============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 22 1.000 -0.419 2.435 -0.327 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f2gA9 PRO 1 HA 0.02 -0.05 0.07 -0.51 4.44 3.98 1f2gA9 PRO 1 HB2 0.03 -0.15 0.01 -0.04 2.28 2.12 1f2gA9 PRO 1 HB3 0.01 0.04 0.00 -0.04 2.02 2.03 1f2gA9 PRO 1 HG2 0.01 -0.32 -0.49 -0.04 2.03 1.19 1f2gA9 PRO 1 HG3 0.00 0.05 -0.02 -0.04 2.03 2.02 1f2gA9 PRO 1 HD2 0.02 -0.06 0.03 -0.04 3.68 3.63 1f2gA9 PRO 1 HD3 0.01 -0.00 0.08 -0.04 3.65 3.70 1f2gA9 ILE 2 H 0.05 0.02 0.02 -0.55 8.25 7.80 1f2gA9 ILE 2 HA 0.11 0.19 0.52 -0.75 4.18 4.24 1f2gA9 ILE 2 HB 0.31 -0.03 0.09 -0.04 1.89 2.22 1f2gA9 ILE 2 HG12 0.11 0.04 -0.35 -0.04 1.49 1.25 1f2gA9 ILE 2 HG13 0.20 -0.04 -0.10 -0.04 1.21 1.23 1f2gA9 ILE 2 HG23 0.15 -0.01 0.06 -0.04 0.93 1.09 1f2gA9 ILE 2 HD13 0.05 -0.00 -0.01 -0.04 0.88 0.87 1f2gA9 GLU 3 H 0.05 0.29 0.31 -0.55 8.60 8.72 1f2gA9 GLU 3 HA 0.03 0.07 0.53 -0.75 4.29 4.17 1f2gA9 GLU 3 HB2 0.02 0.15 -0.34 -0.04 2.09 1.89 1f2gA9 GLU 3 HB3 0.01 -0.12 -0.07 -0.04 1.99 1.77 1f2gA9 GLU 3 HG2 0.01 -0.05 -0.01 -0.04 2.34 2.25 1f2gA9 GLU 3 HG3 0.01 -0.00 0.16 -0.04 2.34 2.47 1f2gA9 VAL 4 H 0.00 0.21 0.20 -0.55 8.24 8.10 1f2gA9 VAL 4 HA -0.04 0.21 0.97 -0.75 4.13 4.51 1f2gA9 VAL 4 HB -0.00 -0.02 0.05 -0.04 2.12 2.11 1f2gA9 VAL 4 HG13 -0.01 -0.03 -0.13 -0.04 0.97 0.75 1f2gA9 VAL 4 HG23 -0.05 0.00 -0.10 -0.04 0.95 0.76 1f2gA9 ASN 5 H -0.03 -0.06 0.08 -0.55 8.53 7.98 1f2gA9 ASN 5 HA -0.01 0.24 0.72 -0.75 4.76 4.95 1f2gA9 ASN 5 HB2 -0.02 0.05 0.24 -0.04 2.88 3.11 1f2gA9 ASN 5 HB3 -0.02 -0.28 0.23 -0.04 2.79 2.67 1f2gA9 ASN 5 HD21 -0.02 0.11 0.07 -0.04 7.03 7.15 1f2gA9 ASN 5 HD22 -0.01 0.04 0.04 -0.04 7.74 7.76 1f2gA9 ASP 6 H -0.01 -0.08 0.24 -0.55 8.40 8.00 1f2gA9 ASP 6 HA -0.01 0.32 1.00 -0.75 4.63 5.19 1f2gA9 ASP 6 HB2 -0.01 0.04 -0.03 -0.04 2.71 2.68 1f2gA9 ASP 6 HB3 -0.01 -0.07 0.11 -0.04 2.70 2.70 1f2gA9 ASP 7 H -0.01 -0.05 0.22 -0.55 8.40 8.01 1f2gA9 ASP 7 HA -0.01 0.15 0.41 -0.75 4.63 4.42 1f2gA9 ASP 7 HB2 -0.01 -0.07 0.14 -0.04 2.71 2.73 1f2gA9 ASP 7 HB3 -0.01 0.02 0.02 -0.04 2.70 2.69 1f2gA9 CYS 8 H -0.02 -0.13 -0.25 -0.55 8.50 7.55 1f2gA9 CYS 8 HA -0.02 -0.07 0.30 -0.75 4.58 4.03 1f2gA9 CYS 8 HB2 -0.04 -0.10 0.03 -0.04 2.97 2.83 1f2gA9 CYS 8 HB3 -0.03 0.02 -0.13 -0.04 2.97 2.79 1f2gA9 MET 9 H -0.02 -0.14 0.16 -0.55 8.47 7.92 1f2gA9 MET 9 HA -0.01 0.38 0.98 -0.75 4.52 5.11 1f2gA9 MET 9 HB2 -0.01 -0.23 0.18 -0.04 2.15 2.05 1f2gA9 MET 9 HB3 -0.01 0.08 0.02 -0.04 2.03 2.08 1f2gA9 MET 9 HG2 -0.01 0.06 0.02 -0.04 2.63 2.66 1f2gA9 MET 9 HG3 -0.01 0.22 -0.08 -0.04 2.56 2.65 1f2gA9 MET 9 HE3 -0.01 0.01 0.01 -0.04 2.10 2.08 1f2gA9 ALA 10 H -0.02 -0.00 0.07 -0.55 8.40 7.90 1f2gA9 ALA 10 HA -0.02 -0.18 0.30 -0.75 4.34 3.68 1f2gA9 ALA 10 HB3 -0.01 0.03 -0.00 -0.04 1.41 1.39 1f2gA9 CYS 11 H -0.03 0.05 0.20 -0.55 8.50 8.18 1f2gA9 CYS 11 HA -0.01 0.27 0.56 -0.75 4.58 4.63 1f2gA9 CYS 11 HB2 -0.03 -0.09 0.24 -0.04 2.97 3.05 1f2gA9 CYS 11 HB3 -0.02 -0.09 0.08 -0.04 2.97 2.90 1f2gA9 GLU 12 H -0.03 -0.02 -0.05 -0.55 8.60 7.96 1f2gA9 GLU 12 HA -0.01 -0.07 0.25 -0.75 4.29 3.71 1f2gA9 GLU 12 HB2 0.00 0.37 0.08 -0.04 2.09 2.50 1f2gA9 GLU 12 HB3 0.01 -0.02 0.12 -0.04 1.99 2.06 1f2gA9 GLU 12 HG2 0.01 -0.08 -0.05 -0.04 2.34 2.18 1f2gA9 GLU 12 HG3 -0.00 -0.21 -0.33 -0.04 2.34 1.75 1f2gA9 ALA 13 H -0.02 -0.04 -0.53 -0.55 8.40 7.26 1f2gA9 ALA 13 HA 0.00 0.22 0.43 -0.75 4.34 4.24 1f2gA9 ALA 13 HB3 -0.01 0.05 -0.01 -0.04 1.41 1.39 1f2gA9 CYS 14 H -0.05 -0.02 -0.10 -0.55 8.50 7.78 1f2gA9 CYS 14 HA -0.01 0.14 0.42 -0.75 4.58 4.38 1f2gA9 CYS 14 HB2 -0.39 0.06 -0.03 -0.04 2.97 2.57 1f2gA9 CYS 14 HB3 -0.19 0.15 0.10 -0.04 2.97 2.99 1f2gA9 VAL 15 H 0.02 -0.06 -0.47 -0.55 8.24 7.18 1f2gA9 VAL 15 HA 0.23 0.23 0.21 -0.75 4.13 4.05 1f2gA9 VAL 15 HB 0.10 0.33 -0.15 -0.04 2.12 2.36 1f2gA9 VAL 15 HG13 0.10 -0.07 -0.35 -0.04 0.97 0.61 1f2gA9 VAL 15 HG23 0.04 -0.05 -0.07 -0.04 0.95 0.82 