============================================================================= 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 -2.944 4.464 3.594 -99.200 -91.000 TRP 25 1.040 -3.231 -2.406 -1.688 -99.200 -91.000 TRP6 25 1.020 -1.439 -0.929 -1.318 -99.200 -91.000 HIS 29 0.900 2.526 -9.064 2.437 -99.200 -91.000 TRP 33 1.040 2.126 4.754 3.487 -99.200 -91.000 TRP6 33 1.020 0.400 6.189 4.217 -99.200 -91.000 TYR 38 0.840 -0.324 -5.691 -1.826 -99.200 -91.000 TYR 47 0.840 5.759 -10.169 1.370 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x32A13 GLY 1 HA2 0.02 -0.05 0.12 -0.51 4.01 3.60 1x32A13 GLY 1 HA3 0.02 0.00 0.21 -0.51 4.01 3.73 1x32A13 SER 2 H 0.03 0.08 0.11 -0.55 8.46 8.14 1x32A13 SER 2 HA 0.06 0.24 0.97 -0.75 4.49 5.00 1x32A13 SER 2 HB2 0.03 0.06 -0.05 -0.04 3.95 3.95 1x32A13 SER 2 HB3 0.04 -0.07 0.10 -0.04 3.93 3.96 1x32A13 GLY 3 H 0.05 0.20 0.19 -0.55 8.43 8.33 1x32A13 GLY 3 HA2 0.06 0.06 0.36 -0.51 4.01 3.98 1x32A13 GLY 3 HA3 0.13 0.10 0.52 -0.51 4.01 4.25 1x32A13 GLU 4 H 0.21 0.15 0.23 -0.55 8.60 8.64 1x32A13 GLU 4 HA 0.25 -0.15 0.38 -0.75 4.29 4.02 1x32A13 GLU 4 HB2 0.13 0.01 0.25 -0.04 2.09 2.44 1x32A13 GLU 4 HB3 0.16 0.00 0.09 -0.04 1.99 2.20 1x32A13 GLU 4 HG2 0.04 0.05 -0.06 -0.04 2.34 2.33 1x32A13 GLU 4 HG3 0.07 -0.07 -0.71 -0.04 2.34 1.59 1x32A13 VAL 5 H 0.02 -0.06 -0.68 -0.55 8.24 6.97 1x32A13 VAL 5 HA 0.01 0.23 0.47 -0.75 4.13 4.10 1x32A13 VAL 5 HB -0.03 -0.12 -0.14 -0.04 2.12 1.79 1x32A13 VAL 5 HG13 -0.01 0.03 -0.04 -0.04 0.97 0.91 1x32A13 VAL 5 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.83 1x32A13 ASN 6 H -0.04 -0.19 -0.31 -0.55 8.53 7.45 1x32A13 ASN 6 HA -0.12 -0.40 0.42 -0.75 4.76 3.91 1x32A13 ASN 6 HB2 0.01 -0.11 -0.05 -0.04 2.88 2.69 1x32A13 ASN 6 HB3 -0.01 0.26 0.12 -0.04 2.79 3.11 1x32A13 ASN 6 HD21 -0.01 -0.45 0.04 -0.04 7.03 6.57 1x32A13 ASN 6 HD22 -0.03 0.18 -0.03 -0.04 7.74 7.82 1x32A13 LYS 7 H -0.14 -0.06 -0.12 -0.55 8.42 7.55 1x32A13 LYS 7 HA -0.07 0.23 0.63 -0.75 4.32 4.36 1x32A13 LYS 7 HB2 -0.05 -0.02 0.12 -0.04 1.87 1.88 1x32A13 LYS 7 HB3 -0.05 0.25 -0.33 -0.04 1.79 1.62 1x32A13 LYS 7 HG2 -0.09 -0.24 -0.31 -0.04 1.46 0.78 1x32A13 LYS 7 HG3 -0.09 0.13 -0.14 -0.04 1.46 1.32 1x32A13 LYS 7 HD2 -0.04 0.04 -0.02 -0.04 1.69 1.63 1x32A13 LYS 7 HD3 -0.03 0.07 -0.11 -0.04 1.68 1.56 1x32A13 LYS 7 HE2 -0.04 -0.16 -0.12 -0.04 2.99 2.63 1x32A13 LYS 7 HE3 -0.05 0.09 -0.06 -0.04 2.99 2.93 1x32A13 ILE 8 H -0.07 0.19 0.07 -0.55 8.25 7.89 1x32A13 ILE 8 HA -0.10 0.17 0.81 -0.75 4.18 4.30 1x32A13 ILE 8 HB -0.05 0.01 0.07 -0.04 1.89 1.87 1x32A13 ILE 8 HG12 -0.06 0.03 0.02 -0.04 1.49 1.45 1x32A13 ILE 8 HG13 -0.04 0.01 -0.01 -0.04 1.21 1.12 1x32A13 ILE 8 HG23 -0.04 -0.01 0.11 -0.04 0.93 0.95 1x32A13 ILE 8 HD13 -0.05 0.01 -0.28 -0.04 0.88 0.51 1x32A13 ILE 9 H -0.18 0.32 0.17 -0.55 8.25 8.01 1x32A13 ILE 9 HA -0.16 0.17 0.66 -0.75 4.18 4.10 1x32A13 ILE 9 HB -0.29 -0.15 -0.65 -0.04 1.89 0.76 1x32A13 ILE 9 HG12 -0.19 0.20 0.12 -0.04 1.49 1.58 1x32A13 ILE 9 HG13 -0.37 -0.13 -0.08 -0.04 1.21 0.59 1x32A13 ILE 9 HG23 -0.62 -0.02 -0.37 -0.04 0.93 -0.12 1x32A13 ILE 9 HD13 -0.71 0.05 0.10 -0.04 0.88 0.28 1x32A13 GLY 10 H -0.22 0.12 0.15 -0.55 8.43 7.92 1x32A13 GLY 10 HA2 -0.12 0.24 0.78 -0.51 4.01 4.40 1x32A13 GLY 10 HA3 -0.02 0.05 0.28 -0.51 4.01 3.81 1x32A13 SER 11 H -0.09 0.25 0.02 -0.55 8.46 8.09 1x32A13 SER 11 HA -0.43 0.02 0.39 -0.75 4.49 3.71 1x32A13 SER 11 HB2 -0.15 0.05 0.20 -0.04 3.95 4.00 1x32A13 SER 11 HB3 -0.34 -0.10 0.13 -0.04 3.93 3.59 1x32A13 ARG 12 H -0.11 0.22 -0.30 -0.55 8.46 7.72 1x32A13 ARG 12 HA 0.14 0.20 0.37 -0.75 4.34 4.30 1x32A13 ARG 12 HB2 0.12 0.02 -0.29 -0.04 1.90 1.72 1x32A13 ARG 12 HB3 0.30 -0.00 0.03 -0.04 1.80 2.09 1x32A13 ARG 12 HG2 0.10 0.04 -0.01 -0.04 1.67 1.76 1x32A13 ARG 12 HG3 0.11 -0.02 -0.05 -0.04 1.67 1.67 1x32A13 ARG 12 HD2 0.17 -0.02 -0.19 -0.04 3.22 3.14 1x32A13 ARG 12 HD3 0.17 -0.01 -0.62 -0.04 3.22 2.71 1x32A13 THR 13 H 0.26 -0.01 -0.24 -0.55 8.28 7.73 1x32A13 THR 13 HA 0.43 0.32 0.99 -0.75 4.39 5.37 1x32A13 THR 13 HB 0.26 0.00 -0.55 -0.04 4.32 3.99 1x32A13 THR 13 HG23 0.16 0.05 -0.06 -0.04 1.22 1.33 1x32A13 ALA 14 H 0.15 0.35 0.46 -0.55 8.40 8.80 1x32A13 ALA 14 HA 0.06 0.21 0.82 -0.75 4.34 4.68 1x32A13 ALA 14 HB3 0.05 -0.02 0.06 -0.04 1.41 1.46 1x32A13 GLY 15 H 0.08 0.59 0.28 -0.55 8.43 8.83 1x32A13 GLY 15 HA2 0.05 -0.00 0.18 -0.51 4.01 3.73 1x32A13 GLY 15 HA3 0.04 0.31 0.89 -0.51 4.01 4.73 1x32A13 GLU 16 H 0.04 0.16 -0.20 -0.55 8.60 8.06 1x32A13 GLU 16 HA 0.03 0.11 0.36 -0.75 4.29 4.04 1x32A13 GLU 16 HB2 0.02 