============================================================================= 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 8.421 -7.743 0.730 -99.200 -91.000 TYR 17 0.840 -4.031 11.353 -1.417 -99.200 -91.000 TYR 18 0.840 -4.915 8.911 9.581 -99.200 -91.000 PHE 20 1.000 -8.326 8.233 0.804 -99.200 -91.000 PHE 36 1.000 -3.377 6.364 -2.780 -99.200 -91.000 TRP 41 1.040 -8.699 10.187 -8.901 -99.200 -91.000 TRP6 41 1.020 -7.714 9.369 -6.918 -99.200 -91.000 PHE 47 1.000 1.275 8.765 0.171 -99.200 -91.000 HIS 61 0.900 -1.244 -20.827 3.040 -99.200 -91.000 HIS 62 0.900 -8.755 -21.211 10.158 -99.200 -91.000 HIS 63 0.900 -5.902 -27.210 11.837 -99.200 -91.000 HIS 64 0.900 -2.857 -26.569 3.758 -99.200 -91.000 HIS 65 0.900 2.736 -29.700 9.920 -99.200 -91.000 HIS 66 0.900 2.854 -28.928 2.860 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz2A11 MET 1 HA -0.14 -0.06 0.20 -0.75 4.52 3.77 2jz2A11 MET 1 HB2 -0.15 -0.03 0.04 -0.04 2.15 1.97 2jz2A11 MET 1 HB3 -0.49 -0.07 0.00 -0.04 2.03 1.43 2jz2A11 MET 1 HG2 -0.21 -0.04 -0.04 -0.04 2.63 2.29 2jz2A11 MET 1 HG3 -0.41 0.24 -0.21 -0.04 2.56 2.14 2jz2A11 MET 1 HE3 -0.05 -0.00 0.01 -0.04 2.10 2.01 2jz2A11 ILE 2 H -0.40 0.13 0.01 -0.55 8.25 7.44 2jz2A11 ILE 2 HA -0.21 -0.02 0.33 -0.75 4.18 3.53 2jz2A11 ILE 2 HB -0.14 0.25 0.20 -0.04 1.89 2.17 2jz2A11 ILE 2 HG12 -0.07 -0.04 -0.06 -0.04 1.49 1.28 2jz2A11 ILE 2 HG13 -0.11 0.04 -0.42 -0.04 1.21 0.69 2jz2A11 ILE 2 HG23 -0.05 -0.03 -0.18 -0.04 0.93 0.63 2jz2A11 ILE 2 HD13 -0.04 -0.01 -0.14 -0.04 0.88 0.64 2jz2A11 PHE 3 H 0.02 0.15 0.08 -0.55 8.34 8.04 2jz2A11 PHE 3 HA -0.01 0.25 0.87 -0.75 4.62 4.97 2jz2A11 PHE 3 HB2 -0.01 -0.05 -0.06 -0.04 3.15 2.99 2jz2A11 PHE 3 HB3 -0.01 0.11 -0.02 -0.04 3.06 3.10 2jz2A11 PHE 3 HD2 -0.01 -0.00 -0.06 -0.04 7.28 7.17 2jz2A11 PHE 3 HE2 -0.00 0.00 -0.06 -0.04 7.38 7.28 2jz2A11 PHE 3 HZ -0.00 0.00 -0.05 -0.04 7.32 7.22 2jz2A11 PRO 4 HA 0.03 0.01 0.28 -0.51 4.44 4.25 2jz2A11 PRO 4 HB2 0.03 0.06 0.05 -0.04 2.28 2.39 2jz2A11 PRO 4 HB3 0.02 0.17 -0.13 -0.04 2.02 2.04 2jz2A11 PRO 4 HG2 0.05 0.09 0.11 -0.04 2.03 2.23 2jz2A11 PRO 4 HG3 0.03 -0.31 0.08 -0.04 2.03 1.79 2jz2A11 PRO 4 HD2 0.17 0.14 0.19 -0.04 3.68 4.15 2jz2A11 PRO 4 HD3 0.09 0.20 0.17 -0.04 3.65 4.07 2jz2A11 GLY 5 H 0.01 0.80 0.31 -0.55 8.43 9.01 2jz2A11 GLY 5 HA2 -0.00 -0.00 0.33 -0.51 4.01 3.82 2jz2A11 GLY 5 HA3 0.01 0.16 0.82 -0.51 4.01 4.49 2jz2A11 ALA 6 H 0.04 0.30 0.03 -0.55 8.40 8.23 2jz2A11 ALA 6 HA 0.03 0.16 0.84 -0.75 4.34 4.62 2jz2A11 ALA 6 HB3 0.09 0.02 0.04 -0.04 1.41 1.52 2jz2A11 THR 7 H 0.01 0.15 0.17 -0.55 8.28 8.06 2jz2A11 THR 7 