============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 9 0.900 -2.153 64.766-111.311 -99.200 -91.000 PHE 16 1.000 -1.075 57.281-108.570 -99.200 -91.000 TYR 17 0.840 -2.321 58.135-117.078 -99.200 -91.000 PHE 32 1.000 -9.395 68.699-109.132 -99.200 -91.000 PHE 38 1.000 -5.582 54.969-106.331 -99.200 -91.000 PHE 39 1.000 -5.194 53.021-114.330 -99.200 -91.000 HIS 59 0.900 -24.667 63.632-106.771 -99.200 -91.000 TRP 60 1.040 -20.135 64.617-109.912 -99.200 -91.000 TRP6 60 1.020 -21.028 66.769-110.316 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z4mP1 MET 1 HA -0.01 0.05 0.22 -0.75 4.52 4.03 2z4mP1 MET 1 HB2 -0.01 0.04 0.07 -0.04 2.15 2.22 2z4mP1 MET 1 HB3 -0.01 -0.15 0.17 -0.04 2.03 2.00 2z4mP1 MET 1 HG2 -0.01 -0.02 -0.01 -0.04 2.63 2.54 2z4mP1 MET 1 HG3 -0.02 -0.06 -0.24 -0.04 2.56 2.21 2z4mP1 MET 1 HE3 -0.00 0.03 -0.12 -0.04 2.10 1.97 2z4mP1 VAL 2 H -0.02 0.20 0.09 -0.55 8.24 7.96 2z4mP1 VAL 2 HA -0.10 0.20 0.76 -0.75 4.13 4.23 2z4mP1 VAL 2 HB -0.14 -0.03 -0.02 -0.04 2.12 1.89 2z4mP1 VAL 2 HG13 0.03 0.01 -0.00 -0.04 0.97 0.98 2z4mP1 VAL 2 HG23 -0.42 -0.02 -0.22 -0.04 0.95 0.24 2z4mP1 THR 3 H -0.10 0.73 0.44 -0.55 8.28 8.80 2z4mP1 THR 3 HA -0.05 -0.15 0.85 -0.75 4.39 4.29 2z4mP1 THR 3 HB -0.03 -0.18 0.06 -0.04 4.32 4.12 2z4mP1 THR 3 HG23 -0.03 0.08 -0.31 -0.04 1.22 0.92 2z4mP1 ILE 4 H -0.04 0.11 -0.07 -0.55 8.25 7.71 2z4mP1 ILE 4 HA -0.07 0.33 0.98 -0.75 4.18 4.66 2z4mP1 ILE 4 HB -0.02 -0.08 0.08 -0.04 1.89 1.83 2z4mP1 ILE 4 HG12 -0.05 0.00 -0.23 -0.04 1.49 1.17 2z4mP1 ILE 4 HG13 -0.01 -0.04 -0.22 -0.04 1.21 0.90 2z4mP1 ILE 4 HG23 -0.02 0.00 -0.17 -0.04 0.93 0.70 2z4mP1 ILE 4 HD13 0.06 0.02 -0.03 -0.04 0.88 0.89 2z4mP1 ARG 5 H -0.04 0.61 0.30 -0.55 8.46 8.77 2z4mP1 ARG 5 HA -0.05 -0.02 0.72 -0.75 4.34 4.23 2z4mP1 ARG 5 HB2 -0.03 0.01 0.15 -0.04 1.90 1.99 2z4mP1 ARG 5 HB3 -0.04 -0.06 0.02 -0.04 1.80 1.68 2z4mP1 ARG 5 HG2 -0.03 -0.07 -0.32 -0.04 1.67 1.21 2z4mP1 ARG 5 HG3 -0.02 0.14 -0.09 -0.04 1.67 1.66 2z4mP1 ARG 5 HD2 -0.01 0.07 -0.08 -0.04 3.22 3.16 2z4mP1 ARG 5 HD3 -0.02 -0.11 -0.04 -0.04 3.22 3.01 2z4mP1 LEU 6 H -0.04 0.09 0.16 -0.55 8.37 8.03 2z4mP1 LEU 6 HA 0.04 0.44 0.73 -0.75 4.35 4.80 2z4mP1 LEU 6 HB2 -0.07 -0.04 0.01 -0.04 1.64 1.50 2z4mP1 LEU 6 HB3 0.20 -0.06 -0.15 -0.04 1.64 1.59 2z4mP1 LEU 6 HG 0.03 0.05 -0.37 -0.04 1.64 1.31 2z4mP1 LEU 6 HD13 -0.14 -0.04 -0.27 -0.04 0.93 0.43 2z4mP1 LEU 6 HD23 -0.31 0.00 -0.17 -0.04 0.89 0.37 2z4mP1 ALA 7 H 0.06 0.09 0.24 -0.55 8.40 8.23 2z4mP1 ALA 7 HA -0.00 0.09 0.88 -0.75 4.34 4.55 2z4mP1 ALA 7 HB3 -0.12 0.07 -0.10 -0.04 1.41 1.22 2z4mP1 ARG 8 H -0.09 0.12 0.10 -0.55 8.46 8.04 2z4mP1 ARG 8 HA -0.55 -0.13 0.31 -0.75 4.34 3.21 2z4mP1 ARG 8 HB2 -0.23 -0.02 0.09 -0.04 1.90 1.70 2z4mP1 ARG 8 HB3 -0.13 0.04 0.10 -0.04 1.80 1.77 2z4mP1 ARG 8 HG2 -0.14 0.17 -0.25 -0.04 1.67 1.42 2z4mP1 ARG 8 HG3 -0.37 -0.18 0.01 -0.04 1.67 1.08 2z4mP1 ARG 8 HD2 -0.05 -0.02 -0.02 -0.04 3.22 3.09 2z4mP1 ARG 8 HD3 -0.05 0.07 -0.09 -0.04 3.22 3.11 2z4mP1 HIS 9 H -0.09 -0.35 0.17 -0.55 8.41 7.59 2z4mP1 HIS 9 HA -0.02 0.17 0.78 -0.75 4.63 4.80 2z4mP1 HIS 