============================================================================= 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. PHE 12 1.000 37.928 10.164 25.554 -99.200 -91.000 HIS 14 0.900 43.092 1.894 23.381 -99.200 -91.000 TYR 28 0.840 38.078 18.887 28.789 -99.200 -91.000 TYR 43 0.840 31.149 29.522 28.988 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0sB1 LEU 0 HA 0.00 0.08 0.14 -0.75 4.35 3.82 1f0sB1 LEU 0 HB2 -0.01 -0.13 0.07 -0.04 1.64 1.53 1f0sB1 LEU 0 HB3 -0.00 0.05 -0.06 -0.04 1.64 1.59 1f0sB1 LEU 0 HG 0.00 0.06 -0.07 -0.04 1.64 1.59 1f0sB1 LEU 0 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 1f0sB1 LEU 0 HD23 0.00 0.03 -0.30 -0.04 0.89 0.57 1f0sB1 CYS 1 H -0.01 0.16 -0.01 -0.55 8.50 8.09 1f0sB1 CYS 1 HA 0.00 0.12 0.14 -0.75 4.58 4.10 1f0sB1 CYS 1 HB2 -0.03 -0.02 -0.07 -0.04 2.97 2.81 1f0sB1 CYS 1 HB3 -0.01 0.05 -0.08 -0.04 2.97 2.89 1f0sB1 SER 2 H -0.01 0.16 -0.55 -0.55 8.46 7.51 1f0sB1 SER 2 HA -0.01 0.12 0.55 -0.75 4.49 4.40 1f0sB1 SER 2 HB2 -0.01 0.08 -0.07 -0.04 3.95 3.91 1f0sB1 SER 2 HB3 -0.01 -0.00 0.06 -0.04 3.93 3.94 1f0sB1 LEU 3 H -0.00 0.51 -0.47 -0.55 8.37 7.87 1f0sB1 LEU 3 HA -0.00 0.10 0.76 -0.75 4.35 4.45 1f0sB1 LEU 3 HB2 -0.00 0.00 0.01 -0.04 1.64 1.61 1f0sB1 LEU 3 HB3 -0.00 0.17 0.21 -0.04 1.64 1.97 1f0sB1 LEU 3 HG -0.00 -0.02 -0.01 -0.04 1.64 1.57 1f0sB1 LEU 3 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.85 1f0sB1 LEU 3 HD23 -0.00 -0.00 -0.18 -0.04 0.89 0.66 1f0sB1 ASP 4 H -0.00 0.23 0.03 -0.55 8.40 8.11 1f0sB1 ASP 4 HA -0.00 0.05 0.28 -0.75 4.63 4.21 1f0sB1 ASP 4 HB2 -0.00 -0.03 -0.09 -0.04 2.71 2.55 1f0sB1 ASP 4 HB3 -0.00 0.08 0.02 -0.04 2.70 2.76 1f0sB1 ASN 5 H 0.00 0.14 -0.41 -0.55 8.53 7.72 1f0sB1 ASN 5 HA 0.01 0.21 0.27 -0.75 4.76 4.50 1f0sB1 ASN 5 HB2 0.01 -0.09 -0.20 -0.04 2.88 2.56 1f0sB1 ASN 5 HB3 0.00 0.18 0.05 -0.04 2.79 2.99 1f0sB1 ASN 5 HD21 0.03 0.54 -0.08 -0.04 7.03 7.47 1f0sB1 ASN 5 HD22 0.00 0.25 -0.17 -0.04 7.74 7.78 1f0sB1 GLY 6 H 0.00 0.52 -0.48 -0.55 8.43 7.92 1f0sB1 GLY 6 HA2 