============================================================================= 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 9.039 -7.462 0.827 -99.200 -91.000 TYR 17 0.840 -5.426 11.399 -2.163 -99.200 -91.000 TYR 18 0.840 -5.423 8.358 8.761 -99.200 -91.000 PHE 20 1.000 -8.688 8.303 -0.045 -99.200 -91.000 PHE 36 1.000 -3.231 7.197 -2.990 -99.200 -91.000 TRP 41 1.040 -8.767 10.176 -9.085 -99.200 -91.000 TRP6 41 1.020 -7.768 9.400 -7.093 -99.200 -91.000 PHE 47 1.000 1.588 9.533 0.110 -99.200 -91.000 HIS 61 0.900 -3.670 -17.923 3.995 -99.200 -91.000 HIS 62 0.900 1.353 -16.574 10.568 -99.200 -91.000 HIS 63 0.900 -4.852 -22.945 12.716 -99.200 -91.000 HIS 64 0.900 -5.879 -16.716 14.545 -99.200 -91.000 HIS 65 0.900 0.414 -16.925 19.730 -99.200 -91.000 HIS 66 0.900 -5.649 -17.708 23.095 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz2A6 MET 1 HA -0.23 -0.10 0.19 -0.75 4.52 3.63 2jz2A6 MET 1 HB2 -0.08 -0.02 0.05 -0.04 2.15 2.06 2jz2A6 MET 1 HB3 -0.08 0.00 0.12 -0.04 2.03 2.03 2jz2A6 MET 1 HG2 -0.50 0.01 -0.24 -0.04 2.63 1.85 2jz2A6 MET 1 HG3 -0.32 -0.01 -0.07 -0.04 2.56 2.12 2jz2A6 MET 1 HE3 0.04 -0.00 -0.00 -0.04 2.10 2.09 2jz2A6 ILE 2 H -0.30 0.12 0.08 -0.55 8.25 7.59 2jz2A6 ILE 2 HA -0.20 0.22 0.91 -0.75 4.18 4.36 2jz2A6 ILE 2 HB -0.10 -0.09 -0.04 -0.04 1.89 1.61 2jz2A6 ILE 2 HG12 -0.06 0.07 -0.18 -0.04 1.49 1.28 2jz2A6 ILE 2 HG13 -0.09 0.03 -0.28 -0.04 1.21 0.83 2jz2A6 ILE 2 HG23 -0.03 0.01 -0.19 -0.04 0.93 0.68 2jz2A6 ILE 2 HD13 -0.03 0.01 -0.16 -0.04 0.88 0.66 2jz2A6 PHE 3 H 0.00 0.22 0.10 -0.55 8.34 8.10 2jz2A6 PHE 3 HA 0.00 0.19 0.89 -0.75 4.62 4.94 2jz2A6 PHE 3 HB2 0.00 0.00 -0.02 -0.04 3.15 3.09 2jz2A6 PHE 3 HB3 -0.00 0.09 0.02 -0.04 3.06 3.13 2jz2A6 PHE 3 HD2 0.00 0.03 -0.05 -0.04 7.28 7.23 2jz2A6 PHE 3 HE2 0.00 -0.01 -0.07 -0.04 7.38 7.26 2jz2A6 PHE 3 HZ 0.00 -0.02 -0.07 -0.04 7.32 7.19 2jz2A6 PRO 4 HA 0.04 0.02 0.29 -0.51 4.44 4.27 2jz2A6 PRO 4 HB2 0.04 0.06 0.02 -0.04 2.28 2.36 2jz2A6 PRO 4 HB3 0.03 0.09 -0.14 -0.04 2.02 1.96 2jz2A6 PRO 4 HG2 0.06 0.07 0.11 -0.04 2.03 2.23 2jz2A6 PRO 4 HG3 0.05 -0.16 0.06 -0.04 2.03 1.94 2jz2A6 PRO 4 HD2 0.18 0.13 0.19 -0.04 3.68 4.15 2jz2A6 PRO 4 HD3 0.18 0.15 0.21 -0.04 3.65 4.15 2jz2A6 GLY 5 H 0.02 0.74 0.28 -0.55 8.43 8.92 2jz2A6 GLY 5 HA2 0.01 0.00 0.34 -0.51 4.01 3.85 2jz2A6 GLY 5 HA3 0.02 0.15 0.81 -0.51 4.01 4.48 2jz2A6 ALA 6 H 0.05 0.27 -0.13 -0.55 8.40 8.04 2jz2A6 ALA 6 HA 0.04 0.12 0.60 -0.75 4.34 4.35 2jz2A6 ALA 6 HB3 0.08 0.04 0.07 -0.04 1.41 1.56 2jz2A6 THR 7 H 0.03 0.19 0.21 -0.55 8.28 