============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 28 0.900 -0.687 -29.381 12.875 -99.200 -91.000 TYR 34 0.840 -0.757 -25.649 2.416 -99.200 -91.000 TRP 58 1.040 -9.656 -38.866 -4.858 -99.200 -91.000 TRP6 58 1.020 -11.950 -39.312 -4.535 -99.200 -91.000 PHE 62 1.000 -16.089 -31.151 -15.066 -99.200 -91.000 PHE 84 1.000 -7.681 -21.091 18.620 -99.200 -91.000 HIS 90 0.900 -21.341 -16.271 5.931 -99.200 -91.000 TYR 97 0.840 -18.835 -24.853 0.357 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzyA13 MET 1 HA 0.00 -0.08 0.21 -0.75 4.52 3.90 2jzyA13 MET 1 HB2 0.00 -0.02 0.12 -0.04 2.15 2.21 2jzyA13 MET 1 HB3 0.00 0.04 0.05 -0.04 2.03 2.08 2jzyA13 MET 1 HG2 0.00 -0.02 0.05 -0.04 2.63 2.62 2jzyA13 MET 1 HG3 0.00 -0.00 0.03 -0.04 2.56 2.55 2jzyA13 MET 1 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 2jzyA13 ALA 2 H 0.00 0.05 0.08 -0.55 8.40 7.98 2jzyA13 ALA 2 HA 0.00 0.09 0.39 -0.75 4.34 4.06 2jzyA13 ALA 2 HB3 0.00 -0.01 0.06 -0.04 1.41 1.43 2jzyA13 ALA 3 H 0.00 0.16 0.07 -0.55 8.40 8.08 2jzyA13 ALA 3 HA 0.00 0.22 0.96 -0.75 4.34 4.76 2jzyA13 ALA 3 HB3 0.00 0.03 0.15 -0.04 1.41 1.54 2jzyA13 THR 4 H 0.00 0.28 -0.13 -0.55 8.28 7.88 2jzyA13 THR 4 HA 0.00 0.23 0.78 -0.75 4.39 4.65 2jzyA13 THR 4 HB 0.00 -0.11 0.20 -0.04 4.32 4.37 2jzyA13 THR 4 HG23 0.00 0.01 -0.10 -0.04 1.22 1.09 2jzyA13 VAL 5 H 0.00 0.21 -0.41 -0.55 8.24 7.49 2jzyA13 VAL 5 HA 0.00 0.10 0.84 -0.75 4.13 4.32 2jzyA13 VAL 5 HB 0.00 0.01 0.03 -0.04 2.12 2.12 2jzyA13 VAL 5 HG13 0.00 0.03 -0.19 -0.04 0.97 0.77 2jzyA13 VAL 5 HG23 0.01 -0.00 -0.22 -0.04 0.95 0.69 2jzyA13 CYS 6 H -0.00 0.69 0.25 -0.55 8.50 8.89 2jzyA13 CYS 6 HA -0.00 0.16 0.96 -0.75 4.58 4.95 2jzyA13 CYS 6 HB2 -0.01 -0.02 0.12 -0.04 2.97 3.02 2jzyA13 CYS 6 HB3 -0.00 0.02 -0.01 -0.04 2.97 2.94 2jzyA13 THR 7 H 0.00 0.20 0.17 -0.55 8.28 8.11 2jzyA13 THR 7 HA 0.01 0.09 0.81 -0.75 4.39 4.54 2jzyA13 THR 7 HB 0.00 0.05 -0.01 -0.04 4.32 4.32 2jzyA13 THR 7 HG23 0.01 0.01 0.10 -0.04 1.22 1.29 2jzyA13 ILE 8 H 0.01 0.50 0.27 -0.55 8.25 8.48 2jzyA13 ILE 8 HA 0.00 0.25 0.85 -0.75 4.18 4.52 2jzyA13 ILE 8 HB 0.01 -0.16 0.06 -0.04 1.89 1.76 2jzyA13 ILE 8 HG12 0.01 0.11 -0.13 -0.04 1.49 1.44 2jzyA13 ILE 8 HG13 0.01 -0.00 -0.18 -0.04 1.21 1.00 2jzyA13 ILE 8 HG23 0.00 0.03 -0.03 -0.04 0.93 0.89 2jzyA13 ILE 8 HD13 0.00 0.04 -0.36 -0.04 0.88 0.52 2jzyA13 ALA 9 H 0.01 0.11 0.11 -0.55 8.40 8.08 2jzyA13 ALA 9 HA 0.00 0.09 0.38 -0.75 4.34 4.06 2jzyA13 ALA 9 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 2jzyA13 ASP 10 H 0.02 -0.01 -0.29 -0.55 8.40 7.56 2jzyA13 ASP 10 HA 0.01 0.19 0.61 -0.75 4.63 4.69 2jzyA13 ASP 10 HB2 0.03 0.02 0.13 -0.04 2.71 2.85 2jzyA13 ASP 10 HB3 0.01 0.01 0.18 -0.04 2.70 2.85 2jzyA13 MET 11 H 0.02 0.37 0.04 -0.55 8.47 8.35 2jzyA13 MET 11 HA 0.04 0.17 0.62 -0.75 4.52 4.60 2jzyA13 MET 11 HB2 0.04 0.06 -0.46 -0.04 2.15 1.75 2jzyA13 MET 11 HB3 0.02 -0.03 -0.18 -0.04 2.03 1.80 2jzyA13 MET 11 HG2 0.03 -0.14 -0.22 -0.04 2.63 2.26 2jzyA13 MET 11 HG3 0.05 0.05 -0.37 -0.04 2.56 2.25 2jzyA13 MET 11 HE3 0.01 -0.00 -0.14 -0.04 2.10 1.93 2jzyA13 THR 12 H 0.02 0.26 0.14 -0.55 8.28 8.15 2jzyA13 THR 12 HA 0.01 0.19 0.92 -0.75 4.39 4.76 2jzyA13 THR 12 HB 0.02 -0.12 0.15 -0.04 4.32 4.33 2jzyA13 THR 12 HG23 0.01 0.01 -0.17 -0.04 1.22 1.04 2jzyA13 VAL 13 H 0.00 0.70 0.22 -0.55 8.24 8.61 2jzyA13 VAL 13 HA -0.01 0.35 0.98 -0.75 4.13 4.69 2jzyA13 VAL 13 HB -0.01 0.09 0.15 -0.04 2.12 2.31 2jzyA13 VAL 13 HG13 -0.03 0.00 -0.12 -0.04 0.97 0.79 2jzyA13 VAL 13 HG23 -0.01 -0.05 -0.10 -0.04 0.95 0.75 2jzyA13 ASP 14 H -0.01 0.52 0.31 -0.55 8.40 8.68 2jzyA13 ASP 14 HA 0.00 0.24 1.04 -0.75 4.63 5.16 2jzyA13 ASP 14 HB2 0.01 0.09 0.10 -0.04 2.71 2.87 2jzyA13 ASP 14 HB3 0.01 -0.34 0.16 -0.04 2.70 2.49 2jzyA13 MET 15 H -0.00 0.36 0.10 -0.55 8.47 8.38 2jzyA13 MET 15 HA -0.01 0.18 0.57 -0.75 4.52 4.51 2jzyA13 MET 15 HB2 -0.01 0.09 0.13 -0.04 2.15 2.33 2jzyA13 MET 15 HB3 -0.01 0.02 0.01 -0.04 2.03 2.02 2jzyA13 MET 15 HG2 -0.00 -0.10 -0.02 -0.04 2.63 2.47 2jzyA13 MET 15 HG3 0.00 0.02 -0.25 -0.04 2.56 2.29 2jzyA13 