============================================================================= 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 -2.240 5.606 1.142 -99.200 -91.000 TYR 8 0.840 0.614 -1.574 -14.417 -99.200 -91.000 TYR 10 0.840 5.945 -1.189 -7.783 -99.200 -91.000 PHE 20 1.000 -0.619 -4.941 -0.974 -99.200 -91.000 HIS 21 0.900 -4.548 -8.377 -9.210 -99.200 -91.000 PHE 26 1.000 -3.967 -1.010 -1.597 -99.200 -91.000 TRP 36 1.040 9.663 2.191 -1.032 -99.200 -91.000 TRP6 36 1.020 11.736 1.415 -0.248 -99.200 -91.000 TRP 37 1.040 4.815 6.600 4.237 -99.200 -91.000 TRP6 37 1.020 3.600 8.403 3.350 -99.200 -91.000 TYR 49 0.840 7.956 -0.725 4.726 -99.200 -91.000 TYR 54 0.840 1.948 4.561 -10.690 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zbjA12 VAL 1 HA 0.01 0.04 0.32 -0.75 4.13 3.75 1zbjA12 VAL 1 HB 0.02 0.00 -0.03 -0.04 2.12 2.07 1zbjA12 VAL 1 HG13 0.01 -0.00 0.06 -0.04 0.97 0.99 1zbjA12 VAL 1 HG23 0.02 -0.07 0.07 -0.04 0.95 0.93 1zbjA12 THR 2 H 0.04 0.13 0.03 -0.55 8.28 7.94 1zbjA12 THR 2 HA 0.07 0.22 0.89 -0.75 4.39 4.81 1zbjA12 THR 2 HB 0.07 -0.05 0.24 -0.04 4.32 4.53 1zbjA12 THR 2 HG23 0.04 0.01 -0.02 -0.04 1.22 1.21 1zbjA12 LEU 3 H 0.07 0.27 -0.14 -0.55 8.37 8.03 1zbjA12 LEU 3 HA 0.21 0.28 1.02 -0.75 4.35 5.10 1zbjA12 LEU 3 HB2 0.08 0.03 0.01 -0.04 1.64 1.71 1zbjA12 LEU 3 HB3 0.11 -0.01 0.11 -0.04 1.64 1.81 1zbjA12 LEU 3 HG 0.07 -0.14 -0.29 -0.04 1.64 1.24 1zbjA12 LEU 3 HD13 0.04 0.04 -0.02 -0.04 0.93 0.94 1zbjA12 LEU 3 HD23 0.05 0.01 -0.03 -0.04 0.89 0.87 1zbjA12 PHE 4 H 0.41 0.36 0.25 -0.55 8.34 8.81 1zbjA12 PHE 4 HA 0.11 0.15 0.89 -0.75 4.62 5.01 1zbjA12 PHE 4 HB2 0.23 -0.03 0.03 -0.04 3.15 3.34 1zbjA12 PHE 4 HB3 0.13 0.03 -0.10 -0.04 3.06 3.08 1zbjA12 PHE 4 HD2 0.02 0.01 -0.27 -0.04 7.28 7.00 1zbjA12 PHE 4 HE2 0.12 -0.01 -0.11 -0.04 7.38 7.34 1zbjA12 PHE 4 HZ 0.37 -0.01 -0.05 -0.04 7.32 7.59 1zbjA12 VAL 5 H 0.07 0.08 0.19 -0.55 8.24 8.03 1zbjA12 VAL 5 HA 0.25 0.29 1.00 -0.75 4.13 4.92 1zbjA12 VAL 5 HB 0.11 -0.02 0.07 -0.04 2.12 2.23 1zbjA12 VAL 5 HG13 0.08 0.04 -0.07 -0.04 0.97 0.97 1zbjA12 VAL 5 HG23 0.02 0.03 0.05 -0.04 0.95 1.02 1zbjA12 ALA 6 H 0.20 0.23 0.21 -0.55 8.40 8.49 1zbjA12 ALA 6 HA 0.20 0.24 0.74 -0.75 4.34 4.77 1zbjA12 