============================================================================= 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 -3.381 4.260 -2.214 -99.200 -91.000 TRP 25 1.040 -2.710 -2.890 -1.389 -99.200 -91.000 TRP6 25 1.020 -1.271 -1.037 -1.169 -99.200 -91.000 HIS 29 0.900 1.666 -8.794 -1.993 -99.200 -91.000 TRP 33 1.040 1.641 5.110 3.766 -99.200 -91.000 TRP6 33 1.020 -0.473 6.140 3.611 -99.200 -91.000 TYR 38 0.840 2.700 -5.809 3.570 -99.200 -91.000 TYR 47 0.840 5.823 -10.538 1.801 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x32A15 GLY 1 HA2 0.02 0.00 0.11 -0.51 4.01 3.63 1x32A15 GLY 1 HA3 0.03 -0.16 0.17 -0.51 4.01 3.54 1x32A15 SER 2 H 0.01 -0.04 0.05 -0.55 8.46 7.94 1x32A15 SER 2 HA 0.02 0.25 0.85 -0.75 4.49 4.87 1x32A15 SER 2 HB2 -0.00 -0.19 0.12 -0.04 3.95 3.84 1x32A15 SER 2 HB3 0.01 0.11 0.01 -0.04 3.93 4.02 1x32A15 GLY 3 H 0.00 -0.04 0.05 -0.55 8.43 7.90 1x32A15 GLY 3 HA2 0.03 -0.23 0.39 -0.51 4.01 3.69 1x32A15 GLY 3 HA3 0.09 0.32 0.65 -0.51 4.01 4.57 1x32A15 GLU 4 H 0.09 -0.12 0.24 -0.55 8.60 8.27 1x32A15 GLU 4 HA 0.07 -0.23 0.39 -0.75 4.29 3.76 1x32A15 GLU 4 HB2 0.11 -0.05 0.09 -0.04 2.09 2.19 1x32A15 GLU 4 HB3 0.06 0.21 -0.29 -0.04 1.99 1.93 1x32A15 GLU 4 HG2 0.03 -0.05 0.07 -0.04 2.34 2.35 1x32A15 GLU 4 HG3 0.04 0.06 0.05 -0.04 2.34 2.45 1x32A15 VAL 5 H -0.08 -0.36 -0.02 -0.55 8.24 7.23 1x32A15 VAL 5 HA -0.03 0.36 0.83 -0.75 4.13 4.53 1x32A15 VAL 5 HB -0.08 -0.13 -0.12 -0.04 2.12 1.75 1x32A15 VAL 5 HG13 -0.04 0.04 -0.06 -0.04 0.97 0.88 1x32A15 VAL 5 HG23 -0.02 -0.00 -0.37 -0.04 0.95 0.51 1x32A15 ASN 6 H -0.17 -0.43 0.02 -0.55 8.53 7.41 1x32A15 ASN 6 HA -0.21 0.17 0.04 -0.75 4.76 4.00 1x32A15 ASN 6 HB2 -0.08 -0.26 -0.19 -0.04 2.88 2.31 1x32A15 ASN 6 HB3 -0.06 0.27 0.09 -0.04 2.79 3.05 1x32A15 ASN 6 HD21 -0.11 -0.46 -0.11 -0.04 7.03 6.31 1x32A15 ASN 6 HD22 -0.06 0.15 -0.08 -0.04 7.74 7.70 1x32A15 LYS 7 H -0.20 0.22 0.01 -0.55 8.42 7.90 1x32A15 LYS 7 HA -0.08 0.26 0.88 -0.75 4.32 4.62 1x32A15 LYS 7 HB2 -0.07 0.00 0.13 -0.04 1.87 1.89 1x32A15 LYS 7 HB3 -0.06 0.14 -0.07 -0.04 1.79 1.76 1x32A15 LYS 7 HG2 -0.08 0.01 -0.43 -0.04 1.46 0.92 1x32A15 LYS 7 HG3 -0.14 -0.05 -0.03 -0.04 1.46 1.20 1x32A15 LYS 7 HD2 -0.05 0.09 -0.03 -0.04 1.69 1.67 1x32A15 LYS 7 HD3 -0.06 -0.11 -0.04 -0.04 