============================================================================= 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 -3.018 4.048 -2.854 -99.200 -91.000 TRP 25 1.040 -3.443 -2.399 -1.858 -99.200 -91.000 TRP6 25 1.020 -1.641 -0.916 -1.530 -99.200 -91.000 HIS 29 0.900 1.879 -9.672 -1.043 -99.200 -91.000 TRP 33 1.040 1.370 5.542 3.399 -99.200 -91.000 TRP6 33 1.020 -0.433 7.072 3.373 -99.200 -91.000 TYR 38 0.840 -0.641 -5.442 -1.105 -99.200 -91.000 TYR 47 0.840 5.742 -9.615 1.940 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x32A14 GLY 1 HA2 0.03 -0.02 0.12 -0.51 4.01 3.63 1x32A14 GLY 1 HA3 0.04 -0.17 0.17 -0.51 4.01 3.53 1x32A14 SER 2 H 0.07 -0.07 0.04 -0.55 8.46 7.95 1x32A14 SER 2 HA 0.05 0.27 0.97 -0.75 4.49 5.03 1x32A14 SER 2 HB2 0.06 0.04 -0.05 -0.04 3.95 3.97 1x32A14 SER 2 HB3 0.09 -0.11 0.11 -0.04 3.93 3.98 1x32A14 GLY 3 H 0.12 -0.01 0.07 -0.55 8.43 8.06 1x32A14 GLY 3 HA2 0.09 0.30 0.84 -0.51 4.01 4.73 1x32A14 GLY 3 HA3 0.17 -0.08 0.40 -0.51 4.01 3.98 1x32A14 GLU 4 H 0.26 0.02 0.12 -0.55 8.60 8.45 1x32A14 GLU 4 HA 0.26 -0.20 0.28 -0.75 4.29 3.88 1x32A14 GLU 4 HB2 0.13 -0.10 0.02 -0.04 2.09 2.10 1x32A14 GLU 4 HB3 0.11 0.03 -0.57 -0.04 1.99 1.52 1x32A14 GLU 4 HG2 0.06 0.17 -0.03 -0.04 2.34 2.51 1x32A14 GLU 4 HG3 0.07 -0.01 0.08 -0.04 2.34 2.43 1x32A14 VAL 5 H 0.06 -0.10 -0.51 -0.55 8.24 7.14 1x32A14 VAL 5 HA 0.03 0.27 0.69 -0.75 4.13 4.36 1x32A14 VAL 5 HB 0.00 -0.07 -0.16 -0.04 2.12 1.84 1x32A14 VAL 5 HG13 0.00 0.02 -0.03 -0.04 0.97 0.93 1x32A14 VAL 5 HG23 0.03 0.06 -0.19 -0.04 0.95 0.80 1x32A14 ASN 6 H -0.02 -0.27 -0.28 -0.55 8.53 7.42 1x32A14 ASN 6 HA -0.19 0.06 0.17 -0.75 4.76 4.04 1x32A14 ASN 6 HB2 -0.03 -0.26 -0.16 -0.04 2.88 2.38 1x32A14 ASN 6 HB3 -0.04 0.27 0.03 -0.04 2.79 3.01 1x32A14 ASN 6 HD21 -0.03 -0.12 -0.07 -0.04 7.03 6.76 1x32A14 ASN 6 HD22 -0.08 0.09 -0.07 -0.04 7.74 7.64 1x32A14 LYS 7 H -0.19 0.37 0.05 -0.55 8.42 8.10 1x32A14 LYS 7 HA -0.08 0.23 0.75 -0.75 4.32 4.46 1x32A14 LYS 7 HB2 -0.05 -0.07 0.14 -0.04 1.87 1.85 1x32A14 LYS 7 HB3 -0.05 0.08 -0.29 -0.04 1.79 1.49 1x32A14 LYS 7 HG2 -0.09 -0.07 -0.09 -0.04 1.46 1.17 1x32A14 LYS 7 HG3 -0.07 0.11 -0.00 -0.04 1.46 1.46 1x32A14 LYS 7 HD2 -0.02 -0.01 -0.09 -0.04 1.69 1.53 1x32A14 LYS 7 