0.02 0.09 -0.04 2.09 2.18 1x32A13 GLU 16 HB3 0.03 -0.03 0.08 -0.04 1.99 2.03 1x32A13 GLU 16 HG2 0.02 0.06 -0.10 -0.04 2.34 2.28 1x32A13 GLU 16 HG3 0.02 0.00 0.10 -0.04 2.34 2.41 1x32A13 GLY 17 H 0.05 -0.24 -0.43 -0.55 8.43 7.26 1x32A13 GLY 17 HA2 0.04 0.28 0.24 -0.51 4.01 4.06 1x32A13 GLY 17 HA3 0.04 0.18 -0.51 -0.51 4.01 3.21 1x32A13 ALA 18 H 0.08 0.11 0.08 -0.55 8.40 8.12 1x32A13 ALA 18 HA 0.10 0.32 0.85 -0.75 4.34 4.86 1x32A13 ALA 18 HB3 0.17 0.03 0.15 -0.04 1.41 1.72 1x32A13 MET 19 H 0.14 0.15 0.08 -0.55 8.47 8.29 1x32A13 MET 19 HA 0.19 -0.20 0.64 -0.75 4.52 4.40 1x32A13 MET 19 HB2 0.08 -0.00 -0.49 -0.04 2.15 1.70 1x32A13 MET 19 HB3 0.07 0.14 0.01 -0.04 2.03 2.21 1x32A13 MET 19 HG2 0.09 0.03 -0.01 -0.04 2.63 2.70 1x32A13 MET 19 HG3 0.09 -0.15 -0.33 -0.04 2.56 2.13 1x32A13 MET 19 HE3 0.05 0.08 -0.05 -0.04 2.10 2.14 1x32A13 GLU 20 H 0.14 0.08 -0.19 -0.55 8.60 8.08 1x32A13 GLU 20 HA -0.10 0.10 0.14 -0.75 4.29 3.69 1x32A13 GLU 20 HB2 0.06 0.02 0.05 -0.04 2.09 2.19 1x32A13 GLU 20 HB3 -0.13 0.01 0.22 -0.04 1.99 2.05 1x32A13 GLU 20 HG2 -0.02 0.30 0.04 -0.04 2.34 2.61 1x32A13 GLU 20 HG3 0.03 -0.18 -0.58 -0.04 2.34 1.57 1x32A13 TYR 21 H -0.37 0.23 0.20 -0.55 8.29 7.80 1x32A13 TYR 21 HA -0.75 -0.06 1.00 -0.75 4.56 4.00 1x32A13 TYR 21 HB2 -3.71 0.07 -0.17 -0.04 3.06 -0.79 1x32A13 TYR 21 HB3 -1.18 0.10 -0.03 -0.04 2.98 1.83 1x32A13 TYR 21 HD2 -0.36 0.02 -0.23 -0.04 7.15 6.54 1x32A13 TYR 21 HE2 0.14 0.02 -0.02 -0.04 6.85 6.96 1x32A13 LEU 22 H -1.06 0.42 0.28 -0.55 8.37 7.46 1x32A13 LEU 22 HA -0.20 0.29 1.12 -0.75 4.35 4.80 1x32A13 LEU 22 HB2 -2.66 0.05 0.08 -0.04 1.64 -0.94 1x32A13 LEU 22 HB3 -0.81 -0.06 -0.03 -0.04 1.64 0.70 1x32A13 LEU 22 HG -0.14 -0.38 0.19 -0.04 1.64 1.27 1x32A13 LEU 22 HD13 0.40 0.06 0.08 -0.04 0.93 1.43 1x32A13 LEU 22 HD23 -0.04 0.04 0.04 -0.04 0.89 0.89 1x32A13 ILE 23 H -0.27 0.05 0.18 -0.55 8.25 7.66 1x32A13 ILE 23 HA -0.36 -0.08 0.31 -0.75 4.18 3.29 1x32A13 ILE 23 HB -0.20 -0.20 0.26 -0.04 1.89 1.70 1x32A13 ILE 23 HG12 -0.22 -0.09 -0.25 -0.04 1.49 0.89 1x32A13 ILE 23 HG13 -0.40 0.04 -0.48 -0.04 1.21 0.33 1x32A13 ILE 23 HG23 -0.09 0.06 0.05 -0.04 0.93 0.91 1x32A13 ILE 23 HD13 -0.38 0.12 -0.23 -0.04 0.88 0.35 1x32A13 GLU 24 H -0.29 -0.02 0.20 -0.55 8.60 7.93 1x32A13 GLU 24 