============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 4 1.000 -3.962 8.558 -0.847 -99.200 -91.000 TYR 8 0.840 0.768 2.169 -12.954 -99.200 -91.000 TYR 10 0.840 6.327 -2.513 -10.395 -99.200 -91.000 PHE 20 1.000 -2.455 -3.121 -2.259 -99.200 -91.000 HIS 21 0.900 -3.378 -9.187 -7.752 -99.200 -91.000 PHE 26 1.000 -1.880 0.908 0.531 -99.200 -91.000 TRP 36 1.040 10.783 2.576 3.572 -99.200 -91.000 TRP6 36 1.020 10.482 1.726 1.404 -99.200 -91.000 TRP 37 1.040 1.130 5.563 4.447 -99.200 -91.000 TRP6 37 1.020 2.048 7.384 5.609 -99.200 -91.000 TYR 49 0.840 8.665 -1.967 5.888 -99.200 -91.000 TYR 54 0.840 4.583 3.437 -6.969 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zbjA9 VAL 1 HA -0.02 -0.02 0.17 -0.75 4.13 3.51 1zbjA9 VAL 1 HB -0.06 -0.01 -0.08 -0.04 2.12 1.93 1zbjA9 VAL 1 HG13 -0.02 -0.00 0.02 -0.04 0.97 0.93 1zbjA9 VAL 1 HG23 -0.14 -0.02 0.04 -0.04 0.95 0.78 1zbjA9 THR 2 H -0.26 0.14 0.04 -0.55 8.28 7.64 1zbjA9 THR 2 HA -0.03 0.20 0.97 -0.75 4.39 4.78 1zbjA9 THR 2 HB -0.05 -0.02 0.09 -0.04 4.32 4.31 1zbjA9 THR 2 HG23 -0.04 0.01 -0.16 -0.04 1.22 0.99 1zbjA9 LEU 3 H -0.17 0.09 0.22 -0.55 8.37 7.97 1zbjA9 LEU 3 HA 0.03 0.32 1.02 -0.75 4.35 4.98 1zbjA9 LEU 3 HB2 0.05 -0.01 0.05 -0.04 1.64 1.68 1zbjA9 LEU 3 HB3 0.04 0.04 0.07 -0.04 1.64 1.75 1zbjA9 LEU 3 HG -0.06 -0.09 0.13 -0.04 1.64 1.59 1zbjA9 LEU 3 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 1zbjA9 LEU 3 HD23 0.00 0.02 -0.05 -0.04 0.89 0.82 1zbjA9 PHE 4 H 0.23 0.26 0.27 -0.55 8.34 8.54 1zbjA9 PHE 4 HA 0.04 0.17 0.70 -0.75 4.62 4.77 1zbjA9 PHE 4 HB2 0.09 0.04 -0.12 -0.04 3.15 3.12 1zbjA9 PHE 4 HB3 -0.06 -0.05 -0.18 -0.04 3.06 2.73 1zbjA9 PHE 4 HD2 -0.03 -0.01 -0.08 -0.04 7.28 7.12 1zbjA9 PHE 4 HE2 -0.12 -0.03 -0.23 -0.04 7.38 6.95 1zbjA9 PHE 4 HZ -0.11 -0.01 -0.10 -0.04 7.32 7.06 1zbjA9 VAL 5 H 0.27 0.33 0.17 -0.55 8.24 8.46 1zbjA9 VAL 5 HA 0.25 0.13 0.95 -0.75 4.13 4.70 1zbjA9 VAL 5 HB 0.12 0.03 -0.02 -0.04 2.12 2.21 1zbjA9 VAL 5 HG13 0.13 0.04 -0.09 -0.04 0.97 1.01 1zbjA9 VAL 5 HG23 0.11 0.01 0.04 -0.04 0.95 1.08 1zbjA9 ALA 6 H 0.28 0.13 0.05 -0.55 8.40 8.31 1zbjA9 ALA 6 HA 0.10 0.32 0.81 -0.75 4.34 4.82 1zbjA9 ALA 6 HB3 0.30 0.01 -0.06 -0.04 1.41 1.62 1zbjA9 LEU 7 H 0.11 0.36 0.15 -0.55 8.37 8.45 1zbjA9 LEU 7 HA -0.00 0.11 0.88 -0.75 4.35 4.59 1zbjA9 LEU 7 HB2 -0.08 0.06 0.10 -0.04 1.64 1.69 1zbjA9 LEU 7 HB3 -0.12 -0.01 0.18 -0.04 1.64 1.65 1zbjA9 LEU 7 HG 0.03 0.02 -0.45 -0.04 1.64 1.19 1zbjA9 LEU 7 HD13 0.04 0.07 -0.09 -0.04 0.93 0.90 1zbjA9 LEU 7 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.81 1zbjA9 TYR 8 H 0.19 0.15 -0.20 -0.55 8.29 7.88 1zbjA9 TYR 8 HA 0.02 0.10 0.71 -0.75 4.56 4.64 1zbjA9 TYR 8 HB2 0.02 -0.06 -0.02 -0.04 3.06 2.96 1zbjA9 TYR 8 HB3 -0.03 0.05 -0.01 -0.04 2.98 2.94 1zbjA9 TYR 8 HD2 -0.00 -0.01 0.02 -0.04 7.15 7.12 1zbjA9 TYR 8 HE2 -0.01 -0.02 0.02 -0.04 6.85 6.80 1zbjA9 ASP 9 H 0.15 0.13 0.13 -0.55 8.40 8.26 1zbjA9 ASP 9 HA 0.27 0.26 0.83 -0.75 4.63 5.24 1zbjA9 ASP 9 HB2 0.09 -0.02 -0.03 -0.04 2.71 2.71 1zbjA9 ASP 9 HB3 0.22 0.20 0.22 -0.04 2.70 3.29 1zbjA9 TYR 10 H 0.26 0.16 0.12 -0.55 8.29 8.28 1zbjA9 TYR 10 HA 0.06 0.07 0.56 -0.75 4.56 4.50 1zbjA9 TYR 10 HB2 0.06 -0.03 -0.28 -0.04 3.06 2.77 1zbjA9 TYR 10 HB3 0.07 0.01 0.04 -0.04 2.98 3.06 1zbjA9 TYR 10 HD2 -0.05 0.03 -0.16 -0.04 7.15 6.92 1zbjA9 TYR 10 HE2 -0.15 -0.01 -0.01 -0.04 6.85 6.64 1zbjA9 GLU 11 H 0.03 0.16 0.08 -0.55 8.60 8.34 1zbjA9 GLU 11 HA 0.11 0.05 0.61 -0.75 4.29 4.30 1zbjA9 GLU 11 HB2 0.04 -0.03 0.13 -0.04 2.09 2.20 1zbjA9 GLU 11 HB3 0.05 0.03 0.02 -0.04 1.99 2.05 1zbjA9 GLU 11 HG2 0.05 0.08 -0.04 -0.04 2.34 2.38 1zbjA9 GLU 11 HG3 0.08 -0.05 -0.02 -0.04 2.34 2.31 1zbjA9 ALA 12 H 0.10 0.20 0.12 -0.55 8.40 8.28 1zbjA9 ALA 12 HA 0.10 0.15 0.89 -0.75 4.34 4.72 1zbjA9 ALA 12 HB3 0.09 0.10 -0.02 -0.04 1.41 1.55 1zbjA9 ARG 13 H 0.05 0.15 0.05 -0.55 8.46 8.16 1zbjA9 ARG 13 HA 0.03 0.28 0.97 -0.75 4.34 4.86 1zbjA9 ARG 13 HB2 0.03 -0.01 -0.08 -0.04 1.90 1.80 1zbjA9 ARG 13 HB3 0.03 -0.01 0.17 -0.04 1.80 1.95 1zbjA9 ARG 13 HG2 0.02 0.01 0.11 -0.04 1.67 1.76 1zbjA9 ARG 13 HG3 0.02 0.05 0.07 -0.04 1.67 1.77 1zbjA9 ARG 13 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 1zbjA9 ARG 13 HD3 0.02 -0.01 0.02 -0.04 3.22 3.20 1zbjA9 THR 14 H 0.03 0.10 -0.19 -0.55 8.28 7.67 1zbjA9 THR 14 HA 0.01 0.27 0.89 -0.75 4.39 4.81 1zbjA9 THR 14 HB 0.01 -0.14 