============================================================================= 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 14 1.000 38.546 10.942 25.287 -99.200 -91.000 HIS 16 0.900 43.021 5.777 23.921 -99.200 -91.000 TYR 30 0.840 38.554 19.487 28.804 -99.200 -91.000 TYR 45 0.840 31.494 30.024 29.299 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j94B1 ARG -2 HA -0.00 -0.12 0.16 -0.75 4.34 3.63 2j94B1 LYS -1 H -0.00 0.07 0.04 -0.55 8.42 7.98 2j94B1 LYS -1 HA 0.00 0.26 0.85 -0.75 4.32 4.67 2j94B1 LEU 0 H 0.00 0.19 0.10 -0.55 8.37 8.12 2j94B1 LEU 0 HA 0.01 0.12 0.33 -0.75 4.35 4.05 2j94B1 LEU 0 HB2 0.01 0.01 -0.18 -0.04 1.64 1.44 2j94B1 LEU 0 HB3 0.01 -0.00 0.03 -0.04 1.64 1.63 2j94B1 LEU 0 HG 0.01 -0.04 -0.05 -0.04 1.64 1.51 2j94B1 LEU 0 HD13 0.01 0.02 -0.19 -0.04 0.93 0.73 2j94B1 LEU 0 HD23 0.01 0.05 -0.02 -0.04 0.89 0.90 2j94B1 CYS 1 H 0.00 0.11 0.04 -0.55 8.50 8.10 2j94B1 CYS 1 HA -0.00 0.08 0.12 -0.75 4.58 4.03 2j94B1 CYS 1 HB2 -0.01 -0.01 -0.05 -0.04 2.97 2.86 2j94B1 CYS 1 HB3 -0.02 0.07 -0.07 -0.04 2.97 2.91 2j94B1 SER 2 H -0.00 0.38 -0.26 -0.55 8.46 8.04 2j94B1 SER 2 HA -0.01 0.08 0.54 -0.75 4.49 4.36 2j94B1 SER 2 HB2 -0.00 0.10 0.04 -0.04 3.95 4.05 2j94B1 SER 2 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.91 2j94B1 LEU 3 H -0.00 0.54 -0.61 -0.55 8.37 7.75 2j94B1 LEU 3 HA -0.00 0.13 0.71 -0.75 4.35 4.44 2j94B1 LEU 3 HB2 -0.00 0.12 -0.37 -0.04 1.64 1.35 2j94B1 LEU 3 HB3 -0.00 0.01 -0.05 -0.04 1.64 1.56 2j94B1 LEU 3 HG -0.00 -0.04 -0.14 -0.04 1.64 1.42 2j94B1 LEU 3 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.88 2j94B1 LEU 3 HD23 -0.00 0.03 0.01 -0.04 0.89 0.89 2j94B1 ASP 4 H -0.00 0.25 0.00 -0.55 8.40 8.10 2j94B1 ASP 4 HA -0.01 0.05 0.28 -0.75 4.63 4.20 2j94B1 ASP 4 HB2 -0.00 -0.02 -0.12 -0.04 2.71 2.53 2j94B1 ASP 4 HB3 -0.01 0.06 -0.08 -0.04 2.70 2.63 2j94B1 ASN 5 H -0.01 0.15 -0.42 -0.55 8.53 7.71 2j94B1 ASN 5 HA -0.01 0.19 0.28 -0.75 4.76 4.46 2j94B1 ASN 5 HB2 -0.01 -0.08 -0.14 -0.04 2.88 