============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 7 1.000 2.629 24.054 38.079 -99.200 -91.000 TYR 9 0.840 5.598 15.121 44.464 -99.200 -91.000 HIS 13 0.900 9.640 7.342 46.830 -99.200 -91.000 TRP 35 1.040 13.486 15.323 43.628 -99.200 -91.000 TRP6 35 1.020 11.296 14.688 44.265 -99.200 -91.000 TRP 36 1.040 15.481 23.351 46.299 -99.200 -91.000 TRP6 36 1.020 14.464 25.394 45.640 -99.200 -91.000 PHE 47 1.000 10.001 21.472 48.554 -99.200 -91.000 PHE 51 1.000 5.927 19.470 40.595 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bz8A1 VAL 2 HA -0.04 -0.02 0.28 -0.75 4.13 3.60 2bz8A1 VAL 2 HB -0.10 0.15 0.15 -0.04 2.12 2.28 2bz8A1 VAL 2 HG13 -0.20 -0.03 -0.18 -0.04 0.97 0.52 2bz8A1 VAL 2 HG23 -0.10 -0.02 0.06 -0.04 0.95 0.85 2bz8A1 GLU 3 H -0.01 0.21 0.21 -0.55 8.60 8.47 2bz8A1 GLU 3 HA 0.02 0.24 1.16 -0.75 4.29 4.96 2bz8A1 GLU 3 HB2 0.01 -0.04 0.08 -0.04 2.09 2.10 2bz8A1 GLU 3 HB3 0.02 0.04 0.20 -0.04 1.99 2.20 2bz8A1 GLU 3 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.26 2bz8A1 GLU 3 HG3 0.01 -0.10 -0.01 -0.04 2.34 2.20 2bz8A1 ALA 4 H 0.04 0.64 0.49 -0.55 8.40 9.02 2bz8A1 ALA 4 HA 0.07 -0.05 0.81 -0.75 4.34 4.41 2bz8A1 ALA 4 HB3 0.17 0.02 -0.23 -0.04 1.41 1.33 2bz8A1 ILE 5 H 0.05 0.64 0.33 -0.55 8.25 8.72 2bz8A1 ILE 5 HA -0.01 0.48 1.10 -0.75 4.18 4.99 2bz8A1 ILE 5 HB -0.01 0.06 -0.02 -0.04 1.89 1.87 2bz8A1 ILE 5 HG12 -0.01 -0.05 -0.06 -0.04 1.49 1.33 2bz8A1 ILE 5 HG13 -0.01 0.00 -0.02 -0.04 1.21 1.14 2bz8A1 ILE 5 HG23 0.00 -0.02 -0.14 -0.04 0.93 0.74 2bz8A1 ILE 5 HD13 0.03 0.07 0.09 -0.04 0.88 1.02 2bz8A1 VAL 6 H -0.03 0.51 0.09 -0.55 8.24 8.26 2bz8A1 VAL 6 HA 0.00 0.07 0.45 -0.75 4.13 3.89 2bz8A1 VAL 6 HB -0.01 -0.10 -0.21 -0.04 2.12 1.76 2bz8A1 VAL 6 HG13 0.06 -0.06 -0.41 -0.04 0.97 0.52 2bz8A1 VAL 6 HG23 -0.06 0.02 -0.07 -0.04 0.95 0.80 2bz8A1 GLU 7 H 0.03 0.61 0.45 -0.55 8.60 9.14 2bz8A1 GLU 7 HA -0.18 0.12 0.89 -0.75 4.29 4.37 2bz8A1 GLU 7 HB2 -0.07 -0.02 -0.07 -0.04 2.09 1.89 2bz8A1 GLU 7 HB3 -0.00 0.08 -0.14 -0.04 1.99 1.88 2bz8A1 GLU 7 HG2 -1.15 -0.01 -0.19 -0.04 2.34 0.95 2bz8A1 GLU 7 HG3 -0.35 -0.03 0.05 -0.04 2.34 1.98 2bz8A1 PHE 8 H 0.11 0.51 0.27 -0.55 8.34 8.67 2bz8A1 PHE 8 HA -0.08 