============================================================================= 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 -2.709 4.988 3.959 -99.200 -91.000 TRP 25 1.040 -2.522 -2.684 -1.144 -99.200 -91.000 TRP6 25 1.020 -1.100 -0.830 -0.938 -99.200 -91.000 HIS 29 0.900 1.404 -8.685 -1.764 -99.200 -91.000 TRP 33 1.040 2.099 5.239 3.733 -99.200 -91.000 TRP6 33 1.020 0.566 6.829 4.564 -99.200 -91.000 TYR 38 0.840 2.690 -5.565 3.207 -99.200 -91.000 TYR 47 0.840 5.640 -9.207 2.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x32A20 GLY 1 HA2 0.11 -0.02 0.19 -0.51 4.01 3.79 1x32A20 GLY 1 HA3 0.07 -0.03 0.15 -0.51 4.01 3.68 1x32A20 SER 2 H 0.14 0.23 0.01 -0.55 8.46 8.29 1x32A20 SER 2 HA 0.06 0.14 0.86 -0.75 4.49 4.80 1x32A20 SER 2 HB2 0.08 0.11 -0.12 -0.04 3.95 3.97 1x32A20 SER 2 HB3 0.13 -0.02 0.11 -0.04 3.93 4.12 1x32A20 GLY 3 H 0.04 0.33 0.14 -0.55 8.43 8.40 1x32A20 GLY 3 HA2 -0.03 -0.01 0.35 -0.51 4.01 3.81 1x32A20 GLY 3 HA3 0.03 0.13 0.85 -0.51 4.01 4.51 1x32A20 GLU 4 H -0.01 0.10 0.18 -0.55 8.60 8.33 1x32A20 GLU 4 HA 0.09 -0.19 0.35 -0.75 4.29 3.78 1x32A20 GLU 4 HB2 0.10 -0.02 0.07 -0.04 2.09 2.20 1x32A20 GLU 4 HB3 0.08 0.06 -0.55 -0.04 1.99 1.53 1x32A20 GLU 4 HG2 0.02 0.14 0.03 -0.04 2.34 2.48 1x32A20 GLU 4 HG3 0.03 -0.02 -0.11 -0.04 2.34 2.19 1x32A20 VAL 5 H -0.04 -0.02 -0.69 -0.55 8.24 6.94 1x32A20 VAL 5 HA -0.02 0.21 0.50 -0.75 4.13 4.06 1x32A20 VAL 5 HB -0.05 -0.16 -0.05 -0.04 2.12 1.81 1x32A20 VAL 5 HG13 -0.03 0.04 -0.11 -0.04 0.97 0.83 1x32A20 VAL 5 HG23 -0.02 0.03 -0.04 -0.04 0.95 0.88 1x32A20 ASN 6 H -0.11 -0.08 -0.05 -0.55 8.53 7.75 1x32A20 ASN 6 HA -0.18 -0.19 0.35 -0.75 4.76 3.99 1x32A20 ASN 6 HB2 -0.07 0.24 0.53 -0.04 2.88 3.55 1x32A20 ASN 6 HB3 -0.10 0.01 0.14 -0.04 2.79 2.80 1x32A20 ASN 6 HD21 -0.06 0.12 0.01 -0.04 7.03 7.06 1x32A20 ASN 6 HD22 -0.02 -0.08 -0.01 -0.04 7.74 7.59 1x32A20 LYS 7 H -0.16 0.03 -0.05 -0.55 8.42 7.68 1x32A20 LYS 7 HA -0.09 0.23 0.58 -0.75 4.32 4.29 1x32A20 LYS 7 HB2 -0.07 -0.02 0.15 -0.04 1.87 1.89 1x32A20 LYS 7 HB3 -0.07 0.15 -0.22 -0.04 1.79 1.61 1x32A20 LYS 7 HG2 -0.11 -0.17 -0.05 -0.04 1.46 1.09 1x32A20 LYS 7 HG3 -0.09 0.01 0.07 -0.04 1.46 1.41 1x32A20 LYS 7 HD2 -0.05 0.07 -0.03 -0.04 1.69 1.64 1x32A20 LYS 7 HD3 -0.05 0.01 -0.15 -0.04 1.68 