============================================================================= 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 -3.308 5.497 1.667 -99.200 -91.000 TYR 8 0.840 -2.386 0.933 -14.997 -99.200 -91.000 TYR 10 0.840 2.621 -0.978 -6.188 -99.200 -91.000 PHE 20 1.000 -0.322 -5.588 -1.769 -99.200 -91.000 HIS 21 0.900 -2.448 -9.210 -8.429 -99.200 -91.000 PHE 26 1.000 -3.792 -2.097 -0.452 -99.200 -91.000 TRP 36 1.040 11.614 1.290 1.932 -99.200 -91.000 TRP6 36 1.020 11.132 0.741 -0.299 -99.200 -91.000 TRP 37 1.040 4.961 6.341 5.070 -99.200 -91.000 TRP6 37 1.020 4.331 8.087 3.633 -99.200 -91.000 TYR 49 0.840 7.113 -1.914 6.272 -99.200 -91.000 TYR 54 0.840 3.534 3.540 -9.858 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zbjA8 VAL 1 HA -0.04 -0.04 0.14 -0.75 4.13 3.44 1zbjA8 VAL 1 HB -0.05 0.04 0.15 -0.04 2.12 2.22 1zbjA8 VAL 1 HG13 -0.03 -0.01 0.04 -0.04 0.97 0.94 1zbjA8 VAL 1 HG23 -0.03 -0.00 -0.02 -0.04 0.95 0.85 1zbjA8 THR 2 H -0.05 0.21 0.02 -0.55 8.28 7.91 1zbjA8 THR 2 HA -0.24 0.24 0.84 -0.75 4.39 4.47 1zbjA8 THR 2 HB 0.01 -0.09 0.18 -0.04 4.32 4.37 1zbjA8 THR 2 HG23 -0.12 0.01 0.00 -0.04 1.22 1.07 1zbjA8 LEU 3 H -0.10 0.15 -0.32 -0.55 8.37 7.56 1zbjA8 LEU 3 HA 0.05 0.13 0.61 -0.75 4.35 4.38 1zbjA8 LEU 3 HB2 -0.03 -0.02 0.05 -0.04 1.64 1.60 1zbjA8 LEU 3 HB3 -0.03 -0.01 0.07 -0.04 1.64 1.63 1zbjA8 LEU 3 HG 0.02 0.02 -0.02 -0.04 1.64 1.61 1zbjA8 LEU 3 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1zbjA8 LEU 3 HD23 0.01 0.01 -0.20 -0.04 0.89 0.67 1zbjA8 PHE 4 H 0.35 0.56 0.36 -0.55 8.34 9.05 1zbjA8 PHE 4 HA 0.08 0.12 0.63 -0.75 4.62 4.70 1zbjA8 PHE 4 HB2 0.20 -0.03 0.24 -0.04 3.15 3.52 1zbjA8 PHE 4 HB3 0.22 -0.03 -0.02 -0.04 3.06 3.19 1zbjA8 PHE 4 HD2 0.09 0.07 -0.05 -0.04 7.28 7.34 1zbjA8 PHE 4 HE2 0.01 -0.08 -0.14 -0.04 7.38 7.13 1zbjA8 PHE 4 HZ -0.11 -0.05 -0.06 -0.04 7.32 7.06 1zbjA8 VAL 5 H 0.10 0.30 0.30 -0.55 8.24 8.39 1zbjA8 VAL 5 HA 0.08 0.16 0.86 -0.75 4.13 4.48 1zbjA8 VAL 5 HB 0.05 -0.04 0.11 -0.04 2.12 2.20 1zbjA8 VAL 5 HG13 0.01 0.04 0.01 -0.04 0.97 0.99 1zbjA8 VAL 5 HG23 0.01 0.01 -0.05 -0.04 0.95 0.88 1zbjA8 ALA 6 H 0.08 0.37 0.32 -0.55 8.40 8.63 1zbjA8 ALA 6 HA 0.22 0.08 0.49 -0.75 