HA -0.02 0.24 0.77 -0.75 4.39 4.63 2jz2A11 THR 7 HB 0.01 -0.02 0.07 -0.04 4.32 4.33 2jz2A11 THR 7 HG23 0.00 0.01 -0.15 -0.04 1.22 1.04 2jz2A11 VAL 8 H -0.03 0.73 0.43 -0.55 8.24 8.82 2jz2A11 VAL 8 HA -0.01 0.16 0.99 -0.75 4.13 4.51 2jz2A11 VAL 8 HB -0.03 -0.02 -0.12 -0.04 2.12 1.90 2jz2A11 VAL 8 HG13 -0.02 0.00 -0.23 -0.04 0.97 0.68 2jz2A11 VAL 8 HG23 -0.04 0.00 -0.11 -0.04 0.95 0.76 2jz2A11 ARG 9 H -0.03 0.68 0.25 -0.55 8.46 8.81 2jz2A11 ARG 9 HA 0.02 0.30 1.00 -0.75 4.34 4.90 2jz2A11 ARG 9 HB2 -0.01 -0.02 -0.05 -0.04 1.90 1.79 2jz2A11 ARG 9 HB3 -0.04 0.01 0.17 -0.04 1.80 1.90 2jz2A11 ARG 9 HG2 -0.07 -0.06 -0.35 -0.04 1.67 1.15 2jz2A11 ARG 9 HG3 -0.00 0.09 -0.19 -0.04 1.67 1.52 2jz2A11 ARG 9 HD2 -0.01 -0.01 -0.07 -0.04 3.22 3.09 2jz2A11 ARG 9 HD3 -0.04 -0.03 -0.08 -0.04 3.22 3.03 2jz2A11 VAL 10 H 0.03 0.87 0.28 -0.55 8.24 8.87 2jz2A11 VAL 10 HA -0.21 0.06 0.68 -0.75 4.13 3.91 2jz2A11 VAL 10 HB 0.01 0.30 0.31 -0.04 2.12 2.69 2jz2A11 VAL 10 HG13 -0.40 -0.04 -0.10 -0.04 0.97 0.39 2jz2A11 VAL 10 HG23 -0.15 0.03 -0.01 -0.04 0.95 0.77 2jz2A11 THR 11 H -0.18 0.32 0.29 -0.55 8.28 8.16 2jz2A11 THR 11 HA -0.74 0.13 0.79 -0.75 4.39 3.82 2jz2A11 THR 11 HB -0.21 -0.01 0.11 -0.04 4.32 4.18 2jz2A11 THR 11 HG23 -0.17 0.01 -0.14 -0.04 1.22 0.88 2jz2A11 ASN 12 H -0.19 0.08 -0.19 -0.55 8.53 7.68 2jz2A11 ASN 12 HA -0.00 0.06 0.49 -0.75 4.76 4.55 2jz2A11 ASN 12 HB2 -0.03 0.18 0.16 -0.04 2.88 3.15 2jz2A11 ASN 12 HB3 -0.00 -0.08 0.05 -0.04 2.79 2.71 2jz2A11 ASN 12 HD21 0.13 -0.06 -0.10 -0.04 7.03 6.97 2jz2A11 ASN 12 HD22 0.10 0.11 -0.19 -0.04 7.74 7.72 2jz2A11 VAL 13 H 0.11 0.18 0.23 -0.55 8.24 8.21 2jz2A11 VAL 13 HA 0.55 0.12 0.27 -0.75 4.13 4.31 2jz2A11 VAL 13 HB 0.10 -0.03 0.09 -0.04 2.12 2.23 2jz2A11 VAL 13 HG13 0.04 0.01 0.02 -0.04 0.97 1.00 2jz2A11 VAL 13 HG23 0.23 0.02 0.10 -0.04 0.95 1.26 2jz2A11 ASP 14 H 0.10 0.01 -0.26 -0.55 8.40 7.70 2jz2A11 ASP 14 HA 0.05 0.25 0.78 -0.75 4.63 4.96 2jz2A11 ASP 14 HB2 0.04 -0.01 0.03 -0.04 2.71 2.74 2jz2A11 ASP 14 HB3 0.06 -0.04 0.09 -0.04 2.70 2.77 2jz2A11 ASP 15 H 0.14 0.33 -0.71 -0.55 8.40 7.61 2jz2A11 ASP 15 HA 0.10 0.20 0.83 -0.75 4.63 5.01 2jz2A11 ASP 15 HB2 0.10 -0.06 -0.14 -0.04 2.71 2.57 2jz2A11 ASP 15 HB3 0.12 0.05 -0.10 -0.04 2.70 2.73 2jz2A11 THR 16 H 0.07 0.03 0.14 -0.55 8.28 7.97 2jz2A11 THR 16 HA -0.10 0.28 0.90 -0.75 4.39 4.71 2jz2A11 THR 16 HB -0.53 -0.02 0.05 -0.04 4.32 3.77 2jz2A11 THR 16 HG23 -0.39 0.01 0.01 -0.04 1.22 0.82 2jz2A11 TYR 17 H 0.07 -0.06 0.06 -0.55 8.29 7.81 2jz2A11 TYR 17 HA -0.42 0.27 0.65 -0.75 4.56 4.31 2jz2A11 TYR 17 HB2 -0.02 -0.03 0.11 -0.04 3.06 