0.14 0.87 -0.75 4.62 4.80 2bz8A1 PHE 8 HB2 -0.62 -0.00 0.07 -0.04 3.15 2.56 2bz8A1 PHE 8 HB3 -0.35 0.04 0.07 -0.04 3.06 2.78 2bz8A1 PHE 8 HD2 -0.23 -0.01 -0.00 -0.04 7.28 6.99 2bz8A1 PHE 8 HE2 -0.14 -0.00 -0.03 -0.04 7.38 7.18 2bz8A1 PHE 8 HZ -0.12 -0.02 -0.02 -0.04 7.32 7.12 2bz8A1 ASP 9 H 0.16 0.12 0.14 -0.55 8.40 8.28 2bz8A1 ASP 9 HA 0.17 0.10 0.52 -0.75 4.63 4.66 2bz8A1 ASP 9 HB2 0.13 0.00 0.12 -0.04 2.71 2.91 2bz8A1 ASP 9 HB3 0.10 0.07 0.07 -0.04 2.70 2.90 2bz8A1 TYR 10 H 0.22 0.58 0.24 -0.55 8.29 8.78 2bz8A1 TYR 10 HA 0.17 0.12 0.80 -0.75 4.56 4.89 2bz8A1 TYR 10 HB2 0.16 0.07 -0.16 -0.04 3.06 3.10 2bz8A1 TYR 10 HB3 0.09 -0.05 0.11 -0.04 2.98 3.09 2bz8A1 TYR 10 HD2 0.08 0.07 0.04 -0.04 7.15 7.29 2bz8A1 TYR 10 HE2 0.22 -0.01 -0.01 -0.04 6.85 7.01 2bz8A1 GLN 11 H -0.25 0.20 0.07 -0.55 8.47 7.94 2bz8A1 GLN 11 HA -0.18 0.08 0.68 -0.75 4.36 4.18 2bz8A1 GLN 11 HB2 -0.08 -0.00 0.03 -0.04 2.15 2.06 2bz8A1 GLN 11 HB3 -0.14 -0.02 0.14 -0.04 2.02 1.96 2bz8A1 GLN 11 HG2 -0.07 -0.02 -0.05 -0.04 2.40 2.22 2bz8A1 GLN 11 HG3 -0.14 0.05 -0.31 -0.04 2.39 1.95 2bz8A1 GLN 11 HE21 -0.05 -0.04 -0.02 -0.04 6.97 6.82 2bz8A1 GLN 11 HE22 -0.08 0.10 -0.11 -0.04 7.69 7.56 2bz8A1 ALA 12 H -0.20 0.13 0.06 -0.55 8.40 7.85 2bz8A1 ALA 12 HA -0.18 0.02 0.27 -0.75 4.34 3.70 2bz8A1 ALA 12 HB3 0.03 0.01 -0.27 -0.04 1.41 1.14 2bz8A1 GLN 13 H 0.03 0.13 0.17 -0.55 8.47 8.25 2bz8A1 GLN 13 HA -0.15 0.18 0.67 -0.75 4.36 4.30 2bz8A1 GLN 13 HB2 -0.02 -0.03 0.10 -0.04 2.15 2.16 2bz8A1 GLN 13 HB3 -0.24 -0.02 0.20 -0.04 2.02 1.91 2bz8A1 GLN 13 HG2 -0.06 -0.02 0.02 -0.04 2.40 2.30 2bz8A1 GLN 13 HG3 -0.09 0.27 0.00 -0.04 2.39 2.53 2bz8A1 GLN 13 HE21 0.28 -0.03 0.02 -0.04 6.97 7.20 2bz8A1 GLN 13 HE22 0.20 0.09 0.05 -0.04 7.69 7.98 2bz8A1 HIS 14 H 0.02 0.18 -0.37 -0.55 8.41 7.69 2bz8A1 HIS 14 HA -0.01 0.16 0.62 -0.75 4.63 4.65 2bz8A1 HIS 14 HB2 -0.04 -0.03 -0.09 -0.04 3.26 3.07 2bz8A1 HIS 14 HB3 -0.05 -0.10 0.01 -0.04 3.20 3.02 2bz8A1 HIS 14 HD2 -0.04 -0.08 0.13 -0.04 6.97 6.94 2bz8A1 HIS 14 HE1 -0.05 -0.02 -0.03 -0.04 7.75 7.61 2bz8A1 ASP 15 H 0.10 0.18 0.13 -0.55 8.40 8.27 2bz8A1 ASP 15 HA 0.04 0.11 0.40 -0.75 4.63 4.42 2bz8A1 ASP 15 HB2 0.02 0.06 0.02 -0.04 2.71 2.78 2bz8A1 ASP 15 HB3 0.03 0.03 0.14 -0.04 2.70 2.85 2bz8A1 ASP 16 H 0.05 -0.01 -0.30 -0.55 8.40 7.60 2bz8A1 ASP 16 HA 0.04 0.27 0.79 -0.75 4.63 4.97 2bz8A1 ASP 16 HB2 0.00 0.02 0.16 -0.04 2.71 2.85 2bz8A1 ASP 16 HB3 -0.01 -0.01 0.03 -0.04 2.70 2.67 2bz8A1 GLU 17 H 0.10 0.61 -0.33 -0.55 8.60 8.43 2bz8A1 GLU 17 HA 0.18 -0.01 1.04 -0.75 4.29 4.75 2bz8A1 GLU 17 HB2 0.16 -0.08 0.11 -0.04 2.09 2.24 2bz8A1 GLU 17 HB3 0.29 0.04 0.00 -0.04 1.99 2.29 2bz8A1 GLU 17 HG2 0.28 0.20 0.00 -0.04 2.34 2.78 2bz8A1 GLU 17 HG3 0.04 -0.09 -0.16 -0.04 2.34 2.09 2bz8A1 LEU 18 H 0.33 0.67 0.06 -0.55 8.37 8.87 2bz8A1 LEU 18 HA 0.14 0.16 0.62 -0.75 4.35 4.52 2bz8A1 LEU 18 HB2 0.27 -0.20 -0.37 -0.04 1.64 1.30 2bz8A1 LEU 18 HB3 0.42 -0.01 -0.37 -0.04 1.64 1.65 2bz8A1 LEU 18 HG 0.19 0.05 -0.26 -0.04 1.64 1.58 2bz8A1 LEU 18 HD13 0.12 -0.03 -0.42 -0.04 0.93 0.57 2bz8A1 LEU 18 HD23 0.09 0.05 -0.23 -0.04 0.89 0.76 2bz8A1 THR 19 H 0.08 0.18 0.11 -0.55 8.28 8.10 2bz8A1 THR 19 HA 0.03 0.16 0.77 -0.75 4.39 4.60 2bz8A1 THR 19 HB 0.02 0.00 0.17 -0.04 4.32 4.47 2bz8A1 THR 19 HG23 -0.02 0.04 0.01 -0.04 1.22 1.20 2bz8A1 ILE 20 H 0.12 0.46 0.34 -0.55 8.25 8.62 2bz8A1 ILE 20 HA 0.03 0.18 0.89 -0.75 4.18 4.53 2bz8A1 ILE 20 HB -0.02 -0.02 -0.06 -0.04 1.89 1.75 2bz8A1 ILE 20 HG12 0.26 0.05 0.16 -0.04 1.49 1.92 2bz8A1 ILE 20 HG13 0.19 -0.06 -0.08 -0.04 1.21 1.23 2bz8A1 ILE 20 HG23 -0.08 0.04 -0.41 -0.04 0.93 0.44 2bz8A1 ILE 20 HD13 0.11 -0.00 -0.13 -0.04 0.88 0.81 2bz8A1 SER 21 H 0.01 0.25 0.13 -0.55 8.46 8.30 2bz8A1 SER 21 HA 0.05 0.06 0.79 -0.75 4.49 4.63 2bz8A1 SER 21 HB2 0.02 0.03 -0.13 -0.04 3.95 3.83 2bz8A1 SER 21 HB3 0.01 0.00 0.02 -0.04 3.93 3.92 2bz8A1 VAL 22 H 0.01 0.07 -0.05 -0.55 8.24 7.72 2bz8A1 VAL 22 HA -0.03 0.07 0.00 -0.75 4.13 3.42 2bz8A1 VAL 22 HB -0.03 -0.06 0.02 -0.04 2.12 2.01 2bz8A1 VAL 22 HG13 -0.08 0.03 -0.13 -0.04 0.97 0.76 2bz8A1 VAL 22 HG23 -0.08 -0.00 -0.29 -0.04 0.95 0.54 2bz8A1 GLY 23 H -0.04 0.67 0.22 -0.55 8.43 8.74 2bz8A1 GLY 23 HA2 -0.03 0.01 0.40 -0.51 4.01 3.88 2bz8A1 GLY 23 HA3 -0.02 0.09 0.56 -0.51 4.01 4.12 2bz8A1 GLU 24 H -0.02 0.51 -0.34 -0.55 8.60 8.20 2bz8A1 GLU 24 HA -0.01 0.01 0.44 -0.75 4.29 3.98 2bz8A1 