============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 16 0.900 44.143 17.908 32.490 -99.200 -91.000 TRP 20 1.040 32.372 21.803 43.897 -99.200 -91.000 TRP6 20 1.020 34.058 20.265 43.213 -99.200 -91.000 TYR 24 0.840 32.719 32.959 45.870 -99.200 -91.000 TYR 27 0.840 43.472 39.300 53.916 -99.200 -91.000 TYR 32 0.840 41.713 26.269 41.581 -99.200 -91.000 PHE 38 1.000 43.986 14.351 34.379 -99.200 -91.000 HIS 60 0.900 44.680 39.138 42.936 -99.200 -91.000 TRP 61 1.040 39.114 33.688 44.264 -99.200 -91.000 TRP6 61 1.020 38.869 32.816 46.447 -99.200 -91.000 HIS 76 0.900 54.069 6.458 35.739 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z3rJ1 ALA -4 HA -0.01 -0.04 0.16 -0.75 4.34 3.69 2z3rJ1 ALA -4 HB3 -0.00 -0.02 0.00 -0.04 1.41 1.35 2z3rJ1 MET -3 H -0.01 0.12 0.06 -0.55 8.47 8.09 2z3rJ1 MET -3 HA -0.01 0.02 0.50 -0.75 4.52 4.27 2z3rJ1 MET -3 HB2 -0.01 -0.04 0.09 -0.04 2.15 2.16 2z3rJ1 MET -3 HB3 -0.01 -0.00 0.06 -0.04 2.03 2.04 2z3rJ1 MET -3 HG2 -0.02 0.13 -0.08 -0.04 2.63 2.62 2z3rJ1 MET -3 HG3 -0.03 -0.09 0.09 -0.04 2.56 2.49 2z3rJ1 MET -3 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.04 2z3rJ1 ALA -2 H -0.02 0.07 0.15 -0.55 8.40 8.05 2z3rJ1 ALA -2 HA -0.02 0.06 0.39 -0.75 4.34 4.01 2z3rJ1 ALA -2 HB3 -0.03 0.01 0.10 -0.04 1.41 1.44 2z3rJ1 ILE -1 H -0.02 0.07 0.17 -0.55 8.25 7.93 2z3rJ1 ILE -1 HA -0.02 0.18 0.58 -0.75 4.18 4.17 2z3rJ1 ILE -1 HB -0.01 0.02 0.09 -0.04 1.89 1.95 2z3rJ1 ILE -1 HG12 -0.01 -0.00 -0.18 -0.04 1.49 1.26 2z3rJ1 ILE -1 HG13 -0.00 -0.01 -0.01 -0.04 1.21 1.15 2z3rJ1 ILE -1 HG23 -0.01 0.02 0.03 -0.04 0.93 0.94 2z3rJ1 ILE -1 HD13 -0.01 -0.03 0.02 -0.04 0.88 0.82 2z3rJ1 SER 0 H -0.02 0.05 0.03 -0.55 8.46 7.97 2z3rJ1 SER 0 HA -0.03 0.16 0.79 -0.75 4.49 4.66 2z3rJ1 SER 0 HB2 -0.02 -0.02 0.10 -0.04 3.95 3.97 2z3rJ1 SER 0 HB3 -0.02 0.01 -0.05 -0.04 3.93 3.84 2z3rJ1 ILE 1 H -0.06 0.26 0.12 -0.55 8.25 8.01 2z3rJ1 ILE 1 HA -0.07 0.17 0.84 -0.75 4.18 4.36 2z3rJ1 ILE 1 HB -0.14 -0.04 0.04 -0.04 1.89 1.71 2z3rJ1 ILE 1 HG12 -0.07 0.06 -0.05 -0.04 1.49 1.38 2z3rJ1 ILE 1 HG13 -0.06 -0.02 -0.78 -0.04 1.21 0.31 2z3rJ1 ILE 1 HG23 -0.16 -0.01 -0.15 -0.04 0.93 0.57 2z3rJ1 ILE 1 HD13 -0.09 -0.01 -0.09 -0.04 0.88 0.64 2z3rJ1 THR 2 H -0.07 0.26 0.13 -0.55 8.28 8.05 2z3rJ1 THR 2 HA -0.10 0.23 0.85 -0.75 4.39 4.61 2z3rJ1 THR 2 HB 0.05 0.05 -0.01 -0.04 4.32 4.38 2z3rJ1 THR 2 HG23 0.00 -0.04 -0.29 -0.04 1.22 0.85 2z3rJ1 CYS 3 H -0.04 0.42 0.23 -0.55 8.50 8.57 2z3rJ1 CYS 3 HA -0.19 0.16 0.34 -0.75 4.58 4.13 2z3rJ1 CYS 3 HB2 -0.73 0.01 0.01 -0.04 2.97 2.22 2z3rJ1 CYS 3 HB3 -0.84 0.14 -0.11 -0.04 2.97 2.12 2z3rJ1 PRO 4 HA 0.06 0.10 0.46 -0.51 4.44 4.55 2z3rJ1 PRO 4 HB2 0.10 0.08 0.11 -0.04 2.28 2.54 2z3rJ1 PRO 4 HB3 0.06 -0.01 0.09 -0.04 2.02 2.12 2z3rJ1 PRO 4 HG2 0.25 0.12 -0.15 -0.04 2.03 2.21 2z3rJ1 PRO 4 HG3 0.11 0.03 0.07 -0.04 2.03 2.19 2z3rJ1 PRO 4 HD2 0.04 -0.05 0.04 -0.04 3.68 3.67 2z3rJ1 PRO 4 HD3 -0.02 0.32 0.18 -0.04 3.65 4.09 2z3rJ1 PRO 5 HA 