============================================================================= 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 37.765 9.553 24.509 -99.200 -91.000 HIS 16 0.900 44.341 4.290 23.508 -99.200 -91.000 TYR 30 0.840 37.696 18.260 27.919 -99.200 -91.000 TYR 45 0.840 31.524 28.526 27.688 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bq6A1 ARG 1 HA 0.00 -0.07 0.13 -0.75 4.34 3.65 2bq6A1 ARG 1 HB2 0.00 -0.03 -0.03 -0.04 1.90 1.80 2bq6A1 ARG 1 HB3 0.00 -0.03 -0.20 -0.04 1.80 1.54 2bq6A1 ARG 1 HG2 0.00 0.06 0.04 -0.04 1.67 1.73 2bq6A1 ARG 1 HG3 0.00 -0.02 0.03 -0.04 1.67 1.64 2bq6A1 ARG 1 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 2bq6A1 ARG 1 HD3 0.00 -0.03 0.04 -0.04 3.22 3.20 2bq6A1 LYS 1 H 0.00 0.12 -0.09 -0.55 8.42 7.90 2bq6A1 LYS 1 HA -0.00 0.07 0.44 -0.75 4.32 4.08 2bq6A1 LYS 1 HB2 0.00 0.30 -0.34 -0.04 1.87 1.79 2bq6A1 LYS 1 HB3 0.00 -0.07 -0.12 -0.04 1.79 1.56 2bq6A1 LYS 1 HG2 -0.00 -0.09 -0.10 -0.04 1.46 1.23 2bq6A1 LYS 1 HG3 -0.00 0.03 0.08 -0.04 1.46 1.53 2bq6A1 LYS 1 HD2 -0.00 0.08 -0.03 -0.04 1.69 1.70 2bq6A1 LYS 1 HD3 -0.00 -0.04 -0.07 -0.04 1.68 1.54 2bq6A1 LYS 1 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 2bq6A1 LYS 1 HE3 -0.00 -0.06 -0.03 -0.04 2.99 2.86 2bq6A1 LEU 1 H -0.00 0.20 0.09 -0.55 8.37 8.11 2bq6A1 LEU 1 HA -0.01 0.13 0.31 -0.75 4.35 4.04 2bq6A1 LEU 1 HB2 -0.00 0.12 -0.16 -0.04 1.64 1.55 2bq6A1 LEU 1 HB3 -0.01 -0.19 0.21 -0.04 1.64 1.61 2bq6A1 LEU 1 HG -0.00 0.02 -0.06 -0.04 1.64 1.55 2bq6A1 LEU 1 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.82 2bq6A1 LEU 1 HD23 -0.01 0.03 -0.07 -0.04 0.89 0.80 2bq6A1 CYS 1 H -0.00 0.12 0.15 -0.55 8.50 8.22 2bq6A1 CYS 1 HA 0.01 0.12 0.12 -0.75 4.58 4.07 2bq6A1 CYS 1 HB2 0.02 -0.03 0.04 -0.04 2.97 2.95 2bq6A1 CYS 1 HB3 0.03 0.09 -0.07 -0.04 2.97 2.98 2bq6A1 SER 2 H 0.01 0.40 -0.41 -0.55 8.46 7.90 2bq6A1 SER 2 HA 0.01 0.08 0.41 -0.75 4.49 4.24 2bq6A1 SER 2 HB2 0.00 -0.47 0.12 -0.04 3.95 3.56 2bq6A1 SER 2 HB3 0.01 0.03 0.12 -0.04 3.93 4.04 2bq6A1 LEU 3 H 0.00 0.77 -0.61 -0.55 8.37 7.98 2bq6A1 LEU 3 HA 0.00 0.14 0.80 -0.75 4.35 