ALA 6 HB3 0.25 -0.00 -0.12 -0.04 1.41 1.50 1zbjA12 LEU 7 H 0.30 0.22 0.21 -0.55 8.37 8.56 1zbjA12 LEU 7 HA 0.15 0.15 0.74 -0.75 4.35 4.64 1zbjA12 LEU 7 HB2 0.30 0.05 0.14 -0.04 1.64 2.09 1zbjA12 LEU 7 HB3 0.39 0.01 0.02 -0.04 1.64 2.03 1zbjA12 LEU 7 HG 0.11 0.01 0.01 -0.04 1.64 1.73 1zbjA12 LEU 7 HD13 0.10 0.01 -0.00 -0.04 0.93 1.00 1zbjA12 LEU 7 HD23 0.12 0.00 0.11 -0.04 0.89 1.08 1zbjA12 TYR 8 H 0.19 0.11 0.13 -0.55 8.29 8.17 1zbjA12 TYR 8 HA -0.02 0.19 0.87 -0.75 4.56 4.84 1zbjA12 TYR 8 HB2 -0.10 -0.06 -0.05 -0.04 3.06 2.81 1zbjA12 TYR 8 HB3 -0.27 0.09 -0.06 -0.04 2.98 2.70 1zbjA12 TYR 8 HD2 -0.08 0.12 -0.02 -0.04 7.15 7.13 1zbjA12 TYR 8 HE2 -0.06 -0.00 0.02 -0.04 6.85 6.77 1zbjA12 ASP 9 H -0.21 0.14 0.11 -0.55 8.40 7.89 1zbjA12 ASP 9 HA 0.12 0.16 0.53 -0.75 4.63 4.69 1zbjA12 ASP 9 HB2 0.02 0.10 -0.09 -0.04 2.71 2.71 1zbjA12 ASP 9 HB3 -0.09 -0.17 -0.11 -0.04 2.70 2.28 1zbjA12 TYR 10 H 0.21 0.11 0.06 -0.55 8.29 8.13 1zbjA12 TYR 10 HA 0.01 0.18 0.87 -0.75 4.56 4.86 1zbjA12 TYR 10 HB2 0.02 -0.04 0.03 -0.04 3.06 3.03 1zbjA12 TYR 10 HB3 0.00 0.04 0.05 -0.04 2.98 3.03 1zbjA12 TYR 10 HD2 -0.07 -0.00 -0.18 -0.04 7.15 6.85 1zbjA12 TYR 10 HE2 -0.13 -0.01 -0.04 -0.04 6.85 6.64 1zbjA12 GLU 11 H -0.02 0.20 0.03 -0.55 8.60 8.27 1zbjA12 GLU 11 HA 0.04 0.11 0.63 -0.75 4.29 4.33 1zbjA12 GLU 11 HB2 -0.01 -0.00 0.18 -0.04 2.09 2.21 1zbjA12 GLU 11 HB3 0.01 0.05 0.03 -0.04 1.99 2.04 1zbjA12 GLU 11 HG2 0.01 -0.02 -0.11 -0.04 2.34 2.17 1zbjA12 GLU 11 HG3 -0.01 0.00 -0.01 -0.04 2.34 2.28 1zbjA12 ALA 12 H 0.05 0.33 0.07 -0.55 8.40 8.31 1zbjA12 ALA 12 HA 0.01 0.15 0.82 -0.75 4.34 4.57 1zbjA12 ALA 12 HB3 -0.01 0.04 -0.14 -0.04 1.41 1.26 1zbjA12 ARG 13 H -0.03 0.12 0.04 -0.55 8.46 8.04 1zbjA12 ARG 13 HA -0.02 0.26 0.83 -0.75 4.34 4.65 1zbjA12 ARG 13 HB2 -0.01 -0.03 -0.04 -0.04 1.90 1.78 1zbjA12 ARG 13 HB3 -0.02 0.02 0.22 -0.04 1.80 1.97 1zbjA12 ARG 13 HG2 -0.01 0.05 -0.20 -0.04 1.67 1.47 1zbjA12 ARG 13 HG3 -0.01 -0.02 -0.04 -0.04 1.67 1.56 1zbjA12 ARG 13 HD2 -0.02 -0.02 0.06 -0.04 3.22 3.21 1zbjA12 ARG 13 HD3 -0.02 0.08 0.12 -0.04 3.22 3.35 1zbjA12 THR 14 H -0.05 0.02 -0.09 -0.55 8.28 7.60 1zbjA12 THR 14 HA -0.05 0.21 0.61 -0.75 4.39 4.41 1zbjA12 THR 14 HB -0.10 -0.21 