============================================================================= 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 -2.411 4.272 3.905 -99.200 -91.000 TRP 25 1.040 -3.164 -2.506 -1.630 -99.200 -91.000 TRP6 25 1.020 -1.516 -0.855 -1.331 -99.200 -91.000 HIS 29 0.900 1.553 -9.883 -0.531 -99.200 -91.000 TRP 33 1.040 2.549 4.905 3.614 -99.200 -91.000 TRP6 33 1.020 0.868 6.292 4.519 -99.200 -91.000 TYR 38 0.840 -0.330 -5.781 -1.662 -99.200 -91.000 TYR 47 0.840 5.482 -9.730 1.933 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x32A12 GLY 1 HA2 0.03 -0.07 0.21 -0.51 4.01 3.67 1x32A12 GLY 1 HA3 0.02 -0.02 0.18 -0.51 4.01 3.68 1x32A12 SER 2 H 0.05 0.20 0.12 -0.55 8.46 8.28 1x32A12 SER 2 HA 0.02 0.14 0.86 -0.75 4.49 4.76 1x32A12 SER 2 HB2 0.03 0.10 -0.11 -0.04 3.95 3.93 1x32A12 SER 2 HB3 0.05 -0.01 0.07 -0.04 3.93 4.01 1x32A12 GLY 3 H 0.02 0.15 0.13 -0.55 8.43 8.19 1x32A12 GLY 3 HA2 0.05 -0.08 0.42 -0.51 4.01 3.89 1x32A12 GLY 3 HA3 0.09 0.29 0.80 -0.51 4.01 4.68 1x32A12 GLU 4 H 0.14 0.10 0.20 -0.55 8.60 8.50 1x32A12 GLU 4 HA 0.20 -0.01 0.33 -0.75 4.29 4.06 1x32A12 GLU 4 HB2 0.11 -0.06 0.09 -0.04 2.09 2.19 1x32A12 GLU 4 HB3 0.08 -0.00 -0.47 -0.04 1.99 1.56 1x32A12 GLU 4 HG2 0.04 0.14 -0.06 -0.04 2.34 2.42 1x32A12 GLU 4 HG3 0.05 -0.00 0.07 -0.04 2.34 2.42 1x32A12 VAL 5 H 0.01 -0.17 -0.75 -0.55 8.24 6.78 1x32A12 VAL 5 HA 0.00 0.20 0.48 -0.75 4.13 4.06 1x32A12 VAL 5 HB -0.04 -0.20 -0.08 -0.04 2.12 1.76 1x32A12 VAL 5 HG13 -0.02 0.04 -0.13 -0.04 0.97 0.81 1x32A12 VAL 5 HG23 0.00 0.00 -0.03 -0.04 0.95 0.89 1x32A12 ASN 6 H -0.09 -0.20 -0.18 -0.55 8.53 7.52 1x32A12 ASN 6 HA -0.22 -0.22 -0.20 -0.75 4.76 3.36 1x32A12 ASN 6 HB2 -0.07 0.04 0.38 -0.04 2.88 3.19 1x32A12 ASN 6 HB3 -0.13 0.06 0.04 -0.04 2.79 2.73 1x32A12 ASN 6 HD21 -0.07 0.40 -0.33 -0.04 7.03 6.99 1x32A12 ASN 6 HD22 0.09 -0.22 -0.28 -0.04 7.74 7.29 1x32A12 LYS 7 H -0.17 -0.09 -0.17 -0.55 8.42 7.44 1x32A12 LYS 7 HA -0.10 0.25 0.66 -0.75 4.32 4.38 1x32A12 LYS 7 HB2 -0.06 0.00 0.10 -0.04 1.87 1.87 1x32A12 LYS 7 HB3 -0.06 0.23 -0.22 -0.04 1.79 1.70 1x32A12 LYS 7 HG2 -0.06 0.04 -0.37 -0.04 1.46 1.04 1x32A12 LYS 7 HG3 -0.09 -0.08 -0.06 -0.04 1.46 1.19 1x32A12 LYS 7 HD2 -0.03 0.01 -0.00 -0.04 1.69 1.62 1x32A12 LYS 7 HD3 -0.05 -0.06 