============================================================================= 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 9.948 -8.062 -0.900 -99.200 -91.000 TYR 17 0.840 -3.399 11.597 -2.286 -99.200 -91.000 TYR 18 0.840 -6.173 9.064 8.450 -99.200 -91.000 PHE 20 1.000 -8.366 8.733 0.034 -99.200 -91.000 PHE 36 1.000 -3.073 6.904 -2.903 -99.200 -91.000 TRP 41 1.040 -8.691 10.221 -8.736 -99.200 -91.000 TRP6 41 1.020 -7.663 9.493 -6.739 -99.200 -91.000 PHE 47 1.000 1.497 9.000 0.055 -99.200 -91.000 HIS 61 0.900 -11.696 -17.525 9.058 -99.200 -91.000 HIS 62 0.900 -18.822 -15.807 9.427 -99.200 -91.000 HIS 63 0.900 -13.082 -9.924 8.803 -99.200 -91.000 HIS 64 0.900 -19.198 -12.308 16.071 -99.200 -91.000 HIS 65 0.900 -16.768 -6.266 10.743 -99.200 -91.000 HIS 66 0.900 -23.549 -5.436 18.006 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz2A17 MET 1 HA -0.24 -0.07 0.20 -0.75 4.52 3.66 2jz2A17 MET 1 HB2 -0.05 -0.02 0.05 -0.04 2.15 2.09 2jz2A17 MET 1 HB3 -0.04 -0.01 0.11 -0.04 2.03 2.05 2jz2A17 MET 1 HG2 -0.14 -0.01 -0.26 -0.04 2.63 2.18 2jz2A17 MET 1 HG3 -0.15 -0.00 -0.06 -0.04 2.56 2.30 2jz2A17 MET 1 HE3 0.09 -0.00 -0.01 -0.04 2.10 2.14 2jz2A17 ILE 2 H -0.36 0.18 0.09 -0.55 8.25 7.61 2jz2A17 ILE 2 HA -0.17 0.18 0.83 -0.75 4.18 4.27 2jz2A17 ILE 2 HB -0.13 -0.05 -0.06 -0.04 1.89 1.61 2jz2A17 ILE 2 HG12 -0.06 0.09 -0.15 -0.04 1.49 1.32 2jz2A17 ILE 2 HG13 -0.09 0.03 -0.43 -0.04 1.21 0.67 2jz2A17 ILE 2 HG23 -0.04 -0.01 -0.17 -0.04 0.93 0.67 2jz2A17 ILE 2 HD13 -0.04 -0.02 -0.14 -0.04 0.88 0.65 2jz2A17 PHE 3 H 0.03 0.21 0.10 -0.55 8.34 8.12 2jz2A17 PHE 3 HA -0.01 0.20 0.88 -0.75 4.62 4.94 2jz2A17 PHE 3 HB2 -0.01 -0.02 -0.04 -0.04 3.15 3.03 2jz2A17 PHE 3 HB3 -0.01 0.10 0.01 -0.04 3.06 3.12 2jz2A17 PHE 3 HD2 -0.00 0.01 -0.07 -0.04 7.28 7.18 2jz2A17 PHE 3 HE2 -0.00 0.00 -0.08 -0.04 7.38 7.26 2jz2A17 PHE 3 HZ -0.00 -0.01 -0.07 -0.04 7.32 7.20 2jz2A17 PRO 4 HA 0.03 0.01 0.31 -0.51 4.44 4.28 2jz2A17 PRO 4 HB2 0.04 0.05 0.03 -0.04 2.28 2.35 2jz2A17 PRO 4 HB3 0.02 0.20 -0.39 -0.04 2.02 1.81 2jz2A17 PRO 4 HG2 0.06 0.08 0.12 -0.04 2.03 2.25 2jz2A17 PRO 4 HG3 0.04 -0.25 0.06 -0.04 2.03 1.83 2jz2A17 PRO 4 HD2 0.19 0.14 0.21 -0.04 3.68 4.18 2jz2A17 PRO 4 HD3 0.12 0.15 0.20 -0.04 3.65 4.08 2jz2A17 GLY 5 H 0.01 0.55 0.32 -0.55 8.43 8.76 2jz2A17 GLY 5 HA2 -0.00 -0.01 0.34 -0.51 4.01 3.83 2jz2A17 GLY 5 HA3 0.01 0.18 0.86 -0.51 4.01 4.56 2jz2A17 ALA 6 H 0.03 0.24 0.11 -0.55 8.40 8.24 2jz2A17 ALA 6 HA 0.02 0.14 0.78 -0.75 4.34 4.53 2jz2A17 ALA 6 HB3 0.04 0.01 0.09 -0.04 1.41 1.52 2jz2A17 THR 7 H 0.01 0.17 0.20 -0.55 8.28 8.11 2jz2A17 