0.01 0.12 0.18 -0.51 4.01 3.80 1f0sB1 GLY 6 HA3 0.01 -0.06 0.27 -0.51 4.01 3.71 1f0sB1 ASP 7 H 0.00 0.49 -0.43 -0.55 8.40 7.91 1f0sB1 ASP 7 HA -0.00 0.02 0.24 -0.75 4.63 4.14 1f0sB1 ASP 7 HB2 0.00 -0.05 -0.37 -0.04 2.71 2.25 1f0sB1 ASP 7 HB3 0.00 0.07 0.21 -0.04 2.70 2.94 1f0sB1 CYS 8 H 0.00 0.36 -0.43 -0.55 8.50 7.89 1f0sB1 CYS 8 HA -0.01 0.03 0.50 -0.75 4.58 4.34 1f0sB1 CYS 8 HB2 0.01 0.15 -0.13 -0.04 2.97 2.96 1f0sB1 CYS 8 HB3 -0.00 -0.13 -0.01 -0.04 2.97 2.78 1f0sB1 ASP 9 H -0.04 0.44 0.15 -0.55 8.40 8.40 1f0sB1 ASP 9 HA -0.05 0.10 0.51 -0.75 4.63 4.45 1f0sB1 ASP 9 HB2 -0.08 0.08 0.22 -0.04 2.71 2.88 1f0sB1 ASP 9 HB3 -0.12 -0.00 0.00 -0.04 2.70 2.54 1f0sB1 GLN 10 H -0.10 0.08 -0.07 -0.55 8.47 7.84 1f0sB1 GLN 10 HA -0.10 0.21 0.83 -0.75 4.36 4.54 1f0sB1 GLN 10 HB2 -0.44 0.15 0.27 -0.04 2.15 2.09 1f0sB1 GLN 10 HB3 -0.68 -0.09 0.18 -0.04 2.02 1.39 1f0sB1 GLN 10 HG2 -0.31 0.08 -0.04 -0.04 2.40 2.10 1f0sB1 GLN 10 HG3 -0.29 -0.04 -0.46 -0.04 2.39 1.55 1f0sB1 GLN 10 HE21 -1.70 0.00 -0.09 -0.04 6.97 5.14 1f0sB1 GLN 10 HE22 -0.60 0.08 -0.08 -0.04 7.69 7.05 1f0sB1 PHE 11 H -0.46 0.11 0.13 -0.55 8.34 7.57 1f0sB1 PHE 11 HA -0.00 0.04 0.39 -0.75 4.62 4.29 1f0sB1 PHE 11 HB2 0.00 -0.06 -0.06 -0.04 3.15 2.99 1f0sB1 PHE 11 HB3 0.03 0.03 -0.06 -0.04 3.06 3.01 1f0sB1 PHE 11 HD2 -0.01 0.03 -0.19 -0.04 7.28 7.07 1f0sB1 PHE 11 HE2 -0.01 0.04 -0.14 -0.04 7.38 7.22 1f0sB1 PHE 11 HZ -0.00 -0.02 -0.05 -0.04 7.32 7.20 1f0sB1 CYS 12 H 0.14 0.18 0.21 -0.55 8.50 8.49 1f0sB1 CYS 12 HA 0.10 0.27 0.93 -0.75 4.58 5.12 1f0sB1 CYS 12 HB2 0.05 0.21 -0.06 -0.04 2.97 3.13 1f0sB1 CYS 12 HB3 0.04 -0.09 0.06 -0.04 2.97 2.93 1f0sB1 HIS 13 H 0.13 0.65 0.31 -0.55 8.41 8.95 1f0sB1 HIS 13 HA 0.01 0.12 0.85 -0.75 4.63 4.85 1f0sB1 HIS 13 HB2 0.02 -0.00 -0.16 -0.04 3.26 3.08 1f0sB1 HIS 13 HB3 0.02 -0.00 -0.01 -0.04 3.20 3.16 1f0sB1 HIS 13 HD2 0.00 -0.00 -0.36 -0.04 6.97 6.56 1f0sB1 HIS 13 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.67 1f0sB1 GLU 14 H -0.25 0.17 0.11 -0.55 8.60 8.09 1f0sB1 