============================================================================= 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 -3.806 7.589 1.272 -99.200 -91.000 TYR 8 0.840 -0.219 1.048 -14.833 -99.200 -91.000 TYR 10 0.840 6.559 -1.219 -8.359 -99.200 -91.000 PHE 20 1.000 -0.584 -6.367 -1.505 -99.200 -91.000 HIS 21 0.900 -2.273 -8.320 -8.427 -99.200 -91.000 PHE 26 1.000 -3.134 -1.810 -0.446 -99.200 -91.000 TRP 36 1.040 9.651 1.596 0.593 -99.200 -91.000 TRP6 36 1.020 11.899 0.934 0.722 -99.200 -91.000 TRP 37 1.040 4.462 6.350 5.860 -99.200 -91.000 TRP6 37 1.020 3.419 8.211 4.880 -99.200 -91.000 TYR 49 0.840 8.723 -2.002 5.406 -99.200 -91.000 TYR 54 0.840 3.018 4.487 -9.612 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zbjA7 VAL 1 HA -0.07 -0.01 0.16 -0.75 4.13 3.47 1zbjA7 VAL 1 HB -0.09 -0.12 0.18 -0.04 2.12 2.05 1zbjA7 VAL 1 HG13 -0.03 0.02 0.04 -0.04 0.97 0.96 1zbjA7 VAL 1 HG23 -0.06 0.03 0.09 -0.04 0.95 0.97 1zbjA7 THR 2 H -0.05 0.12 0.06 -0.55 8.28 7.86 1zbjA7 THR 2 HA 0.10 0.22 0.84 -0.75 4.39 4.79 1zbjA7 THR 2 HB 0.01 -0.01 0.10 -0.04 4.32 4.38 1zbjA7 THR 2 HG23 0.04 -0.01 0.13 -0.04 1.22 1.34 1zbjA7 LEU 3 H -0.22 0.31 -0.35 -0.55 8.37 7.56 1zbjA7 LEU 3 HA 0.12 0.10 0.73 -0.75 4.35 4.55 1zbjA7 LEU 3 HB2 -0.02 -0.05 -0.26 -0.04 1.64 1.28 1zbjA7 LEU 3 HB3 -0.05 -0.01 -0.01 -0.04 1.64 1.54 1zbjA7 LEU 3 HG 0.04 0.01 0.05 -0.04 1.64 1.70 1zbjA7 LEU 3 HD13 0.01 0.00 -0.04 -0.04 0.93 0.86 1zbjA7 LEU 3 HD23 0.00 -0.01 -0.16 -0.04 0.89 0.68 1zbjA7 PHE 4 H 0.34 0.25 0.14 -0.55 8.34 8.51 1zbjA7 PHE 4 HA 0.06 0.27 0.99 -0.75 4.62 5.19 1zbjA7 PHE 4 HB2 0.12 0.20 0.15 -0.04 3.15 3.58 1zbjA7 PHE 4 HB3 0.12 -0.01 -0.05 -0.04 3.06 3.08 1zbjA7 PHE 4 HD2 0.08 -0.05 -0.15 -0.04 7.28 7.11 1zbjA7 PHE 4 HE2 0.07 -0.01 -0.09 -0.04 7.38 7.31 1zbjA7 PHE 4 HZ 0.07 0.02 -0.04 -0.04 7.32 7.32 1zbjA7 VAL 5 H 0.14 0.29 0.23 -0.55 8.24 8.34 1zbjA7 VAL 5 HA 0.07 0.15 1.04 -0.75 4.13 4.64 1zbjA7 VAL 5 HB 0.03 -0.03 -0.07 -0.04 2.12 2.01 1zbjA7 VAL 5 HG13 0.05 0.02 0.03 -0.04 0.97 1.03 1zbjA7 VAL 5 HG23 0.04 0.00 0.02 -0.04 0.95 0.96 1zbjA7 ALA 6 H 0.07 0.29 0.24 -0.55 8.40 8.46 1zbjA7 ALA 6 HA 0.20 0.10 0.49 -0.75 4.34 4.38 1zbjA7 