9 HB2 0.05 0.21 0.11 -0.04 3.26 3.59 2z4mP1 HIS 9 HB3 -0.04 -0.05 0.06 -0.04 3.20 3.13 2z4mP1 HIS 9 HD2 0.06 -0.04 -0.04 -0.04 6.97 6.92 2z4mP1 HIS 9 HE1 0.05 0.05 0.01 -0.04 7.75 7.81 2z4mP1 GLY 10 H 0.03 -0.53 0.23 -0.55 8.43 7.61 2z4mP1 GLY 10 HA2 0.05 0.07 0.36 -0.51 4.01 3.98 2z4mP1 GLY 10 HA3 0.06 0.04 0.41 -0.51 4.01 4.02 2z4mP1 ALA 11 H 0.02 0.23 0.16 -0.55 8.40 8.26 2z4mP1 ALA 11 HA 0.00 0.14 0.49 -0.75 4.34 4.21 2z4mP1 ALA 11 HB3 0.00 -0.02 0.14 -0.04 1.41 1.50 2z4mP1 LYS 12 H 0.00 0.13 0.12 -0.55 8.42 8.11 2z4mP1 LYS 12 HA 0.01 0.08 0.43 -0.75 4.32 4.08 2z4mP1 LYS 12 HB2 0.01 0.02 0.12 -0.04 1.87 1.97 2z4mP1 LYS 12 HB3 0.01 0.02 0.10 -0.04 1.79 1.87 2z4mP1 LYS 12 HG2 0.01 -0.04 0.02 -0.04 1.46 1.40 2z4mP1 LYS 12 HG3 0.01 0.02 0.02 -0.04 1.46 1.46 2z4mP1 LYS 12 HD2 0.01 0.01 -0.12 -0.04 1.69 1.55 2z4mP1 LYS 12 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 2z4mP1 LYS 12 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 2z4mP1 LYS 12 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 2z4mP1 LYS 13 H 0.01 0.15 0.11 -0.55 8.42 8.13 2z4mP1 LYS 13 HA 0.02 -0.00 0.36 -0.75 4.32 3.94 2z4mP1 LYS 13 HB2 0.01 0.24 -0.18 -0.04 1.87 1.90 2z4mP1 LYS 13 HB3 0.02 0.01 0.08 -0.04 1.79 1.86 2z4mP1 LYS 13 HG2 0.02 0.01 0.04 -0.04 1.46 1.48 2z4mP1 LYS 13 HG3 0.01 -0.08 -0.07 -0.04 1.46 1.28 2z4mP1 LYS 13 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 2z4mP1 LYS 13 HD3 0.01 0.02 -0.10 -0.04 1.68 1.56 2z4mP1 LYS 13 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 2z4mP1 LYS 13 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 2z4mP1 ARG 14 H 0.02 0.16 -1.64 -0.55 8.46 6.44 2z4mP1 ARG 14 HA 0.03 0.21 0.83 -0.75 4.34 4.66 2z4mP1 ARG 14 HB2 0.02 -0.10 0.04 -0.04 1.90 1.82 2z4mP1 ARG 14 HB3 0.04 -0.01 0.09 -0.04 1.80 1.88 2z4mP1 ARG 14 HG2 0.02 0.08 -0.14 -0.04 1.67 1.59 2z4mP1 ARG 14 HG3 0.02 0.08 -0.15 -0.04 1.67 1.58 2z4mP1 ARG 14 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.17 2z4mP1 ARG 14 HD3 0.02 -0.05 0.01 -0.04 3.22 3.15 2z4mP1 PRO 15 HA -0.04 0.05 0.45 -0.51 4.44 4.40 2z4mP1 PRO 15 HB2 -0.48 -0.12 0.04 -0.04 2.28 1.68 2z4mP1 PRO 15 HB3 -0.14 0.07 0.00 -0.04 2.02 1.91 2z4mP1 PRO 15 HG2 0.11 0.01 -0.08 -0.04 2.03 2.03 2z4mP1 PRO 15 HG3 0.12 0.05 -0.04 -0.04 2.03 2.12 2z4mP1 PRO 15 HD2 0.05 0.27 -0.04 -0.04 3.68 3.92 2z4mP1 PRO 15 HD3 0.03 0.02 -0.45 -0.04 3.65 3.21 2z4mP1 PHE 16 H -0.14 -0.15 0.11 -0.55 8.34 7.61 2z4mP1 PHE 16 HA 0.04 0.12 0.63 -0.75 4.62 4.66 2z4mP1 PHE 16 HB2 -0.01 0.15 -0.13 -0.04 3.15 3.11 2z4mP1 PHE 16 HB3 0.01 -0.07 0.13 -0.04 3.06 3.09 2z4mP1 PHE 16 HD2 0.06 -0.00 -0.08 -0.04 7.28 7.21 2z4mP1 PHE 16 HE2 0.02 -0.07 -0.03 -0.04 7.38 7.26 2z4mP1 PHE 16 HZ -0.52 -0.08 -0.10 -0.04 7.32 6.58 2z4mP1 TYR 17 H 0.29 0.08 0.05 -0.55 8.29 8.16 2z4mP1 TYR 17 HA 0.07 0.31 0.27 -0.75 4.56 4.46 2z4mP1 TYR 17 HB2 0.28 0.01 -0.10 -0.04 3.06 3.21 2z4mP1 TYR 17 HB3 0.06 -0.10 -0.14 -0.04 2.98 2.76 2z4mP1 TYR 17 HD2 0.10 0.01 -0.19 -0.04 7.15 7.04 2z4mP1 TYR 17 HE2 0.05 0.06 -0.05 -0.04 6.85 6.87 2z4mP1 GLN 18 H 0.15 -0.03 0.27 -0.55 8.47 8.32 2z4mP1 