3.07 2jz2A11 TYR 17 HB3 -0.41 0.01 0.14 -0.04 2.98 2.68 2jz2A11 TYR 17 HD2 -0.52 0.00 -0.03 -0.04 7.15 6.56 2jz2A11 TYR 17 HE2 -0.16 0.02 -0.07 -0.04 6.85 6.60 2jz2A11 TYR 18 H 0.23 0.18 -0.73 -0.55 8.29 7.42 2jz2A11 TYR 18 HA 0.09 0.16 0.36 -0.75 4.56 4.41 2jz2A11 TYR 18 HB2 0.04 0.04 -0.09 -0.04 3.06 3.01 2jz2A11 TYR 18 HB3 0.08 0.01 -0.00 -0.04 2.98 3.02 2jz2A11 TYR 18 HD2 0.03 0.09 -0.34 -0.04 7.15 6.89 2jz2A11 TYR 18 HE2 0.01 -0.05 -0.11 -0.04 6.85 6.67 2jz2A11 ARG 19 H -0.16 0.85 0.39 -0.55 8.46 8.99 2jz2A11 ARG 19 HA -0.02 -0.03 0.27 -0.75 4.34 3.80 2jz2A11 ARG 19 HB2 0.18 0.33 0.02 -0.04 1.90 2.39 2jz2A11 ARG 19 HB3 0.01 -0.06 0.16 -0.04 1.80 1.88 2jz2A11 ARG 19 HG2 0.11 -0.03 -0.00 -0.04 1.67 1.71 2jz2A11 ARG 19 HG3 0.52 -0.04 -0.20 -0.04 1.67 1.91 2jz2A11 ARG 19 HD2 0.16 0.04 -0.08 -0.04 3.22 3.29 2jz2A11 ARG 19 HD3 0.07 -0.02 -0.02 -0.04 3.22 3.21 2jz2A11 PHE 20 H 0.40 0.44 -0.30 -0.55 8.34 8.32 2jz2A11 PHE 20 HA 0.13 0.12 0.74 -0.75 4.62 4.85 2jz2A11 PHE 20 HB2 0.14 0.15 0.12 -0.04 3.15 3.52 2jz2A11 PHE 20 HB3 0.24 -0.04 -0.02 -0.04 3.06 3.19 2jz2A11 PHE 20 HD2 0.11 0.05 -0.31 -0.04 7.28 7.08 2jz2A11 PHE 20 HE2 0.02 0.02 -0.04 -0.04 7.38 7.34 2jz2A11 PHE 20 HZ -0.02 -0.02 -0.03 -0.04 7.32 7.21 2jz2A11 GLU 21 H 0.30 0.20 0.20 -0.55 8.60 8.75 2jz2A11 GLU 21 HA 0.13 0.35 1.18 -0.75 4.29 5.19 2jz2A11 GLU 21 HB2 0.09 -0.03 0.14 -0.04 2.09 2.25 2jz2A11 GLU 21 HB3 0.05 0.00 -0.03 -0.04 1.99 1.98 2jz2A11 GLU 21 HG2 0.04 -0.01 -0.18 -0.04 2.34 2.15 2jz2A11 GLU 21 HG3 0.05 0.07 -0.33 -0.04 2.34 2.08 2jz2A11 GLY 22 H -0.02 0.52 0.34 -0.55 8.43 8.72 2jz2A11 GLY 22 HA2 -0.09 0.20 0.96 -0.51 4.01 4.57 2jz2A11 GLY 22 HA3 -0.57 0.03 0.20 -0.51 4.01 3.16 2jz2A11 LEU 23 H -0.18 0.53 0.30 -0.55 8.37 8.48 2jz2A11 LEU 23 HA -0.06 0.23 0.78 -0.75 4.35 4.54 2jz2A11 LEU 23 HB2 -0.07 -0.01 0.13 -0.04 1.64 1.65 2jz2A11 LEU 23 HB3 -0.05 0.06 -0.15 -0.04 1.64 1.46 2jz2A11 LEU 23 HG -0.02 0.02 -0.26 -0.04 1.64 1.34 2jz2A11 LEU 23 HD13 -0.02 -0.03 -0.14 -0.04 0.93 0.70 2jz2A11 LEU 23 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.78 2jz2A11 VAL 24 H -0.04 0.78 0.31 -0.55 8.24 8.74 2jz2A11 VAL 24 HA -0.06 0.12 0.42 -0.75 4.13 3.86 2jz2A11 VAL 24 HB -0.00 0.04 0.17 -0.04 2.12 2.29 2jz2A11 VAL 24 HG13 -0.01 -0.04 -0.41 -0.04 0.97 0.46 2jz2A11 VAL 24 HG23 -0.02 0.03 -0.12 -0.04 0.95 0.80 2jz2A11 GLN 25 H -0.05 0.88 0.45 -0.55 8.47 9.19 2jz2A11 GLN 25 HA -0.03 0.10 0.61 -0.75 4.36 4.28 2jz2A11 GLN 25 HB2 -0.05 -0.03 0.18 -0.04 2.15 2.22 2jz2A11 GLN 25 HB3 -0.04 -0.02 0.06 -0.04 2.02 1.99 2jz2A11 GLN 25 HG2 -0.08 0.13 0.10 -0.04 