THR 7 HA -0.02 0.22 0.89 -0.75 4.39 4.72 2jz2A17 THR 7 HB 0.01 -0.04 0.08 -0.04 4.32 4.32 2jz2A17 THR 7 HG23 0.00 0.01 -0.09 -0.04 1.22 1.11 2jz2A17 VAL 8 H -0.04 0.75 0.41 -0.55 8.24 8.80 2jz2A17 VAL 8 HA -0.02 0.29 1.10 -0.75 4.13 4.75 2jz2A17 VAL 8 HB -0.05 -0.03 -0.08 -0.04 2.12 1.91 2jz2A17 VAL 8 HG13 -0.03 -0.00 -0.38 -0.04 0.97 0.52 2jz2A17 VAL 8 HG23 -0.10 -0.02 -0.18 -0.04 0.95 0.61 2jz2A17 ARG 9 H -0.01 0.59 0.32 -0.55 8.46 8.80 2jz2A17 ARG 9 HA 0.02 0.31 1.09 -0.75 4.34 5.01 2jz2A17 ARG 9 HB2 -0.00 -0.02 -0.09 -0.04 1.90 1.75 2jz2A17 ARG 9 HB3 -0.00 -0.04 0.02 -0.04 1.80 1.73 2jz2A17 ARG 9 HG2 -0.03 -0.00 -0.36 -0.04 1.67 1.24 2jz2A17 ARG 9 HG3 -0.02 0.12 -0.32 -0.04 1.67 1.41 2jz2A17 ARG 9 HD2 -0.10 0.06 -0.09 -0.04 3.22 3.05 2jz2A17 ARG 9 HD3 -0.03 -0.02 -0.11 -0.04 3.22 3.01 2jz2A17 VAL 10 H 0.06 0.72 0.22 -0.55 8.24 8.69 2jz2A17 VAL 10 HA -0.05 0.19 0.69 -0.75 4.13 4.20 2jz2A17 VAL 10 HB 0.14 0.08 0.24 -0.04 2.12 2.54 2jz2A17 VAL 10 HG13 0.08 -0.05 -0.14 -0.04 0.97 0.82 2jz2A17 VAL 10 HG23 -0.17 0.02 -0.04 -0.04 0.95 0.71 2jz2A17 THR 11 H 0.05 0.55 0.34 -0.55 8.28 8.68 2jz2A17 THR 11 HA 0.18 0.11 0.49 -0.75 4.39 4.42 2jz2A17 THR 11 HB 0.07 0.06 -0.09 -0.04 4.32 4.32 2jz2A17 THR 11 HG23 0.09 -0.01 0.03 -0.04 1.22 1.29 2jz2A17 ASN 12 H 0.14 0.17 -0.12 -0.55 8.53 8.18 2jz2A17 ASN 12 HA 0.07 0.08 0.57 -0.75 4.76 4.73 2jz2A17 ASN 12 HB2 0.13 0.08 0.15 -0.04 2.88 3.20 2jz2A17 ASN 12 HB3 0.19 -0.03 0.14 -0.04 2.79 3.05 2jz2A17 ASN 12 HD21 0.15 0.01 0.02 -0.04 7.03 7.16 2jz2A17 ASN 12 HD22 0.09 0.05 -0.02 -0.04 7.74 7.81 2jz2A17 VAL 13 H -0.06 0.21 0.25 -0.55 8.24 8.09 2jz2A17 VAL 13 HA -1.25 0.15 0.29 -0.75 4.13 2.57 2jz2A17 VAL 13 HB -0.22 -0.03 0.04 -0.04 2.12 1.87 2jz2A17 VAL 13 HG13 -0.62 0.01 0.08 -0.04 0.97 0.40 2jz2A17 VAL 13 HG23 -0.13 0.02 0.10 -0.04 0.95 0.90 2jz2A17 ASP 14 H -0.04 -0.09 -0.49 -0.55 8.40 7.23 2jz2A17 ASP 14 HA -0.05 0.24 0.79 -0.75 4.63 4.85 2jz2A17 ASP 14 HB2 -0.02 0.01 -0.00 -0.04 2.71 2.66 2jz2A17 ASP 14 HB3 0.02 -0.07 0.01 -0.04 2.70 2.62 2jz2A17 ASP 15 H 0.09 0.09 -0.25 -0.55 8.40 7.79 2jz2A17 ASP 15 HA 0.12 0.07 0.21 -0.75 4.63 4.28 2jz2A17 ASP 15 HB2 0.23 -0.04 0.06 -0.04 2.71 2.92 2jz2A17 ASP 15 HB3 0.30 0.12 -0.04 -0.04 2.70 3.03 2jz2A17 THR 16 H 0.12 0.11 0.15 -0.55 8.28 8.11 2jz2A17 THR 16 HA -0.01 0.17 0.44 -0.75 4.39 4.24 2jz2A17 THR 16 HB -0.19 -0.04 0.08 -0.04 4.32 4.13 2jz2A17 THR 16 HG23 -0.32 0.02 -0.01 -0.04 1.22 0.87 2jz2A17 TYR 17 H 0.32 -0.01 -0.24 -0.55 8.29 7.81 2jz2A17 TYR 17 HA 0.06 0.26 0.65 -0.75 4.56 4.77 2jz2A17 TYR 17 HB2 0.36 -0.05 0.02 -0.04 3.06 