4.53 2bq6A1 LEU 3 HB2 0.00 -0.12 -0.25 -0.04 1.64 1.23 2bq6A1 LEU 3 HB3 -0.00 0.05 -0.01 -0.04 1.64 1.64 2bq6A1 LEU 3 HG -0.00 0.01 -0.18 -0.04 1.64 1.43 2bq6A1 LEU 3 HD13 0.00 0.00 -0.03 -0.04 0.93 0.86 2bq6A1 LEU 3 HD23 -0.00 0.01 -0.11 -0.04 0.89 0.75 2bq6A1 ASP 4 H 0.00 0.20 0.06 -0.55 8.40 8.11 2bq6A1 ASP 4 HA 0.00 0.07 0.30 -0.75 4.63 4.24 2bq6A1 ASP 4 HB2 -0.00 -0.01 -0.01 -0.04 2.71 2.65 2bq6A1 ASP 4 HB3 -0.00 0.02 0.03 -0.04 2.70 2.71 2bq6A1 ASN 5 H 0.01 0.15 -0.32 -0.55 8.53 7.82 2bq6A1 ASN 5 HA 0.01 0.16 0.29 -0.75 4.76 4.47 2bq6A1 ASN 5 HB2 0.00 -0.07 -0.12 -0.04 2.88 2.66 2bq6A1 ASN 5 HB3 -0.00 0.13 -0.04 -0.04 2.79 2.84 2bq6A1 ASN 5 HD21 0.02 0.75 0.02 -0.04 7.03 7.78 2bq6A1 ASN 5 HD22 -0.01 0.19 -0.07 -0.04 7.74 7.81 2bq6A1 GLY 6 H 0.00 0.84 -0.54 -0.55 8.43 8.18 2bq6A1 GLY 6 HA2 -0.00 0.03 0.13 -0.51 4.01 3.66 2bq6A1 GLY 6 HA3 -0.00 -0.15 0.19 -0.51 4.01 3.53 2bq6A1 ASP 7 H -0.00 0.88 -0.28 -0.55 8.40 8.45 2bq6A1 ASP 7 HA -0.01 0.03 0.23 -0.75 4.63 4.13 2bq6A1 ASP 7 HB2 -0.01 -0.10 -0.40 -0.04 2.71 2.16 2bq6A1 ASP 7 HB3 -0.01 0.07 0.16 -0.04 2.70 2.88 2bq6A1 CYS 8 H -0.00 0.50 -0.27 -0.55 8.50 8.18 2bq6A1 CYS 8 HA -0.01 0.10 0.66 -0.75 4.58 4.58 2bq6A1 CYS 8 HB2 0.01 0.13 -0.09 -0.04 2.97 2.98 2bq6A1 CYS 8 HB3 0.00 -0.13 -0.06 -0.04 2.97 2.74 2bq6A1 ASP 9 H -0.04 0.66 0.24 -0.55 8.40 8.71 2bq6A1 ASP 9 HA -0.05 0.05 0.44 -0.75 4.63 4.32 2bq6A1 ASP 9 HB2 -0.06 0.10 0.18 -0.04 2.71 2.89 2bq6A1 ASP 9 HB3 -0.12 -0.00 -0.05 -0.04 2.70 2.49 2bq6A1 GLN 10 H -0.10 0.08 -0.17 -0.55 8.47 7.73 2bq6A1 GLN 10 HA -0.18 0.21 0.81 -0.75 4.36 4.44 2bq6A1 GLN 10 HB2 -0.43 0.21 0.29 -0.04 2.15 2.19 2bq6A1 GLN 10 HB3 -0.80 -0.08 0.19 -0.04 2.02 1.29 2bq6A1 GLN 10 HG2 -0.36 0.14 -0.12 -0.04 2.40 2.02 2bq6A1 GLN 10 HG3 -0.32 -0.10 -0.42 -0.04 2.39 1.52 2bq6A1 GLN 10 HE21 -1.52 -0.02 -0.09 -0.04 6.97 5.30 2bq6A1 GLN 10 HE22 -0.83 0.08 -0.10 -0.04 7.69 6.81 2bq6A1 PHE 11 H -0.53 0.14 0.19 -0.55 8.34 7.58 2bq6A1 PHE 11 HA 0.01 0.01 0.43 -0.75 4.62 4.32 2bq6A1 PHE 11 HB2 0.04 -0.04 -0.02 -0.04 3.15 3.08 2bq6A1 PHE 11 HB3 0.02 0.04 -0.04 -0.04 3.06 3.04 2bq6A1 PHE 11 HD2 -0.02 0.02 -0.24 -0.04 7.28 7.01 2bq6A1 PHE 11 HE2 -0.02 0.01 -0.20 -0.04 7.38 7.13 2bq6A1 PHE 11 HZ -0.03 -0.02 -0.02 -0.04 7.32 7.21 2bq6A1 CYS 12 H 0.20 0.20 0.29 -0.55 8.50 8.65 2bq6A1 CYS 12 HA 0.11 0.28 0.90 -0.75 4.58 5.11 2bq6A1 CYS 12 HB2 0.06 0.21 0.00 -0.04 2.97 3.20 2bq6A1 CYS 12 HB3 0.07 -0.09 0.05 -0.04 2.97 2.96 2bq6A1 HIS 13 H -0.12 0.32 0.15 -0.55 8.41 8.21 2bq6A1 HIS 13 HA 0.01 -0.04 0.57 -0.75 4.63 4.42 2bq6A1 HIS 13 HB2 -0.00 0.05 0.07 -0.04 3.26 3.33 2bq6A1 HIS 13 HB3 -0.00 0.09 -0.01 -0.04 3.20 3.24 2bq6A1 HIS 13 HD2 0.05 -0.12 -0.47 -0.04 6.97 6.39 2bq6A1 HIS 13 HE1 0.01 -0.02 -0.08 -0.04 7.75 7.62 2bq6A1 GLU 14 H 0.03 0.04 0.11 -0.55 8.60 8.24 2bq6A1 GLU 14 HA -0.04 0.16 0.45 -0.75 4.29 4.11 2bq6A1 GLU 14 HB2 0.01 0.03 0.05 -0.04 2.09 2.14 2bq6A1 GLU 14 HB3 -0.00 -0.05 0.04 -0.04 1.99 1.93 2bq6A1 GLU 14 HG2 -0.01 -0.04 0.06 -0.04 2.34 2.31 2bq6A1 GLU 14 HG3 0.01 -0.03 0.11 -0.04 2.34 2.39 2bq6A1 GLU 15 H -0.02 0.15 -0.06 -0.55 8.60 8.13 2bq6A1 GLU 15 HA 0.01 -0.08 0.36 -0.75 4.29 3.83 2bq6A1 GLU 15 HB2 0.02 -0.07 0.06 -0.04 2.09 2.06 2bq6A1 GLU 15 HB3 0.04 0.27 0.20 -0.04 1.99 2.46 2bq6A1 GLU 15 HG2 -0.07 0.14 -0.24 -0.04 2.34 2.12 2bq6A1 GLU 15 HG3 -0.03 0.05 0.13 -0.04 2.34 2.46 2bq6A1 GLN 16 H 0.00 0.07 0.06 -0.55 8.47 8.05 2bq6A1 GLN 16 HA -0.00 -0.04 0.39 -0.75 4.36 3.96 2bq6A1 GLN 16 HB2 -0.00 -0.04 0.01 -0.04 2.15 2.08 2bq6A1 GLN 16 HB3 -0.00 0.30 -0.10 -0.04 2.02 2.17 2bq6A1 GLN 16 HG2 -0.00 -0.03 -0.11 -0.04 2.40 2.22 2bq6A1 GLN 16 HG3 -0.00 -0.03 -0.00 -0.04 2.39 2.31 2bq6A1 GLN 16 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 2bq6A1 GLN 16 HE22 -0.00 -0.05 0.01 -0.04 7.69 7.60 2bq6A1 ASN 17 H -0.00 0.05 0.07 -0.55 8.53 8.11 2bq6A1 ASN 17 HA -0.01 -0.08 0.32 -0.75 4.76 4.23 2bq6A1 ASN 17 HB2 -0.00 0.05 0.10 -0.04 2.88 2.98 2bq6A1 ASN 17 HB3 -0.00 0.02 0.11 -0.04 2.79 2.87 2bq6A1 ASN 17 HD21 -0.00 0.01 0.04 -0.04 7.03 7.04 2bq6A1 ASN 17 HD22 -0.00 0.04 0.04 -0.04 7.74 7.77 2bq6A1 SER 18 H -0.02 -0.01 -0.05 -0.55 8.46 7.84 2bq6A1 SER 18 HA -0.02 -0.06 0.42 -0.75 4.49 4.08 2bq6A1 SER 18 HB2 -0.02 -0.07 0.18 -0.04 3.95 4.01 2bq6A1 SER 18 HB3 -0.01 0.19 0.06 -0.04 3.93 4.12 2bq6A1 VAL 19 H -0.03 0.16 0.16 -0.55 8.24 7.97 2bq6A1 VAL 19 HA -0.07 0.06 0.77 -0.75 4.13 4.14 2bq6A1 VAL 19 HB -0.03 0.08 0.07 -0.04 2.12 2.20 2bq6A1 VAL 19 HG13 -0.04 0.02 -0.15 -0.04 0.97 0.76 2bq6A1 VAL 19 HG23 -0.02 -0.04 -0.06 -0.04 0.95 0.78 2bq6A1 VAL 20 H -0.20 0.09 0.07 -0.55 8.24 7.65 2bq6A1 VAL 20 HA -0.10 0.18 0.89 -0.75 4.13 4.34 2bq6A1 VAL 20 HB -0.79 0.06 0.13 -0.04 2.12 1.48 2bq6A1 VAL 20 HG13 -0.05 0.01 -0.05 -0.04 0.97 0.83 2bq6A1 VAL 20 HG23 -0.12 0.00 -0.23 -0.04 0.95 0.56 2bq6A1 CYS 21 H -0.03 0.24 0.19 -0.55 8.50 8.36 2bq6A1 CYS 21 HA 0.06 0.28 1.04 -0.75 4.58 5.21 2bq6A1 CYS 21 HB2 0.01 0.38 0.23 -0.04 2.97 3.56 2bq6A1 CYS 21 HB3 0.02 -0.07 0.09 -0.04 2.97 2.97 2bq6A1 SER 22 H 0.15 0.65 0.30 -0.55 8.46 9.00 2bq6A1 SER 22 HA 0.12 0.10 0.64 -0.75 4.49 4.59 2bq6A1 SER 22 HB2 0.33 -0.03 -0.10 -0.04 3.95 4.11 2bq6A1 SER 22 HB3 0.19 0.04 0.04 -0.04 3.93 4.15 2bq6A1 CYS 23 H 0.12 0.25 0.15 -0.55 8.50 8.47 2bq6A1 CYS 23 HA -0.37 0.06 0.90 -0.75 4.58 4.42 2bq6A1 CYS 23 HB2 0.05 0.25 -0.18 -0.04 2.97 3.05 2bq6A1 CYS 23 HB3 -0.17 -0.03 -0.07 -0.04 2.97 2.66 2bq6A1 ALA 24 H -0.40 0.09 0.09 -0.55 8.40 7.63 2bq6A1 ALA 24 HA 0.37 0.08 0.41 -0.75 4.34 4.44 2bq6A1 ALA 24 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 2bq6A1 ARG 25 H 0.14 0.10 0.18 -0.55 8.46 8.33 2bq6A1 ARG 25 HA 0.11 0.11 0.55 -0.75 4.34 4.35 2bq6A1 ARG 25 HB2 0.08 -0.01 0.14 -0.04 1.90 2.08 2bq6A1 ARG 25 HB3 0.06 0.02 0.08 -0.04 1.80 1.93 2bq6A1 ARG 25 HG2 0.07 0.06 0.07 -0.04 1.67 1.83 2bq6A1 ARG 25 HG3 0.09 -0.06 0.16 -0.04 1.67 1.82 2bq6A1 ARG 25 HD2 0.05 -0.00 0.05 -0.04 3.22 3.28 2bq6A1 ARG 25 HD3 0.04 0.02 0.04 -0.04 3.22 3.28 2bq6A1 GLY 26 H 0.09 0.22 0.19 -0.55 8.43 8.38 2bq6A1 GLY 26 HA2 -0.01 -0.02 0.37 -0.51 4.01 3.84 2bq6A1 GLY 26 HA3 0.03 0.14 0.84 -0.51 4.01 4.51 2bq6A1 TYR 27 H 0.25 0.44 0.00 -0.55 8.29 8.43 2bq6A1 TYR 27 HA -0.01 0.23 0.92 -0.75 4.56 4.95 2bq6A1 TYR 27 HB2 -0.03 0.03 -0.14 -0.04 3.06 2.88 2bq6A1 TYR 