============================================================================= 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 38.628 11.197 24.765 -99.200 -91.000 HIS 16 0.900 43.044 5.691 22.798 -99.200 -91.000 TYR 30 0.840 38.656 19.594 28.375 -99.200 -91.000 TYR 45 0.840 31.524 30.007 29.229 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j4iB1 ARG -2 HA -0.00 -0.12 0.17 -0.75 4.34 3.63 2j4iB1 LYS -1 H 0.00 0.15 0.06 -0.55 8.42 8.08 2j4iB1 LYS -1 HA 0.00 0.21 0.68 -0.75 4.32 4.45 2j4iB1 LEU 0 H 0.00 0.20 0.10 -0.55 8.37 8.12 2j4iB1 LEU 0 HA 0.01 0.12 0.32 -0.75 4.35 4.04 2j4iB1 LEU 0 HB2 0.01 0.04 -0.15 -0.04 1.64 1.50 2j4iB1 LEU 0 HB3 0.01 -0.01 0.05 -0.04 1.64 1.64 2j4iB1 LEU 0 HG 0.01 -0.04 -0.09 -0.04 1.64 1.47 2j4iB1 LEU 0 HD13 0.01 0.02 -0.22 -0.04 0.93 0.70 2j4iB1 LEU 0 HD23 0.01 0.05 -0.00 -0.04 0.89 0.90 2j4iB1 CYS 1 H 0.01 0.12 0.06 -0.55 8.50 8.14 2j4iB1 CYS 1 HA -0.00 0.09 0.09 -0.75 4.58 4.00 2j4iB1 CYS 1 HB2 -0.01 -0.01 -0.04 -0.04 2.97 2.87 2j4iB1 CYS 1 HB3 -0.02 0.07 -0.06 -0.04 2.97 2.93 2j4iB1 SER 2 H -0.00 0.45 -0.30 -0.55 8.46 8.06 2j4iB1 SER 2 HA -0.01 0.12 0.56 -0.75 4.49 4.41 2j4iB1 SER 2 HB2 -0.00 0.03 0.08 -0.04 3.95 4.02 2j4iB1 SER 2 HB3 -0.00 0.01 0.10 -0.04 3.93 3.99 2j4iB1 LEU 3 H -0.00 0.58 -0.66 -0.55 8.37 7.74 2j4iB1 LEU 3 HA -0.00 0.14 0.57 -0.75 4.35 4.30 2j4iB1 LEU 3 HB2 -0.00 0.00 -0.41 -0.04 1.64 1.19 2j4iB1 LEU 3 HB3 -0.00 0.09 -0.03 -0.04 1.64 1.66 2j4iB1 LEU 3 HG -0.00 -0.02 -0.22 -0.04 1.64 1.36 2j4iB1 LEU 3 HD13 -0.00 0.04 -0.05 -0.04 0.93 0.88 2j4iB1 LEU 3 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 2j4iB1 ASP 4 H -0.00 0.25 0.01 -0.55 8.40 8.10 2j4iB1 ASP 4 HA -0.01 0.06 0.27 -0.75 4.63 4.19 2j4iB1 ASP 4 HB2 -0.00 -0.01 -0.06 -0.04 2.71 2.60 2j4iB1 ASP 4 HB3 -0.01 0.05 -0.04 -0.04 2.70 2.66 2j4iB1 ASN 5 H -0.01 0.16 -0.39 -0.55 8.53 7.75 2j4iB1 ASN 5 HA -0.01 0.19 0.28 -0.75 4.76 4.46 2j4iB1 ASN 5 HB2 -0.01 -0.08 -0.17 -0.04 2.88 2.57 2j4iB1 ASN 5 HB3 -0.02 0.18 -0.07 -0.04 2.79 2.85 2j4iB1 ASN 5 HD21 -0.03 0.50 -0.11 -0.04 7.03 7.35 2j4iB1 ASN 5 HD22 -0.03 0.39 -0.10 -0.04 7.74 7.96 2j4iB1 GLY 6 H -0.00 0.47 -0.46 -0.55 8.43 7.89 2j4iB1 GLY 6 HA2 0.00 0.04 0.13 -0.51 4.01 3.67 2j4iB1 GLY 6 HA3 0.00 -0.08 0.27 -0.51 4.01 3.69 2j4iB1 ASP 7 H -0.01 0.54 -0.35 -0.55 8.40 8.03 2j4iB1 ASP 7 HA -0.01 0.04 0.23 -0.75 4.63 4.14 2j4iB1 ASP 7 HB2 -0.00 -0.08 -0.32 -0.04 2.71 2.27 2j4iB1 ASP 7 HB3 -0.00 0.08 0.13 -0.04 2.70 2.86 2j4iB1 CYS 8 H -0.01 0.45 -0.45 -0.55 8.50 7.94 2j4iB1 CYS 8 HA -0.02 0.03 0.56 -0.75 4.58 4.39 2j4iB1 CYS 8 HB2 -0.02 0.13 -0.13 -0.04 2.97 2.91 2j4iB1 CYS 8 HB3 -0.03 -0.13 -0.06 -0.04 2.97 2.71 2j4iB1 ASP 9 H -0.06 0.60 0.21 -0.55 8.40 8.60 2j4iB1 ASP 9 HA -0.07 0.07 0.46 -0.75 4.63 4.34 2j4iB1 ASP 9 HB2 -0.10 0.07 0.22 -0.04 2.71 2.85 2j4iB1 ASP 9 HB3 -0.15 -0.00 -0.02 -0.04 2.70 2.48 2j4iB1 GLN 10 H -0.14 0.10 -0.16 -0.55 8.47 7.72 2j4iB1 GLN 10 HA -0.19 0.22 0.88 -0.75 4.36 4.51 2j4iB1 GLN 10 HB2 -0.54 0.10 0.28 -0.04 2.15 1.95 2j4iB1 GLN 10 HB3 -0.83 -0.05 0.15 -0.04 2.02 1.24 2j4iB1 GLN 10 HG2 -0.35 0.14 -0.12 -0.04 2.40 2.03 2j4iB1 GLN 10 HG3 -0.35 -0.09 -0.35 -0.04 2.39 1.56 2j4iB1 GLN 10 HE21 -1.98 0.02 -0.09 -0.04 6.97 4.88 2j4iB1 GLN 10 HE22 -0.73 0.07 -0.08 -0.04 7.69 6.91 2j4iB1 PHE 11 H -0.55 0.23 0.19 -0.55 8.34 7.65 2j4iB1 PHE 11 HA -0.10 0.07 0.35 -0.75 4.62 4.18 2j4iB1 PHE 11 HB2 0.02 -0.07 -0.08 -0.04 3.15 2.97 2j4iB1 PHE 11 HB3 -0.12 0.03 -0.04 -0.04 3.06 2.89 2j4iB1 PHE 11 HD2 -0.00 0.03 -0.23 -0.04 7.28 7.03 2j4iB1 PHE 11 HE2 -0.00 0.07 -0.22 -0.04 7.38 7.18 2j4iB1 PHE 11 HZ -0.00 -0.03 -0.06 -0.04 7.32 7.19 2j4iB1 CYS 12 H -0.07 0.21 0.22 -0.55 8.50 8.31 2j4iB1 CYS 12 HA 0.01 0.23 0.89 -0.75 4.58 4.96 2j4iB1 CYS 12 HB2 -0.01 0.21 -0.06 -0.04 2.97 3.07 2j4iB1 CYS 12 HB3 -0.05 -0.09 0.07 -0.04 2.97 2.86 2j4iB1 HIS 13 H 0.10 0.68 0.31 -0.55 8.41 8.97 2j4iB1 HIS 13 HA 0.01 0.13 0.82 -0.75 4.63 4.83 2j4iB1 HIS 13 HB2 0.02 0.06 -0.01 -0.04 3.26 3.29 2j4iB1 HIS 13 