============================================================================= 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 -2.596 5.424 3.907 -99.200 -91.000 TRP 25 1.040 -3.048 -2.333 -1.066 -99.200 -91.000 TRP6 25 1.020 -1.556 -0.535 -0.762 -99.200 -91.000 HIS 29 0.900 2.590 -10.026 2.339 -99.200 -91.000 TRP 33 1.040 2.482 4.940 3.880 -99.200 -91.000 TRP6 33 1.020 1.358 6.405 5.345 -99.200 -91.000 TYR 38 0.840 -0.331 -5.947 -1.402 -99.200 -91.000 TYR 47 0.840 5.857 -9.968 1.856 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x32A6 GLY 1 HA2 0.02 -0.04 0.17 -0.51 4.01 3.65 1x32A6 GLY 1 HA3 0.02 -0.06 0.23 -0.51 4.01 3.68 1x32A6 SER 2 H 0.03 0.25 0.13 -0.55 8.46 8.32 1x32A6 SER 2 HA 0.04 0.06 0.66 -0.75 4.49 4.50 1x32A6 SER 2 HB2 0.05 -0.01 -0.02 -0.04 3.95 3.94 1x32A6 SER 2 HB3 0.07 -0.08 0.04 -0.04 3.93 3.92 1x32A6 GLY 3 H 0.06 0.08 0.12 -0.55 8.43 8.15 1x32A6 GLY 3 HA2 0.12 -0.13 0.46 -0.51 4.01 3.95 1x32A6 GLY 3 HA3 0.15 0.20 0.47 -0.51 4.01 4.33 1x32A6 GLU 4 H 0.24 0.04 0.22 -0.55 8.60 8.56 1x32A6 GLU 4 HA 0.21 -0.13 0.30 -0.75 4.29 3.91 1x32A6 GLU 4 HB2 0.15 -0.04 0.04 -0.04 2.09 2.20 1x32A6 GLU 4 HB3 0.09 0.29 -0.37 -0.04 1.99 1.96 1x32A6 GLU 4 HG2 0.05 0.08 0.05 -0.04 2.34 2.48 1x32A6 GLU 4 HG3 0.09 -0.07 0.04 -0.04 2.34 2.36 1x32A6 VAL 5 H 0.02 -0.15 -0.57 -0.55 8.24 6.98 1x32A6 VAL 5 HA 0.00 0.26 0.42 -0.75 4.13 4.06 1x32A6 VAL 5 HB -0.05 -0.18 -0.09 -0.04 2.12 1.76 1x32A6 VAL 5 HG13 -0.02 0.05 -0.10 -0.04 0.97 0.86 1x32A6 VAL 5 HG23 0.01 -0.00 -0.17 -0.04 0.95 0.74 1x32A6 ASN 6 H -0.09 -0.17 -0.08 -0.55 8.53 7.64 1x32A6 ASN 6 HA -0.17 -0.41 0.38 -0.75 4.76 3.81 1x32A6 ASN 6 HB2 -0.02 -0.14 -0.17 -0.04 2.88 2.50 1x32A6 ASN 6 HB3 -0.03 0.38 0.07 -0.04 2.79 3.17 1x32A6 ASN 6 HD21 0.01 -0.08 -0.02 -0.04 7.03 6.89 1x32A6 ASN 6 HD22 -0.02 0.11 -0.04 -0.04 7.74 7.75 1x32A6 LYS 7 H -0.16 -0.10 -0.05 -0.55 8.42 7.55 1x32A6 LYS 7 HA -0.08 0.24 0.69 -0.75 4.32 4.42 1x32A6 LYS 7 HB2 -0.07 0.05 -0.04 -0.04 1.87 1.77 1x32A6 LYS 7 HB3 -0.06 0.20 -0.14 -0.04 1.79 1.75 1x32A6 LYS 7 HG2 -0.11 -0.26 -0.17 -0.04 1.46 0.89 1x32A6 LYS 7 HG3 -0.10 0.02 0.05 -0.04 1.46 1.39 1x32A6 LYS 7 HD2 -0.05 0.14 -0.21 -0.04 1.69 1.54 1x32A6 LYS 7 HD3 -0.05 -0.06 -0.10 -0.04 1.68 1.43 1x32A6 LYS 7 HE2 -0.05 0.04 -0.05 -0.04 2.99 2.89 1x32A6 LYS 7 HE3 -0.03 0.05 -0.04 -0.04 2.99 2.92 1x32A6 ILE 8 H -0.15 0.13 0.11 -0.55 8.25 7.79 1x32A6 ILE 8 HA -0.14 0.21 0.84 -0.75 4.18 4.33 1x32A6 ILE 8 HB -0.09 0.08 -0.14 -0.04 1.89 1.70 1x32A6 ILE 8 HG12 -0.10 0.04 0.04 -0.04 1.49 1.42 1x32A6 ILE 8 HG13 -0.08 0.02 -0.05 -0.04 1.21 1.06 1x32A6 ILE 8 HG23 -0.11 -0.02 0.01 -0.04 0.93 0.77 1x32A6 ILE 8 HD13 -0.14 -0.00 -0.38 -0.04 0.88 0.32 1x32A6 ILE 9 H -0.19 0.28 0.10 -0.55 8.25 7.89 1x32A6 ILE 9 HA -0.39 0.10 1.05 -0.75 4.18 4.19 1x32A6 ILE 9 HB -0.49 -0.05 0.01 -0.04 1.89 1.32 1x32A6 ILE 9 HG12 -0.22 -0.02 0.07 -0.04 1.49 1.28 1x32A6 ILE 9 HG13 -0.22 0.00 -0.05 -0.04 1.21 0.90 1x32A6 ILE 9 HG23 -0.46 0.07 -0.58 -0.04 0.93 -0.08 1x32A6 ILE 9 HD13 -0.25 0.02 -0.03 -0.04 0.88 0.58 1x32A6 GLY 10 H -0.43 0.15 0.06 -0.55 8.43 7.67 1x32A6 GLY 10 HA2 -0.15 0.16 0.67 -0.51 4.01 4.18 1x32A6 GLY 10 HA3 -0.15 0.08 0.33 -0.51 4.01 3.76 1x32A6 SER 11 H -0.13 0.30 0.16 -0.55 8.46 8.25 1x32A6 SER 11 HA -0.01 0.26 0.74 -0.75 4.49 4.73 1x32A6 SER 11 HB2 -0.15 -0.21 0.02 -0.04 3.95 3.57 1x32A6 SER 11 HB3 -0.27 0.05 -0.19 -0.04 3.93 3.47 1x32A6 ARG 12 H 0.43 0.15 -0.18 -0.55 8.46 8.31 1x32A6 ARG 12 HA 0.24 0.23 0.33 -0.75 4.34 4.39 1x32A6 ARG 12 HB2 0.17 0.06 -0.09 -0.04 1.90 2.00 1x32A6 ARG 12 HB3 0.14 0.13 -0.12 -0.04 1.80 1.91 1x32A6 ARG 12 HG2 0.19 -0.04 -0.22 -0.04 1.67 1.56 1x32A6 ARG 12 HG3 0.36 -0.00 0.09 -0.04 1.67 2.08 1x32A6 ARG 12 HD2 0.14 -0.00 -0.04 -0.04 3.22 3.28 1x32A6 ARG 12 HD3 0.13 0.04 -0.05 -0.04 3.22 3.30 1x32A6 THR 13 H 0.41 -0.14 -0.35 -0.55 8.28 7.64 1x32A6 THR 13 HA 0.04 0.23 0.65 -0.75 4.39 4.55 1x32A6 THR 13 HB 0.13 0.03 -0.40 -0.04 4.32 4.04 1x32A6 THR 13 HG23 -0.43 0.06 -0.09 -0.04 1.22 0.72 1x32A6 ALA 14 H 0.11 0.44 0.22 -0.55 8.40 8.63 1x32A6 ALA 14 HA 0.02 0.22 0.75 -0.75 4.34 4.59 1x32A6 ALA 14 HB3 -0.01 -0.04 0.05 -0.04 1.41 1.37 1x32A6 GLY 15 H 0.05 0.37 0.23 -0.55 8.43 8.54 1x32A6 GLY 15 HA2 0.05 0.02 0.21 -0.51 4.01 3.78 1x32A6 GLY 15 HA3 0.04 0.29 0.86 -0.51 4.01 4.69 1x32A6 GLU 16 H 0.02 0.15 -0.17 -0.55 8.60 8.06 1x32A6 GLU 16 HA 0.01 0.14 0.41 -0.75 4.29 4.09 1x32A6 GLU 16 HB2 0.00 0.06 0.09 -0.04 2.09 2.20 1x32A6 GLU 16 HB3 0.00 0.03 0.08 -0.04 1.99 2.06 1x32A6 GLU 16 HG2 -0.01 0.05 -0.01 -0.04 2.34 2.34 1x32A6 GLU 16 HG3 0.00 -0.25 0.03 -0.04 2.34 2.09 1x32A6 GLY 17 H 0.02 -0.19 -0.31 -0.55 8.43 7.40 1x32A6 GLY 17 HA2 0.02 0.25 0.78 -0.51 4.01 4.55 1x32A6 GLY 17 HA3 0.01 0.05 0.36 -0.51 4.01 3.92 1x32A6 ALA 18 H 0.04 0.11 0.20 -0.55 8.40 8.20 1x32A6 ALA 18 HA 0.10 0.16 1.03 -0.75 4.34 4.88 1x32A6 ALA 18 HB3 0.14 0.03 0.09 -0.04 1.41 1.63 1x32A6 MET 19 H 0.19 0.13 0.12 -0.55 8.47 8.37 1x32A6 MET 19 HA 0.21 -0.17 0.53 -0.75 4.52 4.33 1x32A6 MET 19 HB2 0.09 0.02 -0.32 -0.04 2.15 1.90 1x32A6 MET 19 HB3 0.10 0.15 0.09 -0.04 2.03 2.34 1x32A6 MET 19 HG2 0.11 -0.04 -0.06 -0.04 2.63 2.60 1x32A6 MET 19 HG3 0.08 -0.01 -0.61 -0.04 2.56 1.98 1x32A6 MET 19 HE3 0.05 -0.01 -0.01 -0.04 2.10 2.09 1x32A6 GLU 20 H 0.37 0.13 -0.23 -0.55 8.60 8.32 1x32A6 GLU 20 HA 0.11 0.12 0.10 -0.75 4.29 3.87 1x32A6 GLU 20 HB2 0.20 -0.07 -0.01 -0.04 2.09 2.18 1x32A6 GLU 20 HB3 0.04 -0.08 0.01 -0.04 1.99 1.92 1x32A6 GLU 20 HG2 0.06 0.24 0.15 -0.04 2.34 2.75 1x32A6 GLU 20 HG3 0.10 -0.14 -0.35 -0.04 2.34 1.91 1x32A6 TYR 21 H -0.19 0.02 0.09 -0.55 8.29 7.66 1x32A6 TYR 21 HA 0.19 -0.10 0.87 -0.75 4.56 4.77 1x32A6 TYR 21 HB2 -1.33 -0.01 0.18 -0.04 3.06 1.86 1x32A6 TYR 21 HB3 -2.19 -0.12 -0.42 -0.04 2.98 0.21 1x32A6 TYR 21 HD2 -0.73 -0.04 -0.13 -0.04 7.15 6.21 1x32A6 TYR 21 HE2 -0.24 0.02 -0.03 -0.04 6.85 6.56 1x32A6 LEU 22 H -0.67 -0.11 0.11 -0.55 8.37 7.15 1x32A6 LEU 22 HA -0.58 0.11 0.71 -0.75 4.35 3.83 1x32A6 LEU 22 HB2 -0.67 -0.21 0.21 -0.04 1.64 0.93 1x32A6 LEU 22 HB3 -0.56 0.08 0.00 -0.04 1.64 1.12 1x32A6 LEU 22 HG -0.52 0.18 0.16 -0.04 1.64 1.42 1x32A6 LEU 22 HD13 -0.39 0.01 0.04 -0.04 0.93 0.55 1x32A6 LEU 22 HD23 -1.94 -0.03 -0.09 -0.04 0.89 -1.21 1x32A6 ILE 23 H -0.50 0.10 0.23 -0.55 8.25 7.53 1x32A6 ILE 23 HA -1.36 0.05 0.34 -0.75 4.18 2.47 1x32A6 ILE 23 HB -0.29 -0.00 0.22 -0.04 1.89 1.78 1x32A6 ILE 23 HG12 -0.42 0.20 -0.17 -0.04 1.49 1.06 1x32A6 ILE 23 HG13 -0.21 -0.12 0.14 -0.04 1.21 0.97 1x32A6 ILE 23 HG23 -0.03 0.10 0.20 -0.04 0.93 1.16 1x32A6 ILE 23 HD13 -0.27 0.12 0.06 -0.04 0.88 0.74 1x32A6 GLU 24 H -0.40 -0.06 0.10 -0.55 8.60 7.69 1x32A6 GLU 24 HA -0.19 0.02 