2.40 2.50 2jz2A11 GLN 25 HG3 -0.07 -0.05 -0.01 -0.04 2.39 2.22 2jz2A11 GLN 25 HE21 -0.07 0.16 -0.31 -0.04 6.97 6.71 2jz2A11 GLN 25 HE22 -0.05 -0.02 -0.10 -0.04 7.69 7.48 2jz2A11 ARG 26 H -0.02 0.14 0.08 -0.55 8.46 8.11 2jz2A11 ARG 26 HA 0.00 0.10 0.47 -0.75 4.34 4.15 2jz2A11 ARG 26 HB2 -0.01 0.03 -0.03 -0.04 1.90 1.85 2jz2A11 ARG 26 HB3 -0.01 0.22 -0.14 -0.04 1.80 1.83 2jz2A11 ARG 26 HG2 -0.02 -0.07 -0.11 -0.04 1.67 1.42 2jz2A11 ARG 26 HG3 -0.02 -0.06 -0.12 -0.04 1.67 1.43 2jz2A11 ARG 26 HD2 -0.02 -0.01 -0.07 -0.04 3.22 3.08 2jz2A11 ARG 26 HD3 -0.01 0.02 -0.09 -0.04 3.22 3.09 2jz2A11 VAL 27 H 0.00 0.22 0.04 -0.55 8.24 7.96 2jz2A11 VAL 27 HA -0.01 0.26 0.92 -0.75 4.13 4.55 2jz2A11 VAL 27 HB -0.02 0.01 0.16 -0.04 2.12 2.23 2jz2A11 VAL 27 HG13 -0.04 -0.01 -0.22 -0.04 0.97 0.66 2jz2A11 VAL 27 HG23 -0.04 0.04 -0.29 -0.04 0.95 0.62 2jz2A11 SER 28 H -0.01 0.55 0.12 -0.55 8.46 8.57 2jz2A11 SER 28 HA -0.01 0.13 0.87 -0.75 4.49 4.72 2jz2A11 SER 28 HB2 -0.01 0.03 -0.01 -0.04 3.95 3.92 2jz2A11 SER 28 HB3 -0.01 -0.01 -0.06 -0.04 3.93 3.81 2jz2A11 ASP 29 H -0.01 0.24 0.17 -0.55 8.40 8.26 2jz2A11 ASP 29 HA -0.01 0.06 0.33 -0.75 4.63 4.26 2jz2A11 ASP 29 HB2 -0.00 -0.03 -0.13 -0.04 2.71 2.51 2jz2A11 ASP 29 HB3 -0.00 0.15 0.03 -0.04 2.70 2.84 2jz2A11 GLY 30 H -0.01 0.13 -0.31 -0.55 8.43 7.69 2jz2A11 GLY 30 HA2 -0.02 0.05 0.24 -0.51 4.01 3.77 2jz2A11 GLY 30 HA3 -0.01 0.11 0.46 -0.51 4.01 4.06 2jz2A11 LYS 31 H -0.00 0.32 -0.66 -0.55 8.42 7.52 2jz2A11 LYS 31 HA 0.02 0.07 1.01 -0.75 4.32 4.67 2jz2A11 LYS 31 HB2 -0.00 0.16 0.04 -0.04 1.87 2.02 2jz2A11 LYS 31 HB3 0.01 0.04 -0.04 -0.04 1.79 1.76 2jz2A11 LYS 31 HG2 0.02 -0.06 -0.10 -0.04 1.46 1.27 2jz2A11 LYS 31 HG3 0.01 0.03 -0.38 -0.04 1.46 1.07 2jz2A11 LYS 31 HD2 -0.00 -0.04 -0.09 -0.04 1.69 1.52 2jz2A11 LYS 31 HD3 0.00 -0.03 -0.06 -0.04 1.68 1.55 2jz2A11 LYS 31 HE2 -0.00 0.14 -0.00 -0.04 2.99 3.09 2jz2A11 LYS 31 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.96 2jz2A11 ALA 32 H 0.05 0.69 0.17 -0.55 8.40 8.76 2jz2A11 ALA 32 HA -0.00 0.25 1.01 -0.75 4.34 4.84 2jz2A11 ALA 32 HB3 0.02 0.00 -0.18 -0.04 1.41 1.22 2jz2A11 ALA 33 H -0.02 0.60 0.28 -0.55 8.40 8.71 2jz2A11 ALA 33 HA -0.05 0.07 0.64 -0.75 4.34 4.24 2jz2A11 ALA 33 HB3 -0.05 -0.01 0.10 -0.04 1.41 1.41 2jz2A11 VAL 34 H -0.04 0.62 0.19 -0.55 8.24 8.46 2jz2A11 VAL 34 HA -0.15 0.09 0.39 -0.75 4.13 3.71 2jz2A11 VAL 34 HB 0.07 0.11 0.12 -0.04 2.12 2.38 2jz2A11 VAL 34 HG13 -0.57 0.00 -0.34 -0.04 0.97 0.02 2jz2A11 VAL 34 HG23 0.15 0.02 -0.15 -0.04 0.95 0.93 2jz2A11 LEU 35 H -0.23 0.72 0.24 -0.55 8.37 8.56 2jz2A11 LEU 35 HA -0.21 