4.34 4.38 1zbjA8 ALA 6 HB3 0.15 -0.06 0.13 -0.04 1.41 1.59 1zbjA8 LEU 7 H 0.07 0.16 0.18 -0.55 8.37 8.23 1zbjA8 LEU 7 HA 0.02 0.16 0.70 -0.75 4.35 4.47 1zbjA8 LEU 7 HB2 0.14 0.20 0.04 -0.04 1.64 1.98 1zbjA8 LEU 7 HB3 0.02 -0.14 0.15 -0.04 1.64 1.63 1zbjA8 LEU 7 HG 0.21 -0.02 -0.07 -0.04 1.64 1.72 1zbjA8 LEU 7 HD13 0.12 0.01 -0.15 -0.04 0.93 0.87 1zbjA8 LEU 7 HD23 0.30 -0.01 -0.05 -0.04 0.89 1.08 1zbjA8 TYR 8 H -0.12 0.13 0.08 -0.55 8.29 7.84 1zbjA8 TYR 8 HA -0.07 0.18 0.77 -0.75 4.56 4.69 1zbjA8 TYR 8 HB2 -0.31 -0.01 -0.01 -0.04 3.06 2.69 1zbjA8 TYR 8 HB3 -0.19 0.01 0.16 -0.04 2.98 2.91 1zbjA8 TYR 8 HD2 -0.06 -0.07 -0.08 -0.04 7.15 6.90 1zbjA8 TYR 8 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.78 1zbjA8 ASP 9 H 0.17 0.13 0.16 -0.55 8.40 8.30 1zbjA8 ASP 9 HA 0.05 0.13 0.66 -0.75 4.63 4.71 1zbjA8 ASP 9 HB2 0.11 -0.08 0.19 -0.04 2.71 2.89 1zbjA8 ASP 9 HB3 0.06 0.07 0.04 -0.04 2.70 2.83 1zbjA8 TYR 10 H 0.12 0.40 0.28 -0.55 8.29 8.53 1zbjA8 TYR 10 HA -0.04 0.16 0.66 -0.75 4.56 4.59 1zbjA8 TYR 10 HB2 -0.05 -0.13 0.26 -0.04 3.06 3.10 1zbjA8 TYR 10 HB3 -0.05 -0.05 0.11 -0.04 2.98 2.95 1zbjA8 TYR 10 HD2 0.12 -0.06 0.04 -0.04 7.15 7.20 1zbjA8 TYR 10 HE2 0.27 -0.00 -0.02 -0.04 6.85 7.06 1zbjA8 GLU 11 H 0.24 0.17 0.01 -0.55 8.60 8.47 1zbjA8 GLU 11 HA 0.04 0.11 0.60 -0.75 4.29 4.29 1zbjA8 GLU 11 HB2 0.06 0.03 -0.26 -0.04 2.09 1.88 1zbjA8 GLU 11 HB3 0.06 -0.02 0.12 -0.04 1.99 2.11 1zbjA8 GLU 11 HG2 0.03 -0.04 -0.03 -0.04 2.34 2.26 1zbjA8 GLU 11 HG3 0.03 -0.00 0.08 -0.04 2.34 2.41 1zbjA8 ALA 12 H -0.02 0.27 -0.03 -0.55 8.40 8.07 1zbjA8 ALA 12 HA -0.01 0.10 0.57 -0.75 4.34 4.25 1zbjA8 ALA 12 HB3 -0.06 0.02 -0.14 -0.04 1.41 1.18 1zbjA8 ARG 13 H -0.04 0.19 0.01 -0.55 8.46 8.06 1zbjA8 ARG 13 HA -0.06 0.26 0.86 -0.75 4.34 4.65 1zbjA8 ARG 13 HB2 -0.03 -0.03 0.09 -0.04 1.90 1.89 1zbjA8 ARG 13 HB3 -0.04 0.02 0.23 -0.04 1.80 1.97 1zbjA8 ARG 13 HG2 -0.02 0.02 0.04 -0.04 1.67 1.67 1zbjA8 ARG 13 HG3 -0.03 0.06 0.02 -0.04 1.67 1.68 1zbjA8 ARG 13 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.15 1zbjA8 ARG 13 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.18 1zbjA8 THR 14 H -0.10 0.11 -0.56 -0.55 8.28 7.18 1zbjA8 THR 14 