1f2gA9 GLU 16 H 0.04 0.20 -0.45 -0.55 8.60 7.84 1f2gA9 GLU 16 HA 0.03 0.05 0.37 -0.75 4.29 3.98 1f2gA9 GLU 16 HB2 0.02 0.00 0.27 -0.04 2.09 2.34 1f2gA9 GLU 16 HB3 0.02 0.00 -0.03 -0.04 1.99 1.94 1f2gA9 GLU 16 HG2 0.02 -0.01 0.08 -0.04 2.34 2.38 1f2gA9 GLU 16 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 1f2gA9 ILE 17 H 0.05 0.25 -0.43 -0.55 8.25 7.57 1f2gA9 ILE 17 HA 0.03 0.13 0.69 -0.75 4.18 4.27 1f2gA9 ILE 17 HB 0.03 0.12 0.02 -0.04 1.89 2.02 1f2gA9 ILE 17 HG12 0.02 0.03 -0.02 -0.04 1.49 1.48 1f2gA9 ILE 17 HG13 0.02 -0.04 -0.10 -0.04 1.21 1.05 1f2gA9 ILE 17 HG23 0.07 -0.03 -0.14 -0.04 0.93 0.79 1f2gA9 ILE 17 HD13 0.02 -0.01 0.06 -0.04 0.88 0.92 1f2gA9 CYS 18 H 0.13 0.62 -0.07 -0.55 8.50 8.62 1f2gA9 CYS 18 HA 0.03 0.20 0.97 -0.75 4.58 5.03 1f2gA9 CYS 18 HB2 0.12 0.26 -0.22 -0.04 2.97 3.09 1f2gA9 CYS 18 HB3 0.20 -0.01 0.15 -0.04 2.97 3.26 1f2gA9 PRO 19 HA 0.06 0.33 0.74 -0.51 4.44 5.06 1f2gA9 PRO 19 HB2 0.02 -0.06 0.10 -0.04 2.28 2.29 1f2gA9 PRO 19 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 1f2gA9 PRO 19 HG2 0.01 -0.05 -0.01 -0.04 2.03 1.94 1f2gA9 PRO 19 HG3 0.02 0.12 0.01 -0.04 2.03 2.13 1f2gA9 PRO 19 HD2 0.01 -0.01 0.04 -0.04 3.68 3.68 1f2gA9 PRO 19 HD3 0.04 0.17 -0.88 -0.04 3.65 2.94 1f2gA9 ASP 20 H -0.03 -0.04 -0.57 -0.55 8.40 7.21 1f2gA9 ASP 20 HA -0.04 0.29 0.77 -0.75 4.63 4.89 1f2gA9 ASP 20 HB2 -0.03 -0.01 0.03 -0.04 2.71 2.65 1f2gA9 ASP 20 HB3 -0.06 -0.06 -0.08 -0.04 2.70 2.46 1f2gA9 VAL 21 H -0.16 0.27 -0.13 -0.55 8.24 7.66 1f2gA9 VAL 21 HA -0.33 0.14 0.98 -0.75 4.13 4.17 1f2gA9 VAL 21 HB -0.63 0.09 0.08 -0.04 2.12 1.61 1f2gA9 VAL 21 HG13 -1.30 0.03 0.03 -0.04 0.97 -0.31 1f2gA9 VAL 21 HG23 -0.20 -0.04 -0.07 -0.04 0.95 0.60 1f2gA9 PHE 22 H -0.08 0.42 0.17 -0.55 8.34 8.29 1f2gA9 PHE 22 HA 0.00 0.12 0.93 -0.75 4.62 4.92 1f2gA9 PHE 22 HB2 0.00 -0.04 -0.14 -0.04 3.15 2.92 1f2gA9 PHE 22 HB3 0.00 0.03 -0.11 -0.04 3.06 2.95 1f2gA9 PHE 22 HD2 0.00 0.13 -0.16 -0.04 7.28 