HB3 0.01 0.02 -0.04 -0.04 3.20 3.14 2j4iB1 HIS 13 HD2 0.06 0.09 -0.26 -0.04 6.97 6.82 2j4iB1 HIS 13 HE1 -0.08 -0.01 -0.05 -0.04 7.75 7.56 2j4iB1 GLU 14 H 0.09 0.19 0.13 -0.55 8.60 8.48 2j4iB1 GLU 14 HA 0.05 0.32 0.87 -0.75 4.29 4.77 2j4iB1 GLU 14 HB2 0.03 0.01 0.10 -0.04 2.09 2.19 2j4iB1 GLU 14 HB3 0.02 -0.04 -0.06 -0.04 1.99 1.88 2j4iB1 GLU 14 HG2 0.02 -0.01 -0.16 -0.04 2.34 2.15 2j4iB1 GLU 14 HG3 0.02 -0.00 -0.20 -0.04 2.34 2.11 2j4iB1 GLU 15 H 0.03 0.90 0.25 -0.55 8.60 9.24 2j4iB1 GLU 15 HA 0.02 0.10 0.79 -0.75 4.29 4.44 2j4iB1 GLU 15 HB2 0.02 0.10 0.05 -0.04 2.09 2.21 2j4iB1 GLU 15 HB3 0.01 0.01 -0.02 -0.04 1.99 1.94 2j4iB1 GLU 15 HG2 -0.01 -0.00 0.02 -0.04 2.34 2.31 2j4iB1 GLU 15 HG3 0.02 -0.03 -0.31 -0.04 2.34 1.98 2j4iB1 GLN 16 H 0.01 0.16 0.07 -0.55 8.47 8.17 2j4iB1 GLN 16 HA 0.01 0.02 0.34 -0.75 4.36 3.98 2j4iB1 GLN 16 HB2 0.01 0.15 -0.00 -0.04 2.15 2.27 2j4iB1 GLN 16 HB3 0.01 0.02 0.14 -0.04 2.02 2.15 2j4iB1 GLN 16 HG2 0.00 0.01 0.02 -0.04 2.40 2.40 2j4iB1 GLN 16 HG3 0.00 -0.09 -0.16 -0.04 2.39 2.10 2j4iB1 GLN 16 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 2j4iB1 GLN 16 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 2j4iB1 ASN 17 H 0.01 0.02 -0.23 -0.55 8.53 7.79 2j4iB1 ASN 17 HA 0.01 -0.06 0.21 -0.75 4.76 4.17 2j4iB1 ASN 17 HB2 0.01 0.05 -0.42 -0.04 2.88 2.48 2j4iB1 ASN 17 HB3 0.01 0.03 0.23 -0.04 2.79 3.01 2j4iB1 ASN 17 HD21 0.00 -0.00 -0.02 -0.04 7.03 6.97 2j4iB1 ASN 17 HD22 0.00 0.03 -0.07 -0.04 7.74 7.66 2j4iB1 SER 18 H 0.02 0.32 -0.34 -0.55 8.46 7.91 2j4iB1 SER 18 HA 0.01 0.07 0.91 -0.75 4.49 4.73 2j4iB1 SER 18 HB2 0.01 0.04 -0.13 -0.04 3.95 3.83 2j4iB1 SER 18 HB3 0.01 0.16 0.03 -0.04 3.93 4.09 2j4iB1 VAL 19 H 0.02 0.13 0.17 -0.55 8.24 8.01 2j4iB1 VAL 19 HA 0.03 0.10 0.62 -0.75 4.13 4.12 2j4iB1 VAL 19 HB 0.01 0.03 0.17 -0.04 2.12 2.29 2j4iB1 VAL 19 HG13 0.02 0.06 -0.12 -0.04 0.97 0.88 2j4iB1 VAL 19 HG23 0.01 -0.03 -0.02 -0.04 0.95 0.87 2j4iB1 VAL 20 H 0.07 0.66 0.38 -0.55 8.24 8.81 2j4iB1 VAL 20 HA 