============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 13 0.900 42.420 24.664 18.041 -99.200 -91.000 TRP 22 1.040 22.632 28.724 30.681 -99.200 -91.000 TRP6 22 1.020 23.186 31.041 30.951 -99.200 -91.000 TRP 30 1.040 22.387 31.474 26.215 -99.200 -91.000 TRP6 30 1.020 24.705 31.018 26.576 -99.200 -91.000 HIS 31 0.900 18.013 27.209 21.112 -99.200 -91.000 TYR 37 0.840 20.759 17.115 30.044 -99.200 -91.000 TYR 41 0.840 25.162 23.125 38.346 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h9xA12 GLY 1 HA2 -0.44 -0.01 0.22 -0.51 4.01 3.28 2h9xA12 GLY 1 HA3 -0.54 -0.03 0.20 -0.51 4.01 3.13 2h9xA12 VAL 2 H -0.60 0.33 0.19 -0.55 8.24 7.61 2h9xA12 VAL 2 HA -0.21 0.25 0.70 -0.75 4.13 4.11 2h9xA12 VAL 2 HB -0.39 -0.11 0.10 -0.04 2.12 1.69 2h9xA12 VAL 2 HG13 -0.12 -0.00 0.01 -0.04 0.97 0.82 2h9xA12 VAL 2 HG23 -0.42 0.01 -0.19 -0.04 0.95 0.31 2h9xA12 CYS 4 H -0.05 0.43 -0.09 -0.55 8.50 8.24 2h9xA12 CYS 4 HA 0.00 -0.14 0.25 -0.75 4.58 3.94 2h9xA12 CYS 4 HB2 -0.04 -0.06 -0.54 -0.04 2.97 2.28 2h9xA12 CYS 4 HB3 -0.05 -0.06 -0.12 -0.04 2.97 2.70 2h9xA12 ARG 5 H 0.03 0.11 0.08 -0.55 8.46 8.12 2h9xA12 ARG 5 HA 0.07 0.07 0.66 -0.75 4.34 4.39 2h9xA12 ARG 5 HB2 0.04 -0.01 0.16 -0.04 1.90 2.05 2h9xA12 ARG 5 HB3 0.04 0.08 0.03 -0.04 1.80 1.91 2h9xA12 ARG 5 HG2 0.02 -0.09 0.07 -0.04 1.67 1.64 2h9xA12 ARG 5 HG3 0.03 0.05 -0.19 -0.04 1.67 1.51 2h9xA12 ARG 5 HD2 0.02 -0.03 -0.06 -0.04 3.22 3.11 2h9xA12 ARG 5 HD3 0.03 0.07 -0.02 -0.04 3.22 3.26 2h9xA12 CYS 6 H 0.06 0.14 0.17 -0.55 8.50 8.33 2h9xA12 CYS 6 HA 0.07 0.16 0.53 -0.75 4.58 4.58 2h9xA12 CYS 6 HB2 0.05 -0.17 0.02 -0.04 2.97 2.83 2h9xA12 CYS 6 HB3 0.07 0.22 0.10 -0.04 2.97 3.31 2h9xA12 ASP 7 H 0.03 0.23 0.09 -0.55 8.40 8.20 2h9xA12 ASP 7 HA 0.01 0.11 0.22 -0.75 4.63 4.22 2h9xA12 ASP 7 HB2 0.01 -0.00 0.18 -0.04 2.71 2.86 2h9xA12 ASP 7 HB3 0.01 0.06 0.08 -0.04 2.70 2.80 2h9xA12 SER 8 H 0.03 -0.01 -0.55 -0.55 8.46 7.38 2h9xA12 SER 8 HA 0.02 0.22 0.72 -0.75 4.49 4.69 2h9xA12 SER 8 HB2 0.02 0.03 0.01 -0.04 3.95 3.97 2h9xA12 SER 8 HB3 0.02 0.04 -0.06 -0.04 3.93 3.89 2h9xA12 ASP 9 H 0.03 0.20 -0.18 -0.55 8.40 7.90 2h9xA12 