============================================================================= 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 -2.968 4.802 3.821 -99.200 -91.000 TRP 25 1.040 -2.788 -2.803 -1.179 -99.200 -91.000 TRP6 25 1.020 -1.319 -0.979 -0.947 -99.200 -91.000 HIS 29 0.900 1.801 -8.374 -1.702 -99.200 -91.000 TRP 33 1.040 1.873 5.084 4.023 -99.200 -91.000 TRP6 33 1.020 0.291 6.700 4.711 -99.200 -91.000 TYR 38 0.840 2.556 -5.620 3.375 -99.200 -91.000 TYR 47 0.840 5.748 -10.492 1.671 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x32A19 GLY 1 HA2 0.04 -0.09 0.22 -0.51 4.01 3.68 1x32A19 GLY 1 HA3 0.04 -0.01 0.16 -0.51 4.01 3.69 1x32A19 SER 2 H 0.06 0.06 0.10 -0.55 8.46 8.14 1x32A19 SER 2 HA 0.04 0.09 0.59 -0.75 4.49 4.45 1x32A19 SER 2 HB2 0.06 -0.10 0.08 -0.04 3.95 3.95 1x32A19 SER 2 HB3 0.06 0.04 0.09 -0.04 3.93 4.08 1x32A19 GLY 3 H 0.02 0.02 0.15 -0.55 8.43 8.07 1x32A19 GLY 3 HA2 0.03 -0.19 0.48 -0.51 4.01 3.81 1x32A19 GLY 3 HA3 0.13 0.34 0.85 -0.51 4.01 4.82 1x32A19 GLU 4 H 0.08 0.04 0.22 -0.55 8.60 8.39 1x32A19 GLU 4 HA 0.09 -0.12 0.30 -0.75 4.29 3.81 1x32A19 GLU 4 HB2 0.12 -0.04 0.01 -0.04 2.09 2.14 1x32A19 GLU 4 HB3 0.07 0.32 -0.29 -0.04 1.99 2.05 1x32A19 GLU 4 HG2 0.04 -0.05 0.12 -0.04 2.34 2.41 1x32A19 GLU 4 HG3 0.04 0.04 0.02 -0.04 2.34 2.40 1x32A19 VAL 5 H -0.03 -0.20 -0.54 -0.55 8.24 6.92 1x32A19 VAL 5 HA -0.01 0.27 0.65 -0.75 4.13 4.28 1x32A19 VAL 5 HB -0.05 -0.17 -0.09 -0.04 2.12 1.76 1x32A19 VAL 5 HG13 -0.02 0.03 -0.07 -0.04 0.97 0.87 1x32A19 VAL 5 HG23 -0.01 0.02 -0.06 -0.04 0.95 0.86 1x32A19 ASN 6 H -0.11 -0.20 0.01 -0.55 8.53 7.68 1x32A19 ASN 6 HA -0.19 -0.30 0.42 -0.75 4.76 3.93 1x32A19 ASN 6 HB2 -0.07 0.20 0.27 -0.04 2.88 3.24 1x32A19 ASN 6 HB3 -0.11 -0.11 0.09 -0.04 2.79 2.62 1x32A19 ASN 6 HD21 -0.01 0.14 -0.30 -0.04 7.03 6.83 1x32A19 ASN 6 HD22 -0.03 0.63 -0.29 -0.04 7.74 8.00 1x32A19 LYS 7 H -0.17 0.00 -0.01 -0.55 8.42 7.68 1x32A19 LYS 7 HA -0.09 0.23 0.58 -0.75 4.32 4.28 1x32A19 LYS 7 HB2 -0.07 -0.04 0.16 -0.04 1.87 1.87 1x32A19 LYS 7 HB3 -0.07 0.17 -0.27 -0.04 1.79 1.58 1x32A19 LYS 7 HG2 -0.11 -0.21 -0.13 -0.04 1.46 0.97 1x32A19 LYS 7 HG3 -0.11 0.15 -0.02 -0.04 1.46 1.44 1x32A19 LYS 7 HD2 -0.05 0.05 -0.10 -0.04 1.69 1.55 1x32A19 LYS 7 HD3 -0.06 -0.00 -0.02 -0.04 