============================================================================= 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 -2.947 5.020 3.983 -99.200 -91.000 TRP 25 1.040 -2.962 -2.356 -1.179 -99.200 -91.000 TRP6 25 1.020 -1.365 -0.667 -0.819 -99.200 -91.000 HIS 29 0.900 2.267 -9.980 -0.862 -99.200 -91.000 TRP 33 1.040 1.915 5.408 4.313 -99.200 -91.000 TRP6 33 1.020 0.309 7.062 4.833 -99.200 -91.000 TYR 38 0.840 -0.074 -5.651 -1.132 -99.200 -91.000 TYR 47 0.840 6.154 -9.860 2.444 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x32A1 GLY 1 HA2 0.04 -0.08 0.18 -0.51 4.01 3.65 1x32A1 GLY 1 HA3 0.05 0.02 0.16 -0.51 4.01 3.73 1x32A1 SER 2 H 0.04 0.11 0.08 -0.55 8.46 8.15 1x32A1 SER 2 HA 0.04 -0.07 0.34 -0.75 4.49 4.05 1x32A1 SER 2 HB2 0.11 0.25 -0.01 -0.04 3.95 4.25 1x32A1 SER 2 HB3 0.11 -0.06 0.18 -0.04 3.93 4.12 1x32A1 GLY 3 H 0.06 0.19 -0.05 -0.55 8.43 8.09 1x32A1 GLY 3 HA2 0.13 -0.08 0.51 -0.51 4.01 4.07 1x32A1 GLY 3 HA3 0.15 0.24 0.23 -0.51 4.01 4.12 1x32A1 GLU 4 H 0.23 0.11 0.17 -0.55 8.60 8.56 1x32A1 GLU 4 HA 0.21 -0.11 0.28 -0.75 4.29 3.92 1x32A1 GLU 4 HB2 0.14 -0.02 -0.00 -0.04 2.09 2.17 1x32A1 GLU 4 HB3 0.09 0.25 -0.35 -0.04 1.99 1.95 1x32A1 GLU 4 HG2 0.06 0.05 0.07 -0.04 2.34 2.48 1x32A1 GLU 4 HG3 0.08 -0.06 0.02 -0.04 2.34 2.35 1x32A1 VAL 5 H 0.03 -0.11 -0.57 -0.55 8.24 7.04 1x32A1 VAL 5 HA 0.01 0.25 0.48 -0.75 4.13 4.12 1x32A1 VAL 5 HB -0.03 -0.17 0.01 -0.04 2.12 1.89 1x32A1 VAL 5 HG13 -0.01 0.03 -0.12 -0.04 0.97 0.82 1x32A1 VAL 5 HG23 0.02 0.01 -0.04 -0.04 0.95 0.90 1x32A1 ASN 6 H -0.06 -0.10 -0.01 -0.55 8.53 7.81 1x32A1 ASN 6 HA -0.13 -0.27 0.32 -0.75 4.76 3.93 1x32A1 ASN 6 HB2 -0.01 -0.08 -0.25 -0.04 2.88 2.49 1x32A1 ASN 6 HB3 -0.03 0.36 0.40 -0.04 2.79 3.48 1x32A1 ASN 6 HD21 -0.04 -0.28 0.03 -0.04 7.03 6.69 1x32A1 ASN 6 HD22 -0.05 0.11 0.01 -0.04 7.74 7.77 1x32A1 LYS 7 H -0.11 -0.08 -0.06 -0.55 8.42 7.62 1x32A1 LYS 7 HA -0.08 0.28 0.80 -0.75 4.32 4.57 1x32A1 LYS 7 HB2 -0.06 -0.04 0.15 -0.04 1.87 1.89 1x32A1 LYS 7 HB3 -0.05 0.09 -0.14 -0.04 1.79 1.65 1x32A1 LYS 7 HG2 -0.08 -0.18 -0.03 -0.04 1.46 1.14 1x32A1 LYS 7 HG3 -0.08 0.13 0.02 -0.04 1.46 1.48 1x32A1 LYS 7 HD2 -0.03 0.04 -0.04 -0.04 1.69 1.62 1x32A1 LYS 7 