0.11 -0.04 4.32 4.26 1zbjA9 THR 14 HG23 0.00 0.05 0.10 -0.04 1.22 1.33 1zbjA9 GLU 15 H -0.01 0.12 0.11 -0.55 8.60 8.27 1zbjA9 GLU 15 HA -0.02 0.31 0.93 -0.75 4.29 4.75 1zbjA9 GLU 15 HB2 -0.02 -0.04 0.01 -0.04 2.09 2.01 1zbjA9 GLU 15 HB3 -0.03 0.01 0.17 -0.04 1.99 2.10 1zbjA9 GLU 15 HG2 -0.02 0.06 0.11 -0.04 2.34 2.45 1zbjA9 GLU 15 HG3 -0.01 0.02 -0.02 -0.04 2.34 2.29 1zbjA9 ASP 16 H -0.03 -0.03 -0.08 -0.55 8.40 7.71 1zbjA9 ASP 16 HA -0.12 0.27 1.06 -0.75 4.63 5.08 1zbjA9 ASP 16 HB2 -0.05 -0.11 0.11 -0.04 2.71 2.62 1zbjA9 ASP 16 HB3 -0.09 0.03 0.07 -0.04 2.70 2.67 1zbjA9 ASP 17 H -0.01 -0.04 0.12 -0.55 8.40 7.91 1zbjA9 ASP 17 HA 0.01 0.13 0.92 -0.75 4.63 4.94 1zbjA9 ASP 17 HB2 0.08 -0.03 0.21 -0.04 2.71 2.92 1zbjA9 ASP 17 HB3 0.04 0.34 0.21 -0.04 2.70 3.25 1zbjA9 LEU 18 H 0.09 0.13 0.04 -0.55 8.37 8.09 1zbjA9 LEU 18 HA 0.06 0.22 0.75 -0.75 4.35 4.63 1zbjA9 LEU 18 HB2 0.06 0.03 -0.16 -0.04 1.64 1.53 1zbjA9 LEU 18 HB3 0.09 0.01 0.11 -0.04 1.64 1.81 1zbjA9 LEU 18 HG 0.05 -0.00 0.17 -0.04 1.64 1.82 1zbjA9 LEU 18 HD13 0.03 0.03 0.03 -0.04 0.93 0.98 1zbjA9 LEU 18 HD23 0.05 0.03 0.09 -0.04 0.89 1.02 1zbjA9 SER 19 H 0.10 0.26 0.21 -0.55 8.46 8.49 1zbjA9 SER 19 HA 0.19 0.35 1.01 -0.75 4.49 5.28 1zbjA9 SER 19 HB2 0.11 -0.03 -0.05 -0.04 3.95 3.94 1zbjA9 SER 19 HB3 0.11 -0.12 0.14 -0.04 3.93 4.02 1zbjA9 PHE 20 H 0.33 0.20 0.19 -0.55 8.34 8.51 1zbjA9 PHE 20 HA 0.11 0.17 0.93 -0.75 4.62 5.07 1zbjA9 PHE 20 HB2 0.21 -0.01 -0.19 -0.04 3.15 3.11 1zbjA9 PHE 20 HB3 0.22 0.04 -0.01 -0.04 3.06 3.26 1zbjA9 PHE 20 HD2 0.19 0.00 -0.12 -0.04 7.28 7.30 1zbjA9 PHE 20 HE2 0.20 -0.09 -0.06 -0.04 7.38 7.39 1zbjA9 PHE 20 HZ 0.22 0.21 0.02 -0.04 7.32 7.73 1zbjA9 HIS 21 H -0.43 0.17 0.14 -0.55 8.41 7.75 1zbjA9 HIS 21 HA -0.06 0.11 0.92 -0.75 4.63 4.85 1zbjA9 HIS 21 HB2 -0.16 -0.05 0.10 -0.04 3.26 3.10 1zbjA9 HIS 21 HB3 -0.12 0.18 -0.01 -0.04 3.20 3.21 1zbjA9 HIS 21 HD2 0.01 0.05 -0.24 -0.04 6.97 6.75 1zbjA9 HIS 21 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.68 1zbjA9 LYS 22 H -0.06 0.08 0.06 -0.55 8.42 7.95 1zbjA9 LYS 22 HA 0.02 0.12 0.47 -0.75 4.32 4.18 1zbjA9 LYS 22 HB2 0.01 0.08 0.23 -0.04 1.87 2.15 1zbjA9 LYS 22 HB3 0.05 -0.08 -0.10 -0.04 1.79 1.61 1zbjA9 LYS 22 HG2 -0.06 -0.05 -0.03 -0.04 1.46 1.28 1zbjA9 LYS 22 HG3 -0.08 -0.02 -0.10 -0.04 1.46 1.22 1zbjA9 LYS 22 HD2 -0.04 0.04 0.02 -0.04 1.69 1.67 1zbjA9 LYS 22 HD3 -0.07 0.03 -0.04 -0.04 1.68 1.55 1zbjA9 LYS 22 HE2 -0.05 0.00 -0.14 -0.04 2.99 2.76 1zbjA9 LYS 22 HE3 -0.05 0.03 -0.03 -0.04 2.99 2.89 1zbjA9 GLY 23 H 0.03 0.27 0.18 -0.55 8.43 8.36 1zbjA9 GLY 23 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 1zbjA9 GLY 23 HA3 -0.01 0.08 0.48 -0.51 4.01 4.05 1zbjA9 GLU 24 H 0.02 -0.02 -0.47 -0.55 8.60 7.58 1zbjA9 GLU 24 HA 0.04 0.22 0.88 -0.75 4.29 4.67 1zbjA9 GLU 24 HB2 -0.16 0.25 0.07 -0.04 2.09 2.21 1zbjA9 GLU 24 HB3 0.06 -0.16 0.30 -0.04 1.99 2.14 1zbjA9 GLU 24 HG2 -0.00 -0.22 0.14 -0.04 2.34 2.21 1zbjA9 GLU 24 HG3 -0.01 0.12 -0.04 -0.04 2.34 2.37 1zbjA9 LYS 25 H 0.16 0.07 0.26 -0.55 8.42 8.35 1zbjA9 LYS 25 HA 0.23 0.28 0.92 -0.75 4.32 5.01 1zbjA9 LYS 25 HB2 0.14 0.02 0.10 -0.04 1.87 2.10 1zbjA9 LYS 25 HB3 0.11 0.09 -0.09 -0.04 1.79 1.86 1zbjA9 LYS 25 HG2 0.08 -0.03 0.04 -0.04 1.46 1.51 1zbjA9 LYS 25 HG3 0.11 -0.11 0.03 -0.04 1.46 1.45 1zbjA9 LYS 25 HD2 0.06 -0.05 -0.01 -0.04 1.69 1.64 1zbjA9 LYS 25 HD3 0.08 0.08 -0.07 -0.04 1.68 1.73 1zbjA9 LYS 25 HE2 0.06 0.03 -0.04 -0.04 2.99 3.01 1zbjA9 LYS 25 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 1zbjA9 PHE 26 H 0.31 0.25 0.22 -0.55 8.34 8.57 1zbjA9 PHE 26 HA 0.18 0.06 0.85 -0.75 4.62 4.96 1zbjA9 PHE 26 HB2 0.22 0.08 -0.11 -0.04 3.15 3.30 1zbjA9 PHE 26 HB3 0.23 -0.02 0.07 -0.04 3.06 3.31 1zbjA9 PHE 26 HD2 0.15 -0.00 -0.21 -0.04 7.28 7.18 1zbjA9 PHE 26 HE2 -0.63 0.11 -0.06 -0.04 7.38 6.76 1zbjA9 PHE 26 HZ -0.20 0.00 -0.17 -0.04 7.32 6.91 1zbjA9 GLN 27 H -0.03 0.24 0.13 -0.55 8.47 8.26 1zbjA9 GLN 27 HA 0.15 0.20 0.94 -0.75 4.36 4.89 1zbjA9 GLN 27 HB2 0.00 0.16 0.15 -0.04 2.15 2.43 1zbjA9 GLN 27 HB3 0.04 0.09 -0.01 -0.04 2.02 2.10 1zbjA9 GLN 27 HG2 0.08 0.02 -0.05 -0.04 2.40 2.40 1zbjA9 GLN 27 HG3 0.05 -0.08 -0.05 -0.04 2.39 2.27 1zbjA9 GLN 27 HE21 0.04 0.07 0.02 -0.04 6.97 7.06 1zbjA9 GLN 27 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 1zbjA9 ILE 28 H 0.17 0.23 0.17 -0.55 8.25 8.27 1zbjA9 ILE 28 HA 0.26 0.02 