1.68 1.56 1x32A19 LYS 7 HE2 -0.05 -0.00 0.03 -0.04 2.99 2.93 1x32A19 LYS 7 HE3 -0.05 0.02 0.02 -0.04 2.99 2.94 1x32A19 ILE 8 H -0.09 0.15 0.10 -0.55 8.25 7.86 1x32A19 ILE 8 HA -0.11 0.06 0.44 -0.75 4.18 3.81 1x32A19 ILE 8 HB -0.07 0.01 0.16 -0.04 1.89 1.95 1x32A19 ILE 8 HG12 -0.07 0.02 0.05 -0.04 1.49 1.44 1x32A19 ILE 8 HG13 -0.06 0.01 -0.00 -0.04 1.21 1.12 1x32A19 ILE 8 HG23 -0.08 -0.01 0.02 -0.04 0.93 0.82 1x32A19 ILE 8 HD13 -0.09 0.02 -0.23 -0.04 0.88 0.53 1x32A19 ILE 9 H -0.18 0.18 0.25 -0.55 8.25 7.95 1x32A19 ILE 9 HA -0.38 0.08 0.97 -0.75 4.18 4.09 1x32A19 ILE 9 HB -0.46 0.01 -0.00 -0.04 1.89 1.40 1x32A19 ILE 9 HG12 -0.20 0.02 0.12 -0.04 1.49 1.39 1x32A19 ILE 9 HG13 -0.21 -0.03 0.05 -0.04 1.21 0.98 1x32A19 ILE 9 HG23 -0.40 0.08 -0.36 -0.04 0.93 0.21 1x32A19 ILE 9 HD13 -0.23 0.01 -0.05 -0.04 0.88 0.57 1x32A19 GLY 10 H -0.56 0.13 0.22 -0.55 8.43 7.68 1x32A19 GLY 10 HA2 -0.16 0.23 0.87 -0.51 4.01 4.45 1x32A19 GLY 10 HA3 -0.17 0.07 0.30 -0.51 4.01 3.70 1x32A19 SER 11 H -0.12 0.26 0.02 -0.55 8.46 8.07 1x32A19 SER 11 HA -0.41 0.04 0.63 -0.75 4.49 4.00 1x32A19 SER 11 HB2 -0.08 0.16 0.16 -0.04 3.95 4.14 1x32A19 SER 11 HB3 -0.20 -0.20 0.03 -0.04 3.93 3.52 1x32A19 ARG 12 H -0.24 0.20 -0.31 -0.55 8.46 7.56 1x32A19 ARG 12 HA 0.14 0.17 0.41 -0.75 4.34 4.31 1x32A19 ARG 12 HB2 0.40 -0.04 -0.01 -0.04 1.90 2.22 1x32A19 ARG 12 HB3 0.21 0.06 -0.04 -0.04 1.80 2.00 1x32A19 ARG 12 HG2 0.08 0.13 0.08 -0.04 1.67 1.91 1x32A19 ARG 12 HG3 0.07 -0.21 -0.68 -0.04 1.67 0.82 1x32A19 ARG 12 HD2 0.07 -0.00 -0.05 -0.04 3.22 3.20 1x32A19 ARG 12 HD3 0.15 -0.04 -0.08 -0.04 3.22 3.21 1x32A19 THR 13 H 0.22 0.08 -0.18 -0.55 8.28 7.85 1x32A19 THR 13 HA 0.39 0.31 0.99 -0.75 4.39 5.32 1x32A19 THR 13 HB 0.20 0.07 -0.48 -0.04 4.32 4.07 1x32A19 THR 13 HG23 0.27 0.06 -0.06 -0.04 1.22 1.45 1x32A19 ALA 14 H 0.12 0.28 0.48 -0.55 8.40 8.73 1x32A19 ALA 14 HA 0.06 0.20 0.81 -0.75 4.34 4.66 1x32A19 ALA 14 HB3 0.04 -0.02 0.08 -0.04 1.41 1.47 1x32A19 GLY 15 H 0.06 0.66 0.20 -0.55 8.43 8.81 1x32A19 GLY 15 HA2 0.04 -0.01 0.16 -0.51 4.01 3.70 1x32A19 GLY 15 HA3 0.04 0.29 0.87 -0.51 4.01 4.69 1x32A19 GLU 16 H 0.03 0.15 -0.24 -0.55 8.60 7.99 1x32A19 GLU 16 HA 0.02 0.10 0.37 -0.75 4.29 4.02 1x32A19 GLU 16 HB2 0.01 0.01 0.08 -0.04 2.09 2.16 1x32A19 