============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 14 0.840 2.031 -6.790 -5.920 -99.200 -91.000 TYR 41 0.840 -2.692 -0.711 -3.229 -99.200 -91.000 PHE 42 1.000 -0.740 -7.647 -1.968 -99.200 -91.000 PHE 48 1.000 -3.334 -6.031 4.018 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ce3A19 MET 1 HA -0.00 -0.07 0.15 -0.75 4.52 3.84 1ce3A19 MET 1 HB2 -0.00 -0.03 0.15 -0.04 2.15 2.23 1ce3A19 MET 1 HB3 -0.00 -0.04 0.08 -0.04 2.03 2.02 1ce3A19 MET 1 HG2 -0.00 -0.04 0.01 -0.04 2.63 2.56 1ce3A19 MET 1 HG3 -0.00 0.17 -0.05 -0.04 2.56 2.64 1ce3A19 MET 1 HE3 -0.00 -0.00 0.04 -0.04 2.10 2.09 1ce3A19 LYS 2 H -0.01 0.13 0.07 -0.55 8.42 8.06 1ce3A19 LYS 2 HA -0.01 -0.03 0.35 -0.75 4.32 3.88 1ce3A19 LYS 2 HB2 -0.01 0.19 -0.10 -0.04 1.87 1.91 1ce3A19 LYS 2 HB3 -0.01 -0.10 0.08 -0.04 1.79 1.71 1ce3A19 LYS 2 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.34 1ce3A19 LYS 2 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.43 1ce3A19 LYS 2 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 1ce3A19 LYS 2 HD3 -0.01 -0.03 -0.12 -0.04 1.68 1.48 1ce3A19 LYS 2 HE2 -0.01 0.21 -0.42 -0.04 2.99 2.74 1ce3A19 LYS 2 HE3 -0.01 -0.02 -0.11 -0.04 2.99 2.81 1ce3A19 ALA 3 H -0.01 0.15 0.11 -0.55 8.40 8.09 1ce3A19 ALA 3 HA -0.02 0.06 0.44 -0.75 4.34 4.07 1ce3A19 ALA 3 HB3 -0.01 0.05 -0.04 -0.04 1.41 1.36 1ce3A19 CYS 4 H -0.03 0.17 0.06 -0.55 8.50 8.15 1ce3A19 CYS 4 HA -0.03 0.05 0.41 -0.75 4.58 4.26 1ce3A19 CYS 4 HB2 -0.05 0.07 -0.14 -0.04 2.97 2.81 1ce3A19 CYS 4 HB3 -0.05 -0.12 -0.04 -0.04 2.97 2.72 1ce3A19 THR 5 H -0.03 0.07 0.10 -0.55 8.28 7.87 1ce3A19 THR 5 HA -0.02 0.07 0.52 -0.75 4.39 4.21 1ce3A19 THR 5 HB -0.03 -0.00 0.13 -0.04 4.32 4.38 1ce3A19 THR 5 HG23 -0.01 -0.04 -0.01 -0.04 1.22 1.12 1ce3A19 LEU 6 H -0.01 0.18 0.22 -0.55 8.37 8.20 1ce3A19 LEU 6 HA -0.01 0.08 0.31 -0.75 4.35 3.97 1ce3A19 LEU 6 HB2 -0.01 -0.05 0.04 -0.04 1.64 1.58 1ce3A19 LEU 6 HB3 -0.00 0.02 0.08 -0.04 1.64 1.69 1ce3A19 LEU 6 HG -0.01 0.02 0.14 -0.04 1.64 1.75 1ce3A19 LEU 6 HD13 -0.00 -0.00 0.02 -0.04 0.93 0.90 1ce3A19 LEU 6 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1ce3A19 ASN 7 H -0.01 -0.12 -0.60 -0.55 8.53 7.25 1ce3A19 ASN 7 HA -0.00 0.06 0.30 -0.75 4.76 4.36 1ce3A19 ASN 