1.44 1x32A20 LYS 7 HE2 -0.03 0.08 -0.02 -0.04 2.99 2.97 1x32A20 LYS 7 HE3 -0.06 -0.19 -0.03 -0.04 2.99 2.67 1x32A20 ILE 8 H -0.09 0.13 0.09 -0.55 8.25 7.83 1x32A20 ILE 8 HA -0.11 0.06 0.39 -0.75 4.18 3.76 1x32A20 ILE 8 HB -0.07 0.03 0.14 -0.04 1.89 1.94 1x32A20 ILE 8 HG12 -0.08 0.03 -0.01 -0.04 1.49 1.40 1x32A20 ILE 8 HG13 -0.06 0.02 -0.02 -0.04 1.21 1.11 1x32A20 ILE 8 HG23 -0.10 -0.02 0.07 -0.04 0.93 0.83 1x32A20 ILE 8 HD13 -0.12 0.00 -0.34 -0.04 0.88 0.38 1x32A20 ILE 9 H -0.16 0.18 0.21 -0.55 8.25 7.92 1x32A20 ILE 9 HA -0.38 0.07 1.04 -0.75 4.18 4.15 1x32A20 ILE 9 HB -0.35 0.12 -0.09 -0.04 1.89 1.53 1x32A20 ILE 9 HG12 -0.17 0.10 0.13 -0.04 1.49 1.50 1x32A20 ILE 9 HG13 -0.17 -0.04 0.14 -0.04 1.21 1.09 1x32A20 ILE 9 HG23 -0.37 0.00 -0.47 -0.04 0.93 0.04 1x32A20 ILE 9 HD13 -0.18 -0.02 -0.05 -0.04 0.88 0.59 1x32A20 GLY 10 H -0.51 0.15 0.17 -0.55 8.43 7.70 1x32A20 GLY 10 HA2 -0.15 0.23 0.87 -0.51 4.01 4.44 1x32A20 GLY 10 HA3 -0.18 0.05 0.30 -0.51 4.01 3.67 1x32A20 SER 11 H -0.09 0.24 0.02 -0.55 8.46 8.09 1x32A20 SER 11 HA -0.34 0.02 0.65 -0.75 4.49 4.07 1x32A20 SER 11 HB2 -0.07 0.03 0.14 -0.04 3.95 4.00 1x32A20 SER 11 HB3 -0.23 0.03 -0.17 -0.04 3.93 3.52 1x32A20 ARG 12 H 0.03 0.18 -0.31 -0.55 8.46 7.80 1x32A20 ARG 12 HA 0.19 0.20 0.31 -0.75 4.34 4.28 1x32A20 ARG 12 HB2 0.33 -0.06 -0.04 -0.04 1.90 2.08 1x32A20 ARG 12 HB3 0.21 0.06 -0.04 -0.04 1.80 1.99 1x32A20 ARG 12 HG2 0.11 -0.01 -0.02 -0.04 1.67 1.71 1x32A20 ARG 12 HG3 0.09 0.28 0.23 -0.04 1.67 2.23 1x32A20 ARG 12 HD2 0.06 0.04 -0.06 -0.04 3.22 3.21 1x32A20 ARG 12 HD3 0.07 -0.34 -0.59 -0.04 3.22 2.32 1x32A20 THR 13 H 0.30 -0.04 -0.34 -0.55 8.28 7.65 1x32A20 THR 13 HA 0.38 0.30 0.89 -0.75 4.39 5.21 1x32A20 THR 13 HB 0.21 -0.12 -0.56 -0.04 4.32 3.81 1x32A20 THR 13 HG23 0.07 0.05 -0.08 -0.04 1.22 1.22 1x32A20 ALA 14 H 0.13 0.40 0.23 -0.55 8.40 8.61 1x32A20 ALA 14 HA 0.04 0.25 0.89 -0.75 4.34 4.77 1x32A20 ALA 14 HB3 0.02 -0.05 0.10 -0.04 1.41 1.43 1x32A20 GLY 15 H 0.05 0.40 0.32 -0.55 8.43 8.65 1x32A20 GLY 15 HA2 0.05 0.02 0.25 -0.51 4.01 3.82 1x32A20 GLY 15 HA3 0.04 0.29 0.88 -0.51 4.01 4.70 1x32A20 GLU 16 H 0.02 0.12 -0.09 -0.55 8.60 8.10 1x32A20 GLU 16 HA 0.01 0.16 0.46 -0.75 4.29 4.17 1x32A20 GLU 16 HB2 0.00 0.07 0.09 -0.04 2.09 2.20 1x32A20 GLU 