2.60 2j94B1 ASN 5 HB3 -0.02 0.19 -0.08 -0.04 2.79 2.84 2j94B1 ASN 5 HD21 -0.03 0.56 -0.10 -0.04 7.03 7.43 2j94B1 ASN 5 HD22 -0.03 0.37 -0.07 -0.04 7.74 7.97 2j94B1 GLY 6 H -0.00 0.39 -0.45 -0.55 8.43 7.82 2j94B1 GLY 6 HA2 0.00 0.07 0.12 -0.51 4.01 3.69 2j94B1 GLY 6 HA3 0.00 -0.11 0.19 -0.51 4.01 3.58 2j94B1 ASP 7 H -0.01 0.45 -0.33 -0.55 8.40 7.97 2j94B1 ASP 7 HA -0.01 0.03 0.23 -0.75 4.63 4.13 2j94B1 ASP 7 HB2 -0.00 -0.08 -0.31 -0.04 2.71 2.27 2j94B1 ASP 7 HB3 -0.00 0.07 0.12 -0.04 2.70 2.85 2j94B1 CYS 8 H -0.01 0.49 -0.49 -0.55 8.50 7.95 2j94B1 CYS 8 HA -0.02 0.04 0.63 -0.75 4.58 4.48 2j94B1 CYS 8 HB2 -0.02 0.13 -0.09 -0.04 2.97 2.96 2j94B1 CYS 8 HB3 -0.02 -0.12 -0.08 -0.04 2.97 2.70 2j94B1 ASP 9 H -0.05 0.60 0.22 -0.55 8.40 8.62 2j94B1 ASP 9 HA -0.06 0.09 0.62 -0.75 4.63 4.52 2j94B1 ASP 9 HB2 -0.10 0.03 0.17 -0.04 2.71 2.76 2j94B1 ASP 9 HB3 -0.14 -0.01 -0.09 -0.04 2.70 2.41 2j94B1 GLN 10 H -0.15 0.11 -0.16 -0.55 8.47 7.72 2j94B1 GLN 10 HA -0.20 0.21 0.83 -0.75 4.36 4.45 2j94B1 GLN 10 HB2 -0.53 0.13 0.27 -0.04 2.15 1.98 2j94B1 GLN 10 HB3 -0.88 -0.08 0.18 -0.04 2.02 1.20 2j94B1 GLN 10 HG2 -0.36 0.11 -0.03 -0.04 2.40 2.08 2j94B1 GLN 10 HG3 -0.36 -0.05 -0.34 -0.04 2.39 1.60 2j94B1 GLN 10 HE21 -1.99 0.01 -0.09 -0.04 6.97 4.86 2j94B1 GLN 10 HE22 -0.80 0.08 -0.08 -0.04 7.69 6.85 2j94B1 PHE 11 H -0.67 0.18 0.16 -0.55 8.34 7.46 2j94B1 PHE 11 HA -0.08 0.08 0.40 -0.75 4.62 4.26 2j94B1 PHE 11 HB2 0.11 -0.08 -0.08 -0.04 3.15 3.06 2j94B1 PHE 11 HB3 -0.05 0.04 -0.01 -0.04 3.06 2.99 2j94B1 PHE 11 HD2 0.02 0.02 -0.21 -0.04 7.28 7.07 2j94B1 PHE 11 HE2 0.00 0.06 -0.24 -0.04 7.38 7.16 2j94B1 PHE 11 HZ 0.00 -0.03 -0.05 -0.04 7.32 7.20 2j94B1 CYS 12 H -0.07 0.21 0.23 -0.55 8.50 8.31 2j94B1 CYS 12 HA 0.04 0.24 0.85 -0.75 4.58 4.95 2j94B1 CYS 12 HB2 -0.01 0.23 -0.11 -0.04 2.97 3.04 2j94B1 CYS 12 HB3 -0.05 -0.07 0.03 -0.04 2.97 2.83 2j94B1 HIS 13 H 0.12 0.57 0.29 -0.55 8.41 8.85 2j94B1 HIS 13 HA 0.01 0.09 0.77 -0.75 4.63 4.76 2j94B1 HIS 13 HB2 0.02 0.05 