7.22 1f2gA9 PHE 22 HE2 0.00 -0.02 -0.08 -0.04 7.38 7.24 1f2gA9 PHE 22 HZ 0.00 0.02 -0.11 -0.04 7.32 7.19 1f2gA9 GLU 23 H 0.13 0.65 0.01 -0.55 8.60 8.85 1f2gA9 GLU 23 HA 0.07 0.08 0.78 -0.75 4.29 4.46 1f2gA9 GLU 23 HB2 0.03 0.16 -0.10 -0.04 2.09 2.14 1f2gA9 GLU 23 HB3 0.03 -0.05 -0.14 -0.04 1.99 1.79 1f2gA9 GLU 23 HG2 0.03 -0.03 -0.11 -0.04 2.34 2.19 1f2gA9 GLU 23 HG3 0.02 -0.01 -0.02 -0.04 2.34 2.28 1f2gA9 MET 24 H 0.04 0.14 0.10 -0.55 8.47 8.20 1f2gA9 MET 24 HA 0.02 -0.16 0.32 -0.75 4.52 3.95 1f2gA9 MET 24 HB2 0.02 0.17 -0.05 -0.04 2.15 2.25 1f2gA9 MET 24 HB3 0.01 -0.12 0.04 -0.04 2.03 1.92 1f2gA9 MET 24 HG2 0.01 0.08 0.01 -0.04 2.63 2.69 1f2gA9 MET 24 HG3 0.02 -0.13 0.10 -0.04 2.56 2.51 1f2gA9 MET 24 HE3 0.02 0.02 -0.01 -0.04 2.10 2.08 1f2gA9 ASN 25 H 0.01 -0.14 0.01 -0.55 8.53 7.87 1f2gA9 ASN 25 HA 0.02 0.27 0.45 -0.75 4.76 4.74 1f2gA9 ASN 25 HB2 0.01 0.25 0.19 -0.04 2.88 3.29 1f2gA9 ASN 25 HB3 0.01 -0.42 0.24 -0.04 2.79 2.58 1f2gA9 ASN 25 HD21 0.01 -0.13 0.13 -0.04 7.03 7.00 1f2gA9 ASN 25 HD22 0.01 0.17 0.07 -0.04 7.74 7.95 1f2gA9 GLU 26 H 0.01 0.14 0.17 -0.55 8.60 8.38 1f2gA9 GLU 26 HA 0.01 0.23 0.51 -0.75 4.29 4.29 1f2gA9 GLU 26 HB2 0.01 -0.01 0.14 -0.04 2.09 2.19 1f2gA9 GLU 26 HB3 0.00 0.02 -0.01 -0.04 1.99 1.96 1f2gA9 GLU 26 HG2 0.00 0.04 0.12 -0.04 2.34 2.47 1f2gA9 GLU 26 HG3 0.01 0.02 0.05 -0.04 2.34 2.38 1f2gA9 GLU 27 H 0.01 -0.25 -0.10 -0.55 8.60 7.72 1f2gA9 GLU 27 HA 0.00 0.31 0.66 -0.75 4.29 4.51 1f2gA9 GLU 27 HB2 0.00 -0.03 -0.03 -0.04 2.09 1.99 1f2gA9 GLU 27 HB3 0.00 0.09 0.10 -0.04 1.99 2.13 1f2gA9 GLU 27 HG2 0.00 0.26 -0.55 -0.04 2.34 2.01 1f2gA9 GLU 27 HG3 0.00 -0.16 -0.26 -0.04 2.34 1.88 1f2gA9 GLY 28 H 0.01 -0.05 -0.25 -0.55 8.43 7.59 1f2gA9 GLY 28 HA2 0.01 -0.22 0.26 -0.51 4.01 3.55 1f2gA9 GLY 28 HA3 0.00 0.26 0.43 -0.51 4.01 4.19 1f2gA9 ASP 29 H 0.00 -0.13 -0.14 -0.55 8.40 7.59 1f2gA9 ASP 29 HA -0.00 0.23 0.46 -0.75 4.63 4.56 1f2gA9 ASP 29 HB2 0.00 -0.12 0.02 -0.04 