============================================================================= 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 -2.785 4.688 4.022 -99.200 -91.000 TRP 25 1.040 -2.905 -2.087 -1.568 -99.200 -91.000 TRP6 25 1.020 -1.267 -0.448 -1.140 -99.200 -91.000 HIS 29 0.900 1.977 -9.740 0.140 -99.200 -91.000 TRP 33 1.040 2.031 5.700 4.135 -99.200 -91.000 TRP6 33 1.020 0.321 7.239 4.651 -99.200 -91.000 TYR 38 0.840 -0.243 -5.636 -1.258 -99.200 -91.000 TYR 47 0.840 5.776 -9.593 2.398 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x32A18 GLY 1 HA2 0.01 -0.07 0.15 -0.51 4.01 3.59 1x32A18 GLY 1 HA3 0.01 -0.01 0.21 -0.51 4.01 3.71 1x32A18 SER 2 H 0.02 0.18 0.09 -0.55 8.46 8.21 1x32A18 SER 2 HA 0.04 0.02 0.36 -0.75 4.49 4.17 1x32A18 SER 2 HB2 0.03 0.24 0.05 -0.04 3.95 4.23 1x32A18 SER 2 HB3 0.04 -0.00 -0.08 -0.04 3.93 3.85 1x32A18 GLY 3 H 0.03 0.08 0.15 -0.55 8.43 8.14 1x32A18 GLY 3 HA2 0.02 -0.06 0.37 -0.51 4.01 3.83 1x32A18 GLY 3 HA3 0.09 0.30 0.98 -0.51 4.01 4.87 1x32A18 GLU 4 H 0.14 0.08 0.23 -0.55 8.60 8.51 1x32A18 GLU 4 HA 0.20 -0.01 0.33 -0.75 4.29 4.06 1x32A18 GLU 4 HB2 0.09 -0.06 0.09 -0.04 2.09 2.17 1x32A18 GLU 4 HB3 0.07 0.01 -0.40 -0.04 1.99 1.63 1x32A18 GLU 4 HG2 0.03 0.13 0.02 -0.04 2.34 2.48 1x32A18 GLU 4 HG3 0.04 -0.00 0.15 -0.04 2.34 2.48 1x32A18 VAL 5 H 0.00 -0.23 -0.62 -0.55 8.24 6.85 1x32A18 VAL 5 HA 0.00 0.28 0.68 -0.75 4.13 4.34 1x32A18 VAL 5 HB -0.03 -0.14 -0.21 -0.04 2.12 1.71 1x32A18 VAL 5 HG13 -0.01 0.03 -0.03 -0.04 0.97 0.92 1x32A18 VAL 5 HG23 0.00 -0.02 -0.07 -0.04 0.95 0.82 1x32A18 ASN 6 H -0.07 -0.20 -0.24 -0.55 8.53 7.48 1x32A18 ASN 6 HA -0.17 -0.17 -0.16 -0.75 4.76 3.50 1x32A18 ASN 6 HB2 -0.03 0.22 -0.19 -0.04 2.88 2.84 1x32A18 ASN 6 HB3 -0.03 0.25 0.02 -0.04 2.79 2.99 1x32A18 ASN 6 HD21 -0.08 -0.04 0.02 -0.04 7.03 6.89 1x32A18 ASN 6 HD22 -0.08 -0.01 -0.02 -0.04 7.74 7.58 1x32A18 LYS 7 H -0.15 -0.05 -0.17 -0.55 8.42 7.50 1x32A18 LYS 7 HA -0.08 0.23 0.56 -0.75 4.32 4.26 1x32A18 LYS 7 HB2 -0.05 -0.06 0.11 -0.04 1.87 1.83 1x32A18 LYS 7 HB3 -0.05 0.23 -0.42 -0.04 1.79 1.51 1x32A18 LYS 7 HG2 -0.07 -0.20 -0.26 -0.04 1.46 0.89 1x32A18 LYS 7 HG3 -0.06 0.07 -0.09 -0.04 1.46 1.34 1x32A18 LYS 7 HD2 -0.03 0.03 -0.05 -0.04 1.69 1.61 1x32A18 LYS 7 HD3 -0.03 0.09 -0.16 -0.04 