============================================================================= 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 -2.797 4.753 3.898 -99.200 -91.000 TRP 25 1.040 -2.633 -2.439 -1.187 -99.200 -91.000 TRP6 25 1.020 -1.134 -0.644 -0.905 -99.200 -91.000 HIS 29 0.900 2.169 -9.701 1.006 -99.200 -91.000 TRP 33 1.040 2.038 5.816 4.114 -99.200 -91.000 TRP6 33 1.020 0.279 7.335 4.519 -99.200 -91.000 TYR 38 0.840 2.662 -5.125 3.345 -99.200 -91.000 TYR 47 0.840 3.741 -9.824 -2.074 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x32A2 GLY 1 HA2 0.03 0.01 0.19 -0.51 4.01 3.72 1x32A2 GLY 1 HA3 0.03 -0.02 0.14 -0.51 4.01 3.64 1x32A2 SER 2 H 0.02 0.16 0.09 -0.55 8.46 8.18 1x32A2 SER 2 HA 0.02 -0.04 0.33 -0.75 4.49 4.04 1x32A2 SER 2 HB2 0.04 -0.01 -0.06 -0.04 3.95 3.88 1x32A2 SER 2 HB3 0.06 0.28 0.08 -0.04 3.93 4.31 1x32A2 GLY 3 H 0.03 0.18 -0.06 -0.55 8.43 8.03 1x32A2 GLY 3 HA2 0.06 -0.02 0.54 -0.51 4.01 4.08 1x32A2 GLY 3 HA3 0.09 0.19 0.25 -0.51 4.01 4.03 1x32A2 GLU 4 H 0.11 0.12 0.21 -0.55 8.60 8.49 1x32A2 GLU 4 HA 0.12 -0.04 0.39 -0.75 4.29 4.01 1x32A2 GLU 4 HB2 0.10 -0.02 0.11 -0.04 2.09 2.24 1x32A2 GLU 4 HB3 0.08 -0.01 -0.40 -0.04 1.99 1.62 1x32A2 GLU 4 HG2 0.03 0.16 -0.02 -0.04 2.34 2.46 1x32A2 GLU 4 HG3 0.04 -0.02 0.10 -0.04 2.34 2.42 1x32A2 VAL 5 H -0.01 -0.08 -0.73 -0.55 8.24 6.87 1x32A2 VAL 5 HA -0.01 0.22 0.50 -0.75 4.13 4.09 1x32A2 VAL 5 HB -0.04 -0.10 -0.17 -0.04 2.12 1.77 1x32A2 VAL 5 HG13 -0.02 0.02 -0.02 -0.04 0.97 0.91 1x32A2 VAL 5 HG23 0.00 0.00 -0.06 -0.04 0.95 0.85 1x32A2 ASN 6 H -0.08 0.04 -0.39 -0.55 8.53 7.56 1x32A2 ASN 6 HA -0.18 -0.12 -0.11 -0.75 4.76 3.60 1x32A2 ASN 6 HB2 -0.06 -0.07 0.01 -0.04 2.88 2.72 1x32A2 ASN 6 HB3 -0.04 0.16 -0.10 -0.04 2.79 2.77 1x32A2 ASN 6 HD21 -0.04 -0.25 -0.01 -0.04 7.03 6.69 1x32A2 ASN 6 HD22 -0.05 0.08 0.11 -0.04 7.74 7.84 1x32A2 LYS 7 H -0.15 -0.03 -0.33 -0.55 8.42 7.36 1x32A2 LYS 7 HA -0.08 0.20 0.56 -0.75 4.32 4.24 1x32A2 LYS 7 HB2 -0.05 -0.10 0.13 -0.04 1.87 1.81 1x32A2 LYS 7 HB3 -0.05 0.29 -0.28 -0.04 1.79 1.70 1x32A2 LYS 7 HG2 -0.05 -0.01 -0.30 -0.04 1.46 1.05 1x32A2 LYS 7 HG3 -0.09 -0.01 -0.32 -0.04 1.46 1.00 1x32A2 LYS 7 HD2 -0.04 0.04 -0.04 -0.04 1.69 1.61 1x32A2 LYS 7 HD3 -0.04 -0.14 