2.71 2.57 1f2gA9 ASP 29 HB3 0.00 0.04 -0.06 -0.04 2.70 2.64 1f2gA9 LYS 30 H 0.00 -0.24 -0.36 -0.55 8.42 7.26 1f2gA9 LYS 30 HA -0.01 0.21 0.41 -0.75 4.32 4.17 1f2gA9 LYS 30 HB2 -0.00 0.06 -0.04 -0.04 1.87 1.84 1f2gA9 LYS 30 HB3 -0.00 0.31 -0.01 -0.04 1.79 2.05 1f2gA9 LYS 30 HG2 0.01 -0.25 0.06 -0.04 1.46 1.23 1f2gA9 LYS 30 HG3 0.01 0.07 -0.05 -0.04 1.46 1.44 1f2gA9 LYS 30 HD2 0.00 0.20 -0.19 -0.04 1.69 1.67 1f2gA9 LYS 30 HD3 0.00 -0.18 -0.16 -0.04 1.68 1.30 1f2gA9 LYS 30 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.92 1f2gA9 LYS 30 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.90 1f2gA9 ALA 31 H -0.01 0.12 -0.02 -0.55 8.40 7.93 1f2gA9 ALA 31 HA 0.02 -0.11 0.26 -0.75 4.34 3.75 1f2gA9 ALA 31 HB3 -0.03 -0.02 -0.01 -0.04 1.41 1.30 1f2gA9 VAL 32 H 0.05 0.32 0.05 -0.55 8.24 8.11 1f2gA9 VAL 32 HA 0.05 0.15 0.66 -0.75 4.13 4.24 1f2gA9 VAL 32 HB 0.04 0.29 0.02 -0.04 2.12 2.43 1f2gA9 VAL 32 HG13 0.04 0.03 0.03 -0.04 0.97 1.03 1f2gA9 VAL 32 HG23 0.02 -0.02 0.03 -0.04 0.95 0.94 1f2gA9 VAL 33 H 0.08 0.22 0.12 -0.55 8.24 8.12 1f2gA9 VAL 33 HA 0.21 0.15 1.06 -0.75 4.13 4.80 1f2gA9 VAL 33 HB 0.09 0.02 0.03 -0.04 2.12 2.22 1f2gA9 VAL 33 HG13 0.01 -0.04 -0.24 -0.04 0.97 0.66 1f2gA9 VAL 33 HG23 0.34 -0.01 -0.25 -0.04 0.95 0.99 1f2gA9 ILE 34 H -0.07 0.29 -0.27 -0.55 8.25 7.65 1f2gA9 ILE 34 HA -0.01 0.20 0.74 -0.75 4.18 4.34 1f2gA9 ILE 34 HB -0.05 0.12 -0.23 -0.04 1.89 1.69 1f2gA9 ILE 34 HG12 0.01 -0.11 -0.50 -0.04 1.49 0.85 1f2gA9 ILE 34 HG13 -0.09 -0.20 -0.99 -0.04 1.21 -0.11 1f2gA9 ILE 34 HG23 -0.01 0.01 -0.09 -0.04 0.93 0.80 1f2gA9 ILE 34 HD13 -0.01 0.06 -0.39 -0.04 0.88 0.50 1f2gA9 ASN 35 H -0.17 0.19 0.05 -0.55 8.53 8.04 1f2gA9 ASN 35 HA -0.07 0.34 0.97 -0.75 4.76 5.25 1f2gA9 ASN 35 HB2 -0.14 0.34 0.23 -0.04 2.88 3.27 1f2gA9 ASN 35 HB3 -0.19 -0.19 0.37 -0.04 2.79 2.74 1f2gA9 ASN 35 HD21 -0.08 0.13 0.01 -0.04 7.03 7.05 1f2gA9 ASN 35 HD22 -0.05 0.02 -0.02 -0.04 7.74 7.65 1f2gA9 PRO 36 HA -0.01 