============================================================================= 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. TYR 21 0.840 -2.954 4.534 3.768 -99.200 -91.000 TRP 25 1.040 -2.663 -2.705 -1.419 -99.200 -91.000 TRP6 25 1.020 -1.260 -0.844 -1.147 -99.200 -91.000 HIS 29 0.900 1.854 -10.110 0.659 -99.200 -91.000 TRP 33 1.040 2.178 5.350 3.891 -99.200 -91.000 TRP6 33 1.020 0.455 6.829 4.542 -99.200 -91.000 TYR 38 0.840 2.139 -5.388 3.443 -99.200 -91.000 TYR 47 0.840 5.611 -9.610 2.528 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x32A5 GLY 1 HA2 0.02 -0.08 0.15 -0.51 4.01 3.59 1x32A5 GLY 1 HA3 0.02 -0.04 0.20 -0.51 4.01 3.69 1x32A5 SER 2 H 0.03 0.03 0.10 -0.55 8.46 8.08 1x32A5 SER 2 HA 0.02 0.16 0.73 -0.75 4.49 4.65 1x32A5 SER 2 HB2 0.05 -0.13 0.15 -0.04 3.95 3.98 1x32A5 SER 2 HB3 0.03 0.02 0.07 -0.04 3.93 4.01 1x32A5 GLY 3 H 0.03 0.01 0.12 -0.55 8.43 8.04 1x32A5 GLY 3 HA2 0.08 -0.13 0.47 -0.51 4.01 3.92 1x32A5 GLY 3 HA3 0.10 0.24 0.55 -0.51 4.01 4.39 1x32A5 GLU 4 H 0.13 0.03 0.24 -0.55 8.60 8.45 1x32A5 GLU 4 HA 0.10 -0.05 0.39 -0.75 4.29 3.98 1x32A5 GLU 4 HB2 0.12 -0.05 0.13 -0.04 2.09 2.25 1x32A5 GLU 4 HB3 0.11 -0.04 -0.18 -0.04 1.99 1.85 1x32A5 GLU 4 HG2 0.04 0.33 -0.04 -0.04 2.34 2.63 1x32A5 GLU 4 HG3 0.04 -0.02 0.12 -0.04 2.34 2.44 1x32A5 VAL 5 H -0.02 -0.21 -0.60 -0.55 8.24 6.85 1x32A5 VAL 5 HA -0.01 0.29 0.66 -0.75 4.13 4.31 1x32A5 VAL 5 HB -0.04 -0.23 -0.16 -0.04 2.12 1.65 1x32A5 VAL 5 HG13 -0.02 0.03 -0.00 -0.04 0.97 0.93 1x32A5 VAL 5 HG23 0.01 0.03 -0.19 -0.04 0.95 0.75 1x32A5 ASN 6 H -0.12 -0.03 -0.21 -0.55 8.53 7.63 1x32A5 ASN 6 HA -0.21 -0.20 -0.04 -0.75 4.76 3.56 1x32A5 ASN 6 HB2 -0.11 0.04 0.11 -0.04 2.88 2.88 1x32A5 ASN 6 HB3 -0.13 -0.09 0.02 -0.04 2.79 2.56 1x32A5 ASN 6 HD21 -0.04 -0.10 -0.31 -0.04 7.03 6.53 1x32A5 ASN 6 HD22 -0.02 0.12 -0.24 -0.04 7.74 7.55 1x32A5 LYS 7 H -0.15 -0.10 -0.29 -0.55 8.42 7.32 1x32A5 LYS 7 HA -0.08 0.21 0.62 -0.75 4.32 4.32 1x32A5 LYS 7 HB2 -0.05 -0.03 0.11 -0.04 1.87 1.85 1x32A5 LYS 7 HB3 -0.05 0.26 -0.11 -0.04 1.79 1.84 1x32A5 LYS 7 HG2 -0.05 0.17 -0.43 -0.04 1.46 1.11 1x32A5 LYS 7 HG3 -0.08 -0.12 -0.15 -0.04 1.46 1.07 1x32A5 LYS 7 HD2 -0.04 -0.11 0.06 -0.04 1.69 1.57 1x32A5 LYS 7 HD3 -0.03 