GLU 16 HB3 0.01 -0.05 0.09 -0.04 1.99 2.00 1x32A19 GLU 16 HG2 0.01 -0.01 0.01 -0.04 2.34 2.30 1x32A19 GLU 16 HG3 0.01 0.09 -0.20 -0.04 2.34 2.19 1x32A19 GLY 17 H 0.03 -0.20 -0.29 -0.55 8.43 7.42 1x32A19 GLY 17 HA2 0.01 0.29 0.32 -0.51 4.01 4.11 1x32A19 GLY 17 HA3 0.01 0.17 -0.45 -0.51 4.01 3.23 1x32A19 ALA 18 H 0.04 0.08 0.10 -0.55 8.40 8.07 1x32A19 ALA 18 HA 0.05 0.29 0.86 -0.75 4.34 4.80 1x32A19 ALA 18 HB3 0.07 0.04 0.10 -0.04 1.41 1.58 1x32A19 MET 19 H 0.11 0.19 0.06 -0.55 8.47 8.28 1x32A19 MET 19 HA 0.16 -0.21 0.53 -0.75 4.52 4.25 1x32A19 MET 19 HB2 0.07 -0.01 -0.47 -0.04 2.15 1.70 1x32A19 MET 19 HB3 0.06 0.14 -0.00 -0.04 2.03 2.19 1x32A19 MET 19 HG2 0.10 -0.19 -0.05 -0.04 2.63 2.45 1x32A19 MET 19 HG3 0.06 0.20 -0.76 -0.04 2.56 2.02 1x32A19 MET 19 HE3 0.04 0.02 -0.03 -0.04 2.10 2.08 1x32A19 GLU 20 H 0.13 0.09 -0.22 -0.55 8.60 8.04 1x32A19 GLU 20 HA -0.07 0.03 0.30 -0.75 4.29 3.80 1x32A19 GLU 20 HB2 0.15 0.31 0.08 -0.04 2.09 2.59 1x32A19 GLU 20 HB3 -0.04 -0.00 0.13 -0.04 1.99 2.04 1x32A19 GLU 20 HG2 0.03 0.37 -0.32 -0.04 2.34 2.38 1x32A19 GLU 20 HG3 0.08 -0.23 -0.42 -0.04 2.34 1.73 1x32A19 TYR 21 H -0.22 0.14 0.17 -0.55 8.29 7.83 1x32A19 TYR 21 HA -0.21 -0.20 1.01 -0.75 4.56 4.40 1x32A19 TYR 21 HB2 -3.14 0.05 -0.09 -0.04 3.06 -0.17 1x32A19 TYR 21 HB3 -1.37 -0.06 -0.15 -0.04 2.98 1.35 1x32A19 TYR 21 HD2 -0.57 0.10 -0.09 -0.04 7.15 6.55 1x32A19 TYR 21 HE2 0.10 -0.00 -0.08 -0.04 6.85 6.83 1x32A19 LEU 22 H -0.71 0.47 0.33 -0.55 8.37 7.91 1x32A19 LEU 22 HA -0.75 0.17 0.54 -0.75 4.35 3.55 1x32A19 LEU 22 HB2 -0.71 -0.16 0.36 -0.04 1.64 1.09 1x32A19 LEU 22 HB3 -0.58 -0.01 0.03 -0.04 1.64 1.04 1x32A19 LEU 22 HG -1.82 0.05 0.12 -0.04 1.64 -0.05 1x32A19 LEU 22 HD13 -0.33 -0.00 0.15 -0.04 0.93 0.70 1x32A19 LEU 22 HD23 -0.43 0.00 0.06 -0.04 0.89 0.49 1x32A19 ILE 23 H -0.54 0.06 0.24 -0.55 8.25 7.47 1x32A19 ILE 23 HA -1.44 0.09 0.40 -0.75 4.18 2.48 1x32A19 ILE 23 HB -0.23 -0.14 0.33 -0.04 1.89 1.81 1x32A19 ILE 23 HG12 -0.12 -0.06 -0.02 -0.04 1.49 1.25 1x32A19 ILE 23 HG13 -0.26 0.00 0.15 -0.04 1.21 1.07 1x32A19 ILE 23 HG23 -0.31 -0.01 0.12 -0.04 0.93 0.69 1x32A19 ILE 23 HD13 -0.02 0.04 -0.01 -0.04 0.88 0.84 1x32A19 GLU 24 H -0.41 -0.04 0.13 -0.55 8.60 7.74 1x32A19 GLU 24 HA -0.20 0.00 0.35 -0.75 4.29 