0.06 -0.04 1.68 1.52 1x32A2 LYS 7 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1x32A2 LYS 7 HE3 -0.02 0.02 0.00 -0.04 2.99 2.95 1x32A2 ILE 8 H -0.06 0.16 0.06 -0.55 8.25 7.86 1x32A2 ILE 8 HA -0.09 0.05 0.43 -0.75 4.18 3.82 1x32A2 ILE 8 HB -0.04 0.01 0.15 -0.04 1.89 1.97 1x32A2 ILE 8 HG12 -0.04 0.01 0.04 -0.04 1.49 1.46 1x32A2 ILE 8 HG13 -0.02 0.01 0.01 -0.04 1.21 1.17 1x32A2 ILE 8 HG23 -0.03 -0.01 0.08 -0.04 0.93 0.93 1x32A2 ILE 8 HD13 -0.04 0.02 -0.20 -0.04 0.88 0.62 1x32A2 ILE 9 H -0.15 0.27 0.34 -0.55 8.25 8.17 1x32A2 ILE 9 HA -0.20 0.17 0.58 -0.75 4.18 3.97 1x32A2 ILE 9 HB -0.30 0.06 -0.36 -0.04 1.89 1.25 1x32A2 ILE 9 HG12 -0.66 -0.22 0.21 -0.04 1.49 0.77 1x32A2 ILE 9 HG13 -0.96 0.13 0.05 -0.04 1.21 0.38 1x32A2 ILE 9 HG23 -0.42 -0.01 -0.06 -0.04 0.93 0.40 1x32A2 ILE 9 HD13 -0.55 0.05 0.14 -0.04 0.88 0.49 1x32A2 GLY 10 H -0.56 0.24 0.11 -0.55 8.43 7.68 1x32A2 GLY 10 HA2 -0.17 0.25 0.91 -0.51 4.01 4.49 1x32A2 GLY 10 HA3 -0.09 0.07 0.22 -0.51 4.01 3.71 1x32A2 SER 11 H -0.16 0.29 0.04 -0.55 8.46 8.08 1x32A2 SER 11 HA -0.45 0.05 0.75 -0.75 4.49 4.09 1x32A2 SER 11 HB2 -0.13 0.08 0.24 -0.04 3.95 4.10 1x32A2 SER 11 HB3 -0.25 -0.13 0.02 -0.04 3.93 3.53 1x32A2 ARG 12 H -0.63 0.19 -0.31 -0.55 8.46 7.15 1x32A2 ARG 12 HA 0.06 0.20 0.35 -0.75 4.34 4.19 1x32A2 ARG 12 HB2 0.08 0.10 -0.15 -0.04 1.90 1.89 1x32A2 ARG 12 HB3 0.32 -0.03 -0.01 -0.04 1.80 2.05 1x32A2 ARG 12 HG2 0.22 0.04 -0.18 -0.04 1.67 1.72 1x32A2 ARG 12 HG3 0.12 0.02 -0.08 -0.04 1.67 1.69 1x32A2 ARG 12 HD2 0.14 -0.03 -0.04 -0.04 3.22 3.25 1x32A2 ARG 12 HD3 0.09 0.02 -0.04 -0.04 3.22 3.25 1x32A2 THR 13 H 0.16 0.02 -0.28 -0.55 8.28 7.64 1x32A2 THR 13 HA 0.58 0.33 0.98 -0.75 4.39 5.52 1x32A2 THR 13 HB 0.20 -0.06 -0.61 -0.04 4.32 3.82 1x32A2 THR 13 HG23 0.32 0.05 -0.08 -0.04 1.22 1.48 1x32A2 ALA 14 H 0.12 0.35 0.46 -0.55 8.40 8.78 1x32A2 ALA 14 HA 0.07 0.24 0.87 -0.75 4.34 4.77 1x32A2 ALA 14 HB3 0.05 -0.02 0.06 -0.04 1.41 1.46 1x32A2 GLY 15 H 0.06 0.73 0.31 -0.55 8.43 8.98 1x32A2 GLY 15 HA2 0.04 -0.02 0.19 -0.51 4.01 3.71 1x32A2 GLY 15 HA3 0.03 0.30 0.88 -0.51 4.01 4.71 1x32A2 GLU 16 H 0.03 0.12 -0.22 -0.55 8.60 7.98 1x32A2 GLU 16 HA 0.01 0.14 0.40 -0.75 4.29 4.09 1x32A2 GLU 16 HB2 0.01 0.07 0.06 -0.04 2.09 2.20 1x32A2 GLU 16 HB3 0.01 0.04 0.09 -0.04 1.99 2.09 1x32A2 GLU 16 HG2 0.02 -0.19 0.12 -0.04 2.34 2.25 1x32A2 GLU 16 HG3 0.01 0.09 -0.12 -0.04 2.34 2.28 1x32A2 GLY 17 H 0.02 -0.20 -0.04 -0.55 8.43 7.67 1x32A2 GLY 17 HA2 0.00 0.33 0.96 -0.51 4.01 4.79 1x32A2 GLY 17 HA3 0.01 0.03 0.37 -0.51 4.01 3.91 1x32A2 ALA 18 H 0.04 -0.01 0.22 -0.55 8.40 8.10 1x32A2 ALA 18 HA 0.04 0.20 0.92 -0.75 4.34 4.74 1x32A2 ALA 18 HB3 0.08 0.04 0.05 -0.04 1.41 1.54 1x32A2 MET 19 H 0.08 0.12 0.04 -0.55 8.47 8.16 1x32A2 MET 19 HA 0.12 -0.19 0.63 -0.75 4.52 4.33 1x32A2 MET 19 HB2 0.05 -0.00 -0.45 -0.04 2.15 1.71 1x32A2 MET 19 HB3 0.04 0.12 -0.02 -0.04 2.03 2.14 1x32A2 MET 19 HG2 0.06 0.03 -0.01 -0.04 2.63 2.66 1x32A2 MET 19 HG3 0.07 -0.15 -0.38 -0.04 2.56 2.07 1x32A2 MET 19 HE3 0.04 0.09 -0.07 -0.04 2.10 2.11 1x32A2 GLU 20 H 0.07 0.07 -0.20 -0.55 8.60 8.00 1x32A2 GLU 20 HA -0.12 0.08 0.36 -0.75 4.29 3.86 1x32A2 GLU 20 HB2 0.19 0.16 0.18 -0.04 2.09 2.57 1x32A2 GLU 20 HB3 -0.02 -0.08 0.23 -0.04 1.99 2.09 1x32A2 GLU 20 HG2 0.01 0.40 -0.17 -0.04 2.34 2.54 1x32A2 GLU 20 HG3 0.06 -0.19 -0.39 -0.04 2.34 1.78 1x32A2 TYR 21 H -0.24 -0.00 0.40 -0.55 8.29 7.90 1x32A2 TYR 21 HA 0.09 0.00 0.87 -0.75 4.56 4.76 1x32A2 TYR 21 HB2 -1.90 0.01 0.11 -0.04 3.06 1.25 1x32A2 TYR 21 HB3 -1.50 -0.17 -0.15 -0.04 2.98 1.11 1x32A2 TYR 21 HD2 -0.36 -0.00 -0.31 -0.04 7.15 6.43 1x32A2 TYR 21 HE2 0.19 0.02 -0.04 -0.04 6.85 6.99 1x32A2 LEU 22 H -0.51 -0.16 0.23 -0.55 8.37 7.39 1x32A2 LEU 22 HA -0.87 0.07 0.67 -0.75 4.35 3.47 1x32A2 LEU 22 HB2 -0.57 -0.08 -0.05 -0.04 1.64 0.90 1x32A2 LEU 22 HB3 -0.47 0.08 -0.18 -0.04 1.64 1.03 1x32A2 LEU 22 HG -0.37 -0.13 0.11 -0.04 1.64 1.21 1x32A2 LEU 22 HD13 -0.56 -0.02 -0.04 -0.04 0.93 0.27 1x32A2 LEU 22 HD23 -0.21 0.04 -0.04 -0.04 0.89 0.64 1x32A2 ILE 23 H -0.73 0.26 0.25 -0.55 8.25 7.48 1x32A2 ILE 23 HA -0.93 0.16 0.45 -0.75 4.18 3.11 1x32A2 ILE 23 HB -0.33 0.14 0.13 -0.04 1.89 1.79 1x32A2 ILE 23 HG12 0.00 0.19 0.16 -0.04 1.49 1.80 1x32A2 ILE 23 HG13 0.20 -0.14 0.25 -0.04 1.21 1.48 1x32A2 ILE 23 HG23 -0.09 -0.00 0.06 -0.04 0.93 0.86 1x32A2 ILE 23 HD13 -0.04 0.06 0.03 -0.04 0.88 0.88 1x32A2 GLU 24 H -0.81 0.10 -0.89 -0.55 8.60 6.45 1x32A2 GLU 24 HA -0.22 0.06 0.54 -0.75 4.29 3.92 1x32A2 GLU 24 HB2 -0.35 -0.06 -0.01 -0.04 2.09 1.62 1x32A2 GLU 24 HB3 -0.21 0.09 0.02 -0.04 1.99 1.84 1x32A2 GLU 24 HG2 -0.14 0.04 -0.02 -0.04 2.34 2.18 1x32A2 GLU 24 HG3 -0.12 0.05 0.07 -0.04 2.34 2.30 1x32A2 TRP 25 H -0.86 0.06 -0.69 -0.55 7.97 5.94 1x32A2 TRP 25 HA 0.01 0.25 0.64 -0.75 4.62 4.77 1x32A2 TRP 25 HB2 0.07 -0.12 0.23 -0.04 3.23 3.37 1x32A2 TRP 25 HB3 0.04 0.28 0.24 -0.04 3.23 3.75 1x32A2 TRP 25 HD1 0.04 -0.23 -0.22 -0.04 7.22 6.77 1x32A2 TRP 25 HE1 0.08 -0.19 -0.10 -0.04 10.20 9.94 1x32A2 TRP 25 HE3 0.02 0.13 -0.85 -0.04 7.59 6.85 1x32A2 TRP 25 HZ2 0.10 -0.41 0.03 -0.04 7.44 7.12 1x32A2 TRP 25 HZ3 -0.02 -0.11 -0.38 -0.04 7.13 6.57 1x32A2 TRP 25 HH2 0.01 -0.17 -0.20 -0.04 7.19 6.80 1x32A2 LYS 26 H 0.05 0.19 -0.83 -0.55 8.42 7.28 1x32A2 LYS 26 HA 0.06 0.09 0.21 -0.75 4.32 3.92 1x32A2 LYS 26 HB2 0.07 0.02 -0.09 -0.04 1.87 1.83 1x32A2 LYS 26 HB3 0.11 0.10 -0.07 -0.04 1.79 1.89 1x32A2 LYS 26 HG2 0.05 0.03 0.13 -0.04 1.46 1.63 1x32A2 LYS 26 HG3 0.04 0.01 0.03 -0.04 1.46 1.50 1x32A2 LYS 26 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.67 1x32A2 LYS 26 HD3 0.06 0.01 0.00 -0.04 1.68 1.71 1x32A2 LYS 26 HE2 0.03 0.02 0.01 -0.04 2.99 3.01 1x32A2 LYS 26 HE3 0.02 -0.00 0.00 -0.04 2.99 2.97 1x32A2 ASP 27 H 0.27 0.00 -0.46 -0.55 8.40 7.67 1x32A2 ASP 27 HA 0.27 -0.12 0.14 -0.75 4.63 4.16 1x32A2 ASP 27 HB2 0.08 0.06 0.01 -0.04 2.71 2.81 1x32A2 ASP 27 HB3 0.06 0.27 -0.17 -0.04 2.70 2.82 1x32A2 GLY 28 H 0.27 0.58 -0.61 -0.55 8.43 8.12 1x32A2 GLY 28 HA2 0.07 0.05 0.30 -0.51 4.01 3.92 1x32A2 GLY 28 HA3 0.12 -0.02 0.26 -0.51 4.01 3.87 1x32A2 HIS 29 H -0.14 0.13 -0.37 -0.55 8.41 7.48 1x32A2 HIS 29 HA -0.41 0.20 0.77 -0.75 4.63 4.44 1x32A2 HIS 29 HB2 -0.22 -0.10 -0.17 -0.04 3.26 2.74 1x32A2 HIS 29 HB3 -0.79 -0.04 -0.05 -0.04 3.20 2.28 1x32A2 HIS 29 HD2 -1.01 0.16 -0.10 -0.04 6.97 5.98 1x32A2 HIS 29 HE1 -0.28 0.01 -0.04 -0.04 7.75 7.40 1x32A2 SER 30 H -0.30 0.23 -0.13 -0.55 8.46 7.72 1x32A2 SER 30 HA -0.04 0.05 0.31 -0.75 4.49 4.05 1x32A2 SER 30 HB2 -0.44 -0.02 -0.29 -0.04 3.95 3.17 1x32A2 SER 30 HB3 -0.01 0.08 -0.09 -0.04 3.93 3.88 1x32A2 PRO 31 HA 0.70 -0.12 0.44 -0.51 4.44 4.95 1x32A2 PRO 31 HB2 0.24 0.16 0.11 -0.04 2.28 2.75 1x32A2 PRO 