============================================================================= 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 9.498 -7.777 0.033 -99.200 -91.000 TYR 17 0.840 -4.232 11.027 -1.318 -99.200 -91.000 TYR 18 0.840 -4.744 8.450 9.715 -99.200 -91.000 PHE 20 1.000 -8.531 7.996 1.385 -99.200 -91.000 PHE 36 1.000 -3.395 6.782 -2.741 -99.200 -91.000 TRP 41 1.040 -8.932 10.441 -9.526 -99.200 -91.000 TRP6 41 1.020 -8.110 9.561 -7.496 -99.200 -91.000 PHE 47 1.000 1.445 9.068 0.220 -99.200 -91.000 HIS 61 0.900 6.378 -23.638 7.538 -99.200 -91.000 HIS 62 0.900 0.118 -22.809 11.478 -99.200 -91.000 HIS 63 0.900 0.780 -16.259 15.159 -99.200 -91.000 HIS 64 0.900 7.882 -20.386 17.071 -99.200 -91.000 HIS 65 0.900 4.247 -20.673 23.311 -99.200 -91.000 HIS 66 0.900 3.329 -13.199 20.408 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz2A7 MET 1 HA -0.18 -0.12 0.22 -0.75 4.52 3.69 2jz2A7 MET 1 HB2 -0.26 0.01 -0.07 -0.04 2.15 1.79 2jz2A7 MET 1 HB3 -0.08 -0.03 0.04 -0.04 2.03 1.93 2jz2A7 MET 1 HG2 -0.01 -0.00 0.07 -0.04 2.63 2.65 2jz2A7 MET 1 HG3 0.04 0.01 0.03 -0.04 2.56 2.60 2jz2A7 MET 1 HE3 0.24 0.00 -0.04 -0.04 2.10 2.26 2jz2A7 ILE 2 H -0.30 0.08 0.08 -0.55 8.25 7.56 2jz2A7 ILE 2 HA -0.17 0.22 0.81 -0.75 4.18 4.28 2jz2A7 ILE 2 HB -0.13 -0.06 -0.03 -0.04 1.89 1.64 2jz2A7 ILE 2 HG12 -0.06 0.07 -0.23 -0.04 1.49 1.23 2jz2A7 ILE 2 HG13 -0.10 0.01 -0.14 -0.04 1.21 0.93 2jz2A7 ILE 2 HG23 -0.04 -0.00 -0.17 -0.04 0.93 0.68 2jz2A7 ILE 2 HD13 -0.03 -0.01 -0.19 -0.04 0.88 0.61 2jz2A7 PHE 3 H 0.02 0.21 0.15 -0.55 8.34 8.17 2jz2A7 PHE 3 HA -0.01 0.19 0.81 -0.75 4.62 4.86 2jz2A7 PHE 3 HB2 -0.01 -0.01 -0.05 -0.04 3.15 3.04 2jz2A7 PHE 3 HB3 -0.01 0.07 0.02 -0.04 3.06 3.10 2jz2A7 PHE 3 HD2 -0.01 0.02 -0.06 -0.04 7.28 7.19 2jz2A7 PHE 3 HE2 -0.01 -0.00 -0.08 -0.04 7.38 7.25 2jz2A7 PHE 3 HZ -0.01 -0.03 -0.08 -0.04 7.32 7.16 2jz2A7 PRO 4 HA 0.03 0.01 0.32 -0.51 4.44 4.28 2jz2A7 PRO 4 HB2 0.03 0.07 0.09 -0.04 2.28 2.44 2jz2A7 PRO 4 HB3 0.02 0.08 -0.06 -0.04 2.02 2.01 2jz2A7 PRO 4 HG2 0.06 0.08 0.12 -0.04 2.03 2.25 2jz2A7 PRO 4 HG3 0.04 -0.20 0.12 -0.04 2.03 1.96 2jz2A7 PRO 4 HD2 0.17 0.14 0.20 -0.04 3.68 4.15 2jz2A7 PRO 4 HD3 0.16 0.16 0.21 -0.04 3.65 4.14 2jz2A7 GLY 5 H 0.01 0.69 0.35 -0.55 8.43 8.94 2jz2A7 GLY 5 HA2 0.00 -0.01 0.34 -0.51 4.01 3.82 2jz2A7 GLY 5 HA3 0.01 0.17 0.87 -0.51 4.01 4.55 2jz2A7 ALA 6 H 0.04 0.31 0.12 -0.55 8.40 8.33 2jz2A7 ALA 6 HA 0.04 0.15 0.71 -0.75 4.34 4.48 2jz2A7 ALA 6 HB3 0.08 0.03 0.10 -0.04 1.41 1.58 2jz2A7 THR 7 H 0.02 0.20 0.16 -0.55 8.28 8.11 