0.03 0.46 -0.51 4.44 4.42 1f2gA9 PRO 36 HB2 0.00 0.06 0.18 -0.04 2.28 2.48 1f2gA9 PRO 36 HB3 0.01 0.01 0.03 -0.04 2.02 2.03 1f2gA9 PRO 36 HG2 -0.01 0.04 -0.03 -0.04 2.03 2.00 1f2gA9 PRO 36 HG3 -0.00 0.07 -0.07 -0.04 2.03 2.00 1f2gA9 PRO 36 HD2 -0.03 0.13 0.02 -0.04 3.68 3.76 1f2gA9 PRO 36 HD3 -0.03 0.27 -0.70 -0.04 3.65 3.16 1f2gA9 ASP 37 H -0.05 0.17 -0.94 -0.55 8.40 7.02 1f2gA9 ASP 37 HA -0.01 0.04 0.32 -0.75 4.63 4.22 1f2gA9 ASP 37 HB2 -0.01 0.30 0.26 -0.04 2.71 3.21 1f2gA9 ASP 37 HB3 -0.02 -0.08 -0.20 -0.04 2.70 2.37 1f2gA9 SER 38 H -0.07 0.16 0.14 -0.55 8.46 8.14 1f2gA9 SER 38 HA -0.05 0.14 0.37 -0.75 4.49 4.19 1f2gA9 SER 38 HB2 -0.14 0.14 0.24 -0.04 3.95 4.16 1f2gA9 SER 38 HB3 -0.08 -0.07 0.10 -0.04 3.93 3.84 1f2gA9 ASP 39 H -0.04 -0.08 0.17 -0.55 8.40 7.91 1f2gA9 ASP 39 HA -0.01 0.13 0.41 -0.75 4.63 4.41 1f2gA9 ASP 39 HB2 -0.01 -0.00 0.23 -0.04 2.71 2.89 1f2gA9 ASP 39 HB3 -0.01 0.24 0.05 -0.04 2.70 2.94 1f2gA9 LEU 40 H -0.03 -0.08 0.13 -0.55 8.37 7.85 1f2gA9 LEU 40 HA -0.01 0.34 0.82 -0.75 4.35 4.74 1f2gA9 LEU 40 HB2 -0.02 -0.29 0.25 -0.04 1.64 1.55 1f2gA9 LEU 40 HB3 -0.01 0.13 0.21 -0.04 1.64 1.92 1f2gA9 LEU 40 HG -0.04 -0.27 0.12 -0.04 1.64 1.40 1f2gA9 LEU 40 HD13 -0.05 0.03 0.02 -0.04 0.93 0.89 1f2gA9 LEU 40 HD23 -0.02 0.07 -0.05 -0.04 0.89 0.85 1f2gA9 ASP 41 H -0.00 0.13 0.22 -0.55 8.40 8.19 1f2gA9 ASP 41 HA 0.01 0.25 0.88 -0.75 4.63 5.02 1f2gA9 ASP 41 HB2 0.00 0.13 -0.06 -0.04 2.71 2.75 1f2gA9 ASP 41 HB3 0.00 0.03 0.04 -0.04 2.70 2.74 1f2gA9 CYS 42 H 0.00 0.04 0.17 -0.55 8.50 8.16 1f2gA9 CYS 42 HA 0.03 0.27 0.67 -0.75 4.58 4.79 1f2gA9 CYS 42 HB2 0.03 0.15 0.03 -0.04 2.97 3.14 1f2gA9 CYS 42 HB3 0.01 0.13 0.13 -0.04 2.97 3.21 1f2gA9 VAL 43 H 0.03 0.05 -0.18 -0.55 8.24 7.59 1f2gA9 VAL 43 HA 0.24 0.16 0.51 -0.75 4.13 4.28 1f2gA9 VAL 43 HB 0.07 0.11 -0.12 -0.04 2.12 2.14 1f2gA9 VAL 43 HG13 0.26 0.03 -0.06 -0.04 0.97 1.16 1f2gA9 VAL 43 HG23 -0.03 -0.00 -0.05 -0.04 0.95 0.82 1f2gA9 