GLU 24 HB2 -0.02 -0.04 0.12 -0.04 2.09 2.11 2bz8A1 GLU 24 HB3 -0.02 0.03 -0.00 -0.04 1.99 1.96 2bz8A1 GLU 24 HG2 -0.00 -0.03 0.06 -0.04 2.34 2.33 2bz8A1 GLU 24 HG3 -0.01 0.21 0.04 -0.04 2.34 2.54 2bz8A1 ILE 25 H -0.01 0.09 0.25 -0.55 8.25 8.04 2bz8A1 ILE 25 HA -0.01 0.29 1.00 -0.75 4.18 4.71 2bz8A1 ILE 25 HB -0.00 -0.07 0.20 -0.04 1.89 1.98 2bz8A1 ILE 25 HG12 -0.00 -0.05 0.13 -0.04 1.49 1.53 2bz8A1 ILE 25 HG13 -0.00 -0.03 0.07 -0.04 1.21 1.21 2bz8A1 ILE 25 HG23 0.00 0.01 -0.04 -0.04 0.93 0.86 2bz8A1 ILE 25 HD13 -0.00 0.02 -0.03 -0.04 0.88 0.82 2bz8A1 ILE 26 H -0.01 0.97 0.41 -0.55 8.25 9.07 2bz8A1 ILE 26 HA -0.02 0.30 0.83 -0.75 4.18 4.54 2bz8A1 ILE 26 HB -0.00 -0.10 -0.01 -0.04 1.89 1.74 2bz8A1 ILE 26 HG12 -0.11 0.07 -0.29 -0.04 1.49 1.12 2bz8A1 ILE 26 HG13 -0.38 -0.04 -0.29 -0.04 1.21 0.47 2bz8A1 ILE 26 HG23 -0.04 0.01 -0.22 -0.04 0.93 0.64 2bz8A1 ILE 26 HD13 -0.20 0.01 -0.34 -0.04 0.88 0.31 2bz8A1 THR 27 H 0.04 0.63 0.41 -0.55 8.28 8.80 2bz8A1 THR 27 HA 0.03 0.27 1.20 -0.75 4.39 5.14 2bz8A1 THR 27 HB 0.02 -0.01 -0.15 -0.04 4.32 4.13 2bz8A1 THR 27 HG23 0.02 0.05 -0.09 -0.04 1.22 1.17 2bz8A1 ASN 28 H 0.01 0.25 0.18 -0.55 8.53 8.42 2bz8A1 ASN 28 HA 0.00 0.06 0.34 -0.75 4.76 4.41 2bz8A1 ASN 28 HB2 0.04 0.16 -0.04 -0.04 2.88 3.01 2bz8A1 ASN 28 HB3 0.02 -0.02 0.16 -0.04 2.79 2.91 2bz8A1 ASN 28 HD21 0.02 -0.02 -0.07 -0.04 7.03 6.91 2bz8A1 ASN 28 HD22 0.02 0.02 -0.11 -0.04 7.74 7.64 2bz8A1 ILE 29 H 0.02 0.39 -0.22 -0.55 8.25 7.89 2bz8A1 ILE 29 HA 0.10 0.35 0.65 -0.75 4.18 4.52 2bz8A1 ILE 29 HB -0.09 0.01 -0.13 -0.04 1.89 1.64 2bz8A1 ILE 29 HG12 0.32 -0.10 -0.27 -0.04 1.49 1.40 2bz8A1 ILE 29 HG13 0.09 -0.03 -0.33 -0.04 1.21 0.91 2bz8A1 ILE 29 HG23 0.00 -0.05 -0.39 -0.04 0.93 0.45 2bz8A1 ILE 29 HD13 0.18 -0.02 -0.36 -0.04 0.88 0.63 2bz8A1 ARG 30 H -0.02 0.67 0.40 -0.55 8.46 8.97 2bz8A1 ARG 30 HA -0.15 0.10 0.92 -0.75 4.34 4.46 2bz8A1 ARG 30 HB2 -0.05 -0.02 0.11 -0.04 1.90 1.90 2bz8A1 ARG 30 HB3 -0.03 0.07 0.01 -0.04 1.80 1.80 2bz8A1 ARG 30 HG2 0.01 0.06 0.25 -0.04 1.67 1.95 2bz8A1 ARG 30 HG3 -0.01 -0.02 0.06 -0.04 1.67 1.66 2bz8A1 ARG 30 HD2 0.01 0.06 0.02 -0.04 3.22 3.27 2bz8A1 ARG 30 HD3 0.01 -0.06 0.02 -0.04 3.22 3.15 