GLU 14 HA 0.03 0.42 1.04 -0.75 4.29 5.02 1f0sB1 GLU 14 HB2 -0.07 -0.03 0.22 -0.04 2.09 2.17 1f0sB1 GLU 14 HB3 -0.01 0.03 0.02 -0.04 1.99 1.99 1f0sB1 GLU 14 HG2 -0.02 -0.01 -0.06 -0.04 2.34 2.21 1f0sB1 GLU 14 HG3 -0.06 -0.02 -0.06 -0.04 2.34 2.16 1f0sB1 GLU 15 H 0.08 0.41 0.12 -0.55 8.60 8.66 1f0sB1 GLU 15 HA 0.09 0.13 0.93 -0.75 4.29 4.69 1f0sB1 GLU 15 HB2 0.09 0.02 -0.07 -0.04 2.09 2.10 1f0sB1 GLU 15 HB3 0.04 0.04 -0.10 -0.04 1.99 1.94 1f0sB1 GLU 15 HG2 0.04 -0.04 0.03 -0.04 2.34 2.32 1f0sB1 GLU 15 HG3 0.07 0.01 -0.03 -0.04 2.34 2.35 1f0sB1 GLN 16 H 0.04 0.16 0.14 -0.55 8.47 8.25 1f0sB1 GLN 16 HA 0.02 0.02 0.33 -0.75 4.36 3.98 1f0sB1 GLN 16 HB2 0.02 -0.03 -0.29 -0.04 2.15 1.81 1f0sB1 GLN 16 HB3 0.01 0.07 0.20 -0.04 2.02 2.26 1f0sB1 GLN 16 HG2 0.01 0.02 0.02 -0.04 2.40 2.41 1f0sB1 GLN 16 HG3 0.01 0.01 0.06 -0.04 2.39 2.44 1f0sB1 GLN 16 HE21 0.01 0.00 -0.00 -0.04 6.97 6.94 1f0sB1 GLN 16 HE22 0.01 0.03 -0.02 -0.04 7.69 7.66 1f0sB1 ASN 17 H 0.02 0.04 -0.38 -0.55 8.53 7.67 1f0sB1 ASN 17 HA 0.01 -0.03 0.20 -0.75 4.76 4.18 1f0sB1 ASN 17 HB2 0.01 -0.10 -0.36 -0.04 2.88 2.38 1f0sB1 ASN 17 HB3 0.01 0.13 0.19 -0.04 2.79 3.08 1f0sB1 ASN 17 HD21 0.00 -0.02 0.03 -0.04 7.03 7.00 1f0sB1 ASN 17 HD22 0.00 0.02 0.03 -0.04 7.74 7.75 1f0sB1 SER 18 H 0.02 0.46 -0.29 -0.55 8.46 8.11 1f0sB1 SER 18 HA 0.01 0.13 0.81 -0.75 4.49 4.69 1f0sB1 SER 18 HB2 0.02 0.09 -0.15 -0.04 3.95 3.87 1f0sB1 SER 18 HB3 0.02 -0.03 -0.09 -0.04 3.93 3.79 1f0sB1 VAL 19 H 0.02 0.21 0.17 -0.55 8.24 8.09 1f0sB1 VAL 19 HA 0.03 0.16 1.01 -0.75 4.13 4.58 1f0sB1 VAL 19 HB 0.02 0.02 0.14 -0.04 2.12 2.25 1f0sB1 VAL 19 HG13 0.02 0.03 -0.21 -0.04 0.97 0.77 1f0sB1 VAL 19 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.72 1f0sB1 VAL 20 H 0.07 0.67 0.39 -0.55 8.24 8.82 1f0sB1 VAL 20 HA 0.03 0.20 1.01 -0.75 4.13 4.62 1f0sB1 VAL 20 HB 0.06 -0.08 0.02 -0.04 2.12 2.08 1f0sB1 VAL 20 HG13 0.05 0.01 -0.18 -0.04 0.97 0.80 1f0sB1 VAL 20 HG23 0.02 0.01 0.00 -0.04 0.95 0.95 1f0sB1 CYS 21 H 0.03 0.25 0.23 -0.55 8.50 