MET 15 HE3 0.00 -0.02 -0.03 -0.04 2.10 2.00 2jzyA13 VAL 16 H 0.00 -0.03 -0.10 -0.55 8.24 7.56 2jzyA13 VAL 16 HA 0.01 0.28 0.87 -0.75 4.13 4.54 2jzyA13 VAL 16 HB 0.01 0.04 0.03 -0.04 2.12 2.16 2jzyA13 VAL 16 HG13 0.01 0.00 -0.03 -0.04 0.97 0.91 2jzyA13 VAL 16 HG23 0.01 0.03 0.07 -0.04 0.95 1.01 2jzyA13 ARG 17 H 0.01 -0.15 -0.05 -0.55 8.46 7.73 2jzyA13 ARG 17 HA 0.03 0.26 0.79 -0.75 4.34 4.67 2jzyA13 ARG 17 HB2 0.02 -0.11 0.03 -0.04 1.90 1.81 2jzyA13 ARG 17 HB3 0.03 0.05 -0.01 -0.04 1.80 1.83 2jzyA13 ARG 17 HG2 0.02 0.10 -0.07 -0.04 1.67 1.67 2jzyA13 ARG 17 HG3 0.02 -0.06 -0.09 -0.04 1.67 1.49 2jzyA13 ARG 17 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.12 2jzyA13 ARG 17 HD3 0.02 0.03 -0.03 -0.04 3.22 3.20 2jzyA13 ARG 18 H 0.01 0.02 -0.17 -0.55 8.46 7.76 2jzyA13 ARG 18 HA -0.04 0.20 0.41 -0.75 4.34 4.15 2jzyA13 ARG 18 HB2 0.12 0.17 -0.28 -0.04 1.90 1.87 2jzyA13 ARG 18 HB3 -0.05 -0.06 0.21 -0.04 1.80 1.86 2jzyA13 ARG 18 HG2 0.01 -0.03 -0.04 -0.04 1.67 1.56 2jzyA13 ARG 18 HG3 -0.04 0.05 0.01 -0.04 1.67 1.65 2jzyA13 ARG 18 HD2 0.02 0.09 -0.16 -0.04 3.22 3.12 2jzyA13 ARG 18 HD3 0.02 -0.20 -0.69 -0.04 3.22 2.32 2jzyA13 THR 19 H 0.00 0.00 0.16 -0.55 8.28 7.89 2jzyA13 THR 19 HA 0.03 0.26 0.82 -0.75 4.39 4.76 2jzyA13 THR 19 HB 0.04 -0.03 0.06 -0.04 4.32 4.35 2jzyA13 THR 19 HG23 0.06 0.03 -0.36 -0.04 1.22 0.91 2jzyA13 VAL 20 H 0.02 0.24 0.10 -0.55 8.24 8.05 2jzyA13 VAL 20 HA 0.01 0.31 0.83 -0.75 4.13 4.52 2jzyA13 VAL 20 HB 0.01 -0.02 -0.08 -0.04 2.12 1.98 2jzyA13 VAL 20 HG13 -0.02 0.04 -0.25 -0.04 0.97 0.70 2jzyA13 VAL 20 HG23 -0.01 0.01 0.03 -0.04 0.95 0.95 2jzyA13 ILE 21 H 0.02 0.63 0.20 -0.55 8.25 8.55 2jzyA13 ILE 21 HA 0.04 0.17 0.66 -0.75 4.18 4.29 2jzyA13 ILE 21 HB 0.02 0.04 0.12 -0.04 1.89 2.03 2jzyA13 ILE 21 HG12 0.02 0.06 -0.12 -0.04 1.49 1.41 2jzyA13 ILE 21 HG13 0.03 0.02 -0.19 -0.04 1.21 1.03 2jzyA13 ILE 21 HG23 0.03 -0.00 -0.28 -0.04 0.93 0.63 2jzyA13 ILE 21 HD13 0.02 0.05 -0.15 -0.04 0.88 0.76 2jzyA13 ARG 22 H 0.07 0.80 0.05 -0.55 8.46 8.82 2jzyA13 ARG 22 HA 0.07 0.14 0.88 -0.75 4.34 4.67 2jzyA13 ARG 22 HB2 0.13 -0.07 0.09 -0.04 1.90 2.01 2jzyA13 ARG 22 HB3 0.21 0.08 0.23 -0.04 1.80 2.28 2jzyA13 ARG 22 HG2 0.13 0.29 0.16 -0.04 1.67 2.22 2jzyA13 ARG 22 HG3 0.37 -0.06 0.00 -0.04 1.67 1.94 2jzyA13 ARG 22 HD2 0.22 -0.03 -0.06 -0.04 3.22 3.31 2jzyA13 ARG 22 HD3 0.06 -0.01 -0.33 -0.04 3.22 2.90 2jzyA13 SER 23 H 0.04 0.22 -0.00 -0.55 8.46 8.17 2jzyA13 SER 23 HA 0.02 0.04 0.24 -0.75 4.49 4.03 2jzyA13 SER 23 HB2 0.01 0.12 -0.34 -0.04 3.95 3.70 2jzyA13 SER 23 HB3 -0.00 0.02 0.21 -0.04 3.93 4.12 2jzyA13 GLY 24 H 0.03 -0.01 -0.67 -0.55 8.43 7.24 2jzyA13 GLY 24 HA2 0.02 -0.04 0.14 -0.51 4.01 3.62 2jzyA13 GLY 24 HA3 0.02 0.20 0.60 -0.51 4.01 4.32 2jzyA13 LYS 25 H 0.06 0.13 -0.51 -0.55 8.42 7.54 2jzyA13 LYS 25 HA 0.05 0.16 0.90 -0.75 4.32 4.67 2jzyA13 LYS 25 HB2 0.12 0.16 0.14 -0.04 1.87 2.25 2jzyA13 LYS 25 HB3 0.10 -0.00 -0.02 -0.04 1.79 1.83 2jzyA13 LYS 25 HG2 0.07 -0.04 -0.06 -0.04 1.46 1.39 2jzyA13 LYS 25 HG3 0.05 0.09 -0.21 -0.04 1.46 1.34 2jzyA13 LYS 25 HD2 0.04 -0.09 -0.71 -0.04 1.69 0.89 2jzyA13 LYS 25 HD3 0.05 0.02 -0.08 -0.04 1.68 1.63 2jzyA13 LYS 25 HE2 0.01 0.07 -0.00 -0.04 2.99 3.02 2jzyA13 LYS 25 HE3 0.02 -0.07 -0.04 -0.04 2.99 2.86 2jzyA13 LYS 26 H 0.04 0.18 0.05 -0.55 8.42 8.14 2jzyA13 LYS 26 HA 0.04 0.14 0.62 -0.75 4.32 4.37 2jzyA13 LYS 26 HB2 0.04 -0.05 0.07 -0.04 1.87 1.88 2jzyA13 LYS 26 HB3 0.04 -0.00 0.13 -0.04 1.79 1.92 2jzyA13 LYS 26 HG2 0.05 0.12 -0.24 -0.04 1.46 1.35 2jzyA13 LYS 26 HG3 0.04 -0.04 0.04 -0.04 1.46 1.46 2jzyA13 LYS 26 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.66 2jzyA13 LYS 26 HD3 0.05 0.03 -0.01 -0.04 1.68 1.70 2jzyA13 LYS 26 HE2 0.04 -0.11 -0.05 -0.04 2.99 2.83 2jzyA13 LYS 26 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 2jzyA13 ILE 27 H 0.03 0.46 0.43 -0.55 8.25 8.61 2jzyA13 ILE 27 HA -0.00 0.06 0.53 -0.75 4.18 4.02 2jzyA13 ILE 27 HB -0.01 -0.05 0.09 -0.04 1.89 1.88 2jzyA13 ILE 27 HG12 0.03 0.00 0.11 -0.04 1.49 1.59 2jzyA13 ILE 27 HG13 -0.01 -0.06 -0.01 -0.04 1.21 1.09 2jzyA13 ILE 27 HG23 -0.08 0.00 -0.04 -0.04 0.93 0.77 2jzyA13 ILE 27 HD13 -0.05 0.04 0.01 -0.04 0.88 0.84 2jzyA13 HIS 28 H 0.05 0.11 0.20 -0.55 8.41 8.23 2jzyA13 HIS 28 HA -0.00 0.16 0.76 -0.75 4.63 4.79 2jzyA13 HIS 28 HB2 -0.02 0.06 0.07 -0.04 3.26 3.34 2jzyA13 HIS 28 HB3 -0.04 -0.02 0.10 -0.04 3.20 3.21 2jzyA13 HIS 28 HD2 -0.02 -0.04 -0.18 -0.04 6.97 6.68 2jzyA13 HIS 28 HE1 -0.01 -0.01 0.03 -0.04 7.75 7.71 2jzyA13 LEU 29 H -0.68 0.29 0.22 -0.55 8.37 7.64 2jzyA13 LEU 29 HA -0.17 0.10 0.52 -0.75 4.35 4.04 2jzyA13 LEU 29 HB2 -0.05 -0.13 0.02 -0.04 1.64 1.43 2jzyA13 LEU 29 HB3 -0.07 0.13 -0.07 -0.04 1.64 1.59 2jzyA13 LEU 29 HG -0.05 0.05 -0.38 -0.04 1.64 1.22 2jzyA13 LEU 29 HD13 0.05 0.03 -0.17 -0.04 0.93 0.80 2jzyA13 LEU 29 HD23 -0.00 0.00 -0.22 -0.04 0.89 0.63 2jzyA13 THR 30 H -0.08 0.06 0.14 -0.55 8.28 7.86 2jzyA13 THR 30 HA -0.10 0.32 0.89 -0.75 4.39 4.75 2jzyA13 THR 30 HB -0.04 0.12 0.05 -0.04 4.32 4.41 2jzyA13 THR 30 HG23 -0.02 -0.05 0.03 -0.04 1.22 1.13 2jzyA13 GLY 31 H -0.04 0.21 0.17 -0.55 8.43 8.23 2jzyA13 GLY 31 HA2 -0.03 0.16 0.40 -0.51 4.01 4.03 2jzyA13 GLY 31 HA3 -0.02 0.12 0.37 -0.51 4.01 3.97 2jzyA13 LYS 32 H -0.00 0.10 -0.06 -0.55 8.42 7.91 2jzyA13 LYS 32 HA 0.03 0.15 0.39 -0.75 4.32 4.14 2jzyA13 LYS 32 HB2 -0.01 -0.05 0.07 -0.04 1.87 1.84 2jzyA13 LYS 32 HB3 0.00 0.05 0.02 -0.04 1.79 1.82 2jzyA13 LYS 32 HG2 -0.00 0.07 0.03 -0.04 1.46 1.52 2jzyA13 LYS 32 HG3 -0.02 -0.06 0.09 -0.04 1.46 1.43 2jzyA13 LYS 32 HD2 -0.04 0.01 0.02 -0.04 1.69 1.64 2jzyA13 LYS 32 HD3 -0.03 0.01 0.00 -0.04 1.68 1.62 2jzyA13 LYS 32 HE2 -0.09 0.02 -0.00 -0.04 2.99 2.87 2jzyA13 LYS 32 HE3 -0.05 0.03 -0.01 -0.04 2.99 2.92 2jzyA13 GLU 33 H -0.00 0.04 -0.20 -0.55 8.60 7.89 2jzyA13 GLU 33 HA -0.02 0.07 0.34 -0.75 4.29 3.93 2jzyA13 GLU 33 HB2 -0.02 -0.10 0.12 -0.04 2.09 2.05 2jzyA13 GLU 33 HB3 -0.03 0.08 0.06 -0.04 1.99 2.06 2jzyA13 GLU 33 HG2 -0.03 0.15 0.09 -0.04 2.34 2.52 2jzyA13 GLU 33 HG3 -0.02 -0.09 0.09 -0.04 2.34 2.27 2jzyA13 TYR 34 H 0.11 0.44 -0.49 -0.55 8.29 7.80 2jzyA13 TYR 34 HA -0.04 0.01 0.42 -0.75 4.56 4.20 2jzyA13 TYR 34 HB2 -0.06 0.02 -0.00 -0.04 3.06 2.98 2jzyA13 TYR 34 HB3 -0.04 0.19 0.16 -0.04 2.98 3.25 2jzyA13 TYR 34 HD2 -0.03 0.00 -0.16 -0.04 7.15 6.92 2jzyA13 TYR 34 HE2 -0.02 0.09 0.03 -0.04 6.85 6.91 2jzyA13 VAL 35 H 0.12 0.46 -0.13 -0.55 8.24 8.13 2jzyA13 VAL 35 HA 0.05 0.08 0.45 -0.75 4.13 3.96 2jzyA13 VAL 35 HB 0.05 0.07 0.13 -0.04 2.12 2.32 2jzyA13 VAL 35 HG13 0.02 -0.03 -0.24 -0.04 0.97 0.68 2jzyA13 VAL 35 HG23 0.11 0.05 -0.03 -0.04 0.95 1.03 2jzyA13 LEU 36 H -0.02 0.40 -0.23 -0.55 8.37 7.98 2jzyA13 LEU 36 HA -0.04 0.05 0.45 -0.75 4.35 4.06 2jzyA13 LEU 36 HB2 -0.04 0.07 0.07 -0.04 1.64 1.70 2jzyA13 LEU 36 HB3 -0.06 -0.00 -0.11 -0.04 1.64 1.44 2jzyA13 LEU 36 HG -0.06 -0.02 -0.07 -0.04 1.64 1.46 2jzyA13 LEU 36 HD13 -0.10 -0.01 -0.04 -0.04 0.93 0.74 2jzyA13 LEU 36 HD23 -0.02 0.01 -0.14 -0.04 0.89 0.70 2jzyA13 LEU 37 H -0.09 0.45 -0.22 -0.55 8.37 7.96 2jzyA13 LEU 37 HA -0.07 0.05 0.53 -0.75 4.35 4.10 2jzyA13 LEU 37 HB2 -0.13 0.19 0.17 -0.04 1.64 1.83 2jzyA13 LEU 37 HB3 -0.14 0.01 -0.11 -0.04 1.64 1.36 2jzyA13 LEU 37 HG -0.05 -0.04 -0.05 -0.04 1.64 1.46 2jzyA13 LEU 37 HD13 -0.05 0.04 -0.08 -0.04 0.93 0.80 2jzyA13 LEU 37 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.68 2jzyA13 GLU 38 H -0.31 0.69 0.02 -0.55 8.60 8.45 2jzyA13 GLU 38 HA -0.24 0.00 0.32 -0.75 4.29 3.62 2jzyA13 GLU 38 HB2 -0.26 -0.02 0.06 -0.04 2.09 1.83 2jzyA13 GLU 38 HB3 -0.88 0.12 0.17 -0.04 1.99 1.35 2jzyA13 GLU 38 HG2 -0.08 -0.04 -0.01 -0.04 2.34 2.17 2jzyA13 GLU 38 HG3 -0.14 -0.07 0.14 -0.04 2.34 2.23 2jzyA13 LEU 39 H -0.10 0.25 -0.60 -0.55 8.37 7.39 2jzyA13 LEU 39 HA -0.04 0.10 0.52 -0.75 4.35 4.18 2jzyA13 LEU 39 HB2 -0.03 0.29 0.13 -0.04 1.64 1.99 2jzyA13 LEU 39 HB3 -0.03 -0.01 0.02 -0.04 1.64 1.57 2jzyA13 LEU 39 HG -0.02 -0.09 -0.05 -0.04 1.64 1.44 2jzyA13 LEU 39 HD13 -0.01 -0.00 -0.15 -0.04 0.93 0.73 2jzyA13 LEU 39 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 2jzyA13 LEU 40 H -0.05 0.39 -0.17 -0.55 8.37 8.00 2jzyA13 LEU 40 HA -0.00 0.03 0.33 -0.75 4.35 3.95 2jzyA13 LEU 40 HB2 -0.02 0.13 0.18 -0.04 1.64 1.88 2jzyA13 LEU 40 HB3 -0.03 -0.01 0.18 -0.04 1.64 1.74 2jzyA13 LEU 40 HG 0.01 -0.02 -0.19 -0.04 1.64 1.39 2jzyA13 LEU 40 HD13 0.05 -0.02 -0.11 -0.04 0.93 0.81 2jzyA13 LEU 40 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.74 2jzyA13 LEU 41 H -0.05 0.75 -0.20 -0.55 8.37 8.33 2jzyA13 LEU 41 HA -0.02 0.01 0.46 -0.75 4.35 4.05 2jzyA13 LEU 41 HB2 -0.03 -0.07 -0.04 -0.04 1.64 1.45 2jzyA13 LEU 41 HB3 -0.04 -0.05 0.00 -0.04 1.64 1.51 2jzyA13 LEU 41 HG -0.08 0.12 0.03 -0.04 1.64 1.66 2jzyA13 LEU 41 HD13 -0.04 0.01 -0.26 -0.04 0.93 0.59 2jzyA13 LEU 41 HD23 -0.11 -0.06 -0.35 -0.04 0.89 0.33 2jzyA13 GLN 42 H -0.04 0.29 -0.36 -0.55 8.47 7.81 2jzyA13 GLN 42 HA -0.02 -0.03 0.42 -0.75 4.36 3.97 2jzyA13 GLN 42 HB2 -0.03 0.11 0.23 -0.04 2.15 2.42 2jzyA13 GLN 42 HB3 -0.03 0.04 0.28 -0.04 2.02 2.27 2jzyA13 GLN 42 HG2 -0.01 0.00 -0.24 -0.04 2.40 2.12 2jzyA13 GLN 42 HG3 -0.01 -0.03 0.09 -0.04 2.39 2.39 2jzyA13 GLN 42 HE21 -0.00 -0.00 -0.05 -0.04 6.97 6.87 2jzyA13 GLN 42 HE22 -0.00 -0.05 -0.03 -0.04 7.69 7.57 2jzyA13 ARG 43 H -0.01 0.50 -0.34 -0.55 8.46 8.06 2jzyA13 ARG 43 HA -0.00 0.15 0.80 -0.75 4.34 4.54 2jzyA13 ARG 43 HB2 0.00 0.06 0.06 -0.04 1.90 1.97 2jzyA13 ARG 43 HB3 0.01 -0.04 0.13 -0.04 1.80 1.85 2jzyA13 ARG 43 HG2 -0.00 -0.01 -0.12 -0.04 1.67 1.50 2jzyA13 ARG 43 HG3 0.00 -0.10 -0.03 -0.04 1.67 1.50 2jzyA13 ARG 43 HD2 0.00 -0.03 0.00 -0.04 3.22 3.15 2jzyA13 ARG 43 HD3 -0.00 0.16 -0.08 -0.04 3.22 3.26 2jzyA13 THR 44 H -0.01 0.35 -0.58 -0.55 8.28 7.50 2jzyA13 THR 44 HA 0.00 -0.02 0.50 -0.75 4.39 4.12 2jzyA13 THR 44 HB -0.01 0.01 0.26 -0.04 4.32 4.55 2jzyA13 THR 44 HG23 -0.01 -0.03 -0.02 -0.04 1.22 1.12 2jzyA13 GLY 45 H 0.00 0.16 0.24 -0.55 8.43 8.29 2jzyA13 GLY 45 HA2 -0.01 -0.05 0.41 -0.51 4.01 3.86 2jzyA13 GLY 45 HA3 -0.00 0.17 0.74 -0.51 4.01 4.41 2jzyA13 GLU 46 H 0.01 0.56 -0.34 -0.55 8.60 8.28 2jzyA13 GLU 46 HA 0.00 0.10 0.92 -0.75 4.29 4.56 2jzyA13 GLU 46 HB2 0.01 -0.02 -0.01 -0.04 2.09 2.03 2jzyA13 GLU 46 HB3 0.00 -0.01 -0.07 -0.04 1.99 1.87 2jzyA13 GLU 46 HG2 0.00 0.11 -0.09 -0.04 2.34 2.32 2jzyA13 GLU 46 HG3 0.01 0.09 -0.00 -0.04 2.34 2.39 2jzyA13 VAL 47 H 0.01 0.11 0.10 -0.55 8.24 7.91 2jzyA13 VAL 47 HA 0.03 0.17 0.50 -0.75 4.13 4.08 2jzyA13 VAL 47 HB 0.01 0.03 0.03 -0.04 2.12 2.15 2jzyA13 VAL 47 HG13 0.01 -0.03 -0.23 -0.04 0.97 0.67 2jzyA13 VAL 47 HG23 0.00 0.00 -0.09 -0.04 0.95 0.82 2jzyA13 LEU 48 H 0.06 0.65 0.39 -0.55 8.37 8.92 2jzyA13 LEU 48 HA 0.03 0.20 0.92 -0.75 4.35 4.75 2jzyA13 LEU 48 HB2 0.03 -0.04 0.07 -0.04 1.64 1.65 2jzyA13 LEU 48 HB3 0.02 0.04 0.02 -0.04 1.64 1.68 2jzyA13 LEU 48 HG 0.06 0.10 0.22 -0.04 1.64 1.98 2jzyA13 LEU 48 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.76 2jzyA13 LEU 48 HD23 0.02 0.04 0.09 -0.04 0.89 1.00 2jzyA13 PRO 49 HA 0.06 0.18 0.52 -0.51 4.44 4.69 2jzyA13 PRO 49 HB2 0.01 -0.33 0.16 -0.04 2.28 2.08 2jzyA13 PRO 49 HB3 0.03 0.18 0.18 -0.04 2.02 2.37 2jzyA13 PRO 49 HG2 0.00 -0.10 0.02 -0.04 2.03 1.91 2jzyA13 PRO 49 HG3 0.01 0.12 0.09 -0.04 2.03 2.22 2jzyA13 PRO 49 HD2 0.02 0.15 0.21 -0.04 3.68 4.02 2jzyA13 PRO 49 HD3 0.02 0.25 0.21 -0.04 3.65 4.09 2jzyA13 ARG 50 H 0.04 0.08 0.24 -0.55 8.46 8.27 2jzyA13 ARG 50 HA 0.01 0.29 0.92 -0.75 4.34 4.81 2jzyA13 ARG 50 HB2 0.13 0.13 -0.03 -0.04 1.90 2.09 2jzyA13 ARG 50 HB3 0.06 0.02 0.09 -0.04 1.80 1.93 2jzyA13 ARG 50 HG2 -0.03 -0.01 0.09 -0.04 1.67 1.68 2jzyA13 ARG 50 HG3 0.01 -0.02 -0.00 -0.04 1.67 1.61 2jzyA13 ARG 50 HD2 0.03 0.09 -0.09 -0.04 3.22 3.21 2jzyA13 ARG 50 HD3 -0.00 -0.00 -0.36 -0.04 3.22 2.81 2jzyA13 SER 51 H -0.01 0.05 0.19 -0.55 8.46 8.15 2jzyA13 SER 51 HA -0.09 0.12 0.53 -0.75 4.49 4.30 2jzyA13 SER 51 HB2 -0.28 -0.05 0.11 -0.04 3.95 3.68 2jzyA13 SER 51 HB3 -0.09 0.07 0.17 -0.04 3.93 4.04 2jzyA13 LEU 52 H -0.06 0.03 -0.25 -0.55 8.37 7.55 2jzyA13 LEU 52 HA -0.10 0.13 0.37 -0.75 4.35 4.00 2jzyA13 LEU 52 HB2 -0.05 0.02 0.04 -0.04 1.64 1.61 2jzyA13 LEU 52 HB3 -0.03 -0.00 -0.03 -0.04 1.64 