============================================================================= 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 -2.667 4.574 3.820 -99.200 -91.000 TRP 25 1.040 -3.223 -2.461 -1.574 -99.200 -91.000 TRP6 25 1.020 -1.477 -0.925 -1.223 -99.200 -91.000 HIS 29 0.900 2.571 -9.043 2.895 -99.200 -91.000 TRP 33 1.040 2.186 4.869 3.946 -99.200 -91.000 TRP6 33 1.020 0.575 6.411 4.730 -99.200 -91.000 TYR 38 0.840 -0.501 -5.767 -1.285 -99.200 -91.000 TYR 47 0.840 5.645 -10.095 2.258 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x32A7 GLY 1 HA2 0.10 -0.01 0.16 -0.51 4.01 3.76 1x32A7 GLY 1 HA3 0.08 -0.09 0.17 -0.51 4.01 3.66 1x32A7 SER 2 H 0.06 0.03 0.08 -0.55 8.46 8.08 1x32A7 SER 2 HA 0.05 0.02 0.35 -0.75 4.49 4.16 1x32A7 SER 2 HB2 0.02 -0.18 0.18 -0.04 3.95 3.93 1x32A7 SER 2 HB3 0.03 -0.01 -0.02 -0.04 3.93 3.89 1x32A7 GLY 3 H 0.04 0.09 0.18 -0.55 8.43 8.20 1x32A7 GLY 3 HA2 0.07 -0.09 0.44 -0.51 4.01 3.92 1x32A7 GLY 3 HA3 0.14 0.30 0.73 -0.51 4.01 4.67 1x32A7 GLU 4 H 0.20 0.11 0.20 -0.55 8.60 8.57 1x32A7 GLU 4 HA 0.22 -0.06 0.29 -0.75 4.29 3.99 1x32A7 GLU 4 HB2 0.12 -0.05 0.02 -0.04 2.09 2.14 1x32A7 GLU 4 HB3 0.08 0.22 -0.37 -0.04 1.99 1.88 1x32A7 GLU 4 HG2 0.05 0.05 0.01 -0.04 2.34 2.41 1x32A7 GLU 4 HG3 0.07 -0.01 0.10 -0.04 2.34 2.46 1x32A7 VAL 5 H 0.03 -0.13 -0.55 -0.55 8.24 7.04 1x32A7 VAL 5 HA 0.02 0.21 0.55 -0.75 4.13 4.15 1x32A7 VAL 5 HB -0.02 -0.14 -0.01 -0.04 2.12 1.91 1x32A7 VAL 5 HG13 -0.01 0.03 -0.14 -0.04 0.97 0.81 1x32A7 VAL 5 HG23 0.01 0.00 -0.03 -0.04 0.95 0.90 1x32A7 ASN 6 H -0.05 -0.15 -0.01 -0.55 8.53 7.77 1x32A7 ASN 6 HA -0.11 -0.15 0.35 -0.75 4.76 4.10 1x32A7 ASN 6 HB2 0.00 0.01 -0.21 -0.04 2.88 2.65 1x32A7 ASN 6 HB3 -0.01 0.30 0.39 -0.04 2.79 3.43 1x32A7 ASN 6 HD21 -0.04 0.20 -0.06 -0.04 7.03 7.10 1x32A7 ASN 6 HD22 -0.04 -0.01 0.05 -0.04 7.74 7.70 1x32A7 LYS 7 H -0.13 0.02 0.07 -0.55 8.42 7.82 1x32A7 LYS 7 HA -0.08 0.20 0.57 -0.75 4.32 4.26 1x32A7 LYS 7 HB2 -0.06 -0.05 0.16 -0.04 1.87 1.88 1x32A7 LYS 7 HB3 -0.05 0.15 -0.26 -0.04 1.79 1.59 1x32A7 LYS 7 HG2 -0.09 -0.13 -0.05 -0.04 1.46 1.15 1x32A7 LYS 7 HG3 -0.08 -0.01 0.06 -0.04 1.46 1.39 1x32A7 LYS 7 HD2 -0.03 0.04 -0.03 -0.04 1.69 1.62 1x32A7 LYS 7 HD3 -0.03 