0.57 -0.75 4.18 4.28 1zbjA9 ILE 28 HB 0.20 0.04 0.07 -0.04 1.89 2.16 1zbjA9 ILE 28 HG12 0.72 -0.04 -0.11 -0.04 1.49 2.01 1zbjA9 ILE 28 HG13 0.34 -0.02 -0.01 -0.04 1.21 1.47 1zbjA9 ILE 28 HG23 0.39 -0.02 -0.12 -0.04 0.93 1.14 1zbjA9 ILE 28 HD13 0.21 0.06 -0.15 -0.04 0.88 0.97 1zbjA9 LEU 29 H -0.22 0.03 0.15 -0.55 8.37 7.78 1zbjA9 LEU 29 HA -0.08 0.25 0.93 -0.75 4.35 4.69 1zbjA9 LEU 29 HB2 -0.12 0.03 -0.06 -0.04 1.64 1.44 1zbjA9 LEU 29 HB3 -0.18 -0.13 0.12 -0.04 1.64 1.41 1zbjA9 LEU 29 HG -0.06 0.07 -0.01 -0.04 1.64 1.60 1zbjA9 LEU 29 HD13 -0.07 -0.01 -0.07 -0.04 0.93 0.73 1zbjA9 LEU 29 HD23 -0.09 -0.01 -0.09 -0.04 0.89 0.67 1zbjA9 ASN 30 H -0.41 -0.03 0.20 -0.55 8.53 7.75 1zbjA9 ASN 30 HA -0.23 0.24 0.73 -0.75 4.76 4.74 1zbjA9 ASN 30 HB2 -0.33 -0.07 0.13 -0.04 2.88 2.56 1zbjA9 ASN 30 HB3 -0.39 0.01 -0.06 -0.04 2.79 2.31 1zbjA9 ASN 30 HD21 -0.15 -0.04 -0.19 -0.04 7.03 6.60 1zbjA9 ASN 30 HD22 -0.10 0.04 -0.04 -0.04 7.74 7.60 1zbjA9 SER 31 H -0.22 0.22 0.04 -0.55 8.46 7.96 1zbjA9 SER 31 HA -0.61 0.01 0.54 -0.75 4.49 3.68 1zbjA9 SER 31 HB2 0.04 0.10 -0.10 -0.04 3.95 3.95 1zbjA9 SER 31 HB3 -0.03 0.02 -0.10 -0.04 3.93 3.77 1zbjA9 SER 32 H 0.08 0.03 -0.01 -0.55 8.46 8.01 1zbjA9 SER 32 HA 0.04 0.29 1.04 -0.75 4.49 5.10 1zbjA9 SER 32 HB2 0.07 -0.17 0.15 -0.04 3.95 3.96 1zbjA9 SER 32 HB3 0.05 0.06 0.02 -0.04 3.93 4.02 1zbjA9 GLU 33 H 0.16 -0.05 0.06 -0.55 8.60 8.22 1zbjA9 GLU 33 HA 0.09 0.31 0.97 -0.75 4.29 4.91 1zbjA9 GLU 33 HB2 0.06 -0.05 -0.02 -0.04 2.09 2.04 1zbjA9 GLU 33 HB3 0.04 -0.05 0.10 -0.04 1.99 2.04 1zbjA9 GLU 33 HG2 0.04 0.10 0.08 -0.04 2.34 2.52 1zbjA9 GLU 33 HG3 0.03 -0.01 -0.03 -0.04 2.34 2.29 1zbjA9 GLY 34 H 0.09 0.06 -0.02 -0.55 8.43 8.01 1zbjA9 GLY 34 HA2 0.06 0.03 0.32 -0.51 4.01 3.92 1zbjA9 GLY 34 HA3 -0.05 0.17 0.44 -0.51 4.01 4.07 1zbjA9 ASP 35 H 0.17 0.14 -0.11 -0.55 8.40 8.05 1zbjA9 ASP 35 HA -0.27 0.17 0.54 -0.75 4.63 4.32 1zbjA9 ASP 35 HB2 -0.07 -0.10 -0.23 -0.04 2.71 2.26 1zbjA9 ASP 35 HB3 -0.29 -0.09 0.13 -0.04 2.70 2.42 1zbjA9 TRP 36 H 0.15 0.12 0.12 -0.55 7.97 7.82 1zbjA9 TRP 36 HA 0.09 0.20 0.78 -0.75 4.62 4.94 1zbjA9 TRP 36 HB2 0.08 -0.04 0.12 -0.04 3.23 3.34 1zbjA9 TRP 36 HB3 -0.04 