============================================================================= 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 9.394 -7.983 -0.024 -99.200 -91.000 TYR 17 0.840 -4.228 10.493 -1.694 -99.200 -91.000 TYR 18 0.840 -4.563 8.895 9.404 -99.200 -91.000 PHE 20 1.000 -9.355 7.546 2.066 -99.200 -91.000 PHE 36 1.000 -3.433 6.376 -2.625 -99.200 -91.000 TRP 41 1.040 -8.207 10.565 -9.247 -99.200 -91.000 TRP6 41 1.020 -7.452 9.513 -7.276 -99.200 -91.000 PHE 47 1.000 1.605 8.652 -0.197 -99.200 -91.000 HIS 61 0.900 -16.648 -14.686 7.807 -99.200 -91.000 HIS 62 0.900 -13.126 -13.871 12.168 -99.200 -91.000 HIS 63 0.900 -14.872 -21.349 13.648 -99.200 -91.000 HIS 64 0.900 -20.620 -17.722 17.025 -99.200 -91.000 HIS 65 0.900 -13.436 -16.512 17.799 -99.200 -91.000 HIS 66 0.900 -18.694 -20.772 21.420 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz2A14 MET 1 HA -0.22 -0.11 0.20 -0.75 4.52 3.65 2jz2A14 MET 1 HB2 -0.50 0.02 -0.10 -0.04 2.15 1.53 2jz2A14 MET 1 HB3 -0.11 -0.02 0.02 -0.04 2.03 1.88 2jz2A14 MET 1 HG2 -0.13 -0.01 0.03 -0.04 2.63 2.48 2jz2A14 MET 1 HG3 0.14 -0.01 -0.03 -0.04 2.56 2.62 2jz2A14 MET 1 HE3 0.08 -0.00 0.01 -0.04 2.10 2.15 2jz2A14 ILE 2 H -0.30 0.10 0.07 -0.55 8.25 7.56 2jz2A14 ILE 2 HA -0.25 0.19 0.88 -0.75 4.18 4.25 2jz2A14 ILE 2 HB -0.12 -0.04 -0.01 -0.04 1.89 1.68 2jz2A14 ILE 2 HG12 -0.08 0.03 -0.14 -0.04 1.49 1.26 2jz2A14 ILE 2 HG13 -0.11 0.01 -0.13 -0.04 1.21 0.94 2jz2A14 ILE 2 HG23 -0.04 0.00 -0.15 -0.04 0.93 0.70 2jz2A14 ILE 2 HD13 -0.03 -0.01 -0.14 -0.04 0.88 0.66 2jz2A14 PHE 3 H -0.03 0.18 0.10 -0.55 8.34 8.04 2jz2A14 PHE 3 HA -0.00 0.20 0.84 -0.75 4.62 4.91 2jz2A14 PHE 3 HB2 -0.00 -0.01 -0.10 -0.04 3.15 2.99 2jz2A14 PHE 3 HB3 -0.00 0.08 0.00 -0.04 3.06 3.10 2jz2A14 PHE 3 HD2 -0.00 0.01 -0.08 -0.04 7.28 7.17 2jz2A14 PHE 3 HE2 0.00 -0.00 -0.09 -0.04 7.38 7.25 2jz2A14 PHE 3 HZ 0.00 -0.02 -0.09 -0.04 7.32 7.17 2jz2A14 PRO 4 HA 0.04 -0.01 0.33 -0.51 4.44 4.29 2jz2A14 PRO 4 HB2 0.03 0.06 0.03 -0.04 2.28 2.36 2jz2A14 PRO 4 HB3 0.02 0.07 -0.08 -0.04 2.02 2.00 2jz2A14 PRO 4 HG2 0.06 0.07 0.09 -0.04 2.03 2.20 2jz2A14 PRO 4 HG3 0.06 -0.09 0.07 -0.04 2.03 2.02 2jz2A14 PRO 4 HD2 0.16 0.13 0.17 -0.04 3.68 4.11 2jz2A14 PRO 4 HD3 0.20 0.16 0.19 -0.04 3.65 4.16 2jz2A14 GLY 5 H 0.01 0.66 0.33 -0.55 8.43 8.89 2jz2A14 GLY 5 HA2 0.00 -0.01 0.33 -0.51 4.01 3.82 2jz2A14 GLY 5 HA3 0.02 0.14 0.80 -0.51 4.01 4.46 2jz2A14 ALA 6 H 0.03 0.14 0.20 -0.55 8.40 8.21 2jz2A14 ALA 6 HA 0.03 0.19 0.95 -0.75 4.34 4.76 2jz2A14 ALA 6 HB3 0.06 0.03 0.01 -0.04 1.41 1.47 2jz2A14 THR 7 H 0.02 0.18 0.17 -0.55 8.28 8.10 2jz2A14 