GLN 18 HA 0.31 -0.01 0.99 -0.75 4.36 4.89 2z4mP1 GLN 18 HB2 0.40 0.09 -0.07 -0.04 2.15 2.53 2z4mP1 GLN 18 HB3 0.18 0.01 0.13 -0.04 2.02 2.30 2z4mP1 GLN 18 HG2 0.05 0.01 -0.15 -0.04 2.40 2.26 2z4mP1 GLN 18 HG3 0.21 0.09 0.03 -0.04 2.39 2.68 2z4mP1 GLN 18 HE21 0.04 -0.02 -0.06 -0.04 6.97 6.88 2z4mP1 GLN 18 HE22 0.22 -0.02 -0.10 -0.04 7.69 7.75 2z4mP1 VAL 19 H 0.15 0.06 0.03 -0.55 8.24 7.94 2z4mP1 VAL 19 HA 0.02 0.20 0.50 -0.75 4.13 4.09 2z4mP1 VAL 19 HB 0.05 0.10 -0.18 -0.04 2.12 2.05 2z4mP1 VAL 19 HG13 -0.00 -0.02 -0.18 -0.04 0.97 0.73 2z4mP1 VAL 19 HG23 0.00 -0.05 -0.22 -0.04 0.95 0.64 2z4mP1 VAL 20 H -0.03 0.57 0.42 -0.55 8.24 8.65 2z4mP1 VAL 20 HA -0.06 -0.07 0.90 -0.75 4.13 4.14 2z4mP1 VAL 20 HB -0.27 0.02 -0.23 -0.04 2.12 1.61 2z4mP1 VAL 20 HG13 -0.11 0.04 -0.08 -0.04 0.97 0.78 2z4mP1 VAL 20 HG23 -0.36 0.04 -0.41 -0.04 0.95 0.19 2z4mP1 VAL 21 H -0.07 0.45 0.33 -0.55 8.24 8.40 2z4mP1 VAL 21 HA -0.18 0.20 0.81 -0.75 4.13 4.20 2z4mP1 VAL 21 HB -0.44 -0.02 0.21 -0.04 2.12 1.83 2z4mP1 VAL 21 HG13 -1.19 -0.01 -0.18 -0.04 0.97 -0.45 2z4mP1 VAL 21 HG23 -0.07 -0.00 -0.03 -0.04 0.95 0.81 2z4mP1 ALA 22 H -0.15 0.72 0.44 -0.55 8.40 8.85 2z4mP1 ALA 22 HA -0.14 -0.01 0.68 -0.75 4.34 4.12 2z4mP1 ALA 22 HB3 0.05 0.02 0.01 -0.04 1.41 1.45 2z4mP1 ASP 23 H -0.05 0.16 0.11 -0.55 8.40 8.08 2z4mP1 ASP 23 HA -0.06 0.18 0.62 -0.75 4.63 4.62 2z4mP1 ASP 23 HB2 -0.04 0.02 0.00 -0.04 2.71 2.65 2z4mP1 ASP 23 HB3 -0.03 -0.01 0.08 -0.04 2.70 2.70 2z4mP1 SER 24 H -0.03 0.91 0.35 -0.55 8.46 9.14 2z4mP1 SER 24 HA -0.02 0.03 0.33 -0.75 4.49 4.07 2z4mP1 SER 24 HB2 -0.01 -0.06 0.04 -0.04 3.95 3.87 2z4mP1 SER 24 HB3 -0.02 0.11 0.18 -0.04 3.93 4.15 2z4mP1 ARG 25 H -0.01 0.10 -0.11 -0.55 8.46 7.89 2z4mP1 ARG 25 HA -0.00 0.02 0.29 -0.75 4.34 3.89 2z4mP1 ARG 25 HB2 -0.01 -0.01 -0.04 -0.04 1.90 1.80 2z4mP1 ARG 25 HB3 -0.00 -0.02 0.04 -0.04 1.80 1.78 2z4mP1 ARG 25 HG2 -0.00 0.00 0.02 -0.04 1.67 1.64 2z4mP1 ARG 25 HG3 -0.00 -0.00 0.03 -0.04 1.67 1.65 2z4mP1 ARG 25 HD2 -0.01 0.03 0.03 -0.04 3.22 3.23 2z4mP1 ARG 25 HD3 -0.01 -0.10 0.09 -0.04 3.22 3.15 2z4mP1 ASN 26 H -0.01 0.35 -0.76 -0.55 8.53 7.57 2z4mP1 ASN 26 HA 0.00 -0.10 0.52 -0.75 4.76 4.43 2z4mP1 ASN 26 HB2 0.00 0.32 0.15 -0.04 2.88 3.32 2z4mP1 ASN 26 HB3 0.02 0.22 -0.05 -0.04 2.79 2.94 2z4mP1 ASN 26 HD21 -0.02 -0.03 -0.06 -0.04 7.03 6.88 2z4mP1 ASN 26 HD22 -0.01 -0.06 -0.04 -0.04 7.74 7.59 2z4mP1 ALA 27 H 0.01 -0.01 0.19 -0.55 8.40 8.05 2z4mP1 ALA 27 HA 0.01 0.05 0.37 -0.75 4.34 4.03 2z4mP1 ALA 27 HB3 0.02 -0.02 0.10 -0.04 1.41 1.46 2z4mP1 ARG 28 H 0.02 0.07 0.16 -0.55 8.46 8.15 2z4mP1 ARG 28 HA 0.02 0.14 0.35 -0.75 4.34 4.10 2z4mP1 ARG 28 HB2 0.01 -0.04 0.19 -0.04 1.90 2.02 2z4mP1 ARG 28 HB3 0.02 0.05 0.18 -0.04 1.80 2.00 2z4mP1 ARG 28 HG2 0.02 0.03 0.12 -0.04 1.67 1.79 2z4mP1 ARG 28 HG3 0.02 0.04 0.19 -0.04 1.67 1.88 2z4mP1 ARG 28 HD2 0.03 -0.08 -0.02 -0.04 3.22 3.11 2z4mP1 ARG 28 HD3 0.02 -0.00 0.10 -0.04 3.22 3.29 2z4mP1 ASN 29 H 0.03 0.04 0.04 -0.55 8.53 8.08 2z4mP1 ASN 29 HA 0.07 0.09 0.38 -0.75 4.76 4.54 2z4mP1 ASN 29 HB2 0.08 -0.04 -0.01 -0.04 2.88 2.86 2z4mP1 