GLU 44 H 0.04 0.09 -0.43 -0.55 8.60 7.76 1f2gA9 GLU 44 HA 0.04 0.14 0.39 -0.75 4.29 4.10 1f2gA9 GLU 44 HB2 0.02 -0.03 0.06 -0.04 2.09 2.10 1f2gA9 GLU 44 HB3 0.02 0.12 -0.04 -0.04 1.99 2.04 1f2gA9 GLU 44 HG2 0.02 0.01 0.04 -0.04 2.34 2.36 1f2gA9 GLU 44 HG3 0.02 0.00 0.04 -0.04 2.34 2.36 1f2gA9 GLU 45 H 0.04 0.13 -0.55 -0.55 8.60 7.67 1f2gA9 GLU 45 HA 0.02 0.16 0.59 -0.75 4.29 4.31 1f2gA9 GLU 45 HB2 0.03 0.07 -0.05 -0.04 2.09 2.10 1f2gA9 GLU 45 HB3 0.02 0.04 0.04 -0.04 1.99 2.05 1f2gA9 GLU 45 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.28 1f2gA9 GLU 45 HG3 0.03 -0.08 0.16 -0.04 2.34 2.41 1f2gA9 ALA 46 H 0.08 0.24 -0.24 -0.55 8.40 7.93 1f2gA9 ALA 46 HA 0.02 0.06 0.37 -0.75 4.34 4.03 1f2gA9 ALA 46 HB3 0.09 0.04 0.15 -0.04 1.41 1.66 1f2gA9 ILE 47 H 0.03 0.19 -0.61 -0.55 8.25 7.31 1f2gA9 ILE 47 HA -0.03 0.10 0.73 -0.75 4.18 4.23 1f2gA9 ILE 47 HB 0.02 0.04 0.11 -0.04 1.89 2.02 1f2gA9 ILE 47 HG12 0.01 -0.03 0.04 -0.04 1.49 1.47 1f2gA9 ILE 47 HG13 -0.03 0.11 0.03 -0.04 1.21 1.28 1f2gA9 ILE 47 HG23 0.00 0.00 -0.12 -0.04 0.93 0.78 1f2gA9 ILE 47 HD13 0.06 -0.06 -0.15 -0.04 0.88 0.69 1f2gA9 ASP 48 H 0.01 0.42 -0.01 -0.55 8.40 8.27 1f2gA9 ASP 48 HA -0.00 0.08 0.35 -0.75 4.63 4.30 1f2gA9 ASP 48 HB2 0.01 0.24 0.25 -0.04 2.71 3.16 1f2gA9 ASP 48 HB3 0.01 -0.00 -0.04 -0.04 2.70 2.63 1f2gA9 SER 49 H -0.00 0.11 -0.82 -0.55 8.46 7.20 1f2gA9 SER 49 HA -0.00 0.15 0.70 -0.75 4.49 4.59 1f2gA9 SER 49 HB2 -0.00 -0.04 -0.03 -0.04 3.95 3.83 1f2gA9 SER 49 HB3 -0.00 -0.12 -0.01 -0.04 3.93 3.75 1f2gA9 CYS 50 H -0.02 0.18 -0.49 -0.55 8.50 7.63 1f2gA9 CYS 50 HA -0.03 0.00 0.68 -0.75 4.58 4.48 1f2gA9 CYS 50 HB2 -0.07 0.08 0.24 -0.04 2.97 3.18 1f2gA9 CYS 50 HB3 -0.05 0.17 0.40 -0.04 2.97 3.45 1f2gA9 PRO 51 HA -0.01 0.23 0.50 -0.51 4.44 4.65 1f2gA9 PRO 51 HB2 -0.01 0.02 0.00 -0.04 2.28 2.25 1f2gA9 PRO 51 HB3 -0.01 0.10 0.08 -0.04 2.02 2.15 1f2gA9 PRO 51 HG2 -0.02 -0.05 0.12 -0.04 2.03 2.05 1f2gA9 PRO 51 HG3 -0.01 0.11 