8.16 2jz2A6 THR 7 HA 0.00 0.21 0.93 -0.75 4.39 4.77 2jz2A6 THR 7 HB 0.02 -0.04 0.12 -0.04 4.32 4.37 2jz2A6 THR 7 HG23 0.02 0.00 -0.06 -0.04 1.22 1.14 2jz2A6 VAL 8 H -0.01 0.89 0.47 -0.55 8.24 9.03 2jz2A6 VAL 8 HA -0.00 0.21 1.13 -0.75 4.13 4.71 2jz2A6 VAL 8 HB -0.01 -0.00 -0.14 -0.04 2.12 1.92 2jz2A6 VAL 8 HG13 -0.01 -0.01 -0.32 -0.04 0.97 0.59 2jz2A6 VAL 8 HG23 -0.04 -0.02 -0.20 -0.04 0.95 0.65 2jz2A6 ARG 9 H -0.01 0.74 0.36 -0.55 8.46 9.00 2jz2A6 ARG 9 HA 0.04 0.40 1.14 -0.75 4.34 5.17 2jz2A6 ARG 9 HB2 -0.01 -0.01 -0.03 -0.04 1.90 1.81 2jz2A6 ARG 9 HB3 -0.03 -0.03 0.08 -0.04 1.80 1.78 2jz2A6 ARG 9 HG2 -0.11 0.01 -0.23 -0.04 1.67 1.30 2jz2A6 ARG 9 HG3 -0.04 0.10 -0.15 -0.04 1.67 1.53 2jz2A6 ARG 9 HD2 -0.10 -0.02 -0.09 -0.04 3.22 2.97 2jz2A6 ARG 9 HD3 -0.18 -0.02 -0.04 -0.04 3.22 2.94 2jz2A6 VAL 10 H 0.09 0.51 0.25 -0.55 8.24 8.54 2jz2A6 VAL 10 HA -0.09 0.09 0.70 -0.75 4.13 4.08 2jz2A6 VAL 10 HB 0.14 0.23 0.30 -0.04 2.12 2.75 2jz2A6 VAL 10 HG13 -0.28 -0.02 -0.09 -0.04 0.97 0.54 2jz2A6 VAL 10 HG23 0.20 0.01 -0.01 -0.04 0.95 1.11 2jz2A6 THR 11 H -0.02 0.42 0.29 -0.55 8.28 8.42 2jz2A6 THR 11 HA 0.18 0.14 0.73 -0.75 4.39 4.69 2jz2A6 THR 11 HB 0.12 -0.02 0.05 -0.04 4.32 4.43 2jz2A6 THR 11 HG23 0.03 0.01 -0.12 -0.04 1.22 1.10 2jz2A6 ASN 12 H -0.01 0.09 -0.11 -0.55 8.53 7.96 2jz2A6 ASN 12 HA 0.04 0.05 0.61 -0.75 4.76 4.70 2jz2A6 ASN 12 HB2 -0.10 0.08 0.17 -0.04 2.88 3.00 2jz2A6 ASN 12 HB3 -0.18 0.00 0.11 -0.04 2.79 2.68 2jz2A6 ASN 12 HD21 0.05 0.06 0.06 -0.04 7.03 7.16 2jz2A6 ASN 12 HD22 0.09 0.03 0.02 -0.04 7.74 7.84 2jz2A6 VAL 13 H 0.00 0.18 0.24 -0.55 8.24 8.10 2jz2A6 VAL 13 HA -0.10 0.23 0.55 -0.75 4.13 4.05 2jz2A6 VAL 13 HB -0.10 -0.03 0.04 -0.04 2.12 1.98 2jz2A6 VAL 13 HG13 -0.23 0.01 0.05 -0.04 0.97 0.75 2jz2A6 VAL 13 HG23 -0.32 0.04 0.01 -0.04 0.95 0.63 2jz2A6 ASP 14 H 0.02 -0.06 -0.13 -0.55 8.40 7.69 2jz2A6 ASP 14 HA 0.01 0.11 0.46 -0.75 4.63 4.46 2jz2A6 ASP 14 HB2 0.04 0.00 0.08 -0.04 2.71 2.79 2jz2A6 ASP 14 HB3 0.07 -0.07 0.04 -0.04 2.70 2.70 2jz2A6 ASP 15 H 0.08 0.02 -0.34 -0.55 8.40 7.61 2jz2A6 ASP 15 HA 0.08 0.25 0.81 -0.75 4.63 5.01 2jz2A6 ASP 15 HB2 0.23 0.01 -0.04 -0.04 2.71 2.87 2jz2A6 ASP 15 HB3 0.23 0.02 -0.06 -0.04 2.70 2.84 2jz2A6 THR 16 H 0.02 0.11 0.11 -0.55 8.28 7.98 2jz2A6 THR 16 HA 0.00 0.23 0.42 -0.75 4.39 4.29 2jz2A6 THR 16 HB -0.32 -0.01 0.02 -0.04 4.32 3.96 2jz2A6 THR 16 HG23 -0.08 0.02 0.06 -0.04 1.22 1.18 2jz2A6 TYR 17 H 0.10 -0.02 -0.24 -0.55 8.29 7.58 2jz2A6 TYR 17 HA -0.43 0.18 0.37 -0.75 4.56 3.92 2jz2A6 TYR 17 HB2 -0.07 -0.04 0.03 -0.04 3.06 2.94 2jz2A6 TYR 17 HB3 -0.34 -0.01 0.13 -0.04 2.98 2.73 2jz2A6 TYR 17 HD2 -1.07 -0.02 -0.03 -0.04 7.15 5.99 2jz2A6 TYR 17 HE2 -0.37 0.01 -0.07 -0.04 6.85 6.38 2jz2A6 TYR 18 H 0.27 0.22 -1.07 -0.55 8.29 7.16 2jz2A6 TYR 18 HA 0.11 0.15 0.50 -0.75 4.56 4.58 2jz2A6 TYR 18 HB2 0.05 0.16 -0.03 -0.04 3.06 3.19 2jz2A6 TYR 18 HB3 0.07 -0.00 0.02 -0.04 2.98 3.03 2jz2A6 TYR 18 HD2 0.02 -0.03 -0.32 -0.04 7.15 6.78 2jz2A6 TYR 18 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 2jz2A6 ARG 19 H -0.47 0.51 0.27 -0.55 8.46 8.23 2jz2A6 ARG 19 HA -0.29 -0.01 0.31 -0.75 4.34 3.59 2jz2A6 ARG 19 HB2 -0.11 0.29 -0.03 -0.04 1.90 2.02 2jz2A6 ARG 19 HB3 -0.17 -0.05 0.23 -0.04 1.80 1.77 2jz2A6 ARG 19 HG2 -0.31 -0.02 0.02 -0.04 1.67 1.32 2jz2A6 ARG 19 HG3 -0.60 -0.02 -0.15 -0.04 1.67 0.86 2jz2A6 ARG 19 HD2 0.02 0.02 -0.04 -0.04 3.22 3.18 2jz2A6 ARG 19 HD3 -0.07 -0.02 0.01 -0.04 3.22 3.10 2jz2A6 PHE 20 H 0.30 0.23 -0.25 -0.55 8.34 8.08 2jz2A6 PHE 20 HA 0.12 0.18 0.90 -0.75 4.62 5.06 2jz2A6 PHE 20 HB2 0.34 0.21 0.07 -0.04 3.15 3.73 2jz2A6 PHE 20 HB3 0.48 -0.03 -0.06 -0.04 3.06 3.41 2jz2A6 PHE 20 HD2 0.20 0.04 -0.29 -0.04 7.28 7.19 2jz2A6 PHE 20 HE2 -0.04 0.05 -0.04 -0.04 7.38 7.32 2jz2A6 PHE 20 HZ -0.16 -0.03 -0.05 -0.04 7.32 7.04 2jz2A6 GLU 21 H 0.29 0.18 0.18 -0.55 8.60 8.70 2jz2A6 GLU 21 HA 0.10 0.21 0.87 -0.75 4.29 4.73 2jz2A6 GLU 21 HB2 0.11 -0.00 0.18 -0.04 2.09 2.35 2jz2A6 GLU 21 HB3 0.06 0.02 0.03 -0.04 1.99 2.06 2jz2A6 GLU 21 HG2 0.03 -0.01 0.03 -0.04 2.34 2.35 2jz2A6 GLU 21 HG3 0.03 -0.00 0.02 -0.04 2.34 2.34 2jz2A6 GLY 22 H 0.03 0.84 0.44 -0.55 8.43 9.18 2jz2A6 GLY 22 HA2 -0.06 0.27 1.03 -0.51 4.01 4.74 2jz2A6 GLY 22 HA3 -0.31 -0.08 0.15 -0.51 4.01 3.27 2jz2A6 LEU 23 H -0.13 0.68 0.32 -0.55 8.37 8.70 2jz2A6 LEU 23 HA -0.03 0.26 1.09 -0.75 4.35 4.91 2jz2A6 LEU 23 HB2 -0.02 -0.01 -0.05 -0.04 1.64 1.52 2jz2A6 LEU 23 HB3 -0.04 -0.05 0.10 -0.04 1.64 1.61 2jz2A6 LEU 23 HG -0.00 0.10 -0.32 -0.04 1.64 1.37 2jz2A6 LEU 23 HD13 -0.00 -0.00 -0.06 -0.04 0.93 0.83 2jz2A6 LEU 23 HD23 -0.01 -0.00 -0.29 -0.04 0.89 0.55 2jz2A6 VAL 24 H -0.02 0.73 0.21 -0.55 8.24 8.61 2jz2A6 VAL 24 HA -0.05 0.11 0.40 -0.75 4.13 3.84 2jz2A6 VAL 24 HB 0.01 -0.01 0.19 -0.04 2.12 2.27 2jz2A6 VAL 24 HG13 -0.00 -0.04 -0.40 -0.04 0.97 0.49 2jz2A6 VAL 24 HG23 -0.01 0.03 -0.14 -0.04 0.95 0.78 2jz2A6 GLN 25 H -0.05 0.89 0.49 -0.55 8.47 9.26 2jz2A6 GLN 25 HA -0.02 0.11 0.57 -0.75 4.36 4.26 2jz2A6 GLN 25 HB2 -0.04 -0.05 0.15 -0.04 2.15 2.17 2jz2A6 GLN 25 HB3 -0.03 -0.02 0.05 -0.04 2.02 1.98 2jz2A6 