1.68 1.54 1x32A18 LYS 7 HE2 -0.01 0.07 -0.05 -0.04 2.99 2.96 1x32A18 LYS 7 HE3 -0.02 -0.17 -0.07 -0.04 2.99 2.69 1x32A18 ILE 8 H -0.06 0.17 0.07 -0.55 8.25 7.87 1x32A18 ILE 8 HA -0.08 0.05 0.41 -0.75 4.18 3.80 1x32A18 ILE 8 HB -0.04 0.01 0.16 -0.04 1.89 1.99 1x32A18 ILE 8 HG12 -0.04 0.01 0.04 -0.04 1.49 1.46 1x32A18 ILE 8 HG13 -0.02 0.02 0.02 -0.04 1.21 1.18 1x32A18 ILE 8 HG23 -0.03 -0.01 0.08 -0.04 0.93 0.93 1x32A18 ILE 8 HD13 -0.03 0.01 -0.20 -0.04 0.88 0.62 1x32A18 ILE 9 H -0.16 0.27 0.40 -0.55 8.25 8.20 1x32A18 ILE 9 HA -0.23 0.16 0.60 -0.75 4.18 3.94 1x32A18 ILE 9 HB -0.31 0.03 -0.27 -0.04 1.89 1.30 1x32A18 ILE 9 HG12 -0.66 -0.27 0.27 -0.04 1.49 0.79 1x32A18 ILE 9 HG13 -1.07 0.15 0.07 -0.04 1.21 0.32 1x32A18 ILE 9 HG23 -0.45 -0.00 0.01 -0.04 0.93 0.45 1x32A18 ILE 9 HD13 -0.67 0.04 0.15 -0.04 0.88 0.37 1x32A18 GLY 10 H -0.68 0.25 0.11 -0.55 8.43 7.57 1x32A18 GLY 10 HA2 -0.19 0.25 0.92 -0.51 4.01 4.48 1x32A18 GLY 10 HA3 -0.10 0.08 0.22 -0.51 4.01 3.70 1x32A18 SER 11 H -0.18 0.29 0.04 -0.55 8.46 8.07 1x32A18 SER 11 HA -0.48 0.06 0.75 -0.75 4.49 4.07 1x32A18 SER 11 HB2 -0.16 0.05 0.26 -0.04 3.95 4.07 1x32A18 SER 11 HB3 -0.29 -0.13 0.01 -0.04 3.93 3.48 1x32A18 ARG 12 H -0.64 0.19 -0.31 -0.55 8.46 7.15 1x32A18 ARG 12 HA 0.06 0.18 0.35 -0.75 4.34 4.18 1x32A18 ARG 12 HB2 0.08 0.09 -0.16 -0.04 1.90 1.87 1x32A18 ARG 12 HB3 0.33 -0.02 0.01 -0.04 1.80 2.08 1x32A18 ARG 12 HG2 0.22 0.06 -0.22 -0.04 1.67 1.68 1x32A18 ARG 12 HG3 0.11 0.02 -0.04 -0.04 1.67 1.72 1x32A18 ARG 12 HD2 0.10 0.02 -0.04 -0.04 3.22 3.26 1x32A18 ARG 12 HD3 0.09 -0.00 -0.03 -0.04 3.22 3.24 1x32A18 THR 13 H 0.17 0.05 -0.25 -0.55 8.28 7.70 1x32A18 THR 13 HA 0.60 0.33 0.99 -0.75 4.39 5.55 1x32A18 THR 13 HB 0.23 -0.02 -0.58 -0.04 4.32 3.90 1x32A18 THR 13 HG23 0.36 0.05 -0.08 -0.04 1.22 1.51 1x32A18 ALA 14 H 0.14 0.28 0.42 -0.55 8.40 8.69 1x32A18 ALA 14 HA 0.08 0.23 0.82 -0.75 4.34 4.71 1x32A18 ALA 14 HB3 0.06 -0.01 0.05 -0.04 1.41 1.47 1x32A18 GLY 15 H 0.07 0.61 0.34 -0.55 8.43 8.91 1x32A18 GLY 15 HA2 0.05 -0.01 0.20 -0.51 4.01 3.73 1x32A18 GLY 15 HA3 0.04 0.32 0.90 -0.51 4.01 4.76 1x32A18 GLU 16 H 0.04 0.13 -0.16 -0.55 8.60 8.06 1x32A18 GLU 16 HA 0.02 0.14 0.39 -0.75 4.29 4.09 1x32A18 GLU 16 HB2 0.02 0.03 0.09 -0.04 2.09 2.19 1x32A18 GLU 