============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 9 1.000 39.490 21.608 18.653 -99.200 -91.000 TYR 12 0.840 43.972 21.759 13.327 -99.200 -91.000 PHE 20 1.000 34.022 29.136 6.297 -99.200 -91.000 TYR 22 0.840 32.638 32.650 10.231 -99.200 -91.000 TRP 24 1.040 40.089 36.832 19.351 -99.200 -91.000 TRP6 24 1.020 41.335 34.881 18.723 -99.200 -91.000 TYR 31 0.840 36.753 23.972 21.529 -99.200 -91.000 TYR 53 0.840 22.956 25.726 -0.804 -99.200 -91.000 TYR 58 0.840 14.119 28.452 5.881 -99.200 -91.000 HIS 62 0.900 10.903 28.923 3.542 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz0A12 GLY 1 HA2 0.00 -0.14 0.14 -0.51 4.01 3.51 2jz0A12 GLY 1 HA3 -0.01 -0.00 0.11 -0.51 4.01 3.60 2jz0A12 SER 2 H 0.01 -0.05 0.01 -0.55 8.46 7.89 2jz0A12 SER 2 HA 0.00 0.04 0.41 -0.75 4.49 4.19 2jz0A12 SER 2 HB2 0.00 0.02 0.20 -0.04 3.95 4.12 2jz0A12 SER 2 HB3 0.00 0.04 -0.46 -0.04 3.93 3.47 2jz0A12 PRO 3 HA 0.01 0.22 0.49 -0.51 4.44 4.65 2jz0A12 PRO 3 HB2 0.02 -0.22 0.27 -0.04 2.28 2.30 2jz0A12 PRO 3 HB3 0.01 0.14 0.16 -0.04 2.02 2.29 2jz0A12 PRO 3 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 2jz0A12 PRO 3 HG3 0.01 0.15 0.07 -0.04 2.03 2.22 2jz0A12 PRO 3 HD2 0.01 -0.11 0.15 -0.04 3.68 3.69 2jz0A12 PRO 3 HD3 0.01 0.29 0.07 -0.04 3.65 3.98 2jz0A12 LEU 4 H 0.02 0.21 0.18 -0.55 8.37 8.23 2jz0A12 LEU 4 HA 0.01 0.12 0.50 -0.75 4.35 4.23 2jz0A12 LEU 4 HB2 0.01 0.04 0.08 -0.04 1.64 1.74 2jz0A12 LEU 4 HB3 -0.00 -0.07 0.06 -0.04 1.64 1.58 2jz0A12 LEU 4 HG 0.01 0.06 0.05 -0.04 1.64 1.72 2jz0A12 LEU 4 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 2jz0A12 LEU 4 HD23 0.01 0.01 0.09 -0.04 0.89 0.96 2jz0A12 GLY 5 H 0.03 0.06 -0.28 -0.55 8.43 7.69 2jz0A12 GLY 5 HA2 0.07 0.07 0.28 -0.51 4.01 3.91 2jz0A12 GLY 5 HA3 0.04 0.07 0.21 -0.51 4.01 3.83 2jz0A12 GLN 6 H 0.03 0.14 -0.67 -0.55 8.47 7.43 2jz0A12 GLN 6 HA 0.08 0.12 0.64 -0.75 4.36 4.44 2jz0A12 GLN 6 HB2 0.01 0.03 0.00 -0.04 2.15 2.15 2jz0A12 GLN 6 HB3 0.03 0.04 0.07 -0.04 2.02 2.12 2jz0A12 GLN 6 HG2 0.07 -0.02 -0.28 -0.04 2.40 2.13 2jz0A12 GLN 6 HG3 0.09 -0.03 -0.01 -0.04 2.39 2.40 2jz0A12 GLN 6 HE21 0.04 -0.03 -0.05 -0.04 6.97 6.89 2jz0A12 GLN 6 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.64 2jz0A12 ASP 7 H 0.03 0.14 0.11 -0.55 8.40 8.13 2jz0A12 ASP 7 HA 0.05 0.02 0.38 -0.75 4.63 4.32 2jz0A12 ASP 7 HB2 0.00 -0.07 0.26 -0.04 2.71 2.86 2jz0A12 ASP 7 HB3 0.00 0.01 0.04 -0.04 2.70 2.71 2jz0A12 VAL 8 H -0.04 0.42 -0.20 -0.55 8.24 7.87 2jz0A12 VAL 8 HA -0.34 -0.01 0.32 -0.75 4.13 3.35 2jz0A12 VAL 8 HB -0.39 0.07 -0.11 -0.04 2.12 1.64 2jz0A12 VAL 8 HG13 -0.07 -0.01 -0.01 -0.04 0.97 0.84 2jz0A12 VAL 8 HG23 0.01 -0.02 -0.36 -0.04 0.95 0.54 2jz0A12 PHE 9 H 0.04 