THR 7 HA -0.01 0.18 0.87 -0.75 4.39 4.69 2jz2A14 THR 7 HB 0.02 -0.02 0.12 -0.04 4.32 4.40 2jz2A14 THR 7 HG23 0.02 0.02 -0.04 -0.04 1.22 1.18 2jz2A14 VAL 8 H -0.01 0.80 0.49 -0.55 8.24 8.97 2jz2A14 VAL 8 HA 0.01 0.13 1.06 -0.75 4.13 4.58 2jz2A14 VAL 8 HB 0.00 0.01 -0.07 -0.04 2.12 2.03 2jz2A14 VAL 8 HG13 -0.01 -0.00 -0.35 -0.04 0.97 0.57 2jz2A14 VAL 8 HG23 -0.01 -0.02 -0.19 -0.04 0.95 0.69 2jz2A14 ARG 9 H 0.01 0.74 0.31 -0.55 8.46 8.97 2jz2A14 ARG 9 HA 0.06 0.28 1.04 -0.75 4.34 4.97 2jz2A14 ARG 9 HB2 0.02 -0.03 -0.10 -0.04 1.90 1.75 2jz2A14 ARG 9 HB3 0.01 0.02 0.05 -0.04 1.80 1.84 2jz2A14 ARG 9 HG2 -0.01 -0.02 -0.39 -0.04 1.67 1.21 2jz2A14 ARG 9 HG3 -0.01 0.14 -0.20 -0.04 1.67 1.56 2jz2A14 ARG 9 HD2 -0.06 0.00 -0.07 -0.04 3.22 3.05 2jz2A14 ARG 9 HD3 -0.03 -0.01 -0.07 -0.04 3.22 3.08 2jz2A14 VAL 10 H 0.11 0.64 0.17 -0.55 8.24 8.61 2jz2A14 VAL 10 HA -0.04 -0.01 0.48 -0.75 4.13 3.81 2jz2A14 VAL 10 HB 0.17 0.19 0.15 -0.04 2.12 2.59 2jz2A14 VAL 10 HG13 -0.08 -0.04 -0.20 -0.04 0.97 0.61 2jz2A14 VAL 10 HG23 0.15 0.01 -0.06 -0.04 0.95 1.00 2jz2A14 THR 11 H 0.02 0.44 0.44 -0.55 8.28 8.64 2jz2A14 THR 11 HA 0.21 0.12 0.60 -0.75 4.39 4.56 2jz2A14 THR 11 HB 0.04 0.03 -0.16 -0.04 4.32 4.19 2jz2A14 THR 11 HG23 0.07 -0.01 -0.01 -0.04 1.22 1.23 2jz2A14 ASN 12 H 0.03 0.14 0.01 -0.55 8.53 8.15 2jz2A14 ASN 12 HA -0.04 0.04 0.52 -0.75 4.76 4.52 2jz2A14 ASN 12 HB2 -0.01 0.03 0.14 -0.04 2.88 3.00 2jz2A14 ASN 12 HB3 -0.02 -0.05 0.06 -0.04 2.79 2.74 2jz2A14 ASN 12 HD21 0.10 -0.04 -0.10 -0.04 7.03 6.95 2jz2A14 ASN 12 HD22 0.07 0.10 -0.23 -0.04 7.74 7.64 2jz2A14 VAL 13 H -0.22 0.17 0.24 -0.55 8.24 7.88 2jz2A14 VAL 13 HA -1.71 0.14 0.35 -0.75 4.13 2.16 2jz2A14 VAL 13 HB -0.26 -0.06 0.13 -0.04 2.12 1.89 2jz2A14 VAL 13 HG13 -0.36 0.01 -0.03 -0.04 0.97 0.55 2jz2A14 VAL 13 HG23 -0.34 0.03 0.10 -0.04 0.95 0.69 2jz2A14 ASP 14 H -0.14 0.03 -0.12 -0.55 8.40 7.63 2jz2A14 ASP 14 HA -0.08 0.20 0.50 -0.75 4.63 4.50 2jz2A14 ASP 14 HB2 -0.06 -0.00 0.07 -0.04 2.71 2.68 2jz2A14 ASP 14 HB3 -0.03 -0.03 0.09 -0.04 2.70 2.68 2jz2A14 ASP 15 H -0.07 0.40 -1.13 -0.55 8.40 7.06 2jz2A14 ASP 15 HA 0.06 0.18 0.88 -0.75 4.63 5.00 2jz2A14 ASP 15 HB2 0.06 -0.07 -0.18 -0.04 2.71 2.47 2jz2A14 ASP 15 HB3 0.11 0.10 -0.13 -0.04 2.70 2.74 2jz2A14 THR 16 H -0.00 0.13 0.12 -0.55 8.28 7.98 2jz2A14 THR 16 HA -0.10 0.19 0.54 -0.75 4.39 4.26 2jz2A14 THR 16 HB -0.86 -0.03 0.06 -0.04 4.32 3.45 2jz2A14 THR 16 HG23 -0.40 0.01 0.00 -0.04 1.22 0.80 2jz2A14 TYR 17 H 0.05 -0.00 -0.15 -0.55 8.29 7.64 2jz2A14 TYR 17 HA 0.04 0.24 0.52 -0.75 4.56 4.61 2jz2A14 TYR 17 HB2 0.03 -0.03 0.00 -0.04 