16 HB3 0.03 -0.06 0.05 -0.04 1.99 1.96 1x32A18 GLU 16 HG2 0.01 0.00 0.01 -0.04 2.34 2.33 1x32A18 GLU 16 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 1x32A18 GLY 17 H 0.04 -0.25 -0.23 -0.55 8.43 7.45 1x32A18 GLY 17 HA2 0.02 0.24 0.76 -0.51 4.01 4.52 1x32A18 GLY 17 HA3 0.03 0.07 0.36 -0.51 4.01 3.96 1x32A18 ALA 18 H 0.07 0.01 0.22 -0.55 8.40 8.15 1x32A18 ALA 18 HA 0.08 0.19 0.93 -0.75 4.34 4.78 1x32A18 ALA 18 HB3 0.14 0.04 0.07 -0.04 1.41 1.61 1x32A18 MET 19 H 0.11 0.11 0.01 -0.55 8.47 8.14 1x32A18 MET 19 HA 0.14 -0.19 0.58 -0.75 4.52 4.30 1x32A18 MET 19 HB2 0.06 0.01 -0.46 -0.04 2.15 1.72 1x32A18 MET 19 HB3 0.05 0.13 -0.00 -0.04 2.03 2.16 1x32A18 MET 19 HG2 0.07 0.03 -0.00 -0.04 2.63 2.68 1x32A18 MET 19 HG3 0.09 -0.18 -0.26 -0.04 2.56 2.16 1x32A18 MET 19 HE3 0.03 0.00 -0.03 -0.04 2.10 2.06 1x32A18 GLU 20 H 0.10 0.07 -0.24 -0.55 8.60 7.99 1x32A18 GLU 20 HA -0.13 0.09 0.39 -0.75 4.29 3.88 1x32A18 GLU 20 HB2 0.18 0.08 0.31 -0.04 2.09 2.61 1x32A18 GLU 20 HB3 -0.06 -0.07 0.29 -0.04 1.99 2.11 1x32A18 GLU 20 HG2 -0.01 0.41 -0.10 -0.04 2.34 2.60 1x32A18 GLU 20 HG3 0.05 -0.19 -0.39 -0.04 2.34 1.78 1x32A18 TYR 21 H -0.28 -0.01 0.41 -0.55 8.29 7.86 1x32A18 TYR 21 HA 0.11 0.05 0.84 -0.75 4.56 4.81 1x32A18 TYR 21 HB2 -1.75 0.01 0.14 -0.04 3.06 1.41 1x32A18 TYR 21 HB3 -1.45 -0.15 -0.16 -0.04 2.98 1.18 1x32A18 TYR 21 HD2 -0.37 -0.01 -0.30 -0.04 7.15 6.43 1x32A18 TYR 21 HE2 0.20 0.05 -0.05 -0.04 6.85 7.01 1x32A18 LEU 22 H -0.64 -0.17 0.25 -0.55 8.37 7.26 1x32A18 LEU 22 HA -0.86 0.08 0.72 -0.75 4.35 3.53 1x32A18 LEU 22 HB2 -0.55 0.03 -0.01 -0.04 1.64 1.08 1x32A18 LEU 22 HB3 -0.50 0.03 -0.10 -0.04 1.64 1.03 1x32A18 LEU 22 HG -0.76 -0.09 0.01 -0.04 1.64 0.77 1x32A18 LEU 22 HD13 -0.26 0.05 -0.02 -0.04 0.93 0.65 1x32A18 LEU 22 HD23 -0.39 -0.00 0.12 -0.04 0.89 0.57 1x32A18 ILE 23 H -0.70 0.28 0.29 -0.55 8.25 7.57 1x32A18 ILE 23 HA -0.66 0.10 0.43 -0.75 4.18 3.29 1x32A18 ILE 23 HB -0.03 -0.14 0.19 -0.04 1.89 1.87 1x32A18 ILE 23 HG12 -0.36 0.10 0.09 -0.04 1.49 1.28 1x32A18 ILE 23 HG13 -0.21 -0.08 -0.08 -0.04 1.21 0.80 1x32A18 ILE 23 HG23 0.00 0.05 0.22 -0.04 0.93 1.16 1x32A18 ILE 23 HD13 -0.11 0.03 -0.09 -0.04 0.88 0.67 1x32A18 GLU 24 H -0.66 -0.03 -0.61 -0.55 8.60 6.75 1x32A18 GLU 24 HA -0.21 0.02 0.34 -0.75 