7 HB2 -0.01 -0.04 -0.11 -0.04 2.88 2.67 1ce3A19 ASN 7 HB3 -0.01 0.07 -0.02 -0.04 2.79 2.78 1ce3A19 ASN 7 HD21 -0.00 0.04 -0.00 -0.04 7.03 7.02 1ce3A19 ASN 7 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.69 1ce3A19 CYS 8 H -0.00 0.10 0.04 -0.55 8.50 8.10 1ce3A19 CYS 8 HA -0.00 -0.05 0.26 -0.75 4.58 4.03 1ce3A19 CYS 8 HB2 0.01 0.02 -0.12 -0.04 2.97 2.85 1ce3A19 CYS 8 HB3 0.02 -0.08 -0.13 -0.04 2.97 2.74 1ce3A19 ASP 9 H -0.01 0.36 -0.25 -0.55 8.40 7.95 1ce3A19 ASP 9 HA -0.01 0.15 0.51 -0.75 4.63 4.52 1ce3A19 ASP 9 HB2 -0.04 -0.10 0.18 -0.04 2.71 2.72 1ce3A19 ASP 9 HB3 -0.02 0.01 0.34 -0.04 2.70 2.99 1ce3A19 PRO 10 HA 0.01 0.14 0.21 -0.51 4.44 4.29 1ce3A19 PRO 10 HB2 0.01 0.02 0.23 -0.04 2.28 2.49 1ce3A19 PRO 10 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 1ce3A19 PRO 10 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 1ce3A19 PRO 10 HG3 0.00 0.05 0.11 -0.04 2.03 2.14 1ce3A19 PRO 10 HD2 -0.01 0.03 0.11 -0.04 3.68 3.77 1ce3A19 PRO 10 HD3 -0.00 0.27 0.33 -0.04 3.65 4.21 1ce3A19 ARG 11 H 0.01 0.61 0.30 -0.55 8.46 8.83 1ce3A19 ARG 11 HA 0.02 0.06 0.49 -0.75 4.34 4.16 1ce3A19 ARG 11 HB2 0.01 -0.05 0.01 -0.04 1.90 1.84 1ce3A19 ARG 11 HB3 0.01 0.15 -0.02 -0.04 1.80 1.89 1ce3A19 ARG 11 HG2 -0.00 -0.00 -0.41 -0.04 1.67 1.21 1ce3A19 ARG 11 HG3 -0.01 -0.07 -0.13 -0.04 1.67 1.42 1ce3A19 ARG 11 HD2 -0.01 0.05 -0.08 -0.04 3.22 3.14 1ce3A19 ARG 11 HD3 -0.02 -0.03 -0.08 -0.04 3.22 3.05 1ce3A19 ILE 12 H 0.01 0.25 0.18 -0.55 8.25 8.14 1ce3A19 ILE 12 HA 0.02 -0.03 0.50 -0.75 4.18 3.92 1ce3A19 ILE 12 HB 0.01 0.16 0.17 -0.04 1.89 2.20 1ce3A19 ILE 12 HG12 -0.04 0.03 -0.11 -0.04 1.49 1.33 1ce3A19 ILE 12 HG13 -0.02 -0.04 -0.03 -0.04 1.21 1.07 1ce3A19 ILE 12 HG23 0.07 -0.01 -0.39 -0.04 0.93 0.56 1ce3A19 ILE 12 HD13 -0.08 -0.04 -0.02 -0.04 0.88 0.70 1ce3A19 ALA 13 H 0.08 0.36 0.24 -0.55 8.40 8.53 1ce3A19 ALA 13 HA 0.14 0.24 0.76 -0.75 4.34 4.72 1ce3A19 ALA 13 HB3 0.25 0.01 -0.15 -0.04 1.41 1.48 1ce3A19 TYR 14 H 0.06 0.62 0.34 -0.55 8.29 8.76 1ce3A19 TYR 14 HA 0.09 0.10 0.37 -0.75 4.56 4.36 1ce3A19 TYR 14 HB2 0.01 -0.04 0.16 -0.04 3.06 3.14 1ce3A19 TYR 14 HB3 0.06 -0.15 -0.04 -0.04 2.98 2.81 1ce3A19 TYR 14 HD2 0.10 -0.00 -0.21 -0.04 7.15 6.99 1ce3A19 TYR 14 