0.04 0.19 0.87 -0.75 4.13 4.48 2j4iB1 VAL 20 HB 0.09 -0.09 0.09 -0.04 2.12 2.17 2j4iB1 VAL 20 HG13 0.05 0.01 -0.08 -0.04 0.97 0.91 2j4iB1 VAL 20 HG23 0.03 0.01 -0.14 -0.04 0.95 0.80 2j4iB1 CYS 21 H 0.04 0.25 0.15 -0.55 8.50 8.40 2j4iB1 CYS 21 HA 0.07 0.28 0.95 -0.75 4.58 5.13 2j4iB1 CYS 21 HB2 0.02 0.18 0.13 -0.04 2.97 3.25 2j4iB1 CYS 21 HB3 0.00 -0.04 0.13 -0.04 2.97 3.02 2j4iB1 SER 22 H 0.09 0.59 0.28 -0.55 8.46 8.88 2j4iB1 SER 22 HA 0.07 0.13 0.58 -0.75 4.49 4.52 2j4iB1 SER 22 HB2 0.21 -0.05 0.09 -0.04 3.95 4.16 2j4iB1 SER 22 HB3 0.17 0.11 -0.16 -0.04 3.93 4.00 2j4iB1 CYS 23 H 0.08 0.26 0.13 -0.55 8.50 8.42 2j4iB1 CYS 23 HA -0.55 0.08 0.91 -0.75 4.58 4.27 2j4iB1 CYS 23 HB2 0.01 0.12 -0.23 -0.04 2.97 2.83 2j4iB1 CYS 23 HB3 -0.17 0.00 -0.10 -0.04 2.97 2.66 2j4iB1 ALA 24 H -0.48 0.11 0.08 -0.55 8.40 7.56 2j4iB1 ALA 24 HA 0.29 0.07 0.48 -0.75 4.34 4.43 2j4iB1 ALA 24 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 2j4iB1 ARG 25 H 0.17 0.09 0.17 -0.55 8.46 8.33 2j4iB1 ARG 25 HA 0.11 0.08 0.49 -0.75 4.34 4.26 2j4iB1 ARG 25 HB2 0.09 -0.00 0.10 -0.04 1.90 2.04 2j4iB1 ARG 25 HB3 0.07 0.02 0.08 -0.04 1.80 1.93 2j4iB1 ARG 25 HG2 0.10 0.05 0.09 -0.04 1.67 1.86 2j4iB1 ARG 25 HG3 0.11 -0.04 0.15 -0.04 1.67 1.85 2j4iB1 ARG 25 HD2 0.06 -0.00 0.04 -0.04 3.22 3.28 2j4iB1 ARG 25 HD3 0.05 0.02 0.04 -0.04 3.22 3.28 2j4iB1 GLY 26 H 0.06 0.17 0.21 -0.55 8.43 8.32 2j4iB1 GLY 26 HA2 -0.03 0.01 0.35 -0.51 4.01 3.83 2j4iB1 GLY 26 HA3 -0.04 0.13 0.73 -0.51 4.01 4.31 2j4iB1 TYR 27 H 0.18 0.41 -0.07 -0.55 8.29 8.25 2j4iB1 TYR 27 HA -0.02 0.20 0.85 -0.75 4.56 4.84 2j4iB1 TYR 27 HB2 -0.05 0.11 -0.13 -0.04 3.06 2.95 2j4iB1 TYR 27 HB3 -0.04 -0.06 -0.25 -0.04 2.98 2.59 2j4iB1 TYR 27 HD2 -0.03 0.01 -0.57 -0.04 7.15 6.52 2j4iB1 TYR 27 HE2 -0.03 0.03 -0.11 -0.04 6.85 6.71 2j4iB1 THR 28 H 0.09 0.73 0.23 -0.55 8.28 8.78 2j4iB1 THR 28 HA 0.06 0.16 0.94 -0.75 4.39 4.79 2j4iB1 THR 28 HB 0.03 0.07 0.03 -0.04 4.32 4.41 2j4iB1 THR 28 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.07 