8.47 1f0sB1 CYS 21 HA 0.06 0.29 0.98 -0.75 4.58 5.16 1f0sB1 CYS 21 HB2 0.01 0.29 0.22 -0.04 2.97 3.45 1f0sB1 CYS 21 HB3 0.01 -0.05 0.18 -0.04 2.97 3.06 1f0sB1 SER 22 H 0.07 0.55 0.28 -0.55 8.46 8.81 1f0sB1 SER 22 HA 0.03 0.11 0.58 -0.75 4.49 4.46 1f0sB1 SER 22 HB2 0.15 -0.02 0.08 -0.04 3.95 4.12 1f0sB1 SER 22 HB3 0.09 0.09 -0.14 -0.04 3.93 3.93 1f0sB1 CYS 23 H 0.00 0.23 0.12 -0.55 8.50 8.31 1f0sB1 CYS 23 HA -0.57 0.10 0.93 -0.75 4.58 4.29 1f0sB1 CYS 23 HB2 -0.02 0.11 -0.24 -0.04 2.97 2.79 1f0sB1 CYS 23 HB3 -0.23 -0.02 -0.04 -0.04 2.97 2.64 1f0sB1 ALA 24 H -0.50 0.11 0.07 -0.55 8.40 7.53 1f0sB1 ALA 24 HA 0.15 0.07 0.46 -0.75 4.34 4.26 1f0sB1 ALA 24 HB3 -0.04 0.02 0.04 -0.04 1.41 1.40 1f0sB1 ARG 25 H 0.13 0.09 0.16 -0.55 8.46 8.29 1f0sB1 ARG 25 HA 0.08 0.06 0.47 -0.75 4.34 4.20 1f0sB1 ARG 25 HB2 0.09 -0.02 0.20 -0.04 1.90 2.13 1f0sB1 ARG 25 HB3 0.07 0.02 0.06 -0.04 1.80 1.90 1f0sB1 ARG 25 HG2 0.04 0.01 0.03 -0.04 1.67 1.71 1f0sB1 ARG 25 HG3 0.05 0.02 0.10 -0.04 1.67 1.80 1f0sB1 ARG 25 HD2 0.03 0.01 0.03 -0.04 3.22 3.25 1f0sB1 ARG 25 HD3 0.05 0.00 0.05 -0.04 3.22 3.28 1f0sB1 GLY 26 H 0.05 0.18 0.24 -0.55 8.43 8.35 1f0sB1 GLY 26 HA2 -0.04 -0.00 0.36 -0.51 4.01 3.82 1f0sB1 GLY 26 HA3 -0.04 0.16 0.86 -0.51 4.01 4.48 1f0sB1 TYR 27 H 0.15 0.36 0.08 -0.55 8.29 8.33 1f0sB1 TYR 27 HA -0.03 0.21 0.85 -0.75 4.56 4.84 1f0sB1 TYR 27 HB2 -0.07 0.07 -0.12 -0.04 3.06 2.90 1f0sB1 TYR 27 HB3 -0.06 -0.07 -0.21 -0.04 2.98 2.60 1f0sB1 TYR 27 HD2 -0.05 0.02 -0.57 -0.04 7.15 6.51 1f0sB1 TYR 27 HE2 -0.03 0.02 -0.13 -0.04 6.85 6.67 1f0sB1 THR 28 H 0.09 0.76 0.24 -0.55 8.28 8.82 1f0sB1 THR 28 HA 0.04 0.14 0.92 -0.75 4.39 4.74 1f0sB1 THR 28 HB 0.02 0.07 -0.11 -0.04 4.32 4.26 1f0sB1 THR 28 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 1f0sB1 LEU 29 H 0.02 0.13 0.08 -0.55 8.37 8.06 1f0sB1 LEU 29 HA 0.01 0.14 0.44 -0.75 4.35 4.17 1f0sB1 LEU 29 HB2 0.01 -0.07 0.09 -0.04 1.64 1.63 1f0sB1 LEU 29 HB3 0.01 0.02 0.05 -0.04 1.64 1.69 1f0sB1 LEU 29 HG 0.00 -0.09 -0.26 -0.04 1.64 1.25 