31 HB3 0.21 -0.18 0.27 -0.04 2.02 2.28 1x32A2 PRO 31 HG2 0.13 0.14 0.03 -0.04 2.03 2.29 1x32A2 PRO 31 HG3 0.13 -0.14 -0.13 -0.04 2.03 1.84 1x32A2 PRO 31 HD2 0.09 0.14 0.15 -0.04 3.68 4.02 1x32A2 PRO 31 HD3 0.22 -0.00 0.09 -0.04 3.65 3.92 1x32A2 SER 32 H 1.06 0.12 0.18 -0.55 8.46 9.27 1x32A2 SER 32 HA 0.42 0.13 0.86 -0.75 4.49 5.14 1x32A2 SER 32 HB2 0.51 0.46 -0.28 -0.04 3.95 4.60 1x32A2 SER 32 HB3 -0.02 -0.08 -0.04 -0.04 3.93 3.75 1x32A2 TRP 33 H 0.42 0.20 0.11 -0.55 7.97 8.16 1x32A2 TRP 33 HA 0.57 0.10 1.20 -0.75 4.62 5.74 1x32A2 TRP 33 HB2 -0.20 0.03 0.14 -0.04 3.23 3.16 1x32A2 TRP 33 HB3 -0.02 -0.02 0.26 -0.04 3.23 3.41 1x32A2 TRP 33 HD1 0.03 -0.12 -0.20 -0.04 7.22 6.89 1x32A2 TRP 33 HE1 0.02 0.26 -0.38 -0.04 10.20 10.05 1x32A2 TRP 33 HE3 -1.83 0.03 0.00 -0.04 7.59 5.75 1x32A2 TRP 33 HZ2 0.00 0.22 0.05 -0.04 7.44 7.67 1x32A2 TRP 33 HZ3 -0.45 0.01 -0.04 -0.04 7.13 6.61 1x32A2 TRP 33 HH2 -0.02 -0.00 -0.06 -0.04 7.19 7.07 1x32A2 VAL 34 H 0.45 0.31 -0.15 -0.55 8.24 8.30 1x32A2 VAL 34 HA 0.12 0.03 0.63 -0.75 4.13 4.16 1x32A2 VAL 34 HB -0.27 0.02 -0.42 -0.04 2.12 1.41 1x32A2 VAL 34 HG13 -0.16 0.01 -0.11 -0.04 0.97 0.66 1x32A2 VAL 34 HG23 -0.28 0.07 -0.59 -0.04 0.95 0.11 1x32A2 PRO 35 HA 0.13 0.06 0.33 -0.51 4.44 4.45 1x32A2 PRO 35 HB2 0.04 0.22 -0.02 -0.04 2.28 2.48 1x32A2 PRO 35 HB3 0.05 -0.22 0.07 -0.04 2.02 1.88 1x32A2 PRO 35 HG2 -0.00 -0.04 0.24 -0.04 2.03 2.19 1x32A2 PRO 35 HG3 0.01 0.51 0.36 -0.04 2.03 2.87 1x32A2 PRO 35 HD2 -0.06 0.10 -0.02 -0.04 3.68 3.67 1x32A2 PRO 35 HD3 0.02 0.06 0.30 -0.04 3.65 3.99 1x32A2 SER 36 H 0.24 0.14 0.08 -0.55 8.46 8.37 1x32A2 SER 36 HA 0.19 0.04 0.37 -0.75 4.49 4.33 1x32A2 SER 36 HB2 0.06 0.25 0.23 -0.04 3.95 4.45 1x32A2 SER 36 HB3 0.09 0.05 0.03 -0.04 3.93 4.06 1x32A2 SER 37 H 0.03 0.40 -0.49 -0.55 8.46 7.85 1x32A2 SER 37 HA 0.32 0.14 0.71 -0.75 4.49 4.91 1x32A2 SER 37 HB2 -0.00 -0.05 0.05 -0.04 3.95 3.91 1x32A2 SER 37 HB3 0.02 -0.03 -0.02 -0.04 3.93 3.87 1x32A2 TYR 38 H -0.14 0.22 -0.08 -0.55 8.29 7.75 1x32A2 TYR 38 HA -0.48 -0.02 0.21 -0.75 4.56 3.52 1x32A2 TYR 38 HB2 -0.72 0.52 0.04 -0.04 3.06 2.86 1x32A2 TYR 38 HB3 -0.13 -0.16 -0.17 -0.04 2.98 2.49 1x32A2 TYR 38 HD2 -0.08 0.21 -0.29 -0.04 7.15 6.95 1x32A2 TYR 38 