0.02 -0.15 -0.04 1.68 1.48 1x32A7 LYS 7 HE2 -0.03 -0.13 -0.02 -0.04 2.99 2.76 1x32A7 LYS 7 HE3 -0.04 0.05 -0.03 -0.04 2.99 2.94 1x32A7 ILE 8 H -0.08 0.10 0.11 -0.55 8.25 7.83 1x32A7 ILE 8 HA -0.11 0.05 0.37 -0.75 4.18 3.73 1x32A7 ILE 8 HB -0.07 0.02 0.13 -0.04 1.89 1.94 1x32A7 ILE 8 HG12 -0.08 0.01 0.05 -0.04 1.49 1.43 1x32A7 ILE 8 HG13 -0.06 0.03 -0.03 -0.04 1.21 1.11 1x32A7 ILE 8 HG23 -0.09 -0.02 -0.05 -0.04 0.93 0.73 1x32A7 ILE 8 HD13 -0.12 -0.01 -0.33 -0.04 0.88 0.37 1x32A7 ILE 9 H -0.17 0.18 0.15 -0.55 8.25 7.87 1x32A7 ILE 9 HA -0.39 0.05 0.74 -0.75 4.18 3.83 1x32A7 ILE 9 HB -0.45 0.05 -0.14 -0.04 1.89 1.31 1x32A7 ILE 9 HG12 -0.21 -0.05 0.12 -0.04 1.49 1.31 1x32A7 ILE 9 HG13 -0.27 0.02 -0.05 -0.04 1.21 0.86 1x32A7 ILE 9 HG23 -0.49 0.06 -0.48 -0.04 0.93 -0.02 1x32A7 ILE 9 HD13 -0.19 -0.07 -0.06 -0.04 0.88 0.52 1x32A7 GLY 10 H -0.54 0.16 0.18 -0.55 8.43 7.68 1x32A7 GLY 10 HA2 -0.17 0.22 0.90 -0.51 4.01 4.44 1x32A7 GLY 10 HA3 -0.17 0.08 0.31 -0.51 4.01 3.73 1x32A7 SER 11 H -0.13 0.25 0.04 -0.55 8.46 8.08 1x32A7 SER 11 HA -0.40 0.03 0.71 -0.75 4.49 4.08 1x32A7 SER 11 HB2 -0.26 -0.26 0.16 -0.04 3.95 3.55 1x32A7 SER 11 HB3 -0.20 0.08 -0.13 -0.04 3.93 3.64 1x32A7 ARG 12 H -0.19 0.20 -0.30 -0.55 8.46 7.62 1x32A7 ARG 12 HA 0.14 0.20 0.38 -0.75 4.34 4.30 1x32A7 ARG 12 HB2 0.20 0.05 -0.03 -0.04 1.90 2.09 1x32A7 ARG 12 HB3 0.13 0.10 -0.10 -0.04 1.80 1.88 1x32A7 ARG 12 HG2 0.40 -0.14 -0.11 -0.04 1.67 1.77 1x32A7 ARG 12 HG3 0.57 0.07 0.05 -0.04 1.67 2.33 1x32A7 ARG 12 HD2 0.18 0.04 -0.04 -0.04 3.22 3.36 1x32A7 ARG 12 HD3 0.15 -0.02 -0.09 -0.04 3.22 3.22 1x32A7 THR 13 H 0.23 0.02 -0.21 -0.55 8.28 7.77 1x32A7 THR 13 HA 0.53 0.31 0.97 -0.75 4.39 5.46 1x32A7 THR 13 HB 0.24 -0.03 -0.53 -0.04 4.32 3.96 1x32A7 THR 13 HG23 0.27 0.03 -0.07 -0.04 1.22 1.42 1x32A7 ALA 14 H 0.14 0.35 0.43 -0.55 8.40 8.78 1x32A7 ALA 14 HA 0.07 0.22 0.89 -0.75 4.34 4.77 1x32A7 ALA 14 HB3 0.05 -0.01 0.06 -0.04 1.41 1.48 1x32A7 GLY 15 H 0.08 0.70 0.27 -0.55 8.43 8.93 1x32A7 GLY 15 HA2 0.05 0.01 0.19 -0.51 4.01 3.75 1x32A7 GLY 15 HA3 0.04 0.30 0.89 -0.51 4.01 4.73 1x32A7 GLU 16 H 0.04 0.15 -0.23 -0.55 8.60 8.02 1x32A7 GLU 16 HA 0.02 0.11 0.37 -0.75 4.29 4.04 1x32A7 GLU 16 HB2 0.02 0.04 