1f0sB1 LEU 29 HD13 -0.01 -0.00 -0.42 -0.04 0.93 0.46 1f0sB1 LEU 29 HD23 0.01 0.05 -0.00 -0.04 0.89 0.90 1f0sB1 ALA 30 H 0.01 0.83 0.23 -0.55 8.40 8.92 1f0sB1 ALA 30 HA 0.01 0.11 0.36 -0.75 4.34 4.07 1f0sB1 ALA 30 HB3 0.00 -0.06 0.05 -0.04 1.41 1.36 1f0sB1 ASP 31 H 0.00 0.15 0.15 -0.55 8.40 8.16 1f0sB1 ASP 31 HA 0.00 0.17 0.45 -0.75 4.63 4.50 1f0sB1 ASP 31 HB2 0.00 -0.04 0.14 -0.04 2.71 2.77 1f0sB1 ASP 31 HB3 0.00 0.04 0.03 -0.04 2.70 2.74 1f0sB1 ASN 32 H 0.00 -0.01 -0.29 -0.55 8.53 7.68 1f0sB1 ASN 32 HA 0.00 0.21 0.57 -0.75 4.76 4.78 1f0sB1 ASN 32 HB2 0.00 0.10 0.16 -0.04 2.88 3.09 1f0sB1 ASN 32 HB3 0.00 0.01 0.07 -0.04 2.79 2.83 1f0sB1 ASN 32 HD21 -0.00 -0.01 0.03 -0.04 7.03 7.00 1f0sB1 ASN 32 HD22 -0.00 0.08 0.03 -0.04 7.74 7.81 1f0sB1 GLY 33 H 0.00 0.41 -0.78 -0.55 8.43 7.52 1f0sB1 GLY 33 HA2 0.01 0.09 0.20 -0.51 4.01 3.79 1f0sB1 GLY 33 HA3 0.01 0.06 0.27 -0.51 4.01 3.84 1f0sB1 LYS 34 H -0.00 -0.20 -0.62 -0.55 8.42 7.04 1f0sB1 LYS 34 HA -0.00 0.21 0.99 -0.75 4.32 4.76 1f0sB1 LYS 34 HB2 -0.00 -0.17 0.04 -0.04 1.87 1.70 1f0sB1 LYS 34 HB3 -0.01 0.26 -0.02 -0.04 1.79 1.98 1f0sB1 LYS 34 HG2 0.00 0.04 -0.19 -0.04 1.46 1.27 1f0sB1 LYS 34 HG3 0.00 0.29 -0.13 -0.04 1.46 1.59 1f0sB1 LYS 34 HD2 -0.00 -0.11 0.00 -0.04 1.69 1.54 1f0sB1 LYS 34 HD3 0.00 0.15 -0.04 -0.04 1.68 1.75 1f0sB1 LYS 34 HE2 0.00 0.06 -0.02 -0.04 2.99 3.00 1f0sB1 LYS 34 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 1f0sB1 ALA 35 H -0.01 -0.04 0.05 -0.55 8.40 7.86 1f0sB1 ALA 35 HA -0.03 0.12 0.50 -0.75 4.34 4.19 1f0sB1 ALA 35 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 1f0sB1 CYS 36 H -0.03 0.23 0.15 -0.55 8.50 8.31 1f0sB1 CYS 36 HA 0.01 0.19 0.77 -0.75 4.58 4.81 1f0sB1 CYS 36 HB2 -0.18 0.02 0.08 -0.04 2.97 2.85 1f0sB1 CYS 36 HB3 -0.11 -0.00 -0.13 -0.04 2.97 2.68 1f0sB1 ILE 37 H 0.08 0.92 0.24 -0.55 8.25 8.94 1f0sB1 ILE 37 HA 0.08 0.21 0.92 -0.75 4.18 4.63 1f0sB1 ILE 37 HB 0.02 -0.01 0.04 -0.04 1.89 1.90 1f0sB1 ILE 37 HG12 0.03 -0.03 -0.15 -0.04 1.49 1.30 1f0sB1 ILE 37 HG13 