2jz2A7 THR 7 HA -0.01 0.16 0.87 -0.75 4.39 4.67 2jz2A7 THR 7 HB 0.01 -0.06 0.05 -0.04 4.32 4.28 2jz2A7 THR 7 HG23 0.01 0.01 -0.08 -0.04 1.22 1.12 2jz2A7 VAL 8 H -0.02 0.75 0.46 -0.55 8.24 8.88 2jz2A7 VAL 8 HA -0.00 0.21 1.10 -0.75 4.13 4.69 2jz2A7 VAL 8 HB -0.01 0.01 0.01 -0.04 2.12 2.08 2jz2A7 VAL 8 HG13 -0.01 -0.01 -0.28 -0.04 0.97 0.63 2jz2A7 VAL 8 HG23 -0.03 -0.02 -0.15 -0.04 0.95 0.71 2jz2A7 ARG 9 H 0.00 0.57 0.30 -0.55 8.46 8.78 2jz2A7 ARG 9 HA 0.04 0.31 1.05 -0.75 4.34 4.98 2jz2A7 ARG 9 HB2 0.01 -0.02 -0.12 -0.04 1.90 1.72 2jz2A7 ARG 9 HB3 0.01 -0.05 0.02 -0.04 1.80 1.74 2jz2A7 ARG 9 HG2 -0.02 0.00 -0.21 -0.04 1.67 1.41 2jz2A7 ARG 9 HG3 -0.00 0.14 -0.14 -0.04 1.67 1.63 2jz2A7 ARG 9 HD2 -0.02 -0.03 -0.10 -0.04 3.22 3.03 2jz2A7 ARG 9 HD3 -0.02 -0.03 -0.09 -0.04 3.22 3.03 2jz2A7 VAL 10 H 0.07 0.59 0.19 -0.55 8.24 8.54 2jz2A7 VAL 10 HA -0.06 0.02 0.54 -0.75 4.13 3.87 2jz2A7 VAL 10 HB 0.13 0.03 0.24 -0.04 2.12 2.48 2jz2A7 VAL 10 HG13 -0.11 -0.03 -0.20 -0.04 0.97 0.60 2jz2A7 VAL 10 HG23 -0.04 0.02 -0.04 -0.04 0.95 0.85 2jz2A7 THR 11 H 0.02 0.42 0.49 -0.55 8.28 8.65 2jz2A7 THR 11 HA 0.20 0.11 0.56 -0.75 4.39 4.51 2jz2A7 THR 11 HB 0.03 0.05 -0.22 -0.04 4.32 4.15 2jz2A7 THR 11 HG23 0.06 -0.01 -0.01 -0.04 1.22 1.22 2jz2A7 ASN 12 H 0.03 0.26 0.04 -0.55 8.53 8.31 2jz2A7 ASN 12 HA -0.02 0.04 0.54 -0.75 4.76 4.56 2jz2A7 ASN 12 HB2 0.01 0.03 0.19 -0.04 2.88 3.07 2jz2A7 ASN 12 HB3 -0.01 -0.01 0.15 -0.04 2.79 2.88 2jz2A7 ASN 12 HD21 0.12 0.02 -0.00 -0.04 7.03 7.13 2jz2A7 ASN 12 HD22 0.09 0.05 -0.07 -0.04 7.74 7.76 2jz2A7 VAL 13 H -0.16 0.20 0.29 -0.55 8.24 8.03 2jz2A7 VAL 13 HA -1.01 0.14 0.37 -0.75 4.13 2.87 2jz2A7 VAL 13 HB -0.25 -0.05 0.08 -0.04 2.12 1.85 2jz2A7 VAL 13 HG13 -0.49 0.01 0.01 -0.04 0.97 0.46 2jz2A7 VAL 13 HG23 -0.48 0.03 0.09 -0.04 0.95 0.56 2jz2A7 ASP 14 H -0.08 -0.03 -0.17 -0.55 8.40 7.57 2jz2A7 ASP 14 HA -0.04 0.11 0.33 -0.75 4.63 4.27 2jz2A7 ASP 14 HB2 -0.02 -0.00 0.08 -0.04 2.71 2.72 2jz2A7 ASP 14 HB3 0.01 -0.06 0.01 -0.04 2.70 2.62 2jz2A7 ASP 15 H 0.02 0.09 -0.56 -0.55 8.40 7.40 2jz2A7 ASP 15 HA 0.09 0.12 0.46 -0.75 4.63 4.55 2jz2A7 ASP 15 HB2 0.16 -0.03 -0.00 -0.04 2.71 2.79 2jz2A7 ASP 15 HB3 0.14 0.11 -0.09 -0.04 2.70 2.81 2jz2A7 THR 16 H 0.07 0.09 0.15 -0.55 8.28 8.05 2jz2A7 THR 16 HA 0.01 0.23 0.56 -0.75 4.39 4.43 2jz2A7 THR 16 HB -0.37 -0.03 0.04 -0.04 4.32 3.92 2jz2A7 THR 16 HG23 -0.16 0.02 0.05 -0.04 1.22 1.08 2jz2A7 TYR 17 H 0.15 -0.02 -0.13 -0.55 8.29 7.74 2jz2A7 TYR 17 HA -0.32 0.20 0.48 -0.75 4.56 4.17 2jz2A7 TYR 17 HB2 0.01 -0.04 