HE2 0.06 0.15 -0.07 -0.04 6.85 6.95 1ce3A19 GLY 15 H -0.10 0.23 0.18 -0.55 8.43 8.19 1ce3A19 GLY 15 HA2 -1.25 0.33 0.81 -0.51 4.01 3.39 1ce3A19 GLY 15 HA3 -2.03 -0.07 0.10 -0.51 4.01 1.49 1ce3A19 VAL 16 H -0.57 0.52 0.21 -0.55 8.24 7.86 1ce3A19 VAL 16 HA 0.00 0.10 0.92 -0.75 4.13 4.40 1ce3A19 VAL 16 HB 0.23 0.03 0.21 -0.04 2.12 2.55 1ce3A19 VAL 16 HG13 0.08 0.00 -0.14 -0.04 0.97 0.87 1ce3A19 VAL 16 HG23 0.30 0.00 -0.03 -0.04 0.95 1.18 1ce3A19 CYS 17 H -0.02 0.17 0.18 -0.55 8.50 8.28 1ce3A19 CYS 17 HA 0.01 0.20 0.70 -0.75 4.58 4.74 1ce3A19 CYS 17 HB2 0.02 -0.03 0.04 -0.04 2.97 2.96 1ce3A19 CYS 17 HB3 0.04 0.15 -0.00 -0.04 2.97 3.11 1ce3A19 PRO 18 HA 0.02 0.01 0.37 -0.51 4.44 4.34 1ce3A19 PRO 18 HB2 0.02 0.05 -0.02 -0.04 2.28 2.28 1ce3A19 PRO 18 HB3 0.02 0.05 0.07 -0.04 2.02 2.12 1ce3A19 PRO 18 HG2 0.02 0.05 0.07 -0.04 2.03 2.13 1ce3A19 PRO 18 HG3 0.02 0.09 0.05 -0.04 2.03 2.15 1ce3A19 PRO 18 HD2 0.03 0.09 0.08 -0.04 3.68 3.84 1ce3A19 PRO 18 HD3 0.03 0.26 -0.08 -0.04 3.65 3.82 1ce3A19 ARG 19 H 0.02 0.15 0.17 -0.55 8.46 8.24 1ce3A19 ARG 19 HA 0.02 0.01 0.32 -0.75 4.34 3.93 1ce3A19 ARG 19 HB2 0.01 0.05 -0.36 -0.04 1.90 1.57 1ce3A19 ARG 19 HB3 0.01 0.03 0.21 -0.04 1.80 2.01 1ce3A19 ARG 19 HG2 0.01 -0.02 0.04 -0.04 1.67 1.66 1ce3A19 ARG 19 HG3 0.01 0.03 0.01 -0.04 1.67 1.68 1ce3A19 ARG 19 HD2 0.01 -0.03 0.05 -0.04 3.22 3.21 1ce3A19 ARG 19 HD3 0.01 0.02 0.02 -0.04 3.22 3.24 1ce3A19 SER 20 H 0.02 0.24 -0.44 -0.55 8.46 7.73 1ce3A19 SER 20 HA 0.02 0.25 0.73 -0.75 4.49 4.74 1ce3A19 SER 20 HB2 0.03 0.01 0.13 -0.04 3.95 4.08 1ce3A19 SER 20 HB3 0.03 0.12 -0.14 -0.04 3.93 3.90 1ce3A19 GLU 21 H 0.02 0.35 -0.53 -0.55 8.60 7.89 1ce3A19 GLU 21 HA 0.01 0.08 0.25 -0.75 4.29 3.87 1ce3A19 GLU 21 HB2 0.02 0.09 0.04 -0.04 2.09 2.20 1ce3A19 GLU 21 HB3 0.01 0.03 0.04 -0.04 1.99 2.03 1ce3A19 GLU 21 HG2 0.01 0.03 -0.02 -0.04 2.34 2.32 1ce3A19 GLU 21 HG3 0.01 -0.04 -0.30 -0.04 2.34 1.97 1ce3A19 GLU 22 H 0.02 0.13 -0.98 -0.55 8.60 7.22 1ce3A19 GLU 22 HA 0.03 -0.02 0.25 -0.75 4.29 3.81 1ce3A19 GLU 22 HB2 0.02 -0.10 -0.36 -0.04 2.09 1.61 1ce3A19 GLU 22 HB3 0.02 0.13 0.14 -0.04 1.99 2.24 1ce3A19 GLU 22 HG2 0.02 0.01 -0.01 -0.04 2.34 2.32 1ce3A19 GLU 22 HG3 0.03 0.04 0.03 -0.04 2.34 2.39 