0.14 0.91 -0.75 4.35 4.44 2jz2A11 LEU 35 HB2 -0.12 -0.01 0.10 -0.04 1.64 1.57 2jz2A11 LEU 35 HB3 -0.14 -0.03 0.22 -0.04 1.64 1.65 2jz2A11 LEU 35 HG -0.12 0.04 -0.24 -0.04 1.64 1.29 2jz2A11 LEU 35 HD13 -0.13 0.02 -0.10 -0.04 0.93 0.67 2jz2A11 LEU 35 HD23 -0.07 -0.01 -0.05 -0.04 0.89 0.72 2jz2A11 PHE 36 H -0.11 0.82 0.44 -0.55 8.34 8.94 2jz2A11 PHE 36 HA 0.03 0.17 1.02 -0.75 4.62 5.09 2jz2A11 PHE 36 HB2 -0.24 -0.00 0.07 -0.04 3.15 2.93 2jz2A11 PHE 36 HB3 0.28 0.01 -0.05 -0.04 3.06 3.26 2jz2A11 PHE 36 HD2 0.01 0.07 -0.11 -0.04 7.28 7.22 2jz2A11 PHE 36 HE2 0.12 -0.02 -0.23 -0.04 7.38 7.20 2jz2A11 PHE 36 HZ 0.14 -0.02 -0.12 -0.04 7.32 7.28 2jz2A11 GLU 37 H 0.26 0.28 0.19 -0.55 8.60 8.78 2jz2A11 GLU 37 HA 0.03 0.38 0.94 -0.75 4.29 4.88 2jz2A11 GLU 37 HB2 0.01 -0.00 -0.16 -0.04 2.09 1.90 2jz2A11 GLU 37 HB3 0.08 -0.02 0.08 -0.04 1.99 2.09 2jz2A11 GLU 37 HG2 0.09 -0.11 -0.25 -0.04 2.34 2.04 2jz2A11 GLU 37 HG3 0.03 0.09 -0.09 -0.04 2.34 2.32 2jz2A11 ASN 38 H 0.36 0.79 0.10 -0.55 8.53 9.22 2jz2A11 ASN 38 HA 0.24 0.19 0.86 -0.75 4.76 5.30 2jz2A11 ASN 38 HB2 0.51 0.05 -0.11 -0.04 2.88 3.30 2jz2A11 ASN 38 HB3 0.54 -0.06 0.18 -0.04 2.79 3.41 2jz2A11 ASN 38 HD21 -0.09 -0.02 0.03 -0.04 7.03 6.91 2jz2A11 ASN 38 HD22 0.00 0.02 -0.00 -0.04 7.74 7.72 2jz2A11 GLY 39 H 0.13 0.23 -0.03 -0.55 8.43 8.22 2jz2A11 GLY 39 HA2 0.08 0.06 0.40 -0.51 4.01 4.04 2jz2A11 GLY 39 HA3 0.10 0.07 0.46 -0.51 4.01 4.13 2jz2A11 ASN 40 H 0.16 0.40 0.46 -0.55 8.53 9.00 2jz2A11 ASN 40 HA 0.08 0.20 0.80 -0.75 4.76 5.08 2jz2A11 ASN 40 HB2 0.07 -0.02 -0.06 -0.04 2.88 2.83 2jz2A11 ASN 40 HB3 0.11 0.01 0.03 -0.04 2.79 2.89 2jz2A11 ASN 40 HD21 0.04 -0.01 0.07 -0.04 7.03 7.09 2jz2A11 ASN 40 HD22 0.06 0.01 0.27 -0.04 7.74 8.04 2jz2A11 TRP 41 H 0.31 0.36 0.09 -0.55 7.97 8.18 2jz2A11 TRP 41 HA 0.03 0.15 0.75 -0.75 4.62 4.79 2jz2A11 TRP 41 HB2 0.04 0.01 0.11 -0.04 3.23 3.35 2jz2A11 TRP 41 HB3 0.06 0.02 0.20 -0.04 3.23 3.47 2jz2A11 TRP 41 HD1 0.03 0.00 0.04 -0.04 7.22 7.25 2jz2A11 TRP 41 HE1 0.03 -0.00 -0.03 -0.04 10.20 10.15 2jz2A11 TRP 41 HE3 0.10 -0.11 -0.25 -0.04 7.59 7.29 2jz2A11 TRP 41 HZ2 0.02 -0.00 -0.11 -0.04 7.44 7.30 2jz2A11 TRP 41 HZ3 0.08 -0.02 -0.24 -0.04 7.13 6.92 2jz2A11 TRP 41 HH2 -0.24 -0.01 -0.13 -0.04 7.19 6.77 2jz2A11 ASP 42 H -0.55 0.24 0.23 -0.55 8.40 7.77 2jz2A11 ASP 42 HA -0.52 0.35 0.97 -0.75 4.63 4.68 2jz2A11 ASP 42 HB2 -0.22 -0.02 0.04 -0.04 2.71 2.47 2jz2A11 ASP 42 HB3 -0.23 -0.02 0.01 -0.04 2.70 2.42 2jz2A11 LYS 43 H -0.51 0.54 0.27 -0.55 8.42 8.17 2jz2A11 LYS 43 HA -0.30 0.05 0.49 -0.75 4.32 3.80 2jz2A11 LYS 43 HB2 -0.58 0.17 -0.04 -0.04 