2bz8A1 LYS 31 H -0.30 0.13 0.08 -0.55 8.42 7.78 2bz8A1 LYS 31 HA -0.51 0.08 0.57 -0.75 4.32 3.72 2bz8A1 LYS 31 HB2 -0.22 0.01 0.03 -0.04 1.87 1.66 2bz8A1 LYS 31 HB3 -0.07 -0.08 0.04 -0.04 1.79 1.64 2bz8A1 LYS 31 HG2 -2.51 -0.01 -0.11 -0.04 1.46 -1.21 2bz8A1 LYS 31 HG3 -0.77 0.07 -0.06 -0.04 1.46 0.65 2bz8A1 LYS 31 HD2 -0.25 0.00 -0.03 -0.04 1.69 1.37 2bz8A1 LYS 31 HD3 -0.17 -0.05 -0.05 -0.04 1.68 1.37 2bz8A1 LYS 31 HE2 -1.16 -0.01 -0.09 -0.04 2.99 1.68 2bz8A1 LYS 31 HE3 -0.50 0.07 -0.06 -0.04 2.99 2.45 2bz8A1 GLU 32 H 0.42 0.16 0.08 -0.55 8.60 8.72 2bz8A1 GLU 32 HA 0.09 -0.02 0.49 -0.75 4.29 4.10 2bz8A1 GLU 32 HB2 0.08 0.20 -0.09 -0.04 2.09 2.23 2bz8A1 GLU 32 HB3 0.16 0.08 0.04 -0.04 1.99 2.23 2bz8A1 GLU 32 HG2 0.06 -0.01 -0.03 -0.04 2.34 2.32 2bz8A1 GLU 32 HG3 0.07 0.02 -0.04 -0.04 2.34 2.35 2bz8A1 ASP 33 H 0.10 0.11 0.13 -0.55 8.40 8.19 2bz8A1 ASP 33 HA 0.11 -0.03 0.39 -0.75 4.63 4.34 2bz8A1 ASP 33 HB2 0.06 0.03 0.10 -0.04 2.71 2.85 2bz8A1 ASP 33 HB3 0.05 0.01 0.05 -0.04 2.70 2.77 2bz8A1 GLY 34 H 0.04 0.09 0.18 -0.55 8.43 8.19 2bz8A1 GLY 34 HA2 0.05 0.02 0.37 -0.51 4.01 3.94 2bz8A1 GLY 34 HA3 0.10 0.30 0.97 -0.51 4.01 4.86 2bz8A1 GLY 35 H -0.04 0.14 0.03 -0.55 8.43 8.02 2bz8A1 GLY 35 HA2 -0.32 -0.05 0.32 -0.51 4.01 3.45 2bz8A1 GLY 35 HA3 -0.22 0.24 0.88 -0.51 4.01 4.40 2bz8A1 TRP 36 H 0.05 0.30 0.01 -0.55 7.97 7.78 2bz8A1 TRP 36 HA -0.33 0.18 0.95 -0.75 4.62 4.66 2bz8A1 TRP 36 HB2 -0.10 0.02 -0.07 -0.04 3.23 3.05 2bz8A1 TRP 36 HB3 -0.15 0.03 -0.10 -0.04 3.23 2.97 2bz8A1 TRP 36 HD1 -0.11 0.03 -0.46 -0.04 7.22 6.64 2bz8A1 TRP 36 HE1 -0.11 0.01 -0.09 -0.04 10.20 9.96 2bz8A1 TRP 36 HE3 -0.12 -0.01 -0.45 -0.04 7.59 6.97 2bz8A1 TRP 36 HZ2 -0.13 -0.00 -0.05 -0.04 7.44 7.22 2bz8A1 TRP 36 HZ3 0.08 0.08 -0.12 -0.04 7.13 7.13 2bz8A1 TRP 36 HH2 -0.07 -0.02 -0.04 -0.04 7.19 7.01 2bz8A1 TRP 37 H -0.50 0.74 0.35 -0.55 7.97 8.01 2bz8A1 TRP 37 HA -0.16 0.25 0.93 -0.75 4.62 4.89 2bz8A1 TRP 37 HB2 -0.77 -0.02 -0.09 -0.04 3.23 2.31 2bz8A1 TRP 37 HB3 -0.20 0.07 -0.15 -0.04 3.23 2.91 2bz8A1 TRP 37 HD1 -0.06 0.30 0.10 -0.04 7.22 7.51 2bz8A1 TRP 37 HE1 -0.01 -0.08 -0.07 -0.04 10.20 10.00 2bz8A1 TRP 37 HE3 0.31 0.02 -0.22 -0.04 7.59 