============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 13 1.000 12.398 35.953 -10.117 -99.200 -91.000 HIS 16 0.900 20.408 38.787 -14.464 -99.200 -91.000 HIS 24 0.900 21.779 41.331 -1.478 -99.200 -91.000 TYR 27 0.840 18.972 27.690 -2.496 -99.200 -91.000 PHE 29 1.000 13.679 27.737 -1.755 -99.200 -91.000 PHE 58 1.000 7.207 40.419 6.517 -99.200 -91.000 HIS 60 0.900 7.073 34.090 9.275 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z56B1 THR 5 HA 0.02 -0.13 0.22 -0.75 4.39 3.74 2z56B1 THR 5 HB 0.01 0.01 -0.20 -0.04 4.32 4.10 2z56B1 THR 5 HG23 0.04 -0.01 -0.02 -0.04 1.22 1.20 2z56B1 ILE 6 H 0.01 0.62 0.23 -0.55 8.25 8.57 2z56B1 ILE 6 HA 0.02 0.25 0.86 -0.75 4.18 4.55 2z56B1 ILE 6 HB 0.10 0.01 0.09 -0.04 1.89 2.05 2z56B1 ILE 6 HG12 0.04 0.06 -0.09 -0.04 1.49 1.46 2z56B1 ILE 6 HG13 0.03 -0.04 -0.21 -0.04 1.21 0.95 2z56B1 ILE 6 HG23 0.05 -0.01 -0.09 -0.04 0.93 0.85 2z56B1 ILE 6 HD13 0.16 -0.01 -0.04 -0.04 0.88 0.95 2z56B1 ARG 7 H 0.02 0.16 0.18 -0.55 8.46 8.27 2z56B1 ARG 7 HA -0.03 0.26 1.05 -0.75 4.34 4.86 2z56B1 ARG 7 HB2 -0.01 -0.01 0.06 -0.04 1.90 1.91 2z56B1 ARG 7 HB3 0.01 -0.04 0.18 -0.04 1.80 1.91 2z56B1 ARG 7 HG2 -0.00 -0.05 -0.20 -0.04 1.67 1.38 2z56B1 ARG 7 HG3 -0.02 0.08 -0.05 -0.04 1.67 1.64 2z56B1 ARG 7 HD2 0.00 0.00 -0.03 -0.04 3.22 3.15 2z56B1 ARG 7 HD3 -0.00 -0.04 -0.08 -0.04 3.22 3.06 2z56B1 VAL 8 H -0.04 0.71 0.41 -0.55 8.24 8.76 2z56B1 VAL 8 HA -0.07 0.14 0.89 -0.75 4.13 4.34 2z56B1 VAL 8 HB -0.20 0.11 0.02 -0.04 2.12 2.01 2z56B1 VAL 8 HG13 -0.16 -0.03 -0.29 -0.04 0.97 0.45 2z56B1 VAL 8 HG23 -0.09 -0.01 -0.20 -0.04 0.95 0.61 2z56B1 ILE 9 H -0.09 0.66 0.26 -0.55 8.25 8.53 2z56B1 ILE 9 HA 0.01 0.27 1.11 -0.75 4.18 4.81 2z56B1 ILE 9 HB -0.02 -0.00 0.12 -0.04 1.89 1.94 2z56B1 ILE 9 HG12 0.09 -0.01 -0.11 -0.04 1.49 1.42 2z56B1 ILE 9 HG13 0.05 0.00 -0.27 -0.04 1.21 0.95 2z56B1 ILE 9 HG23 0.07 -0.01 -0.27 -0.04 0.93 0.67 2z56B1 ILE 9 HD13 -0.02 0.00 -0.17 -0.04 0.88 0.65 2z56B1 VAL 10 H -0.04 0.61 0.35 -0.55 8.24 8.62 2z56B1 VAL 10 HA -0.08 0.27 0.97 -0.75 4.13 4.53 2z56B1 VAL 10 HB -0.13 -0.08 0.11 -0.04 2.12 1.97 2z56B1 VAL 10 HG13 -0.10 0.04 -0.19 -0.04 0.97 0.68 2z56B1 VAL 10 HG23 -0.06 -0.00 -0.10 -0.04 0.95 