3.69 1x32A19 GLU 24 HB2 -0.45 0.21 -0.27 -0.04 2.09 1.55 1x32A19 GLU 24 HB3 -0.18 0.05 0.26 -0.04 1.99 2.08 1x32A19 GLU 24 HG2 -0.23 -0.04 0.03 -0.04 2.34 2.05 1x32A19 GLU 24 HG3 -0.20 0.01 0.02 -0.04 2.34 2.13 1x32A19 TRP 25 H -0.26 -0.26 -0.66 -0.55 7.97 6.25 1x32A19 TRP 25 HA 0.00 0.30 0.78 -0.75 4.62 4.96 1x32A19 TRP 25 HB2 0.05 -0.18 0.28 -0.04 3.23 3.34 1x32A19 TRP 25 HB3 0.05 0.45 0.24 -0.04 3.23 3.93 1x32A19 TRP 25 HD1 0.03 -0.32 -0.10 -0.04 7.22 6.79 1x32A19 TRP 25 HE1 0.10 -0.24 0.09 -0.04 10.20 10.11 1x32A19 TRP 25 HE3 0.04 0.13 -0.96 -0.04 7.59 6.75 1x32A19 TRP 25 HZ2 0.12 0.01 0.06 -0.04 7.44 7.60 1x32A19 TRP 25 HZ3 -0.01 -0.01 -0.61 -0.04 7.13 6.46 1x32A19 TRP 25 HH2 0.02 -0.37 -0.27 -0.04 7.19 6.53 1x32A19 LYS 26 H 0.05 0.07 -0.09 -0.55 8.42 7.90 1x32A19 LYS 26 HA 0.04 0.07 0.23 -0.75 4.32 3.90 1x32A19 LYS 26 HB2 0.06 0.10 -0.25 -0.04 1.87 1.73 1x32A19 LYS 26 HB3 0.03 0.07 0.14 -0.04 1.79 1.98 1x32A19 LYS 26 HG2 0.04 -0.05 -0.13 -0.04 1.46 1.28 1x32A19 LYS 26 HG3 0.02 0.05 -0.05 -0.04 1.46 1.43 1x32A19 LYS 26 HD2 0.01 0.05 0.01 -0.04 1.69 1.72 1x32A19 LYS 26 HD3 0.01 -0.07 0.01 -0.04 1.68 1.59 1x32A19 LYS 26 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1x32A19 LYS 26 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1x32A19 ASP 27 H 0.33 -0.20 -0.72 -0.55 8.40 7.26 1x32A19 ASP 27 HA 0.30 -0.09 0.12 -0.75 4.63 4.20 1x32A19 ASP 27 HB2 0.09 -0.08 -0.08 -0.04 2.71 2.60 1x32A19 ASP 27 HB3 0.05 0.33 0.02 -0.04 2.70 3.06 1x32A19 GLY 28 H 0.17 0.63 -0.15 -0.55 8.43 8.53 1x32A19 GLY 28 HA2 -0.21 0.05 0.28 -0.51 4.01 3.63 1x32A19 GLY 28 HA3 -0.32 -0.03 0.27 -0.51 4.01 3.42 1x32A19 HIS 29 H -0.25 0.15 -0.32 -0.55 8.41 7.44 1x32A19 HIS 29 HA -0.29 0.20 0.80 -0.75 4.63 4.59 1x32A19 HIS 29 HB2 -0.83 -0.09 -0.04 -0.04 3.26 2.26 1x32A19 HIS 29 HB3 -0.60 0.04 0.01 -0.04 3.20 2.60 1x32A19 HIS 29 HD2 0.20 0.06 -0.09 -0.04 6.97 7.10 1x32A19 HIS 29 HE1 0.01 0.02 -0.04 -0.04 7.75 7.69 1x32A19 SER 30 H -0.22 0.21 -0.06 -0.55 8.46 7.84 1x32A19 SER 30 HA -0.06 0.07 0.32 -0.75 4.49 4.06 1x32A19 SER 30 HB2 -0.68 -0.04 -0.26 -0.04 3.95 2.92 1x32A19 SER 30 HB3 -0.06 0.08 -0.05 -0.04 3.93 3.86 1x32A19 PRO 31 HA 0.70 -0.13 0.41 -0.51 4.44 4.91 1x32A19 PRO 31 HB2 0.22 0.18 0.10 -0.04 2.28 2.74 1x32A19 