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.60 1x32A1 LYS 7 HE2 -0.04 -0.01 0.04 -0.04 2.99 2.94 1x32A1 LYS 7 HE3 -0.03 0.02 0.03 -0.04 2.99 2.97 1x32A1 ILE 8 H -0.08 0.10 0.10 -0.55 8.25 7.82 1x32A1 ILE 8 HA -0.11 0.06 0.37 -0.75 4.18 3.75 1x32A1 ILE 8 HB -0.06 0.02 0.13 -0.04 1.89 1.94 1x32A1 ILE 8 HG12 -0.05 0.02 -0.02 -0.04 1.49 1.40 1x32A1 ILE 8 HG13 -0.09 -0.01 -0.19 -0.04 1.21 0.88 1x32A1 ILE 8 HG23 -0.08 -0.01 -0.05 -0.04 0.93 0.75 1x32A1 ILE 8 HD13 -0.08 -0.03 0.06 -0.04 0.88 0.79 1x32A1 ILE 9 H -0.17 0.19 0.16 -0.55 8.25 7.89 1x32A1 ILE 9 HA -0.38 0.09 0.97 -0.75 4.18 4.11 1x32A1 ILE 9 HB -0.47 0.02 -0.06 -0.04 1.89 1.33 1x32A1 ILE 9 HG12 -0.21 -0.03 0.08 -0.04 1.49 1.29 1x32A1 ILE 9 HG13 -0.23 -0.02 -0.01 -0.04 1.21 0.90 1x32A1 ILE 9 HG23 -0.38 0.09 -0.42 -0.04 0.93 0.18 1x32A1 ILE 9 HD13 -0.27 0.01 -0.06 -0.04 0.88 0.52 1x32A1 GLY 10 H -0.51 0.15 0.17 -0.55 8.43 7.69 1x32A1 GLY 10 HA2 -0.16 0.22 0.88 -0.51 4.01 4.45 1x32A1 GLY 10 HA3 -0.14 0.07 0.30 -0.51 4.01 3.73 1x32A1 SER 11 H -0.14 0.26 0.03 -0.55 8.46 8.06 1x32A1 SER 11 HA -0.44 0.05 0.67 -0.75 4.49 4.02 1x32A1 SER 11 HB2 -0.24 -0.30 0.19 -0.04 3.95 3.55 1x32A1 SER 11 HB3 -0.20 0.07 -0.18 -0.04 3.93 3.57 1x32A1 ARG 12 H -0.40 0.21 -0.29 -0.55 8.46 7.42 1x32A1 ARG 12 HA 0.11 0.17 0.39 -0.75 4.34 4.25 1x32A1 ARG 12 HB2 0.35 -0.05 -0.04 -0.04 1.90 2.11 1x32A1 ARG 12 HB3 0.23 0.06 -0.04 -0.04 1.80 2.01 1x32A1 ARG 12 HG2 0.07 0.10 0.14 -0.04 1.67 1.94 1x32A1 ARG 12 HG3 0.05 -0.10 -0.41 -0.04 1.67 1.17 1x32A1 ARG 12 HD2 0.12 -0.04 -0.06 -0.04 3.22 3.20 1x32A1 ARG 12 HD3 0.10 0.02 -0.03 -0.04 3.22 3.27 1x32A1 THR 13 H 0.19 0.06 -0.19 -0.55 8.28 7.79 1x32A1 THR 13 HA 0.53 0.32 1.00 -0.75 4.39 5.49 1x32A1 THR 13 HB 0.21 -0.04 -0.59 -0.04 4.32 3.85 1x32A1 THR 13 HG23 0.36 0.05 -0.04 -0.04 1.22 1.54 1x32A1 ALA 14 H 0.13 0.29 0.30 -0.55 8.40 8.57 1x32A1 ALA 14 HA 0.07 0.21 0.80 -0.75 4.34 4.67 1x32A1 ALA 14 HB3 0.05 -0.02 0.05 -0.04 1.41 1.45 1x32A1 GLY 15 H 0.07 0.62 0.30 -0.55 8.43 8.87 1x32A1 GLY 15 HA2 0.04 0.02 0.22 -0.51 4.01 3.78 1x32A1 GLY 15 HA3 0.04 0.29 0.89 -0.51 4.01 4.72 1x32A1 GLU 16 H 0.04 0.13 -0.17 -0.55 8.60 8.05 1x32A1 GLU 16 HA 0.02 0.13 0.39 -0.75 4.29 4.08 1x32A1 GLU 16 HB2 0.02 0.03 0.08 -0.04 2.09 2.19 1x32A1 GLU 16 HB3 0.02 -0.07 0.04 -0.04 1.99 1.95 1x32A1 GLU 16 HG2 0.02 0.02 -0.03 -0.04 2.34 2.30 1x32A1 GLU 16 HG3 0.02 0.03 0.07 -0.04 2.34 2.41 1x32A1 GLY 17 H 0.04 -0.15 -0.25 -0.55 8.43 7.53 1x32A1 GLY 17 HA2 0.03 0.20 0.70 -0.51 4.01 4.43 1x32A1 GLY 17 HA3 0.03 0.10 0.33 -0.51 4.01 3.96 1x32A1 ALA 18 H 0.06 0.09 0.22 -0.55 8.40 8.22 1x32A1 ALA 18 HA 0.07 0.20 0.96 -0.75 4.34 4.82 1x32A1 ALA 18 HB3 0.12 0.04 0.14 -0.04 1.41 1.67 1x32A1 MET 19 H 0.10 0.11 0.05 -0.55 8.47 8.18 1x32A1 MET 19 HA 0.14 -0.25 0.52 -0.75 4.52 4.18 1x32A1 MET 19 HB2 0.06 0.03 -0.47 -0.04 2.15 1.72 1x32A1 MET 19 HB3 0.05 0.13 0.03 -0.04 2.03 2.19 1x32A1 MET 19 HG2 0.08 -0.26 -0.19 -0.04 2.63 2.23 1x32A1 MET 19 HG3 0.05 0.13 -0.22 -0.04 2.56 2.48 1x32A1 MET 19 HE3 0.06 0.04 -0.12 -0.04 2.10 2.04 1x32A1 GLU 20 H 0.09 0.03 -0.24 -0.55 8.60 7.93 1x32A1 GLU 20 HA -0.11 0.07 0.47 -0.75 4.29 3.96 1x32A1 GLU 20 HB2 0.12 0.02 0.32 -0.04 2.09 2.51 1x32A1 GLU 20 HB3 -0.10 0.01 0.24 -0.04 1.99 2.10 1x32A1 GLU 20 HG2 -0.01 0.39 -0.27 -0.04 2.34 2.41 1x32A1 GLU 20 HG3 0.03 -0.14 -0.22 -0.04 2.34 1.98 1x32A1 TYR 21 H -0.27 0.13 0.27 -0.55 8.29 7.87 1x32A1 TYR 21 HA -0.13 -0.11 1.08 -0.75 4.56 4.64 1x32A1 TYR 21 HB2 -2.81 0.05 -0.01 -0.04 3.06 0.25 1x32A1 TYR 21 HB3 -1.34 -0.07 -0.13 -0.04 2.98 1.40 1x32A1 TYR 21 HD2 -0.47 -0.05 -0.23 -0.04 7.15 6.36 1x32A1 TYR 21 HE2 0.15 0.02 -0.06 -0.04 6.85 6.93 1x32A1 LEU 22 H -0.69 0.37 0.34 -0.55 8.37 7.84 1x32A1 LEU 22 HA -0.61 0.16 0.78 -0.75 4.35 3.93 1x32A1 LEU 22 HB2 -0.69 -0.16 0.34 -0.04 1.64 1.08 1x32A1 LEU 22 HB3 -0.55 0.08 0.11 -0.04 1.64 1.24 1x32A1 LEU 22 HG -1.84 0.03 0.08 -0.04 1.64 -0.14 1x32A1 LEU 22 HD13 -0.31 0.02 0.03 -0.04 0.93 0.62 1x32A1 LEU 22 HD23 -0.43 0.00 0.03 -0.04 0.89 0.46 1x32A1 ILE 23 H -0.40 0.08 0.19 -0.55 8.25 7.57 1x32A1 ILE 23 HA -0.80 0.01 0.33 -0.75 4.18 2.96 1x32A1 ILE 23 HB -0.22 -0.02 0.20 -0.04 1.89 1.81 1x32A1 ILE 23 HG12 -0.41 0.26 -0.23 -0.04 1.49 1.07 1x32A1 ILE 23 HG13 -0.20 -0.22 0.13 -0.04 1.21 0.87 1x32A1 ILE 23 HG23 0.02 0.03 0.14 -0.04 0.93 1.08 1x32A1 ILE 23 HD13 -0.23 0.10 0.02 -0.04 0.88 0.73 1x32A1 GLU 24 H -0.36 0.04 0.09 -0.55 8.60 7.82 1x32A1 GLU 24 HA -0.20 0.03 0.32 -0.75 