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1x32A14 LYS 7 HE2 0.00 0.04 0.00 -0.04 2.99 2.99 1x32A14 LYS 7 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98 1x32A14 ILE 8 H -0.07 0.13 0.11 -0.55 8.25 7.87 1x32A14 ILE 8 HA -0.10 0.06 0.51 -0.75 4.18 3.90 1x32A14 ILE 8 HB -0.04 0.00 0.16 -0.04 1.89 1.97 1x32A14 ILE 8 HG12 -0.04 0.02 0.04 -0.04 1.49 1.46 1x32A14 ILE 8 HG13 -0.02 0.01 -0.01 -0.04 1.21 1.15 1x32A14 ILE 8 HG23 -0.02 -0.01 0.02 -0.04 0.93 0.88 1x32A14 ILE 8 HD13 -0.03 -0.01 -0.14 -0.04 0.88 0.65 1x32A14 ILE 9 H -0.18 0.22 0.24 -0.55 8.25 7.98 1x32A14 ILE 9 HA -0.19 0.14 0.90 -0.75 4.18 4.28 1x32A14 ILE 9 HB -1.25 -0.17 -0.18 -0.04 1.89 0.25 1x32A14 ILE 9 HG12 -0.35 -0.03 -0.07 -0.04 1.49 1.00 1x32A14 ILE 9 HG13 -1.72 -0.03 -0.08 -0.04 1.21 -0.67 1x32A14 ILE 9 HG23 -0.64 0.00 -0.45 -0.04 0.93 -0.20 1x32A14 ILE 9 HD13 -0.31 0.11 0.15 -0.04 0.88 0.78 1x32A14 GLY 10 H -0.01 0.18 0.05 -0.55 8.43 8.10 1x32A14 GLY 10 HA2 0.03 0.20 0.87 -0.51 4.01 4.60 1x32A14 GLY 10 HA3 0.07 0.08 0.29 -0.51 4.01 3.93 1x32A14 SER 11 H -0.09 0.26 -0.01 -0.55 8.46 8.07 1x32A14 SER 11 HA -1.04 0.13 0.16 -0.75 4.49 2.99 1x32A14 SER 11 HB2 -2.20 -0.30 0.12 -0.04 3.95 1.53 1x32A14 SER 11 HB3 -1.00 0.09 0.11 -0.04 3.93 3.09 1x32A14 ARG 12 H -0.77 0.42 -0.17 -0.55 8.46 7.38 1x32A14 ARG 12 HA -0.02 0.13 0.35 -0.75 4.34 4.05 1x32A14 ARG 12 HB2 0.07 0.07 -0.27 -0.04 1.90 1.72 1x32A14 ARG 12 HB3 0.36 -0.00 -0.03 -0.04 1.80 2.08 1x32A14 ARG 12 HG2 0.17 0.06 -0.30 -0.04 1.67 1.56 1x32A14 ARG 12 HG3 0.07 0.01 -0.07 -0.04 1.67 1.64 1x32A14 ARG 12 HD2 0.07 0.01 -0.07 -0.04 3.22 3.19 1x32A14 ARG 12 HD3 0.08 -0.02 -0.07 -0.04 3.22 3.17 1x32A14 THR 13 H 0.09 -0.02 -0.22 -0.55 8.28 7.58 1x32A14 THR 13 HA 0.55 0.32 0.97 -0.75 4.39 5.48 1x32A14 THR 13 HB 0.17 -0.00 -0.56 -0.04 4.32 3.89 1x32A14 THR 13 HG23 0.33 0.05 -0.12 -0.04 1.22 1.43 1x32A14 ALA 14 H 0.09 0.31 0.39 -0.55 8.40 8.64 1x32A14 ALA 14 HA 0.06 0.24 0.86 -0.75 4.34 4.75 1x32A14 ALA 14 HB3 0.04 -0.02 0.04 -0.04 1.41 1.44 1x32A14 GLY 15 H 0.04 0.78 0.19 -0.55 8.43 8.89 1x32A14 GLY 15 HA2 0.01 0.02 0.18 -0.51 4.01 3.70 1x32A14 GLY 15 HA3 0.01 0.29 0.83 -0.51 4.01 4.63 1x32A14 GLU 16 H 0.02 0.19 -0.36 -0.55 8.60 7.90 1x32A14 GLU 16 HA 0.01 0.11 0.35 -0.75 4.29 4.01 1x32A14 GLU 16 HB2 