27 HB3 -0.03 -0.05 -0.37 -0.04 2.98 2.49 2bq6A1 TYR 27 HD2 -0.03 0.05 -0.50 -0.04 7.15 6.63 2bq6A1 TYR 27 HE2 -0.03 0.02 -0.11 -0.04 6.85 6.69 2bq6A1 THR 28 H 0.08 0.98 0.28 -0.55 8.28 9.07 2bq6A1 THR 28 HA 0.06 0.13 0.86 -0.75 4.39 4.68 2bq6A1 THR 28 HB 0.03 0.05 -0.02 -0.04 4.32 4.34 2bq6A1 THR 28 HG23 0.02 -0.02 -0.12 -0.04 1.22 1.07 2bq6A1 LEU 29 H 0.05 0.14 0.12 -0.55 8.37 8.13 2bq6A1 LEU 29 HA 0.03 0.08 0.44 -0.75 4.35 4.15 2bq6A1 LEU 29 HB2 0.04 -0.05 0.11 -0.04 1.64 1.70 2bq6A1 LEU 29 HB3 0.03 -0.00 0.10 -0.04 1.64 1.73 2bq6A1 LEU 29 HG 0.02 0.02 -0.16 -0.04 1.64 1.48 2bq6A1 LEU 29 HD13 0.02 0.07 -0.35 -0.04 0.93 0.63 2bq6A1 LEU 29 HD23 0.03 0.06 0.03 -0.04 0.89 0.97 2bq6A1 ALA 30 H 0.02 0.39 0.06 -0.55 8.40 8.33 2bq6A1 ALA 30 HA 0.02 0.15 0.39 -0.75 4.34 4.14 2bq6A1 ALA 30 HB3 0.01 -0.05 0.00 -0.04 1.41 1.33 2bq6A1 ASP 31 H 0.01 0.14 0.14 -0.55 8.40 8.14 2bq6A1 ASP 31 HA 0.01 0.14 0.38 -0.75 4.63 4.40 2bq6A1 ASP 31 HB2 0.00 0.03 0.17 -0.04 2.71 2.87 2bq6A1 ASP 31 HB3 0.00 -0.10 0.16 -0.04 2.70 2.73 2bq6A1 ASN 32 H 0.00 0.05 -0.07 -0.55 8.53 7.96 2bq6A1 ASN 32 HA 0.00 0.10 0.30 -0.75 4.76 4.41 2bq6A1 ASN 32 HB2 -0.00 0.09 0.09 -0.04 2.88 3.02 2bq6A1 ASN 32 HB3 -0.00 0.04 0.11 -0.04 2.79 2.90 2bq6A1 ASN 32 HD21 0.00 0.00 0.01 -0.04 7.03 7.01 2bq6A1 ASN 32 HD22 -0.00 0.08 0.03 -0.04 7.74 7.81 2bq6A1 GLY 33 H 0.01 0.49 -1.07 -0.55 8.43 7.31 2bq6A1 GLY 33 HA2 0.01 0.08 0.23 -0.51 4.01 3.82 2bq6A1 GLY 33 HA3 0.00 0.06 0.40 -0.51 4.01 3.97 2bq6A1 LYS 34 H 0.00 -0.23 -0.53 -0.55 8.42 7.10 2bq6A1 LYS 34 HA -0.00 0.19 0.91 -0.75 4.32 4.66 2bq6A1 LYS 34 HB2 -0.00 -0.16 -0.01 -0.04 1.87 1.65 2bq6A1 LYS 34 HB3 -0.01 0.35 0.04 -0.04 1.79 2.14 2bq6A1 LYS 34 HG2 -0.01 0.02 -0.14 -0.04 1.46 1.30 2bq6A1 LYS 34 HG3 -0.01 0.14 -0.28 -0.04 1.46 1.28 2bq6A1 LYS 34 HD2 -0.01 -0.10 -0.02 -0.04 1.69 1.52 2bq6A1 LYS 34 HD3 -0.01 0.13 -0.01 -0.04 1.68 1.75 2bq6A1 LYS 34 HE2 -0.01 0.06 -0.03 -0.04 2.99 2.97 2bq6A1 LYS 34 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2bq6A1 ALA 35 H -0.00 -0.11 0.03 -0.55 8.40 7.77 2bq6A1 ALA 35 HA -0.02 