0.12 -0.02 -0.04 1.68 1.71 1x32A5 LYS 7 HE2 -0.01 0.06 0.00 -0.04 2.99 3.00 1x32A5 LYS 7 HE3 -0.02 0.13 -0.01 -0.04 2.99 3.05 1x32A5 ILE 8 H -0.06 0.18 0.06 -0.55 8.25 7.88 1x32A5 ILE 8 HA -0.07 0.14 0.66 -0.75 4.18 4.15 1x32A5 ILE 8 HB -0.03 0.03 0.11 -0.04 1.89 1.95 1x32A5 ILE 8 HG12 -0.03 0.03 0.02 -0.04 1.49 1.47 1x32A5 ILE 8 HG13 -0.01 0.02 0.01 -0.04 1.21 1.18 1x32A5 ILE 8 HG23 -0.02 -0.01 0.14 -0.04 0.93 1.00 1x32A5 ILE 8 HD13 -0.01 -0.00 -0.26 -0.04 0.88 0.57 1x32A5 ILE 9 H -0.14 0.38 0.27 -0.55 8.25 8.21 1x32A5 ILE 9 HA -0.21 0.19 0.67 -0.75 4.18 4.08 1x32A5 ILE 9 HB -0.29 -0.02 -0.50 -0.04 1.89 1.04 1x32A5 ILE 9 HG12 -0.64 -0.31 0.21 -0.04 1.49 0.71 1x32A5 ILE 9 HG13 -1.03 0.13 0.00 -0.04 1.21 0.26 1x32A5 ILE 9 HG23 -0.38 -0.02 -0.15 -0.04 0.93 0.34 1x32A5 ILE 9 HD13 -0.66 0.06 0.17 -0.04 0.88 0.41 1x32A5 GLY 10 H -0.64 0.23 0.12 -0.55 8.43 7.59 1x32A5 GLY 10 HA2 -0.16 0.25 0.89 -0.51 4.01 4.49 1x32A5 GLY 10 HA3 -0.06 0.08 0.22 -0.51 4.01 3.74 1x32A5 SER 11 H -0.14 0.29 0.05 -0.55 8.46 8.11 1x32A5 SER 11 HA -0.45 0.02 0.76 -0.75 4.49 4.07 1x32A5 SER 11 HB2 -0.12 0.17 0.24 -0.04 3.95 4.20 1x32A5 SER 11 HB3 -0.23 -0.23 0.12 -0.04 3.93 3.55 1x32A5 ARG 12 H -0.53 0.18 -0.29 -0.55 8.46 7.26 1x32A5 ARG 12 HA 0.08 0.20 0.40 -0.75 4.34 4.27 1x32A5 ARG 12 HB2 0.10 0.09 -0.11 -0.04 1.90 1.95 1x32A5 ARG 12 HB3 0.35 -0.04 -0.01 -0.04 1.80 2.06 1x32A5 ARG 12 HG2 0.16 -0.01 -0.05 -0.04 1.67 1.72 1x32A5 ARG 12 HG3 0.25 0.06 -0.23 -0.04 1.67 1.70 1x32A5 ARG 12 HD2 0.13 -0.06 -0.15 -0.04 3.22 3.09 1x32A5 ARG 12 HD3 0.08 0.03 0.02 -0.04 3.22 3.31 1x32A5 THR 13 H 0.17 0.09 -0.22 -0.55 8.28 7.77 1x32A5 THR 13 HA 0.58 0.31 0.98 -0.75 4.39 5.51 1x32A5 THR 13 HB 0.19 -0.02 -0.64 -0.04 4.32 3.81 1x32A5 THR 13 HG23 0.31 0.05 -0.09 -0.04 1.22 1.45 1x32A5 ALA 14 H 0.12 0.28 0.35 -0.55 8.40 8.60 1x32A5 ALA 14 HA 0.07 0.21 0.83 -0.75 4.34 4.69 1x32A5 ALA 14 HB3 0.04 -0.00 0.05 -0.04 1.41 1.46 1x32A5 GLY 15 H 0.06 0.66 0.34 -0.55 8.43 8.95 1x32A5 GLY 15 HA2 0.04 0.00 0.19 -0.51 4.01 3.73 1x32A5 GLY 15 HA3 0.03 0.29 0.90 -0.51 4.01 4.72 1x32A5 GLU 16 H 0.03 0.11 -0.14 -0.55 8.60 8.05 1x32A5 GLU 16 HA 0.02 0.12 0.38 -0.75 4.29 4.05 1x32A5 GLU 16 HB2 0.01 0.03 0.08 -0.04 2.09 