3.35 2jz2A17 TYR 17 HB3 -0.21 0.01 0.11 -0.04 2.98 2.85 2jz2A17 TYR 17 HD2 -0.42 -0.01 -0.05 -0.04 7.15 6.63 2jz2A17 TYR 17 HE2 0.00 0.00 -0.07 -0.04 6.85 6.75 2jz2A17 TYR 18 H 0.34 0.30 -0.73 -0.55 8.29 7.65 2jz2A17 TYR 18 HA 0.14 0.02 0.30 -0.75 4.56 4.27 2jz2A17 TYR 18 HB2 0.09 0.09 0.02 -0.04 3.06 3.22 2jz2A17 TYR 18 HB3 0.07 0.01 -0.02 -0.04 2.98 3.00 2jz2A17 TYR 18 HD2 0.03 0.02 -0.27 -0.04 7.15 6.88 2jz2A17 TYR 18 HE2 0.00 -0.00 -0.09 -0.04 6.85 6.72 2jz2A17 ARG 19 H -0.18 0.66 0.29 -0.55 8.46 8.68 2jz2A17 ARG 19 HA -0.30 0.02 0.28 -0.75 4.34 3.58 2jz2A17 ARG 19 HB2 -0.44 -0.05 0.13 -0.04 1.90 1.50 2jz2A17 ARG 19 HB3 -1.34 -0.03 -0.06 -0.04 1.80 0.34 2jz2A17 ARG 19 HG2 -0.70 0.10 -0.53 -0.04 1.67 0.50 2jz2A17 ARG 19 HG3 -0.52 0.00 -0.07 -0.04 1.67 1.04 2jz2A17 ARG 19 HD2 -0.27 -0.04 -0.03 -0.04 3.22 2.84 2jz2A17 ARG 19 HD3 -0.38 -0.03 -0.08 -0.04 3.22 2.69 2jz2A17 PHE 20 H 0.18 0.32 -0.62 -0.55 8.34 7.66 2jz2A17 PHE 20 HA 0.05 0.14 0.85 -0.75 4.62 4.90 2jz2A17 PHE 20 HB2 0.12 0.16 0.05 -0.04 3.15 3.44 2jz2A17 PHE 20 HB3 0.25 -0.06 -0.04 -0.04 3.06 3.17 2jz2A17 PHE 20 HD2 0.09 -0.02 -0.20 -0.04 7.28 7.10 2jz2A17 PHE 20 HE2 -0.06 0.02 -0.01 -0.04 7.38 7.29 2jz2A17 PHE 20 HZ -0.13 -0.03 -0.02 -0.04 7.32 7.09 2jz2A17 GLU 21 H 0.33 0.19 0.17 -0.55 8.60 8.75 2jz2A17 GLU 21 HA 0.11 0.26 1.15 -0.75 4.29 5.06 2jz2A17 GLU 21 HB2 0.09 -0.02 0.12 -0.04 2.09 2.24 2jz2A17 GLU 21 HB3 0.05 0.02 -0.02 -0.04 1.99 2.00 2jz2A17 GLU 21 HG2 0.02 -0.02 -0.16 -0.04 2.34 2.14 2jz2A17 GLU 21 HG3 0.02 0.03 -0.42 -0.04 2.34 1.93 2jz2A17 GLY 22 H -0.03 0.73 0.36 -0.55 8.43 8.95 2jz2A17 GLY 22 HA2 -0.03 0.17 0.91 -0.51 4.01 4.54 2jz2A17 GLY 22 HA3 -0.35 -0.01 0.16 -0.51 4.01 3.29 2jz2A17 LEU 23 H -0.18 0.66 0.33 -0.55 8.37 8.63 2jz2A17 LEU 23 HA -0.07 0.24 1.00 -0.75 4.35 4.78 2jz2A17 LEU 23 HB2 -0.05 0.01 -0.03 -0.04 1.64 1.53 2jz2A17 LEU 23 HB3 -0.07 -0.05 0.07 -0.04 1.64 1.55 2jz2A17 LEU 23 HG -0.03 0.02 -0.20 -0.04 1.64 1.39 2jz2A17 LEU 23 HD13 -0.02 0.09 -0.34 -0.04 0.93 0.62 2jz2A17 LEU 23 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.75 2jz2A17 VAL 24 H -0.05 0.72 0.26 -0.55 8.24 8.62 2jz2A17 VAL 24 HA -0.07 0.15 0.60 -0.75 4.13 4.05 2jz2A17 VAL 24 HB -0.01 -0.09 0.22 -0.04 2.12 2.20 2jz2A17 VAL 24 HG13 -0.02 -0.02 -0.36 -0.04 0.97 0.53 2jz2A17 VAL 24 HG23 -0.04 0.05 -0.11 -0.04 0.95 0.81 2jz2A17 GLN 25 H -0.06 0.82 0.47 -0.55 8.47 9.16 2jz2A17 GLN 25 HA -0.03 0.10 0.55 -0.75 4.36 4.23 2jz2A17 GLN 25 HB2 -0.04 -0.00 0.14 -0.04 2.15 2.20 2jz2A17 GLN 25 HB3 -0.03 -0.01 0.01 -0.04 2.02 1.95 2jz2A17 GLN 25 HG2 -0.08 0.08 