0.75 2z56B1 SER 11 H -0.08 0.58 0.36 -0.55 8.46 8.77 2z56B1 SER 11 HA -0.10 0.21 0.90 -0.75 4.49 4.75 2z56B1 SER 11 HB2 -0.06 -0.08 0.20 -0.04 3.95 3.97 2z56B1 SER 11 HB3 -0.06 0.06 0.10 -0.04 3.93 3.99 2z56B1 VAL 12 H -0.12 0.68 0.31 -0.55 8.24 8.55 2z56B1 VAL 12 HA -0.10 0.29 1.15 -0.75 4.13 4.71 2z56B1 VAL 12 HB -0.21 0.02 -0.11 -0.04 2.12 1.78 2z56B1 VAL 12 HG13 -0.70 0.02 -0.37 -0.04 0.97 -0.12 2z56B1 VAL 12 HG23 -0.32 -0.02 -0.33 -0.04 0.95 0.24 2z56B1 ASP 13 H 0.00 0.72 0.28 -0.55 8.40 8.85 2z56B1 ASP 13 HA 0.00 0.13 0.89 -0.75 4.63 4.90 2z56B1 ASP 13 HB2 0.01 0.14 0.12 -0.04 2.71 2.95 2z56B1 ASP 13 HB3 0.04 -0.04 0.23 -0.04 2.70 2.89 2z56B1 LYS 14 H 0.02 0.26 0.08 -0.55 8.42 8.23 2z56B1 LYS 14 HA 0.12 0.08 0.25 -0.75 4.32 4.01 2z56B1 LYS 14 HB2 0.03 0.00 0.04 -0.04 1.87 1.91 2z56B1 LYS 14 HB3 0.06 0.05 0.07 -0.04 1.79 1.93 2z56B1 LYS 14 HG2 0.04 0.02 -0.02 -0.04 1.46 1.46 2z56B1 LYS 14 HG3 0.02 0.03 0.06 -0.04 1.46 1.53 2z56B1 LYS 14 HD2 0.02 0.02 -0.03 -0.04 1.69 1.65 2z56B1 LYS 14 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 2z56B1 LYS 14 HE2 0.03 0.02 -0.03 -0.04 2.99 2.96 2z56B1 LYS 14 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.96 2z56B1 ALA 15 H 0.04 0.02 -0.44 -0.55 8.40 7.47 2z56B1 ALA 15 HA 0.03 0.12 0.48 -0.75 4.34 4.23 2z56B1 ALA 15 HB3 0.02 0.00 0.02 -0.04 1.41 1.41 2z56B1 LYS 16 H 0.07 0.45 -0.21 -0.55 8.42 8.19 2z56B1 LYS 16 HA 0.04 0.24 0.91 -0.75 4.32 4.75 2z56B1 LYS 16 HB2 0.06 0.03 0.00 -0.04 1.87 1.93 2z56B1 LYS 16 HB3 0.05 -0.07 0.06 -0.04 1.79 1.79 2z56B1 LYS 16 HG2 0.03 0.01 -0.11 -0.04 1.46 1.35 2z56B1 LYS 16 HG3 0.03 0.12 -0.16 -0.04 1.46 1.40 2z56B1 LYS 16 HD2 0.02 0.02 -0.18 -0.04 1.69 1.51 2z56B1 LYS 16 HD3 0.03 -0.25 -0.34 -0.04 1.68 1.08 2z56B1 LYS 16 HE2 0.03 0.08 -0.08 -0.04 2.99 2.98 2z56B1 LYS 16 HE3 0.02 0.05 -0.08 -0.04 2.99 2.94 2z56B1 PHE 17 H 0.17 0.20 -0.04 -0.55 8.34 8.12 2z56B1 PHE 17 HA 0.01 0.10 0.50 -0.75 4.62 4.47 2z56B1 PHE 17 HB2 0.01 0.02 -0.13 -0.04 3.15 3.00 2z56B1 PHE 17 HB3 0.01 0.00 -0.12 -0.04 3.06 2.91 2z56B1 PHE 17 HD2 0.00 0.02 -0.23 -0.04 7.28 7.04 2z56B1 PHE 17 HE2 -0.01 0.01 -0.17 -0.04 7.38 7.17 2z56B1 PHE 17 HZ -0.01 -0.02 -0.16 -0.04 7.32 7.09 