HE2 0.06 0.10 -0.14 -0.04 6.85 6.82 1x32A2 ILE 39 H -0.69 0.12 -0.04 -0.55 8.25 7.10 1x32A2 ILE 39 HA 0.07 0.21 0.10 -0.75 4.18 3.81 1x32A2 ILE 39 HB -0.04 0.48 -0.16 -0.04 1.89 2.13 1x32A2 ILE 39 HG12 -0.04 -0.05 -0.05 -0.04 1.49 1.31 1x32A2 ILE 39 HG13 -0.04 0.07 -0.56 -0.04 1.21 0.64 1x32A2 ILE 39 HG23 -0.08 -0.04 -0.50 -0.04 0.93 0.26 1x32A2 ILE 39 HD13 -0.06 -0.03 -0.29 -0.04 0.88 0.46 1x32A2 ALA 40 H -1.23 0.11 -0.04 -0.55 8.40 6.69 1x32A2 ALA 40 HA -0.16 -0.01 0.35 -0.75 4.34 3.76 1x32A2 ALA 40 HB3 -0.27 0.03 0.10 -0.04 1.41 1.22 1x32A2 ALA 41 H -0.03 0.08 0.39 -0.55 8.40 8.29 1x32A2 ALA 41 HA 0.02 -0.01 0.28 -0.75 4.34 3.87 1x32A2 ALA 41 HB3 0.07 0.04 0.08 -0.04 1.41 1.56 1x32A2 ASP 42 H -0.01 -0.08 0.20 -0.55 8.40 7.96 1x32A2 ASP 42 HA -0.00 -0.07 0.44 -0.75 4.63 4.25 1x32A2 ASP 42 HB2 0.01 0.24 0.06 -0.04 2.71 2.97 1x32A2 ASP 42 HB3 0.00 0.01 0.15 -0.04 2.70 2.81 1x32A2 VAL 43 H -0.01 0.03 0.12 -0.55 8.24 7.82 1x32A2 VAL 43 HA -0.01 0.15 0.55 -0.75 4.13 4.06 1x32A2 VAL 43 HB -0.03 -0.08 0.12 -0.04 2.12 2.09 1x32A2 VAL 43 HG13 -0.03 0.04 0.16 -0.04 0.97 1.09 1x32A2 VAL 43 HG23 0.01 0.11 -0.53 -0.04 0.95 0.50 1x32A2 VAL 44 H -0.04 0.33 0.16 -0.55 8.24 8.15 1x32A2 VAL 44 HA -0.02 0.30 0.70 -0.75 4.13 4.36 1x32A2 VAL 44 HB -0.01 0.19 0.07 -0.04 2.12 2.33 1x32A2 VAL 44 HG13 -0.02 -0.02 -0.00 -0.04 0.97 0.89 1x32A2 VAL 44 HG23 -0.00 -0.01 -0.09 -0.04 0.95 0.81 1x32A2 SER 45 H -0.02 0.20 0.18 -0.55 8.46 8.28 1x32A2 SER 45 HA -0.00 0.07 0.32 -0.75 4.49 4.12 1x32A2 SER 45 HB2 -0.01 -0.05 -0.12 -0.04 3.95 3.74 1x32A2 SER 45 HB3 -0.03 0.26 0.02 -0.04 3.93 4.14 1x32A2 GLU 46 H -0.07 0.02 -0.60 -0.55 8.60 7.41 1x32A2 GLU 46 HA -0.14 -0.08 0.40 -0.75 4.29 3.72 1x32A2 GLU 46 HB2 -0.15 0.11 -0.48 -0.04 2.09 1.52 1x32A2 GLU 46 HB3 -0.30 -0.01 -0.11 -0.04 1.99 1.52 1x32A2 GLU 46 HG2 -0.71 -0.10 0.07 -0.04 2.34 1.56 1x32A2 GLU 46 HG3 -0.18 0.03 0.21 -0.04 2.34 2.35 1x32A2 TYR 47 H -0.25 0.06 0.10 -0.55 8.29 7.65 1x32A2 TYR 47 HA 0.01 -0.04 0.13 -0.75 4.56 3.90 1x32A2 TYR 47 HB2 -0.37 0.03 -0.05 -0.04 3.06 2.64 1x32A2 TYR 47 HB3 -0.26 -0.03 -0.13 -0.04 2.98 2.52 1x32A2 TYR 47 HD2 -0.34 -0.01 -0.03 -0.04 7.15 6.73 1x32A2 TYR 47 HE2 -0.11 -0.00 -0.06 -0.04 6.85 6.64