0.07 -0.04 2.09 2.19 1x32A7 GLU 16 HB3 0.03 -0.05 0.05 -0.04 1.99 1.98 1x32A7 GLU 16 HG2 0.02 -0.01 -0.20 -0.04 2.34 2.11 1x32A7 GLU 16 HG3 0.02 0.02 0.06 -0.04 2.34 2.40 1x32A7 GLY 17 H 0.05 -0.15 -0.38 -0.55 8.43 7.41 1x32A7 GLY 17 HA2 0.03 0.11 0.56 -0.51 4.01 4.20 1x32A7 GLY 17 HA3 0.04 -0.00 -0.13 -0.51 4.01 3.41 1x32A7 ALA 18 H 0.07 -0.02 0.25 -0.55 8.40 8.15 1x32A7 ALA 18 HA 0.09 0.20 0.99 -0.75 4.34 4.86 1x32A7 ALA 18 HB3 0.14 0.05 0.16 -0.04 1.41 1.72 1x32A7 MET 19 H 0.11 0.21 0.11 -0.55 8.47 8.35 1x32A7 MET 19 HA 0.17 -0.20 0.60 -0.75 4.52 4.33 1x32A7 MET 19 HB2 0.07 0.04 -0.31 -0.04 2.15 1.91 1x32A7 MET 19 HB3 0.06 0.12 0.08 -0.04 2.03 2.25 1x32A7 MET 19 HG2 0.09 0.00 -0.03 -0.04 2.63 2.65 1x32A7 MET 19 HG3 0.09 -0.18 -0.30 -0.04 2.56 2.14 1x32A7 MET 19 HE3 0.04 0.01 -0.02 -0.04 2.10 2.09 1x32A7 GLU 20 H 0.14 0.15 -0.14 -0.55 8.60 8.21 1x32A7 GLU 20 HA -0.09 0.04 0.40 -0.75 4.29 3.89 1x32A7 GLU 20 HB2 0.07 0.16 0.06 -0.04 2.09 2.35 1x32A7 GLU 20 HB3 -0.10 0.05 0.16 -0.04 1.99 2.06 1x32A7 GLU 20 HG2 0.00 0.40 -0.46 -0.04 2.34 2.24 1x32A7 GLU 20 HG3 0.05 -0.23 -0.37 -0.04 2.34 1.75 1x32A7 TYR 21 H -0.32 0.16 0.26 -0.55 8.29 7.84 1x32A7 TYR 21 HA -0.28 -0.20 1.09 -0.75 4.56 4.41 1x32A7 TYR 21 HB2 -3.36 0.05 -0.10 -0.04 3.06 -0.38 1x32A7 TYR 21 HB3 -1.46 -0.17 -0.18 -0.04 2.98 1.12 1x32A7 TYR 21 HD2 -0.56 0.05 -0.08 -0.04 7.15 6.51 1x32A7 TYR 21 HE2 0.09 0.02 -0.07 -0.04 6.85 6.86 1x32A7 LEU 22 H -0.88 0.78 0.46 -0.55 8.37 8.18 1x32A7 LEU 22 HA -0.77 0.23 0.72 -0.75 4.35 3.78 1x32A7 LEU 22 HB2 -1.47 0.01 0.29 -0.04 1.64 0.43 1x32A7 LEU 22 HB3 -0.70 -0.15 0.27 -0.04 1.64 1.02 1x32A7 LEU 22 HG -0.43 -0.05 0.15 -0.04 1.64 1.28 1x32A7 LEU 22 HD13 -0.40 0.03 0.09 -0.04 0.93 0.61 1x32A7 LEU 22 HD23 -0.31 0.06 -0.08 -0.04 0.89 0.52 1x32A7 ILE 23 H -0.44 0.11 0.25 -0.55 8.25 7.61 1x32A7 ILE 23 HA -1.00 -0.03 0.35 -0.75 4.18 2.75 1x32A7 ILE 23 HB -0.32 0.04 0.22 -0.04 1.89 1.79 1x32A7 ILE 23 HG12 -0.02 -0.31 0.17 -0.04 1.49 1.30 1x32A7 ILE 23 HG13 -0.01 0.06 0.31 -0.04 1.21 1.52 1x32A7 ILE 23 HG23 -0.08 -0.00 -0.05 -0.04 0.93 0.75 1x32A7 ILE 23 HD13 -0.14 0.13 0.09 -0.04 0.88 0.91 1x32A7 GLU 24 H -0.40 0.04 0.09 -0.55 8.60 7.78 1x32A7 GLU 24 