1.87 1.38 2jz2A11 LYS 43 HB3 -0.70 -0.05 -0.09 -0.04 1.79 0.91 2jz2A11 LYS 43 HG2 -0.03 -0.04 -0.38 -0.04 1.46 0.97 2jz2A11 LYS 43 HG3 -0.06 -0.00 0.01 -0.04 1.46 1.37 2jz2A11 LYS 43 HD2 0.45 -0.02 -0.10 -0.04 1.69 1.98 2jz2A11 LYS 43 HD3 0.16 -0.01 -0.09 -0.04 1.68 1.71 2jz2A11 LYS 43 HE2 0.12 0.01 0.01 -0.04 2.99 3.09 2jz2A11 LYS 43 HE3 0.35 0.04 -0.01 -0.04 2.99 3.33 2jz2A11 LEU 44 H -0.12 0.20 0.11 -0.55 8.37 8.01 2jz2A11 LEU 44 HA -0.11 0.25 0.97 -0.75 4.35 4.70 2jz2A11 LEU 44 HB2 -0.10 0.00 -0.01 -0.04 1.64 1.49 2jz2A11 LEU 44 HB3 -0.08 -0.00 0.16 -0.04 1.64 1.68 2jz2A11 LEU 44 HG -0.08 -0.04 -0.34 -0.04 1.64 1.13 2jz2A11 LEU 44 HD13 -0.10 0.03 -0.37 -0.04 0.93 0.45 2jz2A11 LEU 44 HD23 -0.06 0.00 -0.06 -0.04 0.89 0.73 2jz2A11 VAL 45 H -0.04 0.79 0.22 -0.55 8.24 8.66 2jz2A11 VAL 45 HA -0.15 0.15 1.00 -0.75 4.13 4.38 2jz2A11 VAL 45 HB 0.06 0.00 0.08 -0.04 2.12 2.23 2jz2A11 VAL 45 HG13 -0.57 0.01 -0.12 -0.04 0.97 0.26 2jz2A11 VAL 45 HG23 -0.10 0.00 -0.20 -0.04 0.95 0.61 2jz2A11 THR 46 H -0.20 0.18 0.12 -0.55 8.28 7.84 2jz2A11 THR 46 HA -0.11 0.10 0.79 -0.75 4.39 4.42 2jz2A11 THR 46 HB -0.10 0.01 0.04 -0.04 4.32 4.23 2jz2A11 THR 46 HG23 -0.04 0.01 -0.25 -0.04 1.22 0.90 2jz2A11 PHE 47 H 0.07 0.80 0.40 -0.55 8.34 9.05 2jz2A11 PHE 47 HA 0.04 0.19 0.88 -0.75 4.62 4.97 2jz2A11 PHE 47 HB2 0.02 0.04 0.01 -0.04 3.15 3.18 2jz2A11 PHE 47 HB3 0.04 -0.07 0.10 -0.04 3.06 3.09 2jz2A11 PHE 47 HD2 0.07 0.00 -0.01 -0.04 7.28 7.30 2jz2A11 PHE 47 HE2 0.34 -0.03 -0.04 -0.04 7.38 7.61 2jz2A11 PHE 47 HZ 0.25 -0.05 -0.04 -0.04 7.32 7.44 2jz2A11 ARG 48 H 0.25 0.14 0.15 -0.55 8.46 8.44 2jz2A11 ARG 48 HA 0.06 0.26 0.96 -0.75 4.34 4.88 2jz2A11 ARG 48 HB2 0.07 -0.08 0.03 -0.04 1.90 1.88 2jz2A11 ARG 48 HB3 0.04 0.04 0.14 -0.04 1.80 1.98 2jz2A11 ARG 48 HG2 0.05 0.06 -0.00 -0.04 1.67 1.74 2jz2A11 ARG 48 HG3 0.06 0.07 -0.11 -0.04 1.67 1.66 2jz2A11 ARG 48 HD2 0.18 -0.12 0.07 -0.04 3.22 3.31 2jz2A11 ARG 48 HD3 0.12 -0.01 0.04 -0.04 3.22 3.32 2jz2A11 LEU 49 H 0.02 0.45 0.28 -0.55 8.37 8.58 2jz2A11 LEU 49 HA -0.00 0.10 0.41 -0.75 4.35 4.10 2jz2A11 LEU 49 HB2 -0.01 -0.01 0.13 -0.04 1.64 1.71 2jz2A11 LEU 49 HB3 -0.03 0.09 0.02 -0.04 1.64 1.67 2jz2A11 LEU 49 HG -0.01 0.27 -0.14 -0.04 1.64 1.72 2jz2A11 LEU 49 HD13 -0.05 0.03 -0.02 -0.04 0.93 0.85 2jz2A11 LEU 49 HD23 -0.03 -0.02 -0.22 -0.04 0.89 0.58 2jz2A11 SER 50 H 0.01 0.08 -0.03 -0.55 8.46 7.97 2jz2A11 SER 50 HA -0.01 0.18 0.48 -0.75 4.49 4.39 2jz2A11 SER 50 HB2 0.01 0.04 0.07 -0.04 3.95 4.02 2jz2A11 SER 50 HB3 0.00 0.04 0.10 -0.04 3.93 4.04 2jz2A11 GLU 51 H 0.02 0.10 -0.91 -0.55 8.60 7.27 2jz2A11 