1.68 1.43 1x32A15 LYS 7 HE2 -0.09 0.06 0.05 -0.04 2.99 2.96 1x32A15 LYS 7 HE3 -0.06 0.03 0.11 -0.04 2.99 3.03 1x32A15 ILE 8 H -0.10 0.15 0.10 -0.55 8.25 7.85 1x32A15 ILE 8 HA -0.08 0.18 0.92 -0.75 4.18 4.45 1x32A15 ILE 8 HB -0.04 0.07 -0.06 -0.04 1.89 1.82 1x32A15 ILE 8 HG12 -0.01 0.00 -0.03 -0.04 1.49 1.41 1x32A15 ILE 8 HG13 -0.01 -0.03 -0.24 -0.04 1.21 0.89 1x32A15 ILE 8 HG23 -0.03 -0.02 0.09 -0.04 0.93 0.93 1x32A15 ILE 8 HD13 -0.01 -0.00 0.03 -0.04 0.88 0.86 1x32A15 ILE 9 H -0.11 0.29 0.17 -0.55 8.25 8.06 1x32A15 ILE 9 HA -0.02 0.18 0.75 -0.75 4.18 4.33 1x32A15 ILE 9 HB -0.30 0.01 -0.23 -0.04 1.89 1.34 1x32A15 ILE 9 HG12 -0.41 -0.21 0.04 -0.04 1.49 0.87 1x32A15 ILE 9 HG13 0.01 0.06 -0.14 -0.04 1.21 1.10 1x32A15 ILE 9 HG23 -1.35 -0.02 -0.07 -0.04 0.93 -0.55 1x32A15 ILE 9 HD13 0.22 0.04 0.10 -0.04 0.88 1.20 1x32A15 GLY 10 H 0.20 0.19 0.12 -0.55 8.43 8.39 1x32A15 GLY 10 HA2 0.14 0.17 0.88 -0.51 4.01 4.69 1x32A15 GLY 10 HA3 0.17 0.07 0.28 -0.51 4.01 4.02 1x32A15 SER 11 H -0.20 0.23 0.03 -0.55 8.46 7.98 1x32A15 SER 11 HA -0.81 0.22 0.08 -0.75 4.49 3.22 1x32A15 SER 11 HB2 -1.97 -0.23 -0.18 -0.04 3.95 1.52 1x32A15 SER 11 HB3 -2.01 0.06 -0.00 -0.04 3.93 1.93 1x32A15 ARG 12 H -0.62 0.55 0.06 -0.55 8.46 7.91 1x32A15 ARG 12 HA -0.08 0.12 0.38 -0.75 4.34 4.01 1x32A15 ARG 12 HB2 0.22 -0.00 -0.05 -0.04 1.90 2.02 1x32A15 ARG 12 HB3 0.11 0.02 -0.08 -0.04 1.80 1.81 1x32A15 ARG 12 HG2 -0.03 0.11 0.03 -0.04 1.67 1.73 1x32A15 ARG 12 HG3 -0.02 -0.13 -0.80 -0.04 1.67 0.67 1x32A15 ARG 12 HD2 0.08 -0.03 -0.13 -0.04 3.22 3.10 1x32A15 ARG 12 HD3 0.05 0.01 -0.07 -0.04 3.22 3.16 1x32A15 THR 13 H 0.00 -0.00 -0.21 -0.55 8.28 7.52 1x32A15 THR 13 HA 0.60 0.32 0.96 -0.75 4.39 5.52 1x32A15 THR 13 HB 0.10 -0.14 -0.83 -0.04 4.32 3.40 1x32A15 THR 13 HG23 0.35 0.05 -0.11 -0.04 1.22 1.47 1x32A15 ALA 14 H 0.06 0.30 0.31 -0.55 8.40 8.53 1x32A15 ALA 14 HA 0.06 0.23 0.85 -0.75 4.34 4.73 1x32A15 ALA 14 HB3 0.05 -0.02 0.06 -0.04 1.41 1.46 1x32A15 GLY 15 H 0.03 0.59 0.27 -0.55 8.43 8.77 1x32A15 GLY 15 HA2 0.00 0.01 0.20 -0.51 4.01 3.72 1x32A15 GLY 15 HA3 0.01 0.29 0.88 -0.51 4.01 4.68 1x32A15 GLU 16 H 0.02 0.15 -0.17 -0.55 8.60 8.05 1x32A15 GLU 16 HA 0.01 0.11 0.37 -0.75 4.29 4.02 1x32A15 GLU 16 HB2 0.01 0.01 0.09 -0.04 2.09 2.16 1x32A15 GLU 