0.16 0.56 -0.75 4.34 4.29 2bq6A1 ALA 35 HB3 0.00 0.00 0.05 -0.04 1.41 1.42 2bq6A1 CYS 36 H 0.00 0.26 0.08 -0.55 8.50 8.29 2bq6A1 CYS 36 HA 0.04 0.14 0.70 -0.75 4.58 4.71 2bq6A1 CYS 36 HB2 -0.12 0.02 0.02 -0.04 2.97 2.85 2bq6A1 CYS 36 HB3 -0.03 0.01 -0.19 -0.04 2.97 2.72 2bq6A1 ILE 37 H 0.08 0.69 0.15 -0.55 8.25 8.62 2bq6A1 ILE 37 HA 0.06 0.18 0.70 -0.75 4.18 4.37 2bq6A1 ILE 37 HB 0.02 0.01 0.06 -0.04 1.89 1.95 2bq6A1 ILE 37 HG12 0.03 0.00 -0.06 -0.04 1.49 1.42 2bq6A1 ILE 37 HG13 0.01 -0.02 -0.05 -0.04 1.21 1.11 2bq6A1 ILE 37 HG23 -0.01 0.05 -0.09 -0.04 0.93 0.84 2bq6A1 ILE 37 HD13 0.02 -0.02 -0.21 -0.04 0.88 0.63 2bq6A1 PRO 38 HA -0.56 0.05 0.55 -0.51 4.44 3.96 2bq6A1 PRO 38 HB2 -0.16 0.05 0.11 -0.04 2.28 2.23 2bq6A1 PRO 38 HB3 -0.36 0.07 0.04 -0.04 2.02 1.74 2bq6A1 PRO 38 HG2 -0.07 0.03 0.09 -0.04 2.03 2.04 2bq6A1 PRO 38 HG3 -0.16 0.04 0.04 -0.04 2.03 1.90 2bq6A1 PRO 38 HD2 -0.02 0.07 0.24 -0.04 3.68 3.92 2bq6A1 PRO 38 HD3 0.09 0.29 0.39 -0.04 3.65 4.38 2bq6A1 THR 39 H -0.20 0.79 0.48 -0.55 8.28 8.81 2bq6A1 THR 39 HA -0.05 0.04 0.50 -0.75 4.39 4.13 2bq6A1 THR 39 HB -0.06 -0.00 0.12 -0.04 4.32 4.33 2bq6A1 THR 39 HG23 -0.02 -0.01 -0.18 -0.04 1.22 0.97 2bq6A1 GLY 40 H -0.10 0.05 0.08 -0.55 8.43 7.91 2bq6A1 GLY 40 HA2 -0.04 0.15 0.54 -0.51 4.01 4.15 2bq6A1 GLY 40 HA3 -0.04 -0.04 0.28 -0.51 4.01 3.70 2bq6A1 PRO 41 HA -0.22 0.14 0.47 -0.51 4.44 4.32 2bq6A1 PRO 41 HB2 -0.13 0.02 -0.02 -0.04 2.28 2.11 2bq6A1 PRO 41 HB3 -0.18 0.03 0.08 -0.04 2.02 1.91 2bq6A1 PRO 41 HG2 0.06 0.02 0.07 -0.04 2.03 2.14 2bq6A1 PRO 41 HG3 -0.03 0.07 0.05 -0.04 2.03 2.08 2bq6A1 PRO 41 HD2 0.07 0.05 0.17 -0.04 3.68 3.94 2bq6A1 PRO 41 HD3 -0.00 0.11 0.21 -0.04 3.65 3.93 2bq6A1 TYR 42 H 0.05 0.04 -0.23 -0.55 8.29 7.60 2bq6A1 TYR 42 HA -0.04 0.30 0.87 -0.75 4.56 4.93 2bq6A1 TYR 42 HB2 -0.02 -0.08 0.11 -0.04 3.06 3.03 2bq6A1 TYR 42 HB3 -0.02 0.03 0.05 -0.04 2.98 3.01 2bq6A1 TYR 42 HD2 -0.01 -0.01 -0.05 -0.04 7.15 7.03 2bq6A1 TYR 42 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.75 2bq6A1 PRO 43 HA -0.11 -0.03 0.51 -0.51 4.44 4.30 2bq6A1 PRO 43 HB2 -1.10 0.06 -0.08 -0.04 2.28 1.12 2bq6A1 PRO 43 HB3 -0.65 0.02 0.03 -0.04 2.02 1.38 2bq6A1 PRO 43 HG2 -0.11 0.03 -0.06 -0.04 2.03 1.85 2bq6A1 PRO 43 HG3 -0.34 0.04 -0.02 -0.04 2.03 1.67 2bq6A1 PRO 43 HD2 -0.14 0.18 0.01 -0.04 3.68 3.69 2bq6A1 PRO 43 HD3 -0.21 0.27 -0.40 -0.04 3.65 3.27 2bq6A1 CYS 44 H 0.14 0.09 0.14 -0.55 8.50 8.32 2bq6A1 CYS 44 HA 0.09 0.09 0.40 -0.75 4.58 4.42 2bq6A1 CYS 44 HB2 0.09 -0.05 0.11 -0.04 2.97 3.08 2bq6A1 CYS 44 HB3 0.09 0.03 0.14 -0.04 2.97 3.19 2bq6A1 GLY 45 H 0.07 0.10 0.11 -0.55 8.43 8.18 2bq6A1 GLY 45 HA2 0.05 -0.02 0.30 -0.51 4.01 3.83 2bq6A1 GLY 45 HA3 0.05 0.06 0.31 -0.51 4.01 3.93 2bq6A1 LYS 46 H 0.09 0.26 -0.42 -0.55 8.42 7.80 2bq6A1 LYS 46 HA 0.05 0.12 0.97 -0.75 4.32 4.72 2bq6A1 LYS 46 HB2 0.05 0.10 0.00 -0.04 1.87 1.99 2bq6A1 LYS 46 HB3 0.03 0.06 -0.02 -0.04 1.79 1.82 2bq6A1 LYS 46 HG2 0.21 0.09 -0.28 -0.04 1.46 1.44 2bq6A1 LYS 46 HG3 0.06 -0.01 -0.07 -0.04 1.46 1.41 2bq6A1 LYS 46 HD2 0.05 -0.03 0.02 -0.04 1.69 1.69 2bq6A1 LYS 46 HD3 0.07 0.08 -0.02 -0.04 1.68 1.76 2bq6A1 LYS 46 HE2 0.23 0.01 -0.08 -0.04 2.99 3.11 2bq6A1 LYS 46 HE3 0.14 -0.01 -0.02 -0.04 2.99 3.06 2bq6A1 GLN 47 H 0.03 0.12 0.12 -0.55 8.47 8.19 2bq6A1 GLN 47 HA 0.04 0.06 0.45 -0.75 4.36 4.16 2bq6A1 GLN 47 HB2 0.02 -0.07 0.05 -0.04 2.15 2.10 2bq6A1 GLN 47 HB3 0.03 0.07 0.03 -0.04 2.02 2.11 2bq6A1 GLN 47 HG2 0.02 0.02 -0.01 -0.04 2.40 2.39 2bq6A1 GLN 47 HG3 0.02 0.01 0.07 -0.04 2.39 2.46 2bq6A1 GLN 47 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 2bq6A1 GLN 47 HE22 0.01 -0.01 0.04 -0.04 7.69 7.69 2bq6A1 THR 48 H 0.06 0.13 0.08 -0.55 8.28 8.00 2bq6A1 THR 48 HA 0.07 0.17 0.54 -0.75 4.39 4.42 2bq6A1 THR 48 HB 0.18 0.00 0.16 -0.04 4.32 4.62 2bq6A1 THR 48 HG23 0.15 0.00 0.05 -0.04 1.22 1.38 2bq6A1 LEU 49 H 0.02 0.35 -0.65 -0.55 8.37 7.54 2bq6A1 LEU 49 HA 0.01 0.06 0.10 -0.75 4.35 3.77 2bq6A1 LEU 49 HB2 0.02 0.29 0.47 -0.04 1.64 2.38 2bq6A1 LEU 49 HB3 0.01 -0.04 0.09 -0.04 1.64 1.66 2bq6A1 LEU 49 HG 0.00 -0.03 -0.04 -0.04 1.64 1.53 2bq6A1 LEU 49 HD13 -0.01 -0.02 -0.13 -0.04 0.93 0.73 2bq6A1 LEU 49 HD23 0.02 0.01 -0.17 -0.04 0.89 0.72