0.01 0.05 0.08 -0.04 2.09 2.19 1x32A14 GLU 16 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 1x32A14 GLU 16 HG2 0.02 -0.16 -0.01 -0.04 2.34 2.15 1x32A14 GLU 16 HG3 0.01 0.06 -0.28 -0.04 2.34 2.08 1x32A14 GLY 17 H 0.02 -0.13 -0.53 -0.55 8.43 7.24 1x32A14 GLY 17 HA2 0.01 0.33 0.35 -0.51 4.01 4.19 1x32A14 GLY 17 HA3 0.01 -0.12 0.19 -0.51 4.01 3.58 1x32A14 ALA 18 H 0.03 0.15 0.10 -0.55 8.40 8.13 1x32A14 ALA 18 HA 0.02 0.29 0.79 -0.75 4.34 4.69 1x32A14 ALA 18 HB3 0.08 0.00 0.02 -0.04 1.41 1.47 1x32A14 MET 19 H -0.01 0.15 -0.42 -0.55 8.47 7.65 1x32A14 MET 19 HA 0.06 -0.19 0.59 -0.75 4.52 4.22 1x32A14 MET 19 HB2 -0.00 0.02 -0.54 -0.04 2.15 1.58 1x32A14 MET 19 HB3 -0.05 0.14 0.07 -0.04 2.03 2.15 1x32A14 MET 19 HG2 0.04 -0.21 -0.19 -0.04 2.63 2.23 1x32A14 MET 19 HG3 0.00 0.13 -0.25 -0.04 2.56 2.40 1x32A14 MET 19 HE3 -0.06 0.03 0.04 -0.04 2.10 2.07 1x32A14 GLU 20 H -0.15 0.18 -0.09 -0.55 8.60 7.99 1x32A14 GLU 20 HA -0.58 0.17 0.53 -0.75 4.29 3.65 1x32A14 GLU 20 HB2 -0.26 0.14 0.32 -0.04 2.09 2.26 1x32A14 GLU 20 HB3 -1.15 -0.08 0.26 -0.04 1.99 0.99 1x32A14 GLU 20 HG2 -0.34 0.43 -0.07 -0.04 2.34 2.33 1x32A14 GLU 20 HG3 -0.18 -0.20 -0.19 -0.04 2.34 1.73 1x32A14 TYR 21 H -1.17 0.11 0.16 -0.55 8.29 6.85 1x32A14 TYR 21 HA -1.80 0.29 0.71 -0.75 4.56 3.00 1x32A14 TYR 21 HB2 -0.42 -0.08 -0.10 -0.04 3.06 2.43 1x32A14 TYR 21 HB3 -0.66 0.17 -0.59 -0.04 2.98 1.86 1x32A14 TYR 21 HD2 -0.71 -0.05 -0.48 -0.04 7.15 5.86 1x32A14 TYR 21 HE2 -0.74 0.09 -0.07 -0.04 6.85 6.08 1x32A14 LEU 22 H 0.16 0.24 -0.02 -0.55 8.37 8.21 1x32A14 LEU 22 HA 0.71 0.41 0.87 -0.75 4.35 5.58 1x32A14 LEU 22 HB2 0.35 0.01 -0.10 -0.04 1.64 1.87 1x32A14 LEU 22 HB3 0.47 -0.16 -0.44 -0.04 1.64 1.47 1x32A14 LEU 22 HG 0.74 -0.02 -0.03 -0.04 1.64 2.28 1x32A14 LEU 22 HD13 0.25 0.02 0.05 -0.04 0.93 1.21 1x32A14 LEU 22 HD23 0.32 0.01 0.00 -0.04 0.89 1.18 1x32A14 ILE 23 H -0.57 0.18 -0.20 -0.55 8.25 7.11 1x32A14 ILE 23 HA 0.12 -0.22 0.29 -0.75 4.18 3.63 1x32A14 ILE 23 HB 0.08 0.22 0.54 -0.04 1.89 2.68 1x32A14 ILE 23 HG12 -0.10 -0.02 0.02 -0.04 1.49 1.36 1x32A14 ILE 23 HG13 -0.00 -0.46 0.02 -0.04 1.21 0.73 1x32A14 ILE 23 HG23 -0.11 -0.03 -0.26 -0.04 0.93 0.49 1x32A14 ILE 23 HD13 0.03 0.07 -0.01 -0.04 0.88 0.92 1x32A14 GLU 24 H -1.46 0.10 0.04 -0.55 8.60 