0.31 0.08 0.54 -0.51 4.44 4.87 2z3rJ1 PRO 5 HB2 0.06 0.03 -0.03 -0.04 2.28 2.31 2z3rJ1 PRO 5 HB3 0.06 0.02 0.07 -0.04 2.02 2.12 2z3rJ1 PRO 5 HG2 0.02 0.01 0.07 -0.04 2.03 2.09 2z3rJ1 PRO 5 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 2z3rJ1 PRO 5 HD2 0.07 0.07 0.18 -0.04 3.68 3.96 2z3rJ1 PRO 5 HD3 0.01 0.09 0.18 -0.04 3.65 3.89 2z3rJ1 PRO 6 HA 0.13 0.00 0.27 -0.51 4.44 4.33 2z3rJ1 PRO 6 HB2 -0.29 0.11 -0.11 -0.04 2.28 1.95 2z3rJ1 PRO 6 HB3 -0.64 -0.01 0.01 -0.04 2.02 1.34 2z3rJ1 PRO 6 HG2 -0.66 -0.04 -0.04 -0.04 2.03 1.26 2z3rJ1 PRO 6 HG3 -1.23 0.04 -0.00 -0.04 2.03 0.80 2z3rJ1 PRO 6 HD2 -0.10 0.07 0.11 -0.04 3.68 3.72 2z3rJ1 PRO 6 HD3 0.14 0.10 0.20 -0.04 3.65 4.05 2z3rJ1 MET 7 H 0.12 0.06 0.09 -0.55 8.47 8.20 2z3rJ1 MET 7 HA 0.04 0.06 0.49 -0.75 4.52 4.35 2z3rJ1 MET 7 HB2 0.01 0.01 0.07 -0.04 2.15 2.21 2z3rJ1 MET 7 HB3 0.06 -0.01 0.09 -0.04 2.03 2.14 2z3rJ1 MET 7 HG2 0.11 -0.07 0.01 -0.04 2.63 2.64 2z3rJ1 MET 7 HG3 0.03 0.03 -0.49 -0.04 2.56 2.08 2z3rJ1 MET 7 HE3 -0.10 -0.00 -0.04 -0.04 2.10 1.92 2z3rJ1 SER 8 H -0.01 0.07 0.12 -0.55 8.46 8.09 2z3rJ1 SER 8 HA 0.01 0.07 0.47 -0.75 4.49 4.28 2z3rJ1 SER 8 HB2 -0.04 -0.04 0.13 -0.04 3.95 3.97 2z3rJ1 SER 8 HB3 -0.08 -0.03 -0.20 -0.04 3.93 3.59 2z3rJ1 VAL 9 H -0.06 0.18 0.05 -0.55 8.24 7.86 2z3rJ1 VAL 9 HA -0.22 0.22 0.80 -0.75 4.13 4.18 2z3rJ1 VAL 9 HB -0.45 -0.07 -0.05 -0.04 2.12 1.50 2z3rJ1 VAL 9 HG13 -0.23 0.05 -0.28 -0.04 0.97 0.47 2z3rJ1 VAL 9 HG23 -0.80 0.02 -0.15 -0.04 0.95 -0.02 2z3rJ1 GLU 10 H -0.17 0.16 0.04 -0.55 8.60 8.08 2z3rJ1 GLU 10 HA -0.27 -0.00 0.23 -0.75 4.29 3.50 2z3rJ1 GLU 10 HB2 -0.21 0.02 0.10 -0.04 2.09 1.96 2z3rJ1 GLU 10 HB3 -0.20 0.01 0.13 -0.04 1.99 1.90 2z3rJ1 GLU 10 HG2 -0.89 0.04 -0.18 -0.04 2.34 1.27 2z3rJ1 GLU 10 HG3 -0.73 -0.05 0.04 -0.04 2.34 1.56 2z3rJ1 HIS 11 H -0.35 0.10 0.20 -0.55 8.41 7.81 2z3rJ1 HIS 11 HA -0.32 -0.00 0.36 -0.75 4.63 3.91 2z3rJ1 HIS 11 HB2 -0.45 0.19 -0.02 -0.04 3.26 2.94 2z3rJ1 HIS 11 HB3 -1.17 -0.06 0.16 -0.04 3.20 2.09 2z3rJ1 HIS 11 HD2 -0.38 0.01 0.03 -0.04 6.97 6.58 2z3rJ1 HIS 11 HE1 0.01 -0.00 -0.03 -0.04 7.75 7.69 2z3rJ1 ALA 12 H -0.10 0.43 -0.06 -0.55 8.40 8.12 2z3rJ1 ALA 12 HA 0.02 0.12 0.82 -0.75 4.34 4.55 2z3rJ1 ALA 12 HB3 0.02 -0.01 -0.24 -0.04 1.41 1.13 2z3rJ1 ASP 13 H 0.01 0.61 0.31 -0.55 8.40 8.78 2z3rJ1 ASP 13 HA -0.16 0.17 0.53 -0.75 4.63 4.42 2z3rJ1 ASP 13 HB2 -0.22 -0.01 -0.11 -0.04 2.71 2.34 2z3rJ1 ASP 13 HB3 -0.73 -0.01 -0.01 -0.04 2.70 1.91 2z3rJ1 ILE 14 H -0.69 0.32 0.16 -0.55 8.25 7.48 2z3rJ1 ILE 14 HA -0.26 0.15 0.76 -0.75 4.18 4.07 2z3rJ1 ILE 14 HB -1.05 0.03 -0.28 -0.04 1.89 0.55 2z3rJ1 ILE 14 HG12 -0.52 -0.07 -0.37 -0.04 1.49 0.49 2z3rJ1 ILE 14 HG13 -0.43 0.16 -0.13 -0.04 1.21 0.77 2z3rJ1 ILE 14 HG23 -0.54 -0.00 -0.10 -0.04 0.93 0.25 2z3rJ1 ILE 14 HD13 -1.08 -0.02 -0.25 -0.04 0.88 -0.51 2z3rJ1 TRP 15 H 0.23 0.26 0.09 -0.55 7.97 8.00 2z3rJ1 TRP 15 HA -0.10 0.19 0.91 -0.75 4.62 4.86 2z3rJ1 TRP 15 HB2 -0.08 -0.02 0.15 -0.04 