ALA 6 HB3 0.17 -0.03 0.08 -0.04 1.41 1.58 1zbjA7 LEU 7 H 0.14 0.09 0.18 -0.55 8.37 8.23 1zbjA7 LEU 7 HA 0.09 0.19 0.96 -0.75 4.35 4.85 1zbjA7 LEU 7 HB2 0.21 0.29 0.09 -0.04 1.64 2.19 1zbjA7 LEU 7 HB3 0.13 -0.17 0.21 -0.04 1.64 1.76 1zbjA7 LEU 7 HG 0.19 -0.03 -0.03 -0.04 1.64 1.73 1zbjA7 LEU 7 HD13 0.14 0.01 -0.06 -0.04 0.93 0.98 1zbjA7 LEU 7 HD23 0.35 -0.01 -0.03 -0.04 0.89 1.15 1zbjA7 TYR 8 H 0.06 0.07 0.14 -0.55 8.29 8.01 1zbjA7 TYR 8 HA -0.00 0.23 0.88 -0.75 4.56 4.92 1zbjA7 TYR 8 HB2 -0.33 -0.02 0.08 -0.04 3.06 2.74 1zbjA7 TYR 8 HB3 -0.11 0.07 0.06 -0.04 2.98 2.95 1zbjA7 TYR 8 HD2 -0.04 -0.03 -0.00 -0.04 7.15 7.04 1zbjA7 TYR 8 HE2 0.01 0.01 0.01 -0.04 6.85 6.83 1zbjA7 ASP 9 H 0.27 0.20 0.18 -0.55 8.40 8.50 1zbjA7 ASP 9 HA 0.16 0.30 1.19 -0.75 4.63 5.53 1zbjA7 ASP 9 HB2 0.14 0.06 -0.05 -0.04 2.71 2.83 1zbjA7 ASP 9 HB3 0.21 -0.09 0.09 -0.04 2.70 2.86 1zbjA7 TYR 10 H 0.19 0.59 0.35 -0.55 8.29 8.87 1zbjA7 TYR 10 HA 0.03 0.16 1.00 -0.75 4.56 4.99 1zbjA7 TYR 10 HB2 0.04 -0.02 0.00 -0.04 3.06 3.04 1zbjA7 TYR 10 HB3 0.05 0.02 0.01 -0.04 2.98 3.02 1zbjA7 TYR 10 HD2 0.02 0.01 -0.11 -0.04 7.15 7.02 1zbjA7 TYR 10 HE2 0.11 -0.01 0.01 -0.04 6.85 6.92 1zbjA7 GLU 11 H -0.25 0.21 0.21 -0.55 8.60 8.22 1zbjA7 GLU 11 HA 0.01 0.16 1.04 -0.75 4.29 4.75 1zbjA7 GLU 11 HB2 -0.05 -0.00 -0.06 -0.04 2.09 1.94 1zbjA7 GLU 11 HB3 -0.06 0.00 -0.05 -0.04 1.99 1.85 1zbjA7 GLU 11 HG2 -0.02 0.03 -0.05 -0.04 2.34 2.25 1zbjA7 GLU 11 HG3 -0.03 -0.01 0.10 -0.04 2.34 2.37 1zbjA7 ALA 12 H 0.01 0.28 0.07 -0.55 8.40 8.22 1zbjA7 ALA 12 HA 0.04 0.12 0.79 -0.75 4.34 4.53 1zbjA7 ALA 12 HB3 0.05 0.04 -0.11 -0.04 1.41 1.35 1zbjA7 ARG 13 H 0.00 0.15 0.11 -0.55 8.46 8.18 1zbjA7 ARG 13 HA -0.01 0.23 0.74 -0.75 4.34 4.54 1zbjA7 ARG 13 HB2 -0.01 -0.03 0.09 -0.04 1.90 1.91 1zbjA7 ARG 13 HB3 -0.01 0.01 0.06 -0.04 1.80 1.82 1zbjA7 ARG 13 HG2 -0.01 0.00 0.03 -0.04 1.67 1.65 1zbjA7 ARG 13 HG3 -0.01 0.05 0.07 -0.04 1.67 1.74 1zbjA7 ARG 13 HD2 -0.01 -0.00 -0.22 -0.04 3.22 2.95 1zbjA7 ARG 13 HD3 -0.01 -0.01 -0.07 -0.04 3.22 3.08 1zbjA7 THR 14 H -0.02 -0.04 -0.26 -0.55 8.28 7.41 1zbjA7 THR 14 HA -0.04 0.08 0.57 -0.75 4.39 4.25 1zbjA7 THR 14 HB -0.09 -0.13 0.04 -0.04 4.32 