============================================================================= 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 8.099 -8.689 1.536 -99.200 -91.000 TYR 17 0.840 -3.390 11.405 -1.714 -99.200 -91.000 TYR 18 0.840 -6.177 8.403 8.843 -99.200 -91.000 PHE 20 1.000 -8.727 8.400 0.404 -99.200 -91.000 PHE 36 1.000 -3.140 6.529 -2.768 -99.200 -91.000 TRP 41 1.040 -8.308 10.095 -8.536 -99.200 -91.000 TRP6 41 1.020 -7.357 9.338 -6.511 -99.200 -91.000 PHE 47 1.000 1.199 9.155 0.058 -99.200 -91.000 HIS 61 0.900 -12.424 -13.485 9.517 -99.200 -91.000 HIS 62 0.900 -18.629 -17.221 10.519 -99.200 -91.000 HIS 63 0.900 -21.841 -8.120 9.593 -99.200 -91.000 HIS 64 0.900 -23.261 -9.291 15.947 -99.200 -91.000 HIS 65 0.900 -27.670 -15.107 14.320 -99.200 -91.000 HIS 66 0.900 -29.625 -9.448 11.612 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz2A9 MET 1 HA -0.06 -0.06 0.16 -0.75 4.52 3.81 2jz2A9 MET 1 HB2 -0.07 0.05 -0.03 -0.04 2.15 2.06 2jz2A9 MET 1 HB3 -0.06 -0.04 0.03 -0.04 2.03 1.92 2jz2A9 MET 1 HG2 -0.17 -0.07 0.01 -0.04 2.63 2.35 2jz2A9 MET 1 HG3 -0.29 0.08 -0.19 -0.04 2.56 2.12 2jz2A9 MET 1 HE3 -0.02 -0.01 -0.05 -0.04 2.10 1.98 2jz2A9 ILE 2 H -0.27 0.12 0.01 -0.55 8.25 7.55 2jz2A9 ILE 2 HA -0.33 -0.06 0.33 -0.75 4.18 3.37 2jz2A9 ILE 2 HB -0.07 0.22 0.05 -0.04 1.89 2.05 2jz2A9 ILE 2 HG12 -0.09 -0.06 -0.09 -0.04 1.49 1.21 2jz2A9 ILE 2 HG13 -0.09 0.03 -0.44 -0.04 1.21 0.67 2jz2A9 ILE 2 HG23 -0.04 0.01 -0.14 -0.04 0.93 0.73 2jz2A9 ILE 2 HD13 -0.03 0.01 -0.30 -0.04 0.88 0.52 2jz2A9 PHE 3 H -0.14 0.08 0.09 -0.55 8.34 7.81 2jz2A9 PHE 3 HA -0.00 0.23 0.77 -0.75 4.62 4.86 2jz2A9 PHE 3 HB2 -0.01 -0.05 0.04 -0.04 3.15 3.09 2jz2A9 PHE 3 HB3 -0.01 0.11 0.02 -0.04 3.06 3.14 2jz2A9 PHE 3 HD2 -0.00 0.03 -0.01 -0.04 7.28 7.26 2jz2A9 PHE 3 HE2 -0.00 0.01 -0.03 -0.04 7.38 7.31 2jz2A9 PHE 3 HZ 0.00 -0.00 -0.03 -0.04 7.32 7.25 2jz2A9 PRO 4 HA 0.04 -0.01 0.41 -0.51 4.44 4.37 2jz2A9 PRO 4 HB2 0.03 0.07 -0.02 -0.04 2.28 2.32 2jz2A9 PRO 4 HB3 0.02 -0.07 -0.08 -0.04 2.02 1.85 2jz2A9 PRO 4 HG2 0.05 0.06 0.09 -0.04 2.03 2.19 2jz2A9 PRO 4 HG3 0.05 -0.02 0.08 -0.04 2.03 2.09 2jz2A9 PRO 4 HD2 0.15 0.09 0.20 -0.04 3.68 4.08 2jz2A9 PRO 4 HD3 0.15 0.26 0.25 -0.04 3.65 4.27 2jz2A9 GLY 5 H 0.01 0.65 0.32 -0.55 8.43 8.87 2jz2A9 GLY 5 HA2 -0.00 0.01 0.36 -0.51 4.01 3.86 2jz2A9 GLY 5 HA3 0.01 0.13 0.77 -0.51 4.01 4.42 2jz2A9 ALA 6 H 0.04 0.16 -0.01 -0.55 8.40 8.04 2jz2A9 ALA 6 HA 0.03 0.17 0.80 -0.75 4.34 4.59 2jz2A9 ALA 6 HB3 0.08 0.03 0.03 -0.04 1.41 1.52 2jz2A9 THR 7 H 0.02 0.16 0.16 -0.55 