GLN 25 HG2 -0.07 0.11 0.11 -0.04 2.40 2.51 2jz2A6 GLN 25 HG3 -0.06 -0.06 -0.01 -0.04 2.39 2.21 2jz2A6 GLN 25 HE21 -0.05 0.29 -0.23 -0.04 6.97 6.94 2jz2A6 GLN 25 HE22 -0.04 -0.02 -0.10 -0.04 7.69 7.49 2jz2A6 ARG 26 H -0.02 0.18 0.13 -0.55 8.46 8.19 2jz2A6 ARG 26 HA 0.01 0.13 0.50 -0.75 4.34 4.23 2jz2A6 ARG 26 HB2 -0.00 0.05 0.04 -0.04 1.90 1.95 2jz2A6 ARG 26 HB3 -0.01 0.17 -0.22 -0.04 1.80 1.70 2jz2A6 ARG 26 HG2 -0.02 -0.07 -0.11 -0.04 1.67 1.42 2jz2A6 ARG 26 HG3 -0.01 -0.07 -0.36 -0.04 1.67 1.19 2jz2A6 ARG 26 HD2 -0.02 -0.02 -0.14 -0.04 3.22 3.00 2jz2A6 ARG 26 HD3 -0.01 0.06 -0.13 -0.04 3.22 3.10 2jz2A6 VAL 27 H 0.01 0.24 0.14 -0.55 8.24 8.08 2jz2A6 VAL 27 HA -0.00 0.18 1.04 -0.75 4.13 4.60 2jz2A6 VAL 27 HB 0.02 -0.00 0.14 -0.04 2.12 2.24 2jz2A6 VAL 27 HG13 -0.02 0.00 -0.12 -0.04 0.97 0.80 2jz2A6 VAL 27 HG23 0.00 0.04 -0.24 -0.04 0.95 0.72 2jz2A6 SER 28 H -0.00 0.77 0.02 -0.55 8.46 8.70 2jz2A6 SER 28 HA 0.00 0.19 0.96 -0.75 4.49 4.88 2jz2A6 SER 28 HB2 -0.01 -0.01 -0.20 -0.04 3.95 3.69 2jz2A6 SER 28 HB3 -0.01 -0.03 0.02 -0.04 3.93 3.88 2jz2A6 ASP 29 H 0.00 0.21 -0.05 -0.55 8.40 8.01 2jz2A6 ASP 29 HA 0.00 0.03 0.37 -0.75 4.63 4.28 2jz2A6 ASP 29 HB2 0.00 0.07 -0.10 -0.04 2.71 2.64 2jz2A6 ASP 29 HB3 0.00 0.03 0.10 -0.04 2.70 2.79 2jz2A6 GLY 30 H -0.01 0.12 -0.01 -0.55 8.43 7.99 2jz2A6 GLY 30 HA2 -0.00 -0.02 0.39 -0.51 4.01 3.87 2jz2A6 GLY 30 HA3 0.00 0.21 0.67 -0.51 4.01 4.38 2jz2A6 LYS 31 H 0.00 0.48 -0.70 -0.55 8.42 7.66 2jz2A6 LYS 31 HA 0.03 0.13 1.07 -0.75 4.32 4.80 2jz2A6 LYS 31 HB2 0.00 0.18 0.01 -0.04 1.87 2.02 2jz2A6 LYS 31 HB3 -0.00 -0.04 -0.10 -0.04 1.79 1.61 2jz2A6 LYS 31 HG2 0.04 -0.03 -0.39 -0.04 1.46 1.03 2jz2A6 LYS 31 HG3 0.02 -0.01 -0.17 -0.04 1.46 1.25 2jz2A6 LYS 31 HD2 -0.01 -0.01 -0.11 -0.04 1.69 1.53 2jz2A6 LYS 31 HD3 -0.02 -0.00 -0.31 -0.04 1.68 1.31 2jz2A6 LYS 31 HE2 0.03 -0.12 -0.21 -0.04 2.99 2.65 2jz2A6 LYS 31 HE3 0.01 -0.03 -0.09 -0.04 2.99 2.84 2jz2A6 ALA 32 H 0.03 0.86 0.25 -0.55 8.40 9.00 2jz2A6 ALA 32 HA -0.00 0.14 0.83 -0.75 4.34 4.55 2jz2A6 ALA 32 HB3 0.01 0.01 -0.17 -0.04 1.41 1.21 2jz2A6 ALA 33 H -0.02 0.65 0.23 -0.55 8.40 8.71 2jz2A6 ALA 33 HA -0.06 0.07 0.55 -0.75 4.34 4.14 2jz2A6 ALA 33 HB3 -0.05 -0.01 0.04 -0.04 1.41 1.35 2jz2A6 VAL 34 H -0.08 0.67 0.26 -0.55 8.24 8.53 2jz2A6 VAL 34 HA -0.14 0.10 0.50 -0.75 4.13 3.83 2jz2A6 VAL 34 HB -0.15 0.07 0.18 -0.04 2.12 2.19 2jz2A6 VAL 34 HG13 -0.52 -0.01 -0.31 -0.04 0.97 0.09 2jz2A6 VAL 34 HG23 0.07 0.02 -0.14 -0.04 0.95 0.86 2jz2A6 LEU 35 H -0.18 0.69 0.29 -0.55 8.37 8.63 