0.07 -0.02 -0.04 3.23 3.20 1zbjA9 TRP 36 HD1 0.13 -0.01 -0.01 -0.04 7.22 7.29 1zbjA9 TRP 36 HE1 0.07 0.02 -0.04 -0.04 10.20 10.21 1zbjA9 TRP 36 HE3 0.10 0.07 -0.13 -0.04 7.59 7.58 1zbjA9 TRP 36 HZ2 0.04 0.01 -0.06 -0.04 7.44 7.39 1zbjA9 TRP 36 HZ3 0.07 -0.04 -0.26 -0.04 7.13 6.87 1zbjA9 TRP 36 HH2 0.05 0.01 -0.07 -0.04 7.19 7.13 1zbjA9 TRP 37 H 0.45 0.43 0.29 -0.55 7.97 8.59 1zbjA9 TRP 37 HA 0.04 0.12 0.96 -0.75 4.62 4.99 1zbjA9 TRP 37 HB2 0.00 -0.11 -0.00 -0.04 3.23 3.08 1zbjA9 TRP 37 HB3 0.08 0.12 0.01 -0.04 3.23 3.40 1zbjA9 TRP 37 HD1 0.23 0.11 -0.03 -0.04 7.22 7.49 1zbjA9 TRP 37 HE1 0.14 0.01 -0.03 -0.04 10.20 10.27 1zbjA9 TRP 37 HE3 0.01 -0.13 -0.31 -0.04 7.59 7.11 1zbjA9 TRP 37 HZ2 0.06 0.04 -0.03 -0.04 7.44 7.47 1zbjA9 TRP 37 HZ3 0.00 -0.20 -0.19 -0.04 7.13 6.70 1zbjA9 TRP 37 HH2 0.02 0.02 -0.06 -0.04 7.19 7.13 1zbjA9 GLU 38 H -0.45 0.05 0.21 -0.55 8.60 7.86 1zbjA9 GLU 38 HA -0.17 0.21 0.66 -0.75 4.29 4.24 1zbjA9 GLU 38 HB2 -0.28 -0.06 0.16 -0.04 2.09 1.87 1zbjA9 GLU 38 HB3 -0.21 -0.03 0.10 -0.04 1.99 1.80 1zbjA9 GLU 38 HG2 -0.14 0.06 -0.02 -0.04 2.34 2.21 1zbjA9 GLU 38 HG3 -0.15 -0.20 0.21 -0.04 2.34 2.16 1zbjA9 ALA 39 H -0.13 0.17 0.22 -0.55 8.40 8.10 1zbjA9 ALA 39 HA -0.68 0.17 0.90 -0.75 4.34 3.98 1zbjA9 ALA 39 HB3 -0.27 0.03 0.03 -0.04 1.41 1.16 1zbjA9 ARG 40 H -0.39 0.23 0.09 -0.55 8.46 7.84 1zbjA9 ARG 40 HA -0.09 0.28 1.04 -0.75 4.34 4.82 1zbjA9 ARG 40 HB2 -0.09 -0.06 -0.14 -0.04 1.90 1.57 1zbjA9 ARG 40 HB3 -0.07 -0.01 0.12 -0.04 1.80 1.80 1zbjA9 ARG 40 HG2 -0.03 0.10 -0.12 -0.04 1.67 1.58 1zbjA9 ARG 40 HG3 -0.05 0.02 0.01 -0.04 1.67 1.61 1zbjA9 ARG 40 HD2 -0.04 -0.02 -0.06 -0.04 3.22 3.05 1zbjA9 ARG 40 HD3 -0.03 -0.01 -0.08 -0.04 3.22 3.06 1zbjA9 SER 41 H -0.01 0.19 0.17 -0.55 8.46 8.26 1zbjA9 SER 41 HA 0.03 0.19 0.71 -0.75 4.49 4.67 1zbjA9 SER 41 HB2 0.12 0.06 0.25 -0.04 3.95 4.34 1zbjA9 SER 41 HB3 0.15 0.08 0.22 -0.04 3.93 4.33 1zbjA9 LEU 42 H 0.04 0.07 0.18 -0.55 8.37 8.12 1zbjA9 LEU 42 HA 0.01 0.29 0.77 -0.75 4.35 4.67 1zbjA9 LEU 42 HB2 0.03 -0.03 0.01 -0.04 1.64 1.61 1zbjA9 LEU 42 HB3 0.03 0.02 -0.02 -0.04 1.64 1.63 1zbjA9 LEU 42 HG 0.01 0.05 0.08 -0.04 1.64 1.74 1zbjA9 LEU 42 HD13 