============================================================================= 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 -2.870 4.622 3.797 -99.200 -91.000 TRP 25 1.040 -2.877 -2.578 -1.435 -99.200 -91.000 TRP6 25 1.020 -1.415 -0.750 -1.140 -99.200 -91.000 HIS 29 0.900 2.088 -8.661 3.444 -99.200 -91.000 TRP 33 1.040 2.219 5.341 4.116 -99.200 -91.000 TRP6 33 1.020 0.464 6.772 4.791 -99.200 -91.000 TYR 38 0.840 0.119 -5.839 -1.469 -99.200 -91.000 TYR 47 0.840 5.300 -9.427 2.113 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x32A11 GLY 1 HA2 0.01 -0.00 0.13 -0.51 4.01 3.64 1x32A11 GLY 1 HA3 0.02 -0.08 0.20 -0.51 4.01 3.64 1x32A11 SER 2 H 0.03 0.15 -0.02 -0.55 8.46 8.07 1x32A11 SER 2 HA 0.04 0.12 0.59 -0.75 4.49 4.49 1x32A11 SER 2 HB2 0.06 -0.02 0.17 -0.04 3.95 4.12 1x32A11 SER 2 HB3 0.04 0.13 -0.13 -0.04 3.93 3.92 1x32A11 GLY 3 H 0.03 0.21 0.05 -0.55 8.43 8.17 1x32A11 GLY 3 HA2 0.04 -0.06 0.36 -0.51 4.01 3.84 1x32A11 GLY 3 HA3 0.10 0.31 0.96 -0.51 4.01 4.88 1x32A11 GLU 4 H 0.12 0.10 0.23 -0.55 8.60 8.50 1x32A11 GLU 4 HA 0.16 -0.01 0.40 -0.75 4.29 4.08 1x32A11 GLU 4 HB2 0.11 -0.03 0.14 -0.04 2.09 2.27 1x32A11 GLU 4 HB3 0.08 -0.01 -0.31 -0.04 1.99 1.71 1x32A11 GLU 4 HG2 0.03 0.19 0.02 -0.04 2.34 2.54 1x32A11 GLU 4 HG3 0.04 -0.02 0.15 -0.04 2.34 2.47 1x32A11 VAL 5 H -0.01 -0.14 -0.61 -0.55 8.24 6.92 1x32A11 VAL 5 HA -0.00 0.29 0.73 -0.75 4.13 4.40 1x32A11 VAL 5 HB -0.03 -0.13 -0.18 -0.04 2.12 1.74 1x32A11 VAL 5 HG13 -0.02 0.03 -0.01 -0.04 0.97 0.94 1x32A11 VAL 5 HG23 0.00 0.01 -0.13 -0.04 0.95 0.79 1x32A11 ASN 6 H -0.09 -0.13 -0.29 -0.55 8.53 7.48 1x32A11 ASN 6 HA -0.21 -0.17 0.08 -0.75 4.76 3.70 1x32A11 ASN 6 HB2 -0.11 0.06 0.06 -0.04 2.88 2.85 1x32A11 ASN 6 HB3 -0.09 -0.13 -0.08 -0.04 2.79 2.44 1x32A11 ASN 6 HD21 -0.01 -0.13 -0.40 -0.04 7.03 6.46 1x32A11 ASN 6 HD22 -0.01 0.09 -0.18 -0.04 7.74 7.61 1x32A11 LYS 7 H -0.16 -0.09 -0.26 -0.55 8.42 7.37 1x32A11 LYS 7 HA -0.08 0.25 0.70 -0.75 4.32 4.43 1x32A11 LYS 7 HB2 -0.06 0.01 0.09 -0.04 1.87 1.87 1x32A11 LYS 7 HB3 -0.05 0.22 -0.15 -0.04 1.79 1.76 1x32A11 LYS 7 HG2 -0.06 0.00 -0.41 -0.04 1.46 0.96 1x32A11 LYS 7 HG3 -0.09 -0.05 -0.09 -0.04 1.46 1.19 1x32A11 LYS 7 HD2 -0.04 -0.03 0.04 -0.04 1.69 1.61 1x32A11 LYS 7 HD3 -0.03 0.11 -0.05 -0.04 1.68 1.67 1x32A11 LYS 7 HE2 -0.01 0.12 -0.04 -0.04 2.99 3.02 1x32A11 LYS 7 HE3 -0.02 -0.08 -0.09 -0.04 2.99 2.76 1x32A11 ILE 8 H -0.08 0.17 0.06 -0.55 8.25 7.85 1x32A11 ILE 8 HA -0.10 0.15 0.77 -0.75 4.18 4.24 1x32A11 ILE 8 HB -0.05 0.02 0.09 -0.04 1.89 1.91 1x32A11 ILE 8 HG12 -0.06 0.03 0.04 -0.04 1.49 1.45 1x32A11 ILE 8 HG13 -0.03 0.00 0.00 -0.04 1.21 1.14 1x32A11 ILE 8 HG23 -0.04 -0.01 0.12 -0.04 0.93 0.95 1x32A11 ILE 8 HD13 -0.06 0.04 -0.29 -0.04 0.88 0.53 1x32A11 ILE 9 H -0.18 0.26 0.19 -0.55 8.25 7.97 1x32A11 ILE 9 HA -0.41 0.16 0.87 -0.75 4.18 4.04 1x32A11 ILE 9 HB -0.50 0.01 0.06 -0.04 1.89 1.42 1x32A11 ILE 9 HG12 -0.22 0.13 0.09 -0.04 1.49 1.45 1x32A11 ILE 9 HG13 -0.23 0.04 -0.13 -0.04 1.21 0.85 1x32A11 ILE 9 HG23 -0.45 -0.08 -0.11 -0.04 0.93 0.24 1x32A11 ILE 9 HD13 -0.27 -0.01 -0.04 -0.04 0.88 0.52 1x32A11 GLY 10 H -0.74 0.40 0.21 -0.55 8.43 7.75 1x32A11 GLY 10 HA2 -0.17 0.16 0.73 -0.51 4.01 4.22 1x32A11 GLY 10 HA3 -0.14 0.08 0.26 -0.51 4.01 3.70 1x32A11 SER 11 H -0.15 0.28 0.00 -0.55 8.46 8.04 1x32A11 SER 11 HA -0.44 0.06 0.89 -0.75 4.49 4.25 1x32A11 SER 11 HB2 -0.13 0.08 0.15 -0.04 3.95 4.02 1x32A11 SER 11 HB3 -0.24 -0.11 -0.15 -0.04 3.93 3.39 1x32A11 ARG 12 H -0.49 0.17 -0.33 -0.55 8.46 7.26 1x32A11 ARG 12 HA 0.09 0.20 0.39 -0.75 4.34 4.27 1x32A11 ARG 12 HB2 0.11 0.09 -0.19 -0.04 1.90 1.87 1x32A11 ARG 12 HB3 0.37 -0.02 -0.01 -0.04 1.80 2.10 1x32A11 ARG 12 HG2 0.22 0.07 -0.27 -0.04 1.67 1.65 1x32A11 ARG 12 HG3 0.12 0.03 -0.02 -0.04 1.67 1.75 1x32A11 ARG 12 HD2 0.20 -0.01 -0.05 -0.04 3.22 3.32 1x32A11 ARG 12 HD3 0.11 0.02 -0.05 -0.04 3.22 3.26 1x32A11 THR 13 H 0.19 0.05 -0.29 -0.55 8.28 7.68 1x32A11 THR 13 HA 0.62 0.33 0.99 -0.75 4.39 5.57 1x32A11 THR 13 HB 0.24 -0.16 -0.80 -0.04 4.32 3.56 1x32A11 THR 13 HG23 0.29 0.03 -0.08 -0.04 1.22 1.41 1x32A11 ALA 14 H 0.14 0.45 0.44 -0.55 8.40 8.88 1x32A11 ALA 14 HA 0.08 0.23 0.86 -0.75 4.34 4.76 1x32A11 ALA 14 HB3 0.06 -0.02 0.07 -0.04 1.41 1.48 1x32A11 GLY 15 H 0.07 0.43 0.30 -0.55 8.43 8.69 1x32A11 GLY 15 HA2 0.04 -0.01 0.17 -0.51 4.01 3.71 1x32A11 GLY 15 HA3 0.04 0.31 0.88 -0.51 4.01 4.73 1x32A11 GLU 16 H 0.04 0.13 -0.10 -0.55 8.60 8.13 1x32A11 GLU 16 HA 0.02 0.14 0.40 -0.75 4.29 4.09 1x32A11 GLU 16 HB2 0.02 0.05 0.10 -0.04 2.09 2.21 1x32A11 GLU 16 HB3 0.03 -0.10 0.11 -0.04 1.99 1.99 1x32A11 GLU 16 HG2 0.01 0.05 0.08 -0.04 2.34 2.44 1x32A11 GLU 16 HG3 0.01 0.01 0.01 -0.04 2.34 2.34 1x32A11 GLY 17 H 0.04 -0.24 -0.22 -0.55 8.43 7.47 1x32A11 GLY 17 HA2 0.02 0.24 0.80 -0.51 4.01 4.56 1x32A11 GLY 17 HA3 0.03 0.13 0.40 -0.51 4.01 4.05 1x32A11 ALA 18 H 0.07 0.04 0.22 -0.55 8.40 8.18 1x32A11 ALA 18 HA 0.07 0.22 1.03 -0.75 4.34 4.90 1x32A11 ALA 18 HB3 0.14 0.03 0.08 -0.04 1.41 1.62 1x32A11 MET 19 H 0.08 0.16 0.14 -0.55 8.47 8.31 1x32A11 MET 19 HA 0.13 -0.17 0.62 -0.75 4.52 4.35 1x32A11 MET 19 HB2 0.05 0.03 -0.25 -0.04 2.15 1.94 1x32A11 MET 19 HB3 0.04 0.12 0.03 -0.04 2.03 2.18 1x32A11 MET 19 HG2 0.08 -0.05 -0.09 -0.04 2.63 2.53 1x32A11 MET 19 HG3 0.06 -0.00 -0.70 -0.04 2.56 1.88 1x32A11 MET 19 HE3 0.03 -0.00 -0.04 -0.04 2.10 2.04 1x32A11 GLU 20 H 0.08 0.08 -0.13 -0.55 8.60 8.08 1x32A11 GLU 20 HA -0.13 0.10 0.39 -0.75 4.29 3.89 1x32A11 GLU 20 HB2 0.08 0.02 -0.08 -0.04 2.09 2.06 1x32A11 GLU 20 HB3 -0.06 -0.05 0.16 -0.04 1.99 2.00 1x32A11 GLU 20 HG2 -0.02 0.37 -0.24 -0.04 2.34 2.41 1x32A11 GLU 20 HG3 0.03 -0.16 -0.40 -0.04 2.34 1.76 1x32A11 TYR 21 H -0.26 0.13 0.20 -0.55 8.29 7.81 1x32A11 TYR 21 HA 0.05 -0.12 0.78 -0.75 4.56 4.51 1x32A11 TYR 21 HB2 -1.79 -0.03 0.18 -0.04 3.06 1.38 1x32A11 TYR 21 HB3 -1.72 -0.16 -0.08 -0.04 2.98 0.98 1x32A11 TYR 21 HD2 -0.44 0.06 -0.20 -0.04 7.15 6.53 1x32A11 TYR 21 HE2 0.15 0.03 -0.05 -0.04 6.85 6.93 1x32A11 LEU 22 H -0.39 0.14 0.17 -0.55 8.37 7.75 1x32A11 LEU 22 HA -0.85 0.13 1.28 -0.75 4.35 4.15 1x32A11 LEU 22 HB2 -0.61 -0.06 -0.01 -0.04 1.64 0.92 1x32A11 LEU 22 HB3 -0.48 0.02 -0.09 -0.04 1.64 1.05 1x32A11 LEU 22 HG -0.56 -0.06 0.18 -0.04 1.64 1.16 1x32A11 LEU 22 HD13 -0.43 -0.01 -0.05 -0.04 0.93 0.40 1x32A11 LEU 22 HD23 -0.19 0.01 0.01 -0.04 0.89 0.67 1x32A11 ILE 23 H -0.72 0.28 0.16 -0.55 8.25 7.42 1x32A11 ILE 23 HA -0.54 0.12 0.27 -0.75 4.18 3.27 1x32A11 ILE 23 HB -0.06 -0.22 0.25 -0.04 1.89 1.82 1x32A11 ILE 23 HG12 -0.38 0.09 0.02 -0.04 1.49 1.19 1x32A11 ILE 23 HG13 -0.25 -0.12 -0.14 -0.04 1.21 0.65 1x32A11 ILE 23 HG23 0.01 0.06 0.15 -0.04 0.93 1.12 1x32A11 ILE 23 HD13 -0.11 -0.01 -0.06 -0.04 0.88 0.67 1x32A11 GLU 24 H -0.79 0.02 -0.76 -0.55 8.60 6.52 1x32A11 GLU 24 HA -0.25 