0.04 -0.04 2.40 2.39 2jz2A17 GLN 25 HG3 -0.07 -0.05 -0.05 -0.04 2.39 2.19 2jz2A17 GLN 25 HE21 -0.06 0.01 -0.24 -0.04 6.97 6.64 2jz2A17 GLN 25 HE22 -0.04 0.01 -0.06 -0.04 7.69 7.56 2jz2A17 ARG 26 H -0.02 0.17 0.09 -0.55 8.46 8.15 2jz2A17 ARG 26 HA 0.01 0.12 0.53 -0.75 4.34 4.24 2jz2A17 ARG 26 HB2 0.00 0.05 -0.01 -0.04 1.90 1.90 2jz2A17 ARG 26 HB3 -0.00 0.23 -0.12 -0.04 1.80 1.86 2jz2A17 ARG 26 HG2 -0.02 -0.11 -0.16 -0.04 1.67 1.34 2jz2A17 ARG 26 HG3 -0.01 -0.07 -0.18 -0.04 1.67 1.37 2jz2A17 ARG 26 HD2 -0.01 0.03 -0.11 -0.04 3.22 3.10 2jz2A17 ARG 26 HD3 -0.01 0.07 -0.12 -0.04 3.22 3.11 2jz2A17 VAL 27 H 0.01 0.25 0.14 -0.55 8.24 8.09 2jz2A17 VAL 27 HA -0.01 0.16 1.04 -0.75 4.13 4.57 2jz2A17 VAL 27 HB -0.02 0.01 0.11 -0.04 2.12 2.19 2jz2A17 VAL 27 HG13 -0.04 -0.01 -0.22 -0.04 0.97 0.66 2jz2A17 VAL 27 HG23 -0.03 0.02 -0.31 -0.04 0.95 0.58 2jz2A17 SER 28 H -0.00 0.63 0.02 -0.55 8.46 8.55 2jz2A17 SER 28 HA -0.00 0.23 0.94 -0.75 4.49 4.90 2jz2A17 SER 28 HB2 -0.00 0.01 -0.07 -0.04 3.95 3.85 2jz2A17 SER 28 HB3 -0.00 -0.07 0.14 -0.04 3.93 3.96 2jz2A17 ASP 29 H -0.01 0.31 -0.34 -0.55 8.40 7.81 2jz2A17 ASP 29 HA -0.02 0.08 0.36 -0.75 4.63 4.30 2jz2A17 ASP 29 HB2 -0.00 0.01 -0.12 -0.04 2.71 2.56 2jz2A17 ASP 29 HB3 -0.00 0.05 0.10 -0.04 2.70 2.80 2jz2A17 GLY 30 H -0.00 0.57 0.57 -0.55 8.43 9.02 2jz2A17 GLY 30 HA2 -0.01 0.21 0.87 -0.51 4.01 4.58 2jz2A17 GLY 30 HA3 -0.00 -0.00 0.35 -0.51 4.01 3.85 2jz2A17 LYS 31 H 0.00 0.30 -0.09 -0.55 8.42 8.08 2jz2A17 LYS 31 HA 0.03 0.06 0.99 -0.75 4.32 4.64 2jz2A17 LYS 31 HB2 0.01 0.00 0.08 -0.04 1.87 1.92 2jz2A17 LYS 31 HB3 0.02 0.13 0.14 -0.04 1.79 2.04 2jz2A17 LYS 31 HG2 0.03 -0.00 -0.03 -0.04 1.46 1.42 2jz2A17 LYS 31 HG3 0.02 -0.07 -0.28 -0.04 1.46 1.09 2jz2A17 LYS 31 HD2 0.00 0.02 -0.07 -0.04 1.69 1.61 2jz2A17 LYS 31 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.57 2jz2A17 LYS 31 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2jz2A17 LYS 31 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 2jz2A17 ALA 32 H 0.05 0.79 0.24 -0.55 8.40 8.94 2jz2A17 ALA 32 HA 0.01 0.13 0.87 -0.75 4.34 4.59 2jz2A17 ALA 32 HB3 0.00 0.03 -0.24 -0.04 1.41 1.16 2jz2A17 ALA 33 H -0.01 0.67 0.29 -0.55 8.40 8.81 2jz2A17 ALA 33 HA 0.02 0.09 0.84 -0.75 4.34 4.54 2jz2A17 ALA 33 HB3 -0.02 -0.01 0.02 -0.04 1.41 1.36 2jz2A17 VAL 34 H 0.04 0.73 0.21 -0.55 8.24 8.67 2jz2A17 VAL 34 HA -0.20 0.16 0.68 -0.75 4.13 4.02 2jz2A17 VAL 34 HB -0.26 0.07 0.09 -0.04 2.12 1.98 2jz2A17 VAL 34 HG13 -0.74 -0.00 -0.35 -0.04 0.97 -0.16 2jz2A17 VAL 34 HG23 -0.08 -0.00 -0.22 -0.04 0.95 0.61 2jz2A17 LEU 35 H -0.24 0.80 0.33 -0.55 