HA -0.10 0.15 0.73 -0.75 4.39 4.42 1zbjA8 THR 14 HB -0.18 -0.02 -0.04 -0.04 4.32 4.03 1zbjA8 THR 14 HG23 -0.22 -0.04 0.10 -0.04 1.22 1.02 1zbjA8 GLU 15 H -0.12 0.06 0.20 -0.55 8.60 8.20 1zbjA8 GLU 15 HA -0.07 0.24 0.65 -0.75 4.29 4.35 1zbjA8 GLU 15 HB2 -0.07 0.00 0.12 -0.04 2.09 2.10 1zbjA8 GLU 15 HB3 -0.09 -0.04 0.08 -0.04 1.99 1.90 1zbjA8 GLU 15 HG2 -0.06 0.02 -0.01 -0.04 2.34 2.25 1zbjA8 GLU 15 HG3 -0.05 0.05 0.08 -0.04 2.34 2.38 1zbjA8 ASP 16 H -0.17 -0.06 0.09 -0.55 8.40 7.70 1zbjA8 ASP 16 HA -0.14 0.16 0.53 -0.75 4.63 4.43 1zbjA8 ASP 16 HB2 -0.34 -0.06 0.08 -0.04 2.71 2.35 1zbjA8 ASP 16 HB3 -0.41 0.02 0.03 -0.04 2.70 2.31 1zbjA8 ASP 17 H -0.19 -0.14 -0.32 -0.55 8.40 7.20 1zbjA8 ASP 17 HA -0.07 0.05 0.92 -0.75 4.63 4.78 1zbjA8 ASP 17 HB2 -0.20 -0.14 -0.07 -0.04 2.71 2.26 1zbjA8 ASP 17 HB3 -0.16 0.08 0.13 -0.04 2.70 2.71 1zbjA8 LEU 18 H -0.23 0.28 0.12 -0.55 8.37 7.99 1zbjA8 LEU 18 HA -0.23 0.19 0.60 -0.75 4.35 4.16 1zbjA8 LEU 18 HB2 -0.14 0.08 -0.40 -0.04 1.64 1.13 1zbjA8 LEU 18 HB3 -0.49 -0.04 -0.16 -0.04 1.64 0.90 1zbjA8 LEU 18 HG -0.25 -0.07 0.13 -0.04 1.64 1.41 1zbjA8 LEU 18 HD13 -0.08 0.07 0.11 -0.04 0.93 0.99 1zbjA8 LEU 18 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 1zbjA8 SER 19 H -0.34 0.24 0.18 -0.55 8.46 8.00 1zbjA8 SER 19 HA -0.42 0.14 0.97 -0.75 4.49 4.43 1zbjA8 SER 19 HB2 -0.05 0.05 -0.13 -0.04 3.95 3.78 1zbjA8 SER 19 HB3 -0.11 -0.16 -0.03 -0.04 3.93 3.59 1zbjA8 PHE 20 H 0.09 0.09 0.17 -0.55 8.34 8.15 1zbjA8 PHE 20 HA -0.20 0.23 0.88 -0.75 4.62 4.78 1zbjA8 PHE 20 HB2 0.26 0.03 -0.01 -0.04 3.15 3.39 1zbjA8 PHE 20 HB3 0.21 -0.03 0.12 -0.04 3.06 3.33 1zbjA8 PHE 20 HD2 0.04 0.01 -0.09 -0.04 7.28 7.20 1zbjA8 PHE 20 HE2 -0.12 0.00 -0.18 -0.04 7.38 7.03 1zbjA8 PHE 20 HZ -0.06 0.06 -0.31 -0.04 7.32 6.98 1zbjA8 HIS 21 H 0.29 0.17 0.12 -0.55 8.41 8.44 1zbjA8 HIS 21 HA 0.13 0.15 0.93 -0.75 4.63 5.09 1zbjA8 HIS 21 HB2 0.08 0.13 -0.02 -0.04 3.26 3.42 1zbjA8 HIS 21 HB3 0.07 -0.03 0.12 -0.04 3.20 3.31 1zbjA8 HIS 21 HD2 0.15 0.00 -0.01 -0.04 6.97 7.06 1zbjA8 HIS 21 HE1 0.06 0.01 -0.07 -0.04 7.75 7.70 1zbjA8 LYS 22 H 0.13 0.08 0.02 -0.55 8.42 8.10 1zbjA8 LYS 22 HA 0.04 0.07 0.32 -0.75 4.32 4.00 1zbjA8 LYS 