3.23 3.25 2z3rJ1 TRP 15 HB3 -0.06 0.06 0.00 -0.04 3.23 3.19 2z3rJ1 TRP 15 HD1 -0.02 0.02 0.00 -0.04 7.22 7.18 2z3rJ1 TRP 15 HE1 -0.01 0.00 -0.03 -0.04 10.20 10.12 2z3rJ1 TRP 15 HE3 -0.07 0.00 -0.05 -0.04 7.59 7.43 2z3rJ1 TRP 15 HZ2 -0.01 0.01 -0.05 -0.04 7.44 7.35 2z3rJ1 TRP 15 HZ3 -0.02 0.03 -0.11 -0.04 7.13 7.00 2z3rJ1 TRP 15 HH2 -0.00 0.01 -0.08 -0.04 7.19 7.07 2z3rJ1 VAL 16 H -0.09 0.19 -0.00 -0.55 8.24 7.80 2z3rJ1 VAL 16 HA -0.23 0.03 0.46 -0.75 4.13 3.63 2z3rJ1 VAL 16 HB -0.42 0.02 0.03 -0.04 2.12 1.71 2z3rJ1 VAL 16 HG13 -0.70 -0.01 -0.30 -0.04 0.97 -0.08 2z3rJ1 VAL 16 HG23 -0.63 0.01 -0.11 -0.04 0.95 0.18 2z3rJ1 LYS 17 H -0.07 0.14 0.23 -0.55 8.42 8.17 2z3rJ1 LYS 17 HA 0.02 0.15 0.79 -0.75 4.32 4.53 2z3rJ1 LYS 17 HB2 0.00 0.00 0.17 -0.04 1.87 2.00 2z3rJ1 LYS 17 HB3 0.02 -0.00 0.04 -0.04 1.79 1.80 2z3rJ1 LYS 17 HG2 0.01 -0.01 0.05 -0.04 1.46 1.48 2z3rJ1 LYS 17 HG3 0.02 0.03 -0.04 -0.04 1.46 1.42 2z3rJ1 LYS 17 HD2 0.00 0.01 0.09 -0.04 1.69 1.76 2z3rJ1 LYS 17 HD3 -0.00 -0.02 0.04 -0.04 1.68 1.67 2z3rJ1 LYS 17 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.95 2z3rJ1 LYS 17 HE3 0.01 0.08 0.10 -0.04 2.99 3.14 2z3rJ1 SER 18 H -0.04 0.17 0.04 -0.55 8.46 8.08 2z3rJ1 SER 18 HA 0.08 0.17 0.73 -0.75 4.49 4.72 2z3rJ1 SER 18 HB2 0.05 0.11 -0.12 -0.04 3.95 3.94 2z3rJ1 SER 18 HB3 0.06 -0.00 0.02 -0.04 3.93 3.97 2z3rJ1 TYR 19 H 0.25 0.18 0.10 -0.55 8.29 8.27 2z3rJ1 TYR 19 HA 0.29 0.18 0.55 -0.75 4.56 4.82 2z3rJ1 TYR 19 HB2 0.07 -0.01 0.05 -0.04 3.06 3.13 2z3rJ1 TYR 19 HB3 0.06 0.02 0.16 -0.04 2.98 3.18 2z3rJ1 TYR 19 HD2 0.26 0.05 -0.16 -0.04 7.15 7.26 2z3rJ1 TYR 19 HE2 0.14 0.05 -0.13 -0.04 6.85 6.87 2z3rJ1 SER 20 H 0.06 0.01 -0.15 -0.55 8.46 7.83 2z3rJ1 SER 20 HA -0.03 0.15 0.44 -0.75 4.49 4.29 2z3rJ1 SER 20 HB2 0.01 -0.02 -0.01 -0.04 3.95 3.89 2z3rJ1 SER 20 HB3 -0.02 0.09 0.05 -0.04 3.93 4.01 2z3rJ1 LEU 21 H -0.16 0.51 0.28 -0.55 8.37 8.47 2z3rJ1 LEU 21 HA -0.37 -0.04 0.34 -0.75 4.35 3.53 2z3rJ1 LEU 21 HB2 -0.30 0.01 0.05 -0.04 1.64 1.35 2z3rJ1 LEU 21 HB3 -0.30 0.00 0.11 -0.04 1.64 1.41 2z3rJ1 LEU 21 HG -1.84 0.05 -0.16 -0.04 1.64 -0.35 2z3rJ1 LEU 21 HD13 -0.51 -0.03 -0.21 -0.04 0.93 0.14 2z3rJ1 LEU 21 HD23 -0.39 0.00 -0.06 -0.04 0.89 0.40 2z3rJ1 TYR 22 H -0.31 0.52 0.28 -0.55 8.29 8.23 2z3rJ1 TYR 22 HA -0.07 0.12 0.44 -0.75 4.56 4.30 2z3rJ1 TYR 22 HB2 -0.03 0.33 0.21 -0.04 3.06 3.52 2z3rJ1 TYR 22 HB3 -0.02 -0.07 0.18 -0.04 2.98 3.02 2z3rJ1 TYR 22 HD2 -0.05 0.09 0.00 -0.04 7.15 7.15 2z3rJ1 TYR 22 HE2 -0.04 -0.04 0.01 -0.04 6.85 6.74 2z3rJ1 SER 23 H -0.04 0.45 -0.25 -0.55 8.46 8.07 2z3rJ1 SER 23 HA 0.09 -0.00 0.55 -0.75 4.49 4.38 2z3rJ1 SER 23 HB2 0.06 -0.10 -0.03 -0.04 3.95 3.84 2z3rJ1 SER 23 HB3 0.01 0.06 0.00 -0.04 3.93 3.96 2z3rJ1 ARG 24 H 0.10 0.14 0.23 -0.55 8.46 8.38 2z3rJ1 ARG 24 HA 0.18 0.19 0.99 -0.75 4.34 4.95 2z3rJ1 ARG 24 HB2 0.06 -0.05 0.20 -0.04 1.90 2.07 2z3rJ1 ARG 24 HB3 0.07 0.00 0.04 -0.04 1.80 1.87 2z3rJ1 ARG 24 HG2 0.08 -0.02 0.00 -0.04 1.67 