8.37 8.72 2jz2A17 LEU 35 HA -0.22 0.19 1.01 -0.75 4.35 4.57 2jz2A17 LEU 35 HB2 -0.12 -0.03 0.08 -0.04 1.64 1.52 2jz2A17 LEU 35 HB3 -0.13 -0.02 0.22 -0.04 1.64 1.66 2jz2A17 LEU 35 HG -0.12 0.09 -0.25 -0.04 1.64 1.31 2jz2A17 LEU 35 HD13 -0.13 0.01 -0.18 -0.04 0.93 0.59 2jz2A17 LEU 35 HD23 -0.07 -0.00 -0.06 -0.04 0.89 0.71 2jz2A17 PHE 36 H -0.15 0.86 0.40 -0.55 8.34 8.89 2jz2A17 PHE 36 HA -0.01 0.16 0.82 -0.75 4.62 4.84 2jz2A17 PHE 36 HB2 -0.34 -0.04 0.09 -0.04 3.15 2.81 2jz2A17 PHE 36 HB3 0.17 0.02 -0.04 -0.04 3.06 3.17 2jz2A17 PHE 36 HD2 -0.07 0.08 -0.13 -0.04 7.28 7.12 2jz2A17 PHE 36 HE2 -0.08 0.01 -0.17 -0.04 7.38 7.10 2jz2A17 PHE 36 HZ -0.26 -0.03 -0.11 -0.04 7.32 6.88 2jz2A17 GLU 37 H 0.23 0.30 0.16 -0.55 8.60 8.74 2jz2A17 GLU 37 HA 0.01 0.23 0.96 -0.75 4.29 4.73 2jz2A17 GLU 37 HB2 0.00 -0.01 -0.24 -0.04 2.09 1.80 2jz2A17 GLU 37 HB3 0.06 -0.00 0.13 -0.04 1.99 2.14 2jz2A17 GLU 37 HG2 -0.00 0.07 -0.01 -0.04 2.34 2.36 2jz2A17 GLU 37 HG3 0.00 -0.02 -0.06 -0.04 2.34 2.22 2jz2A17 ASN 38 H 0.26 0.91 0.06 -0.55 8.53 9.20 2jz2A17 ASN 38 HA 0.22 0.20 0.95 -0.75 4.76 5.37 2jz2A17 ASN 38 HB2 0.51 0.02 -0.11 -0.04 2.88 3.26 2jz2A17 ASN 38 HB3 0.61 -0.06 0.16 -0.04 2.79 3.46 2jz2A17 ASN 38 HD21 0.17 -0.12 0.12 -0.04 7.03 7.16 2jz2A17 ASN 38 HD22 0.08 0.03 -0.00 -0.04 7.74 7.80 2jz2A17 GLY 39 H 0.12 0.22 -0.08 -0.55 8.43 8.15 2jz2A17 GLY 39 HA2 0.08 0.05 0.36 -0.51 4.01 4.00 2jz2A17 GLY 39 HA3 0.10 0.03 0.36 -0.51 4.01 3.98 2jz2A17 ASN 40 H 0.14 0.25 0.45 -0.55 8.53 8.82 2jz2A17 ASN 40 HA 0.08 0.18 0.79 -0.75 4.76 5.05 2jz2A17 ASN 40 HB2 0.07 -0.02 0.07 -0.04 2.88 2.96 2jz2A17 ASN 40 HB3 0.12 0.01 0.11 -0.04 2.79 2.99 2jz2A17 ASN 40 HD21 0.08 -0.01 -0.01 -0.04 7.03 7.06 2jz2A17 ASN 40 HD22 0.07 -0.01 0.00 -0.04 7.74 7.75 2jz2A17 TRP 41 H 0.30 0.42 0.10 -0.55 7.97 8.24 2jz2A17 TRP 41 HA 0.03 0.14 0.63 -0.75 4.62 4.66 2jz2A17 TRP 41 HB2 0.03 -0.01 0.08 -0.04 3.23 3.28 2jz2A17 TRP 41 HB3 0.04 0.04 0.14 -0.04 3.23 3.41 2jz2A17 TRP 41 HD1 0.02 0.00 0.03 -0.04 7.22 7.23 2jz2A17 TRP 41 HE1 0.02 -0.01 -0.03 -0.04 10.20 10.14 2jz2A17 TRP 41 HE3 0.06 -0.07 -0.23 -0.04 7.59 7.31 2jz2A17 TRP 41 HZ2 0.05 -0.01 -0.11 -0.04 7.44 7.34 2jz2A17 TRP 41 HZ3 -0.08 -0.02 -0.18 -0.04 7.13 6.81 2jz2A17 TRP 41 HH2 -0.20 -0.00 -0.12 -0.04 7.19 6.83 2jz2A17 ASP 42 H -0.70 0.27 0.22 -0.55 8.40 7.65 2jz2A17 ASP 42 HA -0.60 0.24 0.56 -0.75 4.63 4.08 2jz2A17 ASP 42 HB2 -0.23 0.03 0.10 -0.04 2.71 2.56 2jz2A17 ASP 42 HB3 -0.16 0.05 -0.16 -0.04 2.70 2.40 2jz2A17 LYS 43 H -0.46 0.54 0.23 -0.55 8.42 8.18 2jz2A17 LYS 43 HA -0.30 0.08 0.68 -0.75 4.32 4.03 