0.01 0.47 -0.75 4.29 3.77 1x32A11 GLU 24 HB2 -0.27 -0.05 0.02 -0.04 2.09 1.75 1x32A11 GLU 24 HB3 -0.35 0.03 0.09 -0.04 1.99 1.71 1x32A11 GLU 24 HG2 -0.12 0.05 0.09 -0.04 2.34 2.32 1x32A11 GLU 24 HG3 -0.11 0.02 0.01 -0.04 2.34 2.22 1x32A11 TRP 25 H -0.10 0.63 0.25 -0.55 7.97 8.20 1x32A11 TRP 25 HA 0.03 0.24 0.61 -0.75 4.62 4.75 1x32A11 TRP 25 HB2 0.16 -0.06 0.12 -0.04 3.23 3.41 1x32A11 TRP 25 HB3 -0.09 0.19 -0.14 -0.04 3.23 3.15 1x32A11 TRP 25 HD1 0.24 -0.20 -0.16 -0.04 7.22 7.05 1x32A11 TRP 25 HE1 0.16 -0.20 -0.07 -0.04 10.20 10.05 1x32A11 TRP 25 HE3 -0.17 -0.10 -0.70 -0.04 7.59 6.58 1x32A11 TRP 25 HZ2 0.13 -0.05 -0.05 -0.04 7.44 7.42 1x32A11 TRP 25 HZ3 -0.11 -0.13 -0.07 -0.04 7.13 6.78 1x32A11 TRP 25 HH2 0.01 -0.23 -0.04 -0.04 7.19 6.89 1x32A11 LYS 26 H 0.15 0.11 0.07 -0.55 8.42 8.19 1x32A11 LYS 26 HA 0.11 0.08 0.29 -0.75 4.32 4.05 1x32A11 LYS 26 HB2 0.18 0.19 -0.06 -0.04 1.87 2.14 1x32A11 LYS 26 HB3 0.10 0.04 0.17 -0.04 1.79 2.06 1x32A11 LYS 26 HG2 0.07 0.03 -0.01 -0.04 1.46 1.50 1x32A11 LYS 26 HG3 0.11 -0.07 -0.23 -0.04 1.46 1.23 1x32A11 LYS 26 HD2 0.07 0.01 -0.02 -0.04 1.69 1.71 1x32A11 LYS 26 HD3 0.06 0.00 -0.05 -0.04 1.68 1.66 1x32A11 LYS 26 HE2 0.13 0.04 -0.08 -0.04 2.99 3.05 1x32A11 LYS 26 HE3 0.08 0.00 -0.03 -0.04 2.99 3.00 1x32A11 ASP 27 H 0.37 0.02 -0.20 -0.55 8.40 8.04 1x32A11 ASP 27 HA 0.28 -0.11 0.17 -0.75 4.63 4.22 1x32A11 ASP 27 HB2 0.04 -0.04 0.16 -0.04 2.71 2.83 1x32A11 ASP 27 HB3 0.09 0.10 0.09 -0.04 2.70 2.94 1x32A11 GLY 28 H 0.25 0.24 -0.79 -0.55 8.43 7.58 1x32A11 GLY 28 HA2 -0.10 0.09 0.34 -0.51 4.01 3.83 1x32A11 GLY 28 HA3 -0.23 0.01 0.24 -0.51 4.01 3.52 1x32A11 HIS 29 H -2.10 0.08 -0.37 -0.55 8.41 5.48 1x32A11 HIS 29 HA -0.53 0.22 0.80 -0.75 4.63 4.37 1x32A11 HIS 29 HB2 -0.78 0.06 -0.19 -0.04 3.26 2.31 1x32A11 HIS 29 HB3 -0.87 -0.11 0.01 -0.04 3.20 2.19 1x32A11 HIS 29 HD2 -0.55 0.07 -0.01 -0.04 6.97 6.43 1x32A11 HIS 29 HE1 -0.35 0.04 -0.07 -0.04 7.75 7.33 1x32A11 SER 30 H -0.38 0.26 -0.14 -0.55 8.46 7.66 1x32A11 SER 30 HA -0.09 0.08 0.28 -0.75 4.49 4.01 1x32A11 SER 30 HB2 -0.20 0.01 -0.23 -0.04 3.95 3.50 1x32A11 SER 30 HB3 -0.07 0.06 -0.11 -0.04 3.93 3.77 1x32A11 PRO 31 HA 0.73 -0.11 0.41 -0.51 4.44 4.95 1x32A11 PRO 31 HB2 0.25 0.19 0.25 -0.04 2.28 2.93 1x32A11 