4.29 3.69 1x32A1 GLU 24 HB2 -0.50 0.05 -0.36 -0.04 2.09 1.23 1x32A1 GLU 24 HB3 -0.33 0.07 0.20 -0.04 1.99 1.89 1x32A1 GLU 24 HG2 -0.20 0.00 0.00 -0.04 2.34 2.10 1x32A1 GLU 24 HG3 -0.20 0.00 0.01 -0.04 2.34 2.11 1x32A1 TRP 25 H -0.13 -0.22 -0.65 -0.55 7.97 6.42 1x32A1 TRP 25 HA 0.02 0.28 0.62 -0.75 4.62 4.79 1x32A1 TRP 25 HB2 0.04 -0.13 0.06 -0.04 3.23 3.16 1x32A1 TRP 25 HB3 -0.17 0.21 -0.24 -0.04 3.23 2.99 1x32A1 TRP 25 HD1 0.22 -0.36 -0.23 -0.04 7.22 6.81 1x32A1 TRP 25 HE1 0.12 -0.21 0.07 -0.04 10.20 10.14 1x32A1 TRP 25 HE3 -0.28 -0.17 -0.48 -0.04 7.59 6.62 1x32A1 TRP 25 HZ2 0.07 -0.01 0.22 -0.04 7.44 7.68 1x32A1 TRP 25 HZ3 -0.15 -0.25 -0.27 -0.04 7.13 6.42 1x32A1 TRP 25 HH2 -0.04 -0.21 0.08 -0.04 7.19 6.98 1x32A1 LYS 26 H 0.16 0.08 -0.08 -0.55 8.42 8.03 1x32A1 LYS 26 HA 0.12 0.06 0.22 -0.75 4.32 3.97 1x32A1 LYS 26 HB2 0.13 0.06 -0.28 -0.04 1.87 1.74 1x32A1 LYS 26 HB3 0.07 0.07 0.12 -0.04 1.79 2.02 1x32A1 LYS 26 HG2 0.05 0.03 0.01 -0.04 1.46 1.51 1x32A1 LYS 26 HG3 0.07 -0.04 -0.08 -0.04 1.46 1.37 1x32A1 LYS 26 HD2 0.05 0.02 -0.06 -0.04 1.69 1.65 1x32A1 LYS 26 HD3 0.04 0.03 -0.02 -0.04 1.68 1.69 1x32A1 LYS 26 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1x32A1 LYS 26 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 1x32A1 ASP 27 H 0.56 -0.20 -0.79 -0.55 8.40 7.43 1x32A1 ASP 27 HA 0.24 -0.07 0.08 -0.75 4.63 4.13 1x32A1 ASP 27 HB2 0.03 -0.01 0.07 -0.04 2.71 2.76 1x32A1 ASP 27 HB3 0.15 -0.13 -0.05 -0.04 2.70 2.63 1x32A1 GLY 28 H 0.23 0.53 -0.18 -0.55 8.43 8.46 1x32A1 GLY 28 HA2 -0.27 0.09 0.33 -0.51 4.01 3.65 1x32A1 GLY 28 HA3 -0.29 -0.02 0.24 -0.51 4.01 3.43 1x32A1 HIS 29 H -3.20 0.09 -0.35 -0.55 8.41 4.41 1x32A1 HIS 29 HA -0.34 0.20 0.81 -0.75 4.63 4.54 1x32A1 HIS 29 HB2 -0.30 0.02 0.08 -0.04 3.26 3.02 1x32A1 HIS 29 HB3 -0.07 0.03 -0.01 -0.04 3.20 3.11 1x32A1 HIS 29 HD2 0.11 0.04 -0.01 -0.04 6.97 7.06 1x32A1 HIS 29 HE1 0.05 0.01 -0.05 -0.04 7.75 7.72 1x32A1 SER 30 H -0.21 0.22 -0.14 -0.55 8.46 7.78 1x32A1 SER 30 HA -0.06 0.04 0.30 -0.75 4.49 4.02 1x32A1 SER 30 HB2 -0.09 0.06 -0.10 -0.04 3.95 3.79 1x32A1 SER 30 HB3 -0.03 0.05 -0.01 -0.04 3.93 3.89 1x32A1 PRO 31 HA 0.40 -0.07 0.34 -0.51 4.44 4.60 1x32A1 PRO 31 HB2 0.24 0.16 0.02 -0.04 2.28 2.66 