16 HB3 0.01 0.03 0.09 -0.04 1.99 2.08 1x32A20 GLU 16 HG2 0.01 -0.16 0.09 -0.04 2.34 2.24 1x32A20 GLU 16 HG3 0.00 0.06 -0.24 -0.04 2.34 2.12 1x32A20 GLY 17 H 0.02 -0.21 -0.09 -0.55 8.43 7.61 1x32A20 GLY 17 HA2 0.01 0.24 0.74 -0.51 4.01 4.49 1x32A20 GLY 17 HA3 0.01 0.05 0.34 -0.51 4.01 3.90 1x32A20 ALA 18 H 0.03 0.03 0.25 -0.55 8.40 8.17 1x32A20 ALA 18 HA 0.06 0.18 1.05 -0.75 4.34 4.88 1x32A20 ALA 18 HB3 0.09 0.04 0.11 -0.04 1.41 1.61 1x32A20 MET 19 H 0.13 0.12 0.17 -0.55 8.47 8.34 1x32A20 MET 19 HA 0.17 -0.20 0.58 -0.75 4.52 4.32 1x32A20 MET 19 HB2 0.08 -0.01 -0.41 -0.04 2.15 1.76 1x32A20 MET 19 HB3 0.08 0.17 0.06 -0.04 2.03 2.30 1x32A20 MET 19 HG2 0.10 -0.00 -0.02 -0.04 2.63 2.66 1x32A20 MET 19 HG3 0.08 -0.06 -0.55 -0.04 2.56 1.99 1x32A20 MET 19 HE3 0.05 0.07 -0.00 -0.04 2.10 2.18 1x32A20 GLU 20 H 0.21 0.02 -0.32 -0.55 8.60 7.96 1x32A20 GLU 20 HA 0.01 0.08 0.20 -0.75 4.29 3.83 1x32A20 GLU 20 HB2 0.19 -0.09 0.05 -0.04 2.09 2.20 1x32A20 GLU 20 HB3 0.01 -0.03 0.03 -0.04 1.99 1.96 1x32A20 GLU 20 HG2 0.04 0.26 0.03 -0.04 2.34 2.63 1x32A20 GLU 20 HG3 0.09 -0.03 -0.26 -0.04 2.34 2.10 1x32A20 TYR 21 H -0.21 0.23 0.11 -0.55 8.29 7.88 1x32A20 TYR 21 HA -0.32 -0.26 1.00 -0.75 4.56 4.22 1x32A20 TYR 21 HB2 -3.46 0.01 -0.09 -0.04 3.06 -0.53 1x32A20 TYR 21 HB3 -1.30 -0.03 -0.02 -0.04 2.98 1.59 1x32A20 TYR 21 HD2 -0.70 0.10 -0.16 -0.04 7.15 6.35 1x32A20 TYR 21 HE2 0.04 0.02 -0.06 -0.04 6.85 6.80 1x32A20 LEU 22 H -0.81 0.85 0.42 -0.55 8.37 8.28 1x32A20 LEU 22 HA -0.69 0.11 0.68 -0.75 4.35 3.70 1x32A20 LEU 22 HB2 -0.73 -0.22 0.40 -0.04 1.64 1.04 1x32A20 LEU 22 HB3 -0.57 0.07 0.15 -0.04 1.64 1.25 1x32A20 LEU 22 HG -2.98 0.04 0.11 -0.04 1.64 -1.23 1x32A20 LEU 22 HD13 -0.41 0.10 0.07 -0.04 0.93 0.64 1x32A20 LEU 22 HD23 -0.42 0.01 0.09 -0.04 0.89 0.54 1x32A20 ILE 23 H -0.53 0.08 0.28 -0.55 8.25 7.53 1x32A20 ILE 23 HA -0.92 -0.07 0.32 -0.75 4.18 2.77 1x32A20 ILE 23 HB -0.35 0.10 0.18 -0.04 1.89 1.79 1x32A20 ILE 23 HG12 -0.37 0.17 -0.13 -0.04 1.49 1.12 1x32A20 ILE 23 HG13 -0.22 -0.22 0.02 -0.04 1.21 0.75 1x32A20 ILE 23 HG23 -0.21 -0.03 -0.03 -0.04 0.93 0.62 1x32A20 ILE 23 HD13 -0.17 0.01 0.21 -0.04 0.88 0.89 1x32A20 GLU 24 H -0.36 0.01 0.14 -0.55 8.60 7.85 1x32A20 GLU 24 HA -0.18 0.03 0.36 -0.75 4.29 3.75 1x32A20 GLU 