2jz2A6 LEU 35 HA -0.18 0.25 1.07 -0.75 4.35 4.73 2jz2A6 LEU 35 HB2 -0.10 -0.03 0.11 -0.04 1.64 1.57 2jz2A6 LEU 35 HB3 -0.10 0.00 0.24 -0.04 1.64 1.74 2jz2A6 LEU 35 HG -0.09 0.13 -0.15 -0.04 1.64 1.48 2jz2A6 LEU 35 HD13 -0.12 0.01 -0.15 -0.04 0.93 0.63 2jz2A6 LEU 35 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.75 2jz2A6 PHE 36 H -0.07 0.82 0.43 -0.55 8.34 8.97 2jz2A6 PHE 36 HA 0.07 0.21 0.81 -0.75 4.62 4.95 2jz2A6 PHE 36 HB2 -0.24 -0.08 0.08 -0.04 3.15 2.87 2jz2A6 PHE 36 HB3 0.33 0.03 -0.03 -0.04 3.06 3.35 2jz2A6 PHE 36 HD2 0.02 0.07 -0.11 -0.04 7.28 7.22 2jz2A6 PHE 36 HE2 0.05 -0.01 -0.10 -0.04 7.38 7.28 2jz2A6 PHE 36 HZ 0.31 -0.03 -0.07 -0.04 7.32 7.49 2jz2A6 GLU 37 H 0.33 0.37 0.23 -0.55 8.60 8.99 2jz2A6 GLU 37 HA 0.12 0.22 0.94 -0.75 4.29 4.81 2jz2A6 GLU 37 HB2 0.06 0.03 -0.15 -0.04 2.09 1.99 2jz2A6 GLU 37 HB3 0.12 0.02 0.15 -0.04 1.99 2.24 2jz2A6 GLU 37 HG2 0.07 0.07 0.04 -0.04 2.34 2.48 2jz2A6 GLU 37 HG3 0.05 0.01 -0.01 -0.04 2.34 2.34 2jz2A6 ASN 38 H 0.32 0.62 0.06 -0.55 8.53 8.98 2jz2A6 ASN 38 HA 0.25 0.19 0.80 -0.75 4.76 5.24 2jz2A6 ASN 38 HB2 0.62 0.01 -0.20 -0.04 2.88 3.26 2jz2A6 ASN 38 HB3 0.67 -0.03 0.04 -0.04 2.79 3.43 2jz2A6 ASN 38 HD21 -0.10 -0.03 0.02 -0.04 7.03 6.88 2jz2A6 ASN 38 HD22 -0.00 0.01 0.04 -0.04 7.74 7.75 2jz2A6 GLY 39 H 0.15 0.18 -0.07 -0.55 8.43 8.15 2jz2A6 GLY 39 HA2 0.09 0.05 0.34 -0.51 4.01 3.99 2jz2A6 GLY 39 HA3 0.12 0.12 0.93 -0.51 4.01 4.66 2jz2A6 ASN 40 H 0.14 0.17 0.16 -0.55 8.53 8.46 2jz2A6 ASN 40 HA 0.08 0.19 0.80 -0.75 4.76 5.07 2jz2A6 ASN 40 HB2 0.07 0.01 0.07 -0.04 2.88 2.99 2jz2A6 ASN 40 HB3 0.12 -0.02 0.12 -0.04 2.79 2.97 2jz2A6 ASN 40 HD21 0.05 0.02 0.06 -0.04 7.03 7.11 2jz2A6 ASN 40 HD22 0.04 -0.01 0.01 -0.04 7.74 7.74 2jz2A6 TRP 41 H 0.32 0.04 -0.06 -0.55 7.97 7.72 2jz2A6 TRP 41 HA 0.04 0.10 0.52 -0.75 4.62 4.53 2jz2A6 TRP 41 HB2 0.05 -0.00 0.07 -0.04 3.23 3.31 2jz2A6 TRP 41 HB3 0.07 0.02 0.03 -0.04 3.23 3.31 2jz2A6 TRP 41 HD1 0.04 -0.02 0.02 -0.04 7.22 7.22 2jz2A6 TRP 41 HE1 0.03 -0.02 -0.02 -0.04 10.20 10.15 2jz2A6 TRP 41 HE3 0.13 -0.09 -0.36 -0.04 7.59 7.23 2jz2A6 TRP 41 HZ2 0.02 -0.02 -0.11 -0.04 7.44 7.28 2jz2A6 TRP 41 HZ3 0.15 -0.02 -0.26 -0.04 7.13 6.97 2jz2A6 TRP 41 HH2 -0.39 -0.02 -0.15 -0.04 7.19 6.60 2jz2A6 ASP 42 H -0.78 0.24 0.23 -0.55 8.40 7.53 2jz2A6 ASP 42 HA -0.59 0.24 0.58 -0.75 4.63 4.11 2jz2A6 ASP 42 HB2 -0.22 0.07 0.15 -0.04 2.71 2.67 2jz2A6 ASP 42 HB3 -0.16 0.05 -0.18 -0.04 2.70 2.37 2jz2A6 LYS 43 H -0.40 0.40 0.24 -0.55 8.42 8.11 2jz2A6 LYS 43 HA -0.33 0.08 0.58 -0.75 4.32 3.90 