1ce3A19 LYS 23 H 0.02 0.16 -0.11 -0.55 8.42 7.93 1ce3A19 LYS 23 HA -0.00 0.23 0.65 -0.75 4.32 4.44 1ce3A19 LYS 23 HB2 0.01 0.02 -0.00 -0.04 1.87 1.86 1ce3A19 LYS 23 HB3 0.00 -0.02 -0.01 -0.04 1.79 1.73 1ce3A19 LYS 23 HG2 -0.00 0.00 -0.00 -0.04 1.46 1.42 1ce3A19 LYS 23 HG3 0.00 0.16 -0.22 -0.04 1.46 1.36 1ce3A19 LYS 23 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 1ce3A19 LYS 23 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.57 1ce3A19 LYS 23 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 1ce3A19 LYS 23 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 1ce3A19 LYS 24 H 0.04 0.00 -0.07 -0.55 8.42 7.84 1ce3A19 LYS 24 HA 0.01 0.05 0.51 -0.75 4.32 4.14 1ce3A19 LYS 24 HB2 0.16 -0.03 0.21 -0.04 1.87 2.17 1ce3A19 LYS 24 HB3 0.22 -0.08 0.18 -0.04 1.79 2.06 1ce3A19 LYS 24 HG2 0.04 0.02 0.14 -0.04 1.46 1.63 1ce3A19 LYS 24 HG3 0.04 -0.07 0.07 -0.04 1.46 1.46 1ce3A19 LYS 24 HD2 -0.01 -0.07 0.36 -0.04 1.69 1.94 1ce3A19 LYS 24 HD3 0.02 0.09 0.17 -0.04 1.68 1.92 1ce3A19 LYS 24 HE2 0.03 -0.16 0.18 -0.04 2.99 3.01 1ce3A19 LYS 24 HE3 0.07 0.06 0.11 -0.04 2.99 3.19 1ce3A19 ASN 25 H -0.13 0.47 0.09 -0.55 8.53 8.41 1ce3A19 ASN 25 HA -0.30 0.12 0.58 -0.75 4.76 4.41 1ce3A19 ASN 25 HB2 -0.08 0.04 -0.01 -0.04 2.88 2.79 1ce3A19 ASN 25 HB3 -0.06 0.00 0.06 -0.04 2.79 2.76 1ce3A19 ASN 25 HD21 0.00 0.48 -0.32 -0.04 7.03 7.14 1ce3A19 ASN 25 HD22 -0.03 0.05 -0.19 -0.04 7.74 7.53 1ce3A19 ASP 26 H -0.43 0.02 -0.03 -0.55 8.40 7.41 1ce3A19 ASP 26 HA -0.21 0.17 0.56 -0.75 4.63 4.39 1ce3A19 ASP 26 HB2 -0.11 -0.05 -0.25 -0.04 2.71 2.26 1ce3A19 ASP 26 HB3 -0.09 0.03 0.12 -0.04 2.70 2.72 1ce3A19 ARG 27 H -0.72 0.04 -0.10 -0.55 8.46 7.12 1ce3A19 ARG 27 HA 0.14 -0.09 0.11 -0.75 4.34 3.75 1ce3A19 ARG 27 HB2 0.13 -0.05 -0.00 -0.04 1.90 1.94 1ce3A19 ARG 27 HB3 -0.01 0.02 -0.17 -0.04 1.80 1.59 1ce3A19 ARG 27 HG2 0.11 0.39 -0.05 -0.04 1.67 2.07 1ce3A19 ARG 27 HG3 0.12 -0.13 0.02 -0.04 1.67 1.64 1ce3A19 ARG 27 HD2 0.03 0.03 0.07 -0.04 3.22 3.31 1ce3A19 ARG 27 HD3 0.05 -0.02 -0.01 -0.04 3.22 3.20 1ce3A19 ILE 28 H 0.12 -0.07 0.06 -0.55 8.25 7.81 1ce3A19 ILE 28 HA 0.03 0.17 0.57 -0.75 4.18 4.19 1ce3A19 ILE 28 HB 0.11 -0.01 0.01 -0.04 1.89 1.97 1ce3A19 ILE 28 HG12 0.04 0.02 -0.03 -0.04 1.49 1.49 1ce3A19 ILE 28 HG13 0.01 0.11 -0.12 -0.04 1.21 1.16 1ce3A19 ILE 28 HG23 0.05 0.04 0.02 -0.04 0.93 1.00 1ce3A19 ILE 28 HD13 0.04 -0.07 -0.03 -0.04 0.88 0.77 1ce3A19 CYS 29 H 0.05 0.13 0.07 -0.55 8.50 8.21 1ce3A19 CYS 29 HA 0.05 0.21 0.84 -0.75 4.58 4.92 1ce3A19 CYS 29 HB2 0.03 0.03 0.03 -0.04 2.97 3.01 1ce3A19 CYS 29 HB3 0.02 -0.01 0.21 -0.04 2.97 3.15 1ce3A19 THR 30 H 0.06 0.39 0.03 -0.55 8.28 8.21 1ce3A19 THR 30 HA 0.01 0.27 0.48 -0.75 4.39 4.40 1ce3A19 THR 30 HB 0.07 0.11 -0.25 -0.04 4.32 4.21 1ce3A19 THR 30 HG23 0.21 -0.00 -0.35 -0.04 1.22 1.03 1ce3A19 ASN 31 H -0.06 0.29 0.14 -0.55 8.53 8.35 1ce3A19 ASN 31 HA -0.07 0.13 0.87 -0.75 4.76 4.95 1ce3A19 ASN 31 HB2 -0.07 -0.10 0.09 -0.04 2.88 2.75 1ce3A19 ASN 31 HB3 -0.04 0.09 -0.07 -0.04 2.79 2.73 1ce3A19 ASN 31 HD21 -0.07 -0.08 -0.01 -0.04 7.03 6.83 1ce3A19 ASN 31 HD22 -0.06 0.10 0.00 -0.04 7.74 7.74 1ce3A19 CYS 32 H -0.13 0.17 0.11 -0.55 8.50 8.10 1ce3A19 CYS 32 HA -0.47 0.00 0.29 -0.75 4.58 3.66 1ce3A19 CYS 32 HB2 -0.16 -0.01 0.04 -0.04 2.97 2.81 1ce3A19 CYS 32 HB3 -0.13 -0.03 0.08 -0.04 2.97 2.85 1ce3A19 CYS 33 H -0.13 0.00 -0.17 -0.55 8.50 7.65 1ce3A19 CYS 33 HA -0.10 0.18 0.27 -0.75 4.58 4.17 1ce3A19 CYS 33 HB2 -0.07 -0.02 0.08 -0.04 2.97 2.91 1ce3A19 CYS 33 HB3 -0.08 -0.09 0.05 -0.04 2.97 2.81 1ce3A19 ALA 34 H -0.13 -0.05 -0.33 -0.55 8.40 7.34 1ce3A19 ALA 34 HA -0.08 -0.02 0.29 -0.75 4.34 3.79 1ce3A19 ALA 34 HB3 -0.08 0.02 -0.00 -0.04 1.41 1.30 1ce3A19 GLY 35 H -0.40 0.15 -0.52 -0.55 8.43 7.12 1ce3A19 GLY 35 HA2 -0.23 -0.03 0.26 -0.51 4.01 3.50 1ce3A19 GLY 35 HA3 -1.08 -0.11 0.21 -0.51 4.01 2.53 1ce3A19 THR 36 H 0.15 0.00 0.08 -0.55 8.28 7.96 1ce3A19 THR 36 HA -0.01 0.25 0.76 -0.75 4.39 4.64 1ce3A19 THR 36 HB 0.06 0.05 0.01 -0.04 4.32 4.40 1ce3A19 THR 36 HG23 0.02 0.00 0.15 -0.04 1.22 1.35 1ce3A19 LYS 37 H 0.01 0.17 0.27 -0.55 8.42 8.32 1ce3A19 LYS 37 HA 0.02 0.36 0.63 -0.75 4.32 4.59 1ce3A19 LYS 37 HB2 0.01 0.04 0.13 -0.04 1.87 2.01 1ce3A19 LYS 37 HB3 0.01 -0.01 0.21 -0.04 1.79 1.96 1ce3A19 LYS 37 HG2 0.01 0.02 0.01 -0.04 1.46 1.45 1ce3A19 LYS 37 HG3 0.02 0.02 -0.28 -0.04 1.46 1.18 1ce3A19 LYS 37 HD2 0.03 -0.15 0.16 -0.04 1.69 1.69 1ce3A19 LYS 37 HD3 0.02 0.02 0.05 -0.04 1.68 