============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 3 1.000 4.578 -8.019 -1.148 -99.200 -91.000 TYR 17 0.840 -4.582 11.422 -1.561 -99.200 -91.000 TYR 18 0.840 -4.908 8.593 9.451 -99.200 -91.000 PHE 20 1.000 -8.839 8.357 -0.117 -99.200 -91.000 PHE 36 1.000 -3.263 7.199 -2.950 -99.200 -91.000 TRP 41 1.040 -8.945 10.125 -8.743 -99.200 -91.000 TRP6 41 1.020 -7.847 9.338 -6.809 -99.200 -91.000 PHE 47 1.000 1.659 9.286 0.073 -99.200 -91.000 HIS 61 0.900 -9.866 -22.168 1.525 -99.200 -91.000 HIS 62 0.900 -5.406 -19.057 9.764 -99.200 -91.000 HIS 63 0.900 -1.117 -24.267 4.337 -99.200 -91.000 HIS 64 0.900 -4.734 -26.166 9.627 -99.200 -91.000 HIS 65 0.900 0.958 -24.325 14.016 -99.200 -91.000 HIS 66 0.900 7.795 -25.189 9.861 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz2A5 MET 1 HA 0.05 -0.12 0.21 -0.75 4.52 3.91 2jz2A5 MET 1 HB2 0.05 -0.02 0.03 -0.04 2.15 2.17 2jz2A5 MET 1 HB3 0.08 -0.01 0.01 -0.04 2.03 2.07 2jz2A5 MET 1 HG2 0.06 -0.02 -0.08 -0.04 2.63 2.54 2jz2A5 MET 1 HG3 0.09 0.18 -0.29 -0.04 2.56 2.50 2jz2A5 MET 1 HE3 0.03 -0.00 0.06 -0.04 2.10 2.16 2jz2A5 ILE 2 H 0.04 0.04 0.07 -0.55 8.25 7.85 2jz2A5 ILE 2 HA -0.04 0.11 0.53 -0.75 4.18 4.02 2jz2A5 ILE 2 HB -0.00 -0.08 0.02 -0.04 1.89 1.78 2jz2A5 ILE 2 HG12 -0.03 0.03 -0.07 -0.04 1.49 1.37 2jz2A5 ILE 2 HG13 0.01 -0.02 0.05 -0.04 1.21 1.20 2jz2A5 ILE 2 HG23 -0.11 0.00 -0.16 -0.04 0.93 0.62 2jz2A5 ILE 2 HD13 -0.01 0.02 -0.02 -0.04 0.88 0.82 2jz2A5 PHE 3 H -0.43 0.19 0.18 -0.55 8.34 7.72 2jz2A5 PHE 3 HA -0.00 0.15 0.81 -0.75 4.62 4.83 2jz2A5 PHE 3 HB2 -0.00 0.06 0.06 -0.04 3.15 3.22 2jz2A5 PHE 3 HB3 -0.00 0.06 -0.14 -0.04 3.06 2.93 2jz2A5 PHE 3 HD2 -0.00 0.27 -0.14 -0.04 7.28 7.37 2jz2A5 PHE 3 HE2 0.00 0.04 -0.08 -0.04 7.38 7.30 2jz2A5 PHE 3 HZ 0.00 -0.02 -0.04 -0.04 7.32 7.23 2jz2A5 PRO 4 HA -0.02 0.03 0.30 -0.51 4.44 4.24 2jz2A5 PRO 4 HB2 0.07 0.05 0.08 -0.04 2.28 2.43 2jz2A5 PRO 4 HB3 0.02 0.18 0.00 -0.04 2.02 2.18 2jz2A5 PRO 4 HG2 0.06 0.07 0.12 -0.04 2.03 2.24 2jz2A5 PRO 4 HG3 0.04 -0.18 0.11 -0.04 2.03 1.96 2jz2A5 PRO 4 HD2 0.19 0.15 0.20 -0.04 3.68 4.18 2jz2A5 PRO 4 HD3 0.12 0.12 0.21 -0.04 3.65 4.06 2jz2A5 GLY 5 H -0.07 0.69 0.34 -0.55 8.43 8.85 2jz2A5 GLY 5 HA2 -0.02 -0.01 0.33 -0.51 4.01 3.80 2jz2A5 GLY 5 HA3 0.06 0.16 0.78 -0.51 4.01 4.50 2jz2A5 ALA 6 H -0.34 0.29 -0.01 -0.55 8.40 7.80 2jz2A5 ALA 6 HA -0.29 0.12 0.62 -0.75 4.34 4.04 2jz2A5 ALA 6 HB3 -1.05 0.02 0.06 -0.04 1.41 0.40 2jz2A5 THR 7 H -0.11 0.16 0.17 -0.55 8.28 7.95 2jz2A5 THR 7 HA -0.07 0.26 0.81 -0.75 4.39 