22 HB2 -0.10 0.08 -0.02 -0.04 1.87 1.80 1zbjA8 LYS 22 HB3 -0.12 0.05 -0.09 -0.04 1.79 1.59 1zbjA8 LYS 22 HG2 0.03 -0.10 0.07 -0.04 1.46 1.42 1zbjA8 LYS 22 HG3 -0.00 0.02 -0.00 -0.04 1.46 1.43 1zbjA8 LYS 22 HD2 -0.13 0.05 -0.01 -0.04 1.69 1.56 1zbjA8 LYS 22 HD3 -0.22 0.02 0.05 -0.04 1.68 1.48 1zbjA8 LYS 22 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1zbjA8 LYS 22 HE3 0.00 -0.02 0.02 -0.04 2.99 2.94 1zbjA8 GLY 23 H -0.01 0.18 0.16 -0.55 8.43 8.22 1zbjA8 GLY 23 HA2 -0.03 0.04 0.32 -0.51 4.01 3.83 1zbjA8 GLY 23 HA3 -0.02 0.13 0.64 -0.51 4.01 4.25 1zbjA8 GLU 24 H -0.00 0.02 0.14 -0.55 8.60 8.22 1zbjA8 GLU 24 HA -0.20 0.21 0.98 -0.75 4.29 4.53 1zbjA8 GLU 24 HB2 0.07 0.07 0.07 -0.04 2.09 2.25 1zbjA8 GLU 24 HB3 -0.69 -0.01 -0.05 -0.04 1.99 1.20 1zbjA8 GLU 24 HG2 -0.02 0.08 -0.30 -0.04 2.34 2.06 1zbjA8 GLU 24 HG3 0.12 -0.03 -0.05 -0.04 2.34 2.34 1zbjA8 LYS 25 H -0.54 0.17 0.19 -0.55 8.42 7.68 1zbjA8 LYS 25 HA -0.16 0.44 1.04 -0.75 4.32 4.90 1zbjA8 LYS 25 HB2 -0.16 -0.07 0.07 -0.04 1.87 1.68 1zbjA8 LYS 25 HB3 -0.08 0.03 -0.01 -0.04 1.79 1.69 1zbjA8 LYS 25 HG2 -0.04 0.04 -0.08 -0.04 1.46 1.35 1zbjA8 LYS 25 HG3 -0.09 0.02 -0.59 -0.04 1.46 0.76 1zbjA8 LYS 25 HD2 -0.06 0.01 -0.15 -0.04 1.69 1.45 1zbjA8 LYS 25 HD3 -0.07 -0.03 -0.07 -0.04 1.68 1.47 1zbjA8 LYS 25 HE2 -0.03 0.01 -0.07 -0.04 2.99 2.86 1zbjA8 LYS 25 HE3 -0.03 0.01 -0.07 -0.04 2.99 2.86 1zbjA8 PHE 26 H 0.15 0.48 0.32 -0.55 8.34 8.75 1zbjA8 PHE 26 HA -0.03 0.18 1.10 -0.75 4.62 5.11 1zbjA8 PHE 26 HB2 -0.07 0.02 0.06 -0.04 3.15 3.12 1zbjA8 PHE 26 HB3 -0.14 0.01 0.13 -0.04 3.06 3.02 1zbjA8 PHE 26 HD2 -0.07 0.08 -0.26 -0.04 7.28 6.99 1zbjA8 PHE 26 HE2 -0.33 -0.01 -0.14 -0.04 7.38 6.86 1zbjA8 PHE 26 HZ -0.92 -0.02 -0.11 -0.04 7.32 6.23 1zbjA8 GLN 27 H 0.13 0.30 0.29 -0.55 8.47 8.64 1zbjA8 GLN 27 HA 0.26 0.27 1.02 -0.75 4.36 5.16 1zbjA8 GLN 27 HB2 0.05 0.00 0.06 -0.04 2.15 2.22 1zbjA8 GLN 27 HB3 0.07 -0.03 0.20 -0.04 2.02 2.22 1zbjA8 GLN 27 HG2 0.07 0.02 -0.27 -0.04 2.40 2.19 1zbjA8 GLN 27 HG3 0.04 -0.02 -0.08 -0.04 2.39 2.29 1zbjA8 GLN 27 HE21 0.02 -0.00 -0.04 -0.04 6.97 6.90 1zbjA8 GLN 27 HE22 0.01 0.00 -0.02 -0.04 7.69 7.65 1zbjA8 ILE 28 H 0.12 0.14 0.21 -0.55 8.25 