0.25 -0.55 -0.55 8.34 7.54 2jz0A12 PHE 9 HA -0.03 -0.02 0.40 -0.75 4.62 4.23 2jz0A12 PHE 9 HB2 -0.01 0.25 0.32 -0.04 3.15 3.67 2jz0A12 PHE 9 HB3 0.03 0.01 0.25 -0.04 3.06 3.31 2jz0A12 PHE 9 HD2 0.03 0.00 -0.09 -0.04 7.28 7.18 2jz0A12 PHE 9 HE2 -0.64 0.04 -0.04 -0.04 7.38 6.69 2jz0A12 PHE 9 HZ -0.45 -0.01 0.01 -0.04 7.32 6.84 2jz0A12 LEU 10 H 0.20 0.75 0.09 -0.55 8.37 8.86 2jz0A12 LEU 10 HA 0.21 -0.03 0.40 -0.75 4.35 4.17 2jz0A12 LEU 10 HB2 0.11 0.05 0.11 -0.04 1.64 1.87 2jz0A12 LEU 10 HB3 0.17 -0.05 0.06 -0.04 1.64 1.77 2jz0A12 LEU 10 HG 0.20 0.16 0.00 -0.04 1.64 1.97 2jz0A12 LEU 10 HD13 0.11 -0.02 -0.05 -0.04 0.93 0.93 2jz0A12 LEU 10 HD23 0.29 -0.01 -0.03 -0.04 0.89 1.09 2jz0A12 ASP 11 H -0.07 1.03 -0.21 -0.55 8.40 8.60 2jz0A12 ASP 11 HA 0.04 -0.04 0.38 -0.75 4.63 4.26 2jz0A12 ASP 11 HB2 -0.33 0.10 0.23 -0.04 2.71 2.67 2jz0A12 ASP 11 HB3 -0.05 -0.07 0.03 -0.04 2.70 2.57 2jz0A12 TYR 12 H -0.49 0.94 0.10 -0.55 8.29 8.29 2jz0A12 TYR 12 HA -0.02 -0.09 0.42 -0.75 4.56 4.13 2jz0A12 TYR 12 HB2 -0.26 0.13 0.19 -0.04 3.06 3.08 2jz0A12 TYR 12 HB3 -0.12 -0.14 0.12 -0.04 2.98 2.80 2jz0A12 TYR 12 HD2 -0.20 -0.06 0.07 -0.04 7.15 6.92 2jz0A12 TYR 12 HE2 -0.02 -0.03 -0.03 -0.04 6.85 6.73 2jz0A12 CYS 13 H 0.02 0.66 -0.25 -0.55 8.50 8.38 2jz0A12 CYS 13 HA 0.04 -0.06 0.32 -0.75 4.58 4.13 2jz0A12 CYS 13 HB2 0.10 0.13 0.22 -0.04 2.97 3.37 2jz0A12 CYS 13 HB3 0.06 -0.08 0.01 -0.04 2.97 2.92 2jz0A12 GLN 14 H 0.14 0.79 0.05 -0.55 8.47 8.89 2jz0A12 GLN 14 HA 0.25 -0.03 0.33 -0.75 4.36 4.15 2jz0A12 GLN 14 HB2 0.25 0.04 0.16 -0.04 2.15 2.55 2jz0A12 GLN 14 HB3 0.14 0.05 0.11 -0.04 2.02 2.29 2jz0A12 GLN 14 HG2 0.40 -0.02 0.05 -0.04 2.40 2.79 2jz0A12 GLN 14 HG3 0.17 -0.04 0.01 -0.04 2.39 2.50 2jz0A12 GLN 14 HE21 0.10 -0.01 -0.03 -0.04 6.97 6.99 2jz0A12 GLN 14 HE22 0.17 0.01 -0.01 -0.04 7.69 7.81 2jz0A12 LYS 15 H 0.13 0.71 -0.30 -0.55 8.42 8.40 2jz0A12 LYS 15 HA 0.10 0.01 0.51 -0.75 4.32 4.18 2jz0A12 LYS 15 HB2 0.14 0.06 0.31 -0.04 1.87 2.34 2jz0A12 LYS 15 HB3 0.09 -0.08 0.08 -0.04 1.79 1.84 2jz0A12 LYS 15 HG2 0.11 0.19 -0.02 -0.04 1.46 1.69 2jz0A12 LYS 15 HG3 0.16 -0.08 -0.08 -0.04 1.46 1.42 2jz0A12 LYS 15 HD2 0.07 -0.03 0.01 -0.04 1.69 1.70 2jz0A12 LYS 15 HD3 0.07 0.01 -0.02 -0.04 1.68 1.70 2jz0A12 LYS 15 HE2 0.06 0.00 -0.05 -0.04 2.99 2.96 2jz0A12 LYS 15 HE3 0.08 -0.03 -0.03 -0.04 2.99 2.97 2jz0A12 LEU 16 H 0.13 1.20 0.29 -0.55 8.37 9.44 2jz0A12 LEU 16 HA 0.21 -0.09 0.40 -0.75 4.35 4.13 2jz0A12 LEU 16 HB2 0.09 0.01 0.11 -0.04 1.64 1.81 2jz0A12 LEU 16 HB3 0.11 0.06 0.11 -0.04 1.64 1.88 2jz0A12 LEU 16 HG 0.21 -0.00 -0.02 -0.04 1.64 1.78 2jz0A12 LEU 16 HD13 0.21 -0.03 0.03 -0.04 0.93 1.11 2jz0A12 LEU 16 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 