0.12 -0.04 2.03 2.21 1f2gA9 PRO 51 HD2 -0.03 -0.15 0.32 -0.04 3.68 3.78 1f2gA9 PRO 51 HD3 -0.02 0.56 0.47 -0.04 3.65 4.62 1f2gA9 ALA 52 H -0.03 0.06 -0.00 -0.55 8.40 7.88 1f2gA9 ALA 52 HA -0.02 0.23 0.52 -0.75 4.34 4.32 1f2gA9 ALA 52 HB3 -0.02 -0.02 0.08 -0.04 1.41 1.41 1f2gA9 GLU 53 H -0.03 0.15 -0.83 -0.55 8.60 7.35 1f2gA9 GLU 53 HA -0.03 0.10 0.25 -0.75 4.29 3.85 1f2gA9 GLU 53 HB2 -0.01 0.08 -0.26 -0.04 2.09 1.85 1f2gA9 GLU 53 HB3 -0.02 0.00 0.05 -0.04 1.99 1.98 1f2gA9 GLU 53 HG2 -0.01 -0.06 0.01 -0.04 2.34 2.24 1f2gA9 GLU 53 HG3 -0.02 0.07 0.06 -0.04 2.34 2.42 1f2gA9 ALA 54 H -0.04 -0.15 -0.69 -0.55 8.40 6.96 1f2gA9 ALA 54 HA -0.03 0.20 0.51 -0.75 4.34 4.27 1f2gA9 ALA 54 HB3 -0.04 -0.09 0.05 -0.04 1.41 1.29 1f2gA9 ILE 55 H -0.08 -0.04 -0.21 -0.55 8.25 7.37 1f2gA9 ILE 55 HA -0.09 0.47 0.93 -0.75 4.18 4.74 1f2gA9 ILE 55 HB -0.20 -0.15 0.08 -0.04 1.89 1.59 1f2gA9 ILE 55 HG12 -0.20 -0.01 -0.09 -0.04 1.49 1.16 1f2gA9 ILE 55 HG13 -0.46 -0.14 -0.07 -0.04 1.21 0.50 1f2gA9 ILE 55 HG23 -0.28 0.01 -0.21 -0.04 0.93 0.41 1f2gA9 ILE 55 HD13 -0.50 0.03 -0.10 -0.04 0.88 0.27 1f2gA9 VAL 56 H -0.02 0.61 0.30 -0.55 8.24 8.58 1f2gA9 VAL 56 HA 0.00 0.19 0.83 -0.75 4.13 4.40 1f2gA9 VAL 56 HB 0.01 -0.10 0.03 -0.04 2.12 2.02 1f2gA9 VAL 56 HG13 -0.01 0.03 -0.28 -0.04 0.97 0.67 1f2gA9 VAL 56 HG23 0.00 0.02 -0.12 -0.04 0.95 0.81 1f2gA9 ARG 57 H 0.03 0.19 -0.04 -0.55 8.46 8.08 1f2gA9 ARG 57 HA 0.06 0.20 0.62 -0.75 4.34 4.47 1f2gA9 ARG 57 HB2 0.04 0.05 0.06 -0.04 1.90 2.01 1f2gA9 ARG 57 HB3 0.07 -0.05 -0.14 -0.04 1.80 1.63 1f2gA9 ARG 57 HG2 0.03 -0.06 -0.04 -0.04 1.67 1.56 1f2gA9 ARG 57 HG3 0.02 0.09 -0.08 -0.04 1.67 1.66 1f2gA9 ARG 57 HD2 0.05 -0.08 -0.13 -0.04 3.22 3.02 1f2gA9 ARG 57 HD3 0.03 0.01 -0.08 -0.04 3.22 3.14 1f2gA9 SER 58 H 0.02 0.07 -0.38 -0.55 8.46 7.63 1f2gA9 SER 58 HA 0.01 -0.00 0.08 -0.75 4.49 3.83 1f2gA9 SER 58 HB2 0.01 -0.06 -0.00 -0.04 3.95 3.86 1f2gA9 SER 58 HB3 0.01 0.18 -0.03 -0.04 3.93 4.06