24 HB2 -0.42 0.21 -0.45 -0.04 2.09 1.39 1x32A20 GLU 24 HB3 -0.22 0.09 0.16 -0.04 1.99 1.97 1x32A20 GLU 24 HG2 -0.16 -0.05 0.02 -0.04 2.34 2.11 1x32A20 GLU 24 HG3 -0.14 0.02 0.01 -0.04 2.34 2.20 1x32A20 TRP 25 H -0.57 -0.13 -0.65 -0.55 7.97 6.07 1x32A20 TRP 25 HA 0.03 0.35 0.86 -0.75 4.62 5.10 1x32A20 TRP 25 HB2 0.11 -0.10 0.16 -0.04 3.23 3.36 1x32A20 TRP 25 HB3 0.07 0.29 0.04 -0.04 3.23 3.58 1x32A20 TRP 25 HD1 0.05 -0.26 -0.30 -0.04 7.22 6.66 1x32A20 TRP 25 HE1 0.09 -0.20 -0.04 -0.04 10.20 10.01 1x32A20 TRP 25 HE3 0.03 0.18 -1.07 -0.04 7.59 6.69 1x32A20 TRP 25 HZ2 0.10 0.09 0.21 -0.04 7.44 7.79 1x32A20 TRP 25 HZ3 -0.01 0.00 -0.43 -0.04 7.13 6.65 1x32A20 TRP 25 HH2 -0.01 -0.34 -0.14 -0.04 7.19 6.66 1x32A20 LYS 26 H 0.01 0.02 -0.23 -0.55 8.42 7.67 1x32A20 LYS 26 HA 0.02 0.10 0.21 -0.75 4.32 3.91 1x32A20 LYS 26 HB2 0.03 0.00 -0.02 -0.04 1.87 1.84 1x32A20 LYS 26 HB3 0.06 0.07 -0.08 -0.04 1.79 1.80 1x32A20 LYS 26 HG2 0.02 0.04 0.04 -0.04 1.46 1.52 1x32A20 LYS 26 HG3 0.01 0.05 0.02 -0.04 1.46 1.50 1x32A20 LYS 26 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.64 1x32A20 LYS 26 HD3 0.01 0.00 -0.00 -0.04 1.68 1.66 1x32A20 LYS 26 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1x32A20 LYS 26 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1x32A20 ASP 27 H 0.19 -0.15 -0.21 -0.55 8.40 7.68 1x32A20 ASP 27 HA 0.23 -0.12 0.14 -0.75 4.63 4.13 1x32A20 ASP 27 HB2 0.04 -0.03 0.12 -0.04 2.71 2.80 1x32A20 ASP 27 HB3 0.06 0.03 0.03 -0.04 2.70 2.78 1x32A20 GLY 28 H 0.27 0.55 -0.63 -0.55 8.43 8.08 1x32A20 GLY 28 HA2 -0.15 0.05 0.36 -0.51 4.01 3.76 1x32A20 GLY 28 HA3 -0.09 -0.02 0.27 -0.51 4.01 3.66 1x32A20 HIS 29 H -0.05 0.15 -0.30 -0.55 8.41 7.67 1x32A20 HIS 29 HA -0.31 0.21 0.78 -0.75 4.63 4.55 1x32A20 HIS 29 HB2 -0.87 -0.09 -0.00 -0.04 3.26 2.25 1x32A20 HIS 29 HB3 -0.65 0.05 0.01 -0.04 3.20 2.56 1x32A20 HIS 29 HD2 -0.21 0.02 -0.21 -0.04 6.97 6.53 1x32A20 HIS 29 HE1 0.04 0.04 -0.06 -0.04 7.75 7.72 1x32A20 SER 30 H -0.19 0.24 -0.14 -0.55 8.46 7.82 1x32A20 SER 30 HA -0.02 0.07 0.27 -0.75 4.49 4.06 1x32A20 SER 30 HB2 -0.50 -0.02 -0.36 -0.04 3.95 3.03 1x32A20 SER 30 HB3 0.01 0.07 -0.14 -0.04 3.93 3.83 1x32A20 PRO 31 HA 0.68 -0.11 0.37 -0.51 4.44 4.87 1x32A20 PRO 31 HB2 0.21 0.04 -0.15 -0.04 2.28 2.34 1x32A20 