3.06 3.02 2jz2A14 TYR 17 HB3 -0.28 0.03 0.06 -0.04 2.98 2.75 2jz2A14 TYR 17 HD2 -0.22 0.02 -0.05 -0.04 7.15 6.85 2jz2A14 TYR 17 HE2 -0.02 0.01 -0.06 -0.04 6.85 6.75 2jz2A14 TYR 18 H 0.28 0.21 -0.82 -0.55 8.29 7.41 2jz2A14 TYR 18 HA 0.06 0.05 0.27 -0.75 4.56 4.19 2jz2A14 TYR 18 HB2 0.03 0.10 0.08 -0.04 3.06 3.24 2jz2A14 TYR 18 HB3 0.03 0.01 0.07 -0.04 2.98 3.05 2jz2A14 TYR 18 HD2 -0.01 0.01 -0.20 -0.04 7.15 6.92 2jz2A14 TYR 18 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.75 2jz2A14 ARG 19 H -0.07 0.66 0.28 -0.55 8.46 8.77 2jz2A14 ARG 19 HA -0.28 0.01 0.33 -0.75 4.34 3.64 2jz2A14 ARG 19 HB2 -0.55 0.28 0.18 -0.04 1.90 1.77 2jz2A14 ARG 19 HB3 -0.39 -0.07 0.13 -0.04 1.80 1.43 2jz2A14 ARG 19 HG2 -0.68 -0.01 -0.02 -0.04 1.67 0.92 2jz2A14 ARG 19 HG3 -1.62 -0.03 -0.33 -0.04 1.67 -0.35 2jz2A14 ARG 19 HD2 -0.39 -0.03 -0.05 -0.04 3.22 2.72 2jz2A14 ARG 19 HD3 -0.36 0.03 -0.05 -0.04 3.22 2.79 2jz2A14 PHE 20 H 0.16 0.35 -0.67 -0.55 8.34 7.63 2jz2A14 PHE 20 HA 0.06 0.09 0.59 -0.75 4.62 4.59 2jz2A14 PHE 20 HB2 0.16 0.14 0.05 -0.04 3.15 3.47 2jz2A14 PHE 20 HB3 0.20 -0.03 0.05 -0.04 3.06 3.24 2jz2A14 PHE 20 HD2 0.06 -0.09 -0.16 -0.04 7.28 7.05 2jz2A14 PHE 20 HE2 -0.01 0.03 0.02 -0.04 7.38 7.37 2jz2A14 PHE 20 HZ -0.03 -0.04 -0.00 -0.04 7.32 7.21 2jz2A14 GLU 21 H 0.34 0.13 0.22 -0.55 8.60 8.74 2jz2A14 GLU 21 HA 0.14 0.26 1.00 -0.75 4.29 4.93 2jz2A14 GLU 21 HB2 0.14 -0.04 0.14 -0.04 2.09 2.28 2jz2A14 GLU 21 HB3 0.08 0.02 0.07 -0.04 1.99 2.12 2jz2A14 GLU 21 HG2 0.05 0.04 -0.08 -0.04 2.34 2.31 2jz2A14 GLU 21 HG3 0.08 -0.00 0.02 -0.04 2.34 2.40 2jz2A14 GLY 22 H 0.05 0.74 0.43 -0.55 8.43 9.10 2jz2A14 GLY 22 HA2 -0.09 0.20 0.85 -0.51 4.01 4.46 2jz2A14 GLY 22 HA3 -0.39 -0.04 0.23 -0.51 4.01 3.31 2jz2A14 LEU 23 H -0.22 0.57 0.32 -0.55 8.37 8.50 2jz2A14 LEU 23 HA -0.05 0.25 1.11 -0.75 4.35 4.90 2jz2A14 LEU 23 HB2 -0.05 0.00 -0.06 -0.04 1.64 1.50 2jz2A14 LEU 23 HB3 -0.07 -0.04 0.08 -0.04 1.64 1.57 2jz2A14 LEU 23 HG -0.02 -0.00 -0.33 -0.04 1.64 1.25 2jz2A14 LEU 23 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.78 2jz2A14 LEU 23 HD23 -0.02 0.01 -0.23 -0.04 0.89 0.61 2jz2A14 VAL 24 H -0.03 0.70 0.31 -0.55 8.24 8.67 2jz2A14 VAL 24 HA -0.05 0.15 0.55 -0.75 4.13 4.02 2jz2A14 VAL 24 HB 0.00 0.02 0.17 -0.04 2.12 2.27 2jz2A14 VAL 24 HG13 -0.00 -0.04 -0.33 -0.04 0.97 0.57 2jz2A14 VAL 24 HG23 -0.01 0.04 -0.10 -0.04 0.95 0.84 2jz2A14 GLN 25 H -0.05 0.78 0.47 -0.55 8.47 9.13 2jz2A14 GLN 25 HA -0.03 0.14 0.77 -0.75 4.36 4.49 2jz2A14 GLN 25 HB2 -0.06 0.01 0.11 -0.04 2.15 2.16 2jz2A14 GLN 25 HB3 -0.04 -0.00 0.03 -0.04 2.02 1.96 2jz2A14 GLN 