16 HB3 0.01 -0.03 0.09 -0.04 1.99 2.03 1x32A15 GLU 16 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 1x32A15 GLU 16 HG3 0.01 0.07 -0.12 -0.04 2.34 2.25 1x32A15 GLY 17 H 0.01 -0.21 -0.44 -0.55 8.43 7.25 1x32A15 GLY 17 HA2 -0.00 0.26 0.10 -0.51 4.01 3.87 1x32A15 GLY 17 HA3 0.00 0.09 -0.58 -0.51 4.01 3.01 1x32A15 ALA 18 H 0.02 0.13 0.08 -0.55 8.40 8.09 1x32A15 ALA 18 HA -0.01 0.29 0.96 -0.75 4.34 4.83 1x32A15 ALA 18 HB3 0.04 0.02 0.13 -0.04 1.41 1.56 1x32A15 MET 19 H -0.04 0.06 0.03 -0.55 8.47 7.99 1x32A15 MET 19 HA -0.00 -0.22 0.55 -0.75 4.52 4.10 1x32A15 MET 19 HB2 -0.01 0.01 -0.62 -0.04 2.15 1.49 1x32A15 MET 19 HB3 -0.04 0.15 0.00 -0.04 2.03 2.10 1x32A15 MET 19 HG2 -0.02 0.03 0.00 -0.04 2.63 2.60 1x32A15 MET 19 HG3 0.01 -0.14 -0.36 -0.04 2.56 2.03 1x32A15 MET 19 HE3 0.00 0.08 -0.06 -0.04 2.10 2.08 1x32A15 GLU 20 H -0.21 -0.09 -0.51 -0.55 8.60 7.25 1x32A15 GLU 20 HA -0.45 0.27 0.15 -0.75 4.29 3.51 1x32A15 GLU 20 HB2 -0.02 0.02 0.19 -0.04 2.09 2.23 1x32A15 GLU 20 HB3 -0.55 -0.08 0.03 -0.04 1.99 1.35 1x32A15 GLU 20 HG2 -0.25 0.29 0.06 -0.04 2.34 2.40 1x32A15 GLU 20 HG3 -0.10 -0.07 -0.12 -0.04 2.34 2.00 1x32A15 TYR 21 H -0.06 0.24 -0.00 -0.55 8.29 7.92 1x32A15 TYR 21 HA -1.80 0.21 0.76 -0.75 4.56 2.97 1x32A15 TYR 21 HB2 -0.55 0.02 0.04 -0.04 3.06 2.53 1x32A15 TYR 21 HB3 -1.10 0.34 -0.45 -0.04 2.98 1.74 1x32A15 TYR 21 HD2 -0.48 -0.12 -0.67 -0.04 7.15 5.83 1x32A15 TYR 21 HE2 -0.37 0.12 -0.15 -0.04 6.85 6.40 1x32A15 LEU 22 H -0.65 0.30 0.08 -0.55 8.37 7.56 1x32A15 LEU 22 HA -0.24 -0.01 0.50 -0.75 4.35 3.84 1x32A15 LEU 22 HB2 0.01 -0.14 0.04 -0.04 1.64 1.51 1x32A15 LEU 22 HB3 0.30 0.02 0.29 -0.04 1.64 2.21 1x32A15 LEU 22 HG 0.56 -0.10 -0.51 -0.04 1.64 1.54 1x32A15 LEU 22 HD13 0.26 -0.01 -0.04 -0.04 0.93 1.10 1x32A15 LEU 22 HD23 0.36 -0.01 -0.12 -0.04 0.89 1.07 1x32A15 ILE 23 H -0.26 0.08 0.22 -0.55 8.25 7.75 1x32A15 ILE 23 HA -0.30 -0.25 0.50 -0.75 4.18 3.37 1x32A15 ILE 23 HB -0.21 -0.08 0.18 -0.04 1.89 1.74 1x32A15 ILE 23 HG12 -0.49 0.26 0.11 -0.04 1.49 1.33 1x32A15 ILE 23 HG13 -0.21 0.03 -0.07 -0.04 1.21 0.92 1x32A15 ILE 23 HG23 -0.08 0.03 -0.04 -0.04 0.93 0.80 1x32A15 ILE 23 HD13 -0.20 0.02 -0.29 -0.04 0.88 0.37 1x32A15 GLU 24 H -1.21 -0.07 -0.07 -0.55 8.60 6.70 1x32A15 GLU 24 HA -0.33 0.13 0.41 -0.75 4.29 3.75 1x32A15 GLU 24 HB2 -1.16 0.04 -0.51 -0.04 2.09 0.42 1x32A15 GLU 24 HB3 -0.15 0.05 0.07 -0.04 1.99 1.92 1x32A15 GLU 24 HG2 -0.35 0.13 0.28 -0.04 2.34 2.36 1x32A15 GLU 24 HG3 -0.36 0.00 -0.02 -0.04 2.34 1.93 1x32A15 TRP 25 H -0.43 -0.20 0.09 -0.55 7.97 6.89 1x32A15 TRP 25 HA 0.00 0.37 0.59 -0.75 4.62 4.83 1x32A15 TRP 25 HB2 -0.03 -0.00 0.17 -0.04 3.23 3.33 1x32A15 TRP 25 HB3 0.03 0.26 -0.17 -0.04 3.23 3.30 1x32A15 TRP 25 HD1 -0.01 -0.17 -0.11 -0.04 7.22 6.90 1x32A15 TRP 25 HE1 0.07 -0.11 0.03 -0.04 10.20 10.15 1x32A15 TRP 25 HE3 0.07 0.11 -0.47 -0.04 7.59 7.27 1x32A15 TRP 25 HZ2 0.10 -0.06 0.04 -0.04 7.44 7.48 1x32A15 TRP 25 HZ3 0.01 0.20 -0.20 -0.04 7.13 7.10 1x32A15 TRP 25 HH2 0.02 0.02 -0.19 -0.04 7.19 7.00 1x32A15 LYS 26 H 0.01 0.07 -0.03 -0.55 8.42 7.92 1x32A15 LYS 26 HA 0.03 0.07 0.22 -0.75 4.32 3.89 1x32A15 LYS 26 HB2 0.06 0.15 -0.20 -0.04 1.87 1.84 1x32A15 LYS 26 HB3 0.03 0.08 0.13 -0.04 1.79 1.99 1x32A15 LYS 26 HG2 0.01 0.04 -0.03 -0.04 1.46 1.44 1x32A15 LYS 26 HG3 0.03 -0.07 -0.17 -0.04 1.46 1.21 1x32A15 LYS 26 HD2 0.02 0.02 -0.05 -0.04 1.69 1.64 1x32A15 LYS 26 HD3 0.03 0.02 -0.09 -0.04 1.68 1.61 1x32A15 LYS 26 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1x32A15 LYS 26 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 1x32A15 ASP 27 H 0.21 -0.29 -0.38 -0.55 8.40 7.40 1x32A15 ASP 27 HA 0.30 -0.15 0.16 -0.75 4.63 4.18 1x32A15 ASP 27 HB2 0.07 0.02 0.10 -0.04 2.71 2.86 1x32A15 ASP 27 HB3 0.07 -0.09 -0.14 -0.04 2.70 2.49 1x32A15 GLY 28 H 0.22 0.18 -0.40 -0.55 8.43 7.88 1x32A15 GLY 28 HA2 -0.18 0.11 0.31 -0.51 4.01 3.73 1x32A15 GLY 28 HA3 -0.40 -0.04 0.29 -0.51 4.01 3.34 1x32A15 HIS 29 H -0.41 0.11 -0.28 -0.55 8.41 7.28 1x32A15 HIS 29 HA -0.20 0.24 0.83 -0.75 4.63 4.75 1x32A15 HIS 29 HB2 -0.44 -0.10 0.03 -0.04 3.26 2.71 1x32A15 HIS 29 HB3 -0.45 0.06 0.02 -0.04 3.20 2.78 1x32A15 HIS 29 HD2 -0.01 0.12 -0.13 -0.04 6.97 6.91 1x32A15 HIS 29 HE1 -0.00 0.00 -0.03 -0.04 7.75 7.67 1x32A15 SER 30 H -0.11 0.24 -0.07 -0.55 8.46 7.98 1x32A15 SER 30 HA -0.02 0.06 0.35 -0.75 4.49 4.13 1x32A15 SER 30 HB2 -0.57 0.01 -0.16 -0.04 3.95 3.19 1x32A15 SER 30 HB3 -0.07 0.08 0.01 -0.04 3.93 3.90 1x32A15 PRO 31 HA 0.66 -0.27 0.40 -0.51 4.44 4.73 1x32A15 PRO 31 HB2 0.19 0.25 0.01 -0.04 2.28 2.70 