0.02 -0.04 3.26 3.31 2j94B1 HIS 13 HB3 0.01 0.02 -0.03 -0.04 3.20 3.16 2j94B1 HIS 13 HD2 -0.02 -0.01 -0.01 -0.04 6.97 6.89 2j94B1 HIS 13 HE1 0.09 -0.06 -0.20 -0.04 7.75 7.54 2j94B1 GLU 14 H 0.07 0.18 0.14 -0.55 8.60 8.44 2j94B1 GLU 14 HA 0.04 0.26 0.74 -0.75 4.29 4.58 2j94B1 GLU 14 HB2 0.03 0.02 0.12 -0.04 2.09 2.22 2j94B1 GLU 14 HB3 0.02 -0.02 -0.05 -0.04 1.99 1.90 2j94B1 GLU 14 HG2 0.02 -0.05 -0.10 -0.04 2.34 2.17 2j94B1 GLU 14 HG3 0.01 -0.01 -0.11 -0.04 2.34 2.20 2j94B1 GLU 15 H 0.03 0.88 0.25 -0.55 8.60 9.22 2j94B1 GLU 15 HA 0.02 0.05 0.78 -0.75 4.29 4.39 2j94B1 GLU 15 HB2 0.02 0.04 -0.15 -0.04 2.09 1.96 2j94B1 GLU 15 HB3 0.03 0.11 -0.03 -0.04 1.99 2.06 2j94B1 GLU 15 HG2 0.01 0.01 -0.29 -0.04 2.34 2.03 2j94B1 GLU 15 HG3 0.00 -0.04 -0.03 -0.04 2.34 2.24 2j94B1 GLN 16 H 0.01 0.17 0.11 -0.55 8.47 8.22 2j94B1 GLN 16 HA 0.01 0.03 0.33 -0.75 4.36 3.97 2j94B1 GLN 16 HB2 0.01 0.15 -0.03 -0.04 2.15 2.24 2j94B1 GLN 16 HB3 0.01 0.02 0.18 -0.04 2.02 2.19 2j94B1 GLN 16 HG2 0.00 -0.00 0.05 -0.04 2.40 2.41 2j94B1 GLN 16 HG3 0.01 -0.05 -0.12 -0.04 2.39 2.19 2j94B1 GLN 16 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 2j94B1 GLN 16 HE22 0.00 -0.01 0.00 -0.04 7.69 7.64 2j94B1 ASN 17 H 0.01 0.01 -0.26 -0.55 8.53 7.75 2j94B1 ASN 17 HA 0.01 -0.05 0.20 -0.75 4.76 4.16 2j94B1 ASN 17 HB2 0.01 -0.07 -0.15 -0.04 2.88 2.63 2j94B1 ASN 17 HB3 0.01 0.19 0.14 -0.04 2.79 3.08 2j94B1 ASN 17 HD21 0.00 -0.01 0.02 -0.04 7.03 7.01 2j94B1 ASN 17 HD22 0.01 -0.03 0.01 -0.04 7.74 7.69 2j94B1 SER 18 H 0.02 0.48 -0.37 -0.55 8.46 8.04 2j94B1 SER 18 HA 0.01 0.12 0.84 -0.75 4.49 4.70 2j94B1 SER 18 HB2 0.01 -0.01 0.13 -0.04 3.95 4.05 2j94B1 SER 18 HB3 0.01 0.03 -0.06 -0.04 3.93 3.87 2j94B1 VAL 19 H 0.02 0.14 0.17 -0.55 8.24 8.02 2j94B1 VAL 19 HA 0.03 0.05 0.59 -0.75 4.13 4.06 2j94B1 VAL 19 HB 0.02 0.03 0.17 -0.04 2.12 2.29 2j94B1 VAL 19 HG13 0.02 0.07 -0.13 -0.04 0.97 0.89 2j94B1 VAL 19 HG23 0.01 -0.03 -0.06 -0.04 0.95 0.83 2j94B1 VAL 20 H 0.08 0.64 0.41 -0.55 8.24 