0.17 -0.04 4.32 4.14 1zbjA12 THR 14 HG23 -0.08 -0.05 0.12 -0.04 1.22 1.16 1zbjA12 GLU 15 H -0.06 0.09 0.13 -0.55 8.60 8.21 1zbjA12 GLU 15 HA -0.04 0.33 0.93 -0.75 4.29 4.76 1zbjA12 GLU 15 HB2 -0.04 -0.05 0.10 -0.04 2.09 2.06 1zbjA12 GLU 15 HB3 -0.03 0.02 0.22 -0.04 1.99 2.16 1zbjA12 GLU 15 HG2 -0.02 0.03 0.05 -0.04 2.34 2.36 1zbjA12 GLU 15 HG3 -0.03 0.08 -0.21 -0.04 2.34 2.14 1zbjA12 ASP 16 H -0.08 -0.06 -0.13 -0.55 8.40 7.59 1zbjA12 ASP 16 HA -0.06 0.23 0.73 -0.75 4.63 4.78 1zbjA12 ASP 16 HB2 -0.16 -0.13 0.01 -0.04 2.71 2.38 1zbjA12 ASP 16 HB3 -0.26 -0.02 -0.05 -0.04 2.70 2.33 1zbjA12 ASP 17 H -0.12 -0.08 0.14 -0.55 8.40 7.79 1zbjA12 ASP 17 HA 0.01 -0.01 0.66 -0.75 4.63 4.54 1zbjA12 ASP 17 HB2 -0.11 -0.05 -0.02 -0.04 2.71 2.49 1zbjA12 ASP 17 HB3 -0.11 0.19 0.20 -0.04 2.70 2.94 1zbjA12 LEU 18 H 0.05 0.18 0.19 -0.55 8.37 8.24 1zbjA12 LEU 18 HA -0.05 0.25 0.71 -0.75 4.35 4.51 1zbjA12 LEU 18 HB2 -0.06 -0.03 -0.11 -0.04 1.64 1.40 1zbjA12 LEU 18 HB3 -0.26 0.03 0.00 -0.04 1.64 1.37 1zbjA12 LEU 18 HG -0.04 0.13 -0.21 -0.04 1.64 1.48 1zbjA12 LEU 18 HD13 -0.07 0.02 -0.06 -0.04 0.93 0.78 1zbjA12 LEU 18 HD23 -0.07 0.02 0.08 -0.04 0.89 0.87 1zbjA12 SER 19 H -0.12 0.23 0.19 -0.55 8.46 8.21 1zbjA12 SER 19 HA 0.09 0.36 1.22 -0.75 4.49 5.41 1zbjA12 SER 19 HB2 -0.01 0.00 0.17 -0.04 3.95 4.07 1zbjA12 SER 19 HB3 0.04 0.03 0.08 -0.04 3.93 4.04 1zbjA12 PHE 20 H 0.30 0.06 0.15 -0.55 8.34 8.30 1zbjA12 PHE 20 HA 0.15 0.24 0.85 -0.75 4.62 5.10 1zbjA12 PHE 20 HB2 0.15 -0.02 0.01 -0.04 3.15 3.25 1zbjA12 PHE 20 HB3 0.32 -0.09 0.11 -0.04 3.06 3.35 1zbjA12 PHE 20 HD2 0.20 0.01 -0.12 -0.04 7.28 7.33 1zbjA12 PHE 20 HE2 0.14 -0.07 -0.12 -0.04 7.38 7.28 1zbjA12 PHE 20 HZ 0.11 0.02 -0.12 -0.04 7.32 7.28 1zbjA12 HIS 21 H 0.50 0.24 0.07 -0.55 8.41 8.68 1zbjA12 HIS 21 HA 0.10 0.10 0.77 -0.75 4.63 4.85 1zbjA12 HIS 21 HB2 0.10 -0.06 -0.18 -0.04 3.26 3.07 1zbjA12 HIS 21 HB3 0.07 0.14 -0.17 -0.04 3.20 3.19 1zbjA12 HIS 21 HD2 0.02 0.05 -0.11 -0.04 6.97 6.89 1zbjA12 HIS 21 HE1 -0.02 0.00 0.00 -0.04 7.75 7.70 1zbjA12 LYS 22 H -0.15 0.10 -0.00 -0.55 8.42 7.80 1zbjA12 LYS 22 HA 0.13 0.02 0.17 -0.75 4.32 3.88 1zbjA12 LYS 22 HB2 0.00 0.28 -0.35 -0.04 1.87 1.76 1zbjA12 LYS 22 HB3 -0.10 -0.28 -0.31 -0.04 1.79 1.06 1zbjA12 LYS 22 HG2 -0.13 -0.09 0.12 -0.04 1.46 1.32 1zbjA12 LYS 22 HG3 -0.08 0.08 -0.03 -0.04 1.46 1.39 1zbjA12 LYS 22 HD2 -0.47 0.16 0.14 -0.04 1.69 1.47 1zbjA12 LYS 22 HD3 -0.47 -0.22 0.10 -0.04 1.68 1.04 1zbjA12 LYS 22 HE2 -0.35 -0.04 0.05 -0.04 2.99 2.62 1zbjA12 LYS 22 HE3 -0.17 0.03 0.04 -0.04 2.99 2.85 1zbjA12 GLY 23 H 0.14 0.21 0.21 -0.55 8.43 8.44 1zbjA12 GLY 23 HA2 0.07 0.02 0.42 -0.51 4.01 4.00 1zbjA12 GLY 23 HA3 0.06 0.11 0.67 -0.51 4.01 4.35 1zbjA12 GLU 24 H 0.06 0.10 0.23 -0.55 8.60 8.45 1zbjA12 GLU 24 HA -0.09 0.21 0.72 -0.75 4.29 4.37 1zbjA12 GLU 24 HB2 -0.06 0.16 -0.22 -0.04 2.09 1.92 1zbjA12 GLU 24 HB3 -0.87 -0.05 -0.07 -0.04 1.99 0.96 1zbjA12 GLU 24 HG2 -0.20 -0.12 0.08 -0.04 2.34 2.06 1zbjA12 GLU 24 HG3 -0.08 0.16 0.12 -0.04 2.34 2.51 1zbjA12 LYS 25 H -0.35 0.14 0.12 -0.55 8.42 7.79 1zbjA12 LYS 25 HA -0.09 0.34 1.05 -0.75 4.32 4.87 1zbjA12 LYS 25 HB2 -0.08 -0.05 0.02 -0.04 1.87 1.72 1zbjA12 LYS 25 HB3 -0.05 -0.00 0.05 -0.04 1.79 1.75 1zbjA12 LYS 25 HG2 0.02 0.01 0.01 -0.04 1.46 1.46 1zbjA12 LYS 25 HG3 0.02 0.14 0.09 -0.04 1.46 1.66 1zbjA12 LYS 25 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.57 1zbjA12 LYS 25 HD3 0.01 0.03 -0.05 -0.04 1.68 1.63 1zbjA12 LYS 25 HE2 0.00 0.08 -0.16 -0.04 2.99 2.87 1zbjA12 LYS 25 HE3 -0.04 -0.13 -0.31 -0.04 2.99 2.48 1zbjA12 PHE 26 H 0.20 0.40 0.24 -0.55 8.34 8.63 1zbjA12 PHE 26 HA 0.01 0.14 0.86 -0.75 4.62 4.88 1zbjA12 PHE 26 HB2 0.04 -0.00 0.01 -0.04 3.15 3.15 1zbjA12 PHE 26 HB3 -0.14 -0.02 0.00 -0.04 3.06 2.86 1zbjA12 PHE 26 HD2 -0.08 0.12 -0.22 -0.04 7.28 7.06 1zbjA12 PHE 26 HE2 -0.34 -0.04 -0.20 -0.04 7.38 6.75 1zbjA12 PHE 26 HZ -0.04 0.04 -0.13 -0.04 7.32 7.15 1zbjA12 GLN 27 H 0.10 0.11 0.18 -0.55 8.47 8.31 1zbjA12 GLN 27 HA 0.07 0.29 1.01 -0.75 4.36 4.98 1zbjA12 GLN 27 HB2 0.04 0.12 0.13 -0.04 2.15 2.40 1zbjA12 GLN 27 HB3 0.01 -0.05 0.02 -0.04 2.02 1.97 1zbjA12 GLN 27 HG2 0.02 0.01 0.07 -0.04 2.40 2.45 1zbjA12 GLN 27 HG3 0.03 -0.07 0.22 -0.04 2.39 2.52 1zbjA12 GLN 27 HE21 0.02 -0.00 0.04 -0.04 6.97 6.99 1zbjA12 GLN 27 HE22 0.03 -0.01 -0.00 -0.04 7.69 7.66 1zbjA12 ILE 28 H 0.01 0.23 0.23 -0.55 8.25 8.16 1zbjA12 ILE 28 HA -0.19 0.17 0.92 -0.75 4.18 