4.11 1zbjA7 THR 14 HG23 -0.10 0.01 0.08 -0.04 1.22 1.17 1zbjA7 GLU 15 H -0.04 0.10 0.20 -0.55 8.60 8.31 1zbjA7 GLU 15 HA -0.02 0.21 0.49 -0.75 4.29 4.22 1zbjA7 GLU 15 HB2 -0.02 -0.00 0.13 -0.04 2.09 2.16 1zbjA7 GLU 15 HB3 -0.02 -0.03 0.04 -0.04 1.99 1.93 1zbjA7 GLU 15 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.30 1zbjA7 GLU 15 HG3 -0.01 0.06 0.16 -0.04 2.34 2.51 1zbjA7 ASP 16 H -0.06 -0.13 -0.27 -0.55 8.40 7.39 1zbjA7 ASP 16 HA -0.02 0.13 0.51 -0.75 4.63 4.50 1zbjA7 ASP 16 HB2 -0.14 -0.11 0.12 -0.04 2.71 2.54 1zbjA7 ASP 16 HB3 -0.09 0.02 0.01 -0.04 2.70 2.60 1zbjA7 ASP 17 H -0.06 -0.06 -0.04 -0.55 8.40 7.70 1zbjA7 ASP 17 HA 0.04 0.20 0.86 -0.75 4.63 4.97 1zbjA7 ASP 17 HB2 0.03 0.06 0.16 -0.04 2.71 2.92 1zbjA7 ASP 17 HB3 -0.02 -0.23 0.19 -0.04 2.70 2.60 1zbjA7 LEU 18 H 0.10 0.12 0.09 -0.55 8.37 8.14 1zbjA7 LEU 18 HA -0.03 0.29 0.84 -0.75 4.35 4.70 1zbjA7 LEU 18 HB2 -0.10 0.01 -0.01 -0.04 1.64 1.51 1zbjA7 LEU 18 HB3 -0.15 -0.11 0.18 -0.04 1.64 1.52 1zbjA7 LEU 18 HG -0.01 0.17 -0.56 -0.04 1.64 1.20 1zbjA7 LEU 18 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.79 1zbjA7 LEU 18 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80 1zbjA7 SER 19 H -0.15 0.12 0.19 -0.55 8.46 8.08 1zbjA7 SER 19 HA -0.01 0.16 0.77 -0.75 4.49 4.65 1zbjA7 SER 19 HB2 -0.19 -0.01 0.05 -0.04 3.95 3.76 1zbjA7 SER 19 HB3 -0.12 0.09 0.18 -0.04 3.93 4.04 1zbjA7 PHE 20 H -0.01 0.54 0.34 -0.55 8.34 8.66 1zbjA7 PHE 20 HA -0.17 0.06 0.73 -0.75 4.62 4.49 1zbjA7 PHE 20 HB2 0.00 -0.01 -0.02 -0.04 3.15 3.08 1zbjA7 PHE 20 HB3 0.14 0.08 -0.04 -0.04 3.06 3.20 1zbjA7 PHE 20 HD2 0.11 0.01 -0.14 -0.04 7.28 7.22 1zbjA7 PHE 20 HE2 0.10 -0.09 -0.04 -0.04 7.38 7.32 1zbjA7 PHE 20 HZ 0.10 0.05 0.10 -0.04 7.32 7.53 1zbjA7 HIS 21 H 0.25 0.13 0.14 -0.55 8.41 8.38 1zbjA7 HIS 21 HA 0.14 0.15 1.03 -0.75 4.63 5.19 1zbjA7 HIS 21 HB2 0.06 0.18 0.09 -0.04 3.26 3.55 1zbjA7 HIS 21 HB3 0.05 -0.04 0.11 -0.04 3.20 3.29 1zbjA7 HIS 21 HD2 0.03 0.01 -0.09 -0.04 6.97 6.87 1zbjA7 HIS 21 HE1 -0.04 0.03 -0.06 -0.04 7.75 7.65 1zbjA7 LYS 22 H 0.16 0.06 0.01 -0.55 8.42 8.10 1zbjA7 LYS 22 HA 0.12 0.12 0.58 -0.75 4.32 4.38 1zbjA7 LYS 22 HB2 0.04 0.04 -0.05 -0.04 1.87 1.86 