25 HG2 -0.08 0.11 0.01 -0.04 2.40 2.39 2jz2A14 GLN 25 HG3 -0.08 -0.04 -0.01 -0.04 2.39 2.21 2jz2A14 GLN 25 HE21 -0.04 0.02 -0.01 -0.04 6.97 6.89 2jz2A14 GLN 25 HE22 -0.05 -0.02 -0.01 -0.04 7.69 7.57 2jz2A14 ARG 26 H -0.02 0.16 0.15 -0.55 8.46 8.19 2jz2A14 ARG 26 HA -0.00 0.20 0.86 -0.75 4.34 4.64 2jz2A14 ARG 26 HB2 -0.02 0.07 -0.25 -0.04 1.90 1.66 2jz2A14 ARG 26 HB3 -0.02 -0.10 0.06 -0.04 1.80 1.70 2jz2A14 ARG 26 HG2 -0.01 -0.01 -0.26 -0.04 1.67 1.35 2jz2A14 ARG 26 HG3 -0.01 0.08 0.01 -0.04 1.67 1.71 2jz2A14 ARG 26 HD2 -0.02 0.02 -0.06 -0.04 3.22 3.12 2jz2A14 ARG 26 HD3 -0.02 -0.05 -0.09 -0.04 3.22 3.02 2jz2A14 VAL 27 H 0.01 0.24 0.10 -0.55 8.24 8.05 2jz2A14 VAL 27 HA 0.01 0.09 0.96 -0.75 4.13 4.42 2jz2A14 VAL 27 HB 0.03 0.01 0.08 -0.04 2.12 2.20 2jz2A14 VAL 27 HG13 -0.01 0.07 -0.09 -0.04 0.97 0.90 2jz2A14 VAL 27 HG23 0.02 -0.03 -0.37 -0.04 0.95 0.53 2jz2A14 SER 28 H 0.01 0.65 0.30 -0.55 8.46 8.87 2jz2A14 SER 28 HA 0.01 0.25 0.89 -0.75 4.49 4.88 2jz2A14 SER 28 HB2 0.00 0.06 -0.06 -0.04 3.95 3.91 2jz2A14 SER 28 HB3 0.01 -0.15 0.13 -0.04 3.93 3.87 2jz2A14 ASP 29 H 0.01 0.17 0.13 -0.55 8.40 8.15 2jz2A14 ASP 29 HA 0.00 0.20 0.50 -0.75 4.63 4.58 2jz2A14 ASP 29 HB2 0.01 -0.03 0.16 -0.04 2.71 2.80 2jz2A14 ASP 29 HB3 0.00 0.04 0.24 -0.04 2.70 2.95 2jz2A14 GLY 30 H 0.01 0.22 -0.97 -0.55 8.43 7.14 2jz2A14 GLY 30 HA2 0.01 0.06 0.41 -0.51 4.01 3.97 2jz2A14 GLY 30 HA3 0.01 0.10 0.35 -0.51 4.01 3.96 2jz2A14 LYS 31 H 0.01 -0.03 0.02 -0.55 8.42 7.86 2jz2A14 LYS 31 HA 0.04 0.22 1.06 -0.75 4.32 4.88 2jz2A14 LYS 31 HB2 0.01 -0.09 0.03 -0.04 1.87 1.78 2jz2A14 LYS 31 HB3 0.01 0.11 0.11 -0.04 1.79 1.98 2jz2A14 LYS 31 HG2 0.03 0.09 -0.06 -0.04 1.46 1.47 2jz2A14 LYS 31 HG3 0.02 -0.11 -0.14 -0.04 1.46 1.19 2jz2A14 LYS 31 HD2 0.00 -0.04 -0.04 -0.04 1.69 1.57 2jz2A14 LYS 31 HD3 0.00 0.04 -0.05 -0.04 1.68 1.63 2jz2A14 LYS 31 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.88 2jz2A14 LYS 31 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 2jz2A14 ALA 32 H 0.06 0.62 0.16 -0.55 8.40 8.69 2jz2A14 ALA 32 HA 0.02 0.20 0.78 -0.75 4.34 4.59 2jz2A14 ALA 32 HB3 0.05 0.02 -0.23 -0.04 1.41 1.22 2jz2A14 ALA 33 H -0.01 0.70 0.26 -0.55 8.40 8.81 2jz2A14 ALA 33 HA -0.07 0.20 0.82 -0.75 4.34 4.54 2jz2A14 ALA 33 HB3 -0.05 -0.02 0.02 -0.04 1.41 1.31 2jz2A14 VAL 34 H -0.04 0.88 0.27 -0.55 8.24 8.80 2jz2A14 VAL 34 HA -0.13 0.11 0.63 -0.75 4.13 3.98 2jz2A14 VAL 34 HB 0.15 0.05 0.05 -0.04 2.12 2.34 2jz2A14 VAL 34 HG13 -0.56 0.01 -0.34 -0.04 0.97 0.03 2jz2A14 VAL 34 HG23 0.14 0.00 -0.26 -0.04 0.95 0.80 2jz2A14 LEU 35 H -0.25 0.72 0.30 -0.55 8.37 8.59 