4.34 1zbjA12 ILE 28 HB 0.06 0.06 -0.00 -0.04 1.89 1.96 1zbjA12 ILE 28 HG12 -0.05 0.01 -0.09 -0.04 1.49 1.32 1zbjA12 ILE 28 HG13 -0.12 0.01 -0.26 -0.04 1.21 0.80 1zbjA12 ILE 28 HG23 0.02 0.03 0.11 -0.04 0.93 1.05 1zbjA12 ILE 28 HD13 -0.13 0.02 0.01 -0.04 0.88 0.74 1zbjA12 LEU 29 H -0.15 0.19 0.09 -0.55 8.37 7.96 1zbjA12 LEU 29 HA -0.06 0.22 0.83 -0.75 4.35 4.59 1zbjA12 LEU 29 HB2 -0.05 -0.02 -0.28 -0.04 1.64 1.24 1zbjA12 LEU 29 HB3 -0.06 -0.16 0.06 -0.04 1.64 1.43 1zbjA12 LEU 29 HG -0.03 0.08 0.03 -0.04 1.64 1.68 1zbjA12 LEU 29 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.78 1zbjA12 LEU 29 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 1zbjA12 ASN 30 H -0.13 0.05 0.18 -0.55 8.53 8.08 1zbjA12 ASN 30 HA -0.14 0.20 0.65 -0.75 4.76 4.72 1zbjA12 ASN 30 HB2 -0.08 0.03 0.12 -0.04 2.88 2.90 1zbjA12 ASN 30 HB3 -0.16 -0.11 0.12 -0.04 2.79 2.59 1zbjA12 ASN 30 HD21 -0.02 -0.00 0.03 -0.04 7.03 7.00 1zbjA12 ASN 30 HD22 0.02 0.03 0.02 -0.04 7.74 7.77 1zbjA12 SER 31 H -0.24 0.15 0.04 -0.55 8.46 7.88 1zbjA12 SER 31 HA -0.96 0.11 0.59 -0.75 4.49 3.46 1zbjA12 SER 31 HB2 -0.36 0.07 -0.20 -0.04 3.95 3.43 1zbjA12 SER 31 HB3 -0.24 0.01 0.05 -0.04 3.93 3.72 1zbjA12 SER 32 H -0.31 0.01 -0.04 -0.55 8.46 7.57 1zbjA12 SER 32 HA -0.08 0.20 0.60 -0.75 4.49 4.46 1zbjA12 SER 32 HB2 0.05 -0.09 0.15 -0.04 3.95 4.02 1zbjA12 SER 32 HB3 0.03 0.09 0.11 -0.04 3.93 4.12 1zbjA12 GLU 33 H 0.15 0.04 -0.05 -0.55 8.60 8.21 1zbjA12 GLU 33 HA 0.33 0.12 0.36 -0.75 4.29 4.34 1zbjA12 GLU 33 HB2 0.08 0.01 0.16 -0.04 2.09 2.29 1zbjA12 GLU 33 HB3 0.08 0.20 0.14 -0.04 1.99 2.38 1zbjA12 GLU 33 HG2 0.03 0.05 -0.35 -0.04 2.34 2.04 1zbjA12 GLU 33 HG3 0.05 -0.09 -0.06 -0.04 2.34 2.20 1zbjA12 GLY 34 H 0.62 0.09 -0.07 -0.55 8.43 8.53 1zbjA12 GLY 34 HA2 -0.05 0.27 0.85 -0.51 4.01 4.56 1zbjA12 GLY 34 HA3 0.00 -0.06 0.34 -0.51 4.01 3.79 1zbjA12 ASP 35 H -0.46 0.02 0.15 -0.55 8.40 7.57 1zbjA12 ASP 35 HA -0.51 0.29 0.99 -0.75 4.63 4.64 1zbjA12 ASP 35 HB2 -0.89 -0.01 0.05 -0.04 2.71 1.82 1zbjA12 ASP 35 HB3 -1.73 0.00 -0.04 -0.04 2.70 0.90 1zbjA12 TRP 36 H -0.47 0.03 0.14 -0.55 7.97 7.12 1zbjA12 TRP 36 HA -0.26 0.34 0.72 -0.75 4.62 4.67 1zbjA12 TRP 36 HB2 0.34 -0.03 -0.04 -0.04 3.23 3.46 1zbjA12 