6.74 1x32A14 GLU 24 HA -0.35 0.03 0.42 -0.75 4.29 3.63 1x32A14 GLU 24 HB2 -0.73 0.31 0.03 -0.04 2.09 1.66 1x32A14 GLU 24 HB3 -1.16 -0.05 -0.01 -0.04 1.99 0.73 1x32A14 GLU 24 HG2 -0.29 -0.01 0.04 -0.04 2.34 2.05 1x32A14 GLU 24 HG3 -0.30 0.10 0.07 -0.04 2.34 2.16 1x32A14 TRP 25 H 0.08 -0.08 0.11 -0.55 7.97 7.54 1x32A14 TRP 25 HA 0.01 0.29 0.54 -0.75 4.62 4.71 1x32A14 TRP 25 HB2 0.11 0.03 0.11 -0.04 3.23 3.44 1x32A14 TRP 25 HB3 -0.06 0.23 0.05 -0.04 3.23 3.41 1x32A14 TRP 25 HD1 0.17 -0.12 -0.03 -0.04 7.22 7.20 1x32A14 TRP 25 HE1 0.15 -0.10 0.05 -0.04 10.20 10.26 1x32A14 TRP 25 HE3 -0.21 0.23 -0.68 -0.04 7.59 6.89 1x32A14 TRP 25 HZ2 0.09 -0.35 0.27 -0.04 7.44 7.41 1x32A14 TRP 25 HZ3 -0.20 -0.37 -0.17 -0.04 7.13 6.35 1x32A14 TRP 25 HH2 -0.05 0.32 0.32 -0.04 7.19 7.74 1x32A14 LYS 26 H 0.15 0.02 0.03 -0.55 8.42 8.07 1x32A14 LYS 26 HA 0.11 0.08 0.25 -0.75 4.32 4.00 1x32A14 LYS 26 HB2 0.12 0.20 -0.17 -0.04 1.87 1.99 1x32A14 LYS 26 HB3 0.07 0.06 0.17 -0.04 1.79 2.06 1x32A14 LYS 26 HG2 0.05 0.05 -0.07 -0.04 1.46 1.45 1x32A14 LYS 26 HG3 0.05 0.02 -0.02 -0.04 1.46 1.47 1x32A14 LYS 26 HD2 0.07 -0.17 -0.19 -0.04 1.69 1.37 1x32A14 LYS 26 HD3 0.12 0.07 -0.46 -0.04 1.68 1.37 1x32A14 LYS 26 HE2 0.04 0.04 -0.08 -0.04 2.99 2.95 1x32A14 LYS 26 HE3 0.02 0.02 -0.07 -0.04 2.99 2.92 1x32A14 ASP 27 H 0.47 -0.34 -0.62 -0.55 8.40 7.35 1x32A14 ASP 27 HA 0.23 -0.24 0.25 -0.75 4.63 4.11 1x32A14 ASP 27 HB2 0.11 -0.06 -0.04 -0.04 2.71 2.68 1x32A14 ASP 27 HB3 0.05 0.32 -0.01 -0.04 2.70 3.01 1x32A14 GLY 28 H -0.39 -0.11 -0.08 -0.55 8.43 7.31 1x32A14 GLY 28 HA2 -0.35 0.31 0.90 -0.51 4.01 4.36 1x32A14 GLY 28 HA3 -0.47 0.02 0.26 -0.51 4.01 3.30 1x32A14 HIS 29 H -3.41 0.06 -0.08 -0.55 8.41 4.44 1x32A14 HIS 29 HA -0.36 0.21 0.80 -0.75 4.63 4.53 1x32A14 HIS 29 HB2 -0.29 0.03 0.16 -0.04 3.26 3.13 1x32A14 HIS 29 HB3 0.08 0.04 0.04 -0.04 3.20 3.31 1x32A14 HIS 29 HD2 -0.14 0.04 0.01 -0.04 6.97 6.84 1x32A14 HIS 29 HE1 0.04 -0.00 -0.04 -0.04 7.75 7.71 1x32A14 SER 30 H -0.18 0.19 -0.09 -0.55 8.46 7.83 1x32A14 SER 30 HA -0.02 0.04 0.33 -0.75 4.49 4.09 1x32A14 SER 30 HB2 0.00 0.08 -0.08 -0.04 3.95 3.91 1x32A14 SER 30 HB3 0.03 0.05 0.01 -0.04 3.93 3.97 1x32A14 PRO 31 HA 0.56 -0.12 0.32 -0.51 4.44 4.68 1x32A14 PRO 31 HB2 0.23 0.16 0.04 -0.04 2.28 