8.28 8.06 2jz2A9 THR 7 HA -0.02 0.21 0.82 -0.75 4.39 4.65 2jz2A9 THR 7 HB 0.01 -0.05 0.03 -0.04 4.32 4.27 2jz2A9 THR 7 HG23 0.00 0.01 -0.11 -0.04 1.22 1.08 2jz2A9 VAL 8 H -0.04 0.92 0.47 -0.55 8.24 9.03 2jz2A9 VAL 8 HA -0.01 0.28 1.13 -0.75 4.13 4.77 2jz2A9 VAL 8 HB -0.02 -0.01 -0.05 -0.04 2.12 1.99 2jz2A9 VAL 8 HG13 -0.02 -0.00 -0.37 -0.04 0.97 0.53 2jz2A9 VAL 8 HG23 -0.06 -0.02 -0.24 -0.04 0.95 0.58 2jz2A9 ARG 9 H -0.00 0.61 0.33 -0.55 8.46 8.84 2jz2A9 ARG 9 HA 0.05 0.29 1.09 -0.75 4.34 5.02 2jz2A9 ARG 9 HB2 0.01 -0.04 -0.12 -0.04 1.90 1.70 2jz2A9 ARG 9 HB3 -0.00 -0.05 -0.04 -0.04 1.80 1.67 2jz2A9 ARG 9 HG2 -0.02 0.01 -0.31 -0.04 1.67 1.30 2jz2A9 ARG 9 HG3 0.00 0.13 -0.43 -0.04 1.67 1.33 2jz2A9 ARG 9 HD2 -0.12 0.06 -0.06 -0.04 3.22 3.06 2jz2A9 ARG 9 HD3 -0.04 -0.04 -0.11 -0.04 3.22 2.99 2jz2A9 VAL 10 H 0.10 0.71 0.20 -0.55 8.24 8.70 2jz2A9 VAL 10 HA -0.08 0.19 0.78 -0.75 4.13 4.26 2jz2A9 VAL 10 HB 0.10 0.24 0.17 -0.04 2.12 2.58 2jz2A9 VAL 10 HG13 -0.14 -0.04 -0.14 -0.04 0.97 0.61 2jz2A9 VAL 10 HG23 -0.18 -0.00 -0.04 -0.04 0.95 0.68 2jz2A9 THR 11 H 0.02 0.55 0.28 -0.55 8.28 8.59 2jz2A9 THR 11 HA 0.18 0.11 0.51 -0.75 4.39 4.43 2jz2A9 THR 11 HB 0.05 0.06 -0.12 -0.04 4.32 4.27 2jz2A9 THR 11 HG23 0.08 -0.01 0.03 -0.04 1.22 1.27 2jz2A9 ASN 12 H 0.08 0.16 -0.19 -0.55 8.53 8.02 2jz2A9 ASN 12 HA 0.03 0.06 0.56 -0.75 4.76 4.66 2jz2A9 ASN 12 HB2 0.05 0.06 0.13 -0.04 2.88 3.08 2jz2A9 ASN 12 HB3 0.07 -0.03 0.11 -0.04 2.79 2.91 2jz2A9 ASN 12 HD21 0.02 0.03 -0.04 -0.04 7.03 7.01 2jz2A9 ASN 12 HD22 0.01 0.05 0.07 -0.04 7.74 7.83 2jz2A9 VAL 13 H -0.09 0.22 0.27 -0.55 8.24 8.09 2jz2A9 VAL 13 HA -1.30 0.11 0.20 -0.75 4.13 2.39 2jz2A9 VAL 13 HB -0.22 -0.06 0.10 -0.04 2.12 1.90 2jz2A9 VAL 13 HG13 -0.53 0.01 -0.02 -0.04 0.97 0.38 2jz2A9 VAL 13 HG23 -0.21 0.03 0.11 -0.04 0.95 0.84 2jz2A9 ASP 14 H -0.08 0.00 -0.20 -0.55 8.40 7.58 2jz2A9 ASP 14 HA -0.06 0.14 0.34 -0.75 4.63 4.30 2jz2A9 ASP 14 HB2 -0.03 -0.01 0.05 -0.04 2.71 2.68 2jz2A9 ASP 14 HB3 -0.00 -0.04 -0.00 -0.04 2.70 2.61 2jz2A9 ASP 15 H 0.04 0.24 -0.60 -0.55 8.40 7.53 2jz2A9 ASP 15 HA 0.11 0.10 0.46 -0.75 4.63 4.55 2jz2A9 ASP 15 HB2 0.15 -0.05 0.01 -0.04 2.71 2.78 2jz2A9 ASP 15 HB3 0.20 0.07 -0.09 -0.04 2.70 2.84 2jz2A9 THR 16 H 0.16 0.10 0.16 -0.55 8.28 8.15 2jz2A9 THR 16 HA 0.03 0.19 0.47 -0.75 4.39 4.32 2jz2A9 THR 16 HB -0.22 -0.03 0.07 -0.04 4.32 4.09 2jz2A9 THR 16 HG23 -0.21 0.01 0.02 -0.04 1.22 1.00 2jz2A9 TYR 17 H 0.33 -0.01 -0.16 -0.55 8.29 7.90 2jz2A9 TYR 17 HA -0.04 0.19 0.44 -0.75 4.56 4.40 2jz2A9 TYR 17 HB2 0.05 -0.03 0.02 -0.04 3.06 3.06 2jz2A9 TYR 17 HB3 -0.19 0.00 0.11 -0.04 2.98 2.86 2jz2A9 TYR 17 HD2 -0.44 -0.04 -0.02 -0.04 7.15 6.61 2jz2A9 TYR 17 HE2 0.03 0.00 -0.06 -0.04 6.85 6.78 2jz2A9 TYR 18 H 0.31 0.24 -1.02 -0.55 8.29 7.27 2jz2A9 TYR 18 HA 0.09 0.06 0.29 -0.75 4.56 4.24 2jz2A9 TYR 18 HB2 0.06 0.17 0.03 -0.04 3.06 3.28 2jz2A9 TYR 18 HB3 0.06 0.02 0.05 -0.04 2.98 3.07 2jz2A9 TYR 18 HD2 0.01 0.00 -0.26 -0.04 7.15 6.86 2jz2A9 TYR 18 HE2 -0.01 -0.01 -0.06 -0.04 6.85 6.73 2jz2A9 ARG 19 H -0.20 0.68 0.29 -0.55 8.46 8.68 2jz2A9 ARG 19 HA -0.37 -0.01 0.30 -0.75 4.34 3.50 2jz2A9 ARG 19 HB2 -1.12 -0.04 -0.37 -0.04 1.90 0.33 2jz2A9 ARG 19 HB3 -0.51 0.09 0.07 -0.04 1.80 1.41 2jz2A9 ARG 19 HG2 -0.28 -0.03 0.12 -0.04 1.67 1.44 2jz2A9 ARG 19 HG3 -0.44 -0.02 0.01 -0.04 1.67 1.17 2jz2A9 ARG 19 HD2 -0.27 0.01 -0.03 -0.04 3.22 2.90 2jz2A9 ARG 19 HD3 -0.26 -0.01 0.01 -0.04 3.22 2.92 2jz2A9 PHE 20 H 0.18 0.36 -0.71 -0.55 8.34 7.61 2jz2A9 PHE 20 HA 0.08 0.08 0.68 -0.75 4.62 4.72 2jz2A9 PHE 20 HB2 0.16 0.18 0.07 -0.04 3.15 3.52 2jz2A9 PHE 20 HB3 0.35 -0.08 -0.01 -0.04 3.06 3.27 2jz2A9 PHE 20 HD2 0.08 -0.06 -0.17 -0.04 7.28 7.09 2jz2A9 PHE 20 HE2 -0.08 0.06 0.02 -0.04 7.38 7.34 2jz2A9 PHE 20 HZ -0.15 -0.03 -0.01 -0.04 7.32 7.10 2jz2A9 GLU 21 H 0.38 0.14 0.22 -0.55 8.60 8.80 2jz2A9 GLU 21 HA 0.13 0.27 1.14 -0.75 4.29 5.08 2jz2A9 GLU 21 HB2 0.10 -0.06 0.10 -0.04 2.09 2.19 2jz2A9 GLU 21 HB3 0.05 0.03 -0.03 -0.04 1.99 2.00 2jz2A9 GLU 21 HG2 0.03 -0.00 -0.26 -0.04 2.34 2.07 2jz2A9 GLU 21 HG3 0.04 0.09 -0.16 -0.04 2.34 2.26 2jz2A9 GLY 22 H -0.05 0.82 0.40 -0.55 8.43 9.06 2jz2A9 GLY 22 HA2 -0.08 0.10 0.76 -0.51 4.01 4.28 2jz2A9 GLY 22 HA3 -0.45 0.06 0.28 -0.51 4.01 3.39 2jz2A9 LEU 23 H -0.17 0.39 0.31 -0.55 8.37 8.36 2jz2A9 LEU 23 HA -0.06 0.31 1.12 -0.75 4.35 4.96 2jz2A9 LEU 23 HB2 -0.07 -0.04 0.07 -0.04 1.64 1.57 2jz2A9 LEU 23 HB3 -0.04 0.05 -0.13 -0.04 1.64 1.47 2jz2A9 LEU 23 HG -0.02 0.04 -0.34 -0.04 1.64 1.28 2jz2A9 LEU 23 HD13 -0.03 -0.03 -0.25 -0.04 0.93 0.58 2jz2A9 LEU 23 HD23 -0.02 0.02 -0.12 -0.04 0.89 0.73 2jz2A9 VAL 24 H -0.03 0.65 0.24 -0.55 8.24 8.55 2jz2A9 VAL 24 HA -0.05 0.24 0.76 -0.75 4.13 4.33 2jz2A9 VAL 24 HB -0.00 -0.08 0.19 -0.04 2.12 2.19 2jz2A9 VAL 24 HG13 -0.00 -0.01 -0.34 -0.04 0.97 0.58 2jz2A9 VAL 24 HG23 -0.02 0.04 -0.20 -0.04 0.95 0.73 2jz2A9 GLN 25 H -0.04 0.84 0.36 -0.55 8.47 9.08 2jz2A9 GLN 25 HA -0.02 0.11 0.59 -0.75 4.36 4.28 2jz2A9 GLN 25 HB2 -0.04 0.06 0.13 -0.04 2.15 2.26 2jz2A9 GLN 25 HB3 -0.03 -0.00 -0.02 -0.04 2.02 1.93 2jz2A9 GLN 25 HG2 -0.04 -0.02 -0.02 -0.04 2.40 2.28 2jz2A9 GLN 25 HG3 -0.03 0.02 0.04 -0.04 2.39 2.38 2jz2A9 GLN 25 HE21 -0.04 0.02 -0.04 -0.04 6.97 6.87 2jz2A9 GLN 25 HE22 -0.05 -0.01 -0.08 -0.04 7.69 7.50 2jz2A9 ARG 26 H -0.01 0.11 -0.01 -0.55 8.46 7.99 2jz2A9 ARG 26 HA 0.00 0.09 0.47 -0.75 4.34 4.15 2jz2A9 ARG 26 HB2 -0.00 0.08 -0.06 -0.04 1.90 1.88 2jz2A9 ARG 26 HB3 -0.01 0.20 0.04 -0.04 1.80 1.99 2jz2A9 ARG 26 HG2 -0.02 -0.09 -0.31 -0.04 1.67 1.21 2jz2A9 ARG 26 HG3 -0.01 -0.11 -0.04 -0.04 1.67 1.47 2jz2A9 ARG 26 HD2 -0.01 0.01 -0.10 -0.04 3.22 3.08 2jz2A9 ARG 26 HD3 -0.01 0.07 -0.09 -0.04 3.22 3.15 2jz2A9 VAL 27 H 0.01 0.19 0.12 -0.55 8.24 8.02 2jz2A9 VAL 27 HA 0.00 0.09 0.95 -0.75 4.13 4.42 2jz2A9 VAL 27 HB 0.01 -0.03 0.11 -0.04 2.12 2.17 2jz2A9 VAL 27 HG13 -0.01 0.09 -0.06 -0.04 0.97 0.96 2jz2A9 VAL 27 HG23 0.01 0.03 -0.16 -0.04 0.95 0.79 2jz2A9 SER 28 H 0.00 0.83 0.29 -0.55 8.46 9.04 2jz2A9 SER 28 HA 0.00 0.23 0.83 -0.75 4.49 4.80 2jz2A9 SER 28 HB2 -0.00 0.05 -0.08 -0.04 3.95 3.88 2jz2A9 SER 28 HB3 0.00 -0.23 0.14 -0.04 3.93 3.80 2jz2A9 ASP 29 H 0.00 0.11 0.17 -0.55 8.40 8.13 2jz2A9 ASP 29 HA 0.00 0.15 0.42 -0.75 4.63 4.45 2jz2A9 ASP 29 HB2 0.00 0.03 0.14 -0.04 2.71 2.85 2jz2A9 ASP 29 HB3 0.00 -0.09 0.14 -0.04 2.70 2.71 2jz2A9 GLY 30 H 0.00 -0.28 -0.09 -0.55 8.43 7.52 2jz2A9 GLY 30 HA2 0.00 0.24 0.60 -0.51 4.01 4.34 2jz2A9 GLY 30 HA3 0.01 0.01 0.29 -0.51 4.01 3.80 2jz2A9 LYS 31 H 0.01 -0.27 0.11 -0.55 8.42 7.71 2jz2A9 LYS 31 HA 0.04 0.17 1.10 -0.75 4.32 4.87 2jz2A9 LYS 31 HB2 0.00 -0.11 0.07 -0.04 1.87 1.79 2jz2A9 LYS 31 HB3 0.01 0.12 0.12 -0.04 1.79 2.00 2jz2A9 LYS 31 HG2 0.02 0.05 -0.15 -0.04 1.46 1.35 2jz2A9 LYS 31 HG3 0.01 -0.12 -0.12 -0.04 1.46 1.18 2jz2A9 LYS 31 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.57 2jz2A9 LYS 31 HD3 -0.02 0.04 -0.09 -0.04 1.68 1.58 2jz2A9 LYS 31 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.91 2jz2A9 LYS 31 HE3 0.00 0.01 -0.10 -0.04 2.99 2.86 2jz2A9 ALA 32 H 0.05 0.82 0.31 -0.55 8.40 9.03 2jz2A9 ALA 32 HA 0.01 0.23 0.73 -0.75 4.34 4.56 2jz2A9 ALA 32 HB3 0.02 0.03 -0.18 -0.04 1.41 1.23 2jz2A9 ALA 33 H -0.01 0.53 0.22 -0.55 8.40 8.60 2jz2A9 ALA 33 HA -0.03 0.08 0.65 -0.75 4.34 4.30 2jz2A9 ALA 33 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.37 2jz2A9 VAL 34 H -0.00 0.62 0.15 -0.55 8.24 8.46 2jz2A9 VAL 34 HA -0.14 0.38 0.90 -0.75 4.13 4.52 2jz2A9 VAL 34 HB -0.02 0.06 0.10 -0.04 2.12 2.22 2jz2A9 VAL 34 HG13 -0.62 -0.00 -0.35 -0.04 0.97 -0.04 2jz2A9 VAL 34 HG23 0.06 0.01 -0.25 -0.04 0.95 0.72 2jz2A9 LEU 35 H -0.20 0.66 0.35 -0.55 