PRO 31 HB3 0.19 -0.27 -0.18 -0.04 2.02 1.73 1x32A20 PRO 31 HG2 0.12 0.08 -0.10 -0.04 2.03 2.09 1x32A20 PRO 31 HG3 0.11 0.09 -0.33 -0.04 2.03 1.87 1x32A20 PRO 31 HD2 0.08 0.13 0.08 -0.04 3.68 3.94 1x32A20 PRO 31 HD3 0.19 0.00 -0.04 -0.04 3.65 3.76 1x32A20 SER 32 H 0.87 0.07 0.30 -0.55 8.46 9.15 1x32A20 SER 32 HA 0.30 0.16 0.83 -0.75 4.49 5.02 1x32A20 SER 32 HB2 0.28 0.21 0.02 -0.04 3.95 4.43 1x32A20 SER 32 HB3 -0.11 0.02 0.11 -0.04 3.93 3.91 1x32A20 TRP 33 H 0.26 0.16 0.11 -0.55 7.97 7.95 1x32A20 TRP 33 HA 0.45 0.17 1.07 -0.75 4.62 5.55 1x32A20 TRP 33 HB2 -0.17 0.04 0.08 -0.04 3.23 3.13 1x32A20 TRP 33 HB3 -0.06 -0.05 0.22 -0.04 3.23 3.30 1x32A20 TRP 33 HD1 0.04 -0.16 -0.34 -0.04 7.22 6.72 1x32A20 TRP 33 HE1 0.04 -0.12 -1.05 -0.04 10.20 9.03 1x32A20 TRP 33 HE3 -1.17 0.02 -0.03 -0.04 7.59 6.37 1x32A20 TRP 33 HZ2 0.04 0.23 -0.02 -0.04 7.44 7.65 1x32A20 TRP 33 HZ3 -0.52 0.01 -0.04 -0.04 7.13 6.53 1x32A20 TRP 33 HH2 0.02 -0.01 -0.06 -0.04 7.19 7.10 1x32A20 VAL 34 H 0.46 0.35 -0.20 -0.55 8.24 8.30 1x32A20 VAL 34 HA 0.15 0.10 0.79 -0.75 4.13 4.41 1x32A20 VAL 34 HB -0.25 -0.06 -0.17 -0.04 2.12 1.59 1x32A20 VAL 34 HG13 -0.78 0.09 -0.47 -0.04 0.97 -0.23 1x32A20 VAL 34 HG23 -0.31 -0.01 -0.51 -0.04 0.95 0.09 1x32A20 PRO 35 HA 0.13 0.06 0.00 -0.51 4.44 4.13 1x32A20 PRO 35 HB2 0.07 0.23 -0.02 -0.04 2.28 2.52 1x32A20 PRO 35 HB3 0.08 0.00 0.10 -0.04 2.02 2.16 1x32A20 PRO 35 HG2 0.03 -0.01 0.09 -0.04 2.03 2.10 1x32A20 PRO 35 HG3 0.04 0.39 0.36 -0.04 2.03 2.78 1x32A20 PRO 35 HD2 -0.00 0.16 0.16 -0.04 3.68 3.96 1x32A20 PRO 35 HD3 0.09 -0.07 0.41 -0.04 3.65 4.04 1x32A20 SER 36 H 0.24 -0.15 -0.60 -0.55 8.46 7.40 1x32A20 SER 36 HA 0.28 0.15 0.31 -0.75 4.49 4.48 1x32A20 SER 36 HB2 0.14 0.05 0.02 -0.04 3.95 4.11 1x32A20 SER 36 HB3 0.11 0.26 0.12 -0.04 3.93 4.38 1x32A20 SER 37 H 0.01 -0.22 -0.23 -0.55 8.46 7.47 1x32A20 SER 37 HA 0.29 0.24 0.71 -0.75 4.49 4.97 1x32A20 SER 37 HB2 0.12 0.16 -0.18 -0.04 3.95 4.00 1x32A20 SER 37 HB3 -0.09 -0.15 -0.06 -0.04 3.93 3.60 1x32A20 TYR 38 H -0.27 0.12 -0.15 -0.55 8.29 7.44 1x32A20 TYR 38 HA -0.63 -0.02 0.23 -0.75 4.56 3.38 1x32A20 TYR 38 HB2 -0.80 0.45 0.23 -0.04 3.06 2.91 1x32A20 TYR 38 HB3 -0.60 -0.10 -0.14 -0.04 2.98 2.10 1x32A20 TYR 38 HD2 -0.39 0.17 -0.21 -0.04 7.15 6.68 1x32A20 