8.17 1zbjA8 ILE 28 HA -0.05 0.22 0.93 -0.75 4.18 4.52 1zbjA8 ILE 28 HB 0.41 0.07 0.02 -0.04 1.89 2.35 1zbjA8 ILE 28 HG12 -0.04 0.02 -0.08 -0.04 1.49 1.35 1zbjA8 ILE 28 HG13 -0.09 -0.08 -0.09 -0.04 1.21 0.90 1zbjA8 ILE 28 HG23 0.05 -0.01 0.04 -0.04 0.93 0.97 1zbjA8 ILE 28 HD13 -0.07 0.02 -0.03 -0.04 0.88 0.76 1zbjA8 LEU 29 H -0.13 0.19 -0.03 -0.55 8.37 7.85 1zbjA8 LEU 29 HA -0.04 0.16 0.66 -0.75 4.35 4.37 1zbjA8 LEU 29 HB2 -0.08 0.01 -0.24 -0.04 1.64 1.29 1zbjA8 LEU 29 HB3 -0.07 -0.12 0.10 -0.04 1.64 1.51 1zbjA8 LEU 29 HG -0.02 0.17 0.04 -0.04 1.64 1.79 1zbjA8 LEU 29 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.72 1zbjA8 LEU 29 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 1zbjA8 ASN 30 H -0.10 0.13 0.16 -0.55 8.53 8.17 1zbjA8 ASN 30 HA -0.06 0.20 0.78 -0.75 4.76 4.92 1zbjA8 ASN 30 HB2 -0.03 -0.01 0.14 -0.04 2.88 2.94 1zbjA8 ASN 30 HB3 0.02 -0.04 0.00 -0.04 2.79 2.74 1zbjA8 ASN 30 HD21 0.10 -0.03 -0.03 -0.04 7.03 7.03 1zbjA8 ASN 30 HD22 0.06 0.03 -0.01 -0.04 7.74 7.78 1zbjA8 SER 31 H -0.09 0.22 0.03 -0.55 8.46 8.07 1zbjA8 SER 31 HA -0.73 0.07 0.66 -0.75 4.49 3.74 1zbjA8 SER 31 HB2 -0.55 -0.00 -0.29 -0.04 3.95 3.07 1zbjA8 SER 31 HB3 -0.29 0.04 0.14 -0.04 3.93 3.78 1zbjA8 SER 32 H 0.41 0.07 -0.03 -0.55 8.46 8.36 1zbjA8 SER 32 HA 0.13 0.21 0.74 -0.75 4.49 4.82 1zbjA8 SER 32 HB2 0.20 -0.31 0.18 -0.04 3.95 3.98 1zbjA8 SER 32 HB3 0.12 0.08 0.07 -0.04 3.93 4.16 1zbjA8 GLU 33 H 0.22 0.08 -0.03 -0.55 8.60 8.31 1zbjA8 GLU 33 HA 0.21 0.16 0.47 -0.75 4.29 4.38 1zbjA8 GLU 33 HB2 0.09 -0.06 -0.21 -0.04 2.09 1.87 1zbjA8 GLU 33 HB3 0.04 -0.02 0.19 -0.04 1.99 2.16 1zbjA8 GLU 33 HG2 0.14 0.24 0.23 -0.04 2.34 2.91 1zbjA8 GLU 33 HG3 0.07 -0.03 0.01 -0.04 2.34 2.35 1zbjA8 GLY 34 H -0.27 0.27 0.05 -0.55 8.43 7.93 1zbjA8 GLY 34 HA2 -0.24 0.19 0.67 -0.51 4.01 4.12 1zbjA8 GLY 34 HA3 -0.20 0.02 0.27 -0.51 4.01 3.59 1zbjA8 ASP 35 H -0.54 0.11 0.13 -0.55 8.40 7.56 1zbjA8 ASP 35 HA -0.75 0.17 0.65 -0.75 4.63 3.95 1zbjA8 ASP 35 HB2 -1.54 0.00 0.03 -0.04 2.71 1.16 1zbjA8 ASP 35 HB3 -0.91 -0.01 0.04 -0.04 2.70 1.78 1zbjA8 TRP 36 H -0.41 -0.01 -0.02 -0.55 7.97 6.98 1zbjA8 TRP 36 HA 0.02 0.21 0.54 -0.75 4.62 4.64 1zbjA8 TRP 36 HB2 