ASP 9 HA 0.04 -0.09 0.32 -0.75 4.63 4.14 2h9xA12 ASP 9 HB2 0.04 0.15 0.11 -0.04 2.71 2.97 2h9xA12 ASP 9 HB3 0.03 0.10 -0.04 -0.04 2.70 2.75 2h9xA12 GLY 10 H 0.02 0.44 -0.64 -0.55 8.43 7.71 2h9xA12 GLY 10 HA2 0.01 0.02 0.47 -0.51 4.01 3.99 2h9xA12 GLY 10 HA3 0.01 0.12 0.25 -0.51 4.01 3.89 2h9xA12 PRO 11 HA 0.01 0.11 0.21 -0.51 4.44 4.26 2h9xA12 PRO 11 HB2 0.00 0.07 -0.02 -0.04 2.28 2.28 2h9xA12 PRO 11 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 2h9xA12 PRO 11 HG2 0.00 0.03 0.02 -0.04 2.03 2.05 2h9xA12 PRO 11 HG3 0.01 0.05 0.00 -0.04 2.03 2.05 2h9xA12 PRO 11 HD2 0.01 0.18 0.04 -0.04 3.68 3.86 2h9xA12 PRO 11 HD3 0.02 -0.01 -0.09 -0.04 3.65 3.52 2h9xA12 SER 12 H -0.02 -0.04 -0.36 -0.55 8.46 7.50 2h9xA12 SER 12 HA -0.02 0.12 0.69 -0.75 4.49 4.53 2h9xA12 SER 12 HB2 -0.03 0.02 -0.00 -0.04 3.95 3.90 2h9xA12 SER 12 HB3 -0.02 0.01 0.00 -0.04 3.93 3.88 2h9xA12 VAL 13 H -0.05 -0.01 -0.09 -0.55 8.24 7.53 2h9xA12 VAL 13 HA -0.17 0.08 0.69 -0.75 4.13 3.97 2h9xA12 VAL 13 HB -0.20 0.06 -0.08 -0.04 2.12 1.86 2h9xA12 VAL 13 HG13 -0.29 0.02 0.05 -0.04 0.97 0.70 2h9xA12 VAL 13 HG23 -0.07 0.02 -0.30 -0.04 0.95 0.55 2h9xA12 HIS 14 H -0.29 0.10 0.12 -0.55 8.41 7.80 2h9xA12 HIS 14 HA 0.01 0.04 0.32 -0.75 4.63 4.24 2h9xA12 HIS 14 HB2 0.01 -0.04 0.01 -0.04 3.26 3.20 2h9xA12 HIS 14 HB3 0.00 0.05 0.12 -0.04 3.20 3.33 2h9xA12 HIS 14 HD2 0.00 0.04 0.07 -0.04 6.97 7.04 2h9xA12 HIS 14 HE1 0.00 0.01 0.02 -0.04 7.75 7.74 2h9xA12 GLY 15 H 0.08 0.10 -0.05 -0.55 8.43 8.01 2h9xA12 GLY 15 HA2 0.08 0.09 0.88 -0.51 4.01 4.55 2h9xA12 GLY 15 HA3 0.04 0.25 0.41 -0.51 4.01 4.20 2h9xA12 ASN 16 H 0.06 0.18 0.01 -0.55 8.53 8.24 2h9xA12 ASN 16 HA 0.03 0.06 0.34 -0.75 4.76 4.44 2h9xA12 ASN 16 HB2 0.02 0.02 0.07 -0.04 2.88 2.95 2h9xA12 ASN 16 HB3 0.02 -0.00 0.10 -0.04 2.79 2.87 2h9xA12 ASN 16 HD21 0.02 -0.01 -0.10 -0.04 7.03 6.90 2h9xA12 ASN 16 HD22 0.01 -0.00 -0.12 -0.04 7.74 7.59 2h9xA12 THR 17 H 0.04 0.02 -0.43 -0.55 8.28 7.36 2h9xA12 THR 17 HA 0.02 -0.02 0.49 -0.75 4.39 4.13 2h9xA12 THR 17 HB 0.03 0.06 -0.03 -0.04 4.32 4.33 2h9xA12 THR 17 HG23 0.03 -0.01 -0.01 -0.04 1.22 1.19 2h9xA12 LEU 18 