PRO 31 HB3 0.25 -0.40 0.16 -0.04 2.02 2.00 1x32A19 PRO 31 HG2 0.12 0.11 -0.01 -0.04 2.03 2.21 1x32A19 PRO 31 HG3 0.13 0.06 -0.26 -0.04 2.03 1.92 1x32A19 PRO 31 HD2 0.06 0.11 0.14 -0.04 3.68 3.95 1x32A19 PRO 31 HD3 0.17 0.01 0.02 -0.04 3.65 3.81 1x32A19 SER 32 H 0.90 0.08 0.25 -0.55 8.46 9.15 1x32A19 SER 32 HA 0.34 0.18 0.87 -0.75 4.49 5.12 1x32A19 SER 32 HB2 0.39 0.35 -0.08 -0.04 3.95 4.57 1x32A19 SER 32 HB3 -0.06 -0.02 0.01 -0.04 3.93 3.82 1x32A19 TRP 33 H 0.28 0.14 0.07 -0.55 7.97 7.92 1x32A19 TRP 33 HA 0.54 0.16 0.99 -0.75 4.62 5.56 1x32A19 TRP 33 HB2 -0.15 0.01 0.02 -0.04 3.23 3.07 1x32A19 TRP 33 HB3 -0.04 -0.04 0.22 -0.04 3.23 3.33 1x32A19 TRP 33 HD1 0.03 -0.11 -0.26 -0.04 7.22 6.85 1x32A19 TRP 33 HE1 0.03 0.08 -0.66 -0.04 10.20 9.60 1x32A19 TRP 33 HE3 -1.46 0.01 -0.05 -0.04 7.59 6.05 1x32A19 TRP 33 HZ2 0.01 0.22 0.04 -0.04 7.44 7.67 1x32A19 TRP 33 HZ3 -0.57 -0.01 -0.06 -0.04 7.13 6.46 1x32A19 TRP 33 HH2 -0.02 -0.01 -0.07 -0.04 7.19 7.05 1x32A19 VAL 34 H 0.56 0.33 -0.16 -0.55 8.24 8.41 1x32A19 VAL 34 HA 0.19 -0.01 0.53 -0.75 4.13 4.09 1x32A19 VAL 34 HB -0.20 -0.09 -0.53 -0.04 2.12 1.26 1x32A19 VAL 34 HG13 -0.33 0.05 -0.60 -0.04 0.97 0.06 1x32A19 VAL 34 HG23 -0.08 0.04 0.02 -0.04 0.95 0.89 1x32A19 PRO 35 HA 0.18 0.10 0.55 -0.51 4.44 4.76 1x32A19 PRO 35 HB2 0.08 0.19 -0.05 -0.04 2.28 2.46 1x32A19 PRO 35 HB3 0.09 -0.16 -0.06 -0.04 2.02 1.85 1x32A19 PRO 35 HG2 0.04 0.13 0.25 -0.04 2.03 2.41 1x32A19 PRO 35 HG3 0.05 0.15 0.12 -0.04 2.03 2.31 1x32A19 PRO 35 HD2 0.00 0.20 0.18 -0.04 3.68 4.02 1x32A19 PRO 35 HD3 0.08 -0.18 0.36 -0.04 3.65 3.87 1x32A19 SER 36 H 0.24 0.14 0.03 -0.55 8.46 8.32 1x32A19 SER 36 HA 0.20 0.03 0.40 -0.75 4.49 4.37 1x32A19 SER 36 HB2 0.10 -0.09 -0.16 -0.04 3.95 3.75 1x32A19 SER 36 HB3 0.09 0.39 0.48 -0.04 3.93 4.85 1x32A19 SER 37 H 0.02 0.44 -0.21 -0.55 8.46 8.17 1x32A19 SER 37 HA 0.23 0.17 0.71 -0.75 4.49 4.84 1x32A19 SER 37 HB2 0.21 0.11 -0.18 -0.04 3.95 4.05 1x32A19 SER 37 HB3 0.16 -0.05 0.09 -0.04 3.93 4.10 1x32A19 TYR 38 H -0.22 0.24 0.05 -0.55 8.29 7.82 1x32A19 TYR 38 HA -0.55 0.02 0.27 -0.75 4.56 3.55 1x32A19 TYR 38 HB2 -0.62 0.44 0.02 -0.04 3.06 2.86 1x32A19 TYR 38 HB3 -0.26 -0.15 -0.17 -0.04 2.98 2.35 1x32A19 TYR 38 HD2 -0.28 0.14 -0.22 -0.04 7.15 6.74 1x32A19 