2jz0A12 LEU 17 H 0.17 1.22 -0.24 -0.55 8.37 8.96 2jz0A12 LEU 17 HA 0.32 -0.10 0.33 -0.75 4.35 4.16 2jz0A12 LEU 17 HB2 0.17 0.02 -0.12 -0.04 1.64 1.67 2jz0A12 LEU 17 HB3 0.22 0.18 0.07 -0.04 1.64 2.06 2jz0A12 LEU 17 HG 0.25 0.16 -0.01 -0.04 1.64 2.00 2jz0A12 LEU 17 HD13 0.07 -0.04 -0.22 -0.04 0.93 0.69 2jz0A12 LEU 17 HD23 0.35 -0.03 -0.14 -0.04 0.89 1.03 2jz0A12 GLU 18 H 0.15 0.48 -0.30 -0.55 8.60 8.38 2jz0A12 GLU 18 HA 0.08 0.05 0.69 -0.75 4.29 4.36 2jz0A12 GLU 18 HB2 0.06 -0.08 0.12 -0.04 2.09 2.14 2jz0A12 GLU 18 HB3 0.10 0.22 0.29 -0.04 1.99 2.55 2jz0A12 GLU 18 HG2 0.05 0.05 0.15 -0.04 2.34 2.56 2jz0A12 GLU 18 HG3 0.02 -0.05 -0.24 -0.04 2.34 2.03 2jz0A12 LYS 19 H 0.10 0.98 0.20 -0.55 8.42 9.14 2jz0A12 LYS 19 HA -0.09 -0.02 0.37 -0.75 4.32 3.83 2jz0A12 LYS 19 HB2 0.05 -0.03 0.05 -0.04 1.87 1.90 2jz0A12 LYS 19 HB3 0.11 0.04 0.07 -0.04 1.79 1.97 2jz0A12 LYS 19 HG2 -0.35 0.04 0.04 -0.04 1.46 1.15 2jz0A12 LYS 19 HG3 -0.09 -0.03 0.05 -0.04 1.46 1.35 2jz0A12 LYS 19 HD2 0.03 -0.06 -0.03 -0.04 1.69 1.59 2jz0A12 LYS 19 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 2jz0A12 LYS 19 HE2 -0.06 0.00 -0.02 -0.04 2.99 2.87 2jz0A12 LYS 19 HE3 -0.01 -0.06 -0.05 -0.04 2.99 2.83 2jz0A12 PHE 20 H 0.20 0.42 -0.52 -0.55 8.34 7.89 2jz0A12 PHE 20 HA -0.19 0.12 0.75 -0.75 4.62 4.56 2jz0A12 PHE 20 HB2 -0.19 0.11 0.04 -0.04 3.15 3.06 2jz0A12 PHE 20 HB3 -1.16 -0.05 0.07 -0.04 3.06 1.88 2jz0A12 PHE 20 HD2 -0.04 0.11 0.00 -0.04 7.28 7.31 2jz0A12 PHE 20 HE2 0.04 -0.05 -0.05 -0.04 7.38 7.28 2jz0A12 PHE 20 HZ 0.04 -0.04 0.02 -0.04 7.32 7.30 2jz0A12 ARG 21 H 0.02 0.14 -0.44 -0.55 8.46 7.63 2jz0A12 ARG 21 HA 0.04 -0.02 0.46 -0.75 4.34 4.07 2jz0A12 ARG 21 HB2 -0.06 0.13 -0.01 -0.04 1.90 1.91 2jz0A12 ARG 21 HB3 0.00 -0.12 0.19 -0.04 1.80 1.83 2jz0A12 ARG 21 HG2 -0.06 0.11 -0.29 -0.04 1.67 1.39 2jz0A12 ARG 21 HG3 -0.04 -0.09 -0.08 -0.04 1.67 1.42 2jz0A12 ARG 21 HD2 0.01 -0.06 0.08 -0.04 3.22 3.21 2jz0A12 ARG 21 HD3 -0.00 0.18 0.12 -0.04 3.22 3.48 2jz0A12 TYR 22 H 0.12 0.27 -0.12 -0.55 8.29 8.01 2jz0A12 TYR 22 HA 0.08 0.06 0.45 -0.75 4.56 4.40 2jz0A12 TYR 22 HB2 0.08 -0.04 0.11 -0.04 3.06 3.17 2jz0A12 TYR 22 HB3 0.04 -0.08 0.01 -0.04 2.98 2.90 2jz0A12 TYR 22 HD2 0.04 0.01 -0.01 -0.04 7.15 7.15 2jz0A12 TYR 22 HE2 -0.31 -0.04 -0.02 -0.04 6.85 6.44 2jz0A12 PRO 23 HA 0.17 0.15 0.35 -0.51 4.44 4.60 2jz0A12 PRO 23 HB2 0.11 -0.25 0.07 -0.04 2.28 2.17 2jz0A12 PRO 23 HB3 0.12 0.09 0.17 -0.04 2.02 2.35 2jz0A12 PRO 23 HG2 0.09 -0.02 0.06 -0.04 2.03 2.12 2jz0A12 PRO 23 HG3 0.11 0.10 0.11 -0.04 2.03 2.31 2jz0A12 PRO 23 HD2 0.31 0.05 0.21 -0.04 3.68 4.21 2jz0A12 PRO 23 HD3 0.21 0.27 0.25 -0.04 3.65 4.34 2jz0A12 TRP 24 H 