1.69 2z3rJ1 ARG 24 HG3 0.08 0.16 -0.06 -0.04 1.67 1.81 2z3rJ1 ARG 24 HD2 0.03 0.03 0.02 -0.04 3.22 3.26 2z3rJ1 ARG 24 HD3 0.04 -0.03 0.04 -0.04 3.22 3.23 2z3rJ1 GLU 25 H 0.11 0.79 0.38 -0.55 8.60 9.34 2z3rJ1 GLU 25 HA -0.04 0.13 0.85 -0.75 4.29 4.47 2z3rJ1 GLU 25 HB2 -0.44 0.04 -0.04 -0.04 2.09 1.60 2z3rJ1 GLU 25 HB3 -0.36 -0.04 0.05 -0.04 1.99 1.60 2z3rJ1 GLU 25 HG2 0.18 -0.00 -0.49 -0.04 2.34 1.99 2z3rJ1 GLU 25 HG3 -0.40 0.02 -0.10 -0.04 2.34 1.83 2z3rJ1 ARG 26 H -0.13 0.20 0.16 -0.55 8.46 8.14 2z3rJ1 ARG 26 HA 0.00 0.25 0.87 -0.75 4.34 4.71 2z3rJ1 ARG 26 HB2 0.01 -0.06 0.03 -0.04 1.90 1.84 2z3rJ1 ARG 26 HB3 0.05 0.13 -0.15 -0.04 1.80 1.79 2z3rJ1 ARG 26 HG2 0.04 0.03 -0.15 -0.04 1.67 1.55 2z3rJ1 ARG 26 HG3 0.02 -0.03 -0.34 -0.04 1.67 1.27 2z3rJ1 ARG 26 HD2 0.03 0.01 -0.07 -0.04 3.22 3.15 2z3rJ1 ARG 26 HD3 0.04 -0.03 -0.07 -0.04 3.22 3.12 2z3rJ1 TYR 27 H 0.23 0.51 0.22 -0.55 8.29 8.71 2z3rJ1 TYR 27 HA -0.05 0.15 0.77 -0.75 4.56 4.68 2z3rJ1 TYR 27 HB2 -0.03 -0.05 0.03 -0.04 3.06 2.97 2z3rJ1 TYR 27 HB3 -0.05 0.01 -0.12 -0.04 2.98 2.78 2z3rJ1 TYR 27 HD2 -0.10 0.07 -0.17 -0.04 7.15 6.91 2z3rJ1 TYR 27 HE2 -0.14 0.04 -0.11 -0.04 6.85 6.61 2z3rJ1 ILE 28 H 0.14 0.69 0.34 -0.55 8.25 8.87 2z3rJ1 ILE 28 HA 0.13 0.08 0.83 -0.75 4.18 4.47 2z3rJ1 ILE 28 HB 0.34 -0.06 0.07 -0.04 1.89 2.19 2z3rJ1 ILE 28 HG12 0.33 0.01 -0.02 -0.04 1.49 1.77 2z3rJ1 ILE 28 HG13 0.27 -0.02 -0.04 -0.04 1.21 1.38 2z3rJ1 ILE 28 HG23 0.14 0.05 -0.02 -0.04 0.93 1.06 2z3rJ1 ILE 28 HD13 0.11 0.04 -0.36 -0.04 0.88 0.63 2z3rJ1 CYS 29 H 0.10 0.07 0.05 -0.55 8.50 8.17 2z3rJ1 CYS 29 HA 0.07 0.18 0.69 -0.75 4.58 4.76 2z3rJ1 CYS 29 HB2 0.12 -0.04 -0.10 -0.04 2.97 2.90 2z3rJ1 CYS 29 HB3 0.16 0.08 -0.20 -0.04 2.97 2.97 2z3rJ1 ASN 30 H 0.03 0.84 0.26 -0.55 8.53 9.11 2z3rJ1 ASN 30 HA 0.13 -0.01 0.28 -0.75 4.76 4.41 2z3rJ1 ASN 30 HB2 -0.00 0.02 0.02 -0.04 2.88 2.87 2z3rJ1 ASN 30 HB3 0.13 0.03 0.02 -0.04 2.79 2.93 2z3rJ1 ASN 30 HD21 -0.02 0.03 -0.12 -0.04 7.03 6.87 2z3rJ1 ASN 30 HD22 -0.03 -0.01 -0.05 -0.04 7.74 7.61 2z3rJ1 SER 31 H 0.13 0.06 0.13 -0.55 8.46 8.24 2z3rJ1 SER 31 HA 0.10 0.05 0.55 -0.75 4.49 4.44 2z3rJ1 SER 31 HB2 0.08 0.02 0.15 -0.04 3.95 4.16 2z3rJ1 SER 31 HB3 0.09 -0.01 0.14 -0.04 3.93 4.10 2z3rJ1 GLY 32 H 0.04 0.14 0.16 -0.55 8.43 8.22 2z3rJ1 GLY 32 HA2 -0.11 -0.04 0.38 -0.51 4.01 3.74 2z3rJ1 GLY 32 HA3 -0.11 0.19 0.81 -0.51 4.01 4.40 2z3rJ1 PHE 33 H 0.23 0.54 -0.15 -0.55 8.34 8.40 2z3rJ1 PHE 33 HA -0.02 0.13 0.95 -0.75 4.62 4.92 2z3rJ1 PHE 33 HB2 0.01 0.11 -0.07 -0.04 3.15 3.17 2z3rJ1 PHE 33 HB3 -0.00 -0.02 -0.14 -0.04 3.06 2.86 2z3rJ1 PHE 33 HD2 -0.09 0.08 -0.53 -0.04 7.28 6.70 2z3rJ1 PHE 33 HE2 -0.33 -0.01 -0.10 -0.04 7.38 6.91 2z3rJ1 PHE 33 HZ -0.44 -0.02 -0.06 -0.04 7.32 6.75 2z3rJ1 LYS 34 H 0.14 0.66 0.19 -0.55 8.42 8.86 2z3rJ1 LYS 34 HA 0.09 0.13 0.75 -0.75 4.32 4.54 2z3rJ1 LYS 34 HB2 0.05 0.01 -0.00 -0.04 1.87 1.88 2z3rJ1 LYS 34 HB3 0.04 0.09 0.04 -0.04 1.79 1.92 2z3rJ1 LYS 34 HG2 0.03 -0.00 -0.40 -0.04 1.46 1.05 2z3rJ1 LYS 34 HG3 0.02 -0.08 -0.02 -0.04 1.46 1.33 2z3rJ1 LYS 34 HD2 0.03 -0.00 0.06 -0.04 1.69 1.74 2z3rJ1 LYS 34 HD3 0.05 0.05 0.17 -0.04 1.68 1.90 2z3rJ1 LYS 34 HE2 0.03 0.02 -0.02 -0.04 2.99 2.97 2z3rJ1 LYS 34 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.90 2z3rJ1 ARG 35 H 0.06 0.12 0.13 -0.55 8.46 8.22 2z3rJ1 ARG 35 HA 0.06 0.14 0.64 -0.75 4.34 4.42 2z3rJ1 ARG 35 HB2 0.05 -0.03 0.09 -0.04 1.90 1.98 2z3rJ1 ARG 35 HB3 0.04 -0.04 0.10 -0.04 1.80 1.87 2z3rJ1 ARG 35 HG2 0.03 0.19 -0.40 -0.04 1.67 1.45 2z3rJ1 ARG 35 HG3 0.04 -0.07 -0.14 -0.04 1.67 1.45 2z3rJ1 ARG 35 HD2 0.03 0.25 -0.01 -0.04 3.22 3.45 2z3rJ1 ARG 35 HD3 0.04 -0.09 -0.03 -0.04 3.22 3.11 2z3rJ1 LYS 36 H 0.04 0.62 0.35 -0.55 8.42 8.88 2z3rJ1 LYS 36 HA 0.04 -0.01 0.38 -0.75 4.32 3.98 2z3rJ1 LYS 36 HB2 0.04 -0.02 0.06 -0.04 1.87 1.91 2z3rJ1 LYS 36 HB3 0.03 -0.05 0.17 -0.04 1.79 1.90 2z3rJ1 LYS 36 HG2 0.02 0.07 -0.21 -0.04 1.46 1.30 2z3rJ1 LYS 36 HG3 0.02 -0.04 -0.00 -0.04 1.46 1.40 2z3rJ1 LYS 36 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.63 2z3rJ1 LYS 36 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.62 2z3rJ1 LYS 36 HE2 0.02 0.07 -0.04 -0.04 2.99 3.00 2z3rJ1 LYS 36 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 2z3rJ1 ALA 37 H 0.02 0.07 0.20 -0.55 8.40 8.14 2z3rJ1 ALA 37 HA 0.02 0.04 0.36 -0.75 4.34 4.00 2z3rJ1 ALA 37 HB3 0.01 0.01 0.12 -0.04 1.41 1.50 2z3rJ1 GLY 38 H 0.01 0.12 0.19 -0.55 8.43 8.21 2z3rJ1 GLY 38 HA2 0.01 -0.03 0.34 -0.51 4.01 3.83 2z3rJ1 GLY 38 HA3 0.01 0.11 0.51 -0.51 4.01 4.14 2z3rJ1 THR 39 H 0.02 0.57 -0.32 -0.55 8.28 7.99 2z3rJ1 THR 39 HA 0.01 0.12 0.71 -0.75 4.39 4.47 2z3rJ1 THR 39 HB 0.01 -0.02 -0.33 -0.04 4.32 3.94 2z3rJ1 THR 39 HG23 0.01 0.03 -0.14 -0.04 1.22 1.09 2z3rJ1 SER 40 H 0.02 0.12 0.10 -0.55 8.46 8.15 2z3rJ1 SER 40 HA 0.03 0.15 0.82 -0.75 4.49 4.74 2z3rJ1 SER 40 HB2 0.03 0.09 0.06 -0.04 3.95 4.09 2z3rJ1 SER 40 HB3 0.03 -0.08 0.21 -0.04 3.93 4.05 2z3rJ1 SER 41 H 0.05 0.20 0.15 -0.55 8.46 8.32 2z3rJ1 SER 41 HA 0.07 0.13 0.63 -0.75 4.49 4.57 2z3rJ1 SER 41 HB2 0.11 0.20 0.20 -0.04 3.95 4.42 2z3rJ1 SER 41 HB3 0.07 -0.01 0.08 -0.04 3.93 4.03 2z3rJ1 LEU 42 H 0.07 -0.06 -0.19 -0.55 8.37 7.65 2z3rJ1 LEU 42 HA 0.07 0.24 0.59 -0.75 4.35 4.50 2z3rJ1 LEU 42 HB2 0.06 -0.03 0.07 -0.04 1.64 1.70 2z3rJ1 LEU 42 HB3 0.06 -0.08 0.05 -0.04 1.64 1.63 2z3rJ1 LEU 42 HG 0.10 -0.00 -0.47 -0.04 1.64 1.22 2z3rJ1 LEU 42 HD13 0.07 0.05 -0.01 -0.04 0.93 0.99 2z3rJ1 LEU 42 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.82 2z3rJ1 THR 43 H 0.08 0.60 0.32 -0.55 8.28 8.74 2z3rJ1 THR 43 HA 0.19 0.16 0.67 -0.75 4.39 4.64 2z3rJ1 THR 43 HB 0.28 0.05 -0.10 -0.04 4.32 4.51 2z3rJ1 THR 43 HG23 -0.29 -0.02 -0.16 -0.04 1.22 0.71 2z3rJ1 GLU 44 H 0.25 0.12 0.18 -0.55 8.60 8.61 2z3rJ1 GLU 44 HA 0.31 0.38 1.05 -0.75 4.29 5.28 2z3rJ1 GLU 44 HB2 0.12 -0.09 0.03 -0.04 2.09 2.11 2z3rJ1 GLU 44 HB3 0.12 0.08 -0.14 -0.04 1.99 2.01 2z3rJ1 GLU 44 HG2 0.12 0.12 -0.02 -0.04 2.34 2.51 2z3rJ1 GLU 44 HG3 0.12 -0.09 -0.29 -0.04 2.34 2.05 2z3rJ1 CYS 45 H -0.02 0.60 0.15 -0.55 8.50 8.68 2z3rJ1 CYS 45 HA -0.66 0.20 0.75 -0.75 4.58 4.12 2z3rJ1 CYS 45 HB2 -2.07 0.03 -0.07 -0.04 2.97 0.82 2z3rJ1 CYS 45 HB3 -0.54 -0.04 0.11 -0.04 2.97 2.46 2z3rJ1 VAL 46 H -0.42 0.85 0.37 -0.55 8.24 8.49 2z3rJ1 VAL 46 HA -0.23 0.12 0.90 -0.75 4.13 4.17 2z3rJ1 VAL 46 HB -0.01 -0.05 0.05 -0.04 2.12 2.07 2z3rJ1 VAL 46 HG13 0.09 0.00 -0.33 -0.04 0.97 0.69 2z3rJ1 VAL 46 HG23 -0.28 0.02 -0.18 -0.04 0.95 0.47 2z3rJ1 LEU 47 H -0.08 0.19 0.11 -0.55 8.37 8.04 2z3rJ1 LEU 47 HA -0.13 0.17 0.45 -0.75 4.35 4.08 2z3rJ1 LEU 47 HB2 -0.15 -0.03 0.02 -0.04 1.64 1.44 2z3rJ1 LEU 47 HB3 -0.04 -0.04 -0.09 -0.04 1.64 1.43 2z3rJ1 LEU 47 HG -0.15 -0.02 -0.17 -0.04 1.64 1.26 2z3rJ1 LEU 47 HD13 -0.05 0.00 -0.12 -0.04 0.93 0.73 2z3rJ1 LEU 47 HD23 -0.06 0.06 -0.42 -0.04 0.89 0.43 2z3rJ1 ASN 48 H 0.07 0.61 0.22 -0.55 8.53 8.88 2z3rJ1 ASN 48 HA 0.09 0.08 0.78 -0.75 4.76 4.96 2z3rJ1 ASN 48 HB2 0.18 0.11 0.17 -0.04 2.88 3.29 2z3rJ1 ASN 48 HB3 0.07 0.03 0.27 -0.04 2.79 3.12 2z3rJ1 ASN 48 HD21 -0.00 0.03 0.03 -0.04 7.03 7.04 2z3rJ1 ASN 48 HD22 -0.02 0.10 0.04 -0.04 7.74 7.83 2z3rJ1 LYS 49 H 0.03 0.23 0.08 -0.55 8.42 8.21 2z3rJ1 LYS 49 HA 0.00 0.14 0.30 -0.75 4.32 4.01 2z3rJ1 LYS 49 HB2 0.02 -0.01 0.08 -0.04 1.87 1.92 2z3rJ1 LYS 49 HB3 0.01 0.05 0.02 -0.04 1.79 1.83 2z3rJ1 LYS 49 HG2 0.01 0.03 -0.00 -0.04 1.46 1.46 2z3rJ1 LYS 49 HG3 0.00 -0.01 -0.11 -0.04 1.46 1.31 2z3rJ1 LYS 49 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.66 2z3rJ1 LYS 49 HD3 0.03 0.12 0.04 -0.04 1.68 1.83 2z3rJ1 LYS 49 HE2 0.03 -0.02 0.03 -0.04 2.99 2.99 2z3rJ1 LYS 49 HE3 0.03 0.01 0.00 -0.04 2.99 2.98 2z3rJ1 ALA 50 H 0.02 -0.02 -0.19 -0.55 8.40 7.66 2z3rJ1 ALA 50 HA 0.01 0.15 0.58 -0.75 4.34 4.33 2z3rJ1 ALA 50 HB3 0.01 -0.00 0.06 -0.04 1.41 1.43 2z3rJ1 THR 51 H 0.01 -0.02 -0.16 -0.55 8.28 7.56 2z3rJ1 THR 51 HA -0.00 0.21 0.54 -0.75 4.39 4.38 2z3rJ1 THR 51 HB 0.01 -0.07 0.07 -0.04 4.32 4.29 2z3rJ1 THR 51 HG23 -0.00 0.02 0.04 -0.04 1.22 1.24 2z3rJ1 ASN 52 H 0.00 0.34 -0.14 -0.55 8.53 8.18 2z3rJ1 ASN 52 HA -0.01 0.04 0.25 -0.75 4.76 4.28 2z3rJ1 ASN 52 HB2 -0.01 0.14 -0.25 -0.04 2.88 2.72 2z3rJ1 ASN 52 HB3 -0.02 -0.03 0.21 -0.04 2.79 2.91 2z3rJ1 ASN 52 HD21 -0.01 -0.04 -0.06 -0.04 7.03 6.88 2z3rJ1 ASN 52 HD22 -0.01 0.06 -0.18 -0.04 7.74 7.57 2z3rJ1 VAL 53 H 0.01 -0.01 -0.31 -0.55 8.24 7.37 2z3rJ1 VAL 53 HA -0.02 0.18 0.84 -0.75 4.13 4.38 2z3rJ1 VAL 53 HB 0.03 -0.01 -0.12 -0.04 2.12 1.98 2z3rJ1 VAL 53 HG13 -0.00 0.03 0.04 -0.04 0.97 1.00 2z3rJ1 VAL 53 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.88 2z3rJ1 ALA 54 H -0.06 0.20 0.14 -0.55 8.40 8.13 2z3rJ1 ALA 54 HA -0.14 0.13 0.76 -0.75 4.34 4.34 2z3rJ1 ALA 54 HB3 -0.23 0.03 -0.18 -0.04 1.41 0.99 2z3rJ1 HIS 55 H -0.43 0.70 0.39 -0.55 8.41 8.52 2z3rJ1 HIS 55 HA -0.12 0.14 0.63 -0.75 4.63 4.53 2z3rJ1 HIS 55 HB2 0.05 0.01 0.13 -0.04 3.26 3.41 2z3rJ1 HIS 