2jz2A14 LEU 35 HA -0.26 0.17 0.94 -0.75 4.35 4.46 2jz2A14 LEU 35 HB2 -0.14 -0.02 0.09 -0.04 1.64 1.52 2jz2A14 LEU 35 HB3 -0.15 0.01 0.20 -0.04 1.64 1.66 2jz2A14 LEU 35 HG -0.13 0.04 -0.27 -0.04 1.64 1.23 2jz2A14 LEU 35 HD13 -0.16 0.01 -0.13 -0.04 0.93 0.61 2jz2A14 LEU 35 HD23 -0.08 0.00 -0.06 -0.04 0.89 0.71 2jz2A14 PHE 36 H -0.15 0.51 0.33 -0.55 8.34 8.48 2jz2A14 PHE 36 HA 0.01 0.21 1.06 -0.75 4.62 5.15 2jz2A14 PHE 36 HB2 -0.05 -0.02 0.10 -0.04 3.15 3.13 2jz2A14 PHE 36 HB3 0.20 0.04 0.01 -0.04 3.06 3.27 2jz2A14 PHE 36 HD2 -0.11 0.14 -0.01 -0.04 7.28 7.26 2jz2A14 PHE 36 HE2 -0.01 0.01 -0.20 -0.04 7.38 7.14 2jz2A14 PHE 36 HZ 0.10 -0.04 -0.14 -0.04 7.32 7.21 2jz2A14 GLU 37 H 0.21 0.28 0.15 -0.55 8.60 8.69 2jz2A14 GLU 37 HA 0.05 0.18 1.05 -0.75 4.29 4.82 2jz2A14 GLU 37 HB2 0.01 0.01 -0.10 -0.04 2.09 1.97 2jz2A14 GLU 37 HB3 0.07 0.04 0.13 -0.04 1.99 2.19 2jz2A14 GLU 37 HG2 0.07 0.01 -0.24 -0.04 2.34 2.13 2jz2A14 GLU 37 HG3 0.03 -0.02 0.02 -0.04 2.34 2.33 2jz2A14 ASN 38 H 0.25 0.55 0.28 -0.55 8.53 9.06 2jz2A14 ASN 38 HA 0.20 0.25 0.93 -0.75 4.76 5.38 2jz2A14 ASN 38 HB2 0.48 0.03 -0.03 -0.04 2.88 3.33 2jz2A14 ASN 38 HB3 0.58 -0.03 0.11 -0.04 2.79 3.41 2jz2A14 ASN 38 HD21 0.20 -0.19 -0.04 -0.04 7.03 6.97 2jz2A14 ASN 38 HD22 0.05 0.05 0.03 -0.04 7.74 7.83 2jz2A14 GLY 39 H 0.13 0.13 0.04 -0.55 8.43 8.18 2jz2A14 GLY 39 HA2 0.06 0.05 0.34 -0.51 4.01 3.96 2jz2A14 GLY 39 HA3 0.08 0.24 0.94 -0.51 4.01 4.76 2jz2A14 ASN 40 H 0.12 0.25 -0.13 -0.55 8.53 8.23 2jz2A14 ASN 40 HA 0.07 0.19 0.71 -0.75 4.76 4.97 2jz2A14 ASN 40 HB2 0.07 0.02 0.06 -0.04 2.88 2.98 2jz2A14 ASN 40 HB3 0.11 0.00 0.02 -0.04 2.79 2.88 2jz2A14 ASN 40 HD21 0.04 0.01 0.04 -0.04 7.03 7.08 2jz2A14 ASN 40 HD22 0.04 -0.00 0.04 -0.04 7.74 7.77 2jz2A14 TRP 41 H 0.27 -0.03 -0.18 -0.55 7.97 7.49 2jz2A14 TRP 41 HA 0.01 0.23 0.90 -0.75 4.62 5.01 2jz2A14 TRP 41 HB2 0.01 0.05 -0.06 -0.04 3.23 3.20 2jz2A14 TRP 41 HB3 0.02 -0.07 0.04 -0.04 3.23 3.18 2jz2A14 TRP 41 HD1 0.01 0.01 0.01 -0.04 7.22 7.22 2jz2A14 TRP 41 HE1 0.03 -0.00 -0.05 -0.04 10.20 10.14 2jz2A14 TRP 41 HE3 0.03 -0.14 -0.20 -0.04 7.59 7.24 2jz2A14 TRP 41 HZ2 0.09 -0.00 -0.11 -0.04 7.44 7.38 2jz2A14 TRP 41 HZ3 0.05 -0.03 -0.25 -0.04 7.13 6.86 2jz2A14 TRP 41 HH2 -0.03 -0.00 -0.10 -0.04 7.19 7.02 2jz2A14 ASP 42 H -0.56 0.28 0.19 -0.55 8.40 7.77 2jz2A14 ASP 42 HA -0.59 0.29 0.91 -0.75 4.63 4.48 2jz2A14 ASP 42 HB2 -0.24 0.01 0.02 -0.04 2.71 2.45 2jz2A14 ASP 42 HB3 -0.26 -0.02 0.02 -0.04 2.70 2.39 2jz2A14 LYS 43 H -0.55 0.34 0.17 -0.55 8.42 7.82 2jz2A14 LYS 43 HA -0.32 0.06 0.54 -0.75 4.32 3.85 2jz2A14 LYS 43 HB2 -0.72 