2j4iB1 LEU 29 H 0.04 0.14 0.10 -0.55 8.37 8.10 2j4iB1 LEU 29 HA 0.01 0.16 0.62 -0.75 4.35 4.39 2j4iB1 LEU 29 HB2 0.03 -0.06 0.05 -0.04 1.64 1.62 2j4iB1 LEU 29 HB3 0.02 -0.01 0.08 -0.04 1.64 1.69 2j4iB1 LEU 29 HG 0.01 0.03 -0.18 -0.04 1.64 1.46 2j4iB1 LEU 29 HD13 0.00 0.06 -0.49 -0.04 0.93 0.47 2j4iB1 LEU 29 HD23 0.03 0.04 -0.02 -0.04 0.89 0.90 2j4iB1 ALA 30 H 0.01 0.69 0.21 -0.55 8.40 8.76 2j4iB1 ALA 30 HA 0.01 0.14 0.37 -0.75 4.34 4.11 2j4iB1 ALA 30 HB3 0.01 -0.06 0.06 -0.04 1.41 1.38 2j4iB1 ASP 31 H 0.01 0.16 0.15 -0.55 8.40 8.16 2j4iB1 ASP 31 HA 0.01 0.15 0.43 -0.75 4.63 4.46 2j4iB1 ASP 31 HB2 0.00 -0.04 0.12 -0.04 2.71 2.75 2j4iB1 ASP 31 HB3 0.00 0.05 0.06 -0.04 2.70 2.77 2j4iB1 ASN 32 H 0.00 -0.00 -0.22 -0.55 8.53 7.76 2j4iB1 ASN 32 HA 0.00 0.19 0.53 -0.75 4.76 4.73 2j4iB1 ASN 32 HB2 0.00 0.09 0.14 -0.04 2.88 3.07 2j4iB1 ASN 32 HB3 0.00 0.01 0.08 -0.04 2.79 2.84 2j4iB1 ASN 32 HD21 -0.00 -0.01 0.02 -0.04 7.03 6.99 2j4iB1 ASN 32 HD22 -0.00 0.08 0.02 -0.04 7.74 7.79 2j4iB1 GLY 33 H 0.01 0.47 -0.65 -0.55 8.43 7.71 2j4iB1 GLY 33 HA2 0.01 0.08 0.21 -0.51 4.01 3.79 2j4iB1 GLY 33 HA3 0.01 0.09 0.35 -0.51 4.01 3.95 2j4iB1 LYS 34 H -0.00 -0.20 -0.31 -0.55 8.42 7.35 2j4iB1 LYS 34 HA -0.01 0.22 0.92 -0.75 4.32 4.70 2j4iB1 LYS 34 HB2 -0.01 -0.16 -0.02 -0.04 1.87 1.64 2j4iB1 LYS 34 HB3 -0.01 0.25 -0.03 -0.04 1.79 1.96 2j4iB1 LYS 34 HG2 0.00 0.07 -0.20 -0.04 1.46 1.29 2j4iB1 LYS 34 HG3 0.00 0.18 -0.31 -0.04 1.46 1.29 2j4iB1 LYS 34 HD2 -0.00 -0.10 -0.04 -0.04 1.69 1.51 2j4iB1 LYS 34 HD3 -0.00 0.15 -0.04 -0.04 1.68 1.75 2j4iB1 LYS 34 HE2 0.00 0.07 -0.03 -0.04 2.99 2.99 2j4iB1 LYS 34 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2j4iB1 ALA 35 H -0.01 -0.06 0.09 -0.55 8.40 7.87 2j4iB1 ALA 35 HA -0.03 0.14 0.63 -0.75 4.34 4.32 2j4iB1 ALA 35 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 2j4iB1 CYS 36 H -0.04 0.23 0.17 -0.55 8.50 8.31 2j4iB1 CYS 36 HA 0.01 0.24 0.81 -0.75 4.58 4.90 2j4iB1 CYS 36 HB2 -0.22 0.02 0.06 -0.04 2.97 2.79 2j4iB1 CYS 36 HB3 -0.17 0.01 -0.14 -0.04 2.97 2.63 2j4iB1 ILE 37 H 0.10 0.82 0.23 -0.55 8.25 8.85 2j4iB1 ILE 37 HA 0.09 0.21 0.85 -0.75 4.18 4.57 2j4iB1 ILE 37 HB 0.03 -0.03 0.04 -0.04 1.89 1.89 2j4iB1 ILE 37 HG12 0.03 0.02 -0.20 -0.04 1.49 1.30 2j4iB1 ILE 37 HG13 0.02 -0.04 -0.10 -0.04 1.21 1.05 2j4iB1 ILE 37 HG23 0.00 0.05 -0.09 -0.04 0.93 0.85 2j4iB1 ILE 37 HD13 0.02 0.02 -0.26 -0.04 0.88 0.62 2j4iB1 PRO 38 HA -0.58 0.11 0.56 -0.51 4.44 4.02 2j4iB1 PRO 38 HB2 -0.15 0.06 0.09 -0.04 2.28 2.24 2j4iB1 PRO 38 HB3 -0.32 0.05 0.15 -0.04 2.02 1.86 2j4iB1 PRO 38 HG2 -0.04 0.02 0.11 -0.04 2.03 2.07 2j4iB1 PRO 38 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 2j4iB1 PRO 38 HD2 -0.00 0.07 0.22 -0.04 3.68 3.92 2j4iB1 PRO 38 HD3 0.11 0.24 0.29 -0.04 3.65 4.25 2j4iB1 THR 39 H -0.22 0.69 0.37 -0.55 8.28 8.57 2j4iB1 THR 39 HA -0.06 0.09 0.55 -0.75 4.39 4.22 2j4iB1 THR 39 HB -0.03 -0.03 0.05 -0.04 4.32 4.26 2j4iB1 THR 39 HG23 -0.03 -0.01 -0.22 -0.04 1.22 0.92 2j4iB1 GLY 40 H -0.14 0.14 -0.12 -0.55 8.43 7.76 2j4iB1 GLY 40 HA2 -0.06 0.13 0.54 -0.51 4.01 4.11 2j4iB1 GLY 40 HA3 -0.05 0.04 0.28 -0.51 4.01 3.77 2j4iB1 PRO 41 HA -0.23 0.10 0.68 -0.51 4.44 4.48 2j4iB1 PRO 41 HB2 -0.12 0.04 -0.03 -0.04 2.28 2.13 2j4iB1 PRO 41 HB3 -0.24 0.02 0.11 -0.04 2.02 1.87 2j4iB1 PRO 41 HG2 0.04 0.03 0.05 -0.04 2.03 2.11 2j4iB1 PRO 41 HG3 -0.04 0.03 0.07 -0.04 2.03 2.05 2j4iB1 PRO 41 HD2 -0.01 0.09 0.17 -0.04 3.68 3.90 2j4iB1 PRO 41 HD3 -0.04 0.12 0.18 -0.04 3.65 3.87 2j4iB1 TYR 42 H -0.54 0.08 0.16 -0.55 8.29 7.45 2j4iB1 TYR 42 HA -0.02 0.07 0.32 -0.75 4.56 4.17 2j4iB1 TYR 42 HB2 -0.02 0.08 -0.04 -0.04 3.06 3.04 2j4iB1 TYR 42 HB3 -0.01 0.00 0.10 -0.04 2.98 3.03 2j4iB1 TYR 42 HD2 -0.01 0.05 -0.09 -0.04 7.15 7.05 2j4iB1 TYR 42 HE2 -0.01 0.00 -0.00 -0.04 6.85 6.80 2j4iB1 PRO 43 HA -0.13 0.04 0.36 -0.51 4.44 4.20 2j4iB1 PRO 43 HB2 -0.43 0.10 -0.03 -0.04 2.28 1.88 2j4iB1 PRO 43 HB3 -0.48 -0.02 0.10 -0.04 2.02 1.58 2j4iB1 PRO 43 HG2 -0.03 0.01 0.01 -0.04 