0.29 0.16 0.17 -0.55 7.97 8.05 2jz0A12 TRP 24 HA 0.05 0.20 0.52 -0.75 4.62 4.64 2jz0A12 TRP 24 HB2 0.04 0.06 0.10 -0.04 3.23 3.39 2jz0A12 TRP 24 HB3 0.03 -0.02 0.08 -0.04 3.23 3.29 2jz0A12 TRP 24 HD1 0.02 -0.00 -0.08 -0.04 7.22 7.11 2jz0A12 TRP 24 HE1 0.01 0.01 -0.00 -0.04 10.20 10.18 2jz0A12 TRP 24 HE3 0.05 0.08 0.03 -0.04 7.59 7.70 2jz0A12 TRP 24 HZ2 0.02 0.00 0.01 -0.04 7.44 7.43 2jz0A12 TRP 24 HZ3 0.05 0.02 0.01 -0.04 7.13 7.16 2jz0A12 TRP 24 HH2 0.04 -0.00 0.00 -0.04 7.19 7.18 2jz0A12 GLU 25 H 0.08 0.05 -0.23 -0.55 8.60 7.95 2jz0A12 GLU 25 HA -0.21 0.15 0.56 -0.75 4.29 4.04 2jz0A12 GLU 25 HB2 -0.04 0.04 0.10 -0.04 2.09 2.15 2jz0A12 GLU 25 HB3 0.03 0.01 0.07 -0.04 1.99 2.05 2jz0A12 GLU 25 HG2 0.00 -0.05 -0.11 -0.04 2.34 2.14 2jz0A12 GLU 25 HG3 -0.01 0.04 -0.11 -0.04 2.34 2.21 2jz0A12 LEU 26 H -0.08 0.27 -0.54 -0.55 8.37 7.47 2jz0A12 LEU 26 HA -0.15 0.12 0.64 -0.75 4.35 4.20 2jz0A12 LEU 26 HB2 -0.11 0.15 -0.02 -0.04 1.64 1.63 2jz0A12 LEU 26 HB3 -0.27 -0.06 0.13 -0.04 1.64 1.40 2jz0A12 LEU 26 HG 0.00 -0.03 -0.07 -0.04 1.64 1.50 2jz0A12 LEU 26 HD13 -0.17 0.02 0.01 -0.04 0.93 0.76 2jz0A12 LEU 26 HD23 -0.08 -0.01 -0.26 -0.04 0.89 0.50 2jz0A12 MET 27 H -0.38 0.26 -0.67 -0.55 8.47 7.14 2jz0A12 MET 27 HA -0.17 0.05 0.36 -0.75 4.52 4.01 2jz0A12 MET 27 HB2 -0.68 0.09 0.06 -0.04 2.15 1.58 2jz0A12 MET 27 HB3 -0.35 -0.04 -0.03 -0.04 2.03 1.56 2jz0A12 MET 27 HG2 -0.78 0.03 -0.03 -0.04 2.63 1.81 2jz0A12 MET 27 HG3 -2.30 0.02 0.04 -0.04 2.56 0.28 2jz0A12 MET 27 HE3 -0.02 0.01 0.03 -0.04 2.10 2.08 2jz0A12 PRO 28 HA -0.06 0.08 0.34 -0.51 4.44 4.29 2jz0A12 PRO 28 HB2 -0.08 0.04 -0.01 -0.04 2.28 2.18 2jz0A12 PRO 28 HB3 -0.11 0.05 0.06 -0.04 2.02 1.97 2jz0A12 PRO 28 HG2 -0.13 0.12 0.08 -0.04 2.03 2.07 2jz0A12 PRO 28 HG3 -0.16 0.04 0.05 -0.04 2.03 1.92 2jz0A12 PRO 28 HD2 -0.19 0.15 -0.13 -0.04 3.68 3.47 2jz0A12 PRO 28 HD3 -0.30 0.10 0.03 -0.04 3.65 3.44 2jz0A12 LEU 29 H -0.10 0.16 -0.35 -0.55 8.37 7.54 2jz0A12 LEU 29 HA -0.04 0.04 0.40 -0.75 4.35 4.00 2jz0A12 LEU 29 HB2 -0.20 0.10 0.10 -0.04 1.64 1.61 2jz0A12 LEU 29 HB3 -0.15 0.00 0.03 -0.04 1.64 1.48 2jz0A12 LEU 29 HG -0.12 -0.03 0.06 -0.04 1.64 1.51 2jz0A12 LEU 29 HD13 -0.15 0.01 0.01 -0.04 0.93 0.76 2jz0A12 LEU 29 HD23 -0.07 -0.01 -0.07 -0.04 0.89 0.71 2jz0A12 MET 30 H -0.09 0.63 -0.10 -0.55 8.47 8.36 2jz0A12 MET 30 HA -0.06 -0.04 0.34 -0.75 4.52 4.00 2jz0A12 MET 30 HB2 -0.02 0.09 0.15 -0.04 2.15 2.33 2jz0A12 MET 30 HB3 0.02 -0.08 -0.00 -0.04 2.03 1.93 2jz0A12 MET 30 HG2 0.09 0.05 -0.11 -0.04 2.63 2.63 2jz0A12 MET 30 HG3 0.03 -0.07 -0.07 -0.04 2.56 2.40 2jz0A12 MET 30 HE3 -0.47 -0.01 -0.10 -0.04 2.10 1.48 2jz0A12 TYR 31 H 0.12 0.74 -0.32 -0.55 8.29 8.28 2jz0A12 TYR 