8.37 8.64 2jz2A9 LEU 35 HA -0.16 0.16 0.95 -0.75 4.35 4.55 2jz2A9 LEU 35 HB2 -0.11 -0.02 0.07 -0.04 1.64 1.54 2jz2A9 LEU 35 HB3 -0.12 -0.07 0.19 -0.04 1.64 1.60 2jz2A9 LEU 35 HG -0.12 0.10 -0.22 -0.04 1.64 1.36 2jz2A9 LEU 35 HD13 -0.12 0.01 -0.13 -0.04 0.93 0.65 2jz2A9 LEU 35 HD23 -0.07 -0.00 -0.05 -0.04 0.89 0.73 2jz2A9 PHE 36 H -0.08 0.74 0.40 -0.55 8.34 8.85 2jz2A9 PHE 36 HA 0.03 0.18 0.90 -0.75 4.62 4.98 2jz2A9 PHE 36 HB2 -0.36 0.03 0.06 -0.04 3.15 2.84 2jz2A9 PHE 36 HB3 0.27 -0.04 -0.06 -0.04 3.06 3.19 2jz2A9 PHE 36 HD2 0.13 0.05 -0.09 -0.04 7.28 7.33 2jz2A9 PHE 36 HE2 0.21 0.03 -0.22 -0.04 7.38 7.35 2jz2A9 PHE 36 HZ -0.03 -0.01 -0.13 -0.04 7.32 7.10 2jz2A9 GLU 37 H 0.31 0.12 0.14 -0.55 8.60 8.63 2jz2A9 GLU 37 HA 0.00 0.38 0.95 -0.75 4.29 4.87 2jz2A9 GLU 37 HB2 0.06 0.02 -0.07 -0.04 2.09 2.06 2jz2A9 GLU 37 HB3 0.14 -0.06 0.11 -0.04 1.99 2.15 2jz2A9 GLU 37 HG2 0.03 0.11 0.02 -0.04 2.34 2.46 2jz2A9 GLU 37 HG3 0.05 0.01 -0.04 -0.04 2.34 2.31 2jz2A9 ASN 38 H 0.32 0.12 0.14 -0.55 8.53 8.56 2jz2A9 ASN 38 HA 0.31 0.04 0.43 -0.75 4.76 4.78 2jz2A9 ASN 38 HB2 0.55 -0.06 -0.11 -0.04 2.88 3.23 2jz2A9 ASN 38 HB3 0.61 0.18 0.22 -0.04 2.79 3.76 2jz2A9 ASN 38 HD21 0.15 0.10 -0.14 -0.04 7.03 7.10 2jz2A9 ASN 38 HD22 0.05 -0.02 -0.06 -0.04 7.74 7.66 2jz2A9 GLY 39 H 0.31 0.85 -0.19 -0.55 8.43 8.85 2jz2A9 GLY 39 HA2 0.12 -0.03 0.32 -0.51 4.01 3.91 2jz2A9 GLY 39 HA3 0.12 0.13 0.55 -0.51 4.01 4.31 2jz2A9 ASN 40 H 0.10 0.14 0.07 -0.55 8.53 8.30 2jz2A9 ASN 40 HA 0.08 0.00 0.39 -0.75 4.76 4.48 2jz2A9 ASN 40 HB2 0.07 -0.05 -0.06 -0.04 2.88 2.80 2jz2A9 ASN 40 HB3 0.11 0.28 0.24 -0.04 2.79 3.39 2jz2A9 ASN 40 HD21 0.08 0.03 -0.00 -0.04 7.03 7.10 2jz2A9 ASN 40 HD22 0.07 -0.03 -0.03 -0.04 7.74 7.71 2jz2A9 TRP 41 H 0.31 0.47 -0.75 -0.55 7.97 7.46 2jz2A9 TRP 41 HA 0.03 0.02 0.49 -0.75 4.62 4.40 2jz2A9 TRP 41 HB2 0.02 0.00 0.11 -0.04 3.23 3.32 2jz2A9 TRP 41 HB3 0.04 0.07 0.07 -0.04 3.23 3.37 2jz2A9 TRP 41 HD1 0.01 -0.00 0.06 -0.04 7.22 7.26 2jz2A9 TRP 41 HE1 0.01 -0.01 -0.04 -0.04 10.20 10.12 2jz2A9 TRP 41 HE3 0.07 0.09 -0.50 -0.04 7.59 7.21 2jz2A9 TRP 41 HZ2 0.05 -0.02 -0.12 -0.04 7.44 7.31 2jz2A9 TRP 41 HZ3 0.01 -0.08 -0.23 -0.04 7.13 6.78 2jz2A9 TRP 41 HH2 -0.08 -0.02 -0.12 -0.04 7.19 6.93 2jz2A9 ASP 42 H -0.60 0.19 0.20 -0.55 8.40 7.64 2jz2A9 ASP 42 HA -0.59 0.35 0.61 -0.75 4.63 4.25 2jz2A9 ASP 42 HB2 -0.21 -0.06 0.08 -0.04 2.71 2.48 2jz2A9 ASP 42 HB3 -0.15 0.12 -0.11 -0.04 2.70 2.53 2jz2A9 LYS 43 H -0.49 0.40 0.17 -0.55 8.42 7.94 2jz2A9 LYS 43 HA -0.23 0.06 0.61 -0.75 4.32 4.01 2jz2A9 