0.14 -0.18 -0.04 1.87 1.08 2jz2A14 LYS 43 HB3 -0.51 -0.04 0.00 -0.04 1.79 1.21 2jz2A14 LYS 43 HG2 -0.00 -0.02 -0.35 -0.04 1.46 1.05 2jz2A14 LYS 43 HG3 -0.03 0.03 0.01 -0.04 1.46 1.44 2jz2A14 LYS 43 HD2 0.46 0.02 -0.04 -0.04 1.69 2.09 2jz2A14 LYS 43 HD3 0.52 -0.03 -0.08 -0.04 1.68 2.04 2jz2A14 LYS 43 HE2 0.17 -0.03 -0.09 -0.04 2.99 3.00 2jz2A14 LYS 43 HE3 0.15 0.02 -0.04 -0.04 2.99 3.09 2jz2A14 LEU 44 H -0.15 0.18 0.09 -0.55 8.37 7.95 2jz2A14 LEU 44 HA -0.14 0.23 0.88 -0.75 4.35 4.56 2jz2A14 LEU 44 HB2 -0.12 -0.00 0.03 -0.04 1.64 1.51 2jz2A14 LEU 44 HB3 -0.10 0.01 0.15 -0.04 1.64 1.66 2jz2A14 LEU 44 HG -0.10 -0.03 -0.34 -0.04 1.64 1.13 2jz2A14 LEU 44 HD13 -0.11 0.03 -0.37 -0.04 0.93 0.43 2jz2A14 LEU 44 HD23 -0.07 0.00 -0.07 -0.04 0.89 0.71 2jz2A14 VAL 45 H -0.11 0.79 0.27 -0.55 8.24 8.64 2jz2A14 VAL 45 HA -0.16 0.15 0.92 -0.75 4.13 4.28 2jz2A14 VAL 45 HB -0.14 -0.02 0.08 -0.04 2.12 2.00 2jz2A14 VAL 45 HG13 -0.38 0.02 -0.08 -0.04 0.97 0.49 2jz2A14 VAL 45 HG23 0.05 0.03 -0.15 -0.04 0.95 0.84 2jz2A14 THR 46 H -0.23 0.18 0.17 -0.55 8.28 7.86 2jz2A14 THR 46 HA -0.16 0.19 0.91 -0.75 4.39 4.57 2jz2A14 THR 46 HB -0.10 0.00 0.09 -0.04 4.32 4.27 2jz2A14 THR 46 HG23 -0.03 0.02 -0.13 -0.04 1.22 1.03 2jz2A14 PHE 47 H 0.04 0.86 0.43 -0.55 8.34 9.12 2jz2A14 PHE 47 HA 0.06 0.19 0.83 -0.75 4.62 4.94 2jz2A14 PHE 47 HB2 0.05 0.07 0.03 -0.04 3.15 3.26 2jz2A14 PHE 47 HB3 0.07 -0.15 0.19 -0.04 3.06 3.13 2jz2A14 PHE 47 HD2 0.09 -0.00 -0.04 -0.04 7.28 7.29 2jz2A14 PHE 47 HE2 0.26 -0.02 -0.06 -0.04 7.38 7.52 2jz2A14 PHE 47 HZ 0.33 -0.02 -0.08 -0.04 7.32 7.51 2jz2A14 ARG 48 H 0.24 0.13 0.19 -0.55 8.46 8.47 2jz2A14 ARG 48 HA 0.08 0.27 1.14 -0.75 4.34 5.08 2jz2A14 ARG 48 HB2 0.08 -0.04 0.10 -0.04 1.90 2.00 2jz2A14 ARG 48 HB3 0.05 -0.00 0.20 -0.04 1.80 2.00 2jz2A14 ARG 48 HG2 0.05 0.08 -0.02 -0.04 1.67 1.74 2jz2A14 ARG 48 HG3 0.09 -0.04 -0.12 -0.04 1.67 1.56 2jz2A14 ARG 48 HD2 0.04 0.02 0.01 -0.04 3.22 3.25 2jz2A14 ARG 48 HD3 0.04 0.04 -0.03 -0.04 3.22 3.23 2jz2A14 LEU 49 H 0.04 0.73 0.29 -0.55 8.37 8.88 2jz2A14 LEU 49 HA 0.03 0.08 0.33 -0.75 4.35 4.04 2jz2A14 LEU 49 HB2 0.00 0.02 0.08 -0.04 1.64 1.70 2jz2A14 LEU 49 HB3 -0.01 0.06 -0.00 -0.04 1.64 1.64 2jz2A14 LEU 49 HG 0.01 -0.04 -0.52 -0.04 1.64 1.05 2jz2A14 LEU 49 HD13 -0.02 0.06 -0.07 -0.04 0.93 0.86 2jz2A14 LEU 49 HD23 -0.01 -0.00 -0.19 -0.04 0.89 0.65 2jz2A14 SER 50 H 0.03 0.05 -0.10 -0.55 8.46 7.89 2jz2A14 SER 50 HA 0.01 0.26 0.65 -0.75 4.49 4.65 2jz2A14 SER 50 HB2 0.01 0.05 0.08 -0.04 3.95 4.05 2jz2A14 SER 50 HB3 0.01 0.04 0.08 -0.04 3.93 4.02 2jz2A14 GLU 51 H 0.04 0.11 -0.66 -0.55 