ASN 29 HB3 0.16 0.08 0.13 -0.04 2.79 3.12 2z4mP1 ASN 29 HD21 -0.01 -0.06 0.05 -0.04 7.03 6.97 2z4mP1 ASN 29 HD22 0.03 -0.00 0.02 -0.04 7.74 7.75 2z4mP1 GLY 30 H 0.07 0.02 -1.51 -0.55 8.43 6.46 2z4mP1 GLY 30 HA2 0.07 -0.04 0.25 -0.51 4.01 3.79 2z4mP1 GLY 30 HA3 0.05 -0.11 0.23 -0.51 4.01 3.68 2z4mP1 ARG 31 H 0.02 -0.04 0.10 -0.55 8.46 7.98 2z4mP1 ARG 31 HA -0.16 0.06 0.40 -0.75 4.34 3.89 2z4mP1 ARG 31 HB2 -0.11 0.01 0.11 -0.04 1.90 1.87 2z4mP1 ARG 31 HB3 -0.04 -0.08 0.15 -0.04 1.80 1.79 2z4mP1 ARG 31 HG2 -0.04 -0.04 -0.43 -0.04 1.67 1.12 2z4mP1 ARG 31 HG3 -0.13 0.09 -0.06 -0.04 1.67 1.54 2z4mP1 ARG 31 HD2 -0.05 -0.00 -0.00 -0.04 3.22 3.12 2z4mP1 ARG 31 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.08 2z4mP1 PHE 32 H -0.58 0.21 0.18 -0.55 8.34 7.60 2z4mP1 PHE 32 HA -0.04 0.06 0.65 -0.75 4.62 4.53 2z4mP1 PHE 32 HB2 -0.03 -0.06 -0.10 -0.04 3.15 2.91 2z4mP1 PHE 32 HB3 -0.01 0.21 -0.25 -0.04 3.06 2.98 2z4mP1 PHE 32 HD2 0.03 0.16 -0.40 -0.04 7.28 7.03 2z4mP1 PHE 32 HE2 0.04 -0.00 -0.10 -0.04 7.38 7.28 2z4mP1 PHE 32 HZ 0.02 -0.02 -0.06 -0.04 7.32 7.22 2z4mP1 ILE 33 H 0.09 0.50 0.39 -0.55 8.25 8.68 2z4mP1 ILE 33 HA 0.02 0.10 0.72 -0.75 4.18 4.27 2z4mP1 ILE 33 HB -0.27 0.18 0.14 -0.04 1.89 1.90 2z4mP1 ILE 33 HG12 -0.08 0.01 -0.04 -0.04 1.49 1.33 2z4mP1 ILE 33 HG13 -0.13 -0.14 0.07 -0.04 1.21 0.96 2z4mP1 ILE 33 HG23 0.07 -0.01 -0.08 -0.04 0.93 0.87 2z4mP1 ILE 33 HD13 -0.47 0.00 -0.15 -0.04 0.88 0.22 2z4mP1 GLU 34 H 0.15 0.41 0.21 -0.55 8.60 8.81 2z4mP1 GLU 34 HA 0.31 0.08 0.48 -0.75 4.29 4.41 2z4mP1 GLU 34 HB2 0.22 0.01 0.01 -0.04 2.09 2.29 2z4mP1 GLU 34 HB3 0.28 0.15 -0.22 -0.04 1.99 2.17 2z4mP1 GLU 34 HG2 0.25 -0.02 -0.04 -0.04 2.34 2.49 2z4mP1 GLU 34 HG3 0.21 -0.08 -0.15 -0.04 2.34 2.28 2z4mP1 ARG 35 H 0.14 0.18 0.08 -0.55 8.46 8.31 2z4mP1 ARG 35 HA -0.15 0.10 0.71 -0.75 4.34 4.24 2z4mP1 ARG 35 HB2 -0.29 0.01 0.05 -0.04 1.90 1.63 2z4mP1 ARG 35 HB3 0.00 -0.04 0.17 -0.04 1.80 1.89 2z4mP1 ARG 35 HG2 -0.10 0.19 -0.10 -0.04 1.67 1.62 2z4mP1 ARG 35 HG3 -0.11 -0.02 -0.07 -0.04 1.67 1.44 2z4mP1 ARG 35 HD2 0.06 -0.07 -0.48 -0.04 3.22 2.68 2z4mP1 ARG 35 HD3 0.09 0.03 -0.21 -0.04 3.22 3.09 2z4mP1 VAL 36 H 0.02 0.25 0.28 -0.55 8.24 8.24 2z4mP1 VAL 36 HA 0.09 0.08 0.98 -0.75 4.13 4.53 2z4mP1 VAL 36 HB 0.15 -0.02 -0.13 -0.04 2.12 2.09 2z4mP1 VAL 36 HG13 0.09 -0.00 0.06 -0.04 0.97 1.08 2z4mP1 VAL 36 HG23 0.11 -0.01 -0.10 -0.04 0.95 0.91 2z4mP1 GLY 37 H 0.11 0.08 -0.02 -0.55 8.43 8.05 2z4mP1 GLY 37 HA2 0.12 -0.16 0.26 -0.51 4.01 3.72 2z4mP1 GLY 37 HA3 0.06 0.16 0.41 -0.51 4.01 4.13 2z4mP1 PHE 38 H -0.02 0.03 0.09 -0.55 8.34 7.88 2z4mP1 PHE 38 HA 0.13 0.01 0.89 -0.75 4.62 4.90 2z4mP1 PHE 38 HB2 0.29 0.14 0.14 -0.04 3.15 3.68 2z4mP1 PHE 38 HB3 0.15 0.00 -0.19 -0.04 3.06 2.98 2z4mP1 PHE 38 HD2 -0.01 0.08 -0.17 -0.04 7.28 7.14 2z4mP1 PHE 38 HE2 -0.01 0.03 -0.24 -0.04 7.38 7.12 2z4mP1 PHE 38 HZ 0.05 -0.06 -0.18 -0.04 7.32 7.08 2z4mP1 PHE 39 H 0.35 0.61 0.28 -0.55 8.34 9.02 2z4mP1 PHE 39 HA -0.33 0.13 0.84 -0.75 4.62 4.50 2z4mP1 PHE 39 HB2 -0.12 0.06 -0.17 -0.04 3.15 2.89 2z4mP1 PHE 39 HB3 -0.02 -0.07 -0.16 -0.04 3.06 2.77 2z4mP1 PHE 39 HD2 -0.06 -0.03 -0.09 -0.04 7.28 7.06 2z4mP1 PHE 39 HE2 -0.09 0.02 -0.10 -0.04 7.38 7.16 2z4mP1 PHE 39 HZ -0.08 0.04 -0.12 -0.04 7.32 7.12 2z4mP1 ASN 40 H -1.39 0.38 0.22 -0.55 8.53 7.19 2z4mP1 ASN 40 HA -0.70 0.10 0.78 -0.75 4.76 4.20 2z4mP1 ASN 40 HB2 -0.89 0.09 0.01 -0.04 2.88 2.05 2z4mP1 ASN 40 HB3 -0.31 0.11 0.13 -0.04 2.79 2.68 2z4mP1 ASN 40 HD21 -0.07 -0.12 0.08 -0.04 7.03 6.88 2z4mP1 ASN 40 HD22 -0.23 0.22 0.09 -0.04 7.74 7.78 2z4mP1 PRO 41 HA -0.19 0.15 0.54 -0.51 4.44 4.44 2z4mP1 PRO 41 HB2 0.12 0.07 0.18 -0.04 2.28 2.61 2z4mP1 PRO 41 HB3 0.34 -0.02 0.05 -0.04 2.02 2.35 2z4mP1 PRO 41 HG2 0.10 0.14 -0.10 -0.04 2.03 2.13 2z4mP1 PRO 41 HG3 0.46 -0.04 -0.03 -0.04 2.03 2.37 2z4mP1 PRO 41 HD2 -0.12 0.17 0.10 -0.04 3.68 3.80 2z4mP1 PRO 41 HD3 0.06 0.03 -0.02 -0.04 3.65 3.68 2z4mP1 ILE 42 H -0.18 0.04 -0.69 -0.55 8.25 6.87 2z4mP1 ILE 42 HA -0.02 0.23 0.95 -0.75 4.18 4.59 2z4mP1 ILE 42 HB -0.02 -0.18 0.15 -0.04 1.89 1.80 2z4mP1 ILE 42 HG12 -0.01 -0.11 -0.33 -0.04 1.49 1.00 2z4mP1 ILE 42 HG13 0.03 0.03 -0.04 -0.04 1.21 1.19 2z4mP1 ILE 42 HG23 0.01 0.08 -0.04 -0.04 0.93 0.94 2z4mP1 ILE 42 HD13 0.02 0.10 0.02 -0.04 0.88 0.98 2z4mP1 ALA 43 H -0.04 0.04 0.11 -0.55 8.40 7.97 2z4mP1 ALA 43 HA -0.00 0.04 0.36 -0.75 4.34 3.98 2z4mP1 ALA 43 HB3 -0.04 -0.01 0.12 -0.04 1.41 1.44 2z4mP1 SER 44 H -0.00 -0.20 0.30 -0.55 8.46 8.00 2z4mP1 SER 44 HA 0.00 0.17 0.40 -0.75 4.49 4.31 2z4mP1 SER 44 HB2 0.01 0.02 0.18 -0.04 3.95 4.11 2z4mP1 SER 44 HB3 0.01 0.22 0.06 -0.04 3.93 4.17 2z4mP1 GLU 45 H -0.01 0.15 0.24 -0.55 8.60 8.44 2z4mP1 GLU 45 HA -0.00 0.06 0.37 -0.75 4.29 3.97 2z4mP1 GLU 45 HB2 0.00 0.00 -0.16 -0.04 2.09 1.89 2z4mP1 GLU 45 HB3 0.00 0.18 0.26 -0.04 1.99 2.39 2z4mP1 GLU 45 HG2 -0.00 0.02 0.08 -0.04 2.34 2.39 2z4mP1 GLU 45 HG3 0.00 0.03 0.09 -0.04 2.34 2.42 2z4mP1 LYS 46 H 0.01 -0.14 -0.23 -0.55 8.42 7.51 2z4mP1 LYS 46 HA 0.01 0.21 0.37 -0.75 4.32 4.15 2z4mP1 LYS 46 HB2 0.02 0.05 0.16 -0.04 1.87 2.06 2z4mP1 LYS 46 HB3 0.02 0.07 0.00 -0.04 1.79 1.84 2z4mP1 LYS 46 HG2 0.02 -0.26 0.12 -0.04 1.46 1.29 2z4mP1 LYS 46 HG3 0.04 -0.01 -0.02 -0.04 1.46 1.42 2z4mP1 LYS 46 HD2 0.06 -0.00 -0.07 -0.04 1.69 1.64 2z4mP1 LYS 46 HD3 0.04 0.04 -0.03 -0.04 1.68 1.69 2z4mP1 LYS 46 HE2 0.02 0.07 -0.09 -0.04 2.99 2.96 2z4mP1 LYS 46 HE3 0.02 -0.20 -0.14 -0.04 2.99 2.63 2z4mP1 GLU 47 H 0.01 0.35 -1.05 -0.55 8.60 7.37 2z4mP1 GLU 47 HA 0.01 0.02 0.26 -0.75 4.29 3.83 2z4mP1 GLU 47 HB2 0.02 0.10 -0.39 -0.04 2.09 1.78 2z4mP1 GLU 47 HB3 0.02 -0.02 0.12 -0.04 1.99 2.06 2z4mP1 GLU 47 HG2 0.01 -0.01 0.01 -0.04 2.34 2.30 2z4mP1 GLU 47 HG3 0.01 -0.02 0.08 -0.04 2.34 2.37 2z4mP1 GLU 48 H 0.03 0.01 -1.05 -0.55 8.60 7.04 2z4mP1 GLU 48 HA 0.04 0.17 0.68 -0.75 4.29 4.43 2z4mP1 GLU 48 HB2 0.07 0.11 -0.21 -0.04 2.09 2.02 2z4mP1 GLU 48 HB3 0.10 0.00 -0.10 -0.04 1.99 1.95 2z4mP1 GLU 48 HG2 0.20 0.03 -0.03 -0.04 2.34 2.50 2z4mP1 GLU 48 HG3 0.29 -0.23 0.04 -0.04 2.34 2.40 2z4mP1 GLY 49 H 0.06 0.03 0.14 -0.55 8.43 8.12 2z4mP1 GLY 49 HA2 0.05 0.01 0.29 -0.51 4.01 3.86 2z4mP1 GLY 49 HA3 -0.07 0.14 0.60 -0.51 