1x32A15 PRO 31 HB3 0.21 -0.45 0.27 -0.04 2.02 2.00 1x32A15 PRO 31 HG2 0.11 0.23 0.01 -0.04 2.03 2.33 1x32A15 PRO 31 HG3 0.12 -0.01 -0.34 -0.04 2.03 1.75 1x32A15 PRO 31 HD2 0.08 0.17 0.16 -0.04 3.68 4.06 1x32A15 PRO 31 HD3 0.19 -0.05 0.08 -0.04 3.65 3.83 1x32A15 SER 32 H 0.83 -0.10 0.27 -0.55 8.46 8.92 1x32A15 SER 32 HA 0.28 0.24 0.77 -0.75 4.49 5.03 1x32A15 SER 32 HB2 0.19 0.38 -0.13 -0.04 3.95 4.35 1x32A15 SER 32 HB3 -0.03 -0.05 -0.00 -0.04 3.93 3.81 1x32A15 TRP 33 H 0.23 0.15 -0.01 -0.55 7.97 7.80 1x32A15 TRP 33 HA 0.33 0.24 0.49 -0.75 4.62 4.93 1x32A15 TRP 33 HB2 0.11 0.07 -0.05 -0.04 3.23 3.32 1x32A15 TRP 33 HB3 0.05 -0.05 0.16 -0.04 3.23 3.35 1x32A15 TRP 33 HD1 0.05 -0.15 -0.11 -0.04 7.22 6.96 1x32A15 TRP 33 HE1 0.04 0.37 0.12 -0.04 10.20 10.69 1x32A15 TRP 33 HE3 0.13 0.04 -0.02 -0.04 7.59 7.70 1x32A15 TRP 33 HZ2 0.05 0.10 0.14 -0.04 7.44 7.69 1x32A15 TRP 33 HZ3 0.08 -0.10 0.06 -0.04 7.13 7.12 1x32A15 TRP 33 HH2 0.08 -0.03 0.14 -0.04 7.19 7.34 1x32A15 VAL 34 H 0.31 0.39 -0.06 -0.55 8.24 8.33 1x32A15 VAL 34 HA -0.02 0.15 0.73 -0.75 4.13 4.24 1x32A15 VAL 34 HB -0.22 0.13 -0.25 -0.04 2.12 1.74 1x32A15 VAL 34 HG13 -0.58 0.03 -0.40 -0.04 0.97 -0.02 1x32A15 VAL 34 HG23 -0.22 -0.08 -0.37 -0.04 0.95 0.24 1x32A15 PRO 35 HA -0.05 0.09 -0.16 -0.51 4.44 3.80 1x32A15 PRO 35 HB2 0.00 0.18 -0.03 -0.04 2.28 2.40 1x32A15 PRO 35 HB3 -0.02 0.14 -0.01 -0.04 2.02 2.09 1x32A15 PRO 35 HG2 -0.01 0.28 0.09 -0.04 2.03 2.34 1x32A15 PRO 35 HG3 -0.02 -0.16 0.00 -0.04 2.03 1.81 1x32A15 PRO 35 HD2 -0.05 0.19 0.16 -0.04 3.68 3.94 1x32A15 PRO 35 HD3 -0.03 0.06 0.39 -0.04 3.65 4.03 1x32A15 SER 36 H 0.12 -0.20 -0.53 -0.55 8.46 7.29 1x32A15 SER 36 HA 0.63 0.02 0.19 -0.75 4.49 4.57 1x32A15 SER 36 HB2 0.09 -0.00 -0.30 -0.04 3.95 3.70 1x32A15 SER 36 HB3 0.16 -0.02 0.25 -0.04 3.93 4.28 1x32A15 SER 37 H -0.57 -0.13 -0.21 -0.55 8.46 7.01 1x32A15 SER 37 HA -0.39 0.04 0.41 -0.75 4.49 3.79 1x32A15 SER 37 HB2 -0.01 0.01 0.07 -0.04 3.95 3.98 1x32A15 SER 37 HB3 0.15 -0.02 0.10 -0.04 3.93 4.12 1x32A15 TYR 38 H -0.12 0.28 0.06 -0.55 8.29 7.96 1x32A15 TYR 38 HA -0.41 0.01 0.27 -0.75 4.56 3.67 1x32A15 TYR 38 HB2 -0.35 0.40 0.14 -0.04 3.06 3.20 1x32A15 TYR 38 HB3 -0.00 -0.12 -0.08 -0.04 2.98 2.74 1x32A15 TYR 38 HD2 -0.14 0.12 -0.13 -0.04 7.15 6.96 