TRP 36 HB3 0.01 0.01 -0.40 -0.04 3.23 2.80 1zbjA12 TRP 36 HD1 -0.15 0.03 -0.30 -0.04 7.22 6.77 1zbjA12 TRP 36 HE1 -0.08 0.05 -0.08 -0.04 10.20 10.05 1zbjA12 TRP 36 HE3 0.27 -0.01 -0.00 -0.04 7.59 7.80 1zbjA12 TRP 36 HZ2 -0.02 0.04 -0.02 -0.04 7.44 7.39 1zbjA12 TRP 36 HZ3 -0.01 0.02 -0.00 -0.04 7.13 7.10 1zbjA12 TRP 36 HH2 -0.01 0.03 -0.01 -0.04 7.19 7.16 1zbjA12 TRP 37 H -0.01 0.59 0.25 -0.55 7.97 8.25 1zbjA12 TRP 37 HA -0.29 0.10 0.86 -0.75 4.62 4.54 1zbjA12 TRP 37 HB2 -0.12 0.09 0.05 -0.04 3.23 3.21 1zbjA12 TRP 37 HB3 -0.18 0.05 0.14 -0.04 3.23 3.21 1zbjA12 TRP 37 HD1 -0.11 0.06 -0.23 -0.04 7.22 6.90 1zbjA12 TRP 37 HE1 -0.05 -0.46 -0.20 -0.04 10.20 9.45 1zbjA12 TRP 37 HE3 0.17 0.03 -0.03 -0.04 7.59 7.72 1zbjA12 TRP 37 HZ2 -0.01 0.03 -0.14 -0.04 7.44 7.27 1zbjA12 TRP 37 HZ3 0.15 0.03 -0.02 -0.04 7.13 7.24 1zbjA12 TRP 37 HH2 0.02 0.04 -0.04 -0.04 7.19 7.17 1zbjA12 GLU 38 H -0.07 0.05 0.18 -0.55 8.60 8.22 1zbjA12 GLU 38 HA -0.11 0.23 0.65 -0.75 4.29 4.30 1zbjA12 GLU 38 HB2 -0.09 -0.12 0.13 -0.04 2.09 1.98 1zbjA12 GLU 38 HB3 -0.03 0.04 -0.05 -0.04 1.99 1.91 1zbjA12 GLU 38 HG2 0.08 0.02 -0.12 -0.04 2.34 2.28 1zbjA12 GLU 38 HG3 -0.28 -0.02 -0.19 -0.04 2.34 1.82 1zbjA12 ALA 39 H 0.00 0.12 0.21 -0.55 8.40 8.19 1zbjA12 ALA 39 HA -0.12 0.32 0.77 -0.75 4.34 4.56 1zbjA12 ALA 39 HB3 -0.25 0.02 -0.05 -0.04 1.41 1.09 1zbjA12 ARG 40 H 0.02 0.26 0.08 -0.55 8.46 8.27 1zbjA12 ARG 40 HA 0.12 0.30 0.92 -0.75 4.34 4.93 1zbjA12 ARG 40 HB2 0.03 -0.03 0.01 -0.04 1.90 1.86 1zbjA12 ARG 40 HB3 0.05 0.03 0.04 -0.04 1.80 1.87 1zbjA12 ARG 40 HG2 0.07 0.07 -0.12 -0.04 1.67 1.65 1zbjA12 ARG 40 HG3 0.04 -0.05 -0.14 -0.04 1.67 1.48 1zbjA12 ARG 40 HD2 0.03 0.05 -0.11 -0.04 3.22 3.15 1zbjA12 ARG 40 HD3 0.03 0.00 -0.09 -0.04 3.22 3.12 1zbjA12 SER 41 H 0.24 0.59 0.36 -0.55 8.46 9.10 1zbjA12 SER 41 HA 0.09 0.19 0.65 -0.75 4.49 4.67 1zbjA12 SER 41 HB2 0.45 0.18 0.23 -0.04 3.95 4.77 1zbjA12 SER 41 HB3 0.16 -0.38 0.14 -0.04 3.93 3.82 1zbjA12 LEU 42 H -0.01 0.32 0.27 -0.55 8.37 8.40 1zbjA12 LEU 42 HA 0.02 0.20 0.72 -0.75 4.35 4.54 1zbjA12 LEU 42 HB2 0.00 0.03 0.17 -0.04 1.64 1.80 1zbjA12 LEU 42 HB3 0.01 0.04 0.07 -0.04 1.64 1.72 1zbjA12 LEU 42 HG -0.03 -0.05 -0.01 -0.04 1.64 1.51 