1x32A1 PRO 31 HB3 0.38 -0.37 0.18 -0.04 2.02 2.17 1x32A1 PRO 31 HG2 0.11 0.14 -0.03 -0.04 2.03 2.21 1x32A1 PRO 31 HG3 0.15 -0.01 -0.21 -0.04 2.03 1.92 1x32A1 PRO 31 HD2 0.03 0.13 0.13 -0.04 3.68 3.93 1x32A1 PRO 31 HD3 0.10 0.03 0.03 -0.04 3.65 3.76 1x32A1 SER 32 H 0.39 0.17 0.25 -0.55 8.46 8.73 1x32A1 SER 32 HA 0.23 0.13 0.88 -0.75 4.49 4.98 1x32A1 SER 32 HB2 -0.16 -0.07 0.01 -0.04 3.95 3.69 1x32A1 SER 32 HB3 0.06 -0.11 -0.05 -0.04 3.93 3.79 1x32A1 TRP 33 H 0.37 0.16 0.13 -0.55 7.97 8.09 1x32A1 TRP 33 HA 0.53 0.13 1.06 -0.75 4.62 5.59 1x32A1 TRP 33 HB2 -0.16 0.01 0.15 -0.04 3.23 3.19 1x32A1 TRP 33 HB3 -0.01 -0.03 0.28 -0.04 3.23 3.42 1x32A1 TRP 33 HD1 0.05 -0.12 -0.21 -0.04 7.22 6.91 1x32A1 TRP 33 HE1 0.03 0.20 -0.43 -0.04 10.20 9.96 1x32A1 TRP 33 HE3 -1.60 0.02 -0.01 -0.04 7.59 5.96 1x32A1 TRP 33 HZ2 0.01 0.20 0.07 -0.04 7.44 7.68 1x32A1 TRP 33 HZ3 -0.53 -0.01 -0.04 -0.04 7.13 6.52 1x32A1 TRP 33 HH2 -0.02 -0.02 -0.05 -0.04 7.19 7.06 1x32A1 VAL 34 H 0.46 0.43 0.03 -0.55 8.24 8.60 1x32A1 VAL 34 HA 0.22 0.03 0.65 -0.75 4.13 4.27 1x32A1 VAL 34 HB -0.14 0.04 -0.46 -0.04 2.12 1.52 1x32A1 VAL 34 HG13 0.04 0.01 -0.04 -0.04 0.97 0.95 1x32A1 VAL 34 HG23 0.01 0.09 -0.64 -0.04 0.95 0.37 1x32A1 PRO 35 HA 0.10 0.04 0.27 -0.51 4.44 4.34 1x32A1 PRO 35 HB2 0.05 0.22 0.07 -0.04 2.28 2.57 1x32A1 PRO 35 HB3 0.06 -0.19 0.16 -0.04 2.02 2.01 1x32A1 PRO 35 HG2 0.02 0.05 0.15 -0.04 2.03 2.20 1x32A1 PRO 35 HG3 0.04 0.37 0.35 -0.04 2.03 2.75 1x32A1 PRO 35 HD2 -0.01 0.10 -0.08 -0.04 3.68 3.65 1x32A1 PRO 35 HD3 0.07 0.06 0.27 -0.04 3.65 4.00 1x32A1 SER 36 H 0.21 0.15 0.18 -0.55 8.46 8.45 1x32A1 SER 36 HA 0.21 0.11 0.29 -0.75 4.49 4.34 1x32A1 SER 36 HB2 0.03 -0.05 0.03 -0.04 3.95 3.93 1x32A1 SER 36 HB3 0.05 0.08 -0.21 -0.04 3.93 3.81 1x32A1 SER 37 H 0.16 -0.06 -1.11 -0.55 8.46 6.90 1x32A1 SER 37 HA -0.96 0.09 0.32 -0.75 4.49 3.19 1x32A1 SER 37 HB2 -0.18 -0.20 -0.40 -0.04 3.95 3.13 1x32A1 SER 37 HB3 -0.20 -0.08 0.01 -0.04 3.93 3.62 1x32A1 TYR 38 H -0.26 0.17 -0.33 -0.55 8.29 7.32 1x32A1 TYR 38 HA -0.38 -0.04 0.31 -0.75 4.56 3.70 1x32A1 TYR 38 HB2 -0.21 0.11 0.08 -0.04 3.06 2.99 1x32A1 TYR 38 HB3 -0.53 0.14 0.03 -0.04 2.98 2.58 1x32A1 TYR 38 HD2 -0.59 0.02 -0.24 -0.04 7.15 6.30 1x32A1 