0.01 -0.03 -0.06 -0.04 1.21 1.08 1f0sB1 ILE 37 HG23 -0.00 0.06 -0.05 -0.04 0.93 0.90 1f0sB1 ILE 37 HD13 0.01 0.01 -0.12 -0.04 0.88 0.74 1f0sB1 PRO 38 HA -0.61 0.10 0.58 -0.51 4.44 4.00 1f0sB1 PRO 38 HB2 -0.16 0.09 0.02 -0.04 2.28 2.19 1f0sB1 PRO 38 HB3 -0.39 0.03 0.12 -0.04 2.02 1.74 1f0sB1 PRO 38 HG2 -0.04 0.02 0.09 -0.04 2.03 2.05 1f0sB1 PRO 38 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 1f0sB1 PRO 38 HD2 -0.01 0.08 0.20 -0.04 3.68 3.90 1f0sB1 PRO 38 HD3 0.08 0.20 0.30 -0.04 3.65 4.19 1f0sB1 THR 39 H -0.26 0.74 0.35 -0.55 8.28 8.56 1f0sB1 THR 39 HA -0.06 0.05 0.45 -0.75 4.39 4.07 1f0sB1 THR 39 HB -0.10 0.08 0.03 -0.04 4.32 4.30 1f0sB1 THR 39 HG23 -0.04 -0.02 -0.19 -0.04 1.22 0.93 1f0sB1 GLY 40 H -0.13 0.10 -0.02 -0.55 8.43 7.83 1f0sB1 GLY 40 HA2 -0.06 0.20 0.74 -0.51 4.01 4.38 1f0sB1 GLY 40 HA3 -0.04 0.02 0.29 -0.51 4.01 3.76 1f0sB1 PRO 41 HA -0.17 0.08 0.61 -0.51 4.44 4.46 1f0sB1 PRO 41 HB2 -0.01 0.03 -0.00 -0.04 2.28 2.26 1f0sB1 PRO 41 HB3 -0.10 0.02 0.08 -0.04 2.02 1.98 1f0sB1 PRO 41 HG2 0.08 0.04 0.05 -0.04 2.03 2.16 1f0sB1 PRO 41 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 1f0sB1 PRO 41 HD2 0.00 0.09 0.16 -0.04 3.68 3.90 1f0sB1 PRO 41 HD3 -0.02 0.12 0.18 -0.04 3.65 3.90 1f0sB1 TYR 42 H -0.44 0.08 0.15 -0.55 8.29 7.53 1f0sB1 TYR 42 HA -0.02 0.04 0.34 -0.75 4.56 4.17 1f0sB1 TYR 42 HB2 -0.02 0.14 -0.09 -0.04 3.06 3.05 1f0sB1 TYR 42 HB3 -0.01 -0.01 0.13 -0.04 2.98 3.05 1f0sB1 TYR 42 HD2 -0.01 0.04 -0.10 -0.04 7.15 7.04 1f0sB1 TYR 42 HE2 -0.01 -0.02 0.01 -0.04 6.85 6.79 1f0sB1 PRO 43 HA -0.10 0.05 0.46 -0.51 4.44 4.34 1f0sB1 PRO 43 HB2 -0.52 0.08 -0.01 -0.04 2.28 1.78 1f0sB1 PRO 43 HB3 -0.42 -0.00 0.08 -0.04 2.02 1.64 1f0sB1 PRO 43 HG2 -0.02 0.04 -0.00 -0.04 2.03 2.01 1f0sB1 PRO 43 HG3 -0.16 0.03 0.06 -0.04 2.03 1.92 1f0sB1 PRO 43 HD2 -0.08 0.02 0.16 -0.04 3.68 3.74 1f0sB1 PRO 43 HD3 -0.13 0.16 0.06 -0.04 3.65 3.69 1f0sB1 CYS 44 H 0.04 0.10 0.14 -0.55 8.50 8.23 1f0sB1 CYS 44 HA 0.08 0.06 0.38 -0.75 4.58 4.35 1f0sB1 CYS 44 HB2 0.09 -0.05 0.12 -0.04 2.97 3.09 1f0sB1 CYS 44 HB3 0.09 0.04 0.15 -0.04 2.97 3.21 1f0sB1 GLY 45 H 0.08 0.10 0.13 -0.55 8.43 8.19 1f0sB1 GLY 45 HA2 0.05 -0.02 0.30 -0.51 4.01 3.83 1f0sB1 GLY 45 HA3 0.06 0.04 0.29 -0.51 4.01 3.89 1f0sB1 LYS 46 H 0.09 0.29 -0.40 -0.55 8.42 7.85 1f0sB1 LYS 46 HA 0.05 0.14 1.01 -0.75 4.32 4.76 1f0sB1 LYS 46 HB2 0.06 0.11 0.00 -0.04 1.87 2.00 1f0sB1 LYS 46 HB3 0.04 0.03 -0.03 -0.04 1.79 1.79 1f0sB1 LYS 46 HG2 0.17 0.12 -0.29 -0.04 1.46 1.42 1f0sB1 LYS 46 HG3 0.09 -0.05 -0.06 -0.04 1.46 1.40 1f0sB1 LYS 46 HD2 0.04 -0.04 0.02 -0.04 1.69 1.68 1f0sB1 LYS 46 HD3 0.05 0.07 0.03 -0.04 1.68 1.80 1f0sB1 LYS 46 HE2 0.07 0.02 -0.07 -0.04 2.99 2.97 1f0sB1 LYS 46 HE3 0.13 -0.02 -0.03 -0.04 2.99 3.03 1f0sB1 GLN 47 H 0.03 0.13 0.12 -0.55 8.47 8.20 1f0sB1 GLN 47 HA 0.04 0.03 0.48 -0.75 4.36 4.16 1f0sB1 GLN 47 HB2 0.02 -0.01 0.08 -0.04 2.15 2.20 1f0sB1 GLN 47 HB3 0.03 0.06 0.01 -0.04 2.02 2.07 1f0sB1 GLN 47 HG2 0.03 0.00 0.02 -0.04 2.40 2.40 1f0sB1 GLN 47 HG3 0.03 0.00 0.03 -0.04 2.39 2.41 1f0sB1 GLN 47 HE21 0.01 -0.01 0.00 -0.04 6.97 6.94 1f0sB1 GLN 47 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.66 1f0sB1 THR 48 H 0.06 0.09 0.16 -0.55 8.28 8.05 1f0sB1 THR 48 HA 0.08 0.10 0.64 -0.75 4.39 4.46 1f0sB1 THR 48 HB 0.22 0.02 0.02 -0.04 4.32 4.55 1f0sB1 THR 48 HG23 0.23 0.02 0.03 -0.04 1.22 1.46 1f0sB1 LEU 49 H 0.02 0.10 0.19 -0.55 8.37 8.13 1f0sB1 LEU 49 HA 0.02 0.23 0.93 -0.75 4.35 4.78 1f0sB1 LEU 49 HB2 -0.01 -0.01 -0.00 -0.04 1.64 1.58 1f0sB1 LEU 49 HB3 0.00 -0.01 0.09 -0.04 1.64 1.69 1f0sB1 LEU 49 HG 0.00 0.09 -0.09 -0.04 1.64 1.59 1f0sB1 LEU 49 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 1f0sB1 LEU 49 HD23 0.01 0.03 -0.21 -0.04 0.89 0.68 1f0sB1 GLU 50 H 0.05 0.18 0.01 -0.55 8.60 8.29 1f0sB1 GLU 50 HA 0.03 0.23 0.46 -0.75 4.29 4.26 1f0sB1 GLU 50 HB2 -0.00 0.07 -0.21 -0.04 2.09 1.90 1f0sB1 GLU 50 HB3 -0.01 -0.02 0.03 -0.04 1.99 1.95 1f0sB1 GLU 50 HG2 0.02 -0.01 0.03 -0.04 2.34 2.34 1f0sB1 GLU 50 HG3 0.02 0.03 0.07 -0.04 2.34 2.42