0.14 -0.03 0.11 -0.04 3.23 3.41 1zbjA8 TRP 36 HB3 0.26 0.07 -0.04 -0.04 3.23 3.48 1zbjA8 TRP 36 HD1 -0.05 0.01 0.03 -0.04 7.22 7.17 1zbjA8 TRP 36 HE1 -0.06 0.02 -0.00 -0.04 10.20 10.12 1zbjA8 TRP 36 HE3 0.00 0.12 -0.32 -0.04 7.59 7.36 1zbjA8 TRP 36 HZ2 -0.04 0.01 -0.03 -0.04 7.44 7.34 1zbjA8 TRP 36 HZ3 -0.04 0.02 -0.07 -0.04 7.13 7.01 1zbjA8 TRP 36 HH2 -0.03 0.01 -0.03 -0.04 7.19 7.09 1zbjA8 TRP 37 H 0.24 0.52 0.17 -0.55 7.97 8.35 1zbjA8 TRP 37 HA -0.00 0.08 0.80 -0.75 4.62 4.75 1zbjA8 TRP 37 HB2 -0.04 0.10 0.03 -0.04 3.23 3.29 1zbjA8 TRP 37 HB3 -0.10 0.12 0.09 -0.04 3.23 3.30 1zbjA8 TRP 37 HD1 0.01 -0.01 -0.03 -0.04 7.22 7.15 1zbjA8 TRP 37 HE1 0.01 -0.26 -0.18 -0.04 10.20 9.73 1zbjA8 TRP 37 HE3 0.01 0.02 -0.05 -0.04 7.59 7.53 1zbjA8 TRP 37 HZ2 0.01 0.04 -0.18 -0.04 7.44 7.27 1zbjA8 TRP 37 HZ3 0.05 -0.00 0.00 -0.04 7.13 7.14 1zbjA8 TRP 37 HH2 0.02 0.01 -0.03 -0.04 7.19 7.14 1zbjA8 GLU 38 H 0.01 0.20 0.22 -0.55 8.60 8.48 1zbjA8 GLU 38 HA -0.48 0.22 0.83 -0.75 4.29 4.11 1zbjA8 GLU 38 HB2 -0.18 -0.03 0.11 -0.04 2.09 1.95 1zbjA8 GLU 38 HB3 -0.14 -0.12 0.07 -0.04 1.99 1.75 1zbjA8 GLU 38 HG2 -0.15 0.04 -0.03 -0.04 2.34 2.15 1zbjA8 GLU 38 HG3 -0.41 0.04 0.03 -0.04 2.34 1.95 1zbjA8 ALA 39 H -0.20 0.26 0.30 -0.55 8.40 8.21 1zbjA8 ALA 39 HA -0.22 0.22 0.92 -0.75 4.34 4.50 1zbjA8 ALA 39 HB3 -0.37 0.04 -0.01 -0.04 1.41 1.03 1zbjA8 ARG 40 H -0.04 0.26 0.12 -0.55 8.46 8.25 1zbjA8 ARG 40 HA 0.02 0.25 0.95 -0.75 4.34 4.80 1zbjA8 ARG 40 HB2 -0.02 -0.02 -0.13 -0.04 1.90 1.69 1zbjA8 ARG 40 HB3 0.01 -0.05 -0.03 -0.04 1.80 1.70 1zbjA8 ARG 40 HG2 0.02 0.08 -0.17 -0.04 1.67 1.57 1zbjA8 ARG 40 HG3 0.01 0.03 -0.05 -0.04 1.67 1.62 1zbjA8 ARG 40 HD2 0.01 -0.04 -0.14 -0.04 3.22 3.01 1zbjA8 ARG 40 HD3 0.01 0.06 -0.12 -0.04 3.22 3.12 1zbjA8 SER 41 H 0.07 0.23 0.01 -0.55 8.46 8.21 1zbjA8 SER 41 HA 0.07 0.26 0.93 -0.75 4.49 5.00 1zbjA8 SER 41 HB2 0.05 -0.30 0.24 -0.04 3.95 3.90 1zbjA8 SER 41 HB3 -0.03 -0.16 0.15 -0.04 3.93 3.85 1zbjA8 LEU 42 H -0.07 0.32 0.25 -0.55 8.37 8.31 1zbjA8 LEU 42 HA -0.01 0.19 0.56 -0.75 4.35 4.34 1zbjA8 LEU 42 HB2 -0.03 0.03 0.04 -0.04 1.64 1.64 1zbjA8 LEU 42 HB3 -0.01 0.02 0.05 -0.04 1.64 1.66 1zbjA8 LEU 42 HG -0.05 -0.01 