PRO 31 HB3 0.22 -0.35 0.30 -0.04 2.02 2.15 1x32A11 PRO 31 HG2 0.11 0.17 0.03 -0.04 2.03 2.30 1x32A11 PRO 31 HG3 0.12 -0.10 -0.23 -0.04 2.03 1.78 1x32A11 PRO 31 HD2 0.05 0.15 0.13 -0.04 3.68 3.97 1x32A11 PRO 31 HD3 0.19 0.02 0.09 -0.04 3.65 3.92 1x32A11 SER 32 H 0.84 0.05 0.25 -0.55 8.46 9.05 1x32A11 SER 32 HA 0.33 0.18 0.79 -0.75 4.49 5.04 1x32A11 SER 32 HB2 0.10 0.41 0.15 -0.04 3.95 4.58 1x32A11 SER 32 HB3 -0.13 -0.01 0.12 -0.04 3.93 3.87 1x32A11 TRP 33 H 0.42 0.19 0.11 -0.55 7.97 8.14 1x32A11 TRP 33 HA 0.55 0.10 1.13 -0.75 4.62 5.64 1x32A11 TRP 33 HB2 -0.08 0.05 0.10 -0.04 3.23 3.26 1x32A11 TRP 33 HB3 0.04 -0.04 0.25 -0.04 3.23 3.44 1x32A11 TRP 33 HD1 0.08 -0.14 -0.15 -0.04 7.22 6.96 1x32A11 TRP 33 HE1 0.05 0.24 -0.40 -0.04 10.20 10.05 1x32A11 TRP 33 HE3 -1.35 0.01 -0.01 -0.04 7.59 6.20 1x32A11 TRP 33 HZ2 0.04 0.22 0.04 -0.04 7.44 7.70 1x32A11 TRP 33 HZ3 -0.56 0.01 -0.03 -0.04 7.13 6.51 1x32A11 TRP 33 HH2 0.02 -0.01 -0.06 -0.04 7.19 7.10 1x32A11 VAL 34 H 0.48 0.21 -0.16 -0.55 8.24 8.21 1x32A11 VAL 34 HA 0.17 0.05 0.60 -0.75 4.13 4.20 1x32A11 VAL 34 HB -0.10 0.01 -0.56 -0.04 2.12 1.43 1x32A11 VAL 34 HG13 -0.19 -0.10 -0.68 -0.04 0.97 -0.04 1x32A11 VAL 34 HG23 0.08 0.01 -0.06 -0.04 0.95 0.94 1x32A11 PRO 35 HA 0.07 0.09 0.32 -0.51 4.44 4.41 1x32A11 PRO 35 HB2 0.02 0.22 0.23 -0.04 2.28 2.71 1x32A11 PRO 35 HB3 0.04 -0.04 0.12 -0.04 2.02 2.10 1x32A11 PRO 35 HG2 0.00 0.02 0.13 -0.04 2.03 2.14 1x32A11 PRO 35 HG3 0.03 0.33 0.37 -0.04 2.03 2.72 1x32A11 PRO 35 HD2 0.05 0.21 0.17 -0.04 3.68 4.06 1x32A11 PRO 35 HD3 0.09 -0.35 0.37 -0.04 3.65 3.72 1x32A11 SER 36 H 0.32 0.29 0.22 -0.55 8.46 8.75 1x32A11 SER 36 HA 0.24 0.04 0.30 -0.75 4.49 4.31 1x32A11 SER 36 HB2 0.04 0.31 0.13 -0.04 3.95 4.38 1x32A11 SER 36 HB3 0.06 0.03 0.18 -0.04 3.93 4.15 1x32A11 SER 37 H -0.01 -0.11 -0.82 -0.55 8.46 6.97 1x32A11 SER 37 HA -0.91 0.14 0.32 -0.75 4.49 3.29 1x32A11 SER 37 HB2 -0.50 -0.26 -0.15 -0.04 3.95 3.00 1x32A11 SER 37 HB3 -1.03 0.02 0.09 -0.04 3.93 2.97 1x32A11 TYR 38 H -0.64 0.22 -0.18 -0.55 8.29 7.15 1x32A11 TYR 38 HA -0.43 -0.04 0.30 -0.75 4.56 3.63 1x32A11 TYR 38 HB2 -0.21 -0.03 -0.07 -0.04 3.06 2.71 1x32A11 TYR 38 HB3 -0.52 0.29 0.15 -0.04 2.98 2.85 1x32A11 TYR 38 HD2 -0.95 0.05 -0.16 -0.04 7.15 6.04 1x32A11 