1zbjA7 LYS 22 HB3 0.05 0.11 -0.37 -0.04 1.79 1.53 1zbjA7 LYS 22 HG2 0.02 -0.07 -0.16 -0.04 1.46 1.21 1zbjA7 LYS 22 HG3 -0.03 0.04 -0.06 -0.04 1.46 1.38 1zbjA7 LYS 22 HD2 -0.14 0.17 0.05 -0.04 1.69 1.72 1zbjA7 LYS 22 HD3 0.02 -0.14 -0.13 -0.04 1.68 1.39 1zbjA7 LYS 22 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.88 1zbjA7 LYS 22 HE3 -0.10 0.03 -0.00 -0.04 2.99 2.89 1zbjA7 GLY 23 H 0.03 0.23 0.10 -0.55 8.43 8.25 1zbjA7 GLY 23 HA2 0.00 0.03 0.36 -0.51 4.01 3.88 1zbjA7 GLY 23 HA3 0.01 0.17 0.75 -0.51 4.01 4.44 1zbjA7 GLU 24 H 0.01 0.15 -0.33 -0.55 8.60 7.88 1zbjA7 GLU 24 HA -0.10 0.20 0.89 -0.75 4.29 4.53 1zbjA7 GLU 24 HB2 -0.26 0.06 -0.03 -0.04 2.09 1.82 1zbjA7 GLU 24 HB3 -0.22 -0.07 0.13 -0.04 1.99 1.79 1zbjA7 GLU 24 HG2 0.06 0.04 -0.21 -0.04 2.34 2.18 1zbjA7 GLU 24 HG3 0.14 -0.01 -0.04 -0.04 2.34 2.38 1zbjA7 LYS 25 H -0.29 0.10 0.22 -0.55 8.42 7.90 1zbjA7 LYS 25 HA -0.20 0.23 1.06 -0.75 4.32 4.66 1zbjA7 LYS 25 HB2 -0.02 0.17 0.15 -0.04 1.87 2.14 1zbjA7 LYS 25 HB3 -0.06 -0.01 -0.04 -0.04 1.79 1.64 1zbjA7 LYS 25 HG2 -0.06 0.01 0.02 -0.04 1.46 1.39 1zbjA7 LYS 25 HG3 -0.13 -0.12 0.02 -0.04 1.46 1.19 1zbjA7 LYS 25 HD2 -0.01 -0.04 -0.17 -0.04 1.69 1.43 1zbjA7 LYS 25 HD3 0.01 0.05 -0.06 -0.04 1.68 1.64 1zbjA7 LYS 25 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1zbjA7 LYS 25 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1zbjA7 PHE 26 H 0.10 0.54 0.22 -0.55 8.34 8.64 1zbjA7 PHE 26 HA -0.02 0.15 0.83 -0.75 4.62 4.83 1zbjA7 PHE 26 HB2 -0.03 0.01 -0.04 -0.04 3.15 3.05 1zbjA7 PHE 26 HB3 -0.09 0.05 -0.07 -0.04 3.06 2.91 1zbjA7 PHE 26 HD2 -0.08 -0.01 -0.29 -0.04 7.28 6.85 1zbjA7 PHE 26 HE2 -0.25 -0.03 -0.16 -0.04 7.38 6.90 1zbjA7 PHE 26 HZ -0.64 -0.01 -0.11 -0.04 7.32 6.52 1zbjA7 GLN 27 H 0.11 0.14 0.19 -0.55 8.47 8.36 1zbjA7 GLN 27 HA 0.13 0.16 0.71 -0.75 4.36 4.60 1zbjA7 GLN 27 HB2 0.04 -0.03 0.12 -0.04 2.15 2.25 1zbjA7 GLN 27 HB3 0.02 0.06 -0.01 -0.04 2.02 2.04 1zbjA7 GLN 27 HG2 0.07 -0.04 0.20 -0.04 2.40 2.59 1zbjA7 GLN 27 HG3 0.05 -0.00 0.08 -0.04 2.39 2.48 1zbjA7 GLN 27 HE21 0.03 0.01 0.11 -0.04 6.97 7.07 1zbjA7 GLN 27 HE22 0.00 -0.02 0.06 -0.04 7.69 7.68 1zbjA7 ILE 28 H 0.02 0.15 0.16 -0.55 8.25 8.03 