8.82 2j94B1 VAL 20 HA 0.05 0.19 0.87 -0.75 4.13 4.48 2j94B1 VAL 20 HB 0.09 -0.09 0.09 -0.04 2.12 2.17 2j94B1 VAL 20 HG13 0.03 0.02 -0.07 -0.04 0.97 0.91 2j94B1 VAL 20 HG23 0.03 0.02 -0.17 -0.04 0.95 0.79 2j94B1 CYS 21 H 0.05 0.25 0.16 -0.55 8.50 8.41 2j94B1 CYS 21 HA 0.11 0.26 0.88 -0.75 4.58 5.07 2j94B1 CYS 21 HB2 0.02 0.09 0.02 -0.04 2.97 3.07 2j94B1 CYS 21 HB3 0.01 -0.02 0.07 -0.04 2.97 2.98 2j94B1 SER 22 H 0.15 0.57 0.23 -0.55 8.46 8.86 2j94B1 SER 22 HA 0.07 0.13 0.46 -0.75 4.49 4.40 2j94B1 SER 22 HB2 0.19 -0.04 0.12 -0.04 3.95 4.17 2j94B1 SER 22 HB3 0.12 0.10 -0.07 -0.04 3.93 4.04 2j94B1 CYS 23 H 0.07 0.26 0.13 -0.55 8.50 8.42 2j94B1 CYS 23 HA -0.52 0.10 0.98 -0.75 4.58 4.38 2j94B1 CYS 23 HB2 0.02 0.12 -0.23 -0.04 2.97 2.83 2j94B1 CYS 23 HB3 -0.16 0.01 -0.11 -0.04 2.97 2.67 2j94B1 ALA 24 H -0.47 0.10 0.08 -0.55 8.40 7.57 2j94B1 ALA 24 HA 0.30 0.04 0.43 -0.75 4.34 4.36 2j94B1 ALA 24 HB3 0.04 0.02 0.06 -0.04 1.41 1.49 2j94B1 ARG 25 H 0.16 0.08 0.16 -0.55 8.46 8.31 2j94B1 ARG 25 HA 0.10 0.07 0.52 -0.75 4.34 4.29 2j94B1 ARG 25 HB2 0.09 -0.02 0.13 -0.04 1.90 2.06 2j94B1 ARG 25 HB3 0.06 0.03 0.04 -0.04 1.80 1.89 2j94B1 ARG 25 HG2 0.06 0.03 0.08 -0.04 1.67 1.80 2j94B1 ARG 25 HG3 0.10 -0.02 0.12 -0.04 1.67 1.83 2j94B1 ARG 25 HD2 0.07 -0.02 0.06 -0.04 3.22 3.28 2j94B1 ARG 25 HD3 0.05 0.02 0.03 -0.04 3.22 3.28 2j94B1 GLY 26 H 0.06 0.16 0.20 -0.55 8.43 8.30 2j94B1 GLY 26 HA2 -0.03 0.00 0.35 -0.51 4.01 3.83 2j94B1 GLY 26 HA3 -0.04 0.12 0.68 -0.51 4.01 4.26 2j94B1 TYR 27 H 0.19 0.46 -0.12 -0.55 8.29 8.26 2j94B1 TYR 27 HA -0.02 0.20 0.83 -0.75 4.56 4.82 2j94B1 TYR 27 HB2 -0.04 0.08 -0.14 -0.04 3.06 2.91 2j94B1 TYR 27 HB3 -0.04 -0.08 -0.25 -0.04 2.98 2.57 2j94B1 TYR 27 HD2 -0.03 0.02 -0.56 -0.04 7.15 6.54 2j94B1 TYR 27 HE2 -0.02 0.03 -0.10 -0.04 6.85 6.72 2j94B1 THR 28 H 0.08 0.83 0.24 -0.55 8.28 8.88 2j94B1 THR 28 HA 0.05 0.19 0.97 -0.75 4.39 4.85 2j94B1 THR 28 HB 0.02 0.04 0.04 -0.04 4.32 4.37 2j94B1 THR 28 HG23 0.01 0.01 -0.15 -0.04 1.22 