TYR 38 HE2 -0.16 0.00 -0.10 -0.04 6.85 6.55 1x32A1 ILE 39 H -0.06 0.12 -0.14 -0.55 8.25 7.62 1x32A1 ILE 39 HA 0.03 0.33 0.54 -0.75 4.18 4.32 1x32A1 ILE 39 HB 0.04 0.24 -0.13 -0.04 1.89 2.01 1x32A1 ILE 39 HG12 0.01 -0.05 -0.11 -0.04 1.49 1.30 1x32A1 ILE 39 HG13 0.02 -0.05 0.10 -0.04 1.21 1.24 1x32A1 ILE 39 HG23 -0.00 -0.09 -0.33 -0.04 0.93 0.47 1x32A1 ILE 39 HD13 0.04 -0.12 -0.11 -0.04 0.88 0.64 1x32A1 ALA 40 H -0.17 0.21 -0.45 -0.55 8.40 7.45 1x32A1 ALA 40 HA -0.06 -0.02 0.38 -0.75 4.34 3.89 1x32A1 ALA 40 HB3 -0.12 0.02 0.06 -0.04 1.41 1.33 1x32A1 ALA 41 H -0.04 0.10 0.36 -0.55 8.40 8.28 1x32A1 ALA 41 HA -0.03 -0.02 0.27 -0.75 4.34 3.81 1x32A1 ALA 41 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 1x32A1 ASP 42 H -0.00 -0.05 0.21 -0.55 8.40 8.01 1x32A1 ASP 42 HA 0.01 -0.06 0.46 -0.75 4.63 4.28 1x32A1 ASP 42 HB2 0.01 -0.06 -0.01 -0.04 2.71 2.61 1x32A1 ASP 42 HB3 0.02 0.21 0.09 -0.04 2.70 2.98 1x32A1 VAL 43 H 0.02 0.16 0.21 -0.55 8.24 8.09 1x32A1 VAL 43 HA 0.03 0.09 0.43 -0.75 4.13 3.92 1x32A1 VAL 43 HB 0.06 0.20 0.05 -0.04 2.12 2.39 1x32A1 VAL 43 HG13 0.09 0.04 -0.36 -0.04 0.97 0.70 1x32A1 VAL 43 HG23 0.05 -0.05 -0.08 -0.04 0.95 0.82 1x32A1 VAL 44 H 0.03 0.25 0.14 -0.55 8.24 8.11 1x32A1 VAL 44 HA 0.03 0.11 1.03 -0.75 4.13 4.55 1x32A1 VAL 44 HB 0.02 0.03 0.06 -0.04 2.12 2.19 1x32A1 VAL 44 HG13 0.02 -0.00 0.07 -0.04 0.97 1.01 1x32A1 VAL 44 HG23 0.02 0.06 -0.02 -0.04 0.95 0.97 1x32A1 SER 45 H 0.03 0.31 0.19 -0.55 8.46 8.43 1x32A1 SER 45 HA 0.02 0.07 0.34 -0.75 4.49 4.17 1x32A1 SER 45 HB2 0.02 -0.03 -0.11 -0.04 3.95 3.79 1x32A1 SER 45 HB3 0.02 0.18 -0.05 -0.04 3.93 4.04 1x32A1 GLU 46 H 0.03 0.09 -0.75 -0.55 8.60 7.41 1x32A1 GLU 46 HA 0.05 -0.07 0.16 -0.75 4.29 3.68 1x32A1 GLU 46 HB2 0.04 0.14 -0.54 -0.04 2.09 1.69 1x32A1 GLU 46 HB3 0.03 0.04 -0.10 -0.04 1.99 1.92 1x32A1 GLU 46 HG2 0.16 -0.23 0.11 -0.04 2.34 2.35 1x32A1 GLU 46 HG3 0.09 0.15 0.19 -0.04 2.34 2.73 1x32A1 TYR 47 H 0.05 0.11 -0.03 -0.55 8.29 7.87 1x32A1 TYR 47 HA -0.12 0.16 0.35 -0.75 4.56 4.20 1x32A1 TYR 47 HB2 -0.12 0.03 -0.01 -0.04 3.06 2.92 1x32A1 TYR 47 HB3 -0.44 0.02 -0.01 -0.04 2.98 2.52 1x32A1 TYR 47 HD2 -0.42 -0.00 -0.08 -0.04 7.15 6.60 1x32A1 TYR 47 HE2 -0.05 0.00 -0.05 -0.04 6.85 6.71