0.01 0.01 -0.09 -0.04 0.93 0.83 1zbjA9 LEU 42 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 1zbjA9 THR 43 H 0.03 -0.15 0.04 -0.55 8.28 7.65 1zbjA9 THR 43 HA 0.01 0.19 0.57 -0.75 4.39 4.41 1zbjA9 THR 43 HB 0.01 -0.16 0.19 -0.04 4.32 4.33 1zbjA9 THR 43 HG23 0.00 0.03 -0.05 -0.04 1.22 1.17 1zbjA9 THR 44 H 0.01 -0.14 -0.02 -0.55 8.28 7.58 1zbjA9 THR 44 HA 0.00 0.29 0.87 -0.75 4.39 4.81 1zbjA9 THR 44 HB 0.00 -0.01 -0.00 -0.04 4.32 4.27 1zbjA9 THR 44 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.17 1zbjA9 GLY 45 H 0.02 -0.13 0.08 -0.55 8.43 7.85 1zbjA9 GLY 45 HA2 0.01 0.13 0.30 -0.51 4.01 3.94 1zbjA9 GLY 45 HA3 0.01 0.27 0.87 -0.51 4.01 4.65 1zbjA9 GLU 46 H 0.05 -0.05 0.25 -0.55 8.60 8.30 1zbjA9 GLU 46 HA 0.03 0.30 1.05 -0.75 4.29 4.91 1zbjA9 GLU 46 HB2 0.16 -0.01 0.02 -0.04 2.09 2.23 1zbjA9 GLU 46 HB3 0.07 0.09 0.13 -0.04 1.99 2.24 1zbjA9 GLU 46 HG2 0.04 -0.37 0.00 -0.04 2.34 1.97 1zbjA9 GLU 46 HG3 0.04 0.02 0.05 -0.04 2.34 2.41 1zbjA9 THR 47 H 0.03 0.28 0.25 -0.55 8.28 8.29 1zbjA9 THR 47 HA -0.03 0.15 0.82 -0.75 4.39 4.57 1zbjA9 THR 47 HB -0.03 0.15 -0.07 -0.04 4.32 4.33 1zbjA9 THR 47 HG23 0.00 -0.00 -0.01 -0.04 1.22 1.17 1zbjA9 GLY 48 H -0.02 0.28 0.27 -0.55 8.43 8.41 1zbjA9 GLY 48 HA2 0.10 0.14 0.41 -0.51 4.01 4.15 1zbjA9 GLY 48 HA3 0.08 0.00 0.32 -0.51 4.01 3.89 1zbjA9 TYR 49 H 0.16 0.20 0.16 -0.55 8.29 8.26 1zbjA9 TYR 49 HA -0.02 0.24 0.95 -0.75 4.56 4.97 1zbjA9 TYR 49 HB2 -0.32 0.06 0.16 -0.04 3.06 2.92 1zbjA9 TYR 49 HB3 -0.84 -0.01 -0.00 -0.04 2.98 2.09 1zbjA9 TYR 49 HD2 -0.75 -0.05 -0.10 -0.04 7.15 6.20 1zbjA9 TYR 49 HE2 -0.19 -0.01 -0.06 -0.04 6.85 6.56 1zbjA9 ILE 50 H 0.26 0.47 0.23 -0.55 8.25 8.66 1zbjA9 ILE 50 HA 0.45 0.13 0.63 -0.75 4.18 4.64 1zbjA9 ILE 50 HB 0.20 0.11 -0.05 -0.04 1.89 2.11 1zbjA9 ILE 50 HG12 0.14 -0.10 -0.50 -0.04 1.49 0.99 1zbjA9 ILE 50 HG13 0.18 0.07 -0.21 -0.04 1.21 1.22 1zbjA9 ILE 50 HG23 0.18 0.07 0.02 -0.04 0.93 1.16 1zbjA9 ILE 50 HD13 0.11 0.00 -0.22 -0.04 0.88 0.73 1zbjA9 PRO 51 HA -0.08 0.21 0.71 -0.51 4.44 4.77 1zbjA9 PRO 51 HB2 -0.52 -0.08 0.02 -0.04 2.28 1.67 1zbjA9 PRO 51 HB3 -0.31 0.11 0.10 -0.04 2.02 1.87 1zbjA9 PRO 51 HG2 -0.17 0.03 0.10 -0.04 2.03 