8.60 7.55 2jz2A14 GLU 51 HA 0.01 0.14 0.61 -0.75 4.29 4.30 2jz2A14 GLU 51 HB2 0.08 0.17 0.13 -0.04 2.09 2.43 2jz2A14 GLU 51 HB3 -0.00 -0.06 0.13 -0.04 1.99 2.01 2jz2A14 GLU 51 HG2 0.07 -0.08 -0.02 -0.04 2.34 2.28 2jz2A14 GLU 51 HG3 0.15 -0.09 0.09 -0.04 2.34 2.45 2jz2A14 LEU 52 H 0.01 0.22 -0.43 -0.55 8.37 7.63 2jz2A14 LEU 52 HA -0.02 0.08 0.90 -0.75 4.35 4.57 2jz2A14 LEU 52 HB2 0.01 0.05 -0.09 -0.04 1.64 1.57 2jz2A14 LEU 52 HB3 -0.00 -0.01 -0.07 -0.04 1.64 1.51 2jz2A14 LEU 52 HG -0.00 -0.07 -0.33 -0.04 1.64 1.19 2jz2A14 LEU 52 HD13 0.13 -0.01 -0.22 -0.04 0.93 0.79 2jz2A14 LEU 52 HD23 -0.18 -0.00 -0.21 -0.04 0.89 0.45 2jz2A14 GLU 53 H 0.00 0.37 0.23 -0.55 8.60 8.66 2jz2A14 GLU 53 HA -0.01 0.11 0.29 -0.75 4.29 3.92 2jz2A14 GLU 53 HB2 -0.00 0.07 0.07 -0.04 2.09 2.18 2jz2A14 GLU 53 HB3 0.00 0.12 0.14 -0.04 1.99 2.20 2jz2A14 GLU 53 HG2 0.01 0.01 -0.10 -0.04 2.34 2.22 2jz2A14 GLU 53 HG3 0.01 -0.03 -0.10 -0.04 2.34 2.18 2jz2A14 ALA 54 H -0.01 0.18 0.11 -0.55 8.40 8.12 2jz2A14 ALA 54 HA 0.00 0.05 0.70 -0.75 4.34 4.34 2jz2A14 ALA 54 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 2jz2A14 VAL 55 H 0.01 0.37 0.28 -0.55 8.24 8.36 2jz2A14 VAL 55 HA 0.01 0.08 0.52 -0.75 4.13 3.98 2jz2A14 VAL 55 HB 0.02 0.05 -0.06 -0.04 2.12 2.08 2jz2A14 VAL 55 HG13 0.01 -0.04 0.06 -0.04 0.97 0.96 2jz2A14 VAL 55 HG23 0.02 0.04 -0.15 -0.04 0.95 0.81 2jz2A14 LYS 56 H 0.01 0.05 0.10 -0.55 8.42 8.03 2jz2A14 LYS 56 HA 0.01 0.17 0.45 -0.75 4.32 4.20 2jz2A14 LYS 56 HB2 0.02 -0.08 0.05 -0.04 1.87 1.81 2jz2A14 LYS 56 HB3 0.01 0.11 -0.03 -0.04 1.79 1.84 2jz2A14 LYS 56 HG2 0.01 0.06 0.00 -0.04 1.46 1.48 2jz2A14 LYS 56 HG3 0.01 -0.05 0.05 -0.04 1.46 1.43 2jz2A14 LYS 56 HD2 0.00 -0.01 0.00 -0.04 1.69 1.65 2jz2A14 LYS 56 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 2jz2A14 LYS 56 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2jz2A14 LYS 56 HE3 0.01 0.06 -0.03 -0.04 2.99 2.99 2jz2A14 PRO 57 HA 0.02 -0.02 0.53 -0.51 4.44 4.47 2jz2A14 PRO 57 HB2 0.02 0.02 0.08 -0.04 2.28 2.36 2jz2A14 PRO 57 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 2jz2A14 PRO 57 HG2 0.03 0.02 0.09 -0.04 2.03 2.12 2jz2A14 PRO 57 HG3 0.03 0.05 0.10 -0.04 2.03 2.18 2jz2A14 PRO 57 HD2 0.02 0.05 0.21 -0.04 3.68 3.91 2jz2A14 PRO 57 HD3 0.02 0.30 0.22 -0.04 3.65 4.15 2jz2A14 ILE 58 H 0.02 0.04 0.17 -0.55 8.25 7.93 2jz2A14 ILE 58 HA 0.03 0.03 0.11 -0.75 4.18 3.59 2jz2A14 ILE 58 HB 0.02 -0.03 -0.03 -0.04 1.89 1.81 2jz2A14 ILE 58 HG12 0.02 -0.01 0.04 -0.04 1.49 1.50 2jz2A14 ILE 58 HG13 0.02 0.08 0.13 -0.04 1.21 1.40 2jz2A14 ILE 58 HG23 0.03 0.00 -0.11 -0.04 0.93 0.81 