0.08 -0.04 1.68 1.60 1x32A12 LYS 7 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.92 1x32A12 LYS 7 HE3 -0.03 0.05 -0.06 -0.04 2.99 2.91 1x32A12 ILE 8 H -0.08 0.16 0.07 -0.55 8.25 7.85 1x32A12 ILE 8 HA -0.09 0.13 0.58 -0.75 4.18 4.04 1x32A12 ILE 8 HB -0.05 0.03 0.12 -0.04 1.89 1.94 1x32A12 ILE 8 HG12 -0.05 0.03 -0.00 -0.04 1.49 1.43 1x32A12 ILE 8 HG13 -0.02 0.02 0.01 -0.04 1.21 1.17 1x32A12 ILE 8 HG23 -0.04 -0.02 0.14 -0.04 0.93 0.98 1x32A12 ILE 8 HD13 -0.03 -0.00 -0.25 -0.04 0.88 0.56 1x32A12 ILE 9 H -0.17 0.40 0.31 -0.55 8.25 8.24 1x32A12 ILE 9 HA -0.24 0.20 0.66 -0.75 4.18 4.05 1x32A12 ILE 9 HB -0.32 -0.00 -0.46 -0.04 1.89 1.07 1x32A12 ILE 9 HG12 -0.68 -0.24 0.20 -0.04 1.49 0.73 1x32A12 ILE 9 HG13 -1.08 0.15 0.02 -0.04 1.21 0.26 1x32A12 ILE 9 HG23 -0.46 -0.03 -0.11 -0.04 0.93 0.29 1x32A12 ILE 9 HD13 -0.61 0.06 0.14 -0.04 0.88 0.43 1x32A12 GLY 10 H -0.66 0.23 0.09 -0.55 8.43 7.55 1x32A12 GLY 10 HA2 -0.18 0.26 0.91 -0.51 4.01 4.49 1x32A12 GLY 10 HA3 -0.08 0.07 0.20 -0.51 4.01 3.70 1x32A12 SER 11 H -0.13 0.29 0.02 -0.55 8.46 8.09 1x32A12 SER 11 HA -0.42 0.03 0.69 -0.75 4.49 4.03 1x32A12 SER 11 HB2 -0.13 0.12 0.20 -0.04 3.95 4.10 1x32A12 SER 11 HB3 -0.27 -0.16 -0.02 -0.04 3.93 3.45 1x32A12 ARG 12 H -0.25 0.16 -0.34 -0.55 8.46 7.47 1x32A12 ARG 12 HA 0.13 0.24 0.25 -0.75 4.34 4.21 1x32A12 ARG 12 HB2 0.11 0.13 -0.13 -0.04 1.90 1.97 1x32A12 ARG 12 HB3 0.30 -0.04 -0.01 -0.04 1.80 2.01 1x32A12 ARG 12 HG2 0.19 0.05 -0.24 -0.04 1.67 1.64 1x32A12 ARG 12 HG3 0.12 0.03 -0.04 -0.04 1.67 1.73 1x32A12 ARG 12 HD2 0.09 0.00 -0.03 -0.04 3.22 3.24 1x32A12 ARG 12 HD3 0.13 -0.03 -0.04 -0.04 3.22 3.24 1x32A12 THR 13 H 0.28 -0.10 -0.39 -0.55 8.28 7.52 1x32A12 THR 13 HA 0.49 0.32 0.95 -0.75 4.39 5.40 1x32A12 THR 13 HB 0.25 0.01 -0.43 -0.04 4.32 4.11 1x32A12 THR 13 HG23 0.12 0.05 -0.08 -0.04 1.22 1.27 1x32A12 ALA 14 H 0.15 0.46 0.30 -0.55 8.40 8.77 1x32A12 ALA 14 HA 0.07 0.23 0.80 -0.75 4.34 4.68 1x32A12 ALA 14 HB3 0.05 -0.03 0.03 -0.04 1.41 1.42 1x32A12 GLY 15 H 0.08 0.56 0.24 -0.55 8.43 8.76 1x32A12 GLY 15 HA2 0.05 0.00 0.21 -0.51 4.01 3.76 1x32A12 GLY 15 HA3 0.04 0.30 0.89 -0.51 4.01 4.73 1x32A12 GLU 16 H 0.04 0.16 -0.20 -0.55 8.60 8.05 1x32A12 GLU 16 HA 0.02 0.13 0.40 -0.75 4.29 4.09 1x32A12 GLU 16 HB2 