HA -0.25 0.03 0.41 -0.75 4.29 3.73 1x32A7 GLU 24 HB2 -0.60 0.13 -0.22 -0.04 2.09 1.36 1x32A7 GLU 24 HB3 -0.43 -0.03 0.36 -0.04 1.99 1.85 1x32A7 GLU 24 HG2 -0.16 -0.01 0.02 -0.04 2.34 2.15 1x32A7 GLU 24 HG3 -0.22 -0.01 0.04 -0.04 2.34 2.11 1x32A7 TRP 25 H -0.71 0.88 -0.12 -0.55 7.97 7.47 1x32A7 TRP 25 HA -0.03 0.12 0.32 -0.75 4.62 4.28 1x32A7 TRP 25 HB2 0.06 -0.27 0.01 -0.04 3.23 2.99 1x32A7 TRP 25 HB3 -0.24 0.13 -0.10 -0.04 3.23 2.98 1x32A7 TRP 25 HD1 0.18 -0.34 -0.27 -0.04 7.22 6.74 1x32A7 TRP 25 HE1 0.12 -0.16 0.06 -0.04 10.20 10.17 1x32A7 TRP 25 HE3 -0.30 -0.25 -0.27 -0.04 7.59 6.73 1x32A7 TRP 25 HZ2 0.06 0.10 0.17 -0.04 7.44 7.73 1x32A7 TRP 25 HZ3 -0.17 -0.14 -0.32 -0.04 7.13 6.47 1x32A7 TRP 25 HH2 -0.05 -0.34 -0.06 -0.04 7.19 6.70 1x32A7 LYS 26 H 0.41 0.12 -0.01 -0.55 8.42 8.38 1x32A7 LYS 26 HA 0.19 0.29 0.79 -0.75 4.32 4.83 1x32A7 LYS 26 HB2 0.15 -0.04 0.12 -0.04 1.87 2.07 1x32A7 LYS 26 HB3 0.10 0.06 0.13 -0.04 1.79 2.04 1x32A7 LYS 26 HG2 0.07 0.01 -0.02 -0.04 1.46 1.49 1x32A7 LYS 26 HG3 0.09 0.12 -0.12 -0.04 1.46 1.51 1x32A7 LYS 26 HD2 0.15 -0.19 -0.32 -0.04 1.69 1.29 1x32A7 LYS 26 HD3 0.12 -0.02 -0.02 -0.04 1.68 1.72 1x32A7 LYS 26 HE2 0.06 -0.01 -0.04 -0.04 2.99 2.95 1x32A7 LYS 26 HE3 0.05 -0.02 -0.03 -0.04 2.99 2.95 1x32A7 ASP 27 H 0.58 0.15 -0.42 -0.55 8.40 8.17 1x32A7 ASP 27 HA 0.24 -0.04 0.12 -0.75 4.63 4.19 1x32A7 ASP 27 HB2 0.02 -0.00 0.11 -0.04 2.71 2.80 1x32A7 ASP 27 HB3 0.14 -0.04 0.02 -0.04 2.70 2.78 1x32A7 GLY 28 H 0.28 -0.12 -0.66 -0.55 8.43 7.39 1x32A7 GLY 28 HA2 -0.10 0.14 0.30 -0.51 4.01 3.84 1x32A7 GLY 28 HA3 -0.12 -0.04 0.19 -0.51 4.01 3.54 1x32A7 HIS 29 H -3.69 0.04 -0.38 -0.55 8.41 3.83 1x32A7 HIS 29 HA -0.55 0.22 0.87 -0.75 4.63 4.41 1x32A7 HIS 29 HB2 -0.44 -0.01 -0.13 -0.04 3.26 2.64 1x32A7 HIS 29 HB3 -0.59 -0.01 0.11 -0.04 3.20 2.67 1x32A7 HIS 29 HD2 -0.39 0.03 0.00 -0.04 6.97 6.56 1x32A7 HIS 29 HE1 -0.67 0.04 -0.11 -0.04 7.75 6.97 1x32A7 SER 30 H -0.49 0.22 -0.12 -0.55 8.46 7.53 1x32A7 SER 30 HA -0.22 0.06 0.29 -0.75 4.49 3.87 1x32A7 SER 30 HB2 -0.49 -0.02 -0.07 -0.04 3.95 3.33 1x32A7 SER 30 HB3 -0.40 0.05 -0.17 -0.04 3.93 3.36 1x32A7 PRO 31 HA 0.47 -0.12 0.36 -0.51 4.44 4.65 1x32A7 PRO 31 HB2 0.19 0.20 0.07 -0.04 