0.01 -0.04 3.06 3.00 2jz2A7 TYR 17 HB3 -0.14 0.01 0.11 -0.04 2.98 2.92 2jz2A7 TYR 17 HD2 -0.56 -0.02 -0.02 -0.04 7.15 6.51 2jz2A7 TYR 17 HE2 -0.27 0.01 -0.06 -0.04 6.85 6.49 2jz2A7 TYR 18 H 0.28 0.17 -1.09 -0.55 8.29 7.10 2jz2A7 TYR 18 HA 0.09 0.04 0.34 -0.75 4.56 4.28 2jz2A7 TYR 18 HB2 0.05 0.19 0.03 -0.04 3.06 3.29 2jz2A7 TYR 18 HB3 0.07 0.02 0.03 -0.04 2.98 3.06 2jz2A7 TYR 18 HD2 0.02 0.04 -0.21 -0.04 7.15 6.97 2jz2A7 TYR 18 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.76 2jz2A7 ARG 19 H -0.16 0.46 0.25 -0.55 8.46 8.46 2jz2A7 ARG 19 HA -0.30 0.00 0.32 -0.75 4.34 3.61 2jz2A7 ARG 19 HB2 -0.39 0.32 0.05 -0.04 1.90 1.84 2jz2A7 ARG 19 HB3 -0.32 -0.06 0.17 -0.04 1.80 1.54 2jz2A7 ARG 19 HG2 -0.53 -0.02 0.01 -0.04 1.67 1.09 2jz2A7 ARG 19 HG3 -1.59 -0.02 -0.21 -0.04 1.67 -0.19 2jz2A7 ARG 19 HD2 -0.25 0.03 -0.06 -0.04 3.22 2.90 2jz2A7 ARG 19 HD3 -0.23 -0.02 -0.00 -0.04 3.22 2.92 2jz2A7 PHE 20 H 0.29 0.33 -0.45 -0.55 8.34 7.95 2jz2A7 PHE 20 HA 0.08 0.12 0.73 -0.75 4.62 4.79 2jz2A7 PHE 20 HB2 0.25 0.22 0.08 -0.04 3.15 3.67 2jz2A7 PHE 20 HB3 0.37 -0.02 0.02 -0.04 3.06 3.39 2jz2A7 PHE 20 HD2 0.12 0.02 -0.24 -0.04 7.28 7.15 2jz2A7 PHE 20 HE2 -0.01 0.05 -0.00 -0.04 7.38 7.37 2jz2A7 PHE 20 HZ -0.07 -0.03 -0.03 -0.04 7.32 7.15 2jz2A7 GLU 21 H 0.31 0.16 0.21 -0.55 8.60 8.74 2jz2A7 GLU 21 HA 0.10 0.28 1.09 -0.75 4.29 5.01 2jz2A7 GLU 21 HB2 0.09 -0.04 0.12 -0.04 2.09 2.22 2jz2A7 GLU 21 HB3 0.05 0.02 0.05 -0.04 1.99 2.07 2jz2A7 GLU 21 HG2 0.02 0.03 -0.12 -0.04 2.34 2.23 2jz2A7 GLU 21 HG3 0.02 0.03 -0.20 -0.04 2.34 2.15 2jz2A7 GLY 22 H 0.01 0.61 0.37 -0.55 8.43 8.87 2jz2A7 GLY 22 HA2 -0.06 0.15 0.68 -0.51 4.01 4.27 2jz2A7 GLY 22 HA3 -0.32 0.02 0.26 -0.51 4.01 3.47 2jz2A7 LEU 23 H -0.13 0.34 0.27 -0.55 8.37 8.31 2jz2A7 LEU 23 HA -0.04 0.25 1.01 -0.75 4.35 4.81 2jz2A7 LEU 23 HB2 -0.05 -0.04 0.12 -0.04 1.64 1.63 2jz2A7 LEU 23 HB3 -0.03 0.07 -0.15 -0.04 1.64 1.50 2jz2A7 LEU 23 HG -0.01 0.04 -0.21 -0.04 1.64 1.42 2jz2A7 LEU 23 HD13 -0.01 -0.04 -0.16 -0.04 0.93 0.69 2jz2A7 LEU 23 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.80 2jz2A7 VAL 24 H -0.03 0.80 0.28 -0.55 8.24 8.75 2jz2A7 VAL 24 HA -0.05 0.17 0.49 -0.75 4.13 3.98 2jz2A7 VAL 24 HB -0.00 0.03 0.18 -0.04 2.12 2.28 2jz2A7 VAL 24 HG13 -0.01 -0.05 -0.39 -0.04 0.97 0.48 2jz2A7 VAL 24 HG23 -0.02 0.03 -0.14 -0.04 0.95 0.78 2jz2A7 GLN 25 H -0.05 0.84 0.43 -0.55 8.47 9.14 2jz2A7 GLN 25 HA -0.03 0.12 0.54 -0.75 4.36 4.24 2jz2A7 GLN 25 HB2 -0.05 -0.02 0.10 -0.04 2.15 2.13 2jz2A7 GLN 25 HB3 -0.04 -0.01 0.03 -0.04 2.02 