0.02 0.05 0.08 -0.04 2.09 2.19 1x32A12 GLU 16 HB3 0.02 -0.08 0.07 -0.04 1.99 1.96 1x32A12 GLU 16 HG2 0.01 0.02 -0.22 -0.04 2.34 2.11 1x32A12 GLU 16 HG3 0.01 0.03 0.06 -0.04 2.34 2.40 1x32A12 GLY 17 H 0.04 -0.15 -0.26 -0.55 8.43 7.51 1x32A12 GLY 17 HA2 0.03 0.27 0.88 -0.51 4.01 4.68 1x32A12 GLY 17 HA3 0.04 0.05 0.36 -0.51 4.01 3.95 1x32A12 ALA 18 H 0.08 0.12 0.21 -0.55 8.40 8.27 1x32A12 ALA 18 HA 0.11 0.14 1.08 -0.75 4.34 4.91 1x32A12 ALA 18 HB3 0.20 0.03 0.10 -0.04 1.41 1.70 1x32A12 MET 19 H 0.14 0.07 0.16 -0.55 8.47 8.29 1x32A12 MET 19 HA 0.17 -0.16 0.57 -0.75 4.52 4.35 1x32A12 MET 19 HB2 0.08 0.03 -0.27 -0.04 2.15 1.95 1x32A12 MET 19 HB3 0.06 0.15 0.05 -0.04 2.03 2.25 1x32A12 MET 19 HG2 0.09 -0.16 -0.40 -0.04 2.63 2.12 1x32A12 MET 19 HG3 0.06 0.11 -0.12 -0.04 2.56 2.57 1x32A12 MET 19 HE3 0.04 0.02 0.03 -0.04 2.10 2.15 1x32A12 GLU 20 H 0.14 -0.04 -0.31 -0.55 8.60 7.85 1x32A12 GLU 20 HA -0.09 0.05 0.23 -0.75 4.29 3.73 1x32A12 GLU 20 HB2 0.08 -0.06 0.01 -0.04 2.09 2.08 1x32A12 GLU 20 HB3 -0.06 -0.14 0.11 -0.04 1.99 1.86 1x32A12 GLU 20 HG2 -0.01 0.26 0.05 -0.04 2.34 2.60 1x32A12 GLU 20 HG3 0.03 -0.12 -0.34 -0.04 2.34 1.87 1x32A12 TYR 21 H -0.28 0.06 0.33 -0.55 8.29 7.85 1x32A12 TYR 21 HA 0.02 -0.09 0.73 -0.75 4.56 4.47 1x32A12 TYR 21 HB2 -2.13 -0.04 0.15 -0.04 3.06 1.00 1x32A12 TYR 21 HB3 -1.80 -0.19 -0.23 -0.04 2.98 0.72 1x32A12 TYR 21 HD2 -0.47 0.03 -0.31 -0.04 7.15 6.37 1x32A12 TYR 21 HE2 0.12 0.04 -0.06 -0.04 6.85 6.92 1x32A12 LEU 22 H -0.55 -0.09 0.16 -0.55 8.37 7.34 1x32A12 LEU 22 HA -0.89 0.04 0.60 -0.75 4.35 3.35 1x32A12 LEU 22 HB2 -0.61 -0.10 -0.04 -0.04 1.64 0.85 1x32A12 LEU 22 HB3 -0.51 0.07 -0.21 -0.04 1.64 0.95 1x32A12 LEU 22 HG -0.38 -0.11 0.03 -0.04 1.64 1.13 1x32A12 LEU 22 HD13 -0.66 -0.01 0.04 -0.04 0.93 0.26 1x32A12 LEU 22 HD23 -0.26 0.04 -0.03 -0.04 0.89 0.60 1x32A12 ILE 23 H -0.74 0.24 0.24 -0.55 8.25 7.44 1x32A12 ILE 23 HA -0.67 0.05 0.43 -0.75 4.18 3.24 1x32A12 ILE 23 HB -0.31 -0.08 0.01 -0.04 1.89 1.47 1x32A12 ILE 23 HG12 0.03 -0.24 0.21 -0.04 1.49 1.45 1x32A12 ILE 23 HG13 -0.24 0.20 0.19 -0.04 1.21 1.32 1x32A12 ILE 23 HG23 -0.00 0.03 -0.03 -0.04 0.93 0.88 1x32A12 ILE 23 HD13 -0.16 0.02 -0.01 -0.04 0.88 0.70 1x32A12 GLU 24 H -0.74 -0.06 -0.64 -0.55 8.60 6.61 1x32A12 