HA -0.19 0.05 0.37 -0.75 4.29 3.77 1x32A13 GLU 24 HB2 -0.46 -0.01 -0.27 -0.04 2.09 1.31 1x32A13 GLU 24 HB3 -0.52 0.16 0.18 -0.04 1.99 1.76 1x32A13 GLU 24 HG2 -0.18 -0.01 0.10 -0.04 2.34 2.21 1x32A13 GLU 24 HG3 -0.22 0.01 0.06 -0.04 2.34 2.15 1x32A13 TRP 25 H -0.09 -0.26 -0.57 -0.55 7.97 6.50 1x32A13 TRP 25 HA 0.04 0.25 0.47 -0.75 4.62 4.62 1x32A13 TRP 25 HB2 0.20 -0.03 0.01 -0.04 3.23 3.37 1x32A13 TRP 25 HB3 -0.10 0.21 -0.24 -0.04 3.23 3.06 1x32A13 TRP 25 HD1 0.18 -0.20 -0.41 -0.04 7.22 6.75 1x32A13 TRP 25 HE1 0.10 -0.24 0.04 -0.04 10.20 10.06 1x32A13 TRP 25 HE3 -0.30 -0.09 -0.52 -0.04 7.59 6.64 1x32A13 TRP 25 HZ2 0.04 0.10 0.09 -0.04 7.44 7.62 1x32A13 TRP 25 HZ3 -0.19 -0.14 -0.09 -0.04 7.13 6.67 1x32A13 TRP 25 HH2 -0.08 -0.29 -0.15 -0.04 7.19 6.63 1x32A13 LYS 26 H 0.17 -0.01 -0.05 -0.55 8.42 7.97 1x32A13 LYS 26 HA 0.14 0.03 0.29 -0.75 4.32 4.02 1x32A13 LYS 26 HB2 0.08 0.10 0.06 -0.04 1.87 2.06 1x32A13 LYS 26 HB3 0.08 -0.01 0.03 -0.04 1.79 1.85 1x32A13 LYS 26 HG2 0.15 -0.12 -0.45 -0.04 1.46 1.00 1x32A13 LYS 26 HG3 0.12 0.12 -0.11 -0.04 1.46 1.55 1x32A13 LYS 26 HD2 0.06 -0.02 -0.06 -0.04 1.69 1.63 1x32A13 LYS 26 HD3 0.07 0.02 -0.08 -0.04 1.68 1.65 1x32A13 LYS 26 HE2 0.05 0.04 -0.02 -0.04 2.99 3.03 1x32A13 LYS 26 HE3 0.05 -0.00 -0.01 -0.04 2.99 2.98 1x32A13 ASP 27 H 0.31 -0.18 -0.07 -0.55 8.40 7.91 1x32A13 ASP 27 HA 0.07 -0.14 0.26 -0.75 4.63 4.06 1x32A13 ASP 27 HB2 -0.01 0.05 0.15 -0.04 2.71 2.85 1x32A13 ASP 27 HB3 0.04 -0.04 0.06 -0.04 2.70 2.73 1x32A13 GLY 28 H -0.15 0.00 -0.16 -0.55 8.43 7.58 1x32A13 GLY 28 HA2 -0.16 0.22 0.78 -0.51 4.01 4.35 1x32A13 GLY 28 HA3 -0.47 0.01 0.26 -0.51 4.01 3.31 1x32A13 HIS 29 H -2.55 0.08 -0.14 -0.55 8.41 5.25 1x32A13 HIS 29 HA -0.37 0.20 0.76 -0.75 4.63 4.47 1x32A13 HIS 29 HB2 -0.22 0.08 -0.09 -0.04 3.26 3.00 1x32A13 HIS 29 HB3 -0.34 -0.04 0.12 -0.04 3.20 2.90 1x32A13 HIS 29 HD2 0.01 0.04 0.02 -0.04 6.97 6.99 1x32A13 HIS 29 HE1 -0.78 -0.06 -0.06 -0.04 7.75 6.81 1x32A13 SER 30 H -0.35 0.20 -0.15 -0.55 8.46 7.61 1x32A13 SER 30 HA -0.17 0.05 0.28 -0.75 4.49 3.89 1x32A13 SER 30 HB2 -0.42 0.00 -0.07 -0.04 3.95 3.42 1x32A13 SER 30 HB3 -0.42 0.04 -0.12 -0.04 3.93 3.39 1x32A13 PRO 31 HA 0.41 -0.11 0.40 -0.51 4.44 4.63 1x32A13 PRO 31 HB2 0.17 0.21 0.06 -0.04 2.28 