1.53 2jzyA13 LEU 52 HG -0.04 0.01 -0.06 -0.04 1.64 1.51 2jzyA13 LEU 52 HD13 -0.01 0.02 -0.03 -0.04 0.93 0.87 2jzyA13 LEU 52 HD23 -0.02 0.02 -0.32 -0.04 0.89 0.53 2jzyA13 ILE 53 H -0.03 0.09 -0.35 -0.55 8.25 7.41 2jzyA13 ILE 53 HA -0.02 0.14 0.30 -0.75 4.18 3.85 2jzyA13 ILE 53 HB -0.03 0.01 0.05 -0.04 1.89 1.88 2jzyA13 ILE 53 HG12 -0.02 0.05 -0.02 -0.04 1.49 1.46 2jzyA13 ILE 53 HG13 -0.01 -0.09 -0.03 -0.04 1.21 1.03 2jzyA13 ILE 53 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.74 2jzyA13 ILE 53 HD13 -0.02 0.05 0.03 -0.04 0.88 0.90 2jzyA13 SER 54 H -0.03 0.38 -0.29 -0.55 8.46 7.97 2jzyA13 SER 54 HA 0.04 -0.04 0.37 -0.75 4.49 4.11 2jzyA13 SER 54 HB2 -0.00 -0.04 0.18 -0.04 3.95 4.05 2jzyA13 SER 54 HB3 -0.07 0.19 0.19 -0.04 3.93 4.19 2jzyA13 SER 55 H -0.06 0.29 -0.66 -0.55 8.46 7.48 2jzyA13 SER 55 HA -0.09 -0.11 0.16 -0.75 4.49 3.70 2jzyA13 SER 55 HB2 -0.13 -0.14 -0.04 -0.04 3.95 3.60 2jzyA13 SER 55 HB3 -0.09 0.17 0.11 -0.04 3.93 4.08 2jzyA13 LEU 56 H -0.01 0.33 -0.33 -0.55 8.37 7.82 2jzyA13 LEU 56 HA 0.01 0.07 0.37 -0.75 4.35 4.04 2jzyA13 LEU 56 HB2 0.00 0.12 0.15 -0.04 1.64 1.87 2jzyA13 LEU 56 HB3 0.03 -0.05 0.02 -0.04 1.64 1.59 2jzyA13 LEU 56 HG 0.01 0.01 0.01 -0.04 1.64 1.62 2jzyA13 LEU 56 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 2jzyA13 LEU 56 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 2jzyA13 VAL 57 H 0.05 0.12 -0.87 -0.55 8.24 6.99 2jzyA13 VAL 57 HA 0.06 0.19 0.88 -0.75 4.13 4.50 2jzyA13 VAL 57 HB 0.11 -0.05 0.02 -0.04 2.12 2.16 2jzyA13 VAL 57 HG13 0.05 0.00 -0.04 -0.04 0.97 0.95 2jzyA13 VAL 57 HG23 0.06 0.03 -0.01 -0.04 0.95 1.00 2jzyA13 TRP 58 H 0.22 0.16 0.19 -0.55 7.97 8.00 2jzyA13 TRP 58 HA -0.01 0.14 0.75 -0.75 4.62 4.74 2jzyA13 TRP 58 HB2 -0.02 -0.06 0.10 -0.04 3.23 3.21 2jzyA13 TRP 58 HB3 -0.02 -0.07 0.27 -0.04 3.23 3.36 2jzyA13 TRP 58 HD1 -0.01 0.08 -0.00 -0.04 7.22 7.24 2jzyA13 TRP 58 HE1 -0.01 0.01 -0.06 -0.04 10.20 10.10 2jzyA13 TRP 58 HE3 -0.02 -0.04 0.02 -0.04 7.59 7.52 2jzyA13 TRP 58 HZ2 -0.00 0.02 -0.05 -0.04 7.44 7.37 2jzyA13 TRP 58 HZ3 -0.01 -0.09 -0.01 -0.04 7.13 6.98 2jzyA13 TRP 58 HH2 -0.00 -0.02 -0.04 -0.04 7.19 7.09 2jzyA13 ASN 59 H -0.06 0.20 0.16 -0.55 8.53 8.29 2jzyA13 ASN 59 HA -0.18 0.17 0.38 -0.75 4.76 4.38 2jzyA13 ASN 59 HB2 -0.36 -0.06 0.12 -0.04 2.88 2.54 2jzyA13 ASN 59 HB3 -0.38 0.30 -0.01 -0.04 2.79 2.66 2jzyA13 ASN 59 HD21 -0.49 0.07 -0.10 -0.04 7.03 6.47 2jzyA13 ASN 59 HD22 -1.11 -0.05 -0.13 -0.04 7.74 6.41 2jzyA13 MET 60 H -0.25 0.30 0.14 -0.55 8.47 8.11 2jzyA13 MET 60 HA -0.26 0.08 0.95 -0.75 4.52 4.54 2jzyA13 MET 60 HB2 -0.35 -0.18 0.03 -0.04 2.15 1.61 2jzyA13 MET 60 HB3 -0.20 0.17 -0.04 -0.04 2.03 1.91 2jzyA13 MET 60 HG2 -0.19 0.02 0.12 -0.04 2.63 2.54 2jzyA13 MET 60 HG3 -0.30 -0.01 -0.04 -0.04 2.56 2.17 2jzyA13 MET 60 HE3 -0.27 -0.00 -0.05 -0.04 2.10 1.73 2jzyA13 ASN 61 H -0.22 0.06 0.15 -0.55 8.53 7.97 2jzyA13 ASN 61 HA -0.07 0.28 0.75 -0.75 4.76 4.97 2jzyA13 ASN 61 HB2 -0.13 -0.09 -0.02 -0.04 2.88 2.60 2jzyA13 ASN 61 HB3 -0.04 0.07 0.14 -0.04 2.79 2.92 2jzyA13 ASN 61 HD21 -0.28 -0.06 -0.14 -0.04 7.03 6.52 2jzyA13 ASN 61 HD22 -0.36 0.06 -0.16 -0.04 7.74 7.24 2jzyA13 PHE 62 H -0.40 0.07 0.06 -0.55 8.34 7.52 2jzyA13 PHE 62 HA -0.02 -0.04 0.35 -0.75 4.62 4.16 2jzyA13 PHE 62 HB2 -0.03 0.20 -0.12 -0.04 3.15 3.16 2jzyA13 PHE 62 HB3 -0.02 0.02 0.22 -0.04 3.06 3.24 2jzyA13 PHE 62 HD2 -0.03 0.01 -0.12 -0.04 7.28 7.11 2jzyA13 PHE 62 HE2 -0.02 0.03 -0.03 -0.04 7.38 7.32 2jzyA13 PHE 62 HZ -0.02 0.04 -0.03 -0.04 7.32 7.27 2jzyA13 ASP 63 H -0.02 -0.10 -0.30 -0.55 8.40 7.43 2jzyA13 ASP 63 HA 0.05 0.26 0.77 -0.75 4.63 4.95 2jzyA13 ASP 63 HB2 0.02 0.17 -0.21 -0.04 2.71 2.65 2jzyA13 ASP 63 HB3 0.01 -0.09 -0.11 -0.04 2.70 2.47 2jzyA13 SER 64 H 0.03 0.27 0.05 -0.55 8.46 8.27 2jzyA13 SER 64 HA 0.03 0.15 0.94 -0.75 4.49 4.86 2jzyA13 SER 64 HB2 0.05 -0.08 0.09 -0.04 3.95 3.96 2jzyA13 SER 64 HB3 0.05 0.06 0.01 -0.04 3.93 4.01 2jzyA13 ASP 65 H 0.05 0.24 -0.04 -0.55 8.40 8.11 2jzyA13 ASP 65 HA 0.11 0.14 0.44 -0.75 4.63 4.57 2jzyA13 ASP 65 HB2 0.22 -0.05 0.17 -0.04 2.71 3.01 2jzyA13 ASP 65 HB3 0.42 0.08 0.06 -0.04 2.70 3.23 2jzyA13 THR 66 H 0.07 0.37 0.35 -0.55 8.28 8.52 2jzyA13 THR 66 HA 0.04 0.10 0.31 -0.75 4.39 4.09 2jzyA13 THR 66 HB 0.05 0.02 0.02 -0.04 4.32 4.37 2jzyA13 THR 66 HG23 0.05 -0.03 -0.26 -0.04 1.22 0.95 2jzyA13 ASN 67 H 0.05 0.08 -0.87 -0.55 8.53 7.26 2jzyA13 ASN 67 HA 0.04 -0.08 0.19 -0.75 4.76 4.15 2jzyA13 ASN 67 HB2 0.03 0.18 -0.00 -0.04 2.88 3.04 2jzyA13 ASN 67 HB3 0.04 -0.07 0.11 -0.04 2.79 2.83 2jzyA13 ASN 67 HD21 0.06 -0.06 -0.01 -0.04 7.03 6.98 2jzyA13 ASN 67 HD22 0.05 0.07 -0.03 -0.04 7.74 7.79 2jzyA13 VAL 68 H 0.07 0.66 -0.30 -0.55 8.24 8.12 2jzyA13 VAL 68 HA 0.01 0.14 0.35 -0.75 4.13 3.87 2jzyA13 VAL 68 HB 0.07 0.16 0.08 -0.04 2.12 2.39 2jzyA13 VAL 68 HG13 0.17 -0.09 -0.01 -0.04 0.97 1.00 2jzyA13 VAL 68 HG23 -0.00 -0.01 0.03 -0.04 0.95 0.92 2jzyA13 ILE 69 H 0.01 0.02 -0.36 -0.55 8.25 7.37 2jzyA13 ILE 69 HA -0.04 0.15 0.47 -0.75 4.18 4.00 2jzyA13 ILE 69 HB -0.08 -0.09 0.08 -0.04 1.89 1.76 2jzyA13 ILE 69 HG12 0.03 -0.10 0.04 -0.04 1.49 1.42 2jzyA13 ILE 69 HG13 -0.01 0.15 0.06 -0.04 1.21 1.36 2jzyA13 ILE 69 HG23 -0.13 0.03 -0.11 -0.04 0.93 0.68 2jzyA13 ILE 69 HD13 0.02 0.02 -0.07 -0.04 0.88 0.81 2jzyA13 ASP 70 H -0.09 0.05 -0.08 -0.55 8.40 7.73 2jzyA13 ASP 70 HA -0.38 0.08 0.36 -0.75 4.63 3.94 2jzyA13 ASP 70 HB2 -0.07 0.02 0.08 -0.04 2.71 2.69 2jzyA13 ASP 70 HB3 0.00 0.02 0.11 -0.04 2.70 2.79 2jzyA13 VAL 71 H -0.03 0.51 -0.35 -0.55 8.24 7.82 2jzyA13 VAL 71 HA -0.01 0.06 0.47 -0.75 4.13 3.90 2jzyA13 VAL 71 HB -0.01 0.06 0.06 -0.04 2.12 2.19 2jzyA13 VAL 71 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.86 2jzyA13 VAL 71 HG23 0.01 0.00 -0.02 -0.04 0.95 0.90 2jzyA13 ALA 72 H -0.04 0.34 -0.33 -0.55 8.40 7.82 2jzyA13 ALA 72 HA -0.03 0.03 0.45 -0.75 4.34 4.03 2jzyA13 ALA 72 HB3 -0.03 0.01 0.12 -0.04 1.41 1.47 2jzyA13 VAL 73 H -0.08 0.43 -0.25 -0.55 8.24 7.79 2jzyA13 VAL 73 HA -0.05 0.07 0.52 -0.75 4.13 3.92 2jzyA13 VAL 73 HB -0.10 0.09 0.04 -0.04 2.12 2.11 2jzyA13 VAL 73 HG13 -0.03 -0.00 -0.08 -0.04 0.97 0.82 2jzyA13 VAL 73 HG23 -0.14 0.04 -0.05 -0.04 0.95 0.76 2jzyA13 ARG 74 H -0.04 0.41 -0.14 -0.55 8.46 8.14 2jzyA13 ARG 74 HA 0.00 0.07 0.49 -0.75 4.34 4.15 2jzyA13 ARG 74 HB2 -0.00 0.04 0.15 -0.04 1.90 2.04 2jzyA13 ARG 74 HB3 0.01 -0.00 0.03 -0.04 1.80 1.80 2jzyA13 ARG 74 HG2 0.01 -0.04 0.06 -0.04 1.67 1.66 2jzyA13 ARG 74 HG3 0.03 -0.02 0.00 -0.04 1.67 1.64 2jzyA13 ARG 74 HD2 0.03 -0.02 0.01 -0.04 3.22 3.19 2jzyA13 ARG 74 HD3 0.06 0.00 -0.01 -0.04 3.22 3.22 2jzyA13 ARG 75 H -0.02 0.49 -0.22 -0.55 8.46 8.16 2jzyA13 ARG 75 HA -0.01 0.10 0.49 -0.75 4.34 4.17 2jzyA13 ARG 75 HB2 -0.01 -0.03 0.04 -0.04 1.90 1.85 2jzyA13 ARG 75 HB3 -0.01 0.12 0.13 -0.04 1.80 2.00 2jzyA13 ARG 75 HG2 -0.02 0.02 0.27 -0.04 1.67 1.90 2jzyA13 ARG 75 HG3 -0.02 -0.02 -0.17 -0.04 1.67 1.41 2jzyA13 ARG 75 HD2 -0.02 0.01 -0.13 -0.04 3.22 3.04 2jzyA13 ARG 75 HD3 -0.02 -0.09 0.01 -0.04 3.22 3.07 2jzyA13 LEU 76 H -0.02 0.35 -0.26 -0.55 8.37 7.89 2jzyA13 LEU 76 HA -0.02 0.08 0.52 -0.75 4.35 4.17 2jzyA13 LEU 76 HB2 -0.03 -0.08 0.13 -0.04 1.64 1.62 2jzyA13 LEU 76 HB3 -0.03 0.22 0.23 -0.04 1.64 2.02 2jzyA13 LEU 76 HG -0.03 0.13 0.15 -0.04 1.64 1.85 2jzyA13 LEU 76 HD13 -0.03 -0.02 -0.21 -0.04 0.93 0.62 2jzyA13 LEU 76 HD23 -0.04 0.02 0.02 -0.04 0.89 0.85 2jzyA13 ARG 77 H -0.02 0.45 -0.25 -0.55 8.46 8.09 2jzyA13 ARG 77 HA -0.02 -0.02 0.52 -0.75 4.34 4.06 2jzyA13 ARG 77 HB2 0.01 -0.06 0.07 -0.04 1.90 1.88 2jzyA13 ARG 77 HB3 -0.00 0.20 0.16 -0.04 1.80 2.12 2jzyA13 ARG 77 HG2 0.01 -0.05 0.02 -0.04 1.67 1.62 2jzyA13 ARG 77 HG3 0.00 0.17 0.04 -0.04 1.67 1.84 2jzyA13 ARG 77 HD2 0.02 0.04 -0.19 -0.04 3.22 3.05 2jzyA13 ARG 77 HD3 0.02 -0.08 -0.55 -0.04 3.22 2.57 2jzyA13 SER 78 H -0.01 0.30 -0.52 -0.55 8.46 7.68 2jzyA13 SER 78 HA 0.01 0.07 0.45 -0.75 4.49 4.26 2jzyA13 SER 78 HB2 0.01 -0.04 0.13 -0.04 3.95 4.01 2jzyA13 SER 78 HB3 0.01 0.01 0.11 -0.04 3.93 4.01 2jzyA13 LYS 79 H -0.02 0.11 -0.85 -0.55 8.42 7.11 2jzyA13 LYS 79 HA -0.01 0.17 0.72 -0.75 4.32 4.44 2jzyA13 LYS 79 HB2 -0.03 0.19 