GLU 24 HA -0.28 0.03 0.28 -0.75 4.29 3.56 1x32A12 GLU 24 HB2 -0.41 -0.10 -0.02 -0.04 2.09 1.52 1x32A12 GLU 24 HB3 -0.40 0.05 -0.09 -0.04 1.99 1.50 1x32A12 GLU 24 HG2 -0.14 0.06 -0.03 -0.04 2.34 2.19 1x32A12 GLU 24 HG3 -0.18 0.02 0.01 -0.04 2.34 2.16 1x32A12 TRP 25 H -1.01 0.11 -0.71 -0.55 7.97 5.81 1x32A12 TRP 25 HA -0.05 0.08 0.39 -0.75 4.62 4.28 1x32A12 TRP 25 HB2 0.03 -0.33 0.15 -0.04 3.23 3.05 1x32A12 TRP 25 HB3 -0.24 0.20 0.14 -0.04 3.23 3.29 1x32A12 TRP 25 HD1 0.18 -0.23 -0.14 -0.04 7.22 6.99 1x32A12 TRP 25 HE1 0.12 -0.20 -0.01 -0.04 10.20 10.06 1x32A12 TRP 25 HE3 -0.28 0.23 -0.38 -0.04 7.59 7.11 1x32A12 TRP 25 HZ2 0.05 -0.03 -0.11 -0.04 7.44 7.31 1x32A12 TRP 25 HZ3 -0.16 -0.17 -0.38 -0.04 7.13 6.38 1x32A12 TRP 25 HH2 -0.05 -0.17 -0.30 -0.04 7.19 6.63 1x32A12 LYS 26 H 0.40 0.04 0.06 -0.55 8.42 8.36 1x32A12 LYS 26 HA 0.14 0.38 0.93 -0.75 4.32 5.02 1x32A12 LYS 26 HB2 0.06 0.04 0.18 -0.04 1.87 2.11 1x32A12 LYS 26 HB3 0.08 0.08 0.02 -0.04 1.79 1.94 1x32A12 LYS 26 HG2 0.14 -0.13 0.08 -0.04 1.46 1.51 1x32A12 LYS 26 HG3 0.06 0.04 0.06 -0.04 1.46 1.58 1x32A12 LYS 26 HD2 0.08 0.07 0.00 -0.04 1.69 1.81 1x32A12 LYS 26 HD3 0.17 -0.12 0.06 -0.04 1.68 1.75 1x32A12 LYS 26 HE2 0.16 -0.07 0.04 -0.04 2.99 3.08 1x32A12 LYS 26 HE3 0.08 0.03 0.02 -0.04 2.99 3.07 1x32A12 ASP 27 H 0.46 0.30 -0.37 -0.55 8.40 8.24 1x32A12 ASP 27 HA 0.23 -0.10 0.17 -0.75 4.63 4.18 1x32A12 ASP 27 HB2 0.02 -0.05 0.14 -0.04 2.71 2.78 1x32A12 ASP 27 HB3 0.09 0.17 0.05 -0.04 2.70 2.97 1x32A12 GLY 28 H 0.11 -0.11 -0.75 -0.55 8.43 7.13 1x32A12 GLY 28 HA2 -0.44 0.15 0.32 -0.51 4.01 3.52 1x32A12 GLY 28 HA3 -0.88 -0.07 0.21 -0.51 4.01 2.76 1x32A12 HIS 29 H -2.82 0.07 -0.32 -0.55 8.41 4.79 1x32A12 HIS 29 HA -0.51 0.24 0.82 -0.75 4.63 4.42 1x32A12 HIS 29 HB2 -0.63 -0.09 0.05 -0.04 3.26 2.54 1x32A12 HIS 29 HB3 -0.68 0.05 -0.02 -0.04 3.20 2.51 1x32A12 HIS 29 HD2 -0.43 0.12 -0.02 -0.04 6.97 6.59 1x32A12 HIS 29 HE1 0.03 -0.01 -0.06 -0.04 7.75 7.68 1x32A12 SER 30 H -0.19 0.26 -0.15 -0.55 8.46 7.83 1x32A12 SER 30 HA 0.01 0.09 0.28 -0.75 4.49 4.12 1x32A12 SER 30 HB2 -0.04 0.02 -0.08 -0.04 3.95 3.81 1x32A12 SER 30 HB3 -0.01 0.01 -0.21 -0.04 3.93 3.68 1x32A12 PRO 31 HA 0.77 -0.06 0.40 -0.51 4.44 5.04 1x32A12 PRO 31 HB2 0.25 0.17 0.24 -0.04 2.28 