4.64 2jz2A5 THR 7 HB -0.02 -0.02 0.09 -0.04 4.32 4.32 2jz2A5 THR 7 HG23 0.00 -0.00 -0.15 -0.04 1.22 1.02 2jz2A5 VAL 8 H -0.07 0.86 0.37 -0.55 8.24 8.85 2jz2A5 VAL 8 HA -0.04 0.19 0.92 -0.75 4.13 4.44 2jz2A5 VAL 8 HB -0.05 -0.03 -0.26 -0.04 2.12 1.75 2jz2A5 VAL 8 HG13 -0.10 -0.01 -0.40 -0.04 0.97 0.43 2jz2A5 VAL 8 HG23 -0.08 -0.01 -0.19 -0.04 0.95 0.63 2jz2A5 ARG 9 H -0.01 0.88 0.25 -0.55 8.46 9.03 2jz2A5 ARG 9 HA 0.06 0.22 1.05 -0.75 4.34 4.92 2jz2A5 ARG 9 HB2 0.02 -0.03 -0.04 -0.04 1.90 1.81 2jz2A5 ARG 9 HB3 0.01 0.07 0.11 -0.04 1.80 1.95 2jz2A5 ARG 9 HG2 0.02 -0.06 -0.52 -0.04 1.67 1.07 2jz2A5 ARG 9 HG3 0.00 0.11 -0.24 -0.04 1.67 1.51 2jz2A5 ARG 9 HD2 -0.04 0.03 -0.10 -0.04 3.22 3.07 2jz2A5 ARG 9 HD3 -0.02 -0.04 -0.09 -0.04 3.22 3.03 2jz2A5 VAL 10 H 0.12 0.63 0.27 -0.55 8.24 8.70 2jz2A5 VAL 10 HA -0.08 0.10 0.60 -0.75 4.13 3.99 2jz2A5 VAL 10 HB 0.18 0.25 0.19 -0.04 2.12 2.70 2jz2A5 VAL 10 HG13 -0.19 -0.05 -0.16 -0.04 0.97 0.52 2jz2A5 VAL 10 HG23 0.07 -0.00 -0.00 -0.04 0.95 0.98 2jz2A5 THR 11 H 0.01 0.76 0.39 -0.55 8.28 8.89 2jz2A5 THR 11 HA 0.38 0.19 0.65 -0.75 4.39 4.85 2jz2A5 THR 11 HB 0.06 0.04 -0.08 -0.04 4.32 4.30 2jz2A5 THR 11 HG23 0.14 -0.02 0.03 -0.04 1.22 1.34 2jz2A5 ASN 12 H 0.03 0.08 -0.08 -0.55 8.53 8.01 2jz2A5 ASN 12 HA -0.09 0.15 0.82 -0.75 4.76 4.89 2jz2A5 ASN 12 HB2 -0.02 0.04 0.12 -0.04 2.88 2.98 2jz2A5 ASN 12 HB3 -0.01 -0.05 0.14 -0.04 2.79 2.84 2jz2A5 ASN 12 HD21 0.04 -0.01 0.00 -0.04 7.03 7.02 2jz2A5 ASN 12 HD22 0.03 0.04 -0.01 -0.04 7.74 7.75 2jz2A5 VAL 13 H -0.30 0.23 0.18 -0.55 8.24 7.80 2jz2A5 VAL 13 HA -1.14 0.16 0.24 -0.75 4.13 2.63 2jz2A5 VAL 13 HB -0.26 -0.04 0.04 -0.04 2.12 1.82 2jz2A5 VAL 13 HG13 -0.27 0.01 0.02 -0.04 0.97 0.70 2jz2A5 VAL 13 HG23 -0.61 0.02 0.07 -0.04 0.95 0.39 2jz2A5 ASP 14 H -0.11 -0.05 -0.37 -0.55 8.40 7.33 2jz2A5 ASP 14 HA -0.03 0.11 0.38 -0.75 4.63 4.34 2jz2A5 ASP 14 HB2 -0.02 -0.00 0.05 -0.04 2.71 2.70 2jz2A5 ASP 14 HB3 0.01 -0.06 0.01 -0.04 2.70 2.61 2jz2A5 ASP 15 H 0.02 0.20 -0.36 -0.55 8.40 7.72 2jz2A5 ASP 15 HA 0.12 0.12 0.46 -0.75 4.63 4.59 2jz2A5 ASP 15 HB2 0.18 -0.02 0.02 -0.04 2.71 2.86 2jz2A5 ASP 15 HB3 0.15 0.10 -0.02 -0.04 2.70 2.90 2jz2A5 THR 16 H 0.17 0.11 0.15 -0.55 8.28 8.16 2jz2A5 THR 16 HA 0.04 0.22 0.45 -0.75 4.39 4.35 2jz2A5 THR 16 HB -0.12 -0.04 0.06 -0.04 4.32 4.18 2jz2A5 THR 16 HG23 -0.12 0.01 0.02 -0.04 1.22 1.09 2jz2A5 TYR 17 H 0.34 0.01 -0.19 -0.55 8.29 7.90 2jz2A5 TYR 17 HA 0.43 0.19 0.49 -0.75 4.56 4.91 2jz2A5 TYR 17 HB2 0.21 -0.02 0.05 -0.04 3.06 3.26 2jz2A5 TYR 