H 0.02 0.14 0.20 -0.55 8.37 8.19 2h9xA12 LEU 18 HA 0.04 0.00 0.30 -0.75 4.35 3.93 2h9xA12 LEU 18 HB2 0.01 -0.00 0.20 -0.04 1.64 1.80 2h9xA12 LEU 18 HB3 0.01 0.07 0.09 -0.04 1.64 1.76 2h9xA12 LEU 18 HG 0.01 0.15 0.19 -0.04 1.64 1.95 2h9xA12 LEU 18 HD13 -0.00 -0.00 0.10 -0.04 0.93 0.99 2h9xA12 LEU 18 HD23 0.02 0.02 0.03 -0.04 0.89 0.91 2h9xA12 SER 19 H 0.05 0.64 0.51 -0.55 8.46 9.11 2h9xA12 SER 19 HA 0.08 0.05 0.49 -0.75 4.49 4.35 2h9xA12 SER 19 HB2 0.04 0.02 0.11 -0.04 3.95 4.08 2h9xA12 SER 19 HB3 0.05 -0.01 0.10 -0.04 3.93 4.03 2h9xA12 GLY 20 H 0.10 -0.06 -0.28 -0.55 8.43 7.65 2h9xA12 GLY 20 HA2 0.39 -0.01 0.86 -0.51 4.01 4.74 2h9xA12 GLY 20 HA3 0.20 0.05 0.46 -0.51 4.01 4.22 2h9xA12 THR 21 H 0.35 0.68 0.42 -0.55 8.28 9.18 2h9xA12 THR 21 HA -0.25 0.16 0.80 -0.75 4.39 4.36 2h9xA12 THR 21 HB -0.80 -0.10 -0.08 -0.04 4.32 3.30 2h9xA12 THR 21 HG23 -1.32 0.02 -0.01 -0.04 1.22 -0.13 2h9xA12 VAL 22 H -0.53 0.79 0.44 -0.55 8.24 8.39 2h9xA12 VAL 22 HA -0.32 0.32 0.89 -0.75 4.13 4.27 2h9xA12 VAL 22 HB -0.28 0.08 0.04 -0.04 2.12 1.92 2h9xA12 VAL 22 HG13 -0.47 -0.05 -0.32 -0.04 0.97 0.09 2h9xA12 VAL 22 HG23 0.01 -0.02 -0.34 -0.04 0.95 0.56 2h9xA12 TRP 23 H -0.12 0.72 0.20 -0.55 7.97 8.22 2h9xA12 TRP 23 HA -0.20 0.06 0.80 -0.75 4.62 4.53 2h9xA12 TRP 23 HB2 -0.13 -0.07 -0.18 -0.04 3.23 2.80 2h9xA12 TRP 23 HB3 -0.19 0.17 0.04 -0.04 3.23 3.21 2h9xA12 TRP 23 HD1 -0.16 0.07 -0.01 -0.04 7.22 7.08 2h9xA12 TRP 23 HE1 -0.65 0.09 -0.06 -0.04 10.20 9.54 2h9xA12 TRP 23 HE3 -0.28 0.04 0.02 -0.04 7.59 7.33 2h9xA12 TRP 23 HZ2 -3.44 0.02 -0.12 -0.04 7.44 3.86 2h9xA12 TRP 23 HZ3 -0.27 0.03 -0.00 -0.04 7.13 6.85 2h9xA12 TRP 23 HH2 -0.48 0.02 -0.05 -0.04 7.19 6.63 2h9xA12 VAL 24 H -0.07 0.20 0.10 -0.55 8.24 7.91 2h9xA12 VAL 24 HA 0.13 -0.03 0.74 -0.75 4.13 4.21 2h9xA12 VAL 24 HB 0.18 -0.03 0.03 -0.04 2.12 2.26 2h9xA12 VAL 24 HG13 -0.73 0.01 -0.10 -0.04 0.97 0.11 2h9xA12 VAL 24 HG23 0.00 0.03 -0.16 -0.04 0.95 0.79 2h9xA12 GLY 25 H 0.15 0.15 0.00 -0.55 8.43 8.18 2h9xA12 GLY 25 HA2 0.06 0.03 0.38 -0.51 4.01 3.97 2h9xA12 GLY 25 HA3 0.04 0.14 0.62 -0.51 4.01 4.31 2h9xA12 SER 26 H 0.07 0.67 -0.50 -0.55 8.46 8.15 2h9xA12 SER 26 HA 0.05 -0.00 0.18 -0.75 4.49 3.96 2h9xA12 SER 26 HB2 -0.01 0.17 -0.02 -0.04 3.95 4.06 2h9xA12 SER 26 HB3 -0.02 0.02 -0.13 -0.04 3.93 3.77 2h9xA12 CYS 27 H 0.02 0.08 0.01 -0.55 8.50 8.05 2h9xA12 CYS 27 HA -0.08 -0.03 0.29 -0.75 4.58 4.01 2h9xA12 CYS 27 HB2 0.02 -0.03 -0.01 -0.04 2.97 2.92 2h9xA12 CYS 27 HB3 -0.10 0.07 -0.15 -0.04 2.97 2.75 2h9xA12 ALA 28 H -1.61 0.09 0.08 -0.55 8.40 6.40 2h9xA12 ALA 28 HA -0.72 0.08 0.47 -0.75 4.34 3.41 2h9xA12 ALA 28 HB3 -2.57 0.01 0.03 -0.04 1.41 -1.15 2h9xA12 SER 29 H -0.30 0.17 0.17 -0.55 8.46 7.95 2h9xA12 SER 29 HA -0.13 0.09 0.31 -0.75 4.49 4.02 2h9xA12 SER 29 HB2 -0.08 0.04 0.10 -0.04 3.95 3.98 2h9xA12 SER 29 HB3 -0.13 -0.02 0.17 -0.04 3.93 3.90 2h9xA12 GLY 30 H 0.01 0.02 -0.16 -0.55 8.43 7.75 2h9xA12 GLY 30 HA2 -0.07 0.16 0.74 -0.51 4.01 4.32 2h9xA12 GLY 30 HA3 -0.02 -0.05 0.29 -0.51 4.01 3.72 2h9xA12 TRP 31 H 0.02 0.58 0.05 -0.55 7.97 8.07 2h9xA12 TRP 31 HA -0.17 0.17 0.87 -0.75 4.62 4.74 2h9xA12 TRP 31 HB2 -0.29 -0.05 0.02 -0.04 3.23 2.87 2h9xA12 TRP 31 HB3 -0.03 0.08 0.21 -0.04 3.23 3.44 2h9xA12 TRP 31 HD1 -0.34 -0.18 -0.22 -0.04 7.22 6.44 2h9xA12 TRP 31 HE1 -0.10 -0.01 -0.10 -0.04 10.20 9.96 2h9xA12 TRP 31 HE3 0.30 -0.05 -0.44 -0.04 7.59 7.36 2h9xA12 TRP 31 HZ2 0.28 0.01 -0.07 -0.04 7.44 7.61 2h9xA12 TRP 31 HZ3 0.26 0.01 -0.04 -0.04 7.13 7.32 2h9xA12 TRP 31 HH2 0.22 0.12 -0.13 -0.04 7.19 7.36 2h9xA12 HIS 32 H 0.25 0.37 0.31 -0.55 8.41 8.80 2h9xA12 HIS 32 HA 0.11 0.12 0.58 -0.75 4.63 4.69 2h9xA12 HIS 32 HB2 0.07 0.01 -0.10 -0.04 3.26 3.20 2h9xA12 HIS 32 HB3 0.06 -0.04 0.12 -0.04 3.20 3.30 2h9xA12 HIS 32 HD2 0.00 -0.04 -0.19 -0.04 6.97 6.71 2h9xA12 HIS 32 HE1 0.00 -0.03 -0.06 -0.04 7.75 7.62 2h9xA12 LYS 33 H 0.21 0.16 0.16 -0.55 8.42 8.40 2h9xA12 LYS 33 HA 0.22 0.12 0.64 -0.75 4.32 4.55 2h9xA12 LYS 33 HB2 0.16 -0.02 0.21 -0.04 1.87 2.18 2h9xA12 LYS 33 HB3 0.17 0.07 0.07 -0.04 1.79 2.06 2h9xA12 LYS 33 HG2 0.30 0.08 0.07 -0.04 1.46 1.87 2h9xA12 LYS 33 HG3 0.28 0.09 0.19 -0.04 1.46 1.98 2h9xA12 LYS 33 HD2 0.19 -0.04 -0.03 -0.04 1.69 1.77 2h9xA12 LYS 33 HD3 0.12 -0.02 0.05 -0.04 