0.21 -0.04 1.87 2.21 2jzyA13 LYS 79 HB3 -0.03 -0.03 -0.00 -0.04 1.79 1.68 2jzyA13 LYS 79 HG2 -0.01 0.09 -0.04 -0.04 1.46 1.46 2jzyA13 LYS 79 HG3 -0.01 -0.08 0.03 -0.04 1.46 1.36 2jzyA13 LYS 79 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.61 2jzyA13 LYS 79 HD3 -0.01 0.03 0.06 -0.04 1.68 1.73 2jzyA13 LYS 79 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 2jzyA13 LYS 79 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.96 2jzyA13 ILE 80 H -0.07 0.12 0.08 -0.55 8.25 7.82 2jzyA13 ILE 80 HA -0.24 0.28 0.93 -0.75 4.18 4.39 2jzyA13 ILE 80 HB -0.27 0.05 0.01 -0.04 1.89 1.64 2jzyA13 ILE 80 HG12 -1.68 0.02 0.02 -0.04 1.49 -0.19 2jzyA13 ILE 80 HG13 -0.75 -0.00 0.02 -0.04 1.21 0.43 2jzyA13 ILE 80 HG23 -0.14 0.01 0.11 -0.04 0.93 0.87 2jzyA13 ILE 80 HD13 -0.34 0.00 -0.23 -0.04 0.88 0.27 2jzyA13 ASP 81 H -0.07 0.09 0.24 -0.55 8.40 8.11 2jzyA13 ASP 81 HA 0.08 -0.03 0.57 -0.75 4.63 4.50 2jzyA13 ASP 81 HB2 -0.01 -0.09 0.32 -0.04 2.71 2.90 2jzyA13 ASP 81 HB3 0.03 0.05 0.10 -0.04 2.70 2.84 2jzyA13 ASP 82 H 0.02 0.00 -0.71 -0.55 8.40 7.16 2jzyA13 ASP 82 HA 0.04 0.06 0.38 -0.75 4.63 4.36 2jzyA13 ASP 82 HB2 0.02 -0.02 -0.30 -0.04 2.71 2.37 2jzyA13 ASP 82 HB3 0.04 0.03 -0.19 -0.04 2.70 2.54 2jzyA13 ASP 83 H 0.18 0.23 -0.55 -0.55 8.40 7.71 2jzyA13 ASP 83 HA 0.09 0.13 0.48 -0.75 4.63 4.57 2jzyA13 ASP 83 HB2 0.10 0.01 -0.32 -0.04 2.71 2.45 2jzyA13 ASP 83 HB3 0.20 0.02 0.03 -0.04 2.70 2.90 2jzyA13 PHE 84 H 0.24 0.11 -0.04 -0.55 8.34 8.09 2jzyA13 PHE 84 HA 0.01 0.21 0.95 -0.75 4.62 5.03 2jzyA13 PHE 84 HB2 0.01 0.03 0.07 -0.04 3.15 3.23 2jzyA13 PHE 84 HB3 0.01 -0.06 -0.04 -0.04 3.06 2.93 2jzyA13 PHE 84 HD2 0.01 -0.09 -0.28 -0.04 7.28 6.88 2jzyA13 PHE 84 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.34 2jzyA13 PHE 84 HZ 0.01 -0.03 0.01 -0.04 7.32 7.27 2jzyA13 GLU 85 H 0.15 0.19 0.24 -0.55 8.60 8.64 2jzyA13 GLU 85 HA 0.06 0.16 0.71 -0.75 4.29 4.46 2jzyA13 GLU 85 HB2 0.09 -0.08 -0.00 -0.04 2.09 2.06 2jzyA13 GLU 85 HB3 0.06 0.03 0.04 -0.04 1.99 2.07 2jzyA13 GLU 85 HG2 0.05 -0.11 0.04 -0.04 2.34 2.28 2jzyA13 GLU 85 HG3 0.09 0.29 -0.19 -0.04 2.34 2.48 2jzyA13 PRO 86 HA 0.04 0.15 0.40 -0.51 4.44 4.52 2jzyA13 PRO 86 HB2 0.05 0.01 0.04 -0.04 2.28 2.34 2jzyA13 PRO 86 HB3 0.03 0.08 0.10 -0.04 2.02 2.19 2jzyA13 PRO 86 HG2 0.03 -0.04 -0.05 -0.04 2.03 1.94 2jzyA13 PRO 86 HG3 0.02 0.03 0.06 -0.04 2.03 2.11 2jzyA13 PRO 86 HD2 0.04 0.04 0.18 -0.04 3.68 3.90 2jzyA13 PRO 86 HD3 0.03 0.21 0.14 -0.04 3.65 3.98 2jzyA13 LYS 87 H 0.06 0.13 0.12 -0.55 8.42 8.18 2jzyA13 LYS 87 HA 0.06 0.08 0.47 -0.75 4.32 4.18 2jzyA13 LYS 87 HB2 0.05 0.05 0.10 -0.04 1.87 2.03 2jzyA13 LYS 87 HB3 0.04 0.06 0.15 -0.04 1.79 1.99 2jzyA13 LYS 87 HG2 0.06 0.02 0.13 -0.04 1.46 1.63 2jzyA13 LYS 87 HG3 0.13 -0.07 0.19 -0.04 1.46 1.68 2jzyA13 LYS 87 HD2 0.10 0.03 0.03 -0.04 1.69 1.80 2jzyA13 LYS 87 HD3 -0.01 0.03 0.05 -0.04 1.68 1.71 2jzyA13 LYS 87 HE2 0.07 0.01 0.03 -0.04 2.99 3.07 2jzyA13 LYS 87 HE3 0.20 -0.06 0.04 -0.04 2.99 3.13 2jzyA13 LEU 88 H 0.07 0.33 0.30 -0.55 8.37 8.53 2jzyA13 LEU 88 HA 0.08 0.39 0.71 -0.75 4.35 4.78 2jzyA13 LEU 88 HB2 0.05 0.08 0.07 -0.04 1.64 1.80 2jzyA13 LEU 88 HB3 0.04 -0.08 0.10 -0.04 1.64 1.66 2jzyA13 LEU 88 HG 0.02 0.00 -0.28 -0.04 1.64 1.34 2jzyA13 LEU 88 HD13 0.04 -0.02 -0.18 -0.04 0.93 0.73 2jzyA13 LEU 88 HD23 0.02 -0.04 -0.10 -0.04 0.89 0.73 2jzyA13 ILE 89 H 0.14 0.06 -0.40 -0.55 8.25 7.49 2jzyA13 ILE 89 HA 0.14 0.24 1.00 -0.75 4.18 4.80 2jzyA13 ILE 89 HB 0.07 -0.02 0.13 -0.04 1.89 2.04 2jzyA13 ILE 89 HG12 0.06 0.07 -0.15 -0.04 1.49 1.42 2jzyA13 ILE 89 HG13 0.06 -0.12 -0.13 -0.04 1.21 0.98 2jzyA13 ILE 89 HG23 0.16 0.01 -0.11 -0.04 0.93 0.95 2jzyA13 ILE 89 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.75 2jzyA13 HIS 90 H 0.21 0.51 0.23 -0.55 8.41 8.81 2jzyA13 HIS 90 HA 0.00 0.16 0.93 -0.75 4.63 4.97 2jzyA13 HIS 90 HB2 0.01 0.01 -0.11 -0.04 3.26 3.13 2jzyA13 HIS 90 HB3 -0.01 -0.01 -0.13 -0.04 3.20 3.00 2jzyA13 HIS 90 HD2 0.02 -0.14 -0.60 -0.04 6.97 6.21 2jzyA13 HIS 90 HE1 0.00 -0.02 -0.05 -0.04 7.75 7.63 2jzyA13 