2.17 1x32A5 GLU 16 HB3 0.01 -0.04 0.02 -0.04 1.99 1.95 1x32A5 GLU 16 HG2 0.00 0.01 -0.01 -0.04 2.34 2.31 1x32A5 GLU 16 HG3 0.01 0.01 -0.03 -0.04 2.34 2.29 1x32A5 GLY 17 H 0.03 -0.16 -0.22 -0.55 8.43 7.53 1x32A5 GLY 17 HA2 0.02 0.11 0.53 -0.51 4.01 4.16 1x32A5 GLY 17 HA3 0.01 0.01 -0.09 -0.51 4.01 3.43 1x32A5 ALA 18 H 0.04 -0.07 0.26 -0.55 8.40 8.08 1x32A5 ALA 18 HA 0.05 0.21 1.00 -0.75 4.34 4.84 1x32A5 ALA 18 HB3 0.07 0.04 0.13 -0.04 1.41 1.61 1x32A5 MET 19 H 0.08 0.13 0.09 -0.55 8.47 8.23 1x32A5 MET 19 HA 0.12 -0.23 0.57 -0.75 4.52 4.23 1x32A5 MET 19 HB2 0.05 0.05 -0.44 -0.04 2.15 1.77 1x32A5 MET 19 HB3 0.05 0.10 0.00 -0.04 2.03 2.14 1x32A5 MET 19 HG2 0.07 -0.04 -0.01 -0.04 2.63 2.60 1x32A5 MET 19 HG3 0.07 -0.12 -0.42 -0.04 2.56 2.05 1x32A5 MET 19 HE3 0.03 0.00 -0.01 -0.04 2.10 2.08 1x32A5 GLU 20 H 0.07 0.10 -0.13 -0.55 8.60 8.09 1x32A5 GLU 20 HA -0.14 0.04 0.46 -0.75 4.29 3.90 1x32A5 GLU 20 HB2 0.13 0.29 0.19 -0.04 2.09 2.65 1x32A5 GLU 20 HB3 -0.06 -0.03 0.21 -0.04 1.99 2.06 1x32A5 GLU 20 HG2 0.01 0.40 -0.53 -0.04 2.34 2.18 1x32A5 GLU 20 HG3 0.06 -0.20 -0.40 -0.04 2.34 1.76 1x32A5 TYR 21 H -0.27 0.04 0.44 -0.55 8.29 7.95 1x32A5 TYR 21 HA 0.05 -0.14 0.89 -0.75 4.56 4.61 1x32A5 TYR 21 HB2 -1.82 0.00 0.14 -0.04 3.06 1.34 1x32A5 TYR 21 HB3 -1.63 -0.19 -0.19 -0.04 2.98 0.93 1x32A5 TYR 21 HD2 -0.31 0.09 -0.23 -0.04 7.15 6.65 1x32A5 TYR 21 HE2 0.16 0.01 -0.03 -0.04 6.85 6.94 1x32A5 LEU 22 H -0.46 -0.09 0.27 -0.55 8.37 7.55 1x32A5 LEU 22 HA -0.82 0.09 0.70 -0.75 4.35 3.57 1x32A5 LEU 22 HB2 -0.57 -0.09 -0.02 -0.04 1.64 0.92 1x32A5 LEU 22 HB3 -0.47 0.09 -0.09 -0.04 1.64 1.13 1x32A5 LEU 22 HG -0.34 -0.08 0.12 -0.04 1.64 1.30 1x32A5 LEU 22 HD13 -0.62 -0.03 0.02 -0.04 0.93 0.26 1x32A5 LEU 22 HD23 -0.23 0.05 -0.02 -0.04 0.89 0.64 1x32A5 ILE 23 H -0.65 0.22 0.24 -0.55 8.25 7.51 1x32A5 ILE 23 HA -1.09 0.20 0.52 -0.75 4.18 3.07 1x32A5 ILE 23 HB -0.06 -0.12 0.36 -0.04 1.89 2.03 1x32A5 ILE 23 HG12 -0.27 0.04 -0.18 -0.04 1.49 1.04 1x32A5 ILE 23 HG13 -0.12 -0.17 0.03 -0.04 1.21 0.91 1x32A5 ILE 23 HG23 0.00 0.06 0.22 -0.04 0.93 1.17 1x32A5 ILE 23 HD13 -0.27 0.06 -0.04 -0.04 0.88 0.59 1x32A5 GLU 24 H -0.92 0.10 -1.02 -0.55 8.60 6.22 1x32A5 GLU 24 HA -0.26 0.13 0.53 -0.75 4.29 3.93 