1.96 2jz2A7 GLN 25 HG2 -0.08 0.09 0.06 -0.04 2.40 2.43 2jz2A7 GLN 25 HG3 -0.07 -0.04 -0.02 -0.04 2.39 2.22 2jz2A7 GLN 25 HE21 -0.06 0.23 -0.43 -0.04 6.97 6.67 2jz2A7 GLN 25 HE22 -0.04 -0.01 -0.16 -0.04 7.69 7.43 2jz2A7 ARG 26 H -0.03 0.13 0.04 -0.55 8.46 8.05 2jz2A7 ARG 26 HA -0.00 0.14 0.61 -0.75 4.34 4.33 2jz2A7 ARG 26 HB2 -0.01 0.04 -0.10 -0.04 1.90 1.79 2jz2A7 ARG 26 HB3 -0.01 0.17 -0.07 -0.04 1.80 1.84 2jz2A7 ARG 26 HG2 -0.03 -0.02 -0.20 -0.04 1.67 1.38 2jz2A7 ARG 26 HG3 -0.03 -0.15 0.06 -0.04 1.67 1.52 2jz2A7 ARG 26 HD2 -0.02 0.07 -0.09 -0.04 3.22 3.14 2jz2A7 ARG 26 HD3 -0.03 -0.01 -0.08 -0.04 3.22 3.06 2jz2A7 VAL 27 H 0.01 0.23 0.08 -0.55 8.24 8.01 2jz2A7 VAL 27 HA -0.01 0.09 1.01 -0.75 4.13 4.47 2jz2A7 VAL 27 HB 0.00 0.01 0.12 -0.04 2.12 2.21 2jz2A7 VAL 27 HG13 -0.04 0.05 -0.11 -0.04 0.97 0.83 2jz2A7 VAL 27 HG23 -0.01 -0.00 -0.36 -0.04 0.95 0.53 2jz2A7 SER 28 H -0.01 0.64 0.31 -0.55 8.46 8.85 2jz2A7 SER 28 HA -0.01 0.21 0.84 -0.75 4.49 4.78 2jz2A7 SER 28 HB2 -0.01 -0.03 -0.04 -0.04 3.95 3.83 2jz2A7 SER 28 HB3 -0.01 -0.06 0.09 -0.04 3.93 3.91 2jz2A7 ASP 29 H -0.01 0.16 0.09 -0.55 8.40 8.09 2jz2A7 ASP 29 HA -0.01 0.15 0.59 -0.75 4.63 4.61 2jz2A7 ASP 29 HB2 -0.00 0.02 0.15 -0.04 2.71 2.83 2jz2A7 ASP 29 HB3 -0.00 -0.01 0.25 -0.04 2.70 2.90 2jz2A7 GLY 30 H -0.01 0.58 0.17 -0.55 8.43 8.63 2jz2A7 GLY 30 HA2 -0.01 -0.00 0.34 -0.51 4.01 3.83 2jz2A7 GLY 30 HA3 -0.00 0.22 0.82 -0.51 4.01 4.54 2jz2A7 LYS 31 H -0.00 0.11 -0.39 -0.55 8.42 7.59 2jz2A7 LYS 31 HA 0.03 0.13 1.11 -0.75 4.32 4.83 2jz2A7 LYS 31 HB2 -0.00 -0.06 -0.09 -0.04 1.87 1.67 2jz2A7 LYS 31 HB3 -0.00 0.07 -0.06 -0.04 1.79 1.75 2jz2A7 LYS 31 HG2 0.02 0.00 -0.30 -0.04 1.46 1.15 2jz2A7 LYS 31 HG3 0.01 -0.06 -0.34 -0.04 1.46 1.03 2jz2A7 LYS 31 HD2 -0.01 -0.01 -0.13 -0.04 1.69 1.50 2jz2A7 LYS 31 HD3 -0.02 0.03 -0.20 -0.04 1.68 1.45 2jz2A7 LYS 31 HE2 0.01 -0.02 -0.14 -0.04 2.99 2.79 2jz2A7 LYS 31 HE3 0.00 -0.00 -0.11 -0.04 2.99 2.84 2jz2A7 ALA 32 H 0.04 0.84 0.29 -0.55 8.40 9.02 2jz2A7 ALA 32 HA -0.00 0.19 0.94 -0.75 4.34 4.72 2jz2A7 ALA 32 HB3 0.01 0.01 -0.15 -0.04 1.41 1.24 2jz2A7 ALA 33 H -0.02 0.68 0.25 -0.55 8.40 8.76 2jz2A7 ALA 33 HA -0.05 0.07 0.62 -0.75 4.34 4.22 2jz2A7 ALA 33 HB3 -0.05 -0.01 0.02 -0.04 1.41 1.33 2jz2A7 VAL 34 H -0.03 0.61 0.25 -0.55 8.24 8.52 2jz2A7 VAL 34 HA -0.14 0.12 0.52 -0.75 4.13 3.87 2jz2A7 VAL 34 HB -0.02 0.08 0.09 -0.04 2.12 2.24 2jz2A7 VAL 34 HG13 -0.54 0.01 -0.34 -0.04 0.97 0.06 2jz2A7 VAL 34 HG23 0.11 0.01 -0.17 -0.04 0.95 0.86 2jz2A7 LEU 35 H -0.23 0.61 0.26 -0.55 