4.01 4.17 2z4mP1 THR 50 H -0.17 0.08 0.16 -0.55 8.28 7.80 2z4mP1 THR 50 HA -0.70 0.10 0.58 -0.75 4.39 3.62 2z4mP1 THR 50 HB -0.09 -0.03 -0.06 -0.04 4.32 4.10 2z4mP1 THR 50 HG23 -0.02 0.03 -0.06 -0.04 1.22 1.12 2z4mP1 ARG 51 H -0.62 0.68 0.29 -0.55 8.46 8.25 2z4mP1 ARG 51 HA -0.12 0.22 0.87 -0.75 4.34 4.55 2z4mP1 ARG 51 HB2 -0.37 -0.01 0.06 -0.04 1.90 1.54 2z4mP1 ARG 51 HB3 -0.00 -0.12 0.20 -0.04 1.80 1.84 2z4mP1 ARG 51 HG2 0.17 0.03 0.05 -0.04 1.67 1.88 2z4mP1 ARG 51 HG3 0.04 -0.05 0.16 -0.04 1.67 1.78 2z4mP1 ARG 51 HD2 0.01 0.15 0.05 -0.04 3.22 3.40 2z4mP1 ARG 51 HD3 0.08 -0.10 -0.21 -0.04 3.22 2.95 2z4mP1 LEU 52 H 0.00 -0.02 0.18 -0.55 8.37 7.99 2z4mP1 LEU 52 HA 0.00 0.14 0.36 -0.75 4.35 4.10 2z4mP1 LEU 52 HB2 -0.03 0.14 -0.60 -0.04 1.64 1.11 2z4mP1 LEU 52 HB3 0.00 -0.10 -0.17 -0.04 1.64 1.32 2z4mP1 LEU 52 HG 0.00 -0.04 -0.05 -0.04 1.64 1.52 2z4mP1 LEU 52 HD13 -0.03 0.00 0.02 -0.04 0.93 0.88 2z4mP1 LEU 52 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 2z4mP1 ASP 53 H 0.02 0.09 0.16 -0.55 8.40 8.12 2z4mP1 ASP 53 HA 0.04 0.05 0.40 -0.75 4.63 4.37 2z4mP1 ASP 53 HB2 0.06 -0.00 -0.01 -0.04 2.71 2.72 2z4mP1 ASP 53 HB3 0.07 0.24 -0.03 -0.04 2.70 2.93 2z4mP1 LEU 54 H 0.02 0.15 -0.01 -0.55 8.37 7.99 2z4mP1 LEU 54 HA 0.03 0.11 0.22 -0.75 4.35 3.96 2z4mP1 LEU 54 HB2 0.02 -0.03 0.06 -0.04 1.64 1.64 2z4mP1 LEU 54 HB3 0.02 0.07 -0.01 -0.04 1.64 1.68 2z4mP1 LEU 54 HG 0.01 -0.12 0.04 -0.04 1.64 1.53 2z4mP1 LEU 54 HD13 0.01 0.04 0.00 -0.04 0.93 0.94 2z4mP1 LEU 54 HD23 0.01 0.04 -0.04 -0.04 0.89 0.86 2z4mP1 ASP 55 H 0.03 0.02 -0.32 -0.55 8.40 7.59 2z4mP1 ASP 55 HA 0.02 0.09 0.36 -0.75 4.63 4.34 2z4mP1 ASP 55 HB2 0.02 -0.08 0.07 -0.04 2.71 2.69 2z4mP1 ASP 55 HB3 0.00 0.07 -0.02 -0.04 2.70 2.70 2z4mP1 ARG 56 H 0.05 0.14 -0.06 -0.55 8.46 8.04 2z4mP1 ARG 56 HA 0.06 0.05 0.44 -0.75 4.34 4.13 2z4mP1 ARG 56 HB2 0.10 0.09 0.16 -0.04 1.90 2.21 2z4mP1 ARG 56 HB3 0.18 0.02 -0.04 -0.04 1.80 1.92 2z4mP1 ARG 56 HG2 0.05 -0.07 0.05 -0.04 1.67 1.65 2z4mP1 ARG 56 HG3 0.09 0.03 0.02 -0.04 1.67 1.76 2z4mP1 ARG 56 HD2 -0.02 -0.02 -0.04 -0.04 3.22 3.10 2z4mP1 ARG 56 HD3 0.02 0.02 -0.01 -0.04 3.22 3.21 2z4mP1 ILE 57 H 0.10 0.47 -0.11 -0.55 8.25 8.16 2z4mP1 ILE 57 HA 0.19 -0.01 0.31 -0.75 4.18 3.91 2z4mP1 ILE 57 HB 0.06 0.03 0.05 -0.04 1.89 2.00 2z4mP1 ILE 57 HG12 0.07 0.22 -0.05 -0.04 1.49 1.69 2z4mP1 ILE 57 HG13 0.04 -0.09 -0.16 -0.04 1.21 0.96 2z4mP1 ILE 57 HG23 0.06 -0.02 -0.16 -0.04 0.93 0.78 2z4mP1 ILE 57 HD13 0.07 0.00 -0.03 -0.04 0.88 0.88 2z4mP1 ALA 58 H 0.07 0.67 -0.18 -0.55 8.40 8.42 2z4mP1 ALA 58 HA 0.06 -0.03 0.34 -0.75 4.34 3.95 2z4mP1 ALA 58 HB3 0.04 0.03 0.09 -0.04 1.41 1.53 2z4mP1 HIS 59 H 0.11 0.39 -0.12 -0.55 8.41 8.25 2z4mP1 HIS 59 HA -0.10 -0.02 0.32 -0.75 4.63 4.08 2z4mP1 HIS 59 HB2 -0.13 0.00 0.16 -0.04 3.26 3.25 2z4mP1 HIS 59 HB3 -0.27 0.09 0.15 -0.04 3.20 3.13 2z4mP1 HIS 59 HD2 -0.15 -0.01 0.03 -0.04 6.97 6.79 2z4mP1 HIS 59 HE1 -0.41 -0.01 -0.04 -0.04 7.75 7.25 2z4mP1 TRP 60 H 0.15 0.34 -0.16 -0.55 7.97 7.75 2z4mP1 TRP 60 HA -0.14 0.05 0.42 -0.75 4.62 4.20 2z4mP1 TRP 60 HB2 0.02 0.12 0.11 -0.04 3.23 3.44 2z4mP1 TRP 60 HB3 -0.01 -0.06 -0.09 -0.04 3.23 3.04 2z4mP1 TRP 60 HD1 0.08 0.06 -0.05 -0.04 7.22 7.26 2z4mP1 TRP 60 HE1 0.10 -0.02 -0.06 -0.04 10.20 10.17 2z4mP1 TRP 60 HE3 -0.04 0.03 -0.03 -0.04 7.59 7.50 2z4mP1 TRP 60 HZ2 0.08 0.01 -0.07 -0.04 7.44 7.42 2z4mP1 TRP 60 HZ3 -0.01 0.03 -0.03 -0.04 7.13 7.08 2z4mP1 TRP 60 HH2 0.04 -0.00 -0.04 -0.04 7.19 7.14 2z4mP1 VAL 61 H 0.19 0.54 0.02 -0.55 8.24 8.44 2z4mP1 VAL 61 HA 0.10 0.11 0.33 -0.75 4.13 3.91 2z4mP1 VAL 61 HB 0.06 0.00 0.14 -0.04 2.12 2.28 2z4mP1 VAL 61 HG13 0.03 0.00 -0.09 -0.04 0.97 0.88 2z4mP1 VAL 61 HG23 0.08 0.14 -0.01 -0.04 0.95 1.12 2z4mP1 GLY 62 H 0.03 0.65 -0.08 -0.55 8.43 8.48 2z4mP1 GLY 62 HA2 0.01 -0.00 0.42 -0.51 4.01 3.93 2z4mP1 GLY 62 HA3 -0.01 -0.01 0.31 -0.51 4.01 3.79 2z4mP1 GLN 63 H 0.00 0.46 -0.67 -0.55 8.47 7.72 2z4mP1 GLN 63 HA -0.04 0.11 0.89 -0.75 4.36 4.56 2z4mP1 GLN 63 HB2 -0.10 0.03 0.23 -0.04 2.15 2.27 2z4mP1 GLN 63 HB3 -0.08 -0.11 0.24 -0.04 2.02 2.03 2z4mP1 GLN 63 HG2 -0.21 -0.05 -0.02 -0.04 2.40 2.08 2z4mP1 GLN 63 HG3 -0.43 0.43 0.06 -0.04 2.39 2.40 2z4mP1 GLN 63 HE21 -0.25 -0.06 -0.01 -0.04 6.97 6.60 2z4mP1 GLN 63 HE22 -0.21 -0.00 -0.01 -0.04 7.69 7.44 2z4mP1 GLY 64 H 0.04 0.37 -0.22 -0.55 8.43 8.07 2z4mP1 GLY 64 HA2 0.04 -0.04 0.34 -0.51 4.01 3.83 2z4mP1 GLY 64 HA3 0.06 0.07 0.77 -0.51 4.01 4.39 2z4mP1 ALA 65 H 0.14 0.45 -0.12 -0.55 8.40 8.32 2z4mP1 ALA 65 HA 0.04 0.29 0.46 -0.75 4.34 4.38 2z4mP1 ALA 65 HB3 0.17 -0.08 -0.40 -0.04 1.41 1.05 2z4mP1 THR 66 H -0.01 0.13 0.33 -0.55 8.28 8.19 2z4mP1 THR 66 HA 0.01 0.26 0.82 -0.75 4.39 4.72 2z4mP1 THR 66 HB -0.02 -0.20 0.21 -0.04 4.32 4.27 2z4mP1 THR 66 HG23 -0.01 0.04 0.07 -0.04 1.22 1.28 2z4mP1 ILE 67 H -0.02 0.16 0.07 -0.55 8.25 7.91 2z4mP1 ILE 67 HA -0.03 -0.01 0.54 -0.75 4.18 3.93 2z4mP1 ILE 67 HB -0.00 0.39 0.27 -0.04 1.89 2.50 2z4mP1 ILE 67 HG12 -0.02 -0.02 -0.05 -0.04 1.49 1.36 2z4mP1 ILE 67 HG13 -0.04 0.09 -0.12 -0.04 1.21 1.09 2z4mP1 ILE 67 HG23 -0.01 -0.02 -0.17 -0.04 0.93 0.69 2z4mP1 ILE 67 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.77 2z4mP1 SER 68 H -0.05 0.71 0.36 -0.55 8.46 8.94 2z4mP1 SER 68 HA -0.04 0.11 0.52 -0.75 4.49 4.32 2z4mP1 SER 68 HB2 -0.06 0.04 0.19 -0.04 3.95 4.08 2z4mP1 SER 68 HB3 -0.05 0.17 0.29 -0.04 3.93 4.29 2z4mP1 ASP 69 H -0.05 0.16 0.19 -0.55 8.40 8.15 2z4mP1 ASP 69 HA -0.05 0.16 0.37 -0.75 4.63 4.36 2z4mP1 ASP 69 HB2 -0.06 -0.08 0.15 -0.04 2.71 2.68 2z4mP1 ASP 69 HB3 -0.05 0.07 0.04 -0.04 2.70 2.71 2z4mP1 ARG 70 H -0.11 0.07 -0.07 -0.55 8.46 7.80 2z4mP1 ARG 70 HA -0.15 0.12 0.36 -0.75 4.34 3.92 2z4mP1 ARG 70 HB2 -0.17 0.04 0.10 -0.04 1.90 1.83 2z4mP1 ARG 70 HB3 -0.21 -0.12 0.09 -0.04 1.80 1.52 2z4mP1 ARG 70 HG2 -0.38 0.01 -0.04 -0.04 1.67 1.22 2z4mP1 ARG 70 HG3 -0.43 0.01 -0.23 -0.04 1.67 0.98 2z4mP1 ARG 70 HD2 -0.20 -0.00 0.03 -0.04 3.22 3.00 2z4mP1 ARG 70 HD3 -0.18 0.02 -0.00 -0.04 3.22 3.01 2z4mP1 VAL 71 H -0.16 0.03 -0.15 -0.55 8.24 7.41 2z4mP1 VAL 71 HA -0.21 0.03 0.27 -0.75 4.13 3.46 2z4mP1 VAL 71 HB -0.12 -0.08 -0.04 -0.04 2.12 1.83 2z4mP1 VAL 71 HG13 -0.07 0.04 0.01 -0.04 0.97 0.91 