1.04 2j94B1 LEU 29 H 0.03 0.14 0.09 -0.55 8.37 8.09 2j94B1 LEU 29 HA 0.01 0.16 0.52 -0.75 4.35 4.29 2j94B1 LEU 29 HB2 0.02 -0.05 0.04 -0.04 1.64 1.61 2j94B1 LEU 29 HB3 0.02 -0.01 0.10 -0.04 1.64 1.71 2j94B1 LEU 29 HG 0.01 0.03 -0.16 -0.04 1.64 1.47 2j94B1 LEU 29 HD13 0.00 0.05 -0.46 -0.04 0.93 0.48 2j94B1 LEU 29 HD23 0.02 0.03 -0.01 -0.04 0.89 0.89 2j94B1 ALA 30 H 0.01 0.64 0.24 -0.55 8.40 8.74 2j94B1 ALA 30 HA 0.01 0.14 0.39 -0.75 4.34 4.13 2j94B1 ALA 30 HB3 0.01 -0.06 0.08 -0.04 1.41 1.40 2j94B1 ASP 31 H 0.01 0.15 0.16 -0.55 8.40 8.17 2j94B1 ASP 31 HA 0.01 0.16 0.43 -0.75 4.63 4.47 2j94B1 ASP 31 HB2 0.00 -0.04 0.11 -0.04 2.71 2.74 2j94B1 ASP 31 HB3 0.00 0.06 0.04 -0.04 2.70 2.76 2j94B1 ASN 32 H 0.00 0.00 -0.16 -0.55 8.53 7.83 2j94B1 ASN 32 HA 0.00 0.18 0.53 -0.75 4.76 4.72 2j94B1 ASN 32 HB2 0.00 0.10 0.10 -0.04 2.88 3.04 2j94B1 ASN 32 HB3 0.00 0.02 0.08 -0.04 2.79 2.84 2j94B1 ASN 32 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 2j94B1 ASN 32 HD22 -0.00 0.08 0.01 -0.04 7.74 7.79 2j94B1 GLY 33 H 0.01 0.42 -0.65 -0.55 8.43 7.66 2j94B1 GLY 33 HA2 0.01 0.09 0.21 -0.51 4.01 3.81 2j94B1 GLY 33 HA3 0.01 0.08 0.34 -0.51 4.01 3.93 2j94B1 LYS 34 H -0.00 -0.23 -0.25 -0.55 8.42 7.38 2j94B1 LYS 34 HA -0.00 0.19 0.81 -0.75 4.32 4.56 2j94B1 LYS 34 HB2 -0.00 -0.16 -0.05 -0.04 1.87 1.61 2j94B1 LYS 34 HB3 -0.01 0.24 0.00 -0.04 1.79 1.99 2j94B1 LYS 34 HG2 0.00 0.08 -0.14 -0.04 1.46 1.36 2j94B1 LYS 34 HG3 0.00 0.16 -0.50 -0.04 1.46 1.08 2j94B1 LYS 34 HD2 -0.00 -0.11 -0.06 -0.04 1.69 1.48 2j94B1 LYS 34 HD3 -0.00 0.11 -0.03 -0.04 1.68 1.72 2j94B1 LYS 34 HE2 0.00 0.06 -0.04 -0.04 2.99 2.98 2j94B1 LYS 34 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2j94B1 ALA 35 H -0.01 -0.11 0.11 -0.55 8.40 7.84 2j94B1 ALA 35 HA -0.03 0.16 0.57 -0.75 4.34 4.28 2j94B1 ALA 35 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 2j94B1 CYS 36 H -0.03 0.25 0.16 -0.55 8.50 8.33 2j94B1 CYS 36 HA 0.02 0.19 0.73 -0.75 4.58 4.77 2j94B1 CYS 36 HB2 -0.19 0.03 