LYS 43 HB2 -0.84 0.09 -0.44 -0.04 1.87 0.64 2jz2A9 LYS 43 HB3 -0.34 -0.05 -0.04 -0.04 1.79 1.32 2jz2A9 LYS 43 HG2 0.32 -0.01 -0.07 -0.04 1.46 1.66 2jz2A9 LYS 43 HG3 0.04 -0.01 -0.17 -0.04 1.46 1.28 2jz2A9 LYS 43 HD2 -0.03 -0.05 0.12 -0.04 1.69 1.69 2jz2A9 LYS 43 HD3 0.04 0.13 0.14 -0.04 1.68 1.96 2jz2A9 LYS 43 HE2 0.09 -0.02 -0.01 -0.04 2.99 3.02 2jz2A9 LYS 43 HE3 0.08 0.00 0.03 -0.04 2.99 3.06 2jz2A9 LEU 44 H -0.09 0.19 0.10 -0.55 8.37 8.03 2jz2A9 LEU 44 HA -0.07 0.26 0.99 -0.75 4.35 4.78 2jz2A9 LEU 44 HB2 -0.08 0.00 0.02 -0.04 1.64 1.54 2jz2A9 LEU 44 HB3 -0.06 0.00 0.18 -0.04 1.64 1.72 2jz2A9 LEU 44 HG -0.06 -0.04 -0.32 -0.04 1.64 1.18 2jz2A9 LEU 44 HD13 -0.08 0.03 -0.40 -0.04 0.93 0.44 2jz2A9 LEU 44 HD23 -0.05 0.00 -0.06 -0.04 0.89 0.75 2jz2A9 VAL 45 H 0.04 0.82 0.25 -0.55 8.24 8.80 2jz2A9 VAL 45 HA -0.13 0.13 0.91 -0.75 4.13 4.29 2jz2A9 VAL 45 HB 0.17 0.01 0.08 -0.04 2.12 2.34 2jz2A9 VAL 45 HG13 -0.74 0.03 -0.11 -0.04 0.97 0.10 2jz2A9 VAL 45 HG23 -0.08 0.01 -0.20 -0.04 0.95 0.64 2jz2A9 THR 46 H -0.17 0.17 0.17 -0.55 8.28 7.90 2jz2A9 THR 46 HA -0.06 0.13 0.76 -0.75 4.39 4.46 2jz2A9 THR 46 HB -0.12 -0.00 0.07 -0.04 4.32 4.22 2jz2A9 THR 46 HG23 -0.03 0.00 -0.13 -0.04 1.22 1.02 2jz2A9 PHE 47 H 0.08 0.81 0.45 -0.55 8.34 9.13 2jz2A9 PHE 47 HA 0.01 0.17 0.79 -0.75 4.62 4.84 2jz2A9 PHE 47 HB2 0.02 0.07 0.01 -0.04 3.15 3.21 2jz2A9 PHE 47 HB3 0.04 -0.10 0.14 -0.04 3.06 3.10 2jz2A9 PHE 47 HD2 0.06 0.01 -0.03 -0.04 7.28 7.28 2jz2A9 PHE 47 HE2 0.13 -0.03 -0.05 -0.04 7.38 7.39 2jz2A9 PHE 47 HZ -0.57 -0.06 -0.05 -0.04 7.32 6.60 2jz2A9 ARG 48 H 0.27 0.13 0.16 -0.55 8.46 8.47 2jz2A9 ARG 48 HA 0.07 0.24 1.07 -0.75 4.34 4.96 2jz2A9 ARG 48 HB2 0.09 -0.09 0.06 -0.04 1.90 1.92 2jz2A9 ARG 48 HB3 0.05 0.07 0.16 -0.04 1.80 2.04 2jz2A9 ARG 48 HG2 0.05 0.05 -0.10 -0.04 1.67 1.63 2jz2A9 ARG 48 HG3 0.11 -0.07 -0.06 -0.04 1.67 1.62 2jz2A9 ARG 48 HD2 0.07 -0.02 -0.01 -0.04 3.22 3.22 2jz2A9 ARG 48 HD3 0.05 0.04 -0.02 -0.04 3.22 3.24 2jz2A9 LEU 49 H 0.03 0.61 0.32 -0.55 8.37 8.79 2jz2A9 LEU 49 HA 0.02 0.11 0.28 -0.75 4.35 4.00 2jz2A9 LEU 49 HB2 0.00 -0.04 0.13 -0.04 1.64 1.69 2jz2A9 LEU 49 HB3 -0.01 0.09 -0.02 -0.04 1.64 1.66 2jz2A9 LEU 49 HG 0.01 0.06 -0.32 -0.04 1.64 1.35 2jz2A9 LEU 49 HD13 -0.01 0.03 -0.05 -0.04 0.93 0.86 2jz2A9 LEU 49 HD23 -0.00 0.04 -0.21 -0.04 0.89 0.67 2jz2A9 SER 50 H 0.02 0.06 -0.02 -0.55 8.46 7.98 2jz2A9 SER 50 HA 0.01 0.21 0.50 -0.75 4.49 4.45 2jz2A9 SER 50 HB2 0.03 -0.05 -0.01 -0.04 3.95 3.88 2jz2A9 SER 50 HB3 0.02 0.05 0.10 -0.04 3.93 4.05 2jz2A9 GLU 51 H 0.04 