TYR 38 HE2 -0.19 0.06 -0.04 -0.04 6.85 6.65 1x32A19 ILE 39 H -1.12 0.18 -0.11 -0.55 8.25 6.64 1x32A19 ILE 39 HA 0.04 0.08 0.15 -0.75 4.18 3.70 1x32A19 ILE 39 HB -0.06 0.08 -0.22 -0.04 1.89 1.65 1x32A19 ILE 39 HG12 -0.02 -0.07 0.00 -0.04 1.49 1.36 1x32A19 ILE 39 HG13 -0.04 -0.31 0.14 -0.04 1.21 0.95 1x32A19 ILE 39 HG23 -0.12 -0.10 -0.29 -0.04 0.93 0.38 1x32A19 ILE 39 HD13 0.04 0.05 -0.20 -0.04 0.88 0.73 1x32A19 ALA 40 H -0.44 0.19 0.04 -0.55 8.40 7.64 1x32A19 ALA 40 HA -0.24 0.03 0.48 -0.75 4.34 3.85 1x32A19 ALA 40 HB3 -0.08 0.04 0.13 -0.04 1.41 1.46 1x32A19 ALA 41 H -0.08 0.15 0.43 -0.55 8.40 8.35 1x32A19 ALA 41 HA -0.02 0.09 0.38 -0.75 4.34 4.04 1x32A19 ALA 41 HB3 0.01 0.06 -0.01 -0.04 1.41 1.42 1x32A19 ASP 42 H -0.04 0.40 0.30 -0.55 8.40 8.51 1x32A19 ASP 42 HA -0.00 -0.00 0.31 -0.75 4.63 4.18 1x32A19 ASP 42 HB2 -0.01 0.32 0.31 -0.04 2.71 3.28 1x32A19 ASP 42 HB3 0.00 -0.10 0.22 -0.04 2.70 2.78 1x32A19 VAL 43 H -0.01 -0.01 -0.14 -0.55 8.24 7.53 1x32A19 VAL 43 HA -0.00 0.24 0.84 -0.75 4.13 4.45 1x32A19 VAL 43 HB -0.00 -0.04 -0.04 -0.04 2.12 2.00 1x32A19 VAL 43 HG13 -0.00 0.01 -0.01 -0.04 0.97 0.93 1x32A19 VAL 43 HG23 -0.00 0.02 -0.19 -0.04 0.95 0.74 1x32A19 VAL 44 H -0.01 -0.06 0.12 -0.55 8.24 7.74 1x32A19 VAL 44 HA -0.00 0.28 0.92 -0.75 4.13 4.57 1x32A19 VAL 44 HB -0.01 0.06 0.08 -0.04 2.12 2.20 1x32A19 VAL 44 HG13 -0.01 0.00 0.12 -0.04 0.97 1.04 1x32A19 VAL 44 HG23 -0.01 0.01 -0.19 -0.04 0.95 0.72 1x32A19 SER 45 H 0.00 0.15 0.15 -0.55 8.46 8.22 1x32A19 SER 45 HA 0.01 0.14 0.82 -0.75 4.49 4.71 1x32A19 SER 45 HB2 0.03 0.06 0.03 -0.04 3.95 4.03 1x32A19 SER 45 HB3 0.02 -0.01 0.10 -0.04 3.93 4.00 1x32A19 GLU 46 H -0.03 0.11 -0.49 -0.55 8.60 7.64 1x32A19 GLU 46 HA -0.08 0.04 0.51 -0.75 4.29 4.01 1x32A19 GLU 46 HB2 0.02 0.25 0.08 -0.04 2.09 2.40 1x32A19 GLU 46 HB3 -0.01 -0.07 -0.14 -0.04 1.99 1.73 1x32A19 GLU 46 HG2 -0.04 0.06 -0.16 -0.04 2.34 2.16 1x32A19 GLU 46 HG3 0.06 -0.06 0.11 -0.04 2.34 2.40 1x32A19 TYR 47 H -0.37 0.15 0.12 -0.55 8.29 7.64 1x32A19 TYR 47 HA -0.12 0.02 0.21 -0.75 4.56 3.92 1x32A19 TYR 47 HB2 -0.58 -0.03 -0.11 -0.04 3.06 2.31 1x32A19 TYR 47 HB3 -0.78 0.03 0.01 -0.04 2.98 2.20 1x32A19 TYR 47 HD2 0.06 -0.01 -0.03 -0.04 7.15 7.13 1x32A19 TYR 47 HE2 0.01 0.02 -0.01 -0.04 6.85 6.83