0.14 -0.04 1.64 1.67 1zbjA8 LEU 42 HD13 -0.12 -0.04 0.05 -0.04 0.93 0.78 1zbjA8 LEU 42 HD23 -0.02 -0.00 -0.10 -0.04 0.89 0.73 1zbjA8 THR 43 H -0.06 -0.12 -0.19 -0.55 8.28 7.36 1zbjA8 THR 43 HA -0.03 0.24 0.73 -0.75 4.39 4.57 1zbjA8 THR 43 HB -0.04 -0.11 0.17 -0.04 4.32 4.30 1zbjA8 THR 43 HG23 -0.04 0.03 0.02 -0.04 1.22 1.19 1zbjA8 THR 44 H -0.01 -0.02 0.10 -0.55 8.28 7.81 1zbjA8 THR 44 HA 0.02 0.22 0.63 -0.75 4.39 4.50 1zbjA8 THR 44 HB 0.04 0.07 0.03 -0.04 4.32 4.43 1zbjA8 THR 44 HG23 0.03 0.02 0.01 -0.04 1.22 1.24 1zbjA8 GLY 45 H 0.03 -0.15 0.04 -0.55 8.43 7.79 1zbjA8 GLY 45 HA2 0.03 0.28 0.35 -0.51 4.01 4.16 1zbjA8 GLY 45 HA3 0.02 0.22 0.72 -0.51 4.01 4.46 1zbjA8 GLU 46 H 0.07 -0.12 0.05 -0.55 8.60 8.05 1zbjA8 GLU 46 HA 0.07 0.12 0.54 -0.75 4.29 4.27 1zbjA8 GLU 46 HB2 0.16 -0.10 0.10 -0.04 2.09 2.21 1zbjA8 GLU 46 HB3 0.16 0.15 -0.03 -0.04 1.99 2.24 1zbjA8 GLU 46 HG2 0.07 0.07 -0.06 -0.04 2.34 2.38 1zbjA8 GLU 46 HG3 0.08 -0.10 -0.04 -0.04 2.34 2.24 1zbjA8 THR 47 H 0.07 0.12 0.24 -0.55 8.28 8.15 1zbjA8 THR 47 HA 0.04 0.36 0.87 -0.75 4.39 4.90 1zbjA8 THR 47 HB 0.06 -0.01 0.10 -0.04 4.32 4.42 1zbjA8 THR 47 HG23 -0.00 -0.04 0.08 -0.04 1.22 1.21 1zbjA8 GLY 48 H -0.01 0.26 0.31 -0.55 8.43 8.44 1zbjA8 GLY 48 HA2 0.13 0.18 0.45 -0.51 4.01 4.26 1zbjA8 GLY 48 HA3 0.10 0.03 0.24 -0.51 4.01 3.87 1zbjA8 TYR 49 H 0.23 0.30 0.23 -0.55 8.29 8.49 1zbjA8 TYR 49 HA 0.08 0.53 1.04 -0.75 4.56 5.46 1zbjA8 TYR 49 HB2 -0.09 0.01 0.11 -0.04 3.06 3.04 1zbjA8 TYR 49 HB3 0.13 -0.09 -0.01 -0.04 2.98 2.97 1zbjA8 TYR 49 HD2 0.10 -0.01 -0.18 -0.04 7.15 7.02 1zbjA8 TYR 49 HE2 0.06 0.00 -0.10 -0.04 6.85 6.77 1zbjA8 ILE 50 H 0.07 0.33 0.18 -0.55 8.25 8.27 1zbjA8 ILE 50 HA 0.10 0.15 0.97 -0.75 4.18 4.65 1zbjA8 ILE 50 HB -0.07 0.12 0.04 -0.04 1.89 1.94 1zbjA8 ILE 50 HG12 -0.05 -0.02 -0.14 -0.04 1.49 1.24 1zbjA8 ILE 50 HG13 -0.05 -0.02 -0.08 -0.04 1.21 1.02 1zbjA8 ILE 50 HG23 -0.50 -0.01 0.01 -0.04 0.93 0.39 1zbjA8 ILE 50 HD13 -0.13 0.01 -0.13 -0.04 0.88 0.60 1zbjA8 PRO 51 HA -0.08 0.45 0.73 -0.51 4.44 5.04 1zbjA8 PRO 51 HB2 -0.02 -0.09 0.05 -0.04 2.28 2.18 1zbjA8 PRO 51 HB3 -0.19 0.05 0.08 -0.04 2.02 1.92 1zbjA8 PRO 51 HG2 0.28 -0.00 0.04 -0.04 2.03 