0.05 -0.04 2.97 2.82 2j94B1 CYS 36 HB3 -0.15 0.01 -0.15 -0.04 2.97 2.64 2j94B1 ILE 37 H 0.10 0.78 0.22 -0.55 8.25 8.80 2j94B1 ILE 37 HA 0.08 0.18 0.79 -0.75 4.18 4.48 2j94B1 ILE 37 HB 0.03 -0.02 0.07 -0.04 1.89 1.92 2j94B1 ILE 37 HG12 0.03 0.02 -0.13 -0.04 1.49 1.36 2j94B1 ILE 37 HG13 0.01 -0.03 -0.07 -0.04 1.21 1.08 2j94B1 ILE 37 HG23 -0.00 0.06 -0.06 -0.04 0.93 0.89 2j94B1 ILE 37 HD13 0.02 -0.00 -0.18 -0.04 0.88 0.67 2j94B1 PRO 38 HA -0.57 0.16 0.67 -0.51 4.44 4.19 2j94B1 PRO 38 HB2 -0.16 0.07 0.09 -0.04 2.28 2.23 2j94B1 PRO 38 HB3 -0.37 0.05 0.16 -0.04 2.02 1.81 2j94B1 PRO 38 HG2 -0.07 0.02 0.11 -0.04 2.03 2.05 2j94B1 PRO 38 HG3 -0.08 0.05 0.09 -0.04 2.03 2.05 2j94B1 PRO 38 HD2 -0.01 0.07 0.23 -0.04 3.68 3.93 2j94B1 PRO 38 HD3 0.10 0.23 0.29 -0.04 3.65 4.23 2j94B1 THR 39 H -0.20 0.66 0.29 -0.55 8.28 8.48 2j94B1 THR 39 HA -0.05 0.08 0.51 -0.75 4.39 4.17 2j94B1 THR 39 HB -0.03 -0.03 0.04 -0.04 4.32 4.25 2j94B1 THR 39 HG23 -0.03 -0.01 -0.27 -0.04 1.22 0.88 2j94B1 GLY 40 H -0.13 0.15 -0.11 -0.55 8.43 7.78 2j94B1 GLY 40 HA2 -0.06 0.12 0.51 -0.51 4.01 4.07 2j94B1 GLY 40 HA3 -0.05 0.04 0.28 -0.51 4.01 3.77 2j94B1 PRO 41 HA -0.21 0.11 0.69 -0.51 4.44 4.53 2j94B1 PRO 41 HB2 -0.13 0.04 -0.05 -0.04 2.28 2.10 2j94B1 PRO 41 HB3 -0.21 0.02 0.08 -0.04 2.02 1.87 2j94B1 PRO 41 HG2 0.04 0.03 0.05 -0.04 2.03 2.11 2j94B1 PRO 41 HG3 -0.03 0.04 0.06 -0.04 2.03 2.05 2j94B1 PRO 41 HD2 0.00 0.10 0.16 -0.04 3.68 3.91 2j94B1 PRO 41 HD3 -0.03 0.12 0.20 -0.04 3.65 3.89 2j94B1 TYR 42 H -0.49 0.09 0.15 -0.55 8.29 7.48 2j94B1 TYR 42 HA -0.02 0.06 0.33 -0.75 4.56 4.18 2j94B1 TYR 42 HB2 -0.02 0.11 -0.01 -0.04 3.06 3.10 2j94B1 TYR 42 HB3 -0.01 -0.00 0.11 -0.04 2.98 3.04 2j94B1 TYR 42 HD2 -0.01 0.05 -0.09 -0.04 7.15 7.06 2j94B1 TYR 42 HE2 -0.01 -0.00 -0.01 -0.04 6.85 6.79 2j94B1 PRO 43 HA -0.12 0.06 0.46 -0.51 4.44 4.34 2j94B1 PRO 43 HB2 -0.28 0.12 -0.09 -0.04 2.28 1.99 2j94B1 PRO 43 HB3 -0.51 0.00 0.09 -0.04 2.02 1.57 2j94B1 PRO 43 HG2 -0.02 0.00 0.01 -0.04 2.03 