1x32A5 GLU 24 HB2 -0.28 -0.00 -0.00 -0.04 2.09 1.77 1x32A5 GLU 24 HB3 -0.38 0.00 -0.01 -0.04 1.99 1.55 1x32A5 GLU 24 HG2 -0.13 0.03 0.10 -0.04 2.34 2.30 1x32A5 GLU 24 HG3 -0.13 0.05 0.13 -0.04 2.34 2.35 1x32A5 TRP 25 H -0.92 0.04 -0.87 -0.55 7.97 5.67 1x32A5 TRP 25 HA 0.00 0.28 0.64 -0.75 4.62 4.79 1x32A5 TRP 25 HB2 0.05 -0.10 0.17 -0.04 3.23 3.31 1x32A5 TRP 25 HB3 0.04 0.22 -0.17 -0.04 3.23 3.28 1x32A5 TRP 25 HD1 0.04 -0.19 -0.21 -0.04 7.22 6.82 1x32A5 TRP 25 HE1 0.10 -0.20 -0.08 -0.04 10.20 9.99 1x32A5 TRP 25 HE3 0.02 -0.21 -0.57 -0.04 7.59 6.80 1x32A5 TRP 25 HZ2 0.12 -0.26 -0.06 -0.04 7.44 7.20 1x32A5 TRP 25 HZ3 -0.02 -0.01 -0.36 -0.04 7.13 6.71 1x32A5 TRP 25 HH2 0.01 -0.26 -0.27 -0.04 7.19 6.63 1x32A5 LYS 26 H 0.02 0.15 -0.81 -0.55 8.42 7.22 1x32A5 LYS 26 HA 0.03 0.08 0.19 -0.75 4.32 3.87 1x32A5 LYS 26 HB2 0.04 0.04 0.13 -0.04 1.87 2.03 1x32A5 LYS 26 HB3 0.04 0.01 -0.05 -0.04 1.79 1.75 1x32A5 LYS 26 HG2 0.11 -0.06 -0.69 -0.04 1.46 0.78 1x32A5 LYS 26 HG3 0.08 0.06 -0.03 -0.04 1.46 1.52 1x32A5 LYS 26 HD2 0.03 0.00 -0.02 -0.04 1.69 1.66 1x32A5 LYS 26 HD3 0.04 -0.02 -0.06 -0.04 1.68 1.59 1x32A5 LYS 26 HE2 0.06 -0.00 -0.05 -0.04 2.99 2.95 1x32A5 LYS 26 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 1x32A5 ASP 27 H 0.24 -0.03 -0.54 -0.55 8.40 7.52 1x32A5 ASP 27 HA 0.27 -0.13 0.15 -0.75 4.63 4.16 1x32A5 ASP 27 HB2 0.05 0.21 0.16 -0.04 2.71 3.08 1x32A5 ASP 27 HB3 0.07 -0.05 0.12 -0.04 2.70 2.79 1x32A5 GLY 28 H 0.28 0.53 -0.45 -0.55 8.43 8.24 1x32A5 GLY 28 HA2 -0.01 0.05 0.28 -0.51 4.01 3.83 1x32A5 GLY 28 HA3 0.06 -0.02 0.28 -0.51 4.01 3.82 1x32A5 HIS 29 H -0.14 0.12 -0.32 -0.55 8.41 7.53 1x32A5 HIS 29 HA -0.21 0.22 0.81 -0.75 4.63 4.69 1x32A5 HIS 29 HB2 -0.13 -0.09 -0.16 -0.04 3.26 2.85 1x32A5 HIS 29 HB3 -0.52 -0.08 -0.05 -0.04 3.20 2.51 1x32A5 HIS 29 HD2 -0.13 -0.08 -0.12 -0.04 6.97 6.61 1x32A5 HIS 29 HE1 -0.33 -0.05 -0.02 -0.04 7.75 7.31 1x32A5 SER 30 H -0.12 0.25 -0.12 -0.55 8.46 7.92 1x32A5 SER 30 HA 0.03 0.07 0.31 -0.75 4.49 4.15 1x32A5 SER 30 HB2 -0.14 0.01 -0.04 -0.04 3.95 3.73 1x32A5 SER 30 HB3 -0.49 -0.02 -0.26 -0.04 3.93 3.11 1x32A5 PRO 31 HA 0.73 -0.13 0.45 -0.51 4.44 4.98 1x32A5 PRO 31 HB2 0.26 0.14 0.12 -0.04 2.28 2.76 1x32A5 PRO 31 HB3 0.22 -0.32 0.29 -0.04 2.02 2.17 1x32A5 PRO 31 HG2 0.16 0.15 0.06 -0.04 2.03 2.35 1x32A5 PRO 31 HG3 0.14 -0.00 -0.11 -0.04 2.03 2.02 1x32A5 PRO 31 HD2 0.13 0.17 0.16 -0.04 3.68 4.09 1x32A5 PRO 31 HD3 0.26 0.01 0.12 -0.04 3.65 3.99 1x32A5 SER 32 H 1.08 0.10 0.19 -0.55 8.46 9.29 1x32A5 SER 32 HA 0.43 0.16 0.84 -0.75 4.49 5.17 1x32A5 SER 32 HB2 0.52 0.37 -0.17 -0.04 3.95 4.63 1x32A5 SER 32 HB3 0.03 -0.05 -0.06 -0.04 3.93 3.81 1x32A5 TRP 33 H 0.33 0.18 0.11 -0.55 7.97 8.04 1x32A5 TRP 33 HA 0.54 0.11 1.13 -0.75 4.62 5.65 1x32A5 TRP 33 HB2 -0.10 0.01 0.08 -0.04 3.23 3.17 1x32A5 TRP 33 HB3 -0.02 -0.02 0.24 -0.04 3.23 3.39 1x32A5 TRP 33 HD1 0.03 -0.10 -0.18 -0.04 7.22 6.94 1x32A5 TRP 33 HE1 0.03 0.27 -0.37 -0.04 10.20 10.09 1x32A5 TRP 33 HE3 -1.39 0.00 -0.03 -0.04 7.59 6.13 1x32A5 TRP 33 HZ2 0.01 0.21 0.05 -0.04 7.44 7.68 1x32A5 TRP 33 HZ3 -0.61 -0.00 -0.05 -0.04 7.13 6.43 1x32A5 TRP 33 HH2 -0.02 -0.01 -0.06 -0.04 7.19 7.05 1x32A5 VAL 34 H 0.48 0.22 -0.10 -0.55 8.24 8.28 1x32A5 VAL 34 HA 0.13 0.03 0.50 -0.75 4.13 4.04 1x32A5 VAL 34 HB -0.20 -0.11 -0.57 -0.04 2.12 1.20 1x32A5 VAL 34 HG13 -0.35 0.03 -0.68 -0.04 0.97 -0.06 1x32A5 VAL 34 HG23 -0.08 0.02 -0.05 -0.04 0.95 0.80 1x32A5 PRO 35 HA 0.17 0.05 0.60 -0.51 4.44 4.75 1x32A5 PRO 35 HB2 0.08 0.18 0.03 -0.04 2.28 2.52 1x32A5 PRO 35 HB3 0.07 -0.18 0.04 -0.04 2.02 1.91 1x32A5 PRO 35 HG2 0.05 0.14 0.36 -0.04 2.03 2.54 1x32A5 PRO 35 HG3 0.05 0.34 0.36 -0.04 2.03 2.73 1x32A5 PRO 35 HD2 0.00 0.11 0.10 -0.04 3.68 3.85 1x32A5 PRO 35 HD3 0.05 0.03 0.36 -0.04 3.65 4.04 1x32A5 SER 36 H 0.33 0.13 0.10 -0.55 8.46 8.47 1x32A5 SER 36 HA 0.27 0.01 0.31 -0.75 4.49 4.33 1x32A5 SER 36 HB2 0.11 -0.06 -0.13 -0.04 3.95 3.82 1x32A5 SER 36 HB3 0.12 0.35 0.00 -0.04 3.93 4.36 1x32A5 SER 37 H 0.15 -0.02 -1.06 -0.55 8.46 6.99 1x32A5 SER 37 HA 0.09 0.08 0.51 -0.75 4.49 4.40 1x32A5 SER 37 HB2 -0.01 -0.05 0.05 -0.04 3.95 3.90 1x32A5 SER 37 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.93 1x32A5 TYR 38 H -0.16 0.22 -0.10 -0.55 8.29 7.70 1x32A5 TYR 38 HA -0.55 -0.03 0.24 -0.75 4.56 3.46 1x32A5 TYR 38 HB2 -0.73 0.47 0.12 -0.04 3.06 2.88 1x32A5 TYR 38 HB3 -0.17 -0.13 -0.18 -0.04 2.98 2.46 1x32A5 TYR 38 HD2 -0.14 0.11 -0.23 -0.04 7.15 6.85 1x32A5 TYR 38 