8.37 8.47 2jz2A7 LEU 35 HA -0.20 0.13 0.92 -0.75 4.35 4.45 2jz2A7 LEU 35 HB2 -0.12 -0.01 0.11 -0.04 1.64 1.58 2jz2A7 LEU 35 HB3 -0.13 -0.05 0.22 -0.04 1.64 1.65 2jz2A7 LEU 35 HG -0.10 0.02 -0.30 -0.04 1.64 1.22 2jz2A7 LEU 35 HD13 -0.11 0.02 -0.08 -0.04 0.93 0.71 2jz2A7 LEU 35 HD23 -0.06 -0.00 -0.06 -0.04 0.89 0.73 2jz2A7 PHE 36 H -0.09 0.80 0.45 -0.55 8.34 8.95 2jz2A7 PHE 36 HA 0.06 0.20 1.01 -0.75 4.62 5.15 2jz2A7 PHE 36 HB2 -0.09 -0.03 0.11 -0.04 3.15 3.10 2jz2A7 PHE 36 HB3 0.28 0.01 -0.00 -0.04 3.06 3.30 2jz2A7 PHE 36 HD2 -0.00 0.05 -0.03 -0.04 7.28 7.26 2jz2A7 PHE 36 HE2 0.03 -0.01 -0.16 -0.04 7.38 7.20 2jz2A7 PHE 36 HZ 0.04 -0.03 -0.13 -0.04 7.32 7.15 2jz2A7 GLU 37 H 0.26 0.28 0.15 -0.55 8.60 8.74 2jz2A7 GLU 37 HA 0.00 0.21 0.98 -0.75 4.29 4.73 2jz2A7 GLU 37 HB2 -0.01 -0.01 -0.26 -0.04 2.09 1.76 2jz2A7 GLU 37 HB3 0.07 -0.01 0.05 -0.04 1.99 2.06 2jz2A7 GLU 37 HG2 0.07 -0.11 -0.18 -0.04 2.34 2.09 2jz2A7 GLU 37 HG3 -0.00 0.10 -0.02 -0.04 2.34 2.38 2jz2A7 ASN 38 H 0.31 0.92 0.03 -0.55 8.53 9.25 2jz2A7 ASN 38 HA 0.23 0.18 0.89 -0.75 4.76 5.31 2jz2A7 ASN 38 HB2 0.49 0.03 -0.16 -0.04 2.88 3.20 2jz2A7 ASN 38 HB3 0.56 -0.06 0.14 -0.04 2.79 3.39 2jz2A7 ASN 38 HD21 0.14 -0.10 0.12 -0.04 7.03 7.15 2jz2A7 ASN 38 HD22 0.05 0.02 0.01 -0.04 7.74 7.78 2jz2A7 GLY 39 H 0.13 0.20 -0.07 -0.55 8.43 8.14 2jz2A7 GLY 39 HA2 0.08 0.06 0.36 -0.51 4.01 3.99 2jz2A7 GLY 39 HA3 0.10 0.02 0.42 -0.51 4.01 4.03 2jz2A7 ASN 40 H 0.13 0.21 0.39 -0.55 8.53 8.71 2jz2A7 ASN 40 HA 0.07 0.13 0.61 -0.75 4.76 4.82 2jz2A7 ASN 40 HB2 0.07 -0.03 0.11 -0.04 2.88 3.00 2jz2A7 ASN 40 HB3 0.12 0.01 0.11 -0.04 2.79 2.99 2jz2A7 ASN 40 HD21 0.08 -0.01 -0.00 -0.04 7.03 7.06 2jz2A7 ASN 40 HD22 0.06 -0.01 0.01 -0.04 7.74 7.76 2jz2A7 TRP 41 H 0.29 0.42 -0.04 -0.55 7.97 8.10 2jz2A7 TRP 41 HA 0.03 0.14 0.68 -0.75 4.62 4.71 2jz2A7 TRP 41 HB2 0.03 -0.01 0.07 -0.04 3.23 3.28 2jz2A7 TRP 41 HB3 0.04 0.03 0.11 -0.04 3.23 3.38 2jz2A7 TRP 41 HD1 0.02 -0.00 0.04 -0.04 7.22 7.24 2jz2A7 TRP 41 HE1 0.02 -0.01 -0.01 -0.04 10.20 10.16 2jz2A7 TRP 41 HE3 0.08 -0.11 -0.29 -0.04 7.59 7.23 2jz2A7 TRP 41 HZ2 0.04 -0.01 -0.10 -0.04 7.44 7.33 2jz2A7 TRP 41 HZ3 0.13 -0.03 -0.29 -0.04 7.13 6.89 2jz2A7 TRP 41 HH2 0.03 -0.01 -0.14 -0.04 7.19 7.02 2jz2A7 ASP 42 H -0.89 0.26 0.22 -0.55 8.40 7.44 2jz2A7 ASP 42 HA -0.61 0.21 0.80 -0.75 4.63 4.28 2jz2A7 ASP 42 HB2 -0.24 0.00 0.08 -0.04 2.71 2.51 2jz2A7 ASP 42 HB3 -0.18 0.07 -0.26 -0.04 2.70 2.28 2jz2A7 LYS 43 H -0.45 0.70 0.32 -0.55 8.42 8.43 2jz2A7 LYS 43 HA -0.29 0.04 0.42 -0.75 4.32 3.74 