55 HB3 -0.01 0.03 -0.20 -0.04 3.20 2.98 2z3rJ1 HIS 55 HD2 -0.03 0.03 -0.06 -0.04 6.97 6.87 2z3rJ1 HIS 55 HE1 0.04 -0.04 -0.14 -0.04 7.75 7.56 2z3rJ1 TRP 56 H 0.31 0.15 0.12 -0.55 7.97 7.99 2z3rJ1 TRP 56 HA -0.01 0.23 0.78 -0.75 4.62 4.86 2z3rJ1 TRP 56 HB2 0.10 -0.05 0.02 -0.04 3.23 3.26 2z3rJ1 TRP 56 HB3 0.07 0.06 -0.05 -0.04 3.23 3.27 2z3rJ1 TRP 56 HD1 0.08 0.01 -0.19 -0.04 7.22 7.08 2z3rJ1 TRP 56 HE1 0.17 0.50 -0.12 -0.04 10.20 10.71 2z3rJ1 TRP 56 HE3 -0.00 -0.05 -0.59 -0.04 7.59 6.91 2z3rJ1 TRP 56 HZ2 -0.28 -0.01 -0.11 -0.04 7.44 6.99 2z3rJ1 TRP 56 HZ3 -0.05 0.10 -0.26 -0.04 7.13 6.88 2z3rJ1 TRP 56 HH2 -0.19 0.24 -0.02 -0.04 7.19 7.17 2z3rJ1 THR 57 H 0.28 0.36 0.31 -0.55 8.28 8.68 2z3rJ1 THR 57 HA 0.23 0.06 0.48 -0.75 4.39 4.41 2z3rJ1 THR 57 HB 0.12 0.07 0.05 -0.04 4.32 4.53 2z3rJ1 THR 57 HG23 0.07 0.04 -0.00 -0.04 1.22 1.29 2z3rJ1 THR 58 H 0.13 0.07 0.13 -0.55 8.28 8.07 2z3rJ1 THR 58 HA 0.08 0.15 0.68 -0.75 4.39 4.56 2z3rJ1 THR 58 HB 0.05 -0.06 0.14 -0.04 4.32 4.40 2z3rJ1 THR 58 HG23 -0.01 0.06 -0.04 -0.04 1.22 1.18 2z3rJ1 PRO 59 HA 0.05 0.09 0.62 -0.51 4.44 4.69 2z3rJ1 PRO 59 HB2 -0.03 -0.06 0.02 -0.04 2.28 2.16 2z3rJ1 PRO 59 HB3 0.08 0.18 -0.20 -0.04 2.02 2.04 2z3rJ1 PRO 59 HG2 -0.25 0.04 -0.03 -0.04 2.03 1.75 2z3rJ1 PRO 59 HG3 -0.41 -0.00 -0.07 -0.04 2.03 1.51 2z3rJ1 PRO 59 HD2 -0.07 0.03 0.17 -0.04 3.68 3.78 2z3rJ1 PRO 59 HD3 0.12 0.21 0.12 -0.04 3.65 4.06 2z3rJ1 SER 60 H 0.02 0.08 0.23 -0.55 8.46 8.24 2z3rJ1 SER 60 HA -0.01 0.16 0.58 -0.75 4.49 4.47 2z3rJ1 SER 60 HB2 0.01 0.03 0.16 -0.04 3.95 4.11 2z3rJ1 SER 60 HB3 0.01 0.04 0.15 -0.04 3.93 4.09 2z3rJ1 LEU 61 H -0.02 0.29 -0.14 -0.55 8.37 7.96 2z3rJ1 LEU 61 HA -0.00 -0.17 0.05 -0.75 4.35 3.48 2z3rJ1 LEU 61 HB2 -0.02 0.10 -0.06 -0.04 1.64 1.63 2z3rJ1 LEU 61 HB3 -0.13 0.02 -0.09 -0.04 1.64 1.39 2z3rJ1 LEU 61 HG -0.05 -0.01 -0.60 -0.04 1.64 0.94 2z3rJ1 LEU 61 HD13 0.03 -0.04 -0.23 -0.04 0.93 0.65 2z3rJ1 LEU 61 HD23 -0.03 -0.01 -0.22 -0.04 0.89 0.59 2z3rJ1 LYS 62 H 0.01 0.12 0.13 -0.55 8.42 8.12 2z3rJ1 LYS 62 HA -0.01 0.17 0.73 -0.75 4.32 4.45 2z3rJ1 LYS 62 HB2 0.00 0.13 0.03 -0.04 1.87 1.99 2z3rJ1 LYS 62 HB3 0.02 -0.09 0.13 -0.04 1.79 1.81 2z3rJ1 LYS 62 HG2 0.03 -0.02 -0.06 -0.04 1.46 1.37 2z3rJ1 LYS 62 HG3 0.05 -0.03 -0.37 -0.04 1.46 1.07 2z3rJ1 LYS 62 HD2 0.03 0.01 0.04 -0.04 1.69 1.73 2z3rJ1 LYS 62 HD3 0.01 0.04 0.03 -0.04 1.68 1.72 2z3rJ1 LYS 62 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 2z3rJ1 LYS 62 HE3 0.06 -0.03 -0.07 -0.04 2.99 2.91 2z3rJ1 CYS 63 H 0.03 0.25 0.04 -0.55 8.50 8.27 2z3rJ1 CYS 63 HA 0.09 0.20 0.91 -0.75 4.58 5.03 2z3rJ1 CYS 63 HB2 0.03 0.07 0.08 -0.04 2.97 3.11 2z3rJ1 CYS 63 HB3 0.11 -0.00 -0.09 -0.04 2.97 2.94 2z3rJ1 ILE 64 H 0.14 0.68 0.27 -0.55 8.25 8.78 2z3rJ1 ILE 64 HA 0.18 0.17 0.76 -0.75 4.18 4.54 2z3rJ1 ILE 64 HB 0.07 0.03 0.09 -0.04 1.89 2.04 2z3rJ1 ILE 64 HG12 0.07 0.04 -0.05 -0.04 1.49 1.51 2z3rJ1 ILE 64 HG13 0.07 -0.02 -0.14 -0.04 1.21 1.08 2z3rJ1 ILE 64 HG23 