2.68 1x32A13 PRO 31 HB3 0.27 -0.37 0.23 -0.04 2.02 2.11 1x32A13 PRO 31 HG2 0.07 0.13 -0.07 -0.04 2.03 2.11 1x32A13 PRO 31 HG3 0.13 -0.07 -0.18 -0.04 2.03 1.87 1x32A13 PRO 31 HD2 -0.03 0.14 0.09 -0.04 3.68 3.84 1x32A13 PRO 31 HD3 0.04 0.00 -0.00 -0.04 3.65 3.65 1x32A13 SER 32 H 0.32 0.02 0.25 -0.55 8.46 8.50 1x32A13 SER 32 HA 0.24 0.22 0.88 -0.75 4.49 5.08 1x32A13 SER 32 HB2 0.05 0.44 0.10 -0.04 3.95 4.50 1x32A13 SER 32 HB3 0.04 -0.12 0.14 -0.04 3.93 3.95 1x32A13 TRP 33 H 0.36 0.07 0.05 -0.55 7.97 7.90 1x32A13 TRP 33 HA 0.53 0.26 0.75 -0.75 4.62 5.41 1x32A13 TRP 33 HB2 0.05 0.08 -0.01 -0.04 3.23 3.31 1x32A13 TRP 33 HB3 0.07 -0.07 0.20 -0.04 3.23 3.38 1x32A13 TRP 33 HD1 0.09 -0.22 -0.23 -0.04 7.22 6.81 1x32A13 TRP 33 HE1 0.04 -0.12 -0.77 -0.04 10.20 9.31 1x32A13 TRP 33 HE3 -1.07 0.05 -0.03 -0.04 7.59 6.49 1x32A13 TRP 33 HZ2 -0.02 0.27 -0.00 -0.04 7.44 7.65 1x32A13 TRP 33 HZ3 -1.13 0.00 -0.04 -0.04 7.13 5.92 1x32A13 TRP 33 HH2 -0.13 -0.01 -0.06 -0.04 7.19 6.94 1x32A13 VAL 34 H 0.48 0.36 -0.17 -0.55 8.24 8.36 1x32A13 VAL 34 HA 0.24 0.07 0.66 -0.75 4.13 4.34 1x32A13 VAL 34 HB -0.02 -0.07 -0.45 -0.04 2.12 1.54 1x32A13 VAL 34 HG13 -0.03 0.01 -0.41 -0.04 0.97 0.49 1x32A13 VAL 34 HG23 0.13 0.05 -0.13 -0.04 0.95 0.96 1x32A13 PRO 35 HA 0.08 0.07 0.23 -0.51 4.44 4.31 1x32A13 PRO 35 HB2 0.05 0.19 0.26 -0.04 2.28 2.74 1x32A13 PRO 35 HB3 0.05 0.12 0.01 -0.04 2.02 2.16 1x32A13 PRO 35 HG2 0.06 0.25 0.07 -0.04 2.03 2.37 1x32A13 PRO 35 HG3 0.08 -0.14 0.04 -0.04 2.03 1.97 1x32A13 PRO 35 HD2 0.08 0.32 0.28 -0.04 3.68 4.32 1x32A13 PRO 35 HD3 0.14 -0.12 0.39 -0.04 3.65 4.02 1x32A13 SER 36 H 0.25 0.30 0.33 -0.55 8.46 8.79 1x32A13 SER 36 HA 0.24 0.07 0.29 -0.75 4.49 4.34 1x32A13 SER 36 HB2 0.03 -0.06 -0.06 -0.04 3.95 3.81 1x32A13 SER 36 HB3 0.05 0.26 -0.14 -0.04 3.93 4.06 1x32A13 SER 37 H 0.16 -0.05 -0.78 -0.55 8.46 7.24 1x32A13 SER 37 HA -1.10 0.18 0.45 -0.75 4.49 3.27 1x32A13 SER 37 HB2 -0.14 0.40 -0.27 -0.04 3.95 3.90 1x32A13 SER 37 HB3 -0.20 -0.21 -0.34 -0.04 3.93 3.14 1x32A13 TYR 38 H -0.27 0.11 -0.22 -0.55 8.29 7.37 1x32A13 TYR 38 HA -0.36 -0.10 0.32 -0.75 4.56 3.67 1x32A13 TYR 38 HB2 -0.08 0.13 0.15 -0.04 3.06 3.23 1x32A13 TYR 38 HB3 -0.53 0.05 0.14 -0.04 2.98 2.59 1x32A13 TYR 38 HD2 -0.84 -0.03 -0.11 -0.04 