1.94 1zbjA9 PRO 51 HG3 -0.03 0.07 0.07 -0.04 2.03 2.11 1zbjA9 PRO 51 HD2 0.25 0.11 0.21 -0.04 3.68 4.21 1zbjA9 PRO 51 HD3 0.35 0.14 0.19 -0.04 3.65 4.30 1zbjA9 SER 52 H -0.23 0.23 0.11 -0.55 8.46 8.03 1zbjA9 SER 52 HA -0.40 0.17 0.66 -0.75 4.49 4.16 1zbjA9 SER 52 HB2 -0.21 0.01 0.04 -0.04 3.95 3.75 1zbjA9 SER 52 HB3 -0.62 0.04 0.12 -0.04 3.93 3.42 1zbjA9 ASN 53 H -0.68 0.19 -0.62 -0.55 8.53 6.87 1zbjA9 ASN 53 HA -0.39 0.26 0.79 -0.75 4.76 4.67 1zbjA9 ASN 53 HB2 -0.53 -0.07 -0.02 -0.04 2.88 2.22 1zbjA9 ASN 53 HB3 -0.46 0.04 -0.08 -0.04 2.79 2.25 1zbjA9 ASN 53 HD21 -0.29 -0.05 -0.05 -0.04 7.03 6.60 1zbjA9 ASN 53 HD22 -0.21 0.03 -0.02 -0.04 7.74 7.49 1zbjA9 TYR 54 H -0.49 0.11 -0.12 -0.55 8.29 7.24 1zbjA9 TYR 54 HA -0.05 0.20 0.59 -0.75 4.56 4.54 1zbjA9 TYR 54 HB2 -0.06 0.01 0.05 -0.04 3.06 3.03 1zbjA9 TYR 54 HB3 0.07 -0.02 0.15 -0.04 2.98 3.14 1zbjA9 TYR 54 HD2 -0.07 0.07 -0.06 -0.04 7.15 7.06 1zbjA9 TYR 54 HE2 -0.11 0.00 -0.01 -0.04 6.85 6.69 1zbjA9 VAL 55 H -0.28 0.20 -0.86 -0.55 8.24 6.76 1zbjA9 VAL 55 HA -0.09 0.22 0.87 -0.75 4.13 4.38 1zbjA9 VAL 55 HB -0.58 -0.02 -0.07 -0.04 2.12 1.40 1zbjA9 VAL 55 HG13 -0.45 -0.06 -0.41 -0.04 0.97 0.01 1zbjA9 VAL 55 HG23 -1.30 0.05 -0.21 -0.04 0.95 -0.55 1zbjA9 ALA 56 H 0.05 0.28 0.22 -0.55 8.40 8.40 1zbjA9 ALA 56 HA 0.04 0.19 0.81 -0.75 4.34 4.63 1zbjA9 ALA 56 HB3 0.04 0.02 -0.02 -0.04 1.41 1.41 1zbjA9 PRO 57 HA 0.11 0.09 0.57 -0.51 4.44 4.69 1zbjA9 PRO 57 HB2 0.03 0.04 -0.07 -0.04 2.28 2.25 1zbjA9 PRO 57 HB3 0.05 0.04 0.08 -0.04 2.02 2.15 1zbjA9 PRO 57 HG2 0.04 0.04 0.03 -0.04 2.03 2.10 1zbjA9 PRO 57 HG3 0.06 0.04 0.06 -0.04 2.03 2.15 1zbjA9 PRO 57 HD2 0.06 0.10 0.21 -0.04 3.68 4.01 1zbjA9 PRO 57 HD3 0.09 0.16 0.21 -0.04 3.65 4.07 1zbjA9 VAL 58 H 0.01 0.10 0.10 -0.55 8.24 7.90 1zbjA9 VAL 58 HA 0.03 0.23 0.88 -0.75 4.13 4.52 1zbjA9 VAL 58 HB 0.01 -0.13 0.22 -0.04 2.12 2.17 1zbjA9 VAL 58 HG13 0.02 0.01 -0.06 -0.04 0.97 0.90 1zbjA9 VAL 58 HG23 0.05 0.02 -0.11 -0.04 0.95 0.86 1zbjA9 ASP 59 H -0.00 0.11 0.07 -0.55 8.40 8.03 1zbjA9 ASP 59 HA 0.00 0.33 0.80 -0.75 4.63 5.01 1zbjA9 ASP 59 HB2 0.00 -0.03 0.05 -0.04 2.71 2.69 1zbjA9 ASP 59 HB3 -0.00 0.03 0.08 -0.04 2.70 2.76