0.07 -0.74 -0.55 8.60 7.43 2jz2A9 GLU 51 HA 0.03 0.11 0.55 -0.75 4.29 4.22 2jz2A9 GLU 51 HB2 0.11 -0.05 0.11 -0.04 2.09 2.22 2jz2A9 GLU 51 HB3 0.02 -0.02 0.07 -0.04 1.99 2.02 2jz2A9 GLU 51 HG2 0.17 -0.02 0.04 -0.04 2.34 2.48 2jz2A9 GLU 51 HG3 0.08 -0.02 0.04 -0.04 2.34 2.40 2jz2A9 LEU 52 H 0.01 0.29 -0.45 -0.55 8.37 7.68 2jz2A9 LEU 52 HA -0.03 0.20 0.94 -0.75 4.35 4.71 2jz2A9 LEU 52 HB2 -0.00 0.08 -0.05 -0.04 1.64 1.63 2jz2A9 LEU 52 HB3 -0.02 -0.02 -0.09 -0.04 1.64 1.47 2jz2A9 LEU 52 HG 0.03 0.08 -0.22 -0.04 1.64 1.48 2jz2A9 LEU 52 HD13 0.04 -0.02 -0.27 -0.04 0.93 0.64 2jz2A9 LEU 52 HD23 -0.11 0.00 -0.30 -0.04 0.89 0.45 2jz2A9 GLU 53 H -0.01 0.48 0.33 -0.55 8.60 8.86 2jz2A9 GLU 53 HA -0.01 0.19 0.71 -0.75 4.29 4.42 2jz2A9 GLU 53 HB2 0.00 0.04 0.06 -0.04 2.09 2.15 2jz2A9 GLU 53 HB3 0.01 0.02 -0.07 -0.04 1.99 1.91 2jz2A9 GLU 53 HG2 0.00 0.08 0.02 -0.04 2.34 2.40 2jz2A9 GLU 53 HG3 0.00 -0.04 -0.32 -0.04 2.34 1.94 2jz2A9 ALA 54 H -0.01 0.15 0.12 -0.55 8.40 8.10 2jz2A9 ALA 54 HA -0.00 0.15 0.77 -0.75 4.34 4.50 2jz2A9 ALA 54 HB3 -0.01 0.00 0.14 -0.04 1.41 1.50 2jz2A9 VAL 55 H 0.00 0.68 0.36 -0.55 8.24 8.73 2jz2A9 VAL 55 HA 0.01 0.08 0.52 -0.75 4.13 3.98 2jz2A9 VAL 55 HB 0.01 -0.02 -0.14 -0.04 2.12 1.93 2jz2A9 VAL 55 HG13 0.01 -0.00 0.00 -0.04 0.97 0.94 2jz2A9 VAL 55 HG23 0.01 0.02 -0.33 -0.04 0.95 0.60 2jz2A9 LYS 56 H 0.01 0.12 0.09 -0.55 8.42 8.09 2jz2A9 LYS 56 HA 0.02 0.22 0.82 -0.75 4.32 4.63 2jz2A9 LYS 56 HB2 0.02 -0.07 0.10 -0.04 1.87 1.88 2jz2A9 LYS 56 HB3 0.03 0.10 -0.04 -0.04 1.79 1.83 2jz2A9 LYS 56 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.38 2jz2A9 LYS 56 HG3 0.02 0.03 -0.02 -0.04 1.46 1.45 2jz2A9 LYS 56 HD2 0.01 -0.01 -0.08 -0.04 1.69 1.57 2jz2A9 LYS 56 HD3 0.02 0.08 -0.62 -0.04 1.68 1.12 2jz2A9 LYS 56 HE2 0.01 -0.12 0.03 -0.04 2.99 2.87 2jz2A9 LYS 56 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2jz2A9 PRO 57 HA 0.02 -0.03 0.41 -0.51 4.44 4.32 2jz2A9 PRO 57 HB2 0.01 0.05 0.01 -0.04 2.28 2.31 2jz2A9 PRO 57 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 2jz2A9 PRO 57 HG2 0.02 0.03 0.08 -0.04 2.03 2.12 2jz2A9 PRO 57 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 2jz2A9 PRO 57 HD2 0.02 0.08 0.20 -0.04 3.68 3.94 2jz2A9 PRO 57 HD3 0.03 0.27 0.25 -0.04 3.65 4.15 2jz2A9 ILE 58 H 0.01 0.03 0.18 -0.55 8.25 7.93 2jz2A9 ILE 58 HA 0.02 0.08 0.40 -0.75 4.18 3.93 2jz2A9 ILE 58 HB 0.01 -0.01 0.02 -0.04 1.89 1.87 2jz2A9 ILE 58 HG12 0.02 0.01 0.05 -0.04 1.49 1.52 2jz2A9 ILE 58 HG13 0.02 0.06 0.10 -0.04 1.21 1.34 2jz2A9 ILE 58 HG23 0.02 0.02 