17 HB3 0.20 -0.02 0.18 -0.04 2.98 3.30 2jz2A5 TYR 17 HD2 -0.41 -0.04 -0.01 -0.04 7.15 6.65 2jz2A5 TYR 17 HE2 -0.27 0.01 -0.05 -0.04 6.85 6.50 2jz2A5 TYR 18 H 0.24 0.24 -0.99 -0.55 8.29 7.24 2jz2A5 TYR 18 HA 0.05 0.22 0.35 -0.75 4.56 4.43 2jz2A5 TYR 18 HB2 0.03 0.21 -0.09 -0.04 3.06 3.17 2jz2A5 TYR 18 HB3 0.01 0.06 0.08 -0.04 2.98 3.09 2jz2A5 TYR 18 HD2 -0.01 0.03 -0.11 -0.04 7.15 7.02 2jz2A5 TYR 18 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.75 2jz2A5 ARG 19 H 0.03 0.44 0.41 -0.55 8.46 8.80 2jz2A5 ARG 19 HA -0.32 0.02 0.30 -0.75 4.34 3.58 2jz2A5 ARG 19 HB2 -0.39 -0.08 0.04 -0.04 1.90 1.44 2jz2A5 ARG 19 HB3 -0.35 0.25 0.33 -0.04 1.80 1.99 2jz2A5 ARG 19 HG2 -0.31 0.03 -0.63 -0.04 1.67 0.73 2jz2A5 ARG 19 HG3 -1.13 -0.04 -0.24 -0.04 1.67 0.22 2jz2A5 ARG 19 HD2 -0.35 0.03 -0.06 -0.04 3.22 2.80 2jz2A5 ARG 19 HD3 -0.58 -0.02 -0.09 -0.04 3.22 2.49 2jz2A5 PHE 20 H 0.16 0.34 0.17 -0.55 8.34 8.46 2jz2A5 PHE 20 HA 0.11 0.10 0.46 -0.75 4.62 4.53 2jz2A5 PHE 20 HB2 0.32 0.03 0.16 -0.04 3.15 3.62 2jz2A5 PHE 20 HB3 0.40 -0.01 0.02 -0.04 3.06 3.43 2jz2A5 PHE 20 HD2 0.12 -0.02 0.03 -0.04 7.28 7.36 2jz2A5 PHE 20 HE2 -0.17 0.04 -0.05 -0.04 7.38 7.16 2jz2A5 PHE 20 HZ -0.20 0.00 -0.05 -0.04 7.32 7.03 2jz2A5 GLU 21 H 0.36 0.18 0.22 -0.55 8.60 8.82 2jz2A5 GLU 21 HA 0.13 0.26 1.12 -0.75 4.29 5.05 2jz2A5 GLU 21 HB2 0.10 -0.03 0.14 -0.04 2.09 2.27 2jz2A5 GLU 21 HB3 0.06 0.01 -0.10 -0.04 1.99 1.91 2jz2A5 GLU 21 HG2 0.04 -0.02 -0.15 -0.04 2.34 2.17 2jz2A5 GLU 21 HG3 0.06 0.06 -0.34 -0.04 2.34 2.09 2jz2A5 GLY 22 H 0.00 0.72 0.34 -0.55 8.43 8.95 2jz2A5 GLY 22 HA2 0.00 0.19 1.04 -0.51 4.01 4.73 2jz2A5 GLY 22 HA3 -0.27 -0.03 0.15 -0.51 4.01 3.35 2jz2A5 LEU 23 H -0.14 0.71 0.34 -0.55 8.37 8.74 2jz2A5 LEU 23 HA -0.09 0.28 0.83 -0.75 4.35 4.62 2jz2A5 LEU 23 HB2 -0.08 -0.02 0.13 -0.04 1.64 1.63 2jz2A5 LEU 23 HB3 -0.07 0.04 -0.12 -0.04 1.64 1.44 2jz2A5 LEU 23 HG -0.03 -0.03 -0.10 -0.04 1.64 1.44 2jz2A5 LEU 23 HD13 -0.02 0.00 -0.04 -0.04 0.93 0.82 2jz2A5 LEU 23 HD23 -0.04 0.04 -0.22 -0.04 0.89 0.63 2jz2A5 VAL 24 H -0.12 0.74 0.23 -0.55 8.24 8.53 2jz2A5 VAL 24 HA -0.09 0.18 0.66 -0.75 4.13 4.13 2jz2A5 VAL 24 HB -0.14 -0.05 0.21 -0.04 2.12 2.10 2jz2A5 VAL 24 HG13 -0.06 -0.04 -0.40 -0.04 0.97 0.44 2jz2A5 VAL 24 HG23 -0.12 0.06 -0.11 -0.04 0.95 0.74 2jz2A5 GLN 25 H -0.08 0.89 0.42 -0.55 8.47 9.16 2jz2A5 GLN 25 HA -0.05 0.08 0.48 -0.75 4.36 4.12 2jz2A5 GLN 25 HB2 -0.07 0.01 0.06 -0.04 2.15 2.11 2jz2A5 GLN 25 HB3 -0.06 -0.06 0.13 -0.04 2.02 1.99 2jz2A5 GLN 25 HG2 -0.05 -0.03 -0.05 -0.04 2.40 2.23 2jz2A5 GLN 25 HG3 -0.04 0.00 -0.15 -0.04 2.39 2.17 2jz2A5 GLN 25 HE21 -0.03 0.01 0.00 -0.04 6.97 6.91 2jz2A5 GLN 25 HE22 -0.03 -0.01 -0.00 -0.04 7.69 7.61 2jz2A5 ARG 26 H -0.04 0.15 0.04 -0.55 8.46 8.06 2jz2A5 ARG 26 HA -0.01 0.12 0.61 -0.75 4.34 4.30 2jz2A5 ARG 26 HB2 -0.01 0.09 -0.03 -0.04 1.90 1.91 2jz2A5 ARG 26 HB3 -0.02 0.17 -0.17 -0.04 1.80 1.74 2jz2A5 ARG 26 HG2 -0.03 -0.12 -0.09 -0.04 1.67 1.38 2jz2A5 ARG 26 HG3 -0.02 -0.05 -0.13 -0.04 1.67 1.42 2jz2A5 ARG 26 HD2 -0.02 0.04 -0.10 -0.04 3.22 3.10 2jz2A5 ARG 26 HD3 -0.02 0.06 -0.12 -0.04 3.22 3.10 2jz2A5 VAL 27 H 0.00 0.21 0.12 -0.55 8.24 8.03 2jz2A5 VAL 27 HA -0.00 0.13 0.90 -0.75 4.13 4.40 2jz2A5 VAL 27 HB 0.02 0.02 0.11 -0.04 2.12 2.23 2jz2A5 VAL 27 HG13 0.02 -0.01 -0.03 -0.04 0.97 0.90 2jz2A5 VAL 27 HG23 0.01 0.05 -0.22 -0.04 0.95 0.75 2jz2A5 SER 28 H 0.01 0.83 0.08 -0.55 8.46 8.82 2jz2A5 SER 28 HA 0.00 0.22 0.81 -0.75 4.49 4.77 2jz2A5 SER 28 HB2 -0.01 0.00 -0.27 -0.04 3.95 3.63 2jz2A5 SER 28 HB3 0.00 -0.10 0.03 -0.04 3.93 3.82 2jz2A5 ASP 29 H 0.01 0.18 -0.15 -0.55 8.40 7.89 2jz2A5 ASP 29 HA 0.01 -0.01 0.36 -0.75 4.63 4.24 2jz2A5 ASP 29 HB2 0.01 0.04 0.10 -0.04 2.71 2.81 2jz2A5 ASP 29 HB3 0.01 0.03 0.10 -0.04 2.70 2.80 2jz2A5 GLY 30 H 0.02 0.10 -0.04 -0.55 8.43 7.96 2jz2A5 GLY 30 HA2 0.02 -0.06 0.45 -0.51 4.01 3.91 2jz2A5 GLY 30 HA3 0.02 0.29 0.96 -0.51 4.01 4.76 2jz2A5 LYS 31 H 0.01 0.69 -0.28 -0.55 8.42 8.29 2jz2A5 LYS 31 HA 0.04 0.14 1.08 -0.75 4.32 4.83 2jz2A5 LYS 31 HB2 0.00 0.09 0.06 -0.04 1.87 1.98 2jz2A5 LYS 31 HB3 0.00 0.01 0.05 -0.04 1.79 1.81 2jz2A5 LYS 31 HG2 0.02 -0.07 -0.22 -0.04 1.46 1.15 2jz2A5 LYS 31 HG3 0.00 0.02 -0.05 -0.04 1.46 1.39 2jz2A5 LYS 31 HD2 -0.00 -0.01 -0.12 -0.04 1.69 1.52 2jz2A5 LYS 31 HD3 0.03 0.01 -0.23 -0.04 1.68 1.45 2jz2A5 LYS 31 HE2 0.02 -0.03 -0.09 -0.04 2.99 2.85 2jz2A5 LYS 31 HE3 0.00 0.01 -0.07 -0.04 2.99 2.89 2jz2A5 ALA 32 H 0.03 0.90 0.27 -0.55 8.40 9.05 2jz2A5 ALA 32 HA -0.00 0.16 0.59 -0.75 4.34 4.34 2jz2A5 ALA 32 HB3 0.01 0.02 -0.22 -0.04 1.41 1.18 2jz2A5 ALA 33 H -0.03 0.63 0.24 -0.55 8.40 8.69 2jz2A5 ALA 33 HA -0.06 0.06 0.72 -0.75 4.34 4.31 2jz2A5 ALA 33 HB3 -0.06 -0.01 0.04 -0.04 1.41 1.34 2jz2A5 VAL 34 H -0.07 0.64 0.23 -0.55 8.24 8.49 2jz2A5 VAL 34 HA -0.17 0.21 0.71 -0.75 4.13 4.12 2jz2A5 VAL 34 HB -0.11 0.08 0.16 -0.04 2.12 2.21 2jz2A5 VAL 34 HG13 -0.56 -0.01 -0.31 -0.04 0.97 0.05 2jz2A5 VAL 34 HG23 0.08 0.00 -0.18 -0.04 0.95 0.81 2jz2A5 LEU 35 H -0.22 0.91 0.34 -0.55 8.37 8.86 2jz2A5 LEU 35 HA -0.22 0.18 1.00 -0.75 4.35 4.56 2jz2A5 LEU 35 HB2 -0.12 -0.03 0.04 -0.04 1.64 1.48 2jz2A5 LEU 35 HB3 -0.12 -0.03 0.21 -0.04 1.64 1.65 2jz2A5 LEU 35 HG -0.12 0.10 -0.25 -0.04 1.64 1.33 2jz2A5 LEU 35 HD13 -0.14 0.01 -0.20 -0.04 0.93 0.56 2jz2A5 LEU 35 HD23 -0.08 -0.00 -0.07 -0.04 0.89 0.70 2jz2A5 PHE 36 H -0.14 0.79 0.37 -0.55 8.34 8.81 2jz2A5 PHE 36 HA 0.03 0.11 0.72 -0.75 4.62 4.73 2jz2A5 PHE 36 HB2 -0.28 -0.05 0.12 -0.04 3.15 2.89 2jz2A5 PHE 36 HB3 0.24 0.02 -0.04 -0.04 3.06 3.24 2jz2A5 PHE 36 HD2 -0.01 0.08 -0.08 -0.04 7.28 7.22 2jz2A5 PHE 36 HE2 -0.01 0.01 -0.08 -0.04 7.38 7.25 2jz2A5 PHE 36 HZ 0.15 -0.03 -0.05 -0.04 7.32 7.35 2jz2A5 GLU 37 H 0.25 0.28 0.18 -0.55 8.60 8.76 2jz2A5 GLU 37 HA 0.06 0.23 0.96 -0.75 4.29 4.78 2jz2A5 GLU 37 HB2 0.02 0.00 -0.16 -0.04 2.09 1.92 2jz2A5 GLU 37 HB3 0.08 0.02 0.17 -0.04 1.99 2.22 2jz2A5 GLU 37 HG2 0.03 0.06 -0.01 -0.04 2.34 2.37 2jz2A5 GLU 37 HG3 0.03 -0.01 -0.03 -0.04 2.34 2.29 2jz2A5 ASN 38 H 0.28 0.78 0.05 -0.55 8.53 9.09 2jz2A5 ASN 38 HA 0.20 0.16 0.77 -0.75 4.76 5.14 2jz2A5 ASN 38 HB2 0.36 0.04 -0.13 -0.04 2.88 3.11 2jz2A5 ASN 38 HB3 0.48 -0.04 0.11 -0.04 2.79 3.30 2jz2A5 ASN 38 HD21 -0.03 -0.02 0.01 -0.04 7.03 6.95 2jz2A5 ASN 38 HD22 0.05 0.01 0.00 -0.04 7.74 7.76 2jz2A5 GLY 39 H 0.12 0.20 -0.03 -0.55 8.43 8.18 2jz2A5 GLY 39 HA2 0.08 0.06 0.35 -0.51 4.01 3.99 2jz2A5 GLY 39 HA3 0.10 0.04 0.44 -0.51 4.01 4.08 2jz2A5 ASN 40 H 0.13 0.20 0.34 -0.55 8.53 8.65 2jz2A5 ASN 40 HA 0.07 0.18 0.78 -0.75 4.76 5.04 2jz2A5 ASN 40 HB2 0.07 -0.02 0.09 -0.04 2.88 2.97 2jz2A5 ASN 40 HB3 0.11 0.01 0.08 -0.04 2.79 2.95 2jz2A5 ASN 40 HD21 0.10 -0.00 -0.12 -0.04 7.03 6.97 2jz2A5 ASN 40 HD22 0.05 -0.01 0.02 -0.04 7.74 7.76 2jz2A5 TRP 41 H 0.28 0.28 -0.02 -0.55 7.97 7.97 2jz2A5 TRP 41 HA 0.01 0.14 0.64 -0.75 4.62 4.66 2jz2A5 TRP 41 HB2 0.01 -0.02 0.05 -0.04 3.23 3.23 2jz2A5 TRP 41 HB3 0.01 0.10 0.12 -0.04 3.23 3.42 2jz2A5 TRP 41 HD1 -0.00 0.01 0.01 -0.04 7.22 7.19 2jz2A5 TRP 41 HE1 -0.01 -0.00 -0.05 -0.04 10.20 10.10 2jz2A5 TRP 41 HE3 0.01 -0.06 -0.29 -0.04 7.59 7.21 2jz2A5 TRP 41 HZ2 -0.02 -0.00 -0.11 -0.04 7.44 7.27 2jz2A5 TRP 41 HZ3 -0.13 -0.04 -0.21 -0.04 7.13 6.71 2jz2A5 TRP 41 HH2 -0.32 -0.01 -0.11 -0.04 7.19 6.70 2jz2A5 ASP 42 H -0.76 0.27 0.21 -0.55 8.40 7.57 2jz2A5 ASP 42 HA -0.64 0.22 0.54 -0.75 4.63 3.99 2jz2A5 ASP 42 HB2 -0.23 0.04 0.09 -0.04 2.71 2.57 2jz2A5 ASP 42 HB3 -0.15 0.04 -0.18 -0.04 2.70 2.37 2jz2A5 LYS 43 H -0.46 0.45 0.22 -0.55 8.42 8.08 2jz2A5 LYS 43 HA -0.32 0.11 0.73 -0.75 4.32 4.08 2jz2A5 LYS 43 HB2 -0.74 0.10 -0.24 -0.04 1.87 0.95 2jz2A5 LYS 43 HB3 -0.43 -0.06 -0.03 -0.04 1.79 1.23 2jz2A5 LYS 43 HG2 -0.01 -0.01 -0.34 -0.04 1.46 1.06 2jz2A5 LYS 43 HG3 -0.07 0.03 0.01 -0.04 1.46 1.39 2jz2A5 LYS 43 HD2 0.30 0.02 -0.05 -0.04 1.69 1.92 2jz2A5 LYS 43 HD3 0.25 -0.04 -0.09 -0.04 1.68 1.76 2jz2A5 LYS 43 HE2 0.03 -0.02 -0.10 -0.04 2.99 2.87 2jz2A5 LYS 43 HE3 0.08 0.03 -0.04 -0.04 2.99 3.01 2jz2A5 LEU 44 H -0.13 0.20 0.13 -0.55 8.37 8.02 2jz2A5 LEU 44 HA -0.13 0.24 0.95 -0.75 4.35 4.66 2jz2A5 LEU 44 HB2 -0.11 0.01 0.01 -0.04 1.64 1.51 2jz2A5 LEU 44 HB3 -0.09 0.00 0.17 -0.04 1.64 1.68 2jz2A5 LEU 44 HG -0.09 -0.04 -0.31 -0.04 1.64 1.16 2jz2A5 LEU 44 HD13 -0.11 0.02 -0.32 -0.04 0.93 0.49 2jz2A5 LEU 44 HD23 -0.07 0.00 -0.06 -0.04 0.89 0.73 2jz2A5 VAL 45 H -0.12 0.87 0.31 -0.55 8.24 8.75 2jz2A5 VAL 45 HA -0.16 0.15 0.99 -0.75 4.13 4.35 2jz2A5 VAL 45 HB 0.08 -0.01 0.09 -0.04 2.12 2.25 2jz2A5 VAL 45 HG13 -0.60 0.02 -0.10 -0.04 0.97 0.25 2jz2A5 VAL 45 HG23 -0.02 0.00 -0.23 -0.04 0.95 0.67 2jz2A5 THR 46 H -0.21 0.18 0.12 -0.55 8.28 7.83 2jz2A5 THR 46 HA -0.11 0.04 0.83 -0.75 4.39 4.39 2jz2A5 THR 46 HB -0.12 0.01 0.07 -0.04 4.32 4.24 2jz2A5 THR 46 HG23 -0.04 0.01 -0.17 -0.04 1.22 0.98 2jz2A5 PHE 47 H 0.05 0.84 0.47 -0.55 8.34 9.15 2jz2A5 PHE 47 HA 0.02 0.18 0.84 -0.75 4.62 4.90 2jz2A5 PHE 47 HB2 -0.01 0.07 0.04 -0.04 3.15 3.21 2jz2A5 PHE 47 HB3 0.03 -0.15 0.19 -0.04 3.06 3.09 2jz2A5 PHE 47 HD2 0.01 -0.00 -0.00 -0.04 7.28 7.25 2jz2A5 PHE 47 HE2 0.22 -0.02 -0.04 -0.04 7.38 7.51 2jz2A5 PHE 47 HZ 0.13 -0.05 -0.05 -0.04 7.32 7.31 2jz2A5 ARG 48 H 0.25 0.10 0.17 -0.55 8.46 8.43 2jz2A5 ARG 48 HA 0.07 0.24 1.17 -0.75 4.34 5.06 2jz2A5 ARG 48 HB2 0.08 -0.08 0.11 -0.04 1.90 1.97 2jz2A5 ARG 48 HB3 0.05 0.03 0.28 -0.04 1.80 2.11 2jz2A5 ARG 48 HG2 0.05 0.10 -0.01 -0.04 1.67 1.77 2jz2A5 ARG 48 HG3 0.09 -0.06 -0.07 -0.04 1.67 1.59 2jz2A5 ARG 48 HD2 0.04 0.02 0.03 -0.04 3.22 3.27 2jz2A5 ARG 48 HD3 0.04 0.04 -0.01 -0.04 3.22 3.25 2jz2A5 LEU 49 H 0.04 0.70 0.23 -0.55 8.37 8.79 2jz2A5 LEU 49 HA 0.02 0.13 0.37 -0.75 4.35 4.12 2jz2A5 LEU 49 HB2 0.02 0.01 0.10 -0.04 1.64 1.73 2jz2A5 LEU 49 HB3 0.02 0.07 0.02 -0.04 1.64 1.70 2jz2A5 LEU 49 HG 0.02 -0.03 -0.43 -0.04 1.64 1.16 2jz2A5 LEU 49 HD13 0.02 0.02 0.00 -0.04 0.93 0.93 2jz2A5 LEU 49 HD23 0.01 0.01 -0.19 -0.04 0.89 0.68 2jz2A5 SER 50 H 0.03 0.09 -0.02 -0.55 8.46 8.02 2jz2A5 SER 50 HA 0.02 0.20 0.44 -0.75 4.49 4.39 2jz2A5 SER 50 HB2 0.02 0.05 0.06 -0.04 3.95 4.04 2jz2A5 SER 50 HB3 0.02 0.03 0.10 -0.04 3.93 4.03 2jz2A5 GLU 51 H 0.03 0.09 -0.86 -0.55 8.60 7.31 2jz2A5 GLU 51 HA -0.01 0.11 0.47 -0.75 4.29 4.11 2jz2A5 GLU 51 HB2 -0.02 0.16 -0.02 -0.04 2.09 2.17 2jz2A5 GLU 51 HB3 -0.08 -0.07 0.11 -0.04 1.99 1.90 2jz2A5 GLU 51 HG2 0.09 -0.08 0.02 -0.04 2.34 2.33 2jz2A5 GLU 51 HG3 0.20 -0.08 0.11 -0.04 2.34 2.52 2jz2A5 LEU 52 H 0.00 0.32 -0.47 -0.55 8.37 7.68 2jz2A5 LEU 52 HA -0.03 0.20 0.62 -0.75 4.35 4.39 2jz2A5 LEU 52 HB2 -0.01 0.06 0.02 -0.04 1.64 1.67 2jz2A5 LEU 52 HB3 -0.03 -0.03 -0.21 -0.04 1.64 1.32 2jz2A5 LEU 52 HG 0.01 0.14 -0.13 -0.04 1.64 1.62 2jz2A5 LEU 52 HD13 -0.00 -0.02 -0.25 -0.04 0.93 0.62 2jz2A5 LEU 52 HD23 -0.08 0.01 -0.35 -0.04 0.89 0.42 2jz2A5 GLU 53 H -0.00 0.73 0.26 -0.55 8.60 9.04 2jz2A5 GLU 53 HA 0.01 0.16 0.93 -0.75 4.29 4.63 2jz2A5 GLU 53 HB2 0.02 0.00 -0.01 -0.04 2.09 2.06 2jz2A5 GLU 53 HB3 0.02 -0.01 0.13 -0.04 1.99 2.09 2jz2A5 GLU 53 HG2 0.02 -0.04 -0.05 -0.04 2.34 2.23 2jz2A5 GLU 53 HG3 0.01 0.17 -0.27 -0.04 2.34 2.22 2jz2A5 ALA 54 H -0.00 0.16 0.05 -0.55 8.40 8.06 2jz2A5 ALA 54 HA -0.04 0.06 0.57 -0.75 4.34 4.18 2jz2A5 ALA 54 HB3 -0.01 0.01 0.05 -0.04 1.41 1.43 2jz2A5 VAL 55 H -0.02 0.46 0.31 -0.55 8.24 8.43 2jz2A5 VAL 55 HA 0.01 0.09 0.56 -0.75 4.13 4.02 2jz2A5 VAL 55 HB 0.00 0.07 -0.03 -0.04 2.12 2.12 2jz2A5 VAL 55 HG13 0.01 -0.04 0.07 -0.04 0.97 0.96 2jz2A5 VAL 55 HG23 -0.00 0.04 -0.18 -0.04 0.95 0.77 2jz2A5 LYS 56 H 0.01 0.04 0.11 -0.55 8.42 8.03 2jz2A5 LYS 56 HA 0.03 0.11 0.47 -0.75 4.32 4.17 2jz2A5 LYS 56 HB2 0.03 0.08 0.05 -0.04 1.87 1.99 2jz2A5 LYS 56 HB3 0.02 -0.04 0.10 -0.04 1.79 1.84 2jz2A5 LYS 56 HG2 0.01 -0.08 0.09 -0.04 1.46 1.44 2jz2A5 LYS 56 HG3 0.02 0.06 -0.13 -0.04 1.46 1.37 2jz2A5 LYS 56 HD2 0.02 0.04 -0.03 -0.04 1.69 1.67 2jz2A5 LYS 56 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2jz2A5 LYS 56 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.93 2jz2A5 LYS 56 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2jz2A5 PRO 57 HA 0.05 0.02 0.47 -0.51 4.44 4.47 2jz2A5 PRO 57 HB2 0.05 0.06 -0.02 -0.04 2.28 2.33 2jz2A5 PRO 57 HB3 0.06 -0.01 0.13 -0.04 2.02 2.16 2jz2A5 PRO 57 HG2 0.06 0.01 0.08 -0.04 2.03 2.14 2jz2A5 PRO 57 HG3 0.07 0.07 0.09 -0.04 2.03 2.22 2jz2A5 PRO 57 HD2 0.05 0.05 0.18 -0.04 3.68 3.92 2jz2A5 PRO 57 HD3 0.05 0.20 0.23 -0.04 3.65 4.08 2jz2A5 ILE 58 H 0.04 0.06 0.14 -0.55 8.25 7.94 2jz2A5 ILE 58 HA 0.02 0.07 0.34 -0.75 4.18 3.86 2jz2A5 ILE 58 HB 0.02 -0.02 -0.06 -0.04 1.89 1.79 2jz2A5 ILE 58 HG12 0.02 0.02 0.03 -0.04 1.49 1.53 2jz2A5 ILE 58 HG13 0.03 0.04 0.08 -0.04 1.21 1.31 2jz2A5 ILE 58 HG23 0.01 0.02 -0.02 -0.04 0.93 0.91 2jz2A5 ILE 58 HD13 0.04 -0.02 0.09 -0.04 0.88 0.95 2jz2A5 LEU 59 H 0.01 0.11 0.11 -0.55 8.37 8.05 2jz2A5 LEU 59 HA 0.01 0.09 0.44 -0.75 4.35 4.14 2jz2A5 LEU 59 HB2 -0.02 0.02 -0.00 -0.04 1.64 1.60 2jz2A5 LEU 59 HB3 0.00 0.04 0.06 -0.04 1.64 1.70 2jz2A5 LEU 59 HG -0.02 0.01 0.20 -0.04 1.64 1.80 2jz2A5 LEU 59 HD13 -0.01 0.00 0.02 -0.04 0.93 0.90 2jz2A5 LEU 59 HD23 0.00 -0.02 0.10 -0.04 0.89 0.93 2jz2A5 GLU 60 H 0.01 0.23 0.11 -0.55 8.60 8.41 2jz2A5 GLU 60 HA -0.07 0.21 0.93 -0.75 4.29 4.61 2jz2A5 GLU 60 HB2 0.06 -0.15 0.22 -0.04 2.09 2.18 2jz2A5 GLU 60 HB3 0.07 0.01 0.06 -0.04 1.99 2.08 2jz2A5 GLU 60 HG2 0.02 0.02 -0.24 -0.04 2.34 2.09 2jz2A5 GLU 60 HG3 0.02 0.16 -0.22 -0.04 2.34 2.26 2jz2A5 HIS 61 H 0.09 0.23 0.17 -0.55 8.41 8.36 2jz2A5 HIS 61 HA 0.06 0.14 0.62 -0.75 4.63 4.69 2jz2A5 HIS 61 HB2 0.02 -0.03 -0.01 -0.04 3.26 3.20 2jz2A5 HIS 61 HB3 0.03 0.03 -0.10 -0.04 3.20 3.12 2jz2A5 HIS 61 HD2 0.01 -0.07 -0.21 -0.04 6.97 6.67 2jz2A5 HIS 61 HE1 0.01 -0.02 0.00 -0.04 7.75 7.70 2jz2A5 HIS 62 H 0.21 0.17 0.04 -0.55 8.41 8.29 2jz2A5 HIS 62 HA 0.09 0.12 0.67 -0.75 4.63 4.75 2jz2A5 HIS 62 HB2 0.06 -0.01 0.08 -0.04 3.26 3.36 2jz2A5 HIS 62 HB3 0.09 -0.02 0.18 -0.04 3.20 3.40 2jz2A5 HIS 62 HD2 0.16 -0.06 -0.09 -0.04 6.97 6.94 2jz2A5 HIS 62 HE1 0.07 -0.01 -0.02 -0.04 7.75 7.75 2jz2A5 HIS 63 H 0.03 0.28 0.20 -0.55 8.41 8.37 2jz2A5 HIS 63 HA -0.21 0.01 0.50 -0.75 4.63 4.18 2jz2A5 HIS 63 HB2 -0.07 0.01 0.12 -0.04 3.26 3.29 2jz2A5 HIS 63 HB3 -0.09 0.03 0.04 -0.04 3.20 3.14 2jz2A5 HIS 63 HD2 -0.12 -0.02 0.01 -0.04 6.97 6.79 2jz2A5 HIS 63 HE1 -0.04 -0.01 -0.02 -0.04 7.75 7.63 2jz2A5 HIS 64 H -0.75 0.04 0.16 -0.55 8.41 7.31 2jz2A5 HIS 64 HA -0.15 0.07 0.35 -0.75 4.63 4.14 2jz2A5 HIS 64 HB2 -0.34 0.00 0.10 -0.04 3.26 2.99 2jz2A5 HIS 64 HB3 -0.31 -0.01 0.12 -0.04 3.20 2.96 2jz2A5 HIS 64 HD2 0.03 0.07 -0.08 -0.04 6.97 6.94 2jz2A5 HIS 64 HE1 -0.05 -0.02 0.02 -0.04 7.75 7.66 2jz2A5 HIS 65 H -0.06 0.04 0.14 -0.55 8.41 8.00 2jz2A5 HIS 65 HA 0.05 0.10 0.36 -0.75 4.63 4.39 2jz2A5 HIS 65 HB2 0.06 -0.02 0.11 -0.04 3.26 3.38 2jz2A5 HIS 65 HB3 0.05 0.01 0.12 -0.04 3.20 3.33 2jz2A5 HIS 65 HD2 0.02 -0.01 0.05 -0.04 6.97 6.98 2jz2A5 HIS 65 HE1 -0.00 -0.01 -0.06 -0.04 7.75 7.63 2jz2A5 HIS 66 H 0.29 0.10 0.07 -0.55 8.41 8.32 2jz2A5 HIS 66 HA 0.06 0.16 0.30 -0.75 4.63 4.39 2jz2A5 HIS 66 HB2 0.07 0.03 0.08 -0.04 3.26 3.40 2jz2A5 HIS 66 HB3 0.09 -0.01 0.09 -0.04 3.20 3.33 2jz2A5 HIS 66 HD2 0.05 -0.01 0.02 -0.04 6.97 6.98 2jz2A5 HIS 66 HE1 0.02 -0.00 0.01 -0.04 7.75 7.73