2jz2A7 LYS 43 HB2 -0.72 -0.03 -0.20 -0.04 1.87 0.87 2jz2A7 LYS 43 HB3 -0.06 -0.03 -0.09 -0.04 1.79 1.56 2jz2A7 LYS 43 HG2 -0.08 -0.04 0.11 -0.04 1.46 1.41 2jz2A7 LYS 43 HG3 -0.26 0.21 0.19 -0.04 1.46 1.57 2jz2A7 LYS 43 HD2 0.61 -0.02 -0.06 -0.04 1.69 2.18 2jz2A7 LYS 43 HD3 0.16 -0.03 -0.05 -0.04 1.68 1.71 2jz2A7 LYS 43 HE2 0.29 0.02 0.01 -0.04 2.99 3.27 2jz2A7 LYS 43 HE3 0.23 -0.02 -0.01 -0.04 2.99 3.15 2jz2A7 LEU 44 H -0.12 0.19 0.09 -0.55 8.37 7.99 2jz2A7 LEU 44 HA -0.10 0.25 1.02 -0.75 4.35 4.77 2jz2A7 LEU 44 HB2 -0.10 0.01 -0.00 -0.04 1.64 1.51 2jz2A7 LEU 44 HB3 -0.08 -0.00 0.17 -0.04 1.64 1.68 2jz2A7 LEU 44 HG -0.08 -0.05 -0.32 -0.04 1.64 1.15 2jz2A7 LEU 44 HD13 -0.09 0.04 -0.31 -0.04 0.93 0.52 2jz2A7 LEU 44 HD23 -0.06 0.00 -0.06 -0.04 0.89 0.72 2jz2A7 VAL 45 H -0.04 0.73 0.20 -0.55 8.24 8.57 2jz2A7 VAL 45 HA -0.16 0.15 0.98 -0.75 4.13 4.34 2jz2A7 VAL 45 HB 0.12 0.01 0.08 -0.04 2.12 2.30 2jz2A7 VAL 45 HG13 -0.62 0.01 -0.12 -0.04 0.97 0.19 2jz2A7 VAL 45 HG23 -0.09 0.01 -0.20 -0.04 0.95 0.63 2jz2A7 THR 46 H -0.21 0.19 0.14 -0.55 8.28 7.84 2jz2A7 THR 46 HA -0.10 0.09 0.77 -0.75 4.39 4.39 2jz2A7 THR 46 HB -0.12 0.00 0.04 -0.04 4.32 4.21 2jz2A7 THR 46 HG23 -0.04 0.00 -0.30 -0.04 1.22 0.84 2jz2A7 PHE 47 H 0.07 0.73 0.41 -0.55 8.34 9.00 2jz2A7 PHE 47 HA 0.02 0.18 0.87 -0.75 4.62 4.94 2jz2A7 PHE 47 HB2 0.02 0.06 0.02 -0.04 3.15 3.21 2jz2A7 PHE 47 HB3 0.04 -0.10 0.13 -0.04 3.06 3.09 2jz2A7 PHE 47 HD2 0.05 -0.01 -0.02 -0.04 7.28 7.26 2jz2A7 PHE 47 HE2 0.24 -0.01 -0.07 -0.04 7.38 7.50 2jz2A7 PHE 47 HZ -0.05 -0.04 -0.07 -0.04 7.32 7.12 2jz2A7 ARG 48 H 0.23 0.12 0.17 -0.55 8.46 8.43 2jz2A7 ARG 48 HA 0.06 0.27 1.02 -0.75 4.34 4.93 2jz2A7 ARG 48 HB2 0.08 -0.05 0.11 -0.04 1.90 1.99 2jz2A7 ARG 48 HB3 0.04 0.01 0.19 -0.04 1.80 2.00 2jz2A7 ARG 48 HG2 0.04 0.08 -0.06 -0.04 1.67 1.69 2jz2A7 ARG 48 HG3 0.07 -0.06 -0.10 -0.04 1.67 1.54 2jz2A7 ARG 48 HD2 0.04 0.04 -0.03 -0.04 3.22 3.23 2jz2A7 ARG 48 HD3 0.06 -0.02 0.00 -0.04 3.22 3.22 2jz2A7 LEU 49 H 0.02 0.58 0.34 -0.55 8.37 8.77 2jz2A7 LEU 49 HA 0.01 0.10 0.30 -0.75 4.35 4.01 2jz2A7 LEU 49 HB2 -0.01 0.00 0.11 -0.04 1.64 1.71 2jz2A7 LEU 49 HB3 -0.02 0.06 0.06 -0.04 1.64 1.69 2jz2A7 LEU 49 HG -0.00 0.15 -0.37 -0.04 1.64 1.37 2jz2A7 LEU 49 HD13 -0.04 0.02 -0.02 -0.04 0.93 0.85 2jz2A7 LEU 49 HD23 -0.02 0.01 -0.23 -0.04 0.89 0.60 2jz2A7 SER 50 H 0.02 0.03 -0.10 -0.55 8.46 7.86 2jz2A7 SER 50 HA 0.00 0.26 0.68 -0.75 4.49 4.68 2jz2A7 SER 50 HB2 0.01 0.04 0.09 -0.04 3.95 4.05 2jz2A7 SER 50 HB3 0.01 0.04 0.08 -0.04 3.93 4.01 2jz2A7 GLU 