2z56B1 ASN 18 H -0.87 0.22 0.07 -0.55 8.53 7.42 2z56B1 ASN 18 HA -0.33 0.26 0.77 -0.75 4.76 4.70 2z56B1 ASN 18 HB2 -0.12 0.18 -0.17 -0.04 2.88 2.73 2z56B1 ASN 18 HB3 -0.17 -0.05 0.03 -0.04 2.79 2.56 2z56B1 ASN 18 HD21 0.06 -0.01 0.02 -0.04 7.03 7.05 2z56B1 ASN 18 HD22 -0.03 0.10 0.01 -0.04 7.74 7.79 2z56B1 PRO 19 HA -0.28 0.06 0.31 -0.51 4.44 4.02 2z56B1 PRO 19 HB2 -0.19 0.04 0.00 -0.04 2.28 2.09 2z56B1 PRO 19 HB3 0.02 0.04 0.09 -0.04 2.02 2.12 2z56B1 PRO 19 HG2 -0.17 0.01 0.07 -0.04 2.03 1.89 2z56B1 PRO 19 HG3 -0.06 0.10 0.06 -0.04 2.03 2.08 2z56B1 PRO 19 HD2 -0.12 0.16 0.23 -0.04 3.68 3.91 2z56B1 PRO 19 HD3 -0.06 0.18 0.10 -0.04 3.65 3.82 2z56B1 HIS 20 H -0.04 0.11 -0.46 -0.55 8.41 7.46 2z56B1 HIS 20 HA -0.06 0.07 0.30 -0.75 4.63 4.19 2z56B1 HIS 20 HB2 -0.09 0.03 0.03 -0.04 3.26 3.19 2z56B1 HIS 20 HB3 -0.05 0.03 0.08 -0.04 3.20 3.22 2z56B1 HIS 20 HD2 -0.03 0.02 0.02 -0.04 6.97 6.94 2z56B1 HIS 20 HE1 -0.03 0.03 -0.00 -0.04 7.75 7.70 2z56B1 GLU 21 H -0.16 0.58 -0.28 -0.55 8.60 8.19 2z56B1 GLU 21 HA -0.02 0.06 0.34 -0.75 4.29 3.92 2z56B1 GLU 21 HB2 -0.11 0.02 -0.03 -0.04 2.09 1.93 2z56B1 GLU 21 HB3 -0.02 0.01 0.02 -0.04 1.99 1.95 2z56B1 GLU 21 HG2 -0.06 0.02 0.04 -0.04 2.34 2.29 2z56B1 GLU 21 HG3 -0.17 -0.02 0.11 -0.04 2.34 2.23 2z56B1 VAL 22 H -0.04 0.43 -0.29 -0.55 8.24 7.80 2z56B1 VAL 22 HA 0.04 0.06 0.42 -0.75 4.13 3.89 2z56B1 VAL 22 HB 0.03 0.08 -0.03 -0.04 2.12 2.16 2z56B1 VAL 22 HG13 0.03 -0.00 -0.39 -0.04 0.97 0.56 2z56B1 VAL 22 HG23 0.14 -0.01 -0.09 -0.04 0.95 0.96 2z56B1 LEU 23 H 0.01 0.21 -0.19 -0.55 8.37 7.86 2z56B1 LEU 23 HA 0.04 0.33 0.42 -0.75 4.35 4.39 2z56B1 LEU 23 HB2 0.03 -0.03 0.15 -0.04 1.64 1.75 2z56B1 LEU 23 HB3 0.03 0.06 0.13 -0.04 1.64 1.83 2z56B1 LEU 23 HG 0.03 -0.04 0.03 -0.04 1.64 1.63 2z56B1 LEU 23 HD13 0.02 -0.01 -0.18 -0.04 0.93 0.72 2z56B1 LEU 23 HD23 0.04 -0.01 0.06 -0.04 0.89 0.94 2z56B1 GLY 24 H 0.02 0.24 -0.34 -0.55 8.43 7.80 2z56B1 GLY 24 HA2 0.01 0.00 0.25 -0.51 4.01 3.76 2z56B1 GLY 24 HA3 0.01 0.05 0.28 -0.51 4.01 3.85 2z56B1 ILE 25 H 0.02 0.35 -0.32 -0.55 8.25 7.75 2z56B1 ILE 25 HA 0.02 0.16 0.82 -0.75 4.18 4.42 2z56B1 ILE 25 HB 0.01 -0.06 0.19 -0.04 1.89 1.98 2z56B1 ILE 25 HG12 0.02 0.10 0.11 -0.04 1.49 1.68 2z56B1 ILE 25 HG13 0.02 -0.01 -0.06 -0.04 1.21 1.12 2z56B1 ILE 25 HG23 0.02 -0.00 -0.11 -0.04 0.93 0.79 2z56B1 ILE 25 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.78 2z56B1 GLY 26 H 0.03 0.62 -0.18 -0.55 8.43 8.35 2z56B1 GLY 26 HA2 0.03 0.01 0.34 -0.51 4.01 3.88 2z56B1 GLY 26 HA3 0.03 0.06 0.80 -0.51 4.01 4.38 2z56B1 GLY 27 H 0.03 0.33 -0.01 -0.55 8.43 8.24 2z56B1 GLY 27 HA2 0.03 0.20 0.79 -0.51 4.01 4.52 2z56B1 GLY 27 HA3 -0.01 -0.01 0.28 -0.51 4.01 3.77 2z56B1 HIS 28 H -0.25 0.58 0.33 -0.55 8.41 8.53 2z56B1 HIS 28 HA -0.00 0.06 0.52 -0.75 4.63 4.45 2z56B1 HIS 28 HB2 -0.01 -0.01 0.13 -0.04 3.26 3.33 2z56B1 HIS 28 HB3 -0.00 0.12 -0.06 -0.04 3.20 3.21 2z56B1 HIS 28 HD2 0.00 0.13 -0.20 -0.04 6.97 6.85 2z56B1 HIS 28 HE1 0.01 0.01 -0.07 -0.04 7.75 7.65 2z56B1 ILE 29 H 0.09 0.14 0.13 -0.55 8.25 8.05 2z56B1 ILE 29 HA 0.02 0.10 0.66 -0.75 4.18 4.21 2z56B1 ILE 29 HB 0.01 0.01 0.10 -0.04 1.89 1.97 2z56B1 ILE 29 HG12 0.00 -0.02 0.04 -0.04 1.49 1.48 2z56B1 ILE 29 HG13 -0.02 -0.03 0.01 -0.04 1.21 1.12 2z56B1 ILE 29 HG23 0.00 0.01 -0.22 -0.04 0.93 0.68 2z56B1 ILE 29 HD13 0.11 0.02 -0.05 -0.04 0.88 0.92 2z56B1 VAL 30 H 0.01 0.75 0.43 -0.55 8.24 8.88 2z56B1 VAL 30 HA 0.07 0.15 0.79 -0.75 4.13 4.39 2z56B1 VAL 30 HB 0.01 0.02 -0.05 -0.04 2.12 2.06 2z56B1 VAL 30 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 2z56B1 VAL 30 HG23 -0.01 0.00 -0.16 -0.04 0.95 0.74 2z56B1 TYR 31 H 0.03 0.37 0.26 -0.55 8.29 8.40 2z56B1 TYR 31 HA -0.10 0.11 0.75 -0.75 4.56 4.56 2z56B1 TYR 31 HB2 -0.14 0.12 -0.32 -0.04 3.06 2.68 2z56B1 TYR 31 HB3 -0.28 -0.09 0.00 -0.04 2.98 2.58 2z56B1 TYR 31 HD2 -0.60 -0.01 -0.16 -0.04 7.15 6.33 2z56B1 TYR 31 HE2 -0.32 -0.07 -0.06 -0.04 6.85 6.37 2z56B1 GLN 32 H -0.46 0.22 0.14 -0.55 8.47 7.81 2z56B1 GLN 32 HA -0.09 0.15 1.06 -0.75 4.36 4.73 2z56B1 GLN 32 HB2 -0.19 -0.01 0.16 -0.04 2.15 2.07 2z56B1 GLN 32 HB3 -0.05 0.14 0.04 -0.04 2.02 2.10 2z56B1 GLN 32 HG2 0.04 0.01 -0.00 -0.04 2.40 2.41 2z56B1 GLN 32 HG3 -0.06 -0.06 -0.04 -0.04 2.39 2.19 2z56B1 GLN 32 HE21 -0.03 0.01 0.01 -0.04 6.97 6.92 2z56B1 GLN 32 HE22 -0.06 -0.00 0.00 -0.04 7.69 7.59 2z56B1 PHE 33 H 0.17 0.46 0.30 -0.55 8.34 8.71 2z56B1 PHE 33 HA 0.14 -0.03 0.47 -0.75 4.62 4.45 2z56B1 PHE 33 HB2 0.02 0.26 0.26 -0.04 3.15 3.65 2z56B1 PHE 33 HB3 0.06 -0.31 0.12 -0.04 3.06 2.90 2z56B1 PHE 33 HD2 0.10 0.09 -0.10 -0.04 7.28 7.33 2z56B1 PHE 33 HE2 0.02 -0.00 -0.13 -0.04 7.38 7.22 2z56B1 PHE 33 HZ 0.00 0.01 -0.09 -0.04 7.32 7.21 2z56B1 LYS 34 H 0.17 0.09 0.25 -0.55 8.42 8.37 2z56B1 LYS 34 HA 0.03 0.20 0.76 -0.75 4.32 4.56 2z56B1 LYS 34 HB2 0.09 -0.05 0.12 -0.04 1.87 1.99 2z56B1 LYS 34 HB3 0.04 0.02 0.06 -0.04 1.79 1.87 2z56B1 LYS 34 HG2 -0.02 0.04 0.06 -0.04 1.46 1.50 2z56B1 LYS 34 HG3 -0.04 0.03 0.09 -0.04 1.46 1.49 2z56B1 LYS 34 HD2 0.05 -0.02 0.04 -0.04 1.69 1.72 2z56B1 LYS 34 HD3 0.01 0.00 0.03 -0.04 1.68 1.69 2z56B1 LYS 34 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.95 2z56B1 LYS 34 HE3 -0.08 0.04 0.03 -0.04 2.99 2.94 2z56B1 LEU 35 H 0.18 -0.05 -0.00 -0.55 8.37 7.95 2z56B1 LEU 35 HA 0.05 0.29 0.82 -0.75 4.35 4.76 2z56B1 LEU 35 HB2 0.08 -0.03 -0.02 -0.04 1.64 1.62 2z56B1 LEU 35 HB3 0.03 0.04 0.07 -0.04 1.64 1.74 2z56B1 LEU 35 HG 0.09 -0.11 -0.12 -0.04 1.64 1.45 2z56B1 LEU 35 HD13 0.05 0.00 -0.02 -0.04 0.93 0.93 2z56B1 LEU 35 HD23 0.04 0.05 -0.08 -0.04 0.89 0.85 2z56B1 ILE 36 H 0.09 0.02 -0.01 -0.55 8.25 7.81 2z56B1 ILE 36 HA -0.02 0.24 0.51 -0.75 4.18 4.15 2z56B1 ILE 36 HB -0.12 0.07 0.01 -0.04 1.89 1.81 2z56B1 ILE 36 HG12 -0.27 -0.15 -0.00 -0.04 1.49 1.03 2z56B1 ILE 36 HG13 -0.21 -0.01 -0.26 -0.04 1.21 0.68 2z56B1 ILE 36 HG23 -0.09 -0.00 -0.14 -0.04 0.93 0.66 2z56B1 ILE 36 HD13 -0.69 0.01 -0.11 -0.04 0.88 0.05 2z56B1 PRO 37 HA -0.01 0.13 0.53 -0.51 4.44 4.58 2z56B1 PRO 37 HB2 -0.04 0.21 0.28 -0.04 2.28 2.69 2z56B1 PRO 37 HB3 -0.01 -0.02 0.12 -0.04 2.02 2.07 2z56B1 PRO 37 HG2 -0.05 -0.00 0.20 -0.04 2.03 2.13 2z56B1 PRO 37 HG3 -0.03 0.03 0.14 -0.04 2.03 2.14 2z56B1 PRO 37 HD2 -0.05 0.09 0.16 -0.04 3.68 3.83 2z56B1 PRO 37 HD3 -0.02 0.15 0.12 -0.04 3.65 3.85 2z56B1 ALA 38 H 0.05 0.56 0.31 -0.55 8.40 8.77 2z56B1 ALA 38 HA -0.09 0.30 0.96 -0.75 4.34 4.75 2z56B1 ALA 38 HB3 -0.07 -0.02 -0.16 -0.04 1.41 1.11 2z56B1 VAL 39 H -0.03 0.66 0.36 -0.55 8.24 8.68 2z56B1 VAL 39 HA 0.09 0.18 1.04 -0.75 4.13 4.68 2z56B1 VAL 39 HB -0.11 -0.03 0.01 -0.04 2.12 1.94 2z56B1 VAL 39 HG13 0.06 0.01 -0.12 -0.04 0.97 0.88 2z56B1 VAL 39 HG23 -0.18 -0.01 -0.20 -0.04 0.95 0.52 2z56B1 VAL 40 H 0.04 0.82 0.43 -0.55 8.24 8.98 2z56B1 VAL 40 HA 0.05 0.23 1.01 -0.75 4.13 4.67 2z56B1 VAL 40 HB 0.03 -0.14 0.20 -0.04 2.12 2.16 2z56B1 VAL 40 HG13 0.01 0.02 -0.11 -0.04 0.97 0.84 2z56B1 VAL 40 HG23 0.10 0.01 -0.03 -0.04 0.95 0.99 2z56B1 VAL 41 H -0.02 0.85 0.47 -0.55 8.24 8.98 2z56B1 VAL 41 HA -0.05 0.08 1.12 -0.75 4.13 4.53 2z56B1 VAL 41 HB -0.04 0.12 -0.05 -0.04 2.12 2.10 2z56B1 VAL 41 HG13 0.03 -0.03 -0.33 -0.04 0.97 0.60 2z56B1 VAL 41 HG23 -0.03 0.01 -0.16 -0.04 0.95 0.73 2z56B1 ASP 42 H -0.29 0.60 0.33 -0.55 8.40 8.49 2z56B1 ASP 42 HA -0.11 0.28 0.95 -0.75 4.63 4.99 2z56B1 ASP 42 HB2 -0.93 -0.02 0.11 -0.04 2.71 1.82 2z56B1 ASP 42 HB3 -0.26 0.04 -0.07 -0.04 2.70 2.37 2z56B1 VAL 43 H -0.06 0.74 0.31 -0.55 8.24 8.68 2z56B1 VAL 43 HA -0.04 0.22 0.78 -0.75 4.13 4.33 2z56B1 VAL 43 HB -0.01 0.09 -0.04 -0.04 2.12 2.12 2z56B1 VAL 43 HG13 -0.03 -0.03 -0.34 -0.04 0.97 0.53 2z56B1 VAL 43 HG23 -0.02 0.01 -0.26 -0.04 0.95 0.64 2z56B1 PRO 44 HA 0.02 0.12 0.55 -0.51 4.44 4.62 2z56B1 PRO 44 HB2 0.02 -0.11 0.00 -0.04 2.28 2.15 2z56B1 PRO 44 HB3 0.02 0.07 0.13 -0.04 2.02 2.21 2z56B1 PRO 44 HG2 0.02 0.14 0.13 -0.04 2.03 2.27 2z56B1 PRO 44 HG3 0.03 0.13 0.11 -0.04 2.03 2.25 2z56B1 PRO 44 HD2 0.01 0.10 0.12 -0.04 3.68 3.87 2z56B1 PRO 44 HD3 0.01 0.26 -0.03 -0.04 3.65 3.84 2z56B1 ALA 45 H 0.02 0.26 0.19 -0.55 8.40 8.33 2z56B1 ALA 45 HA 0.05 0.09 0.41 -0.75 4.34 4.13 2z56B1 ALA 45 HB3 0.04 0.04 0.10 -0.04 1.41 1.54 2z56B1 ASN 46 H 0.02 0.12 -0.29 -0.55 8.53 7.84 2z56B1 ASN 46 HA 0.02 0.11 0.55 -0.75 4.76 4.69 2z56B1 ASN 46 HB2 0.02 0.03 0.15 -0.04 2.88 3.03 2z56B1 ASN 46 HB3 0.02 0.01 0.06 -0.04 2.79 2.84 2z56B1 ASN 46 HD21 0.02 0.07 -0.00 -0.04 7.03 7.07 2z56B1 ASN 46 HD22 0.02 -0.03 0.02 -0.04 7.74 7.70 2z56B1 ALA 47 H 0.02 0.55 -0.55 -0.55 8.40 7.88 2z56B1 ALA 47 HA 0.01 0.18 0.94 -0.75 4.34 4.71 2z56B1 ALA 47 HB3 0.01 0.06 0.09 -0.04 1.41 1.52 2z56B1 VAL 48 H 0.01 0.30 -0.14 -0.55 8.24 7.86 2z56B1 VAL 48 HA -0.03 0.07 0.23 -0.75 4.13 3.64 2z56B1 VAL 48 HB 0.02 0.02 0.08 -0.04 2.12 2.19 2z56B1 VAL 48 HG13 -0.09 -0.00 -0.10 -0.04 0.97 0.73 2z56B1 VAL 48 HG23 