2jz2A14 ILE 58 HD13 0.02 -0.02 0.09 -0.04 0.88 0.92 2jz2A14 LEU 59 H 0.04 0.14 0.03 -0.55 8.37 8.03 2jz2A14 LEU 59 HA 0.03 0.14 0.95 -0.75 4.35 4.72 2jz2A14 LEU 59 HB2 0.02 0.07 0.03 -0.04 1.64 1.72 2jz2A14 LEU 59 HB3 0.05 -0.04 0.16 -0.04 1.64 1.77 2jz2A14 LEU 59 HG 0.02 0.01 0.04 -0.04 1.64 1.67 2jz2A14 LEU 59 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.87 2jz2A14 LEU 59 HD23 0.04 0.01 -0.14 -0.04 0.89 0.76 2jz2A14 GLU 60 H 0.03 0.16 0.03 -0.55 8.60 8.28 2jz2A14 GLU 60 HA 0.05 -0.01 0.19 -0.75 4.29 3.77 2jz2A14 GLU 60 HB2 0.03 0.02 0.08 -0.04 2.09 2.18 2jz2A14 GLU 60 HB3 0.04 0.04 -0.03 -0.04 1.99 1.99 2jz2A14 GLU 60 HG2 0.05 0.07 -0.03 -0.04 2.34 2.39 2jz2A14 GLU 60 HG3 0.04 -0.05 0.06 -0.04 2.34 2.36 2jz2A14 HIS 61 H 0.12 0.04 0.12 -0.55 8.41 8.14 2jz2A14 HIS 61 HA -0.09 0.00 0.33 -0.75 4.63 4.12 2jz2A14 HIS 61 HB2 -0.05 -0.03 0.15 -0.04 3.26 3.29 2jz2A14 HIS 61 HB3 -0.03 -0.04 0.13 -0.04 3.20 3.21 2jz2A14 HIS 61 HD2 -0.27 -0.05 0.05 -0.04 6.97 6.66 2jz2A14 HIS 61 HE1 -0.04 -0.08 -0.03 -0.04 7.75 7.56 2jz2A14 HIS 62 H -0.29 0.06 0.19 -0.55 8.41 7.82 2jz2A14 HIS 62 HA -0.07 0.04 0.57 -0.75 4.63 4.42 2jz2A14 HIS 62 HB2 -0.21 0.00 0.09 -0.04 3.26 3.11 2jz2A14 HIS 62 HB3 -0.11 0.03 0.13 -0.04 3.20 3.20 2jz2A14 HIS 62 HD2 -0.09 0.20 -0.12 -0.04 6.97 6.91 2jz2A14 HIS 62 HE1 0.02 -0.01 0.02 -0.04 7.75 7.74 2jz2A14 HIS 63 H 0.22 0.05 0.13 -0.55 8.41 8.27 2jz2A14 HIS 63 HA -0.12 0.12 0.48 -0.75 4.63 4.36 2jz2A14 HIS 63 HB2 0.02 -0.05 0.14 -0.04 3.26 3.33 2jz2A14 HIS 63 HB3 -0.02 0.03 0.10 -0.04 3.20 3.26 2jz2A14 HIS 63 HD2 -0.02 -0.02 0.05 -0.04 6.97 6.93 2jz2A14 HIS 63 HE1 0.03 -0.04 -0.04 -0.04 7.75 7.65 2jz2A14 HIS 64 H 0.18 0.10 0.12 -0.55 8.41 8.26 2jz2A14 HIS 64 HA -0.05 0.10 0.64 -0.75 4.63 4.56 2jz2A14 HIS 64 HB2 -0.01 0.00 0.13 -0.04 3.26 3.34 2jz2A14 HIS 64 HB3 -0.01 -0.03 0.17 -0.04 3.20 3.28 2jz2A14 HIS 64 HD2 -0.03 -0.01 0.02 -0.04 6.97 6.91 2jz2A14 HIS 64 HE1 -0.06 -0.03 -0.09 -0.04 7.75 7.52 2jz2A14 HIS 65 H -0.41 0.21 0.21 -0.55 8.41 7.88 2jz2A14 HIS 65 HA -0.37 0.18 0.88 -0.75 4.63 4.57 2jz2A14 HIS 65 HB2 -0.22 -0.11 0.07 -0.04 3.26 2.97 2jz2A14 HIS 65 HB3 -0.62 0.05 -0.15 -0.04 3.20 2.43 2jz2A14 HIS 65 HD2 -0.23 0.14 0.08 -0.04 6.97 6.92 2jz2A14 HIS 65 HE1 -0.14 0.00 -0.05 -0.04 7.75 7.53 2jz2A14 HIS 66 H -0.04 0.11 0.05 -0.55 8.41 7.98 2jz2A14 HIS 66 HA -0.24 0.27 0.74 -0.75 4.63 4.64 2jz2A14 HIS 66 HB2 -0.01 0.00 0.07 -0.04 3.26 3.29 2jz2A14 HIS 66 HB3 -0.04 0.03 0.06 -0.04 3.20 3.20 2jz2A14 HIS 66 HD2 -0.03 0.03 -0.04 -0.04 6.97 6.89 2jz2A14 HIS 66 HE1 0.09 0.00 -0.06 -0.04 7.75 7.74