1zbjA12 LEU 42 HD13 -0.01 0.00 0.02 -0.04 0.93 0.90 1zbjA12 LEU 42 HD23 -0.02 0.08 0.05 -0.04 0.89 0.96 1zbjA12 THR 43 H 0.03 -0.17 -0.31 -0.55 8.28 7.27 1zbjA12 THR 43 HA -0.00 0.28 0.87 -0.75 4.39 4.78 1zbjA12 THR 43 HB 0.02 -0.12 0.11 -0.04 4.32 4.29 1zbjA12 THR 43 HG23 -0.01 0.03 -0.05 -0.04 1.22 1.14 1zbjA12 THR 44 H 0.04 -0.13 0.05 -0.55 8.28 7.70 1zbjA12 THR 44 HA 0.00 0.25 0.77 -0.75 4.39 4.66 1zbjA12 THR 44 HB 0.01 -0.11 0.07 -0.04 4.32 4.25 1zbjA12 THR 44 HG23 -0.03 0.03 -0.09 -0.04 1.22 1.09 1zbjA12 GLY 45 H 0.06 -0.13 0.05 -0.55 8.43 7.86 1zbjA12 GLY 45 HA2 0.04 0.21 0.33 -0.51 4.01 4.08 1zbjA12 GLY 45 HA3 0.02 0.18 0.70 -0.51 4.01 4.40 1zbjA12 GLU 46 H 0.10 0.01 0.27 -0.55 8.60 8.43 1zbjA12 GLU 46 HA 0.05 0.24 0.78 -0.75 4.29 4.60 1zbjA12 GLU 46 HB2 -0.01 -0.08 -0.18 -0.04 2.09 1.78 1zbjA12 GLU 46 HB3 -0.01 0.04 -0.03 -0.04 1.99 1.95 1zbjA12 GLU 46 HG2 -0.00 0.02 0.04 -0.04 2.34 2.35 1zbjA12 GLU 46 HG3 0.02 0.09 0.17 -0.04 2.34 2.57 1zbjA12 THR 47 H 0.09 0.28 0.21 -0.55 8.28 8.30 1zbjA12 THR 47 HA 0.26 0.50 1.09 -0.75 4.39 5.49 1zbjA12 THR 47 HB 0.10 0.02 0.02 -0.04 4.32 4.42 1zbjA12 THR 47 HG23 0.09 -0.04 -0.08 -0.04 1.22 1.14 1zbjA12 GLY 48 H 0.26 0.27 0.29 -0.55 8.43 8.70 1zbjA12 GLY 48 HA2 0.22 0.22 0.68 -0.51 4.01 4.62 1zbjA12 GLY 48 HA3 0.34 -0.00 0.26 -0.51 4.01 4.09 1zbjA12 TYR 49 H 0.33 0.12 0.10 -0.55 8.29 8.30 1zbjA12 TYR 49 HA 0.09 0.37 0.48 -0.75 4.56 4.74 1zbjA12 TYR 49 HB2 -0.05 -0.08 0.11 -0.04 3.06 3.00 1zbjA12 TYR 49 HB3 0.02 -0.02 -0.08 -0.04 2.98 2.87 1zbjA12 TYR 49 HD2 0.35 -0.07 -0.11 -0.04 7.15 7.28 1zbjA12 TYR 49 HE2 0.17 -0.01 -0.05 -0.04 6.85 6.93 1zbjA12 ILE 50 H -0.01 0.59 0.35 -0.55 8.25 8.64 1zbjA12 ILE 50 HA -0.16 0.19 0.92 -0.75 4.18 4.38 1zbjA12 ILE 50 HB -0.19 0.06 0.02 -0.04 1.89 1.74 1zbjA12 ILE 50 HG12 -0.35 0.03 -0.06 -0.04 1.49 1.08 1zbjA12 ILE 50 HG13 -0.12 -0.07 0.06 -0.04 1.21 1.04 1zbjA12 ILE 50 HG23 -0.18 0.05 -0.27 -0.04 0.93 0.49 1zbjA12 ILE 50 HD13 -0.27 0.00 -0.15 -0.04 0.88 0.42 1zbjA12 PRO 51 HA 0.04 0.33 0.67 -0.51 4.44 4.97 1zbjA12 PRO 51 HB2 0.07 -0.04 -0.00 -0.04 2.28 2.27 1zbjA12 PRO 51 HB3 0.30 0.04 0.02 -0.04 2.02 2.35 1zbjA12 PRO 51 HG2 -0.09 0.02 0.07 -0.04 2.03 1.99 