2jz2A17 LYS 43 HB2 -0.84 0.11 -0.29 -0.04 1.87 0.80 2jz2A17 LYS 43 HB3 -0.45 -0.05 -0.04 -0.04 1.79 1.21 2jz2A17 LYS 43 HG2 0.22 -0.02 -0.10 -0.04 1.46 1.52 2jz2A17 LYS 43 HG3 0.00 0.01 -0.36 -0.04 1.46 1.07 2jz2A17 LYS 43 HD2 -0.06 -0.05 0.12 -0.04 1.69 1.67 2jz2A17 LYS 43 HD3 0.07 0.03 0.05 -0.04 1.68 1.79 2jz2A17 LYS 43 HE2 0.06 0.07 -0.03 -0.04 2.99 3.04 2jz2A17 LYS 43 HE3 0.08 -0.01 0.02 -0.04 2.99 3.04 2jz2A17 LEU 44 H -0.10 0.19 0.13 -0.55 8.37 8.04 2jz2A17 LEU 44 HA -0.10 0.26 0.99 -0.75 4.35 4.75 2jz2A17 LEU 44 HB2 -0.08 0.01 0.03 -0.04 1.64 1.55 2jz2A17 LEU 44 HB3 -0.06 0.00 0.17 -0.04 1.64 1.71 2jz2A17 LEU 44 HG -0.04 -0.04 -0.32 -0.04 1.64 1.20 2jz2A17 LEU 44 HD13 -0.08 0.02 -0.31 -0.04 0.93 0.52 2jz2A17 LEU 44 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.75 2jz2A17 VAL 45 H -0.02 0.83 0.26 -0.55 8.24 8.76 2jz2A17 VAL 45 HA -0.03 0.14 0.96 -0.75 4.13 4.45 2jz2A17 VAL 45 HB 0.36 0.00 0.06 -0.04 2.12 2.50 2jz2A17 VAL 45 HG13 -0.29 0.04 -0.05 -0.04 0.97 0.62 2jz2A17 VAL 45 HG23 -0.09 0.00 -0.24 -0.04 0.95 0.58 2jz2A17 THR 46 H -0.07 0.15 0.14 -0.55 8.28 7.95 2jz2A17 THR 46 HA 0.03 0.08 0.85 -0.75 4.39 4.59 2jz2A17 THR 46 HB -0.07 -0.01 0.07 -0.04 4.32 4.28 2jz2A17 THR 46 HG23 -0.00 0.02 -0.11 -0.04 1.22 1.08 2jz2A17 PHE 47 H 0.16 0.89 0.49 -0.55 8.34 9.33 2jz2A17 PHE 47 HA 0.04 0.13 0.71 -0.75 4.62 4.74 2jz2A17 PHE 47 HB2 0.02 0.07 0.01 -0.04 3.15 3.20 2jz2A17 PHE 47 HB3 0.05 -0.14 0.17 -0.04 3.06 3.10 2jz2A17 PHE 47 HD2 0.06 0.01 -0.10 -0.04 7.28 7.21 2jz2A17 PHE 47 HE2 0.25 -0.05 -0.06 -0.04 7.38 7.48 2jz2A17 PHE 47 HZ 0.28 -0.05 -0.06 -0.04 7.32 7.45 2jz2A17 ARG 48 H 0.26 0.09 0.16 -0.55 8.46 8.42 2jz2A17 ARG 48 HA 0.07 0.23 1.01 -0.75 4.34 4.89 2jz2A17 ARG 48 HB2 0.10 -0.06 0.10 -0.04 1.90 2.01 2jz2A17 ARG 48 HB3 0.06 -0.08 0.27 -0.04 1.80 2.01 2jz2A17 ARG 48 HG2 0.04 0.09 0.04 -0.04 1.67 1.81 2jz2A17 ARG 48 HG3 0.07 -0.02 -0.01 -0.04 1.67 1.67 2jz2A17 ARG 48 HD2 0.06 -0.01 0.01 -0.04 3.22 3.24 2jz2A17 ARG 48 HD3 0.04 0.01 0.05 -0.04 3.22 3.28 2jz2A17 LEU 49 H 0.03 0.37 0.27 -0.55 8.37 8.50 2jz2A17 LEU 49 HA 0.01 0.16 0.60 -0.75 4.35 4.37 2jz2A17 LEU 49 HB2 0.00 0.01 0.10 -0.04 1.64 1.71 2jz2A17 LEU 49 HB3 -0.01 0.07 -0.02 -0.04 1.64 1.63 2jz2A17 LEU 49 HG 0.00 0.13 -0.48 -0.04 1.64 1.25 2jz2A17 LEU 49 HD13 -0.04 0.03 -0.08 -0.04 0.93 0.80 2jz2A17 LEU 49 HD23 -0.02 0.00 -0.37 -0.04 0.89 0.46 2jz2A17 SER 50 H 0.03 0.05 0.10 -0.55 8.46 8.09 2jz2A17 SER 50 HA 0.02 0.22 0.48 -0.75 4.49 4.46 2jz2A17 SER 50 HB2 0.04 -0.06 0.04 -0.04 3.95 3.93 2jz2A17 SER 50 HB3 0.03 0.06 0.10 -0.04 3.93 4.08 2jz2A17 