1.98 2j94B1 PRO 43 HG3 -0.14 0.04 0.07 -0.04 2.03 1.96 2j94B1 PRO 43 HD2 -0.10 -0.01 0.19 -0.04 3.68 3.72 2j94B1 PRO 43 HD3 -0.15 0.22 0.06 -0.04 3.65 3.75 2j94B1 CYS 44 H 0.05 0.12 0.13 -0.55 8.50 8.25 2j94B1 CYS 44 HA 0.09 0.05 0.38 -0.75 4.58 4.33 2j94B1 CYS 44 HB2 0.10 -0.04 0.09 -0.04 2.97 3.07 2j94B1 CYS 44 HB3 0.10 0.04 0.13 -0.04 2.97 3.19 2j94B1 GLY 45 H 0.08 0.11 0.13 -0.55 8.43 8.20 2j94B1 GLY 45 HA2 0.06 -0.03 0.31 -0.51 4.01 3.84 2j94B1 GLY 45 HA3 0.07 0.09 0.34 -0.51 4.01 4.01 2j94B1 LYS 46 H 0.09 0.31 -0.33 -0.55 8.42 7.94 2j94B1 LYS 46 HA 0.05 0.11 0.92 -0.75 4.32 4.65 2j94B1 LYS 46 HB2 0.06 0.08 0.01 -0.04 1.87 1.98 2j94B1 LYS 46 HB3 0.04 0.04 -0.04 -0.04 1.79 1.79 2j94B1 LYS 46 HG2 0.17 0.11 -0.26 -0.04 1.46 1.43 2j94B1 LYS 46 HG3 0.07 -0.04 -0.05 -0.04 1.46 1.40 2j94B1 LYS 46 HD2 0.05 -0.04 0.01 -0.04 1.69 1.67 2j94B1 LYS 46 HD3 0.06 0.07 -0.09 -0.04 1.68 1.68 2j94B1 LYS 46 HE2 0.17 0.03 -0.09 -0.04 2.99 3.06 2j94B1 LYS 46 HE3 0.15 -0.02 -0.02 -0.04 2.99 3.05 2j94B1 GLN 47 H 0.03 0.12 0.13 -0.55 8.47 8.20 2j94B1 GLN 47 HA 0.04 0.04 0.44 -0.75 4.36 4.13 2j94B1 GLN 47 HB2 0.02 -0.02 0.07 -0.04 2.15 2.18 2j94B1 GLN 47 HB3 0.03 0.03 -0.03 -0.04 2.02 2.00 2j94B1 GLN 47 HG2 0.02 0.01 -0.00 -0.04 2.40 2.39 2j94B1 GLN 47 HG3 0.02 0.02 0.04 -0.04 2.39 2.44 2j94B1 GLN 47 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.93 2j94B1 GLN 47 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 2j94B1 THR 48 H 0.06 0.12 0.11 -0.55 8.28 8.02 2j94B1 THR 48 HA 0.08 0.11 0.69 -0.75 4.39 4.52 2j94B1 THR 48 HB 0.19 0.03 0.07 -0.04 4.32 4.57 2j94B1 THR 48 HG23 0.20 0.01 0.02 -0.04 1.22 1.41 2j94B1 LEU 49 H 0.03 0.20 -0.00 -0.55 8.37 8.05 2j94B1 LEU 49 HA 0.02 0.24 0.71 -0.75 4.35 4.56 2j94B1 LEU 49 HB2 0.01 0.03 -0.01 -0.04 1.64 1.63 2j94B1 LEU 49 HB3 0.01 0.01 0.02 -0.04 1.64 1.64 2j94B1 LEU 49 HG 0.02 -0.10 -0.59 -0.04 1.64 0.94 2j94B1 LEU 49 HD13 0.01 0.00 -0.06 -0.04 0.93 0.84 2j94B1 LEU 49 HD23 0.02 0.05 -0.10 -0.04 0.89 0.82