2.03 1.98 2j4iB1 PRO 43 HG3 -0.14 0.03 0.07 -0.04 2.03 1.95 2j4iB1 PRO 43 HD2 -0.11 -0.03 0.19 -0.04 3.68 3.69 2j4iB1 PRO 43 HD3 -0.15 0.35 0.05 -0.04 3.65 3.85 2j4iB1 CYS 44 H 0.04 0.11 0.14 -0.55 8.50 8.25 2j4iB1 CYS 44 HA 0.08 0.06 0.42 -0.75 4.58 4.40 2j4iB1 CYS 44 HB2 0.10 -0.04 0.10 -0.04 2.97 3.09 2j4iB1 CYS 44 HB3 0.09 0.04 0.14 -0.04 2.97 3.20 2j4iB1 GLY 45 H 0.08 0.12 0.14 -0.55 8.43 8.23 2j4iB1 GLY 45 HA2 0.06 -0.02 0.26 -0.51 4.01 3.80 2j4iB1 GLY 45 HA3 0.07 0.06 0.16 -0.51 4.01 3.79 2j4iB1 LYS 46 H 0.08 0.31 -0.37 -0.55 8.42 7.89 2j4iB1 LYS 46 HA 0.05 0.10 0.93 -0.75 4.32 4.65 2j4iB1 LYS 46 HB2 0.06 0.07 0.02 -0.04 1.87 1.97 2j4iB1 LYS 46 HB3 0.04 0.04 0.01 -0.04 1.79 1.84 2j4iB1 LYS 46 HG2 0.16 0.13 -0.29 -0.04 1.46 1.43 2j4iB1 LYS 46 HG3 0.08 -0.04 -0.05 -0.04 1.46 1.40 2j4iB1 LYS 46 HD2 0.05 -0.04 0.03 -0.04 1.69 1.69 2j4iB1 LYS 46 HD3 0.06 0.09 -0.06 -0.04 1.68 1.72 2j4iB1 LYS 46 HE2 0.16 0.02 -0.07 -0.04 2.99 3.06 2j4iB1 LYS 46 HE3 0.11 -0.02 -0.01 -0.04 2.99 3.03 2j4iB1 GLN 47 H 0.03 0.12 0.11 -0.55 8.47 8.19 2j4iB1 GLN 47 HA 0.04 0.05 0.51 -0.75 4.36 4.21 2j4iB1 GLN 47 HB2 0.02 -0.02 0.07 -0.04 2.15 2.19 2j4iB1 GLN 47 HB3 0.03 0.00 -0.03 -0.04 2.02 1.97 2j4iB1 GLN 47 HG2 0.02 0.02 0.02 -0.04 2.40 2.42 2j4iB1 GLN 47 HG3 0.02 0.02 0.05 -0.04 2.39 2.44 2j4iB1 GLN 47 HE21 0.01 0.00 -0.00 -0.04 6.97 6.94 2j4iB1 GLN 47 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 2j4iB1 THR 48 H 0.05 0.14 0.04 -0.55 8.28 7.97 2j4iB1 THR 48 HA 0.08 0.15 0.68 -0.75 4.39 4.54 2j4iB1 THR 48 HB 0.17 0.02 0.11 -0.04 4.32 4.59 2j4iB1 THR 48 HG23 0.18 0.01 -0.01 -0.04 1.22 1.36 2j4iB1 LEU 49 H 0.03 0.26 -0.25 -0.55 8.37 7.85 2j4iB1 LEU 49 HA 0.02 0.22 0.64 -0.75 4.35 4.49 2j4iB1 LEU 49 HB2 0.01 0.04 0.00 -0.04 1.64 1.65 2j4iB1 LEU 49 HB3 0.01 0.03 0.01 -0.04 1.64 1.65 2j4iB1 LEU 49 HG 0.02 -0.08 -0.28 -0.04 1.64 1.26 2j4iB1 LEU 49 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 2j4iB1 LEU 49 HD23 0.02 0.02 -0.16 -0.04 0.89 0.73