0.31 -0.75 4.29 3.67 1x32A6 GLU 24 HB2 -0.32 -0.14 -0.14 -0.04 2.09 1.45 1x32A6 GLU 24 HB3 -0.41 0.30 -0.02 -0.04 1.99 1.83 1x32A6 GLU 24 HG2 -0.11 0.07 0.23 -0.04 2.34 2.49 1x32A6 GLU 24 HG3 -0.12 -0.03 0.08 -0.04 2.34 2.23 1x32A6 TRP 25 H -0.22 -0.25 -0.64 -0.55 7.97 6.32 1x32A6 TRP 25 HA -0.04 0.30 0.80 -0.75 4.62 4.93 1x32A6 TRP 25 HB2 -0.49 -0.15 0.18 -0.04 3.23 2.74 1x32A6 TRP 25 HB3 -0.29 0.40 0.06 -0.04 3.23 3.35 1x32A6 TRP 25 HD1 0.19 -0.34 -0.18 -0.04 7.22 6.85 1x32A6 TRP 25 HE1 0.11 -0.23 0.11 -0.04 10.20 10.15 1x32A6 TRP 25 HE3 -0.23 0.18 -0.71 -0.04 7.59 6.78 1x32A6 TRP 25 HZ2 0.06 0.08 0.17 -0.04 7.44 7.71 1x32A6 TRP 25 HZ3 -0.08 0.00 -0.43 -0.04 7.13 6.58 1x32A6 TRP 25 HH2 -0.02 -0.22 -0.20 -0.04 7.19 6.71 1x32A6 LYS 26 H 0.14 0.09 -0.09 -0.55 8.42 8.00 1x32A6 LYS 26 HA 0.13 0.08 0.23 -0.75 4.32 4.01 1x32A6 LYS 26 HB2 0.11 0.01 -0.08 -0.04 1.87 1.87 1x32A6 LYS 26 HB3 0.17 0.08 -0.15 -0.04 1.79 1.85 1x32A6 LYS 26 HG2 0.07 0.02 0.01 -0.04 1.46 1.52 1x32A6 LYS 26 HG3 0.08 0.05 0.11 -0.04 1.46 1.66 1x32A6 LYS 26 HD2 0.06 -0.01 0.01 -0.04 1.69 1.71 1x32A6 LYS 26 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.68 1x32A6 LYS 26 HE2 0.04 -0.00 -0.00 -0.04 2.99 2.98 1x32A6 LYS 26 HE3 0.04 0.02 -0.01 -0.04 2.99 3.00 1x32A6 ASP 27 H 0.58 -0.20 -0.80 -0.55 8.40 7.44 1x32A6 ASP 27 HA 0.43 -0.07 0.08 -0.75 4.63 4.32 1x32A6 ASP 27 HB2 0.08 -0.01 0.10 -0.04 2.71 2.84 1x32A6 ASP 27 HB3 0.19 -0.13 -0.03 -0.04 2.70 2.69 1x32A6 GLY 28 H 0.47 0.62 -0.34 -0.55 8.43 8.63 1x32A6 GLY 28 HA2 -0.05 0.08 0.32 -0.51 4.01 3.85 1x32A6 GLY 28 HA3 -0.05 -0.03 0.23 -0.51 4.01 3.66 1x32A6 HIS 29 H -2.93 0.09 -0.39 -0.55 8.41 4.64 1x32A6 HIS 29 HA -0.55 0.20 0.80 -0.75 4.63 4.34 1x32A6 HIS 29 HB2 -0.65 0.00 -0.15 -0.04 3.26 2.42 1x32A6 HIS 29 HB3 -0.76 -0.09 0.07 -0.04 3.20 2.37 1x32A6 HIS 29 HD2 -0.47 -0.06 -0.20 -0.04 6.97 6.21 1x32A6 HIS 29 HE1 -0.73 0.00 -0.03 -0.04 7.75 6.96 1x32A6 SER 30 H -0.41 0.25 -0.11 -0.55 8.46 7.65 1x32A6 SER 30 HA -0.12 0.08 0.33 -0.75 4.49 4.02 1x32A6 SER 30 HB2 -0.28 -0.00 -0.05 -0.04 3.95 3.58 1x32A6 SER 30 HB3 -0.13 0.00 -0.14 -0.04 3.93 3.63 1x32A6 PRO 31 HA 0.61 -0.09 0.43 -0.51 4.44 4.89 1x32A6 PRO 31 HB2 0.22 0.13 0.08 -0.04 