1zbjA12 PRO 51 HG3 -0.17 0.06 0.04 -0.04 2.03 1.92 1zbjA12 PRO 51 HD2 -0.25 0.11 0.21 -0.04 3.68 3.71 1zbjA12 PRO 51 HD3 -0.35 0.18 0.20 -0.04 3.65 3.64 1zbjA12 SER 52 H -0.26 0.38 0.20 -0.55 8.46 8.23 1zbjA12 SER 52 HA 0.02 0.15 0.76 -0.75 4.49 4.67 1zbjA12 SER 52 HB2 -0.46 0.02 0.11 -0.04 3.95 3.58 1zbjA12 SER 52 HB3 -0.38 0.05 0.21 -0.04 3.93 3.77 1zbjA12 ASN 53 H 0.07 0.23 -0.53 -0.55 8.53 7.76 1zbjA12 ASN 53 HA -0.01 0.28 0.93 -0.75 4.76 5.20 1zbjA12 ASN 53 HB2 0.09 -0.07 -0.03 -0.04 2.88 2.82 1zbjA12 ASN 53 HB3 0.19 0.03 -0.04 -0.04 2.79 2.93 1zbjA12 ASN 53 HD21 -0.02 0.02 0.19 -0.04 7.03 7.18 1zbjA12 ASN 53 HD22 -0.02 0.00 0.06 -0.04 7.74 7.75 1zbjA12 TYR 54 H 0.17 0.10 -0.01 -0.55 8.29 7.99 1zbjA12 TYR 54 HA 0.02 0.27 0.85 -0.75 4.56 4.94 1zbjA12 TYR 54 HB2 0.07 -0.00 0.06 -0.04 3.06 3.14 1zbjA12 TYR 54 HB3 0.07 -0.08 0.23 -0.04 2.98 3.15 1zbjA12 TYR 54 HD2 0.08 -0.15 -0.08 -0.04 7.15 6.96 1zbjA12 TYR 54 HE2 0.04 -0.00 -0.02 -0.04 6.85 6.82 1zbjA12 VAL 55 H 0.01 0.10 -0.22 -0.55 8.24 7.59 1zbjA12 VAL 55 HA 0.00 0.24 0.80 -0.75 4.13 4.41 1zbjA12 VAL 55 HB -0.15 0.08 -0.03 -0.04 2.12 1.98 1zbjA12 VAL 55 HG13 -0.58 -0.02 0.07 -0.04 0.97 0.40 1zbjA12 VAL 55 HG23 0.06 -0.05 -0.03 -0.04 0.95 0.89 1zbjA12 ALA 56 H -0.09 0.08 -0.00 -0.55 8.40 7.84 1zbjA12 ALA 56 HA -0.06 0.17 0.56 -0.75 4.34 4.25 1zbjA12 ALA 56 HB3 -0.02 0.01 -0.07 -0.04 1.41 1.29 1zbjA12 PRO 57 HA -0.07 0.10 0.53 -0.51 4.44 4.50 1zbjA12 PRO 57 HB2 -0.03 0.07 0.01 -0.04 2.28 2.28 1zbjA12 PRO 57 HB3 -0.08 0.05 0.11 -0.04 2.02 2.06 1zbjA12 PRO 57 HG2 -0.03 0.02 0.07 -0.04 2.03 2.05 1zbjA12 PRO 57 HG3 -0.06 0.02 0.05 -0.04 2.03 2.00 1zbjA12 PRO 57 HD2 -0.05 0.11 0.12 -0.04 3.68 3.82 1zbjA12 PRO 57 HD3 -0.10 0.08 -0.01 -0.04 3.65 3.59 1zbjA12 VAL 58 H -0.01 0.23 0.26 -0.55 8.24 8.17 1zbjA12 VAL 58 HA -0.01 0.14 0.87 -0.75 4.13 4.38 1zbjA12 VAL 58 HB 0.00 -0.10 0.09 -0.04 2.12 2.07 1zbjA12 VAL 58 HG13 -0.00 0.02 -0.25 -0.04 0.97 0.70 1zbjA12 VAL 58 HG23 0.01 0.04 -0.02 -0.04 0.95 0.94 1zbjA12 ASP 59 H 0.00 0.06 0.06 -0.55 8.40 7.98 1zbjA12 ASP 59 HA 0.01 0.35 0.85 -0.75 4.63 5.08 1zbjA12 ASP 59 HB2 0.00 -0.01 0.08 -0.04 2.71 2.75 1zbjA12 ASP 59 HB3 0.00 0.04 0.06 -0.04 2.70 2.76