7.65 2bz8A1 TRP 37 HZ2 0.02 -0.02 -0.08 -0.04 7.44 7.32 2bz8A1 TRP 37 HZ3 0.11 0.02 -0.18 -0.04 7.13 7.03 2bz8A1 TRP 37 HH2 0.04 0.02 -0.07 -0.04 7.19 7.14 2bz8A1 GLU 38 H 0.06 0.52 0.23 -0.55 8.60 8.87 2bz8A1 GLU 38 HA 0.08 0.34 1.00 -0.75 4.29 4.96 2bz8A1 GLU 38 HB2 0.06 -0.05 -0.01 -0.04 2.09 2.05 2bz8A1 GLU 38 HB3 0.05 0.04 0.24 -0.04 1.99 2.27 2bz8A1 GLU 38 HG2 0.08 0.06 -0.20 -0.04 2.34 2.25 2bz8A1 GLU 38 HG3 0.09 -0.00 -0.03 -0.04 2.34 2.36 2bz8A1 GLY 39 H 0.41 0.44 0.26 -0.55 8.43 8.98 2bz8A1 GLY 39 HA2 0.19 0.32 0.52 -0.51 4.01 4.53 2bz8A1 GLY 39 HA3 0.43 -0.08 0.16 -0.51 4.01 4.01 2bz8A1 GLN 40 H 0.11 0.35 0.28 -0.55 8.47 8.66 2bz8A1 GLN 40 HA 0.09 0.23 1.11 -0.75 4.36 5.04 2bz8A1 GLN 40 HB2 0.07 -0.02 -0.24 -0.04 2.15 1.92 2bz8A1 GLN 40 HB3 0.05 -0.01 -0.03 -0.04 2.02 2.00 2bz8A1 GLN 40 HG2 0.03 -0.06 -0.44 -0.04 2.40 1.89 2bz8A1 GLN 40 HG3 0.05 0.29 -0.30 -0.04 2.39 2.39 2bz8A1 GLN 40 HE21 0.03 -0.07 -0.14 -0.04 6.97 6.75 2bz8A1 GLN 40 HE22 0.03 -0.04 -0.63 -0.04 7.69 7.02 2bz8A1 ILE 41 H 0.05 0.81 0.30 -0.55 8.25 8.85 2bz8A1 ILE 41 HA 0.01 0.23 0.90 -0.75 4.18 4.57 2bz8A1 ILE 41 HB 0.02 -0.01 0.06 -0.04 1.89 1.93 2bz8A1 ILE 41 HG12 -0.03 0.12 -0.20 -0.04 1.49 1.34 2bz8A1 ILE 41 HG13 -0.00 -0.09 -0.42 -0.04 1.21 0.65 2bz8A1 ILE 41 HG23 0.00 -0.01 0.02 -0.04 0.93 0.90 2bz8A1 ILE 41 HD13 -0.03 0.00 -0.12 -0.04 0.88 0.70 2bz8A1 ASN 42 H 0.01 0.15 0.16 -0.55 8.53 8.30 2bz8A1 ASN 42 HA 0.01 0.04 0.37 -0.75 4.76 4.43 2bz8A1 ASN 42 HB2 0.02 0.11 0.18 -0.04 2.88 3.15 2bz8A1 ASN 42 HB3 0.01 -0.04 0.26 -0.04 2.79 2.98 2bz8A1 ASN 42 HD21 0.01 0.02 -0.02 -0.04 7.03 6.99 2bz8A1 ASN 42 HD22 0.02 0.05 -0.09 -0.04 7.74 7.67 2bz8A1 GLY 43 H 0.02 0.08 0.27 -0.55 8.43 8.25 2bz8A1 GLY 43 HA2 0.02 0.20 0.79 -0.51 4.01 4.51 2bz8A1 GLY 43 HA3 0.02 -0.03 0.35 -0.51 4.01 3.84 2bz8A1 ARG 44 H 0.03 0.36 0.19 -0.55 8.46 8.49 2bz8A1 ARG 44 HA 0.04 0.14 0.94 -0.75 4.34 4.70 2bz8A1 ARG 44 HB2 0.03 -0.10 0.16 -0.04 1.90 1.95 2bz8A1 ARG 44 HB3 0.05 -0.00 0.03 -0.04 1.80 1.84 2bz8A1 ARG 44 HG2 0.05 0.11 0.11 -0.04 1.67 1.90 2bz8A1 ARG 44 HG3 0.03 -0.01 0.07 -0.04 1.67 1.71 2bz8A1 ARG 44 HD2 0.03 -0.06 0.04 -0.04 3.22 3.19 2bz8A1 ARG 