1x32A15 TYR 38 HE2 -0.08 0.08 0.04 -0.04 6.85 6.85 1x32A15 ILE 39 H -1.16 0.21 -0.08 -0.55 8.25 6.66 1x32A15 ILE 39 HA 0.13 0.11 0.18 -0.75 4.18 3.85 1x32A15 ILE 39 HB -0.01 0.14 -0.07 -0.04 1.89 1.91 1x32A15 ILE 39 HG12 -0.01 -0.02 0.06 -0.04 1.49 1.48 1x32A15 ILE 39 HG13 -0.03 -0.34 0.12 -0.04 1.21 0.91 1x32A15 ILE 39 HG23 -0.12 -0.07 -0.22 -0.04 0.93 0.48 1x32A15 ILE 39 HD13 0.04 0.06 -0.26 -0.04 0.88 0.69 1x32A15 ALA 40 H -0.06 0.20 0.05 -0.55 8.40 8.05 1x32A15 ALA 40 HA -0.16 0.05 0.54 -0.75 4.34 4.03 1x32A15 ALA 40 HB3 0.05 0.05 0.15 -0.04 1.41 1.62 1x32A15 ALA 41 H -0.03 0.20 0.39 -0.55 8.40 8.41 1x32A15 ALA 41 HA 0.01 0.10 0.36 -0.75 4.34 4.06 1x32A15 ALA 41 HB3 0.02 0.05 -0.04 -0.04 1.41 1.40 1x32A15 ASP 42 H -0.01 0.35 0.25 -0.55 8.40 8.44 1x32A15 ASP 42 HA 0.01 -0.02 0.35 -0.75 4.63 4.22 1x32A15 ASP 42 HB2 0.03 -0.01 -0.12 -0.04 2.71 2.56 1x32A15 ASP 42 HB3 0.02 0.34 0.34 -0.04 2.70 3.36 1x32A15 VAL 43 H -0.00 -0.01 -0.10 -0.55 8.24 7.58 1x32A15 VAL 43 HA 0.00 0.28 0.83 -0.75 4.13 4.49 1x32A15 VAL 43 HB 0.00 -0.04 -0.08 -0.04 2.12 1.96 1x32A15 VAL 43 HG13 -0.00 0.02 0.06 -0.04 0.97 1.00 1x32A15 VAL 43 HG23 0.01 0.03 -0.27 -0.04 0.95 0.68 1x32A15 VAL 44 H -0.01 -0.05 0.07 -0.55 8.24 7.69 1x32A15 VAL 44 HA -0.01 0.27 0.79 -0.75 4.13 4.42 1x32A15 VAL 44 HB -0.01 -0.06 -0.01 -0.04 2.12 2.00 1x32A15 VAL 44 HG13 -0.02 -0.01 0.14 -0.04 0.97 1.04 1x32A15 VAL 44 HG23 -0.02 0.02 -0.25 -0.04 0.95 0.66 1x32A15 SER 45 H -0.01 0.21 0.14 -0.55 8.46 8.25 1x32A15 SER 45 HA -0.02 0.04 0.77 -0.75 4.49 4.52 1x32A15 SER 45 HB2 0.00 -0.06 0.09 -0.04 3.95 3.94 1x32A15 SER 45 HB3 -0.01 0.10 0.03 -0.04 3.93 4.01 1x32A15 GLU 46 H -0.01 0.11 -0.38 -0.55 8.60 7.77 1x32A15 GLU 46 HA 0.02 -0.20 0.46 -0.75 4.29 3.82 1x32A15 GLU 46 HB2 0.06 0.06 0.16 -0.04 2.09 2.33 1x32A15 GLU 46 HB3 0.02 -0.06 -0.55 -0.04 1.99 1.36 1x32A15 GLU 46 HG2 0.00 -0.04 -0.30 -0.04 2.34 1.96 1x32A15 GLU 46 HG3 0.09 0.01 -0.14 -0.04 2.34 2.27 1x32A15 TYR 47 H 0.04 0.05 0.08 -0.55 8.29 7.91 1x32A15 TYR 47 HA -0.07 0.03 0.13 -0.75 4.56 3.89 1x32A15 TYR 47 HB2 -0.31 -0.06 -0.06 -0.04 3.06 2.59 1x32A15 TYR 47 HB3 -0.90 0.04 -0.00 -0.04 2.98 2.08 1x32A15 TYR 47 HD2 -0.13 -0.03 -0.05 -0.04 7.15 6.89 1x32A15 TYR 47 HE2 -0.04 0.02 -0.02 -0.04 6.85 6.77