1zbjA7 ILE 28 HA -0.21 0.14 0.68 -0.75 4.18 4.04 1zbjA7 ILE 28 HB -0.13 0.03 0.03 -0.04 1.89 1.78 1zbjA7 ILE 28 HG12 -0.32 0.05 -0.24 -0.04 1.49 0.94 1zbjA7 ILE 28 HG13 -0.48 -0.08 0.03 -0.04 1.21 0.64 1zbjA7 ILE 28 HG23 -0.01 -0.00 0.05 -0.04 0.93 0.93 1zbjA7 ILE 28 HD13 -0.33 0.00 -0.04 -0.04 0.88 0.47 1zbjA7 LEU 29 H -0.27 0.14 0.13 -0.55 8.37 7.82 1zbjA7 LEU 29 HA -0.12 0.22 0.92 -0.75 4.35 4.61 1zbjA7 LEU 29 HB2 -0.10 0.07 -0.18 -0.04 1.64 1.40 1zbjA7 LEU 29 HB3 -0.13 -0.28 0.21 -0.04 1.64 1.40 1zbjA7 LEU 29 HG -0.08 0.05 -0.02 -0.04 1.64 1.55 1zbjA7 LEU 29 HD13 -0.04 0.00 -0.11 -0.04 0.93 0.74 1zbjA7 LEU 29 HD23 -0.07 -0.02 -0.05 -0.04 0.89 0.72 1zbjA7 ASN 30 H -0.24 -0.01 0.21 -0.55 8.53 7.94 1zbjA7 ASN 30 HA -0.21 0.21 0.60 -0.75 4.76 4.61 1zbjA7 ASN 30 HB2 -0.12 -0.09 0.17 -0.04 2.88 2.81 1zbjA7 ASN 30 HB3 -0.11 -0.04 0.00 -0.04 2.79 2.60 1zbjA7 ASN 30 HD21 -0.01 0.04 -0.00 -0.04 7.03 7.02 1zbjA7 ASN 30 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.66 1zbjA7 SER 31 H -0.22 0.19 -0.00 -0.55 8.46 7.87 1zbjA7 SER 31 HA -1.11 0.12 0.70 -0.75 4.49 3.45 1zbjA7 SER 31 HB2 -0.34 0.04 -0.19 -0.04 3.95 3.41 1zbjA7 SER 31 HB3 -0.16 0.03 0.17 -0.04 3.93 3.93 1zbjA7 SER 32 H 0.74 0.05 -0.09 -0.55 8.46 8.61 1zbjA7 SER 32 HA 0.15 0.19 0.64 -0.75 4.49 4.71 1zbjA7 SER 32 HB2 0.28 -0.00 0.06 -0.04 3.95 4.25 1zbjA7 SER 32 HB3 0.38 -0.19 0.12 -0.04 3.93 4.20 1zbjA7 GLU 33 H 0.42 -0.07 -0.06 -0.55 8.60 8.34 1zbjA7 GLU 33 HA 0.18 0.26 0.68 -0.75 4.29 4.65 1zbjA7 GLU 33 HB2 0.04 0.04 -0.23 -0.04 2.09 1.90 1zbjA7 GLU 33 HB3 -0.05 -0.20 0.06 -0.04 1.99 1.76 1zbjA7 GLU 33 HG2 -0.02 0.04 -0.14 -0.04 2.34 2.18 1zbjA7 GLU 33 HG3 0.03 0.07 0.04 -0.04 2.34 2.43 1zbjA7 GLY 34 H -0.28 0.06 -0.05 -0.55 8.43 7.62 1zbjA7 GLY 34 HA2 -1.23 0.06 0.34 -0.51 4.01 2.66 1zbjA7 GLY 34 HA3 -0.37 0.17 0.44 -0.51 4.01 3.73 1zbjA7 ASP 35 H -1.11 0.08 -0.12 -0.55 8.40 6.71 1zbjA7 ASP 35 HA -0.49 0.23 0.72 -0.75 4.63 4.33 1zbjA7 ASP 35 HB2 -0.37 -0.04 -0.17 -0.04 2.71 2.09 1zbjA7 ASP 35 HB3 -0.35 -0.38 0.23 -0.04 2.70 2.15 1zbjA7 TRP 36 H -0.15 0.17 0.10 -0.55 7.97 7.54 1zbjA7 TRP 36 HA -0.13 0.28 0.88 -0.75 4.62 4.90 1zbjA7 TRP 36 HB2 0.15 -0.04 