2.90 1x32A12 PRO 31 HB3 0.23 -0.28 0.28 -0.04 2.02 2.21 1x32A12 PRO 31 HG2 0.14 0.16 0.07 -0.04 2.03 2.35 1x32A12 PRO 31 HG3 0.14 -0.15 -0.07 -0.04 2.03 1.90 1x32A12 PRO 31 HD2 0.09 0.15 0.12 -0.04 3.68 4.00 1x32A12 PRO 31 HD3 0.22 0.04 0.07 -0.04 3.65 3.94 1x32A12 SER 32 H 0.69 0.05 0.24 -0.55 8.46 8.89 1x32A12 SER 32 HA 0.38 0.22 0.89 -0.75 4.49 5.21 1x32A12 SER 32 HB2 0.13 0.46 0.13 -0.04 3.95 4.63 1x32A12 SER 32 HB3 -0.03 -0.12 0.08 -0.04 3.93 3.83 1x32A12 TRP 33 H 0.44 0.15 0.12 -0.55 7.97 8.13 1x32A12 TRP 33 HA 0.52 0.17 1.14 -0.75 4.62 5.70 1x32A12 TRP 33 HB2 -0.02 0.06 0.07 -0.04 3.23 3.30 1x32A12 TRP 33 HB3 0.06 -0.04 0.20 -0.04 3.23 3.40 1x32A12 TRP 33 HD1 0.08 -0.16 -0.26 -0.04 7.22 6.84 1x32A12 TRP 33 HE1 0.05 -0.01 -1.02 -0.04 10.20 9.18 1x32A12 TRP 33 HE3 -1.28 0.02 -0.05 -0.04 7.59 6.24 1x32A12 TRP 33 HZ2 0.02 0.29 -0.04 -0.04 7.44 7.66 1x32A12 TRP 33 HZ3 -0.75 0.02 -0.06 -0.04 7.13 6.30 1x32A12 TRP 33 HH2 -0.04 0.01 -0.09 -0.04 7.19 7.03 1x32A12 VAL 34 H 0.35 0.31 -0.19 -0.55 8.24 8.16 1x32A12 VAL 34 HA 0.20 0.11 0.70 -0.75 4.13 4.39 1x32A12 VAL 34 HB 0.02 -0.14 -0.44 -0.04 2.12 1.52 1x32A12 VAL 34 HG13 -0.27 0.03 -0.72 -0.04 0.97 -0.03 1x32A12 VAL 34 HG23 -0.02 -0.08 -0.29 -0.04 0.95 0.53 1x32A12 PRO 35 HA 0.08 0.05 0.06 -0.51 4.44 4.12 1x32A12 PRO 35 HB2 0.05 0.14 0.02 -0.04 2.28 2.44 1x32A12 PRO 35 HB3 0.06 0.19 0.08 -0.04 2.02 2.30 1x32A12 PRO 35 HG2 0.06 0.26 0.26 -0.04 2.03 2.56 1x32A12 PRO 35 HG3 0.08 -0.03 0.16 -0.04 2.03 2.20 1x32A12 PRO 35 HD2 0.07 0.05 0.25 -0.04 3.68 4.02 1x32A12 PRO 35 HD3 0.13 0.09 0.44 -0.04 3.65 4.26 1x32A12 SER 36 H 0.13 -0.22 -0.81 -0.55 8.46 7.01 1x32A12 SER 36 HA 0.19 0.08 0.33 -0.75 4.49 4.33 1x32A12 SER 36 HB2 0.05 0.01 0.04 -0.04 3.95 4.01 1x32A12 SER 36 HB3 0.05 0.27 0.20 -0.04 3.93 4.40 1x32A12 SER 37 H -0.10 -0.19 -0.27 -0.55 8.46 7.36 1x32A12 SER 37 HA -0.80 0.29 0.93 -0.75 4.49 4.16 1x32A12 SER 37 HB2 -0.13 0.13 -0.18 -0.04 3.95 3.73 1x32A12 SER 37 HB3 -0.21 -0.09 0.11 -0.04 3.93 3.69 1x32A12 TYR 38 H -0.21 0.09 -0.16 -0.55 8.29 7.46 1x32A12 TYR 38 HA -0.42 -0.04 0.25 -0.75 4.56 3.59 1x32A12 TYR 38 HB2 -0.16 0.01 0.00 -0.04 3.06 2.87 1x32A12 TYR 38 HB3 -0.50 0.28 0.15 -0.04 2.98 2.86 1x32A12 TYR 38 HD2 -0.68 0.00 -0.17 -0.04 