2jz2A6 LYS 43 HB2 -0.80 0.14 -0.23 -0.04 1.87 0.94 2jz2A6 LYS 43 HB3 -0.28 -0.05 -0.06 -0.04 1.79 1.36 2jz2A6 LYS 43 HG2 -0.04 -0.00 -0.29 -0.04 1.46 1.09 2jz2A6 LYS 43 HG3 -0.07 0.02 0.05 -0.04 1.46 1.42 2jz2A6 LYS 43 HD2 0.37 0.02 -0.06 -0.04 1.69 1.99 2jz2A6 LYS 43 HD3 -0.20 -0.03 -0.11 -0.04 1.68 1.30 2jz2A6 LYS 43 HE2 0.13 -0.02 -0.05 -0.04 2.99 3.01 2jz2A6 LYS 43 HE3 -0.02 -0.01 -0.09 -0.04 2.99 2.83 2jz2A6 LEU 44 H -0.11 0.20 0.12 -0.55 8.37 8.03 2jz2A6 LEU 44 HA -0.10 0.33 1.03 -0.75 4.35 4.86 2jz2A6 LEU 44 HB2 -0.10 0.01 -0.02 -0.04 1.64 1.49 2jz2A6 LEU 44 HB3 -0.08 -0.00 0.16 -0.04 1.64 1.67 2jz2A6 LEU 44 HG -0.08 -0.05 -0.31 -0.04 1.64 1.16 2jz2A6 LEU 44 HD13 -0.09 0.03 -0.36 -0.04 0.93 0.47 2jz2A6 LEU 44 HD23 -0.06 0.00 -0.07 -0.04 0.89 0.73 2jz2A6 VAL 45 H -0.08 0.84 0.25 -0.55 8.24 8.69 2jz2A6 VAL 45 HA -0.16 0.15 0.96 -0.75 4.13 4.33 2jz2A6 VAL 45 HB 0.06 0.01 0.06 -0.04 2.12 2.21 2jz2A6 VAL 45 HG13 -0.69 0.01 -0.15 -0.04 0.97 0.10 2jz2A6 VAL 45 HG23 0.01 0.01 -0.23 -0.04 0.95 0.69 2jz2A6 THR 46 H -0.21 0.20 0.10 -0.55 8.28 7.82 2jz2A6 THR 46 HA -0.10 0.20 0.84 -0.75 4.39 4.58 2jz2A6 THR 46 HB -0.10 0.01 0.11 -0.04 4.32 4.30 2jz2A6 THR 46 HG23 -0.04 -0.01 -0.31 -0.04 1.22 0.83 2jz2A6 PHE 47 H 0.06 0.50 0.36 -0.55 8.34 8.71 2jz2A6 PHE 47 HA 0.03 0.18 0.86 -0.75 4.62 4.92 2jz2A6 PHE 47 HB2 0.02 0.06 0.00 -0.04 3.15 3.19 2jz2A6 PHE 47 HB3 0.04 -0.08 0.12 -0.04 3.06 3.10 2jz2A6 PHE 47 HD2 0.04 0.01 -0.01 -0.04 7.28 7.28 2jz2A6 PHE 47 HE2 0.29 -0.00 -0.06 -0.04 7.38 7.56 2jz2A6 PHE 47 HZ 0.16 -0.04 -0.07 -0.04 7.32 7.33 2jz2A6 ARG 48 H 0.24 0.10 0.16 -0.55 8.46 8.41 2jz2A6 ARG 48 HA 0.06 0.28 0.94 -0.75 4.34 4.87 2jz2A6 ARG 48 HB2 0.08 -0.06 0.10 -0.04 1.90 1.98 2jz2A6 ARG 48 HB3 0.05 0.01 0.17 -0.04 1.80 1.98 2jz2A6 ARG 48 HG2 0.05 0.10 -0.03 -0.04 1.67 1.74 2jz2A6 ARG 48 HG3 0.09 -0.05 -0.02 -0.04 1.67 1.65 2jz2A6 ARG 48 HD2 0.07 -0.03 0.01 -0.04 3.22 3.23 2jz2A6 ARG 48 HD3 0.04 0.02 0.01 -0.04 3.22 3.25 2jz2A6 LEU 49 H 0.03 0.68 0.33 -0.55 8.37 8.86 2jz2A6 LEU 49 HA 0.01 0.09 0.29 -0.75 4.35 3.98 2jz2A6 LEU 49 HB2 -0.01 -0.01 0.10 -0.04 1.64 1.69 2jz2A6 LEU 49 HB3 -0.03 0.07 0.02 -0.04 1.64 1.66 2jz2A6 LEU 49 HG -0.00 0.17 -0.34 -0.04 1.64 1.43 2jz2A6 LEU 49 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.79 2jz2A6 LEU 49 HD23 -0.03 0.00 -0.26 -0.04 0.89 0.57 2jz2A6 SER 50 H 0.02 0.05 -0.11 -0.55 8.46 7.87 2jz2A6 SER 50 HA 0.01 0.24 0.59 -0.75 4.49 4.57 2jz2A6 SER 50 HB2 0.02 0.04 0.08 -0.04 3.95 4.05 2jz2A6 SER 50 HB3 0.01 0.03 0.08 -0.04 3.93 4.02 2jz2A6 GLU 51 H 0.04 0.16 -0.71 -0.55 8.60 7.54 2jz2A6 GLU 51 HA 0.02 0.18 0.64 -0.75 4.29 4.37 2jz2A6 GLU 51 HB2 0.08 0.06 0.10 -0.04 2.09 2.30 2jz2A6 GLU 51 HB3 -0.01 -0.08 0.16 -0.04 1.99 2.02 2jz2A6 GLU 51 HG2 0.05 0.08 -0.07 -0.04 2.34 2.36 2jz2A6 GLU 51 HG3 0.07 -0.09 -0.06 -0.04 2.34 2.22 2jz2A6 LEU 52 H 0.01 0.28 -0.48 -0.55 8.37 7.62 2jz2A6 LEU 52 HA -0.04 0.07 0.96 -0.75 4.35 4.58 2jz2A6 LEU 52 HB2 0.00 0.05 -0.07 -0.04 1.64 1.58 2jz2A6 LEU 52 HB3 -0.01 -0.00 -0.13 -0.04 1.64 1.45 2jz2A6 LEU 52 HG 0.04 0.03 -0.39 -0.04 1.64 1.28 2jz2A6 LEU 52 HD13 0.07 -0.02 -0.25 -0.04 0.93 0.68 2jz2A6 LEU 52 HD23 -0.06 -0.00 -0.16 -0.04 0.89 0.62 2jz2A6 GLU 53 H -0.01 0.66 0.28 -0.55 8.60 8.97 2jz2A6 GLU 53 HA -0.00 0.22 0.89 -0.75 4.29 4.65 2jz2A6 GLU 53 HB2 0.00 0.07 0.01 -0.04 2.09 2.12 2jz2A6 GLU 53 HB3 0.00 0.01 -0.03 -0.04 1.99 1.93 2jz2A6 GLU 53 HG2 -0.02 0.11 0.05 -0.04 2.34 2.43 2jz2A6 GLU 53 HG3 -0.01 -0.14 0.09 -0.04 2.34 2.24 2jz2A6 ALA 54 H -0.01 0.21 0.05 -0.55 8.40 8.10 2jz2A6 ALA 54 HA 0.00 0.05 0.72 -0.75 4.34 4.35 2jz2A6 ALA 54 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 2jz2A6 VAL 55 H 0.01 0.58 0.45 -0.55 8.24 8.73 2jz2A6 VAL 55 HA 0.02 0.08 0.67 -0.75 4.13 4.14 2jz2A6 VAL 55 HB 0.02 0.01 -0.01 -0.04 2.12 2.10 2jz2A6 VAL 55 HG13 0.01 -0.06 0.05 -0.04 0.97 0.93 2jz2A6 VAL 55 HG23 0.01 0.02 -0.09 -0.04 0.95 0.85 2jz2A6 LYS 56 H 0.03 0.02 0.09 -0.55 8.42 8.00 2jz2A6 LYS 56 HA 0.05 -0.02 0.41 -0.75 4.32 4.01 2jz2A6 LYS 56 HB2 0.04 -0.11 0.01 -0.04 1.87 1.76 2jz2A6 LYS 56 HB3 0.05 0.21 0.36 -0.04 1.79 2.37 2jz2A6 LYS 56 HG2 0.07 0.32 -0.17 -0.04 1.46 1.64 2jz2A6 LYS 56 HG3 0.07 -0.10 0.04 -0.04 1.46 1.43 2jz2A6 LYS 56 HD2 0.07 -0.02 0.00 -0.04 1.69 1.69 2jz2A6 LYS 56 HD3 0.05 -0.08 0.02 -0.04 1.68 1.63 2jz2A6 LYS 56 HE2 0.06 0.00 0.05 -0.04 2.99 3.06 2jz2A6 LYS 56 HE3 0.07 0.10 -0.06 -0.04 2.99 3.06 2jz2A6 PRO 57 HA 0.07 0.02 0.38 -0.51 4.44 4.41 2jz2A6 PRO 57 HB2 0.12 0.12 -0.07 -0.04 2.28 2.41 2jz2A6 PRO 57 HB3 0.10 -0.02 0.08 -0.04 2.02 2.15 2jz2A6 PRO 57 HG2 0.05 0.00 0.05 -0.04 2.03 2.09 2jz2A6 PRO 57 HG3 0.05 0.02 0.06 -0.04 2.03 2.12 2jz2A6 PRO 57 HD2 0.06 0.09 0.16 -0.04 3.68 3.95 2jz2A6 PRO 57 HD3 0.04 0.01 0.19 -0.04 3.65 3.85 2jz2A6 ILE 58 H 0.09 0.02 0.13 -0.55 8.25 7.94 2jz2A6 ILE 58 HA 0.11 0.11 0.43 -0.75 4.18 4.08 2jz2A6 ILE 58 HB 0.09 -0.04 0.00 -0.04 1.89 1.90 2jz2A6 ILE 58 HG12 0.14 -0.01 0.03 -0.04 1.49 1.61 2jz2A6 ILE 58 HG13 0.13 0.11 0.06 -0.04 1.21 1.47 2jz2A6 ILE 58 HG23 0.14 -0.01 0.04 -0.04 