2.67 1x32A14 PRO 31 HB3 0.34 -0.28 0.12 -0.04 2.02 2.15 1x32A14 PRO 31 HG2 0.12 0.02 0.06 -0.04 2.03 2.19 1x32A14 PRO 31 HG3 0.16 0.07 -0.32 -0.04 2.03 1.90 1x32A14 PRO 31 HD2 0.05 0.18 0.12 -0.04 3.68 3.99 1x32A14 PRO 31 HD3 0.15 0.02 0.03 -0.04 3.65 3.81 1x32A14 SER 32 H 0.72 0.03 0.22 -0.55 8.46 8.88 1x32A14 SER 32 HA 0.27 0.15 0.94 -0.75 4.49 5.11 1x32A14 SER 32 HB2 0.13 0.58 -0.18 -0.04 3.95 4.44 1x32A14 SER 32 HB3 0.04 -0.14 0.05 -0.04 3.93 3.84 1x32A14 TRP 33 H 0.42 0.21 0.03 -0.55 7.97 8.09 1x32A14 TRP 33 HA 0.29 0.25 0.19 -0.75 4.62 4.59 1x32A14 TRP 33 HB2 0.13 -0.05 -0.00 -0.04 3.23 3.27 1x32A14 TRP 33 HB3 0.09 0.01 0.17 -0.04 3.23 3.46 1x32A14 TRP 33 HD1 0.05 -0.19 -0.32 -0.04 7.22 6.71 1x32A14 TRP 33 HE1 0.01 0.09 -0.56 -0.04 10.20 9.71 1x32A14 TRP 33 HE3 0.10 -0.12 0.06 -0.04 7.59 7.59 1x32A14 TRP 33 HZ2 0.01 0.18 0.11 -0.04 7.44 7.70 1x32A14 TRP 33 HZ3 0.06 -0.08 0.09 -0.04 7.13 7.16 1x32A14 TRP 33 HH2 0.03 -0.07 0.02 -0.04 7.19 7.13 1x32A14 VAL 34 H 0.24 0.46 0.02 -0.55 8.24 8.42 1x32A14 VAL 34 HA 0.16 0.14 0.54 -0.75 4.13 4.23 1x32A14 VAL 34 HB -0.04 -0.01 -0.24 -0.04 2.12 1.80 1x32A14 VAL 34 HG13 0.02 0.05 -0.23 -0.04 0.97 0.77 1x32A14 VAL 34 HG23 0.10 0.13 -0.71 -0.04 0.95 0.43 1x32A14 PRO 35 HA -0.05 0.01 0.60 -0.51 4.44 4.50 1x32A14 PRO 35 HB2 -0.01 0.18 0.12 -0.04 2.28 2.53 1x32A14 PRO 35 HB3 -0.00 -0.10 0.14 -0.04 2.02 2.01 1x32A14 PRO 35 HG2 -0.01 -0.04 0.10 -0.04 2.03 2.05 1x32A14 PRO 35 HG3 0.00 0.41 -0.07 -0.04 2.03 2.34 1x32A14 PRO 35 HD2 -0.03 -0.00 -0.01 -0.04 3.68 3.60 1x32A14 PRO 35 HD3 0.02 0.08 0.14 -0.04 3.65 3.84 1x32A14 SER 36 H -0.01 0.16 0.08 -0.55 8.46 8.15 1x32A14 SER 36 HA 0.15 -0.00 0.32 -0.75 4.49 4.20 1x32A14 SER 36 HB2 -0.01 -0.03 -0.03 -0.04 3.95 3.84 1x32A14 SER 36 HB3 0.03 0.27 -0.13 -0.04 3.93 4.06 1x32A14 SER 37 H 0.07 -0.12 -1.02 -0.55 8.46 6.84 1x32A14 SER 37 HA -1.08 0.07 0.45 -0.75 4.49 3.18 1x32A14 SER 37 HB2 -0.12 -0.01 0.00 -0.04 3.95 3.77 1x32A14 SER 37 HB3 -0.16 -0.08 0.13 -0.04 3.93 3.78 1x32A14 TYR 38 H -0.16 0.16 -0.12 -0.55 8.29 7.61 1x32A14 TYR 38 HA -0.26 -0.03 0.34 -0.75 4.56 3.86 1x32A14 TYR 38 HB2 -0.12 0.05 0.16 -0.04 3.06 3.11 1x32A14 TYR 38 HB3 -0.32 0.17 0.14 -0.04 2.98 2.92 1x32A14 TYR 38 HD2 -0.35 0.02 -0.17 -0.04 7.15 6.61 