THR 91 H -0.06 0.23 0.14 -0.55 8.28 8.04 2jzyA13 THR 91 HA -0.16 0.08 0.90 -0.75 4.39 4.46 2jzyA13 THR 91 HB -0.26 -0.01 0.04 -0.04 4.32 4.05 2jzyA13 THR 91 HG23 -0.44 -0.05 -0.11 -0.04 1.22 0.59 2jzyA13 VAL 92 H -0.10 0.11 -0.04 -0.55 8.24 7.66 2jzyA13 VAL 92 HA -0.03 0.18 0.76 -0.75 4.13 4.29 2jzyA13 VAL 92 HB -0.03 -0.11 -0.00 -0.04 2.12 1.94 2jzyA13 VAL 92 HG13 -0.01 0.04 -0.23 -0.04 0.97 0.73 2jzyA13 VAL 92 HG23 -0.00 0.03 -0.18 -0.04 0.95 0.76 2jzyA13 ARG 93 H -0.04 0.23 0.08 -0.55 8.46 8.18 2jzyA13 ARG 93 HA -0.05 -0.04 0.34 -0.75 4.34 3.83 2jzyA13 ARG 93 HB2 -0.03 0.03 0.12 -0.04 1.90 1.98 2jzyA13 ARG 93 HB3 -0.02 0.03 0.17 -0.04 1.80 1.94 2jzyA13 ARG 93 HG2 -0.02 0.02 0.00 -0.04 1.67 1.63 2jzyA13 ARG 93 HG3 -0.02 0.04 -0.18 -0.04 1.67 1.47 2jzyA13 ARG 93 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.15 2jzyA13 ARG 93 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.16 2jzyA13 GLY 94 H -0.03 0.03 0.28 -0.55 8.43 8.16 2jzyA13 GLY 94 HA2 -0.01 -0.02 0.30 -0.51 4.01 3.77 2jzyA13 GLY 94 HA3 -0.01 0.21 0.85 -0.51 4.01 4.55 2jzyA13 ALA 95 H -0.03 0.03 0.12 -0.55 8.40 7.97 2jzyA13 ALA 95 HA 0.00 0.20 0.76 -0.75 4.34 4.54 2jzyA13 ALA 95 HB3 -0.01 -0.01 -0.07 -0.04 1.41 1.27 2jzyA13 GLY 96 H -0.05 0.15 0.02 -0.55 8.43 8.01 2jzyA13 GLY 96 HA2 0.04 -0.08 0.35 -0.51 4.01 3.81 2jzyA13 GLY 96 HA3 0.06 0.30 0.44 -0.51 4.01 4.30 2jzyA13 TYR 97 H 0.11 0.63 0.27 -0.55 8.29 8.75 2jzyA13 TYR 97 HA 0.02 0.06 0.76 -0.75 4.56 4.64 2jzyA13 TYR 97 HB2 0.01 0.01 -0.10 -0.04 3.06 2.94 2jzyA13 TYR 97 HB3 0.01 0.04 -0.06 -0.04 2.98 2.93 2jzyA13 TYR 97 HD2 0.01 -0.02 -0.19 -0.04 7.15 6.91 2jzyA13 TYR 97 HE2 0.01 -0.03 -0.05 -0.04 6.85 6.73 2jzyA13 VAL 98 H 0.12 0.56 0.35 -0.55 8.24 8.72 2jzyA13 VAL 98 HA 0.07 0.21 0.77 -0.75 4.13 4.43 2jzyA13 VAL 98 HB 0.03 -0.12 -0.33 -0.04 2.12 1.67 2jzyA13 VAL 98 HG13 0.04 0.01 -0.29 -0.04 0.97 0.69 2jzyA13 VAL 98 HG23 0.02 0.01 -0.23 -0.04 0.95 0.72 2jzyA13 LEU 99 H 0.04 0.23 0.19 -0.55 8.37 8.28 2jzyA13 LEU 99 HA 0.07 0.27 1.16 -0.75 4.35 5.10 2jzyA13 LEU 99 HB2 0.04 0.10 0.11 -0.04 1.64 1.84 2jzyA13 LEU 99 HB3 0.04 -0.07 -0.06 -0.04 1.64 1.51 2jzyA13 LEU 99 HG 0.01 -0.03 -0.22 -0.04 1.64 1.36 2jzyA13 LEU 99 HD13 0.00 -0.01 -0.17 -0.04 0.93 0.71 2jzyA13 LEU 99 HD23 0.01 -0.02 0.10 -0.04 0.89 0.94 2jzyA13 GLU 100 H 0.02 0.50 0.23 -0.55 8.60 8.80 2jzyA13 GLU 100 HA -0.02 0.02 0.45 -0.75 4.29 3.98 2jzyA13 GLU 100 HB2 -0.04 0.09 -0.42 -0.04 2.09 1.68 2jzyA13 GLU 100 HB3 -0.13 0.02 -0.18 -0.04 1.99 1.65 2jzyA13 GLU 100 HG2 -0.06 0.05 0.09 -0.04 2.34 2.38 2jzyA13 GLU 100 HG3 -0.03 -0.01 0.19 -0.04 2.34 2.45 2jzyA13 ILE 101 H -0.04 0.14 0.15 -0.55 8.25 7.96 2jzyA13 ILE 101 HA -0.03 0.21 0.70 -0.75 4.18 4.31 2jzyA13 ILE 101 HB -0.01 -0.10 0.12 -0.04 1.89 1.86 2jzyA13 ILE 101 HG12 -0.02 0.08 0.12 -0.04 1.49 1.62 2jzyA13 ILE 101 HG13 -0.03 -0.11 -0.13 -0.04 1.21 0.89 2jzyA13 ILE 101 HG23 0.00 -0.03 0.02 -0.04 0.93 0.89 2jzyA13 ILE 101 HD13 -0.01 0.04 -0.02 -0.04 0.88 0.84 2jzyA13 ARG 102 H -0.01 0.14 0.15 -0.55 8.46 8.18 2jzyA13 ARG 102 HA -0.07 0.22 0.60 -0.75 4.34 4.34 2jzyA13 ARG 102 HB2 0.01 0.05 0.05 -0.04 1.90 1.97 2jzyA13 ARG 102 HB3 0.02 0.07 0.06 -0.04 1.80 1.91 2jzyA13 ARG 102 HG2 0.04 0.03 0.03 -0.04 1.67 1.72 2jzyA13 ARG 102 HG3 0.01 -0.19 0.12 -0.04 1.67 1.57 2jzyA13 ARG 102 HD2 0.01 0.01 -0.37 -0.04 3.22 2.82 2jzyA13 ARG 102 HD3 0.01 0.04 -0.17 -0.04 3.22 3.07 2jzyA13 GLU 103 H -0.01 -0.03 -0.01 -0.55 8.60 8.01 2jzyA13 GLU 103 HA -0.00 0.12 0.36 -0.75 4.29 4.01 2jzyA13 GLU 103 HB2 -0.00 -0.04 0.00 -0.04 2.09 2.01 2jzyA13 GLU 103 HB3 -0.00 0.09 0.04 -0.04 1.99 2.08 2jzyA13 GLU 103 HG2 0.00 -0.15 0.11 -0.04 2.34 2.26 2jzyA13 GLU 103 HG3 0.00 0.07 0.05 -0.04 2.34 2.42 2jzyA13 GLU 104 H -0.02 -0.04 -0.58 -0.55 8.60 7.42 2jzyA13 GLU 104 HA -0.01 0.07 0.10 -0.75 4.29 3.70 2jzyA13 GLU 104 HB2 -0.02 -0.10 -0.01 -0.04 2.09 1.92 2jzyA13 GLU 104 HB3 -0.03 0.14 -0.04 -0.04 1.99 2.02 2jzyA13 GLU 104 HG2 -0.02 0.03 0.01 -0.04 2.34 2.32 2jzyA13 GLU 104 HG3 -0.01 0.01 0.02 -0.04 2.34 2.31