0.06 -0.04 0.93 1.00 2jz2A9 ILE 58 HD13 0.01 -0.03 0.09 -0.04 0.88 0.92 2jz2A9 LEU 59 H 0.03 0.18 0.21 -0.55 8.37 8.23 2jz2A9 LEU 59 HA -0.02 0.16 0.79 -0.75 4.35 4.53 2jz2A9 LEU 59 HB2 -0.08 -0.07 0.03 -0.04 1.64 1.47 2jz2A9 LEU 59 HB3 -0.01 0.10 -0.13 -0.04 1.64 1.56 2jz2A9 LEU 59 HG 0.04 0.13 -0.08 -0.04 1.64 1.69 2jz2A9 LEU 59 HD13 0.18 -0.02 -0.18 -0.04 0.93 0.87 2jz2A9 LEU 59 HD23 0.07 -0.00 -0.08 -0.04 0.89 0.83 2jz2A9 GLU 60 H -0.12 0.19 0.11 -0.55 8.60 8.23 2jz2A9 GLU 60 HA -0.02 0.17 0.87 -0.75 4.29 4.56 2jz2A9 GLU 60 HB2 -0.03 0.01 -0.01 -0.04 2.09 2.01 2jz2A9 GLU 60 HB3 -0.09 0.00 0.15 -0.04 1.99 2.02 2jz2A9 GLU 60 HG2 0.01 0.02 -0.04 -0.04 2.34 2.29 2jz2A9 GLU 60 HG3 -0.00 0.00 -0.03 -0.04 2.34 2.27 2jz2A9 HIS 61 H 0.05 0.28 0.10 -0.55 8.41 8.30 2jz2A9 HIS 61 HA -0.15 0.11 0.60 -0.75 4.63 4.44 2jz2A9 HIS 61 HB2 -0.02 -0.02 0.02 -0.04 3.26 3.20 2jz2A9 HIS 61 HB3 -0.08 0.07 -0.07 -0.04 3.20 3.08 2jz2A9 HIS 61 HD2 -0.17 -0.01 0.07 -0.04 6.97 6.81 2jz2A9 HIS 61 HE1 -0.02 -0.01 -0.06 -0.04 7.75 7.63 2jz2A9 HIS 62 H -0.33 0.13 0.04 -0.55 8.41 7.71 2jz2A9 HIS 62 HA 0.10 0.02 0.59 -0.75 4.63 4.59 2jz2A9 HIS 62 HB2 0.07 0.10 0.01 -0.04 3.26 3.40 2jz2A9 HIS 62 HB3 0.05 -0.02 0.08 -0.04 3.20 3.27 2jz2A9 HIS 62 HD2 0.04 0.07 -0.10 -0.04 6.97 6.94 2jz2A9 HIS 62 HE1 0.03 0.01 0.02 -0.04 7.75 7.76 2jz2A9 HIS 63 H 0.27 0.05 0.19 -0.55 8.41 8.37 2jz2A9 HIS 63 HA 0.11 0.06 0.30 -0.75 4.63 4.34 2jz2A9 HIS 63 HB2 0.09 0.01 0.16 -0.04 3.26 3.48 2jz2A9 HIS 63 HB3 0.11 0.03 0.07 -0.04 3.20 3.37 2jz2A9 HIS 63 HD2 0.06 0.03 0.05 -0.04 6.97 7.07 2jz2A9 HIS 63 HE1 0.05 -0.01 -0.00 -0.04 7.75 7.75 2jz2A9 HIS 64 H -0.59 0.06 0.13 -0.55 8.41 7.46 2jz2A9 HIS 64 HA -0.04 0.03 0.39 -0.75 4.63 4.25 2jz2A9 HIS 64 HB2 -0.28 0.00 0.13 -0.04 3.26 3.07 2jz2A9 HIS 64 HB3 -0.40 -0.03 0.02 -0.04 3.20 2.75 2jz2A9 HIS 64 HD2 -0.03 -0.02 0.05 -0.04 6.97 6.93 2jz2A9 HIS 64 HE1 0.02 -0.02 0.00 -0.04 7.75 7.70 2jz2A9 HIS 65 H -0.43 0.11 0.17 -0.55 8.41 7.72 2jz2A9 HIS 65 HA -0.08 0.12 0.74 -0.75 4.63 4.66 2jz2A9 HIS 65 HB2 -0.12 0.06 0.06 -0.04 3.26 3.22 2jz2A9 HIS 65 HB3 -0.22 -0.01 0.13 -0.04 3.20 3.06 2jz2A9 HIS 65 HD2 -0.10 0.02 -0.15 -0.04 6.97 6.69 2jz2A9 HIS 65 HE1 -0.11 0.00 -0.00 -0.04 7.75 7.60 2jz2A9 HIS 66 H -0.63 0.13 0.06 -0.55 8.41 7.42 2jz2A9 HIS 66 HA -0.14 0.26 0.73 -0.75 4.63 4.73 2jz2A9 HIS 66 HB2 -0.03 0.02 0.04 -0.04 3.26 3.24 2jz2A9 HIS 66 HB3 0.02 0.04 -0.18 -0.04 3.20 3.04 2jz2A9 HIS 66 HD2 -0.05 0.00 0.02 -0.04 6.97 6.90 2jz2A9 HIS 66 HE1 0.01 0.01 0.01 -0.04 7.75 7.74