4.29 3.68 1x32A18 GLU 24 HB2 -0.33 -0.06 0.01 -0.04 2.09 1.67 1x32A18 GLU 24 HB3 -0.35 0.00 -0.08 -0.04 1.99 1.52 1x32A18 GLU 24 HG2 -0.14 -0.03 -0.04 -0.04 2.34 2.09 1x32A18 GLU 24 HG3 -0.11 0.07 -0.02 -0.04 2.34 2.24 1x32A18 TRP 25 H -0.88 0.16 -0.68 -0.55 7.97 6.03 1x32A18 TRP 25 HA -0.02 0.10 0.37 -0.75 4.62 4.31 1x32A18 TRP 25 HB2 -0.00 -0.25 0.10 -0.04 3.23 3.04 1x32A18 TRP 25 HB3 -0.15 0.10 -0.06 -0.04 3.23 3.09 1x32A18 TRP 25 HD1 0.21 -0.21 -0.17 -0.04 7.22 7.01 1x32A18 TRP 25 HE1 0.16 -0.18 -0.03 -0.04 10.20 10.10 1x32A18 TRP 25 HE3 -0.17 -0.13 -0.49 -0.04 7.59 6.76 1x32A18 TRP 25 HZ2 0.12 -0.13 -0.01 -0.04 7.44 7.38 1x32A18 TRP 25 HZ3 -0.09 -0.18 -0.21 -0.04 7.13 6.61 1x32A18 TRP 25 HH2 0.03 -0.15 -0.12 -0.04 7.19 6.91 1x32A18 LYS 26 H 0.42 0.07 0.05 -0.55 8.42 8.40 1x32A18 LYS 26 HA 0.16 0.35 0.81 -0.75 4.32 4.89 1x32A18 LYS 26 HB2 0.16 -0.06 0.14 -0.04 1.87 2.06 1x32A18 LYS 26 HB3 0.09 0.06 0.17 -0.04 1.79 2.06 1x32A18 LYS 26 HG2 0.08 0.12 -0.07 -0.04 1.46 1.55 1x32A18 LYS 26 HG3 0.12 -0.06 -0.08 -0.04 1.46 1.40 1x32A18 LYS 26 HD2 0.07 -0.03 0.02 -0.04 1.69 1.71 1x32A18 LYS 26 HD3 0.05 0.02 0.02 -0.04 1.68 1.72 1x32A18 LYS 26 HE2 0.04 0.04 -0.01 -0.04 2.99 3.01 1x32A18 LYS 26 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 1x32A18 ASP 27 H 0.54 0.27 -0.53 -0.55 8.40 8.14 1x32A18 ASP 27 HA 0.21 -0.09 0.12 -0.75 4.63 4.12 1x32A18 ASP 27 HB2 0.01 -0.03 0.14 -0.04 2.71 2.78 1x32A18 ASP 27 HB3 0.11 0.07 0.04 -0.04 2.70 2.87 1x32A18 GLY 28 H 0.15 -0.13 -0.79 -0.55 8.43 7.11 1x32A18 GLY 28 HA2 -0.32 0.15 0.34 -0.51 4.01 3.66 1x32A18 GLY 28 HA3 -0.28 -0.05 0.21 -0.51 4.01 3.38 1x32A18 HIS 29 H -3.58 0.03 -0.37 -0.55 8.41 3.94 1x32A18 HIS 29 HA -0.55 0.24 0.83 -0.75 4.63 4.39 1x32A18 HIS 29 HB2 -0.49 -0.07 0.03 -0.04 3.26 2.70 1x32A18 HIS 29 HB3 -0.57 0.02 -0.05 -0.04 3.20 2.55 1x32A18 HIS 29 HD2 -0.50 0.00 -0.01 -0.04 6.97 6.42 1x32A18 HIS 29 HE1 0.15 0.00 -0.05 -0.04 7.75 7.80 1x32A18 SER 30 H -0.30 0.26 -0.17 -0.55 8.46 7.70 1x32A18 SER 30 HA -0.05 0.10 0.28 -0.75 4.49 4.06 1x32A18 SER 30 HB2 -0.05 0.02 -0.20 -0.04 3.95 3.68 1x32A18 SER 30 HB3 0.01 0.07 -0.08 -0.04 3.93 3.89 1x32A18 PRO 31 HA 0.68 -0.10 0.46 -0.51 4.44 4.97 1x32A18 PRO 31 HB2 0.22 0.17 0.25 -0.04 2.28 2.89 1x32A18 PRO 