1.68 1.79 2h9xA12 LYS 33 HE2 0.33 0.06 -0.00 -0.04 2.99 3.34 2h9xA12 LYS 33 HE3 0.09 -0.10 -0.07 -0.04 2.99 2.87 2h9xA12 CYS 34 H 0.18 0.22 0.27 -0.55 8.50 8.63 2h9xA12 CYS 34 HA 0.10 0.18 0.70 -0.75 4.58 4.80 2h9xA12 CYS 34 HB2 0.16 0.05 0.05 -0.04 2.97 3.19 2h9xA12 CYS 34 HB3 0.13 -0.02 -0.01 -0.04 2.97 3.02 2h9xA12 ASN 35 H 0.13 0.25 -0.04 -0.55 8.53 8.32 2h9xA12 ASN 35 HA 0.04 0.09 0.61 -0.75 4.76 4.76 2h9xA12 ASN 35 HB2 -0.00 -0.11 0.18 -0.04 2.88 2.90 2h9xA12 ASN 35 HB3 0.04 -0.23 -0.06 -0.04 2.79 2.50 2h9xA12 ASN 35 HD21 -0.02 -0.12 -0.10 -0.04 7.03 6.75 2h9xA12 ASN 35 HD22 -0.05 0.37 -0.32 -0.04 7.74 7.70 2h9xA12 ASP 36 H -0.01 0.08 0.16 -0.55 8.40 8.10 2h9xA12 ASP 36 HA 0.07 0.17 0.63 -0.75 4.63 4.74 2h9xA12 ASP 36 HB2 0.00 -0.02 0.12 -0.04 2.71 2.77 2h9xA12 ASP 36 HB3 -0.03 -0.00 -0.00 -0.04 2.70 2.62 2h9xA12 GLU 37 H -0.17 -0.06 -0.05 -0.55 8.60 7.78 2h9xA12 GLU 37 HA -0.98 0.21 0.72 -0.75 4.29 3.50 2h9xA12 GLU 37 HB2 -0.30 -0.06 0.05 -0.04 2.09 1.75 2h9xA12 GLU 37 HB3 -0.21 0.03 -0.00 -0.04 1.99 1.77 2h9xA12 GLU 37 HG2 -0.12 -0.11 -0.00 -0.04 2.34 2.07 2h9xA12 GLU 37 HG3 -0.15 0.07 -0.35 -0.04 2.34 1.86 2h9xA12 TYR 38 H -0.61 0.09 0.07 -0.55 8.29 7.29 2h9xA12 TYR 38 HA 0.07 0.10 0.90 -0.75 4.56 4.88 2h9xA12 TYR 38 HB2 0.06 0.34 0.26 -0.04 3.06 3.68 2h9xA12 TYR 38 HB3 0.09 -0.11 0.17 -0.04 2.98 3.08 2h9xA12 TYR 38 HD2 0.05 0.10 -0.09 -0.04 7.15 7.17 2h9xA12 TYR 38 HE2 0.03 0.05 -0.07 -0.04 6.85 6.82 2h9xA12 ASN 39 H 0.16 0.31 0.21 -0.55 8.53 8.66 2h9xA12 ASN 39 HA -0.01 0.04 0.25 -0.75 4.76 4.28 2h9xA12 ASN 39 HB2 0.19 0.08 -0.52 -0.04 2.88 2.60 2h9xA12 ASN 39 HB3 -0.09 -0.31 -0.12 -0.04 2.79 2.23 2h9xA12 ASN 39 HD21 0.13 0.26 0.06 -0.04 7.03 7.43 2h9xA12 ASN 39 HD22 0.08 0.00 -0.00 -0.04 7.74 7.78 2h9xA12 ILE 40 H -0.15 0.16 0.11 -0.55 8.25 7.82 2h9xA12 ILE 40 HA -0.08 0.10 0.37 -0.75 4.18 3.82 2h9xA12 ILE 40 HB -0.14 0.02 0.14 -0.04 1.89 1.87 2h9xA12 ILE 40 HG12 -0.12 0.01 0.00 -0.04 1.49 1.34 2h9xA12 ILE 40 HG13 -0.15 0.04 -0.15 -0.04 1.21 0.91 2h9xA12 ILE 40 HG23 -0.49 0.00 0.02 -0.04 0.93 0.43 2h9xA12 ILE 40 HD13 -0.06 0.01 0.07 -0.04 