51 H 0.04 0.14 -0.58 -0.55 8.60 7.65 2jz2A7 GLU 51 HA 0.02 0.18 0.72 -0.75 4.29 4.45 2jz2A7 GLU 51 HB2 0.09 0.09 0.10 -0.04 2.09 2.32 2jz2A7 GLU 51 HB3 0.03 -0.07 0.15 -0.04 1.99 2.07 2jz2A7 GLU 51 HG2 0.05 0.07 -0.06 -0.04 2.34 2.36 2jz2A7 GLU 51 HG3 0.06 -0.10 -0.07 -0.04 2.34 2.19 2jz2A7 LEU 52 H 0.01 0.21 -0.31 -0.55 8.37 7.74 2jz2A7 LEU 52 HA -0.01 0.05 1.01 -0.75 4.35 4.64 2jz2A7 LEU 52 HB2 0.01 0.03 -0.06 -0.04 1.64 1.57 2jz2A7 LEU 52 HB3 -0.01 0.04 -0.08 -0.04 1.64 1.55 2jz2A7 LEU 52 HG 0.02 -0.02 -0.28 -0.04 1.64 1.32 2jz2A7 LEU 52 HD13 0.09 -0.01 -0.21 -0.04 0.93 0.76 2jz2A7 LEU 52 HD23 -0.17 0.00 -0.20 -0.04 0.89 0.48 2jz2A7 GLU 53 H 0.00 0.51 0.30 -0.55 8.60 8.87 2jz2A7 GLU 53 HA -0.00 0.24 0.91 -0.75 4.29 4.69 2jz2A7 GLU 53 HB2 0.00 0.06 0.06 -0.04 2.09 2.17 2jz2A7 GLU 53 HB3 0.01 -0.00 -0.00 -0.04 1.99 1.95 2jz2A7 GLU 53 HG2 0.01 0.10 0.06 -0.04 2.34 2.47 2jz2A7 GLU 53 HG3 0.01 -0.07 -0.18 -0.04 2.34 2.05 2jz2A7 ALA 54 H -0.01 0.19 0.11 -0.55 8.40 8.14 2jz2A7 ALA 54 HA -0.01 0.05 0.73 -0.75 4.34 4.36 2jz2A7 ALA 54 HB3 -0.02 0.02 0.01 -0.04 1.41 1.38 2jz2A7 VAL 55 H 0.01 0.51 0.41 -0.55 8.24 8.61 2jz2A7 VAL 55 HA 0.01 0.13 0.77 -0.75 4.13 4.29 2jz2A7 VAL 55 HB 0.01 0.04 -0.02 -0.04 2.12 2.11 2jz2A7 VAL 55 HG13 0.01 -0.10 0.06 -0.04 0.97 0.90 2jz2A7 VAL 55 HG23 0.01 0.01 -0.18 -0.04 0.95 0.74 2jz2A7 LYS 56 H 0.01 0.04 0.07 -0.55 8.42 7.99 2jz2A7 LYS 56 HA 0.02 0.00 0.42 -0.75 4.32 4.01 2jz2A7 LYS 56 HB2 0.02 -0.12 -0.06 -0.04 1.87 1.66 2jz2A7 LYS 56 HB3 0.03 0.25 0.26 -0.04 1.79 2.29 2jz2A7 LYS 56 HG2 0.02 0.13 -0.14 -0.04 1.46 1.43 2jz2A7 LYS 56 HG3 0.01 -0.03 0.03 -0.04 1.46 1.44 2jz2A7 LYS 56 HD2 0.01 -0.07 0.04 -0.04 1.69 1.63 2jz2A7 LYS 56 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 2jz2A7 LYS 56 HE2 0.00 0.02 -0.03 -0.04 2.99 2.95 2jz2A7 LYS 56 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 2jz2A7 PRO 57 HA 0.02 0.01 0.32 -0.51 4.44 4.28 2jz2A7 PRO 57 HB2 0.02 0.16 -0.04 -0.04 2.28 2.38 2jz2A7 PRO 57 HB3 0.03 -0.02 0.09 -0.04 2.02 2.07 2jz2A7 PRO 57 HG2 0.01 0.05 0.07 -0.04 2.03 2.11 2jz2A7 PRO 57 HG3 0.02 0.01 0.07 -0.04 2.03 2.09 2jz2A7 PRO 57 HD2 0.01 0.07 0.21 -0.04 3.68 3.93 2jz2A7 PRO 57 HD3 0.02 0.06 0.17 -0.04 3.65 3.86 2jz2A7 ILE 58 H 0.03 0.04 0.13 -0.55 8.25 7.90 2jz2A7 ILE 58 HA 0.02 0.12 0.48 -0.75 4.18 4.05 2jz2A7 ILE 58 HB 0.02 -0.04 -0.08 -0.04 1.89 1.75 2jz2A7 ILE 58 HG12 0.07 0.12 0.03 -0.04 1.49 1.67 2jz2A7 ILE 58 HG13 0.04 -0.06 0.10 -0.04 1.21 1.24 2jz2A7 ILE 58 HG23 0.03 0.01 0.03 -0.04 0.93 0.97 