1x32A14 TYR 38 HE2 -0.58 0.02 -0.06 -0.04 6.85 6.19 1x32A14 ILE 39 H -0.05 0.14 -0.15 -0.55 8.25 7.64 1x32A14 ILE 39 HA -0.39 0.19 0.57 -0.75 4.18 3.80 1x32A14 ILE 39 HB -0.05 0.07 -0.59 -0.04 1.89 1.27 1x32A14 ILE 39 HG12 -0.02 0.30 -0.19 -0.04 1.49 1.54 1x32A14 ILE 39 HG13 -0.05 -0.21 0.12 -0.04 1.21 1.03 1x32A14 ILE 39 HG23 -0.03 -0.07 -0.23 -0.04 0.93 0.56 1x32A14 ILE 39 HD13 -0.18 -0.02 -0.20 -0.04 0.88 0.43 1x32A14 ALA 40 H -0.17 0.25 -0.07 -0.55 8.40 7.86 1x32A14 ALA 40 HA -0.03 0.11 0.83 -0.75 4.34 4.49 1x32A14 ALA 40 HB3 -0.01 0.03 0.06 -0.04 1.41 1.46 1x32A14 ALA 41 H -0.06 0.05 -0.02 -0.55 8.40 7.83 1x32A14 ALA 41 HA -0.05 0.20 0.66 -0.75 4.34 4.40 1x32A14 ALA 41 HB3 -0.08 0.01 -0.11 -0.04 1.41 1.20 1x32A14 ASP 42 H -0.03 -0.05 0.06 -0.55 8.40 7.83 1x32A14 ASP 42 HA -0.01 0.24 0.79 -0.75 4.63 4.90 1x32A14 ASP 42 HB2 -0.01 -0.12 0.08 -0.04 2.71 2.62 1x32A14 ASP 42 HB3 -0.00 0.07 0.02 -0.04 2.70 2.74 1x32A14 VAL 43 H -0.01 0.11 0.05 -0.55 8.24 7.84 1x32A14 VAL 43 HA 0.01 -0.05 0.41 -0.75 4.13 3.73 1x32A14 VAL 43 HB 0.01 0.13 0.04 -0.04 2.12 2.26 1x32A14 VAL 43 HG13 0.01 -0.03 0.12 -0.04 0.97 1.04 1x32A14 VAL 43 HG23 0.00 0.04 -0.30 -0.04 0.95 0.65 1x32A14 VAL 44 H -0.01 0.20 0.14 -0.55 8.24 8.02 1x32A14 VAL 44 HA 0.01 0.27 1.00 -0.75 4.13 4.66 1x32A14 VAL 44 HB 0.01 0.06 0.06 -0.04 2.12 2.20 1x32A14 VAL 44 HG13 0.02 -0.01 0.08 -0.04 0.97 1.02 1x32A14 VAL 44 HG23 0.01 -0.02 -0.14 -0.04 0.95 0.75 1x32A14 SER 45 H 0.01 0.18 0.18 -0.55 8.46 8.29 1x32A14 SER 45 HA 0.00 0.08 0.39 -0.75 4.49 4.21 1x32A14 SER 45 HB2 0.01 0.04 0.13 -0.04 3.95 4.09 1x32A14 SER 45 HB3 0.01 -0.01 0.09 -0.04 3.93 3.98 1x32A14 GLU 46 H 0.02 0.12 -0.74 -0.55 8.60 7.45 1x32A14 GLU 46 HA 0.04 -0.11 0.27 -0.75 4.29 3.73 1x32A14 GLU 46 HB2 0.05 0.33 0.05 -0.04 2.09 2.49 1x32A14 GLU 46 HB3 0.06 -0.02 -0.20 -0.04 1.99 1.78 1x32A14 GLU 46 HG2 0.15 -0.07 -0.15 -0.04 2.34 2.23 1x32A14 GLU 46 HG3 0.17 -0.08 0.08 -0.04 2.34 2.47 1x32A14 TYR 47 H 0.20 0.09 -0.03 -0.55 8.29 8.01 1x32A14 TYR 47 HA -0.10 0.03 0.24 -0.75 4.56 3.99 1x32A14 TYR 47 HB2 -0.26 0.32 0.22 -0.04 3.06 3.30 1x32A14 TYR 47 HB3 -0.81 -0.01 0.08 -0.04 2.98 2.20 1x32A14 TYR 47 HD2 -0.35 0.00 0.05 -0.04 7.15 6.81 1x32A14 TYR 47 HE2 -0.10 -0.00 -0.02 -0.04 6.85 6.68