2.28 2.71 1x32A7 PRO 31 HB3 0.29 -0.30 0.16 -0.04 2.02 2.12 1x32A7 PRO 31 HG2 0.07 0.10 -0.05 -0.04 2.03 2.10 1x32A7 PRO 31 HG3 0.12 0.01 -0.31 -0.04 2.03 1.81 1x32A7 PRO 31 HD2 -0.05 0.11 0.11 -0.04 3.68 3.81 1x32A7 PRO 31 HD3 0.05 0.02 -0.00 -0.04 3.65 3.68 1x32A7 SER 32 H 0.52 0.05 0.26 -0.55 8.46 8.74 1x32A7 SER 32 HA 0.27 0.22 0.93 -0.75 4.49 5.16 1x32A7 SER 32 HB2 0.09 0.43 0.03 -0.04 3.95 4.45 1x32A7 SER 32 HB3 0.07 -0.10 0.07 -0.04 3.93 3.93 1x32A7 TRP 33 H 0.39 0.13 0.09 -0.55 7.97 8.03 1x32A7 TRP 33 HA 0.56 0.17 1.05 -0.75 4.62 5.65 1x32A7 TRP 33 HB2 -0.08 0.05 0.02 -0.04 3.23 3.18 1x32A7 TRP 33 HB3 0.04 -0.05 0.23 -0.04 3.23 3.41 1x32A7 TRP 33 HD1 0.09 -0.11 -0.21 -0.04 7.22 6.95 1x32A7 TRP 33 HE1 0.05 0.07 -0.67 -0.04 10.20 9.60 1x32A7 TRP 33 HE3 -1.28 0.05 -0.05 -0.04 7.59 6.27 1x32A7 TRP 33 HZ2 0.02 0.22 0.04 -0.04 7.44 7.68 1x32A7 TRP 33 HZ3 -0.66 0.03 -0.04 -0.04 7.13 6.41 1x32A7 TRP 33 HH2 -0.02 -0.02 -0.05 -0.04 7.19 7.05 1x32A7 VAL 34 H 0.54 0.35 -0.06 -0.55 8.24 8.53 1x32A7 VAL 34 HA 0.26 0.07 0.53 -0.75 4.13 4.23 1x32A7 VAL 34 HB 0.05 -0.06 -0.42 -0.04 2.12 1.65 1x32A7 VAL 34 HG13 -0.07 -0.06 -0.54 -0.04 0.97 0.26 1x32A7 VAL 34 HG23 0.14 0.06 0.02 -0.04 0.95 1.14 1x32A7 PRO 35 HA 0.10 0.04 0.47 -0.51 4.44 4.54 1x32A7 PRO 35 HB2 0.06 0.18 0.05 -0.04 2.28 2.53 1x32A7 PRO 35 HB3 0.07 -0.10 0.12 -0.04 2.02 2.06 1x32A7 PRO 35 HG2 0.05 -0.00 0.20 -0.04 2.03 2.23 1x32A7 PRO 35 HG3 0.06 0.39 0.26 -0.04 2.03 2.70 1x32A7 PRO 35 HD2 0.11 0.21 0.25 -0.04 3.68 4.21 1x32A7 PRO 35 HD3 0.13 -0.36 0.34 -0.04 3.65 3.72 1x32A7 SER 36 H 0.17 0.17 0.15 -0.55 8.46 8.41 1x32A7 SER 36 HA 0.26 0.07 0.31 -0.75 4.49 4.37 1x32A7 SER 36 HB2 0.04 -0.01 0.04 -0.04 3.95 3.98 1x32A7 SER 36 HB3 0.05 0.08 -0.25 -0.04 3.93 3.78 1x32A7 SER 37 H 0.17 0.00 -1.09 -0.55 8.46 7.00 1x32A7 SER 37 HA -1.04 0.03 0.39 -0.75 4.49 3.12 1x32A7 SER 37 HB2 -0.17 -0.18 -0.27 -0.04 3.95 3.30 1x32A7 SER 37 HB3 -0.19 -0.11 0.10 -0.04 3.93 3.70 1x32A7 TYR 38 H -0.19 0.13 -0.23 -0.55 8.29 7.45 1x32A7 TYR 38 HA -0.30 -0.03 0.31 -0.75 4.56 3.78 1x32A7 TYR 38 HB2 -0.14 0.11 0.12 -0.04 3.06 3.11 1x32A7 TYR 38 HB3 -0.48 0.12 0.11 -0.04 2.98 2.69 1x32A7 TYR 38 HD2 -0.70 0.04 -0.19 -0.04 7.15 6.26 1x32A7 TYR 38 HE2 -0.42 0.02 -0.15 -0.04 6.85 6.26 1x32A7 ILE 39 H 0.06 0.21 -0.11 -0.55 8.25 7.86 1x32A7 ILE 39 HA 0.16 0.26 0.61 -0.75 4.18 4.46 1x32A7 ILE 39 HB 0.08 0.25 -0.57 -0.04 1.89 1.60 1x32A7 ILE 39 HG12 0.07 -0.22 0.11 -0.04 1.49 1.41 1x32A7 ILE 39 HG13 0.05 0.01 -0.31 -0.04 1.21 0.92 1x32A7 ILE 39 HG23 0.03 0.01 -0.39 -0.04 0.93 0.53 1x32A7 ILE 39 HD13 0.09 0.11 -0.24 -0.04 0.88 0.79 1x32A7 ALA 40 H 0.11 0.17 -0.29 -0.55 8.40 7.85 1x32A7 ALA 40 HA 0.10 0.03 0.28 -0.75 4.34 4.00 1x32A7 ALA 40 HB3 0.09 0.03 0.08 -0.04 1.41 1.57 1x32A7 ALA 41 H 0.08 0.14 0.31 -0.55 8.40 8.38 1x32A7 ALA 41 HA 0.07 0.04 0.35 -0.75 4.34 4.03 1x32A7 ALA 41 HB3 0.14 0.03 -0.01 -0.04 1.41 1.53 1x32A7 ASP 42 H 0.07 0.42 0.18 -0.55 8.40 8.53 1x32A7 ASP 42 HA 0.03 0.27 1.03 -0.75 4.63 5.20 1x32A7 ASP 42 HB2 0.01 0.08 -0.02 -0.04 2.71 2.75 1x32A7 ASP 42 HB3 0.03 -0.11 0.24 -0.04 2.70 2.82 1x32A7 VAL 43 H 0.04 0.05 0.21 -0.55 8.24 7.99 1x32A7 VAL 43 HA 0.06 0.06 0.45 -0.75 4.13 3.95 1x32A7 VAL 43 HB 0.03 0.35 0.07 -0.04 2.12 2.52 1x32A7 VAL 43 HG13 0.02 0.01 -0.19 -0.04 0.97 0.77 1x32A7 VAL 43 HG23 0.04 -0.04 0.00 -0.04 0.95 0.91 1x32A7 VAL 44 H 0.03 0.00 0.17 -0.55 8.24 7.89 1x32A7 VAL 44 HA 0.03 0.13 0.33 -0.75 4.13 3.87 1x32A7 VAL 44 HB 0.01 -0.03 0.22 -0.04 2.12 2.28 1x32A7 VAL 44 HG13 0.01 0.02 0.11 -0.04 0.97 1.06 1x32A7 VAL 44 HG23 0.01 -0.06 0.06 -0.04 0.95 0.92 1x32A7 SER 45 H 0.02 0.14 0.12 -0.55 8.46 8.20 1x32A7 SER 45 HA 0.04 0.13 0.85 -0.75 4.49 4.76 1x32A7 SER 45 HB2 0.04 0.17 0.15 -0.04 3.95 4.27 1x32A7 SER 45 HB3 0.02 -0.03 0.16 -0.04 3.93 4.03 1x32A7 GLU 46 H 0.03 0.17 -0.43 -0.55 8.60 7.82 1x32A7 GLU 46 HA 0.02 -0.05 0.25 -0.75 4.29 3.76 1x32A7 GLU 46 HB2 0.01 0.32 -0.07 -0.04 2.09 2.32 1x32A7 GLU 46 HB3 0.01 -0.06 -0.17 -0.04 1.99 1.73 1x32A7 GLU 46 HG2 0.04 0.04 -0.12 -0.04 2.34 2.26 1x32A7 GLU 46 HG3 0.05 -0.01 0.08 -0.04 2.34 2.42 1x32A7 TYR 47 H 0.14 0.16 -0.04 -0.55 8.29 8.00 1x32A7 TYR 47 HA -0.14 0.07 0.29 -0.75 4.56 4.03 1x32A7 TYR 47 HB2 -0.31 0.34 0.16 -0.04 3.06 3.21 1x32A7 TYR 47 HB3 -0.22 -0.02 0.06 -0.04 2.98 2.77 1x32A7 TYR 47 HD2 -0.29 -0.05 -0.04 -0.04 7.15 6.73 1x32A7 TYR 47 HE2 -0.05 0.01 -0.07 -0.04 6.85 6.70