0.93 1.06 2jz2A6 ILE 58 HD13 0.06 -0.02 0.09 -0.04 0.88 0.98 2jz2A6 LEU 59 H 0.05 0.03 0.12 -0.55 8.37 8.02 2jz2A6 LEU 59 HA -0.00 -0.04 0.30 -0.75 4.35 3.86 2jz2A6 LEU 59 HB2 -0.01 -0.09 -0.14 -0.04 1.64 1.36 2jz2A6 LEU 59 HB3 0.03 0.33 0.25 -0.04 1.64 2.21 2jz2A6 LEU 59 HG -0.03 -0.24 0.20 -0.04 1.64 1.52 2jz2A6 LEU 59 HD13 -0.04 0.00 0.05 -0.04 0.93 0.90 2jz2A6 LEU 59 HD23 -0.17 0.00 0.00 -0.04 0.89 0.68 2jz2A6 GLU 60 H -0.02 0.06 0.10 -0.55 8.60 8.20 2jz2A6 GLU 60 HA -0.03 0.17 0.79 -0.75 4.29 4.46 2jz2A6 GLU 60 HB2 -0.13 0.01 0.02 -0.04 2.09 1.95 2jz2A6 GLU 60 HB3 -0.30 0.02 0.08 -0.04 1.99 1.74 2jz2A6 GLU 60 HG2 -0.07 0.05 -0.06 -0.04 2.34 2.22 2jz2A6 GLU 60 HG3 -0.06 -0.08 -0.00 -0.04 2.34 2.16 2jz2A6 HIS 61 H -0.09 0.09 0.10 -0.55 8.41 7.96 2jz2A6 HIS 61 HA 0.03 0.04 0.39 -0.75 4.63 4.34 2jz2A6 HIS 61 HB2 -0.00 0.03 -0.01 -0.04 3.26 3.24 2jz2A6 HIS 61 HB3 0.01 0.03 0.12 -0.04 3.20 3.31 2jz2A6 HIS 61 HD2 -0.01 0.00 -0.07 -0.04 6.97 6.84 2jz2A6 HIS 61 HE1 0.00 0.01 0.03 -0.04 7.75 7.75 2jz2A6 HIS 62 H -0.19 0.14 0.20 -0.55 8.41 8.02 2jz2A6 HIS 62 HA -0.01 0.17 0.88 -0.75 4.63 4.92 2jz2A6 HIS 62 HB2 -0.01 -0.04 0.04 -0.04 3.26 3.21 2jz2A6 HIS 62 HB3 -0.02 0.09 -0.07 -0.04 3.20 3.15 2jz2A6 HIS 62 HD2 -0.01 0.07 -0.24 -0.04 6.97 6.75 2jz2A6 HIS 62 HE1 0.04 0.04 -0.06 -0.04 7.75 7.73 2jz2A6 HIS 63 H 0.14 0.13 0.12 -0.55 8.41 8.25 2jz2A6 HIS 63 HA -0.27 0.01 0.43 -0.75 4.63 4.05 2jz2A6 HIS 63 HB2 -0.05 -0.05 0.18 -0.04 3.26 3.30 2jz2A6 HIS 63 HB3 -0.10 0.10 0.06 -0.04 3.20 3.22 2jz2A6 HIS 63 HD2 -0.20 -0.01 -0.04 -0.04 6.97 6.68 2jz2A6 HIS 63 HE1 -0.04 -0.02 -0.00 -0.04 7.75 7.65 2jz2A6 HIS 64 H -0.73 0.10 0.21 -0.55 8.41 7.45 2jz2A6 HIS 64 HA -0.08 0.11 0.47 -0.75 4.63 4.38 2jz2A6 HIS 64 HB2 0.04 -0.12 0.09 -0.04 3.26 3.23 2jz2A6 HIS 64 HB3 -0.02 0.06 0.11 -0.04 3.20 3.30 2jz2A6 HIS 64 HD2 -0.04 0.05 0.07 -0.04 6.97 7.01 2jz2A6 HIS 64 HE1 -0.03 -0.00 -0.04 -0.04 7.75 7.64 2jz2A6 HIS 65 H 0.18 0.10 0.12 -0.55 8.41 8.26 2jz2A6 HIS 65 HA -0.07 0.13 0.39 -0.75 4.63 4.33 2jz2A6 HIS 65 HB2 0.00 -0.12 0.16 -0.04 3.26 3.27 2jz2A6 HIS 65 HB3 -0.19 0.04 0.03 -0.04 3.20 3.04 2jz2A6 HIS 65 HD2 0.07 -0.02 0.10 -0.04 6.97 7.08 2jz2A6 HIS 65 HE1 0.03 0.01 0.01 -0.04 7.75 7.75 2jz2A6 HIS 66 H 0.23 0.09 -0.04 -0.55 8.41 8.15 2jz2A6 HIS 66 HA 0.07 0.29 0.70 -0.75 4.63 4.94 2jz2A6 HIS 66 HB2 0.03 -0.01 0.06 -0.04 3.26 3.30 2jz2A6 HIS 66 HB3 0.03 0.04 0.05 -0.04 3.20 3.27 2jz2A6 HIS 66 HD2 0.02 -0.03 -0.02 -0.04 6.97 6.90 2jz2A6 HIS 66 HE1 0.02 0.01 -0.03 -0.04 7.75 7.70