31 HB3 0.20 -0.34 0.32 -0.04 2.02 2.16 1x32A18 PRO 31 HG2 0.11 0.19 0.10 -0.04 2.03 2.38 1x32A18 PRO 31 HG3 0.11 -0.10 -0.16 -0.04 2.03 1.85 1x32A18 PRO 31 HD2 0.04 0.15 0.13 -0.04 3.68 3.97 1x32A18 PRO 31 HD3 0.17 0.02 0.07 -0.04 3.65 3.87 1x32A18 SER 32 H 0.84 0.07 0.29 -0.55 8.46 9.11 1x32A18 SER 32 HA 0.37 0.16 0.87 -0.75 4.49 5.14 1x32A18 SER 32 HB2 0.05 -0.06 0.12 -0.04 3.95 4.02 1x32A18 SER 32 HB3 0.20 -0.15 -0.01 -0.04 3.93 3.92 1x32A18 TRP 33 H 0.47 0.20 0.13 -0.55 7.97 8.22 1x32A18 TRP 33 HA 0.58 0.09 1.18 -0.75 4.62 5.72 1x32A18 TRP 33 HB2 -0.23 0.04 0.15 -0.04 3.23 3.15 1x32A18 TRP 33 HB3 0.01 -0.03 0.27 -0.04 3.23 3.44 1x32A18 TRP 33 HD1 0.06 -0.13 -0.21 -0.04 7.22 6.90 1x32A18 TRP 33 HE1 0.03 0.26 -0.38 -0.04 10.20 10.06 1x32A18 TRP 33 HE3 -1.88 0.03 0.00 -0.04 7.59 5.70 1x32A18 TRP 33 HZ2 0.00 0.22 0.06 -0.04 7.44 7.68 1x32A18 TRP 33 HZ3 -0.39 0.01 -0.04 -0.04 7.13 6.67 1x32A18 TRP 33 HH2 -0.01 -0.00 -0.06 -0.04 7.19 7.08 1x32A18 VAL 34 H 0.51 0.31 -0.13 -0.55 8.24 8.37 1x32A18 VAL 34 HA 0.23 0.06 0.65 -0.75 4.13 4.32 1x32A18 VAL 34 HB -0.07 0.01 -0.44 -0.04 2.12 1.58 1x32A18 VAL 34 HG13 0.09 0.02 -0.08 -0.04 0.97 0.96 1x32A18 VAL 34 HG23 0.16 0.07 -0.59 -0.04 0.95 0.55 1x32A18 PRO 35 HA 0.11 0.04 0.26 -0.51 4.44 4.35 1x32A18 PRO 35 HB2 0.04 0.23 0.02 -0.04 2.28 2.53 1x32A18 PRO 35 HB3 0.07 -0.17 0.09 -0.04 2.02 1.96 1x32A18 PRO 35 HG2 0.01 0.01 0.20 -0.04 2.03 2.21 1x32A18 PRO 35 HG3 0.04 0.52 0.40 -0.04 2.03 2.96 1x32A18 PRO 35 HD2 0.01 0.09 -0.05 -0.04 3.68 3.69 1x32A18 PRO 35 HD3 0.09 0.09 0.28 -0.04 3.65 4.07 1x32A18 SER 36 H 0.21 0.13 0.18 -0.55 8.46 8.44 1x32A18 SER 36 HA 0.22 0.02 0.32 -0.75 4.49 4.30 1x32A18 SER 36 HB2 0.05 -0.03 -0.02 -0.04 3.95 3.91 1x32A18 SER 36 HB3 0.04 0.16 -0.20 -0.04 3.93 3.89 1x32A18 SER 37 H 0.05 -0.07 -1.13 -0.55 8.46 6.76 1x32A18 SER 37 HA -0.95 0.01 0.28 -0.75 4.49 3.08 1x32A18 SER 37 HB2 -0.30 0.37 -0.11 -0.04 3.95 3.87 1x32A18 SER 37 HB3 -0.41 -0.14 -0.23 -0.04 3.93 3.12 1x32A18 TYR 38 H -0.53 0.22 -0.22 -0.55 8.29 7.21 1x32A18 TYR 38 HA -0.38 -0.06 0.29 -0.75 4.56 3.65 1x32A18 TYR 38 HB2 -0.22 0.04 0.02 -0.04 3.06 2.86 1x32A18 TYR 38 HB3 -0.52 0.24 0.17 -0.04 2.98 2.82 1x32A18 TYR 38 HD2 -0.81 0.10 -0.15 -0.04 7.15 6.26 1x32A18 TYR 38 HE2 -0.23 0.05 -0.13 -0.04 6.85 6.50 1x32A18 ILE 39 H 0.04 0.14 -0.09 -0.55 8.25 7.79 1x32A18 ILE 39 HA 0.19 0.26 0.56 -0.75 4.18 4.44 1x32A18 ILE 39 HB 0.02 0.31 -0.29 -0.04 1.89 1.89 1x32A18 ILE 39 HG12 0.06 -0.03 -0.23 -0.04 1.49 1.24 1x32A18 ILE 39 HG13 0.03 -0.09 -0.08 -0.04 1.21 1.02 1x32A18 ILE 39 HG23 -0.03 -0.07 -0.60 -0.04 0.93 0.19 1x32A18 ILE 39 HD13 0.02 0.00 -0.37 -0.04 0.88 0.49 1x32A18 ALA 40 H 0.10 0.15 -0.15 -0.55 8.40 7.96 1x32A18 ALA 40 HA 0.08 -0.03 0.32 -0.75 4.34 3.96 1x32A18 ALA 40 HB3 0.07 0.03 0.09 -0.04 1.41 1.56 1x32A18 ALA 41 H 0.06 0.02 0.42 -0.55 8.40 8.35 1x32A18 ALA 41 HA 0.04 -0.00 0.28 -0.75 4.34 3.90 1x32A18 ALA 41 HB3 0.06 0.03 0.08 -0.04 1.41 1.54 1x32A18 ASP 42 H 0.03 -0.08 0.20 -0.55 8.40 7.99 1x32A18 ASP 42 HA 0.01 -0.06 0.44 -0.75 4.63 4.27 1x32A18 ASP 42 HB2 0.00 -0.06 -0.01 -0.04 2.71 2.60 1x32A18 ASP 42 HB3 -0.01 0.22 0.09 -0.04 2.70 2.96 1x32A18 VAL 43 H 0.01 0.04 0.11 -0.55 8.24 7.85 1x32A18 VAL 43 HA -0.03 0.18 0.58 -0.75 4.13 4.11 1x32A18 VAL 43 HB -0.02 -0.02 0.08 -0.04 2.12 2.12 1x32A18 VAL 43 HG13 -0.08 0.02 0.15 -0.04 0.97 1.02 1x32A18 VAL 43 HG23 -0.08 0.11 -0.47 -0.04 0.95 0.47 1x32A18 VAL 44 H -0.02 0.30 0.16 -0.55 8.24 8.13 1x32A18 VAL 44 HA 0.01 0.36 0.84 -0.75 4.13 4.58 1x32A18 VAL 44 HB 0.00 0.12 -0.04 -0.04 2.12 2.17 1x32A18 VAL 44 HG13 -0.01 -0.01 0.04 -0.04 0.97 0.95 1x32A18 VAL 44 HG23 0.01 0.00 -0.09 -0.04 0.95 0.83 1x32A18 SER 45 H 0.01 0.23 0.19 -0.55 8.46 8.34 1x32A18 SER 45 HA -0.01 0.09 0.32 -0.75 4.49 4.14 1x32A18 SER 45 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.01 1x32A18 SER 45 HB3 0.00 -0.05 -0.16 -0.04 3.93 3.69 1x32A18 GLU 46 H -0.02 0.03 -0.70 -0.55 8.60 7.36 1x32A18 GLU 46 HA -0.06 -0.07 0.27 -0.75 4.29 3.67 1x32A18 GLU 46 HB2 -0.01 0.30 -0.06 -0.04 2.09 2.27 1x32A18 GLU 46 HB3 -0.00 0.02 -0.17 -0.04 1.99 1.79 1x32A18 GLU 46 HG2 0.08 0.05 -0.07 -0.04 2.34 2.35 1x32A18 GLU 46 HG3 0.06 -0.05 0.10 -0.04 2.34 2.41 1x32A18 TYR 47 H 0.15 0.14 0.04 -0.55 8.29 8.07 1x32A18 TYR 47 HA -0.11 -0.01 0.27 -0.75 4.56 3.96 1x32A18 TYR 47 HB2 -0.34 0.21 0.11 -0.04 3.06 3.01 1x32A18 TYR 47 HB3 -0.56 -0.03 0.06 -0.04 2.98 2.42 1x32A18 TYR 47 HD2 -0.36 -0.08 -0.13 -0.04 7.15 6.54 1x32A18 TYR 47 HE2 -0.09 0.05 -0.09 -0.04 6.85 6.67