GLU 51 H 0.07 -0.02 -0.78 -0.55 8.60 7.32 2jz2A17 GLU 51 HA 0.09 0.08 0.51 -0.75 4.29 4.21 2jz2A17 GLU 51 HB2 0.16 0.20 -0.01 -0.04 2.09 2.40 2jz2A17 GLU 51 HB3 0.19 -0.02 0.07 -0.04 1.99 2.18 2jz2A17 GLU 51 HG2 0.14 -0.08 -0.01 -0.04 2.34 2.35 2jz2A17 GLU 51 HG3 0.30 -0.10 0.10 -0.04 2.34 2.60 2jz2A17 LEU 52 H 0.02 0.29 -0.51 -0.55 8.37 7.62 2jz2A17 LEU 52 HA -0.03 0.21 0.82 -0.75 4.35 4.60 2jz2A17 LEU 52 HB2 -0.02 0.08 -0.06 -0.04 1.64 1.60 2jz2A17 LEU 52 HB3 -0.05 -0.02 -0.10 -0.04 1.64 1.43 2jz2A17 LEU 52 HG -0.04 -0.05 -0.23 -0.04 1.64 1.28 2jz2A17 LEU 52 HD13 -0.04 -0.01 -0.20 -0.04 0.93 0.64 2jz2A17 LEU 52 HD23 -0.27 0.00 -0.35 -0.04 0.89 0.24 2jz2A17 GLU 53 H -0.01 0.51 0.34 -0.55 8.60 8.89 2jz2A17 GLU 53 HA 0.00 0.20 0.74 -0.75 4.29 4.48 2jz2A17 GLU 53 HB2 0.01 0.05 0.07 -0.04 2.09 2.17 2jz2A17 GLU 53 HB3 0.02 0.02 -0.01 -0.04 1.99 1.97 2jz2A17 GLU 53 HG2 0.01 0.11 0.08 -0.04 2.34 2.50 2jz2A17 GLU 53 HG3 0.00 -0.04 -0.23 -0.04 2.34 2.03 2jz2A17 ALA 54 H -0.00 0.16 0.11 -0.55 8.40 8.12 2jz2A17 ALA 54 HA -0.00 0.13 0.72 -0.75 4.34 4.43 2jz2A17 ALA 54 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 2jz2A17 VAL 55 H 0.00 0.54 0.35 -0.55 8.24 8.59 2jz2A17 VAL 55 HA 0.01 0.09 0.63 -0.75 4.13 4.10 2jz2A17 VAL 55 HB 0.01 -0.01 -0.11 -0.04 2.12 1.97 2jz2A17 VAL 55 HG13 0.02 -0.01 0.01 -0.04 0.97 0.94 2jz2A17 VAL 55 HG23 0.00 0.05 -0.25 -0.04 0.95 0.71 2jz2A17 LYS 56 H 0.02 0.11 0.11 -0.55 8.42 8.10 2jz2A17 LYS 56 HA 0.02 0.22 0.70 -0.75 4.32 4.50 2jz2A17 LYS 56 HB2 0.03 -0.07 0.11 -0.04 1.87 1.90 2jz2A17 LYS 56 HB3 0.03 0.09 -0.04 -0.04 1.79 1.83 2jz2A17 LYS 56 HG2 0.02 -0.03 -0.01 -0.04 1.46 1.39 2jz2A17 LYS 56 HG3 0.01 0.04 -0.04 -0.04 1.46 1.43 2jz2A17 LYS 56 HD2 0.01 0.07 -0.44 -0.04 1.69 1.29 2jz2A17 LYS 56 HD3 0.01 -0.07 0.02 -0.04 1.68 1.60 2jz2A17 LYS 56 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.90 2jz2A17 LYS 56 HE3 0.01 0.10 0.01 -0.04 2.99 3.06 2jz2A17 PRO 57 HA 0.03 -0.03 0.44 -0.51 4.44 4.36 2jz2A17 PRO 57 HB2 0.02 0.10 -0.01 -0.04 2.28 2.34 2jz2A17 PRO 57 HB3 0.02 0.01 0.12 -0.04 2.02 2.13 2jz2A17 PRO 57 HG2 0.02 0.00 0.09 -0.04 2.03 2.11 2jz2A17 PRO 57 HG3 0.02 0.04 0.10 -0.04 2.03 2.14 2jz2A17 PRO 57 HD2 0.02 0.07 0.27 -0.04 3.68 3.99 2jz2A17 PRO 57 HD3 0.02 0.20 0.20 -0.04 3.65 4.03 2jz2A17 ILE 58 H 0.03 0.04 0.20 -0.55 8.25 7.98 2jz2A17 ILE 58 HA 0.06 0.07 0.44 -0.75 4.18 4.00 2jz2A17 ILE 58 HB 0.04 -0.02 0.02 -0.04 1.89 1.88 2jz2A17 ILE 58 HG12 0.06 0.06 0.09 -0.04 1.49 1.66 2jz2A17 ILE 58 HG13 0.04 -0.06 0.17 -0.04 1.21 1.32 2jz2A17 ILE 58 HG23 0.06 0.03 0.09 -0.04 0.93 1.07 