7.15 6.26 1x32A12 TYR 38 HE2 -0.38 0.00 -0.11 -0.04 6.85 6.32 1x32A12 ILE 39 H 0.09 0.18 -0.12 -0.55 8.25 7.85 1x32A12 ILE 39 HA 0.21 0.28 0.59 -0.75 4.18 4.51 1x32A12 ILE 39 HB 0.06 0.06 -0.04 -0.04 1.89 1.93 1x32A12 ILE 39 HG12 0.13 0.09 -0.08 -0.04 1.49 1.58 1x32A12 ILE 39 HG13 0.10 -0.01 -0.02 -0.04 1.21 1.24 1x32A12 ILE 39 HG23 0.06 -0.06 -0.78 -0.04 0.93 0.11 1x32A12 ILE 39 HD13 0.08 -0.03 -0.29 -0.04 0.88 0.60 1x32A12 ALA 40 H 0.14 0.15 -0.06 -0.55 8.40 8.08 1x32A12 ALA 40 HA 0.12 0.04 0.38 -0.75 4.34 4.13 1x32A12 ALA 40 HB3 0.12 0.04 0.15 -0.04 1.41 1.67 1x32A12 ALA 41 H 0.07 0.21 0.31 -0.55 8.40 8.44 1x32A12 ALA 41 HA 0.03 0.02 0.38 -0.75 4.34 4.02 1x32A12 ALA 41 HB3 0.05 0.03 0.00 -0.04 1.41 1.45 1x32A12 ASP 42 H 0.02 0.20 -0.04 -0.55 8.40 8.04 1x32A12 ASP 42 HA 0.01 -0.02 0.43 -0.75 4.63 4.29 1x32A12 ASP 42 HB2 -0.00 0.25 0.44 -0.04 2.71 3.36 1x32A12 ASP 42 HB3 -0.01 -0.05 -0.08 -0.04 2.70 2.52 1x32A12 VAL 43 H 0.02 0.12 0.18 -0.55 8.24 8.01 1x32A12 VAL 43 HA -0.03 0.23 0.66 -0.75 4.13 4.24 1x32A12 VAL 43 HB 0.00 -0.14 0.03 -0.04 2.12 1.97 1x32A12 VAL 43 HG13 -0.09 0.10 0.21 -0.04 0.97 1.15 1x32A12 VAL 43 HG23 -0.08 0.02 -0.23 -0.04 0.95 0.61 1x32A12 VAL 44 H 0.00 0.41 0.13 -0.55 8.24 8.23 1x32A12 VAL 44 HA 0.04 0.20 0.82 -0.75 4.13 4.44 1x32A12 VAL 44 HB 0.02 0.12 0.12 -0.04 2.12 2.34 1x32A12 VAL 44 HG13 0.01 0.04 -0.13 -0.04 0.97 0.85 1x32A12 VAL 44 HG23 0.01 0.00 0.10 -0.04 0.95 1.01 1x32A12 SER 45 H 0.05 0.14 0.16 -0.55 8.46 8.27 1x32A12 SER 45 HA 0.04 -0.26 0.31 -0.75 4.49 3.82 1x32A12 SER 45 HB2 0.04 0.02 -0.04 -0.04 3.95 3.92 1x32A12 SER 45 HB3 0.02 0.27 -0.17 -0.04 3.93 4.02 1x32A12 GLU 46 H 0.03 0.01 -0.81 -0.55 8.60 7.29 1x32A12 GLU 46 HA 0.04 -0.17 0.37 -0.75 4.29 3.78 1x32A12 GLU 46 HB2 0.03 0.15 -0.59 -0.04 2.09 1.64 1x32A12 GLU 46 HB3 0.04 0.05 -0.09 -0.04 1.99 1.95 1x32A12 GLU 46 HG2 0.11 -0.10 0.05 -0.04 2.34 2.35 1x32A12 GLU 46 HG3 0.04 0.06 0.17 -0.04 2.34 2.56 1x32A12 TYR 47 H 0.29 0.04 0.06 -0.55 8.29 8.12 1x32A12 TYR 47 HA -0.00 0.02 0.30 -0.75 4.56 4.12 1x32A12 TYR 47 HB2 0.08 0.21 0.13 -0.04 3.06 3.44 1x32A12 TYR 47 HB3 -0.06 -0.03 0.07 -0.04 2.98 2.91 1x32A12 TYR 47 HD2 -0.25 -0.04 -0.07 -0.04 7.15 6.74 1x32A12 TYR 47 HE2 -0.16 0.02 -0.07 -0.04 6.85 6.61