0.07 -0.01 -0.11 -0.04 0.93 0.84 2z3rJ1 ILE 64 HD13 0.05 -0.01 -0.02 -0.04 0.88 0.86 2z3rJ1 ARG 65 H 0.04 0.09 0.13 -0.55 8.46 8.18 2z3rJ1 ARG 65 HA -0.63 0.14 0.56 -0.75 4.34 3.66 2z3rJ1 ARG 65 HB2 -0.09 -0.05 0.12 -0.04 1.90 1.83 2z3rJ1 ARG 65 HB3 -0.21 0.05 -0.01 -0.04 1.80 1.59 2z3rJ1 ARG 65 HG2 -0.13 -0.03 0.05 -0.04 1.67 1.52 2z3rJ1 ARG 65 HG3 -0.14 0.00 0.03 -0.04 1.67 1.52 2z3rJ1 ARG 65 HD2 -0.45 0.04 0.05 -0.04 3.22 2.81 2z3rJ1 ARG 65 HD3 -1.38 0.04 -0.02 -0.04 3.22 1.82 2z3rJ1 ASP 66 H -0.28 0.78 0.41 -0.55 8.40 8.76 2z3rJ1 ASP 66 HA -0.01 0.08 0.41 -0.75 4.63 4.35 2z3rJ1 ASP 66 HB2 -0.04 0.05 -0.29 -0.04 2.71 2.38 2z3rJ1 ASP 66 HB3 -0.09 0.05 0.07 -0.04 2.70 2.69 2z3rJ1 PRO 67 HA 0.41 0.07 0.38 -0.51 4.44 4.78 2z3rJ1 PRO 67 HB2 -0.07 0.05 0.00 -0.04 2.28 2.23 2z3rJ1 PRO 67 HB3 -0.03 0.06 0.12 -0.04 2.02 2.13 2z3rJ1 PRO 67 HG2 0.00 -0.08 0.11 -0.04 2.03 2.02 2z3rJ1 PRO 67 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 2z3rJ1 PRO 67 HD2 0.01 0.04 0.25 -0.04 3.68 3.94 2z3rJ1 PRO 67 HD3 0.04 0.29 0.23 -0.04 3.65 4.17 2z3rJ1 ALA 68 H 0.01 0.09 -0.20 -0.55 8.40 7.76 2z3rJ1 ALA 68 HA 0.02 0.12 0.39 -0.75 4.34 4.12 2z3rJ1 ALA 68 HB3 -0.00 -0.00 0.01 -0.04 1.41 1.38 2z3rJ1 LEU 69 H -0.01 0.23 -0.29 -0.55 8.37 7.75 2z3rJ1 LEU 69 HA -0.02 0.12 0.72 -0.75 4.35 4.42 2z3rJ1 LEU 69 HB2 -0.07 0.15 0.14 -0.04 1.64 1.82 2z3rJ1 LEU 69 HB3 -0.06 -0.00 -0.00 -0.04 1.64 1.53 2z3rJ1 LEU 69 HG -0.04 -0.09 -0.02 -0.04 1.64 1.45 2z3rJ1 LEU 69 HD13 -0.07 0.00 0.04 -0.04 0.93 0.86 2z3rJ1 LEU 69 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 2z3rJ1 VAL 70 H -0.00 0.32 -0.00 -0.55 8.24 8.00 2z3rJ1 VAL 70 HA -0.10 0.06 0.33 -0.75 4.13 3.67 2z3rJ1 VAL 70 HB -0.06 0.12 -0.16 -0.04 2.12 1.98 2z3rJ1 VAL 70 HG13 -0.37 -0.01 -0.14 -0.04 0.97 0.40 2z3rJ1 VAL 70 HG23 -0.14 -0.03 -0.05 -0.04 0.95 0.69 2z3rJ1 HIS 71 H 0.12 0.52 -0.07 -0.55 8.41 8.44 2z3rJ1 HIS 71 HA -0.02 0.08 0.64 -0.75 4.63 4.58 2z3rJ1 HIS 71 HB2 -0.02 0.17 0.11 -0.04 3.26 3.48 2z3rJ1 HIS 71 HB3 -0.01 -0.05 -0.09 -0.04 3.20 3.00 2z3rJ1 HIS 71 HD2 -0.01 0.01 -0.03 -0.04 6.97 6.90 2z3rJ1 HIS 71 HE1 -0.02 -0.00 -0.02 -0.04 7.75 7.67 2z3rJ1 GLN 72 H 0.03 0.21 0.18 -0.55 8.47 8.35 2z3rJ1 GLN 72 HA 0.03 0.19 0.65 -0.75 4.36 4.48 2z3rJ1 GLN 72 HB2 0.00 -0.02 0.03 -0.04 2.15 2.13 2z3rJ1 GLN 72 HB3 0.01 -0.05 0.04 -0.04 2.02 1.98 2z3rJ1 GLN 72 HG2 -0.00 -0.04 -0.03 -0.04 2.40 2.29 2z3rJ1 GLN 72 HG3 0.01 0.21 -0.18 -0.04 2.39 2.39 2z3rJ1 GLN 72 HE21 -0.03 -0.01 -0.07 -0.04 6.97 6.83 2z3rJ1 GLN 72 HE22 -0.01 0.00 -0.08 -0.04 7.69 7.55 2z3rJ1 ARG 73 H 0.02 0.17 0.01 -0.55 8.46 8.11 2z3rJ1 ARG 73 HA 0.01 0.05 0.16 -0.75 4.34 3.80 2z3rJ1 ARG 73 HB2 0.01 -0.01 -0.16 -0.04 1.90 1.70 2z3rJ1 ARG 73 HB3 0.01 0.05 0.07 -0.04 1.80 1.89 2z3rJ1 ARG 73 HG2 0.00 0.01 0.01 -0.04 1.67 1.65 2z3rJ1 ARG 73 HG3 0.00 0.01 0.03 -0.04 1.67 1.67 2z3rJ1 ARG 73 HD2 0.00 0.01 0.03 -0.04 3.22 3.21 2z3rJ1 ARG 73 HD3 0.01 -0.04 0.07 -0.04 3.22 3.21