31 HA 0.22 -0.04 0.33 -0.75 4.56 4.32 2jz0A12 TYR 31 HB2 0.08 -0.03 0.04 -0.04 3.06 3.11 2jz0A12 TYR 31 HB3 0.02 0.14 0.20 -0.04 2.98 3.30 2jz0A12 TYR 31 HD2 0.15 0.02 -0.18 -0.04 7.15 7.09 2jz0A12 TYR 31 HE2 -0.21 -0.01 -0.06 -0.04 6.85 6.53 2jz0A12 VAL 32 H 0.24 0.61 -0.09 -0.55 8.24 8.44 2jz0A12 VAL 32 HA 0.13 0.00 0.41 -0.75 4.13 3.91 2jz0A12 VAL 32 HB 0.05 0.04 0.17 -0.04 2.12 2.34 2jz0A12 VAL 32 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.85 2jz0A12 VAL 32 HG23 0.17 0.06 0.03 -0.04 0.95 1.17 2jz0A12 ILE 33 H -0.00 0.67 -0.03 -0.55 8.25 8.34 2jz0A12 ILE 33 HA -0.03 -0.01 0.34 -0.75 4.18 3.72 2jz0A12 ILE 33 HB -0.06 0.11 0.15 -0.04 1.89 2.05 2jz0A12 ILE 33 HG12 -0.07 -0.03 0.02 -0.04 1.49 1.36 2jz0A12 ILE 33 HG13 -0.06 0.06 0.05 -0.04 1.21 1.22 2jz0A12 ILE 33 HG23 -0.06 -0.03 -0.10 -0.04 0.93 0.70 2jz0A12 ILE 33 HD13 -0.16 -0.03 -0.10 -0.04 0.88 0.56 2jz0A12 LEU 34 H -0.08 0.58 -0.18 -0.55 8.37 8.14 2jz0A12 LEU 34 HA -0.12 -0.11 0.27 -0.75 4.35 3.63 2jz0A12 LEU 34 HB2 -0.33 0.29 0.13 -0.04 1.64 1.69 2jz0A12 LEU 34 HB3 -0.77 0.02 -0.05 -0.04 1.64 0.79 2jz0A12 LEU 34 HG -0.33 0.08 0.01 -0.04 1.64 1.36 2jz0A12 LEU 34 HD13 -0.13 -0.07 -0.28 -0.04 0.93 0.41 2jz0A12 LEU 34 HD23 -0.13 0.03 -0.14 -0.04 0.89 0.60 2jz0A12 LYS 35 H 0.04 0.54 -0.20 -0.55 8.42 8.25 2jz0A12 LYS 35 HA 0.24 -0.06 0.29 -0.75 4.32 4.04 2jz0A12 LYS 35 HB2 -0.10 0.06 0.15 -0.04 1.87 1.94 2jz0A12 LYS 35 HB3 0.02 0.13 0.11 -0.04 1.79 2.01 2jz0A12 LYS 35 HG2 0.01 -0.01 -0.06 -0.04 1.46 1.36 2jz0A12 LYS 35 HG3 -0.05 -0.04 0.06 -0.04 1.46 1.39 2jz0A12 LYS 35 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.65 2jz0A12 LYS 35 HD3 0.06 -0.01 -0.02 -0.04 1.68 1.67 2jz0A12 LYS 35 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 2jz0A12 LYS 35 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.92 2jz0A12 ASP 36 H 0.00 0.50 -0.54 -0.55 8.40 7.82 2jz0A12 ASP 36 HA 0.01 0.07 0.68 -0.75 4.63 4.64 2jz0A12 ASP 36 HB2 -0.01 0.06 0.13 -0.04 2.71 2.85 2jz0A12 ASP 36 HB3 -0.00 -0.07 0.06 -0.04 2.70 2.65 2jz0A12 ALA 37 H -0.02 0.52 0.10 -0.55 8.40 8.45 2jz0A12 ALA 37 HA -0.02 0.13 0.45 -0.75 4.34 4.15 2jz0A12 ALA 37 HB3 -0.05 -0.03 -0.12 -0.04 1.41 1.17 2jz0A12 ASP 38 H 0.00 0.48 -0.97 -0.55 8.40 7.36 2jz0A12 ASP 38 HA 0.02 0.08 0.25 -0.75 4.63 4.23 2jz0A12 ASP 38 HB2 -0.01 0.01 -0.18 -0.04 2.71 2.49 2jz0A12 ASP 38 HB3 -0.03 0.01 0.05 -0.04 2.70 2.68 2jz0A12 ALA 39 H -0.05 0.34 -1.04 -0.55 8.40 7.11 2jz0A12 ALA 39 HA -0.24 -0.13 0.14 -0.75 4.34 3.36 2jz0A12 ALA 39 HB3 -0.06 0.00 -0.09 -0.04 1.41 1.21 2jz0A12 ASN 40 H -0.11 0.85 -0.38 -0.55 8.53 8.34 2jz0A12 ASN 40 HA -0.29 0.09 0.64 -0.75 4.76 4.45 2jz0A12 ASN 40 HB2 -0.09 0.22 0.12 -0.04 2.88 3.09 2jz0A12 ASN 40 HB3 -0.08 -0.30 0.17 -0.04 2.79 2.54 2jz0A12 ASN 40 HD21 -0.09 -0.25 0.00 -0.04 7.03 6.65 2jz0A12 ASN 40 HD22 -0.08 0.07 0.03 -0.04 7.74 7.71 2jz0A12 ILE 41 H -0.30 0.34 0.22 -0.55 8.25 7.96 2jz0A12 ILE 41 HA -0.06 0.05 0.32 -0.75 4.18 3.74 2jz0A12 ILE 41 HB -0.10 -0.03 0.17 -0.04 1.89 1.90 2jz0A12 ILE 41 HG12 -0.02 0.01 0.08 -0.04 1.49 1.52 2jz0A12 ILE 41 HG13 -0.23 0.10 0.17 -0.04 1.21 1.21 2jz0A12 ILE 41 HG23 0.04 -0.00 -0.06 -0.04 0.93 0.87 2jz0A12 ILE 41 HD13 0.06 0.00 0.09 -0.04 0.88 0.99 2jz0A12 GLU 42 H -0.08 0.11 -0.24 -0.55 8.60 7.85 2jz0A12 GLU 42 HA -0.01 0.07 0.39 -0.75 4.29 3.98 2jz0A12 GLU 42 HB2 -0.04 -0.02 0.05 -0.04 2.09 2.03 2jz0A12 GLU 42 HB3 -0.02 0.06 0.02 -0.04 1.99 2.01 2jz0A12 GLU 42 HG2 -0.03 0.04 0.04 -0.04 2.34 2.35 2jz0A12 GLU 42 HG3 -0.05 -0.07 0.07 -0.04 2.34 2.24 2jz0A12 GLU 43 H -0.05 0.10 -0.24 -0.55 8.60 7.87 2jz0A12 GLU 43 HA -0.02 0.06 0.49 -0.75 4.29 4.07 2jz0A12 GLU 43 HB2 -0.04 -0.07 0.11 -0.04 2.09 2.05 2jz0A12 GLU 43 HB3 -0.05 0.18 0.16 -0.04 1.99 2.25 2jz0A12 GLU 43 HG2 -0.02 -0.02 -0.03 -0.04 2.34 2.23 2jz0A12 GLU 43 HG3 -0.02 -0.02 0.07 -0.04 2.34 2.33 2jz0A12 ALA 44 H -0.04 0.66 -0.13 -0.55 8.40 8.35 2jz0A12 ALA 44 HA -0.02 0.09 0.57 -0.75 4.34 4.22 2jz0A12 ALA 44 HB3 -0.05 0.01 -0.16 -0.04 1.41 1.17 2jz0A12 SER 45 H 0.04 1.22 0.18 -0.55 8.46 9.36 2jz0A12 SER 45 HA 0.24 -0.03 0.40 -0.75 4.49 4.36 2jz0A12 SER 45 HB2 0.27 -0.02 0.05 -0.04 3.95 4.21 2jz0A12 SER 45 HB3 0.14 0.06 0.10 -0.04 3.93 4.19 2jz0A12 ARG 46 H 0.04 0.46 -0.28 -0.55 8.46 8.13 2jz0A12 ARG 46 HA 0.05 -0.02 0.32 -0.75 4.34 3.93 2jz0A12 ARG 46 HB2 0.01 0.16 0.07 -0.04 1.90 2.09 2jz0A12 ARG 46 HB3 0.01 -0.04 0.01 -0.04 1.80 1.74 2jz0A12 ARG 46 HG2 0.01 -0.06 0.06 -0.04 1.67 1.63 2jz0A12 ARG 46 HG3 0.01 0.13 0.15 -0.04 1.67 1.92 2jz0A12 ARG 46 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.10 2jz0A12 ARG 46 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.19 2jz0A12 ARG 47 H 0.02 0.31 -0.70 -0.55 8.46 7.55 2jz0A12 ARG 47 HA 0.02 0.05 0.52 -0.75 4.34 4.17 2jz0A12 ARG 47 HB2 -0.02 -0.01 0.16 -0.04 1.90 1.99 2jz0A12 ARG 47 HB3 -0.00 -0.04 0.06 -0.04 1.80 1.77 2jz0A12 ARG 47 HG2 0.00 -0.05 0.02 -0.04 1.67 1.60 2jz0A12 ARG 47 HG3 -0.00 0.17 0.22 -0.04 1.67 2.03 2jz0A12 ARG 47 HD2 -0.02 -0.06 0.06 -0.04 3.22 3.15 2jz0A12 ARG 47 HD3 -0.01 -0.05 0.02 -0.04 3.22 3.14 2jz0A12 ILE 48 H -0.02 0.46 0.10 -0.55 8.25 8.24 2jz0A12 ILE 48 HA -0.07 -0.01 0.37 -0.75 4.18 3.72 2jz0A12 ILE 48 HB -0.18 0.03 0.19 -0.04 1.89 1.89 2jz0A12 ILE 48 HG12 -0.19 -0.04 0.05 -0.04 1.49 1.27 2jz0A12 ILE 48 HG13 -0.11 0.25 0.08 -0.04 1.21 1.39 2jz0A12 ILE 48 HG23 -0.74 -0.01 -0.05 -0.04 