1.73 1ce3A19 LYS 37 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1ce3A19 LYS 37 HE3 0.02 0.00 -0.01 -0.04 2.99 2.97 1ce3A19 GLY 38 H 0.04 0.24 0.18 -0.55 8.43 8.34 1ce3A19 GLY 38 HA2 0.04 0.01 0.41 -0.51 4.01 3.95 1ce3A19 GLY 38 HA3 0.03 0.11 0.64 -0.51 4.01 4.29 1ce3A19 CYS 39 H 0.07 0.11 -0.98 -0.55 8.50 7.15 1ce3A19 CYS 39 HA 0.01 0.23 0.42 -0.75 4.58 4.48 1ce3A19 CYS 39 HB2 0.24 0.11 -0.34 -0.04 2.97 2.93 1ce3A19 CYS 39 HB3 0.00 -0.19 -0.25 -0.04 2.97 2.49 1ce3A19 LYS 40 H -0.25 0.11 -0.06 -0.55 8.42 7.67 1ce3A19 LYS 40 HA 0.05 0.24 0.84 -0.75 4.32 4.70 1ce3A19 LYS 40 HB2 -0.05 -0.08 0.28 -0.04 1.87 1.98 1ce3A19 LYS 40 HB3 0.20 -0.03 0.12 -0.04 1.79 2.04 1ce3A19 LYS 40 HG2 0.22 0.07 -0.03 -0.04 1.46 1.68 1ce3A19 LYS 40 HG3 0.07 0.12 -0.38 -0.04 1.46 1.23 1ce3A19 LYS 40 HD2 0.08 0.03 -0.02 -0.04 1.69 1.74 1ce3A19 LYS 40 HD3 0.15 -0.04 0.01 -0.04 1.68 1.76 1ce3A19 LYS 40 HE2 0.36 -0.06 0.01 -0.04 2.99 3.26 1ce3A19 LYS 40 HE3 0.05 0.02 -0.01 -0.04 2.99 3.00 1ce3A19 TYR 41 H -0.28 0.42 0.19 -0.55 8.29 8.06 1ce3A19 TYR 41 HA -0.76 0.19 0.95 -0.75 4.56 4.18 1ce3A19 TYR 41 HB2 -0.36 -0.12 0.05 -0.04 3.06 2.59 1ce3A19 TYR 41 HB3 -0.30 0.02 -0.10 -0.04 2.98 2.56 1ce3A19 TYR 41 HD2 -0.17 -0.00 -0.33 -0.04 7.15 6.61 1ce3A19 TYR 41 HE2 -0.05 0.01 -0.16 -0.04 6.85 6.60 1ce3A19 PHE 42 H -0.99 0.57 0.52 -0.55 8.34 7.89 1ce3A19 PHE 42 HA -0.20 -0.01 1.02 -0.75 4.62 4.68 1ce3A19 PHE 42 HB2 -0.18 0.07 -0.12 -0.04 3.15 2.87 1ce3A19 PHE 42 HB3 -0.08 -0.08 -0.38 -0.04 3.06 2.49 1ce3A19 PHE 42 HD2 -0.49 -0.05 -0.03 -0.04 7.28 6.66 1ce3A19 PHE 42 HE2 -0.40 -0.04 -0.06 -0.04 7.38 6.84 1ce3A19 PHE 42 HZ -0.11 -0.05 0.09 -0.04 7.32 7.21 1ce3A19 SER 43 H 0.06 0.61 0.30 -0.55 8.46 8.89 1ce3A19 SER 43 HA 0.05 0.02 0.71 -0.75 4.49 4.52 1ce3A19 SER 43 HB2 0.05 -0.03 0.16 -0.04 3.95 4.08 1ce3A19 SER 43 HB3 0.04 -0.04 0.30 -0.04 3.93 4.19 1ce3A19 ASP 44 H 0.06 0.39 0.21 -0.55 8.40 8.51 1ce3A19 ASP 44 HA 0.12 0.13 0.54 -0.75 4.63 4.66 1ce3A19 ASP 44 HB2 0.06 0.06 0.07 -0.04 2.71 2.85 1ce3A19 ASP 44 HB3 0.04 0.03 -0.04 -0.04 2.70 2.69 1ce3A19 ASP 45 H 0.04 0.03 -0.05 -0.55 8.40 7.88 1ce3A19 ASP 45 HA 0.03 0.13 0.38 -0.75 4.63 4.41 1ce3A19 ASP 45 HB2 0.03 0.01 0.07 -0.04 