.01 0.28 0.69 -0.75 4.32 4.55 1ghcA5 LYS 75 HB2 0.01 0.16 -0.22 -0.04 1.87 1.79 1ghcA5 LYS 75 HB3 0.02 -0.09 -0.03 -0.04 1.79 1.65 1ghcA5 LYS 75 HG2 0.01 -0.04 0.01 -0.04 1.46 1.40 1ghcA5 LYS 75 HG3 0.01 0.05 0.05 -0.04 1.46 1.53 1ghcA5 LYS 75 HD2 0.01 0.05 -0.05 -0.04 1.69 1.66 1ghcA5 LYS 75 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1ghcA5 LYS 75 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.92 1ghcA5 LYS 75 HE3 0.01 0.02 0.01 -0.04 2.99 2.99