TYR 38 HE2 -0.20 0.04 -0.09 -0.04 6.85 6.56 1x32A11 ILE 39 H 0.05 0.15 -0.06 -0.55 8.25 7.84 1x32A11 ILE 39 HA 0.21 0.23 0.49 -0.75 4.18 4.36 1x32A11 ILE 39 HB 0.03 0.23 -0.13 -0.04 1.89 1.97 1x32A11 ILE 39 HG12 0.07 0.03 -0.22 -0.04 1.49 1.33 1x32A11 ILE 39 HG13 0.05 -0.14 -0.03 -0.04 1.21 1.04 1x32A11 ILE 39 HG23 -0.03 -0.04 -0.73 -0.04 0.93 0.08 1x32A11 ILE 39 HD13 0.04 -0.02 -0.46 -0.04 0.88 0.39 1x32A11 ALA 40 H 0.14 0.13 -0.07 -0.55 8.40 8.05 1x32A11 ALA 40 HA 0.10 -0.02 0.35 -0.75 4.34 4.02 1x32A11 ALA 40 HB3 0.12 0.03 0.11 -0.04 1.41 1.63 1x32A11 ALA 41 H 0.07 0.03 0.45 -0.55 8.40 8.41 1x32A11 ALA 41 HA 0.05 -0.01 0.28 -0.75 4.34 3.91 1x32A11 ALA 41 HB3 0.07 0.03 0.09 -0.04 1.41 1.56 1x32A11 ASP 42 H 0.04 -0.10 0.22 -0.55 8.40 8.01 1x32A11 ASP 42 HA 0.02 -0.06 0.45 -0.75 4.63 4.28 1x32A11 ASP 42 HB2 -0.00 0.21 0.05 -0.04 2.71 2.93 1x32A11 ASP 42 HB3 0.00 0.02 0.12 -0.04 2.70 2.80 1x32A11 VAL 43 H 0.02 0.03 0.11 -0.55 8.24 7.85 1x32A11 VAL 43 HA -0.02 0.19 0.58 -0.75 4.13 4.13 1x32A11 VAL 43 HB -0.02 0.05 0.15 -0.04 2.12 2.27 1x32A11 VAL 43 HG13 -0.07 -0.00 0.13 -0.04 0.97 0.98 1x32A11 VAL 43 HG23 -0.04 0.11 -0.43 -0.04 0.95 0.54 1x32A11 VAL 44 H -0.02 0.31 0.15 -0.55 8.24 8.13 1x32A11 VAL 44 HA 0.01 0.23 0.76 -0.75 4.13 4.38 1x32A11 VAL 44 HB 0.01 0.11 -0.03 -0.04 2.12 2.16 1x32A11 VAL 44 HG13 -0.01 -0.01 0.04 -0.04 0.97 0.95 1x32A11 VAL 44 HG23 0.01 0.03 -0.03 -0.04 0.95 0.92 1x32A11 SER 45 H 0.00 0.23 0.20 -0.55 8.46 8.36 1x32A11 SER 45 HA -0.01 0.05 0.38 -0.75 4.49 4.15 1x32A11 SER 45 HB2 0.00 -0.05 -0.07 -0.04 3.95 3.80 1x32A11 SER 45 HB3 -0.01 0.23 0.01 -0.04 3.93 4.12 1x32A11 GLU 46 H -0.03 0.01 -0.69 -0.55 8.60 7.34 1x32A11 GLU 46 HA -0.12 -0.07 0.30 -0.75 4.29 3.65 1x32A11 GLU 46 HB2 -0.03 0.31 -0.05 -0.04 2.09 2.28 1x32A11 GLU 46 HB3 -0.02 0.01 -0.18 -0.04 1.99 1.76 1x32A11 GLU 46 HG2 0.03 0.07 -0.09 -0.04 2.34 2.31 1x32A11 GLU 46 HG3 0.01 -0.05 0.11 -0.04 2.34 2.37 1x32A11 TYR 47 H 0.14 0.09 0.07 -0.55 8.29 8.03 1x32A11 TYR 47 HA -0.09 -0.01 0.38 -0.75 4.56 4.09 1x32A11 TYR 47 HB2 0.03 0.08 0.00 -0.04 3.06 3.13 1x32A11 TYR 47 HB3 -0.03 -0.02 0.05 -0.04 2.98 2.93 1x32A11 TYR 47 HD2 -0.22 -0.08 -0.16 -0.04 7.15 6.64 1x32A11 TYR 47 HE2 -0.16 0.07 -0.11 -0.04 6.85 6.61