2.71 2.77 1ce3A19 ASP 45 HB3 0.03 -0.05 -0.05 -0.04 2.70 2.58 1ce3A19 GLY 46 H 0.04 0.03 -0.96 -0.55 8.43 7.00 1ce3A19 GLY 46 HA2 -0.03 0.03 0.17 -0.51 4.01 3.67 1ce3A19 GLY 46 HA3 -0.01 0.14 0.45 -0.51 4.01 4.07 1ce3A19 THR 47 H 0.06 0.08 -0.06 -0.55 8.28 7.81 1ce3A19 THR 47 HA 0.09 0.13 0.59 -0.75 4.39 4.44 1ce3A19 THR 47 HB 0.05 -0.13 -0.07 -0.04 4.32 4.13 1ce3A19 THR 47 HG23 0.08 0.05 -0.09 -0.04 1.22 1.21 1ce3A19 PHE 48 H 0.26 0.18 0.07 -0.55 8.34 8.31 1ce3A19 PHE 48 HA 0.18 -0.05 0.37 -0.75 4.62 4.37 1ce3A19 PHE 48 HB2 0.17 0.01 0.06 -0.04 3.15 3.35 1ce3A19 PHE 48 HB3 0.07 0.02 0.10 -0.04 3.06 3.21 1ce3A19 PHE 48 HD2 0.05 -0.00 -0.26 -0.04 7.28 7.02 1ce3A19 PHE 48 HE2 -0.03 0.03 -0.15 -0.04 7.38 7.19 1ce3A19 PHE 48 HZ -0.01 -0.05 -0.40 -0.04 7.32 6.81 1ce3A19 VAL 49 H -0.49 0.38 0.51 -0.55 8.24 8.08 1ce3A19 VAL 49 HA -0.07 0.15 0.84 -0.75 4.13 4.30 1ce3A19 VAL 49 HB -0.21 0.08 0.18 -0.04 2.12 2.14 1ce3A19 VAL 49 HG13 -0.08 -0.02 -0.06 -0.04 0.97 0.77 1ce3A19 VAL 49 HG23 -0.04 -0.04 0.05 -0.04 0.95 0.88 1ce3A19 CYS 50 H -0.81 0.57 0.40 -0.55 8.50 8.11 1ce3A19 CYS 50 HA -0.14 0.16 0.48 -0.75 4.58 4.33 1ce3A19 CYS 50 HB2 -0.07 0.07 0.12 -0.04 2.97 3.05 1ce3A19 CYS 50 HB3 -0.15 0.00 -0.29 -0.04 2.97 2.49 1ce3A19 GLU 51 H 0.01 0.27 0.00 -0.55 8.60 8.33 1ce3A19 GLU 51 HA 0.07 0.07 0.58 -0.75 4.29 4.26 1ce3A19 GLU 51 HB2 0.28 0.07 0.03 -0.04 2.09 2.44 1ce3A19 GLU 51 HB3 0.15 -0.04 0.10 -0.04 1.99 2.15 1ce3A19 GLU 51 HG2 0.06 -0.13 0.19 -0.04 2.34 2.42 1ce3A19 GLU 51 HG3 0.08 0.05 -0.02 -0.04 2.34 2.41 1ce3A19 GLY 52 H 0.02 -0.06 -0.42 -0.55 8.43 7.43 1ce3A19 GLY 52 HA2 -0.46 0.03 0.23 -0.51 4.01 3.29 1ce3A19 GLY 52 HA3 -0.10 0.01 0.06 -0.51 4.01 3.47 1ce3A19 GLU 53 H -0.07 0.02 -0.81 -0.55 8.60 7.19 1ce3A19 GLU 53 HA -0.03 -0.14 0.17 -0.75 4.29 3.55 1ce3A19 GLU 53 HB2 -0.05 0.07 0.32 -0.04 2.09 2.40 1ce3A19 GLU 53 HB3 -0.08 -0.02 -0.07 -0.04 1.99 1.78 1ce3A19 GLU 53 HG2 -0.03 -0.06 0.02 -0.04 2.34 2.22 1ce3A19 GLU 53 HG3 -0.04 -0.00 0.02 -0.04 2.34 2.28 1ce3A19 SER 54 H -0.02 -0.21 0.10 -0.55 8.46 7.78 1ce3A19 SER 54 HA -0.01 -0.12 0.31 -0.75 4.49 3.91 1ce3A19 SER 54 HB2 -0.01 0.04 0.08 -0.04 3.95 4.02 1ce3A19 SER 54 HB3 -0.01 -0.09 -0.01 -0.04 3.93 3.78