2.28 2.66 1x32A6 PRO 31 HB3 0.35 -0.42 0.26 -0.04 2.02 2.18 1x32A6 PRO 31 HG2 0.10 0.17 0.06 -0.04 2.03 2.32 1x32A6 PRO 31 HG3 0.16 0.02 -0.23 -0.04 2.03 1.93 1x32A6 PRO 31 HD2 0.03 0.15 0.17 -0.04 3.68 3.99 1x32A6 PRO 31 HD3 0.16 0.04 0.08 -0.04 3.65 3.88 1x32A6 SER 32 H 0.32 0.14 0.26 -0.55 8.46 8.64 1x32A6 SER 32 HA 0.19 0.21 0.97 -0.75 4.49 5.11 1x32A6 SER 32 HB2 -0.24 -0.04 0.05 -0.04 3.95 3.68 1x32A6 SER 32 HB3 0.06 -0.20 0.04 -0.04 3.93 3.79 1x32A6 TRP 33 H 0.33 0.18 0.12 -0.55 7.97 8.05 1x32A6 TRP 33 HA 0.42 0.16 1.23 -0.75 4.62 5.67 1x32A6 TRP 33 HB2 0.04 0.04 0.09 -0.04 3.23 3.37 1x32A6 TRP 33 HB3 0.06 -0.03 0.20 -0.04 3.23 3.42 1x32A6 TRP 33 HD1 0.16 -0.03 -0.29 -0.04 7.22 7.01 1x32A6 TRP 33 HE1 0.14 -0.20 -0.85 -0.04 10.20 9.24 1x32A6 TRP 33 HE3 -0.29 0.01 -0.03 -0.04 7.59 7.24 1x32A6 TRP 33 HZ2 0.10 0.13 -0.09 -0.04 7.44 7.54 1x32A6 TRP 33 HZ3 -0.34 0.02 -0.03 -0.04 7.13 6.75 1x32A6 TRP 33 HH2 -0.06 0.04 -0.02 -0.04 7.19 7.12 1x32A6 VAL 34 H 0.45 0.36 -0.11 -0.55 8.24 8.39 1x32A6 VAL 34 HA 0.21 0.08 0.74 -0.75 4.13 4.41 1x32A6 VAL 34 HB -0.04 -0.21 -0.28 -0.04 2.12 1.55 1x32A6 VAL 34 HG13 -0.71 0.14 -0.66 -0.04 0.97 -0.29 1x32A6 VAL 34 HG23 -0.12 0.03 -0.50 -0.04 0.95 0.33 1x32A6 PRO 35 HA 0.15 0.05 0.02 -0.51 4.44 4.14 1x32A6 PRO 35 HB2 0.07 0.13 -0.01 -0.04 2.28 2.44 1x32A6 PRO 35 HB3 0.08 0.18 0.06 -0.04 2.02 2.30 1x32A6 PRO 35 HG2 0.06 0.18 0.25 -0.04 2.03 2.48 1x32A6 PRO 35 HG3 0.10 -0.05 0.19 -0.04 2.03 2.23 1x32A6 PRO 35 HD2 0.07 0.05 0.19 -0.04 3.68 3.95 1x32A6 PRO 35 HD3 0.15 0.08 0.40 -0.04 3.65 4.24 1x32A6 SER 36 H 0.18 -0.16 -0.73 -0.55 8.46 7.20 1x32A6 SER 36 HA 0.19 0.11 0.36 -0.75 4.49 4.40 1x32A6 SER 36 HB2 0.06 0.25 0.12 -0.04 3.95 4.34 1x32A6 SER 36 HB3 0.06 -0.03 -0.23 -0.04 3.93 3.68 1x32A6 SER 37 H -0.05 -0.13 -0.20 -0.55 8.46 7.54 1x32A6 SER 37 HA -0.50 0.31 0.92 -0.75 4.49 4.48 1x32A6 SER 37 HB2 -0.13 -0.18 0.00 -0.04 3.95 3.60 1x32A6 SER 37 HB3 -0.36 0.03 0.04 -0.04 3.93 3.61 1x32A6 TYR 38 H -0.21 0.11 -0.17 -0.55 8.29 7.48 1x32A6 TYR 38 HA -0.48 -0.07 0.21 -0.75 4.56 3.47 1x32A6 TYR 38 HB2 -0.17 0.01 0.00 -0.04 3.06 2.87 1x32A6 TYR 38 HB3 -0.54 0.20 0.15 -0.04 2.98 2.74 1x32A6 TYR 38 HD2 -0.57 -0.05 -0.18 -0.04 