HE2 -0.26 0.06 -0.14 -0.04 6.85 6.48 1x32A5 ILE 39 H -0.81 0.15 -0.04 -0.55 8.25 7.00 1x32A5 ILE 39 HA -0.23 0.16 0.17 -0.75 4.18 3.53 1x32A5 ILE 39 HB -0.05 0.15 -0.29 -0.04 1.89 1.66 1x32A5 ILE 39 HG12 -0.12 -0.23 0.12 -0.04 1.49 1.22 1x32A5 ILE 39 HG13 -0.05 -0.03 -0.30 -0.04 1.21 0.78 1x32A5 ILE 39 HG23 -0.09 0.09 -0.75 -0.04 0.93 0.14 1x32A5 ILE 39 HD13 -0.10 0.09 -0.26 -0.04 0.88 0.58 1x32A5 ALA 40 H -1.67 0.14 -0.01 -0.55 8.40 6.31 1x32A5 ALA 40 HA -0.29 0.07 0.32 -0.75 4.34 3.68 1x32A5 ALA 40 HB3 -0.37 0.02 0.11 -0.04 1.41 1.13 1x32A5 ALA 41 H -0.18 0.18 0.33 -0.55 8.40 8.19 1x32A5 ALA 41 HA -0.11 0.04 0.33 -0.75 4.34 3.85 1x32A5 ALA 41 HB3 -0.18 0.02 -0.00 -0.04 1.41 1.21 1x32A5 ASP 42 H -0.15 0.41 0.16 -0.55 8.40 8.27 1x32A5 ASP 42 HA -0.06 0.28 1.03 -0.75 4.63 5.12 1x32A5 ASP 42 HB2 -0.07 -0.10 0.22 -0.04 2.71 2.72 1x32A5 ASP 42 HB3 -0.04 -0.00 0.13 -0.04 2.70 2.75 1x32A5 VAL 43 H -0.06 0.05 0.19 -0.55 8.24 7.88 1x32A5 VAL 43 HA -0.03 0.06 0.45 -0.75 4.13 3.86 1x32A5 VAL 43 HB -0.02 0.34 0.11 -0.04 2.12 2.51 1x32A5 VAL 43 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.70 1x32A5 VAL 43 HG23 0.00 -0.03 -0.03 -0.04 0.95 0.85 1x32A5 VAL 44 H -0.02 0.01 0.16 -0.55 8.24 7.84 1x32A5 VAL 44 HA 0.00 0.12 0.33 -0.75 4.13 3.83 1x32A5 VAL 44 HB 0.01 -0.04 0.25 -0.04 2.12 2.29 1x32A5 VAL 44 HG13 0.00 0.02 0.11 -0.04 0.97 1.06 1x32A5 VAL 44 HG23 -0.00 -0.02 0.03 -0.04 0.95 0.91 1x32A5 SER 45 H 0.01 0.12 0.17 -0.55 8.46 8.21 1x32A5 SER 45 HA 0.01 0.10 0.86 -0.75 4.49 4.70 1x32A5 SER 45 HB2 0.03 0.24 0.20 -0.04 3.95 4.37 1x32A5 SER 45 HB3 0.02 -0.06 0.16 -0.04 3.93 4.01 1x32A5 GLU 46 H 0.00 0.08 -0.27 -0.55 8.60 7.87 1x32A5 GLU 46 HA 0.02 -0.03 0.42 -0.75 4.29 3.95 1x32A5 GLU 46 HB2 0.03 0.26 -0.04 -0.04 2.09 2.30 1x32A5 GLU 46 HB3 0.03 -0.08 -0.10 -0.04 1.99 1.80 1x32A5 GLU 46 HG2 0.04 -0.07 -0.26 -0.04 2.34 2.01 1x32A5 GLU 46 HG3 0.05 0.00 0.05 -0.04 2.34 2.40 1x32A5 TYR 47 H 0.11 0.19 0.12 -0.55 8.29 8.15 1x32A5 TYR 47 HA -0.08 0.15 0.69 -0.75 4.56 4.57 1x32A5 TYR 47 HB2 0.03 -0.10 -0.27 -0.04 3.06 2.69 1x32A5 TYR 47 HB3 -0.28 -0.01 -0.05 -0.04 2.98 2.61 1x32A5 TYR 47 HD2 -0.55 0.00 -0.06 -0.04 7.15 6.51 1x32A5 TYR 47 HE2 -0.10 0.01 -0.05 -0.04 6.85 6.66