0.88 0.86 2h9xA12 ALA 41 H -0.36 -0.16 -0.22 -0.55 8.40 7.10 2h9xA12 ALA 41 HA -0.06 0.22 0.76 -0.75 4.34 4.50 2h9xA12 ALA 41 HB3 -0.36 -0.02 -0.05 -0.04 1.41 0.95 2h9xA12 TYR 42 H -0.38 -0.14 -0.03 -0.55 8.29 7.19 2h9xA12 TYR 42 HA 0.04 0.00 0.45 -0.75 4.56 4.29 2h9xA12 TYR 42 HB2 0.02 0.06 -0.30 -0.04 3.06 2.80 2h9xA12 TYR 42 HB3 -0.00 0.04 -0.16 -0.04 2.98 2.82 2h9xA12 TYR 42 HD2 -0.02 0.01 -0.13 -0.04 7.15 6.97 2h9xA12 TYR 42 HE2 -0.03 0.05 -0.05 -0.04 6.85 6.79 2h9xA12 GLU 43 H 0.23 0.35 0.00 -0.55 8.60 8.63 2h9xA12 GLU 43 HA 0.32 -0.02 0.63 -0.75 4.29 4.47 2h9xA12 GLU 43 HB2 0.18 0.05 -0.06 -0.04 2.09 2.22 2h9xA12 GLU 43 HB3 0.22 0.07 -0.23 -0.04 1.99 2.02 2h9xA12 GLU 43 HG2 -0.07 0.02 -0.06 -0.04 2.34 2.20 2h9xA12 GLU 43 HG3 0.04 0.11 -0.39 -0.04 2.34 2.06 2h9xA12 CYS 44 H 0.25 0.11 0.17 -0.55 8.50 8.48 2h9xA12 CYS 44 HA 0.09 0.14 0.58 -0.75 4.58 4.64 2h9xA12 CYS 44 HB2 0.10 0.21 0.08 -0.04 2.97 3.32 2h9xA12 CYS 44 HB3 0.13 -0.05 0.09 -0.04 2.97 3.10 2h9xA12 CYS 45 H 0.28 0.69 0.36 -0.55 8.50 9.28 2h9xA12 CYS 45 HA 0.33 0.02 0.71 -0.75 4.58 4.89 2h9xA12 CYS 45 HB2 0.71 0.03 0.01 -0.04 2.97 3.68 2h9xA12 CYS 45 HB3 0.51 0.04 0.11 -0.04 2.97 3.58 2h9xA12 LYS 46 H 0.43 0.52 0.36 -0.55 8.42 9.18 2h9xA12 LYS 46 HA 0.44 0.15 0.90 -0.75 4.32 5.06 2h9xA12 LYS 46 HB2 0.13 0.06 0.14 -0.04 1.87 2.15 2h9xA12 LYS 46 HB3 0.19 -0.10 -0.14 -0.04 1.79 1.69 2h9xA12 LYS 46 HG2 0.00 0.08 -0.14 -0.04 1.46 1.36 2h9xA12 LYS 46 HG3 0.06 -0.04 -0.02 -0.04 1.46 1.42 2h9xA12 LYS 46 HD2 0.10 -0.02 -0.07 -0.04 1.69 1.66 2h9xA12 LYS 46 HD3 0.18 -0.01 0.10 -0.04 1.68 1.92 2h9xA12 LYS 46 HE2 -0.01 0.04 -0.64 -0.04 2.99 2.34 2h9xA12 LYS 46 HE3 0.05 0.00 -0.12 -0.04 2.99 2.88 2h9xA12 GLN 47 H -0.30 0.33 0.12 -0.55 8.47 8.07 2h9xA12 GLN 47 HA -0.42 0.15 0.40 -0.75 4.36 3.73 2h9xA12 GLN 47 HB2 -3.23 -0.04 -0.28 -0.04 2.15 -1.43 2h9xA12 GLN 47 HB3 -1.01 0.03 0.04 -0.04 2.02 1.04 2h9xA12 GLN 47 HG2 -0.56 -0.00 0.09 -0.04 2.40 1.89 2h9xA12 GLN 47 HG3 -0.94 0.09 0.15 -0.04 2.39 1.64 2h9xA12 GLN 47 HE21 -0.35 0.53 -0.34 -0.04 6.97 6.77 2h9xA12 GLN 47 HE22 -0.19 -0.11 -0.16 -0.04 7.69 7.18