44 HD3 0.04 -0.02 0.05 -0.04 3.22 3.24 2bz8A1 ARG 45 H 0.06 0.23 0.26 -0.55 8.46 8.45 2bz8A1 ARG 45 HA 0.11 0.29 1.01 -0.75 4.34 5.00 2bz8A1 ARG 45 HB2 0.06 0.00 -0.13 -0.04 1.90 1.79 2bz8A1 ARG 45 HB3 0.06 -0.06 0.02 -0.04 1.80 1.79 2bz8A1 ARG 45 HG2 0.09 -0.05 -0.08 -0.04 1.67 1.59 2bz8A1 ARG 45 HG3 0.11 0.31 0.03 -0.04 1.67 2.08 2bz8A1 ARG 45 HD2 0.05 -0.01 -0.10 -0.04 3.22 3.12 2bz8A1 ARG 45 HD3 0.05 -0.06 -0.07 -0.04 3.22 3.09 2bz8A1 GLY 46 H 0.18 0.50 0.31 -0.55 8.43 8.88 2bz8A1 GLY 46 HA2 0.11 0.11 0.28 -0.51 4.01 4.00 2bz8A1 GLY 46 HA3 0.16 0.06 0.11 -0.51 4.01 3.82 2bz8A1 LEU 47 H 0.17 0.41 0.43 -0.55 8.37 8.83 2bz8A1 LEU 47 HA 0.11 0.39 1.04 -0.75 4.35 5.14 2bz8A1 LEU 47 HB2 0.09 -0.01 0.14 -0.04 1.64 1.82 2bz8A1 LEU 47 HB3 0.27 -0.03 -0.06 -0.04 1.64 1.78 2bz8A1 LEU 47 HG 0.05 0.00 -0.07 -0.04 1.64 1.58 2bz8A1 LEU 47 HD13 -0.09 -0.02 -0.08 -0.04 0.93 0.70 2bz8A1 LEU 47 HD23 0.08 0.03 -0.32 -0.04 0.89 0.63 2bz8A1 PHE 48 H -0.35 0.72 0.40 -0.55 8.34 8.56 2bz8A1 PHE 48 HA 0.24 0.15 0.76 -0.75 4.62 5.01 2bz8A1 PHE 48 HB2 0.04 0.03 -0.03 -0.04 3.15 3.16 2bz8A1 PHE 48 HB3 0.19 0.10 -0.23 -0.04 3.06 3.08 2bz8A1 PHE 48 HD2 0.05 0.11 -0.49 -0.04 7.28 6.91 2bz8A1 PHE 48 HE2 0.21 -0.03 -0.33 -0.04 7.38 7.19 2bz8A1 PHE 48 HZ 0.38 0.02 -0.35 -0.04 7.32 7.33 2bz8A1 PRO 49 HA -1.28 0.43 0.80 -0.51 4.44 3.88 2bz8A1 PRO 49 HB2 -1.06 -0.08 0.04 -0.04 2.28 1.14 2bz8A1 PRO 49 HB3 -1.78 0.09 0.14 -0.04 2.02 0.42 2bz8A1 PRO 49 HG2 -1.55 -0.00 0.10 -0.04 2.03 0.53 2bz8A1 PRO 49 HG3 -2.25 0.06 0.06 -0.04 2.03 -0.14 2bz8A1 PRO 49 HD2 -0.57 0.13 0.19 -0.04 3.68 3.39 2bz8A1 PRO 49 HD3 -1.58 0.13 0.11 -0.04 3.65 2.27 2bz8A1 ASP 50 H -0.77 0.26 -0.04 -0.55 8.40 7.31 2bz8A1 ASP 50 HA -0.29 0.12 0.26 -0.75 4.63 3.97 2bz8A1 ASP 50 HB2 -2.95 0.05 -0.04 -0.04 2.71 -0.27 2bz8A1 ASP 50 HB3 -2.29 0.02 -0.12 -0.04 2.70 0.27 2bz8A1 ASN 51 H -0.34 0.12 -0.22 -0.55 8.53 7.55 2bz8A1 ASN 51 HA -0.12 0.16 0.48 -0.75 4.76 4.52 2bz8A1 ASN 51 HB2 -0.08 0.03 0.11 -0.04 2.88 2.90 2bz8A1 ASN 51 HB3 -0.16 -0.04 0.07 -0.04 2.79 2.62 2bz8A1 ASN 51 HD21 0.05 0.01 -0.05 -0.04 7.03 7.00 2bz8A1 ASN 51 HD22 -0.07 0.00 -0.03 -0.04 7.74 7.60 2bz8A1 PHE 52 H 0.11 