2z4mP1 VAL 71 HG23 -0.06 0.02 -0.23 -0.04 0.95 0.64 2z4mP1 ALA 72 H -0.08 0.59 -0.32 -0.55 8.40 8.04 2z4mP1 ALA 72 HA -0.04 -0.01 0.30 -0.75 4.34 3.83 2z4mP1 ALA 72 HB3 -0.04 0.05 -0.01 -0.04 1.41 1.37 2z4mP1 ALA 73 H -0.09 0.48 -0.28 -0.55 8.40 7.96 2z4mP1 ALA 73 HA -0.05 -0.00 0.40 -0.75 4.34 3.93 2z4mP1 ALA 73 HB3 -0.09 0.04 0.12 -0.04 1.41 1.43 2z4mP1 LEU 74 H -0.13 0.36 -0.11 -0.55 8.37 7.94 2z4mP1 LEU 74 HA -0.06 -0.03 0.33 -0.75 4.35 3.83 2z4mP1 LEU 74 HB2 -0.11 0.19 0.11 -0.04 1.64 1.79 2z4mP1 LEU 74 HB3 -0.07 -0.01 -0.02 -0.04 1.64 1.50 2z4mP1 LEU 74 HG -0.32 0.07 -0.04 -0.04 1.64 1.31 2z4mP1 LEU 74 HD13 -0.42 -0.03 -0.08 -0.04 0.93 0.37 2z4mP1 LEU 74 HD23 -0.27 -0.02 -0.06 -0.04 0.89 0.50 2z4mP1 ILE 75 H -0.06 0.40 -0.31 -0.55 8.25 7.74 2z4mP1 ILE 75 HA -0.02 -0.04 0.29 -0.75 4.18 3.65 2z4mP1 ILE 75 HB -0.02 0.17 0.08 -0.04 1.89 2.08 2z4mP1 ILE 75 HG12 -0.02 -0.09 -0.04 -0.04 1.49 1.30 2z4mP1 ILE 75 HG13 -0.04 0.22 0.04 -0.04 1.21 1.39 2z4mP1 ILE 75 HG23 -0.00 -0.03 -0.06 -0.04 0.93 0.80 2z4mP1 ILE 75 HD13 -0.02 -0.03 -0.04 -0.04 0.88 0.76 2z4mP1 LYS 76 H -0.03 0.34 -0.23 -0.55 8.42 7.95 2z4mP1 LYS 76 HA -0.01 0.15 0.70 -0.75 4.32 4.40 2z4mP1 LYS 76 HB2 -0.02 0.06 0.09 -0.04 1.87 1.95 2z4mP1 LYS 76 HB3 -0.02 -0.06 0.01 -0.04 1.79 1.68 2z4mP1 LYS 76 HG2 -0.02 0.11 0.01 -0.04 1.46 1.51 2z4mP1 LYS 76 HG3 -0.02 -0.05 -0.02 -0.04 1.46 1.33 2z4mP1 LYS 76 HD2 -0.01 0.01 -0.47 -0.04 1.69 1.18 2z4mP1 LYS 76 HD3 -0.01 -0.03 -0.09 -0.04 1.68 1.51 2z4mP1 LYS 76 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.87 2z4mP1 LYS 76 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 2z4mP1 GLU 77 H -0.03 0.63 0.06 -0.55 8.60 8.71 2z4mP1 GLU 77 HA -0.01 -0.04 0.33 -0.75 4.29 3.81 2z4mP1 GLU 77 HB2 -0.02 0.06 0.03 -0.04 2.09 2.13 2z4mP1 GLU 77 HB3 -0.01 -0.08 0.04 -0.04 1.99 1.90 2z4mP1 GLU 77 HG2 -0.02 -0.05 -0.01 -0.04 2.34 2.21 2z4mP1 GLU 77 HG3 -0.04 0.35 -0.10 -0.04 2.34 2.52 2z4mP1 VAL 78 H -0.02 0.27 -0.87 -0.55 8.24 7.07 2z4mP1 VAL 78 HA -0.01 0.05 0.84 -0.75 4.13 4.25 2z4mP1 VAL 78 HB -0.01 -0.06 -0.09 -0.04 2.12 1.92 2z4mP1 VAL 78 HG13 -0.02 0.11 -0.03 -0.04 0.97 0.99 2z4mP1 VAL 78 HG23 -0.01 0.00 -0.12 -0.04 0.95 0.78 2z4mP1 ASN 79 H -0.01 0.06 0.09 -0.55 8.53 8.14 2z4mP1 ASN 79 HA -0.00 0.07 0.40 -0.75 4.76 4.47 2z4mP1 ASN 79 HB2 -0.00 -0.00 -0.07 -0.04 2.88 2.77 2z4mP1 ASN 79 HB3 -0.00 -0.03 0.05 -0.04 2.79 2.77 2z4mP1 ASN 79 HD21 -0.00 0.01 0.05 -0.04 7.03 7.05 2z4mP1 ASN 79 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72 2z4mP1 LYS 80 H -0.00 0.10 0.11 -0.55 8.42 8.08 2z4mP1 LYS 80 HA 0.00 0.19 0.66 -0.75 4.32 4.41 2z4mP1 LYS 80 HB2 -0.00 0.02 0.11 -0.04 1.87 1.95 2z4mP1 LYS 80 HB3 0.00 -0.04 0.07 -0.04 1.79 1.78 2z4mP1 LYS 80 HG2 0.00 -0.11 -0.02 -0.04 1.46 1.29 2z4mP1 LYS 80 HG3 -0.00 0.23 -0.17 -0.04 1.46 1.48 2z4mP1 LYS 80 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.64 2z4mP1 LYS 80 HD3 -0.00 0.03 -0.00 -0.04 1.68 1.67 2z4mP1 LYS 80 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 2z4mP1 LYS 80 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92