2jz2A7 ILE 58 HD13 0.05 0.00 -0.00 -0.04 0.88 0.89 2jz2A7 LEU 59 H -0.02 0.12 0.11 -0.55 8.37 8.04 2jz2A7 LEU 59 HA -0.05 0.14 0.59 -0.75 4.35 4.28 2jz2A7 LEU 59 HB2 -0.05 0.02 0.10 -0.04 1.64 1.67 2jz2A7 LEU 59 HB3 -0.06 -0.04 0.17 -0.04 1.64 1.67 2jz2A7 LEU 59 HG -0.07 -0.03 0.00 -0.04 1.64 1.50 2jz2A7 LEU 59 HD13 -0.13 0.00 -0.25 -0.04 0.93 0.51 2jz2A7 LEU 59 HD23 -0.08 0.02 0.03 -0.04 0.89 0.82 2jz2A7 GLU 60 H -0.08 0.34 0.20 -0.55 8.60 8.51 2jz2A7 GLU 60 HA -0.18 0.10 0.39 -0.75 4.29 3.86 2jz2A7 GLU 60 HB2 -0.01 0.03 -0.35 -0.04 2.09 1.72 2jz2A7 GLU 60 HB3 0.00 -0.01 -0.11 -0.04 1.99 1.83 2jz2A7 GLU 60 HG2 -0.00 0.12 0.09 -0.04 2.34 2.50 2jz2A7 GLU 60 HG3 0.03 0.01 -0.00 -0.04 2.34 2.34 2jz2A7 HIS 61 H 0.03 0.11 0.10 -0.55 8.41 8.11 2jz2A7 HIS 61 HA -0.17 0.17 0.71 -0.75 4.63 4.58 2jz2A7 HIS 61 HB2 0.02 -0.08 0.23 -0.04 3.26 3.39 2jz2A7 HIS 61 HB3 -0.03 0.03 0.06 -0.04 3.20 3.21 2jz2A7 HIS 61 HD2 -0.02 0.02 -0.01 -0.04 6.97 6.91 2jz2A7 HIS 61 HE1 0.00 0.01 -0.00 -0.04 7.75 7.72 2jz2A7 HIS 62 H 0.17 0.18 0.19 -0.55 8.41 8.41 2jz2A7 HIS 62 HA 0.00 0.17 0.57 -0.75 4.63 4.62 2jz2A7 HIS 62 HB2 0.02 -0.05 -0.06 -0.04 3.26 3.13 2jz2A7 HIS 62 HB3 -0.11 0.06 0.10 -0.04 3.20 3.21 2jz2A7 HIS 62 HD2 -0.07 -0.03 0.10 -0.04 6.97 6.92 2jz2A7 HIS 62 HE1 0.02 -0.03 -0.03 -0.04 7.75 7.66 2jz2A7 HIS 63 H -0.21 0.16 0.13 -0.55 8.41 7.95 2jz2A7 HIS 63 HA 0.05 0.17 0.94 -0.75 4.63 5.05 2jz2A7 HIS 63 HB2 0.03 0.05 0.09 -0.04 3.26 3.38 2jz2A7 HIS 63 HB3 0.04 0.00 -0.00 -0.04 3.20 3.20 2jz2A7 HIS 63 HD2 -0.11 0.20 -0.36 -0.04 6.97 6.66 2jz2A7 HIS 63 HE1 0.04 0.01 -0.01 -0.04 7.75 7.75 2jz2A7 HIS 64 H 0.13 0.11 0.14 -0.55 8.41 8.25 2jz2A7 HIS 64 HA -0.04 0.09 0.58 -0.75 4.63 4.51 2jz2A7 HIS 64 HB2 -0.03 0.02 0.08 -0.04 3.26 3.29 2jz2A7 HIS 64 HB3 -0.21 0.03 0.11 -0.04 3.20 3.09 2jz2A7 HIS 64 HD2 0.02 -0.02 -0.36 -0.04 6.97 6.56 2jz2A7 HIS 64 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.71 2jz2A7 HIS 65 H -0.10 0.07 0.15 -0.55 8.41 7.99 2jz2A7 HIS 65 HA -0.09 0.10 0.50 -0.75 4.63 4.39 2jz2A7 HIS 65 HB2 -0.00 0.01 0.08 -0.04 3.26 3.31 2jz2A7 HIS 65 HB3 -0.02 0.03 0.12 -0.04 3.20 3.29 2jz2A7 HIS 65 HD2 0.04 -0.06 -0.32 -0.04 6.97 6.59 2jz2A7 HIS 65 HE1 -0.03 0.01 0.01 -0.04 7.75 7.70 2jz2A7 HIS 66 H 0.08 0.16 0.07 -0.55 8.41 8.17 2jz2A7 HIS 66 HA 0.08 0.26 0.65 -0.75 4.63 4.87 2jz2A7 HIS 66 HB2 0.07 -0.01 0.09 -0.04 3.26 3.37 2jz2A7 HIS 66 HB3 0.05 0.02 0.06 -0.04 3.20 3.28 2jz2A7 HIS 66 HD2 0.03 0.06 -0.20 -0.04 6.97 6.81 2jz2A7 HIS 66 HE1 -0.09 -0.01 -0.02 -0.04 7.75 7.58