TYR 38 HE2 -0.56 0.11 -0.14 -0.04 6.85 6.22 1x32A20 ILE 39 H -0.74 0.18 -0.04 -0.55 8.25 7.10 1x32A20 ILE 39 HA 0.11 0.27 0.39 -0.75 4.18 4.19 1x32A20 ILE 39 HB -0.02 0.15 -0.17 -0.04 1.89 1.81 1x32A20 ILE 39 HG12 -0.06 -0.13 0.01 -0.04 1.49 1.27 1x32A20 ILE 39 HG13 -0.04 0.17 -0.26 -0.04 1.21 1.04 1x32A20 ILE 39 HG23 -0.09 -0.00 -0.64 -0.04 0.93 0.15 1x32A20 ILE 39 HD13 -0.13 -0.02 -0.11 -0.04 0.88 0.58 1x32A20 ALA 40 H -1.60 0.12 -0.08 -0.55 8.40 6.30 1x32A20 ALA 40 HA -0.20 0.00 0.40 -0.75 4.34 3.79 1x32A20 ALA 40 HB3 -0.43 0.03 0.13 -0.04 1.41 1.10 1x32A20 ALA 41 H -0.01 0.08 0.47 -0.55 8.40 8.39 1x32A20 ALA 41 HA 0.05 -0.00 0.28 -0.75 4.34 3.92 1x32A20 ALA 41 HB3 0.20 0.03 0.10 -0.04 1.41 1.70 1x32A20 ASP 42 H -0.01 -0.09 0.23 -0.55 8.40 8.00 1x32A20 ASP 42 HA -0.01 -0.06 0.46 -0.75 4.63 4.27 1x32A20 ASP 42 HB2 -0.01 -0.06 -0.02 -0.04 2.71 2.58 1x32A20 ASP 42 HB3 -0.00 0.26 0.15 -0.04 2.70 3.06 1x32A20 VAL 43 H -0.01 0.11 0.19 -0.55 8.24 7.98 1x32A20 VAL 43 HA -0.02 0.14 0.47 -0.75 4.13 3.97 1x32A20 VAL 43 HB -0.01 0.13 0.15 -0.04 2.12 2.34 1x32A20 VAL 43 HG13 -0.04 0.01 0.15 -0.04 0.97 1.05 1x32A20 VAL 43 HG23 0.02 0.09 -0.49 -0.04 0.95 0.53 1x32A20 VAL 44 H -0.01 0.31 0.17 -0.55 8.24 8.15 1x32A20 VAL 44 HA 0.00 0.34 0.98 -0.75 4.13 4.70 1x32A20 VAL 44 HB 0.01 0.04 0.06 -0.04 2.12 2.19 1x32A20 VAL 44 HG13 0.00 0.07 -0.12 -0.04 0.97 0.88 1x32A20 VAL 44 HG23 0.00 -0.00 0.03 -0.04 0.95 0.94 1x32A20 SER 45 H 0.01 0.20 0.15 -0.55 8.46 8.27 1x32A20 SER 45 HA 0.03 -0.16 0.18 -0.75 4.49 3.78 1x32A20 SER 45 HB2 0.03 0.00 -0.11 -0.04 3.95 3.83 1x32A20 SER 45 HB3 0.02 0.22 -0.15 -0.04 3.93 3.98 1x32A20 GLU 46 H -0.03 0.03 -0.79 -0.55 8.60 7.26 1x32A20 GLU 46 HA -0.10 -0.09 0.36 -0.75 4.29 3.71 1x32A20 GLU 46 HB2 -0.00 0.21 -0.45 -0.04 2.09 1.80 1x32A20 GLU 46 HB3 -0.02 -0.01 -0.14 -0.04 1.99 1.78 1x32A20 GLU 46 HG2 -0.04 0.00 0.01 -0.04 2.34 2.27 1x32A20 GLU 46 HG3 -0.01 -0.01 0.12 -0.04 2.34 2.40 1x32A20 TYR 47 H -0.21 0.06 0.06 -0.55 8.29 7.66 1x32A20 TYR 47 HA -0.04 0.02 0.34 -0.75 4.56 4.13 1x32A20 TYR 47 HB2 -0.15 0.01 -0.10 -0.04 3.06 2.78 1x32A20 TYR 47 HB3 -0.28 -0.00 0.01 -0.04 2.98 2.67 1x32A20 TYR 47 HD2 0.10 -0.06 -0.20 -0.04 7.15 6.94 1x32A20 TYR 47 HE2 0.08 0.09 -0.15 -0.04 6.85 6.83