2jz2A17 ILE 58 HD13 0.04 -0.00 0.03 -0.04 0.88 0.91 2jz2A17 LEU 59 H 0.03 0.19 0.25 -0.55 8.37 8.29 2jz2A17 LEU 59 HA 0.03 0.20 0.86 -0.75 4.35 4.70 2jz2A17 LEU 59 HB2 0.03 0.14 -0.14 -0.04 1.64 1.64 2jz2A17 LEU 59 HB3 0.07 -0.04 -0.03 -0.04 1.64 1.60 2jz2A17 LEU 59 HG 0.17 -0.08 -0.02 -0.04 1.64 1.67 2jz2A17 LEU 59 HD13 0.04 0.02 0.05 -0.04 0.93 1.00 2jz2A17 LEU 59 HD23 0.05 0.01 -0.05 -0.04 0.89 0.86 2jz2A17 GLU 60 H 0.03 0.17 0.07 -0.55 8.60 8.33 2jz2A17 GLU 60 HA -0.03 0.14 0.44 -0.75 4.29 4.09 2jz2A17 GLU 60 HB2 -0.08 -0.00 0.22 -0.04 2.09 2.19 2jz2A17 GLU 60 HB3 -0.07 0.02 0.15 -0.04 1.99 2.04 2jz2A17 GLU 60 HG2 -0.01 0.04 -0.02 -0.04 2.34 2.30 2jz2A17 GLU 60 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.33 2jz2A17 HIS 61 H -0.02 0.80 0.19 -0.55 8.41 8.84 2jz2A17 HIS 61 HA -0.18 0.16 0.69 -0.75 4.63 4.54 2jz2A17 HIS 61 HB2 -0.25 0.03 -0.01 -0.04 3.26 2.99 2jz2A17 HIS 61 HB3 -0.27 -0.11 0.07 -0.04 3.20 2.84 2jz2A17 HIS 61 HD2 -0.07 -0.13 -0.39 -0.04 6.97 6.33 2jz2A17 HIS 61 HE1 -0.06 -0.00 -0.00 -0.04 7.75 7.64 2jz2A17 HIS 62 H -0.46 0.19 0.13 -0.55 8.41 7.72 2jz2A17 HIS 62 HA -0.01 0.20 0.76 -0.75 4.63 4.83 2jz2A17 HIS 62 HB2 0.03 0.01 0.17 -0.04 3.26 3.43 2jz2A17 HIS 62 HB3 -0.00 -0.01 0.04 -0.04 3.20 3.18 2jz2A17 HIS 62 HD2 0.01 0.27 -0.14 -0.04 6.97 7.06 2jz2A17 HIS 62 HE1 0.00 -0.01 0.02 -0.04 7.75 7.72 2jz2A17 HIS 63 H -0.18 -0.06 -0.34 -0.55 8.41 7.28 2jz2A17 HIS 63 HA -0.00 0.02 0.23 -0.75 4.63 4.13 2jz2A17 HIS 63 HB2 0.12 0.19 -0.22 -0.04 3.26 3.31 2jz2A17 HIS 63 HB3 -0.18 -0.20 0.12 -0.04 3.20 2.89 2jz2A17 HIS 63 HD2 -0.04 -0.01 -0.01 -0.04 6.97 6.88 2jz2A17 HIS 63 HE1 0.08 0.01 0.00 -0.04 7.75 7.79 2jz2A17 HIS 64 H 0.02 0.12 -0.00 -0.55 8.41 8.01 2jz2A17 HIS 64 HA 0.13 0.14 0.47 -0.75 4.63 4.62 2jz2A17 HIS 64 HB2 0.06 0.03 -0.19 -0.04 3.26 3.11 2jz2A17 HIS 64 HB3 0.01 -0.04 0.15 -0.04 3.20 3.27 2jz2A17 HIS 64 HD2 0.07 0.00 -0.27 -0.04 6.97 6.72 2jz2A17 HIS 64 HE1 0.06 -0.02 -0.00 -0.04 7.75 7.74 2jz2A17 HIS 65 H 0.14 0.21 0.09 -0.55 8.41 8.30 2jz2A17 HIS 65 HA 0.11 0.13 0.79 -0.75 4.63 4.91 2jz2A17 HIS 65 HB2 0.04 0.04 0.07 -0.04 3.26 3.37 2jz2A17 HIS 65 HB3 0.03 0.03 0.05 -0.04 3.20 3.27 2jz2A17 HIS 65 HD2 -0.00 -0.00 0.02 -0.04 6.97 6.95 2jz2A17 HIS 65 HE1 -0.07 0.02 -0.05 -0.04 7.75 7.61 2jz2A17 HIS 66 H 0.23 0.11 0.08 -0.55 8.41 8.29 2jz2A17 HIS 66 HA 0.07 0.14 0.17 -0.75 4.63 4.26 2jz2A17 HIS 66 HB2 0.12 0.16 -0.10 -0.04 3.26 3.39 2jz2A17 HIS 66 HB3 0.08 -0.00 -0.02 -0.04 3.20 3.22 2jz2A17 HIS 66 HD2 0.04 -0.01 0.03 -0.04 6.97 6.98 2jz2A17 HIS 66 HE1 0.03 -0.01 0.01 -0.04 7.75 7.74