7.15 6.13 1x32A13 TYR 38 HE2 -0.36 0.08 -0.08 -0.04 6.85 6.45 1x32A13 ILE 39 H 0.05 0.12 -0.20 -0.55 8.25 7.66 1x32A13 ILE 39 HA 0.05 0.22 0.54 -0.75 4.18 4.24 1x32A13 ILE 39 HB 0.15 0.15 -0.26 -0.04 1.89 1.89 1x32A13 ILE 39 HG12 0.08 0.05 -0.20 -0.04 1.49 1.38 1x32A13 ILE 39 HG13 0.10 0.12 -0.12 -0.04 1.21 1.27 1x32A13 ILE 39 HG23 0.05 -0.09 -0.41 -0.04 0.93 0.44 1x32A13 ILE 39 HD13 0.07 -0.06 0.17 -0.04 0.88 1.01 1x32A13 ALA 40 H 0.06 0.25 -0.02 -0.55 8.40 8.14 1x32A13 ALA 40 HA 0.10 0.03 0.49 -0.75 4.34 4.21 1x32A13 ALA 40 HB3 0.05 0.03 0.15 -0.04 1.41 1.60 1x32A13 ALA 41 H 0.07 0.08 0.50 -0.55 8.40 8.51 1x32A13 ALA 41 HA 0.03 0.14 0.48 -0.75 4.34 4.23 1x32A13 ALA 41 HB3 0.04 0.03 -0.11 -0.04 1.41 1.33 1x32A13 ASP 42 H 0.07 0.23 0.31 -0.55 8.40 8.47 1x32A13 ASP 42 HA 0.08 -0.07 0.34 -0.75 4.63 4.23 1x32A13 ASP 42 HB2 0.03 -0.01 -0.17 -0.04 2.71 2.52 1x32A13 ASP 42 HB3 0.02 0.31 0.42 -0.04 2.70 3.41 1x32A13 VAL 43 H 0.05 0.02 -0.01 -0.55 8.24 7.75 1x32A13 VAL 43 HA 0.03 0.27 0.87 -0.75 4.13 4.55 1x32A13 VAL 43 HB 0.03 0.07 -0.18 -0.04 2.12 2.00 1x32A13 VAL 43 HG13 0.04 -0.02 -0.11 -0.04 0.97 0.83 1x32A13 VAL 43 HG23 0.02 0.02 0.09 -0.04 0.95 1.03 1x32A13 VAL 44 H 0.06 -0.04 0.07 -0.55 8.24 7.77 1x32A13 VAL 44 HA 0.03 0.18 0.69 -0.75 4.13 4.27 1x32A13 VAL 44 HB 0.05 -0.05 -0.03 -0.04 2.12 2.05 1x32A13 VAL 44 HG13 0.02 -0.01 0.12 -0.04 0.97 1.06 1x32A13 VAL 44 HG23 0.03 0.02 -0.27 -0.04 0.95 0.69 1x32A13 SER 45 H 0.03 0.21 0.15 -0.55 8.46 8.30 1x32A13 SER 45 HA 0.04 -0.01 0.73 -0.75 4.49 4.49 1x32A13 SER 45 HB2 0.03 0.14 0.23 -0.04 3.95 4.31 1x32A13 SER 45 HB3 0.04 -0.01 0.08 -0.04 3.93 4.00 1x32A13 GLU 46 H 0.03 0.14 -0.60 -0.55 8.60 7.63 1x32A13 GLU 46 HA -0.01 -0.10 0.31 -0.75 4.29 3.74 1x32A13 GLU 46 HB2 0.00 0.22 -0.52 -0.04 2.09 1.75 1x32A13 GLU 46 HB3 0.00 -0.03 -0.15 -0.04 1.99 1.77 1x32A13 GLU 46 HG2 0.03 -0.05 -0.03 -0.04 2.34 2.25 1x32A13 GLU 46 HG3 -0.01 0.08 0.10 -0.04 2.34 2.48 1x32A13 TYR 47 H 0.15 0.15 -0.03 -0.55 8.29 8.01 1x32A13 TYR 47 HA -0.08 0.21 0.66 -0.75 4.56 4.59 1x32A13 TYR 47 HB2 -0.12 0.02 0.14 -0.04 3.06 3.06 1x32A13 TYR 47 HB3 -0.19 0.03 0.15 -0.04 2.98 2.93 1x32A13 TYR 47 HD2 -0.54 -0.01 0.02 -0.04 7.15 6.58 1x32A13 TYR 47 HE2 -0.18 0.00 -0.00 -0.04 6.85 6.63