0.13 -0.04 3.23 3.43 1zbjA7 TRP 36 HB3 0.32 0.06 -0.03 -0.04 3.23 3.53 1zbjA7 TRP 36 HD1 -0.07 0.08 -0.43 -0.04 7.22 6.76 1zbjA7 TRP 36 HE1 -0.06 0.01 -0.10 -0.04 10.20 10.01 1zbjA7 TRP 36 HE3 0.02 -0.01 -0.02 -0.04 7.59 7.54 1zbjA7 TRP 36 HZ2 -0.02 0.01 -0.04 -0.04 7.44 7.35 1zbjA7 TRP 36 HZ3 -0.08 0.01 -0.02 -0.04 7.13 7.00 1zbjA7 TRP 36 HH2 -0.04 0.01 -0.02 -0.04 7.19 7.10 1zbjA7 TRP 37 H 0.12 0.39 0.17 -0.55 7.97 8.11 1zbjA7 TRP 37 HA -0.07 0.12 0.90 -0.75 4.62 4.81 1zbjA7 TRP 37 HB2 -0.11 0.07 0.01 -0.04 3.23 3.16 1zbjA7 TRP 37 HB3 -0.12 0.04 0.16 -0.04 3.23 3.26 1zbjA7 TRP 37 HD1 -0.02 0.12 -0.05 -0.04 7.22 7.23 1zbjA7 TRP 37 HE1 -0.02 -0.44 -0.04 -0.04 10.20 9.66 1zbjA7 TRP 37 HE3 -0.15 0.05 -0.05 -0.04 7.59 7.40 1zbjA7 TRP 37 HZ2 -0.02 -0.01 -0.42 -0.04 7.44 6.94 1zbjA7 TRP 37 HZ3 -0.05 0.08 -0.03 -0.04 7.13 7.09 1zbjA7 TRP 37 HH2 -0.01 0.15 -0.05 -0.04 7.19 7.24 1zbjA7 GLU 38 H 0.03 -0.01 0.23 -0.55 8.60 8.30 1zbjA7 GLU 38 HA -0.18 0.32 0.93 -0.75 4.29 4.60 1zbjA7 GLU 38 HB2 -0.11 -0.04 0.08 -0.04 2.09 1.99 1zbjA7 GLU 38 HB3 -0.09 -0.05 0.03 -0.04 1.99 1.84 1zbjA7 GLU 38 HG2 -0.09 -0.03 0.02 -0.04 2.34 2.19 1zbjA7 GLU 38 HG3 -0.16 0.10 0.06 -0.04 2.34 2.30 1zbjA7 ALA 39 H -0.15 0.25 0.20 -0.55 8.40 8.16 1zbjA7 ALA 39 HA -0.05 0.26 0.71 -0.75 4.34 4.50 1zbjA7 ALA 39 HB3 -0.37 0.02 -0.14 -0.04 1.41 0.88 1zbjA7 ARG 40 H 0.06 0.23 0.12 -0.55 8.46 8.31 1zbjA7 ARG 40 HA 0.06 0.16 0.96 -0.75 4.34 4.77 1zbjA7 ARG 40 HB2 0.02 -0.00 0.01 -0.04 1.90 1.89 1zbjA7 ARG 40 HB3 0.04 0.06 -0.11 -0.04 1.80 1.75 1zbjA7 ARG 40 HG2 0.02 0.06 -0.04 -0.04 1.67 1.66 1zbjA7 ARG 40 HG3 0.04 -0.03 0.02 -0.04 1.67 1.66 1zbjA7 ARG 40 HD2 -0.00 -0.00 -0.16 -0.04 3.22 3.01 1zbjA7 ARG 40 HD3 -0.01 -0.03 -0.16 -0.04 3.22 2.98 1zbjA7 SER 41 H 0.13 0.06 0.11 -0.55 8.46 8.22 1zbjA7 SER 41 HA 0.04 0.31 0.75 -0.75 4.49 4.83 1zbjA7 SER 41 HB2 0.27 0.20 0.13 -0.04 3.95 4.51 1zbjA7 SER 41 HB3 0.16 -0.44 0.26 -0.04 3.93 3.87 1zbjA7 LEU 42 H -0.02 0.22 0.19 -0.55 8.37 8.22 1zbjA7 LEU 42 HA 0.02 0.23 0.65 -0.75 4.35 4.49 1zbjA7 LEU 42 HB2 -0.02 -0.02 0.12 -0.04 1.64 1.68 1zbjA7 LEU 42 HB3 -0.00 0.04 0.14 -0.04 1.64 1.77 1zbjA7 LEU 42 HG 0.01 0.01 -0.11 -0.04 1.64 1.51 1zbjA7 LEU 42 HD13 0.00 0.00 0.00 -0.04 0.93 0.89 1zbjA7 LEU 42 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 1zbjA7 THR 43 H 0.03 -0.20 -0.37 -0.55 8.28 7.19 1zbjA7 THR 43 HA 0.02 0.29 0.92 -0.75 4.39 4.86 1zbjA7 THR 43 HB 0.04 -0.14 0.13 -0.04 4.32 4.30 1zbjA7 THR 43 HG23 0.02 0.03 -0.05 -0.04 1.22 1.18 1zbjA7 THR 44 H 0.08 -0.12 0.07 -0.55 8.28 7.76 1zbjA7 THR 44 HA 0.05 0.27 0.81 -0.75 4.39 4.76 1zbjA7 THR 44 HB 0.09 0.04 -0.03 -0.04 4.32 4.38 1zbjA7 THR 44 HG23 0.04 0.03 -0.04 -0.04 1.22 1.22 1zbjA7 GLY 45 H 0.13 -0.16 0.15 -0.55 8.43 8.01 1zbjA7 GLY 45 HA2 0.09 -0.02 0.38 -0.51 4.01 3.95 1zbjA7 GLY 45 HA3 0.06 0.28 0.80 -0.51 4.01 4.64 1zbjA7 GLU 46 H 0.23 -0.04 0.12 -0.55 8.60 8.36 1zbjA7 GLU 46 HA 0.11 0.27 0.95 -0.75 4.29 4.86 1zbjA7 GLU 46 HB2 0.15 -0.10 0.05 -0.04 2.09 2.15 1zbjA7 GLU 46 HB3 0.35 0.01 0.17 -0.04 1.99 2.47 1zbjA7 GLU 46 HG2 0.03 0.01 -0.04 -0.04 2.34 2.29 1zbjA7 GLU 46 HG3 0.07 0.11 0.02 -0.04 2.34 2.50 1zbjA7 THR 47 H 0.07 0.23 0.05 -0.55 8.28 8.09 1zbjA7 THR 47 HA 0.02 0.18 0.62 -0.75 4.39 4.46 1zbjA7 THR 47 HB 0.01 -0.03 0.07 -0.04 4.32 4.33 1zbjA7 THR 47 HG23 0.03 0.03 0.09 -0.04 1.22 1.33 1zbjA7 GLY 48 H -0.07 0.23 0.30 -0.55 8.43 8.34 1zbjA7 GLY 48 HA2 0.05 0.19 0.50 -0.51 4.01 4.25 1zbjA7 GLY 48 HA3 0.06 -0.01 0.33 -0.51 4.01 3.89 1zbjA7 TYR 49 H 0.07 0.13 0.07 -0.55 8.29 8.01 1zbjA7 TYR 49 HA -0.14 0.27 0.95 -0.75 4.56 4.88 1zbjA7 TYR 49 HB2 -0.27 -0.07 0.09 -0.04 3.06 2.76 1zbjA7 TYR 49 HB3 -0.62 -0.00 -0.01 -0.04 2.98 2.31 1zbjA7 TYR 49 HD2 -0.14 -0.03 -0.14 -0.04 7.15 6.81 1zbjA7 TYR 49 HE2 0.11 0.01 -0.07 -0.04 6.85 6.86 1zbjA7 ILE 50 H -0.13 0.44 0.21 -0.55 8.25 8.22 1zbjA7 ILE 50 HA -0.12 0.15 0.78 -0.75 4.18 4.23 1zbjA7 ILE 50 HB -0.17 0.11 -0.01 -0.04 1.89 1.78 1zbjA7 ILE 50 HG12 -0.31 -0.06 -0.33 -0.04 1.49 0.75 1zbjA7 ILE 50 HG13 -0.27 0.04 -0.03 -0.04 1.21 0.91 1zbjA7 ILE 50 HG23 -0.08 0.06 -0.07 -0.04 0.93 0.80 1zbjA7 ILE 50 HD13 -0.79 0.01 -0.15 -0.04 0.88 -0.09 1zbjA7 PRO 51 HA 0.15 0.31 0.70 -0.51 4.44 5.09 1zbjA7 PRO 51 HB2 -0.02 -0.08 0.02 -0.04 2.28 2.17 1zbjA7 PRO 51 HB3 0.13 0.06 0.06 -0.04 2.02 2.23 1zbjA7 PRO 51 HG2 -0.10 0.01 0.03 -0.04 2.03 1.92 1zbjA7 PRO 51 HG3 0.10 0.06 0.04 -0.04 2.03 2.18 1zbjA7 PRO 51 HD2 -0.11 0.11 0.19 -0.04 3.68 3.84 1zbjA7 PRO 51 HD3 -0.00 0.16 0.17 -0.04 3.65 3.93 1zbjA7 SER 52 H -0.11 0.26 0.06 -0.55 8.46 8.13 1zbjA7 SER 52 HA 0.03 0.21 0.88 -0.75 4.49 4.85 1zbjA7 SER 52 HB2 0.00 0.00 -0.09 -0.04 3.95 3.82 1zbjA7 SER 52 HB3 -0.07 0.01 0.15 -0.04 3.93 3.99 1zbjA7 ASN 53 H -0.02 0.15 -0.17 -0.55 8.53 7.94 1zbjA7 ASN 53 HA -0.08 0.30 0.93 -0.75 4.76 5.15 1zbjA7 ASN 53 HB2 -0.20 -0.03 0.01 -0.04 2.88 2.61 1zbjA7 ASN 53 HB3 -0.29 0.04 0.11 -0.04 2.79 2.61 1zbjA7 ASN 53 HD21 -0.16 0.01 0.04 -0.04 7.03 6.88 1zbjA7 ASN 53 HD22 -0.14 0.02 0.00 -0.04 7.74 7.58 1zbjA7 TYR 54 H 0.13 0.06 -0.18 -0.55 8.29 7.75 1zbjA7 TYR 54 HA 0.07 0.27 0.82 -0.75 4.56 4.96 1zbjA7 TYR 54 HB2 0.05 -0.01 0.03 -0.04 3.06 3.09 1zbjA7 TYR 54 HB3 0.11 -0.08 0.24 -0.04 2.98 3.21 1zbjA7 TYR 54 HD2 0.04 0.01 -0.03 -0.04 7.15 7.13 1zbjA7 TYR 54 HE2 0.06 0.01 -0.03 -0.04 6.85 6.85 1zbjA7 VAL 55 H 0.15 0.24 -0.31 -0.55 8.24 7.77 1zbjA7 VAL 55 HA 0.22 0.32 0.98 -0.75 4.13 4.90 1zbjA7 VAL 55 HB 0.54 0.06 -0.04 -0.04 2.12 2.63 1zbjA7 VAL 55 HG13 0.25 -0.03 -0.25 -0.04 0.97 0.91 1zbjA7 VAL 55 HG23 0.33 -0.00 -0.06 -0.04 0.95 1.17 1zbjA7 ALA 56 H 0.12 0.23 0.16 -0.55 8.40 8.36 1zbjA7 ALA 56 HA 0.05 0.23 0.91 -0.75 4.34 4.78 1zbjA7 ALA 56 HB3 0.06 -0.01 -0.03 -0.04 1.41 1.40 1zbjA7 PRO 57 HA -0.13 0.19 0.84 -0.51 4.44 4.83 1zbjA7 PRO 57 HB2 -0.06 0.02 0.02 -0.04 2.28 2.22 1zbjA7 PRO 57 HB3 -0.12 0.18 0.08 -0.04 2.02 2.11 1zbjA7 PRO 57 HG2 -0.02 -0.02 0.11 -0.04 2.03 2.06 1zbjA7 PRO 57 HG3 -0.02 0.05 0.06 -0.04 2.03 2.09 1zbjA7 PRO 57 HD2 0.01 0.05 0.25 -0.04 3.68 3.94 1zbjA7 PRO 57 HD3 0.01 0.22 0.22 -0.04 3.65 4.06 1zbjA7 VAL 58 H -0.07 0.22 0.20 -0.55 8.24 8.03 1zbjA7 VAL 58 HA -0.02 0.21 0.88 -0.75 4.13 4.45 1zbjA7 VAL 58 HB -0.01 -0.16 0.11 -0.04 2.12 2.02 1zbjA7 VAL 58 HG13 -0.00 0.01 -0.19 -0.04 0.97 0.75 1zbjA7 VAL 58 HG23 -0.03 0.03 -0.05 -0.04 0.95 0.86 1zbjA7 ASP 59 H -0.01 0.08 0.05 -0.55 8.40 7.97 1zbjA7 ASP 59 HA -0.02 0.13 0.29 -0.75 4.63 4.28 1zbjA7 ASP 59 HB2 -0.02 0.02 -0.42 -0.04 2.71 2.25 1zbjA7 ASP 59 HB3 -0.01 -0.01 0.02 -0.04 2.70 2.65