0.93 0.10 2jz0A12 ILE 48 HD13 -0.41 -0.01 -0.05 -0.04 0.88 0.36 2jz0A12 GLU 49 H 0.19 0.76 -0.10 -0.55 8.60 8.91 2jz0A12 GLU 49 HA 0.25 -0.02 0.32 -0.75 4.29 4.08 2jz0A12 GLU 49 HB2 0.11 0.11 0.08 -0.04 2.09 2.34 2jz0A12 GLU 49 HB3 0.09 -0.02 -0.04 -0.04 1.99 1.98 2jz0A12 GLU 49 HG2 0.18 -0.02 0.01 -0.04 2.34 2.46 2jz0A12 GLU 49 HG3 0.30 0.08 -0.07 -0.04 2.34 2.62 2jz0A12 GLU 50 H 0.07 0.52 -0.16 -0.55 8.60 8.50 2jz0A12 GLU 50 HA 0.09 -0.05 0.40 -0.75 4.29 3.97 2jz0A12 GLU 50 HB2 0.03 0.22 0.27 -0.04 2.09 2.57 2jz0A12 GLU 50 HB3 0.06 0.04 0.14 -0.04 1.99 2.19 2jz0A12 GLU 50 HG2 0.10 -0.05 0.04 -0.04 2.34 2.39 2jz0A12 GLU 50 HG3 -0.01 -0.04 0.09 -0.04 2.34 2.34 2jz0A12 GLY 51 H 0.07 0.80 -0.33 -0.55 8.43 8.43 2jz0A12 GLY 51 HA2 0.06 -0.08 0.37 -0.51 4.01 3.85 2jz0A12 GLY 51 HA3 0.04 0.01 0.37 -0.51 4.01 3.93 2jz0A12 GLN 52 H 0.11 1.00 0.19 -0.55 8.47 9.22 2jz0A12 GLN 52 HA 0.09 -0.06 0.40 -0.75 4.36 4.04 2jz0A12 GLN 52 HB2 0.18 0.06 0.15 -0.04 2.15 2.50 2jz0A12 GLN 52 HB3 0.14 -0.04 0.05 -0.04 2.02 2.13 2jz0A12 GLN 52 HG2 0.13 0.13 0.01 -0.04 2.40 2.63 2jz0A12 GLN 52 HG3 0.34 -0.05 -0.08 -0.04 2.39 2.55 2jz0A12 GLN 52 HE21 0.16 0.00 0.02 -0.04 6.97 7.10 2jz0A12 GLN 52 HE22 0.12 -0.02 0.08 -0.04 7.69 7.82 2jz0A12 TYR 53 H 0.23 0.76 -0.17 -0.55 8.29 8.56 2jz0A12 TYR 53 HA 0.05 -0.02 0.42 -0.75 4.56 4.26 2jz0A12 TYR 53 HB2 0.04 -0.06 0.05 -0.04 3.06 3.05 2jz0A12 TYR 53 HB3 0.05 0.13 0.15 -0.04 2.98 3.26 2jz0A12 TYR 53 HD2 0.03 0.07 -0.06 -0.04 7.15 7.16 2jz0A12 TYR 53 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.78 2jz0A12 VAL 54 H 0.27 1.12 0.11 -0.55 8.24 9.20 2jz0A12 VAL 54 HA 0.06 -0.08 0.42 -0.75 4.13 3.78 2jz0A12 VAL 54 HB 0.10 0.07 0.42 -0.04 2.12 2.67 2jz0A12 VAL 54 HG13 0.05 -0.04 -0.07 -0.04 0.97 0.87 2jz0A12 VAL 54 HG23 0.19 -0.09 -0.09 -0.04 0.95 0.93 2jz0A12 VAL 55 H 0.04 0.95 0.05 -0.55 8.24 8.73 2jz0A12 VAL 55 HA 0.04 -0.02 0.45 -0.75 4.13 3.85 2jz0A12 VAL 55 HB 0.03 0.04 0.16 -0.04 2.12 2.31 2jz0A12 VAL 55 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.86 2jz0A12 VAL 55 HG23 0.01 0.03 0.03 -0.04 0.95 0.98 2jz0A12 ASN 56 H 0.01 0.66 0.06 -0.55 8.53 8.72 2jz0A12 ASN 56 HA 0.00 -0.05 0.38 -0.75 4.76 4.34 2jz0A12 ASN 56 HB2 -0.04 0.07 0.19 -0.04 2.88 3.06 2jz0A12 ASN 56 HB3 -0.02 -0.09 0.09 -0.04 2.79 2.73 2jz0A12 ASN 56 HD21 0.04 -0.04 -0.01 -0.04 7.03 6.98 2jz0A12 ASN 56 HD22 0.05 -0.06 0.02 -0.04 7.74 7.71 2jz0A12 GLU 57 H -0.20 0.58 -0.70 -0.55 8.60 7.73 2jz0A12 GLU 57 HA -0.23 -0.04 0.61 -0.75 4.29 3.88 2jz0A12 GLU 57 HB2 -1.19 -0.02 0.09 -0.04 2.09 0.93 2jz0A12 GLU 57 HB3 -0.36 0.14 0.30 -0.04 1.99 2.03 2jz0A12 GLU 57 HG2 -0.19 -0.10 0.05 -0.04 2.34 2.05 2jz0A12 GLU 57 HG3 -0.22 -0.04 0.00 -0.04 2.34 2.04 2jz0A12 TYR 58 H 0.06 0.90 0.27 -0.55 8.29 8.96 2jz0A12 TYR 58 HA 0.03 -0.08 0.38 -0.75 4.56 4.14 2jz0A12 TYR 58 HB2 0.02 0.04 0.19 -0.04 3.06 3.27 2jz0A12 TYR 58 HB3 0.02 0.07 0.09 -0.04 2.98 3.12 2jz0A12 TYR 58 HD2 0.08 0.02 -0.08 -0.04 7.15 7.12 2jz0A12 TYR 58 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 2jz0A12 SER 59 H 0.06 0.33 -1.01 -0.55 8.46 7.29 2jz0A12 SER 59 HA 0.07 0.00 0.43 -0.75 4.49 4.24 2jz0A12 SER 59 HB2 0.04 0.07 0.07 -0.04 3.95 4.09 2jz0A12 SER 59 HB3 0.01 0.00 0.07 -0.04 3.93 3.98 2jz0A12 ARG 60 H -0.06 0.56 0.12 -0.55 8.46 8.52 2jz0A12 ARG 60 HA -0.05 0.05 0.72 -0.75 4.34 4.30 2jz0A12 ARG 60 HB2 -0.06 -0.03 0.03 -0.04 1.90 1.79 2jz0A12 ARG 60 HB3 -0.04 -0.02 0.14 -0.04 1.80 1.83 2jz0A12 ARG 60 HG2 -0.08 0.24 0.42 -0.04 1.67 2.20 2jz0A12 ARG 60 HG3 -0.11 -0.05 0.29 -0.04 1.67 1.76 2jz0A12 ARG 60 HD2 -0.10 -0.05 0.08 -0.04 3.22 3.11 2jz0A12 ARG 60 HD3 -0.04 -0.05 0.04 -0.04 3.22 3.13 2jz0A12 GLN 61 H -0.16 0.43 0.04 -0.55 8.47 8.24 2jz0A12 GLN 61 HA -0.19 0.00 0.35 -0.75 4.36 3.77 2jz0A12 GLN 61 HB2 -0.22 -0.03 0.07 -0.04 2.15 1.93 2jz0A12 GLN 61 HB3 -0.52 0.03 0.07 -0.04 2.02 1.55 2jz0A12 GLN 61 HG2 -0.71 0.04 -0.24 -0.04 2.40 1.45 2jz0A12 GLN 61 HG3 -0.26 -0.03 0.03 -0.04 2.39 2.09 2jz0A12 GLN 61 HE21 -0.08 -0.03 -0.01 -0.04 6.97 6.81 2jz0A12 GLN 61 HE22 -0.17 -0.00 -0.02 -0.04 7.69 7.46 2jz0A12 HIS 62 H -0.34 0.30 -0.35 -0.55 8.41 7.47 2jz0A12 HIS 62 HA -0.14 0.04 0.57 -0.75 4.63 4.35 2jz0A12 HIS 62 HB2 -0.28 0.15 -0.01 -0.04 3.26 3.09 2jz0A12 HIS 62 HB3 -0.14 -0.05 0.04 -0.04 3.20 3.01 2jz0A12 HIS 62 HD2 -2.31 0.21 0.12 -0.04 6.97 4.94 2jz0A12 HIS 62 HE1 -0.07 -0.04 -0.03 -0.04 7.75 7.56 2jz0A12 ASN 63 H -0.07 -0.05 -0.80 -0.55 8.53 7.06 2jz0A12 ASN 63 HA -0.02 -0.06 0.53 -0.75 4.76 4.45 2jz0A12 ASN 63 HB2 -0.03 0.04 -0.21 -0.04 2.88 2.64 2jz0A12 ASN 63 HB3 -0.01 0.09 0.32 -0.04 2.79 3.15 2jz0A12 ASN 63 HD21 -0.02 0.03 0.01 -0.04 7.03 7.01 2jz0A12 ASN 63 HD22 -0.01 -0.09 0.01 -0.04 7.74 7.61 2jz0A12 LEU 64 H 0.00 0.43 0.26 -0.55 8.37 8.52 2jz0A12 LEU 64 HA 0.01 -0.03 0.33 -0.75 4.35 3.91 2jz0A12 LEU 64 HB2 0.03 -0.13 0.07 -0.04 1.64 1.57 2jz0A12 LEU 64 HB3 0.02 0.20 0.28 -0.04 1.64 2.11 2jz0A12 LEU 64 HG 0.04 -0.00 -0.59 -0.04 1.64 1.05 2jz0A12 LEU 64 HD13 0.08 -0.03 -0.23 -0.04 0.93 0.70 2jz0A12 LEU 64 HD23 0.03 0.08 -0.24 -0.04 0.89 0.72 2jz0A12 ASN 65 H 0.02 0.24 0.05 -0.55 8.53 8.30 2jz0A12 ASN 65 HA 0.03 0.21 0.53 -0.75 4.76 4.78 2jz0A12 ASN 65 HB2 0.02 0.00 0.05 -0.04 2.88 2.91 2jz0A12 ASN 65 HB3 0.01 0.09 -0.17 -0.04 2.79 2.69 2jz0A12 ASN 65 HD21 0.01 0.01 -0.03 -0.04 7.03 6.99 2jz0A12 ASN 65 HD22 0.01 0.03 -0.16 -0.04 7.74 7.58