GLU 51 HA -0.00 0.19 0.74 -0.75 4.29 4.46 2jz2A11 GLU 51 HB2 0.08 -0.09 0.07 -0.04 2.09 2.11 2jz2A11 GLU 51 HB3 0.02 -0.06 0.14 -0.04 1.99 2.05 2jz2A11 GLU 51 HG2 0.09 0.00 -0.01 -0.04 2.34 2.38 2jz2A11 GLU 51 HG3 0.04 -0.02 0.01 -0.04 2.34 2.33 2jz2A11 LEU 52 H -0.02 0.38 -0.33 -0.55 8.37 7.86 2jz2A11 LEU 52 HA -0.10 0.07 0.99 -0.75 4.35 4.55 2jz2A11 LEU 52 HB2 -0.02 0.07 0.02 -0.04 1.64 1.67 2jz2A11 LEU 52 HB3 -0.05 -0.05 -0.16 -0.04 1.64 1.35 2jz2A11 LEU 52 HG 0.01 0.18 -0.26 -0.04 1.64 1.52 2jz2A11 LEU 52 HD13 0.05 -0.02 -0.23 -0.04 0.93 0.69 2jz2A11 LEU 52 HD23 -0.22 0.00 -0.18 -0.04 0.89 0.46 2jz2A11 GLU 53 H -0.07 0.76 0.30 -0.55 8.60 9.04 2jz2A11 GLU 53 HA -0.04 0.18 0.94 -0.75 4.29 4.62 2jz2A11 GLU 53 HB2 -0.06 -0.02 0.04 -0.04 2.09 2.00 2jz2A11 GLU 53 HB3 -0.06 -0.01 0.21 -0.04 1.99 2.10 2jz2A11 GLU 53 HG2 -0.02 0.04 -0.29 -0.04 2.34 2.03 2jz2A11 GLU 53 HG3 -0.02 0.03 -0.00 -0.04 2.34 2.30 2jz2A11 ALA 54 H -0.03 0.23 0.07 -0.55 8.40 8.13 2jz2A11 ALA 54 HA -0.01 -0.01 0.62 -0.75 4.34 4.19 2jz2A11 ALA 54 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 2jz2A11 VAL 55 H 0.00 0.22 0.29 -0.55 8.24 8.21 2jz2A11 VAL 55 HA 0.00 0.08 0.49 -0.75 4.13 3.94 2jz2A11 VAL 55 HB 0.01 0.07 0.01 -0.04 2.12 2.17 2jz2A11 VAL 55 HG13 0.01 -0.04 0.07 -0.04 0.97 0.96 2jz2A11 VAL 55 HG23 0.00 0.03 -0.06 -0.04 0.95 0.88 2jz2A11 LYS 56 H 0.01 0.05 0.12 -0.55 8.42 8.05 2jz2A11 LYS 56 HA 0.02 0.14 0.45 -0.75 4.32 4.18 2jz2A11 LYS 56 HB2 0.02 0.08 0.04 -0.04 1.87 1.97 2jz2A11 LYS 56 HB3 0.01 -0.02 0.09 -0.04 1.79 1.84 2jz2A11 LYS 56 HG2 0.01 -0.07 0.08 -0.04 1.46 1.44 2jz2A11 LYS 56 HG3 0.01 0.01 -0.21 -0.04 1.46 1.22 2jz2A11 LYS 56 HD2 0.01 0.04 -0.04 -0.04 1.69 1.66 2jz2A11 LYS 56 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 2jz2A11 LYS 56 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 2jz2A11 LYS 56 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 2jz2A11 PRO 57 HA 0.02 0.00 0.51 -0.51 4.44 4.47 2jz2A11 PRO 57 HB2 0.01 0.12 -0.04 -0.04 2.28 2.33 2jz2A11 PRO 57 HB3 0.03 0.01 0.10 -0.04 2.02 2.12 2jz2A11 PRO 57 HG2 0.02 -0.00 0.09 -0.04 2.03 2.10 2jz2A11 PRO 57 HG3 0.04 0.04 0.08 -0.04 2.03 2.14 2jz2A11 PRO 57 HD2 0.03 0.04 0.22 -0.04 3.68 3.93 2jz2A11 PRO 57 HD3 0.04 0.19 0.18 -0.04 3.65 4.03 2jz2A11 ILE 58 H -0.00 0.08 0.17 -0.55 8.25 7.95 2jz2A11 ILE 58 HA -0.02 0.06 0.38 -0.75 4.18 3.85 2jz2A11 ILE 58 HB -0.02 0.03 0.02 -0.04 1.89 1.88 2jz2A11 ILE 58 HG12 -0.00 0.05 0.04 -0.04 1.49 1.54 2jz2A11 ILE 58 HG13 -0.00 -0.01 0.16 -0.04 1.21 1.31 2jz2A11 ILE 58 HG23 -0.02 -0.01 0.08 -0.04 0.93 0.94 2jz2A11 