2.31 1zbjA8 PRO 51 HG3 0.18 0.05 0.05 -0.04 2.03 2.27 1zbjA8 PRO 51 HD2 -0.01 0.09 0.22 -0.04 3.68 3.94 1zbjA8 PRO 51 HD3 0.16 0.16 0.22 -0.04 3.65 4.15 1zbjA8 SER 52 H -0.08 0.20 0.12 -0.55 8.46 8.15 1zbjA8 SER 52 HA 0.24 0.23 0.89 -0.75 4.49 5.09 1zbjA8 SER 52 HB2 0.45 0.05 0.03 -0.04 3.95 4.43 1zbjA8 SER 52 HB3 0.16 0.01 0.17 -0.04 3.93 4.23 1zbjA8 ASN 53 H 0.09 0.15 -0.35 -0.55 8.53 7.87 1zbjA8 ASN 53 HA -0.05 0.29 0.94 -0.75 4.76 5.18 1zbjA8 ASN 53 HB2 -0.12 -0.08 0.01 -0.04 2.88 2.65 1zbjA8 ASN 53 HB3 -0.37 0.04 0.02 -0.04 2.79 2.43 1zbjA8 ASN 53 HD21 -0.14 -0.08 -0.05 -0.04 7.03 6.71 1zbjA8 ASN 53 HD22 -0.12 0.02 -0.01 -0.04 7.74 7.59 1zbjA8 TYR 54 H 0.23 0.09 -0.20 -0.55 8.29 7.85 1zbjA8 TYR 54 HA 0.08 0.24 0.74 -0.75 4.56 4.86 1zbjA8 TYR 54 HB2 0.21 -0.03 0.00 -0.04 3.06 3.20 1zbjA8 TYR 54 HB3 0.01 -0.06 0.21 -0.04 2.98 3.11 1zbjA8 TYR 54 HD2 0.12 -0.00 -0.00 -0.04 7.15 7.22 1zbjA8 TYR 54 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.80 1zbjA8 VAL 55 H 0.18 0.24 -0.15 -0.55 8.24 7.96 1zbjA8 VAL 55 HA 0.24 0.28 0.94 -0.75 4.13 4.83 1zbjA8 VAL 55 HB 0.23 0.08 -0.09 -0.04 2.12 2.30 1zbjA8 VAL 55 HG13 0.49 0.03 -0.08 -0.04 0.97 1.37 1zbjA8 VAL 55 HG23 0.25 -0.04 -0.12 -0.04 0.95 1.00 1zbjA8 ALA 56 H 0.12 0.28 0.21 -0.55 8.40 8.47 1zbjA8 ALA 56 HA 0.06 0.24 0.92 -0.75 4.34 4.80 1zbjA8 ALA 56 HB3 0.06 -0.01 -0.07 -0.04 1.41 1.36 1zbjA8 PRO 57 HA -0.06 0.17 0.89 -0.51 4.44 4.92 1zbjA8 PRO 57 HB2 -0.03 0.05 0.08 -0.04 2.28 2.34 1zbjA8 PRO 57 HB3 -0.05 0.03 0.03 -0.04 2.02 2.00 1zbjA8 PRO 57 HG2 0.00 0.01 0.12 -0.04 2.03 2.12 1zbjA8 PRO 57 HG3 0.00 0.04 0.02 -0.04 2.03 2.05 1zbjA8 PRO 57 HD2 0.02 0.08 0.20 -0.04 3.68 3.95 1zbjA8 PRO 57 HD3 0.03 0.21 0.11 -0.04 3.65 3.95 1zbjA8 VAL 58 H -0.04 0.21 0.14 -0.55 8.24 7.99 1zbjA8 VAL 58 HA -0.01 0.12 0.63 -0.75 4.13 4.11 1zbjA8 VAL 58 HB -0.01 -0.01 0.11 -0.04 2.12 2.17 1zbjA8 VAL 58 HG13 -0.00 0.01 -0.07 -0.04 0.97 0.87 1zbjA8 VAL 58 HG23 -0.03 0.03 -0.03 -0.04 0.95 0.88 1zbjA8 ASP 59 H -0.01 0.18 0.06 -0.55 8.40 8.08 1zbjA8 ASP 59 HA -0.02 0.30 0.72 -0.75 4.63 4.87 1zbjA8 ASP 59 HB2 -0.01 -0.01 0.06 -0.04 2.71 2.71 1zbjA8 ASP 59 HB3 -0.01 0.06 0.03 -0.04 2.70 2.73