0.31 -0.71 -0.55 8.34 7.50 2bz8A1 PHE 52 HA 0.09 0.13 0.72 -0.75 4.62 4.80 2bz8A1 PHE 52 HB2 -0.09 0.39 0.05 -0.04 3.15 3.46 2bz8A1 PHE 52 HB3 0.04 -0.01 0.05 -0.04 3.06 3.10 2bz8A1 PHE 52 HD2 -0.10 -0.06 -0.38 -0.04 7.28 6.70 2bz8A1 PHE 52 HE2 -0.12 0.05 -0.04 -0.04 7.38 7.23 2bz8A1 PHE 52 HZ -0.17 -0.01 -0.02 -0.04 7.32 7.08 2bz8A1 VAL 53 H 0.08 0.51 -0.21 -0.55 8.24 8.07 2bz8A1 VAL 53 HA 0.07 -0.04 0.90 -0.75 4.13 4.30 2bz8A1 VAL 53 HB 0.07 0.03 -0.29 -0.04 2.12 1.89 2bz8A1 VAL 53 HG13 -0.05 -0.04 -0.38 -0.04 0.97 0.45 2bz8A1 VAL 53 HG23 0.29 -0.01 -0.29 -0.04 0.95 0.90 2bz8A1 ARG 54 H 0.06 0.66 0.24 -0.55 8.46 8.86 2bz8A1 ARG 54 HA 0.10 0.15 0.89 -0.75 4.34 4.74 2bz8A1 ARG 54 HB2 0.03 0.00 0.10 -0.04 1.90 1.99 2bz8A1 ARG 54 HB3 0.05 0.05 -0.02 -0.04 1.80 1.84 2bz8A1 ARG 54 HG2 0.02 -0.06 -0.21 -0.04 1.67 1.37 2bz8A1 ARG 54 HG3 0.00 -0.00 -0.05 -0.04 1.67 1.58 2bz8A1 ARG 54 HD2 0.04 -0.00 -0.01 -0.04 3.22 3.21 2bz8A1 ARG 54 HD3 0.05 0.12 -0.09 -0.04 3.22 3.27 2bz8A1 GLU 55 H 0.18 0.16 0.11 -0.55 8.60 8.50 2bz8A1 GLU 55 HA 0.15 0.10 0.70 -0.75 4.29 4.50 2bz8A1 GLU 55 HB2 0.32 -0.05 0.04 -0.04 2.09 2.36 2bz8A1 GLU 55 HB3 0.17 -0.05 0.14 -0.04 1.99 2.20 2bz8A1 GLU 55 HG2 0.05 0.11 -0.25 -0.04 2.34 2.21 2bz8A1 GLU 55 HG3 0.03 0.16 0.04 -0.04 2.34 2.53 2bz8A1 ILE 56 H 0.06 0.29 0.32 -0.55 8.25 8.36 2bz8A1 ILE 56 HA 0.03 -0.02 0.40 -0.75 4.18 3.84 2bz8A1 ILE 56 HB 0.02 0.01 -0.00 -0.04 1.89 1.88 2bz8A1 ILE 56 HG12 0.02 -0.00 -0.04 -0.04 1.49 1.42 2bz8A1 ILE 56 HG13 0.03 -0.07 0.02 -0.04 1.21 1.15 2bz8A1 ILE 56 HG23 0.01 0.01 -0.12 -0.04 0.93 0.79 2bz8A1 ILE 56 HD13 0.01 0.00 -0.13 -0.04 0.88 0.72 2bz8A1 LYS 57 H 0.02 0.03 0.08 -0.55 8.42 8.00 2bz8A1 LYS 57 HA 0.01 0.06 0.54 -0.75 4.32 4.17 2bz8A1 LYS 57 HB2 0.02 -0.06 0.03 -0.04 1.87 1.82 2bz8A1 LYS 57 HB3 0.01 -0.02 0.10 -0.04 1.79 1.84 2bz8A1 LYS 57 HG2 0.01 0.04 0.04 -0.04 1.46 1.51 2bz8A1 LYS 57 HG3 0.01 -0.03 0.05 -0.04 1.46 1.44 2bz8A1 LYS 57 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 2bz8A1 LYS 57 HD3 0.01 -0.05 0.02 -0.04 1.68 1.62 2bz8A1 LYS 57 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 2bz8A1 LYS 57 HE3 0.02 0.04 -0.00 -0.04 2.99 3.01