ILE 58 HD13 -0.00 0.00 0.04 -0.04 0.88 0.87 2jz2A11 LEU 59 H -0.05 0.10 0.15 -0.55 8.37 8.02 2jz2A11 LEU 59 HA -0.12 0.02 0.28 -0.75 4.35 3.77 2jz2A11 LEU 59 HB2 -0.10 0.29 0.09 -0.04 1.64 1.87 2jz2A11 LEU 59 HB3 -0.21 -0.02 0.15 -0.04 1.64 1.52 2jz2A11 LEU 59 HG -0.05 -0.10 -0.30 -0.04 1.64 1.15 2jz2A11 LEU 59 HD13 -0.04 0.01 -0.05 -0.04 0.93 0.80 2jz2A11 LEU 59 HD23 -0.07 -0.00 0.00 -0.04 0.89 0.78 2jz2A11 GLU 60 H -0.06 -0.00 -0.07 -0.55 8.60 7.92 2jz2A11 GLU 60 HA -0.03 0.08 0.45 -0.75 4.29 4.03 2jz2A11 GLU 60 HB2 0.03 0.01 -0.09 -0.04 2.09 2.01 2jz2A11 GLU 60 HB3 0.01 0.12 0.03 -0.04 1.99 2.11 2jz2A11 GLU 60 HG2 0.00 -0.06 0.10 -0.04 2.34 2.34 2jz2A11 GLU 60 HG3 0.03 0.01 -0.01 -0.04 2.34 2.33 2jz2A11 HIS 61 H 0.09 0.15 0.17 -0.55 8.41 8.27 2jz2A11 HIS 61 HA 0.04 0.05 0.37 -0.75 4.63 4.33 2jz2A11 HIS 61 HB2 0.04 -0.03 0.19 -0.04 3.26 3.41 2jz2A11 HIS 61 HB3 0.05 -0.01 -0.05 -0.04 3.20 3.15 2jz2A11 HIS 61 HD2 -0.25 -0.03 -0.04 -0.04 6.97 6.60 2jz2A11 HIS 61 HE1 -0.04 -0.02 0.03 -0.04 7.75 7.68 2jz2A11 HIS 62 H 0.19 0.21 0.15 -0.55 8.41 8.41 2jz2A11 HIS 62 HA 0.10 0.05 0.58 -0.75 4.63 4.61 2jz2A11 HIS 62 HB2 0.05 0.05 0.07 -0.04 3.26 3.38 2jz2A11 HIS 62 HB3 0.07 0.00 0.19 -0.04 3.20 3.41 2jz2A11 HIS 62 HD2 0.12 0.03 -0.15 -0.04 6.97 6.93 2jz2A11 HIS 62 HE1 0.04 -0.01 -0.02 -0.04 7.75 7.71 2jz2A11 HIS 63 H 0.03 0.21 0.14 -0.55 8.41 8.25 2jz2A11 HIS 63 HA -0.00 -0.03 0.32 -0.75 4.63 4.16 2jz2A11 HIS 63 HB2 -0.18 -0.03 -0.07 -0.04 3.26 2.94 2jz2A11 HIS 63 HB3 0.08 0.17 0.05 -0.04 3.20 3.45 2jz2A11 HIS 63 HD2 0.01 -0.04 -0.15 -0.04 6.97 6.75 2jz2A11 HIS 63 HE1 -0.00 -0.00 -0.00 -0.04 7.75 7.70 2jz2A11 HIS 64 H 0.23 0.15 -0.15 -0.55 8.41 8.09 2jz2A11 HIS 64 HA 0.01 0.13 0.65 -0.75 4.63 4.67 2jz2A11 HIS 64 HB2 0.11 0.12 -0.43 -0.04 3.26 3.02 2jz2A11 HIS 64 HB3 0.08 -0.05 -0.04 -0.04 3.20 3.15 2jz2A11 HIS 64 HD2 -0.04 -0.04 -0.43 -0.04 6.97 6.42 2jz2A11 HIS 64 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.68 2jz2A11 HIS 65 H -0.06 0.20 -0.00 -0.55 8.41 8.00 2jz2A11 HIS 65 HA 0.04 0.01 0.32 -0.75 4.63 4.25 2jz2A11 HIS 65 HB2 -0.02 -0.00 0.08 -0.04 3.26 3.27 2jz2A11 HIS 65 HB3 -0.12 0.03 0.19 -0.04 3.20 3.26 2jz2A11 HIS 65 HD2 0.02 -0.01 -0.02 -0.04 6.97 6.92 2jz2A11 HIS 65 HE1 0.02 0.01 -0.04 -0.04 7.75 7.69 2jz2A11 HIS 66 H -0.02 0.25 0.26 -0.55 8.41 8.36 2jz2A11 HIS 66 HA -0.15 0.09 0.15 -0.75 4.63 3.96 2jz2A11 HIS 66 HB2 0.13 -0.01 -0.37 -0.04 3.26 2.97 2jz2A11 HIS 66 HB3 -0.05 -0.01 0.03 -0.04 3.20 3.13 2jz2A11 HIS 66 HD2 -0.03 -0.05 0.07 -0.04 6.97 6.91 2jz2A11 HIS 66 HE1 0.03 -0.03 0.00 -0.04 7.75 7.71