7.15 6.31 1x32A6 TYR 38 HE2 -0.04 -0.01 -0.10 -0.04 6.85 6.66 1x32A6 ILE 39 H 0.02 0.21 -0.10 -0.55 8.25 7.84 1x32A6 ILE 39 HA 0.12 0.27 0.58 -0.75 4.18 4.40 1x32A6 ILE 39 HB 0.02 0.05 -0.19 -0.04 1.89 1.73 1x32A6 ILE 39 HG12 0.08 0.14 -0.09 -0.04 1.49 1.58 1x32A6 ILE 39 HG13 0.04 -0.09 0.03 -0.04 1.21 1.16 1x32A6 ILE 39 HG23 0.02 -0.04 -0.52 -0.04 0.93 0.36 1x32A6 ILE 39 HD13 0.05 -0.03 -0.30 -0.04 0.88 0.56 1x32A6 ALA 40 H 0.12 0.17 -0.14 -0.55 8.40 7.99 1x32A6 ALA 40 HA 0.09 0.02 0.32 -0.75 4.34 4.01 1x32A6 ALA 40 HB3 0.09 0.03 0.10 -0.04 1.41 1.60 1x32A6 ALA 41 H 0.06 0.18 0.26 -0.55 8.40 8.36 1x32A6 ALA 41 HA 0.05 0.03 0.37 -0.75 4.34 4.03 1x32A6 ALA 41 HB3 0.08 0.02 0.00 -0.04 1.41 1.48 1x32A6 ASP 42 H 0.01 0.20 -0.05 -0.55 8.40 8.02 1x32A6 ASP 42 HA -0.00 -0.02 0.41 -0.75 4.63 4.27 1x32A6 ASP 42 HB2 -0.01 0.25 0.47 -0.04 2.71 3.37 1x32A6 ASP 42 HB3 -0.02 -0.05 -0.07 -0.04 2.70 2.51 1x32A6 VAL 43 H 0.00 0.15 0.19 -0.55 8.24 8.03 1x32A6 VAL 43 HA -0.04 0.24 0.70 -0.75 4.13 4.28 1x32A6 VAL 43 HB -0.02 -0.06 0.06 -0.04 2.12 2.05 1x32A6 VAL 43 HG13 -0.09 0.02 0.19 -0.04 0.97 1.05 1x32A6 VAL 43 HG23 -0.09 0.02 -0.26 -0.04 0.95 0.58 1x32A6 VAL 44 H -0.01 0.31 0.12 -0.55 8.24 8.11 1x32A6 VAL 44 HA 0.02 0.32 0.96 -0.75 4.13 4.68 1x32A6 VAL 44 HB 0.01 0.09 0.09 -0.04 2.12 2.28 1x32A6 VAL 44 HG13 0.00 0.08 -0.12 -0.04 0.97 0.89 1x32A6 VAL 44 HG23 -0.00 -0.00 0.12 -0.04 0.95 1.02 1x32A6 SER 45 H 0.04 0.17 0.10 -0.55 8.46 8.22 1x32A6 SER 45 HA 0.04 -0.23 0.30 -0.75 4.49 3.85 1x32A6 SER 45 HB2 0.04 0.01 -0.10 -0.04 3.95 3.86 1x32A6 SER 45 HB3 0.02 0.33 -0.07 -0.04 3.93 4.17 1x32A6 GLU 46 H 0.01 0.02 -0.66 -0.55 8.60 7.43 1x32A6 GLU 46 HA 0.04 -0.11 0.36 -0.75 4.29 3.82 1x32A6 GLU 46 HB2 0.02 0.11 -0.63 -0.04 2.09 1.55 1x32A6 GLU 46 HB3 0.02 0.02 -0.12 -0.04 1.99 1.86 1x32A6 GLU 46 HG2 0.08 -0.01 0.04 -0.04 2.34 2.40 1x32A6 GLU 46 HG3 0.03 0.05 0.18 -0.04 2.34 2.55 1x32A6 TYR 47 H 0.19 0.13 0.08 -0.55 8.29 8.14 1x32A6 TYR 47 HA -0.11 -0.01 0.27 -0.75 4.56 3.95 1x32A6 TYR 47 HB2 -0.26 0.18 0.06 -0.04 3.06 3.00 1x32A6 TYR 47 HB3 -0.24 -0.02 0.06 -0.04 2.98 2.74 1x32A6 TYR 47 HD2 -0.30 -0.06 -0.13 -0.04 7.15 6.62 1x32A6 TYR 47 HE2 -0.07 0.04 -0.06 -0.04 6.85 6.72