0.03 0.03 0.02 -0.04 0.95 0.99 2z56B1 GLY 49 H 0.01 0.12 -0.25 -0.55 8.43 7.76 2z56B1 GLY 49 HA2 0.00 0.08 0.37 -0.51 4.01 3.96 2z56B1 GLY 49 HA3 0.01 0.07 0.23 -0.51 4.01 3.81 2z56B1 LYS 50 H 0.00 0.13 -0.39 -0.55 8.42 7.62 2z56B1 LYS 50 HA 0.01 0.05 0.28 -0.75 4.32 3.90 2z56B1 LYS 50 HB2 0.01 0.13 0.11 -0.04 1.87 2.08 2z56B1 LYS 50 HB3 0.01 0.01 0.01 -0.04 1.79 1.77 2z56B1 LYS 50 HG2 0.01 -0.03 0.02 -0.04 1.46 1.42 2z56B1 LYS 50 HG3 0.01 -0.00 0.10 -0.04 1.46 1.52 2z56B1 LYS 50 HD2 0.01 0.07 0.11 -0.04 1.69 1.83 2z56B1 LYS 50 HD3 0.01 -0.01 0.03 -0.04 1.68 1.68 2z56B1 LYS 50 HE2 0.01 -0.04 0.03 -0.04 2.99 2.94 2z56B1 LYS 50 HE3 0.01 0.06 0.07 -0.04 2.99 3.09 2z56B1 LEU 51 H -0.00 0.45 -0.16 -0.55 8.37 8.11 2z56B1 LEU 51 HA 0.01 -0.00 0.31 -0.75 4.35 3.92 2z56B1 LEU 51 HB2 -0.03 0.17 0.10 -0.04 1.64 1.84 2z56B1 LEU 51 HB3 -0.02 -0.02 -0.17 -0.04 1.64 1.38 2z56B1 LEU 51 HG -0.01 0.05 -0.05 -0.04 1.64 1.60 2z56B1 LEU 51 HD13 -0.05 -0.02 -0.14 -0.04 0.93 0.69 2z56B1 LEU 51 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.78 2z56B1 LYS 52 H -0.01 0.35 -0.30 -0.55 8.42 7.89 2z56B1 LYS 52 HA -0.02 0.02 0.27 -0.75 4.32 3.84 2z56B1 LYS 52 HB2 -0.01 0.19 0.14 -0.04 1.87 2.15 2z56B1 LYS 52 HB3 -0.01 -0.03 -0.05 -0.04 1.79 1.67 2z56B1 LYS 52 HG2 -0.03 -0.05 -0.02 -0.04 1.46 1.31 2z56B1 LYS 52 HG3 -0.04 0.09 0.03 -0.04 1.46 1.50 2z56B1 LYS 52 HD2 -0.01 -0.07 -0.12 -0.04 1.69 1.45 2z56B1 LYS 52 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 2z56B1 LYS 52 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.89 2z56B1 LYS 52 HE3 -0.05 -0.03 -0.08 -0.04 2.99 2.78 2z56B1 LYS 53 H 0.00 0.35 -0.30 -0.55 8.42 7.92 2z56B1 LYS 53 HA 0.01 -0.02 0.38 -0.75 4.32 3.93 2z56B1 LYS 53 HB2 0.01 0.03 0.10 -0.04 1.87 1.96 2z56B1 LYS 53 HB3 0.01 0.15 0.08 -0.04 1.79 1.99 2z56B1 LYS 53 HG2 0.01 -0.02 0.03 -0.04 1.46 1.44 2z56B1 LYS 53 HG3 0.01 -0.04 0.04 -0.04 1.46 1.43 2z56B1 LYS 53 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.58 2z56B1 LYS 53 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 2z56B1 LYS 53 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 2z56B1 LYS 53 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 2z56B1 MET 54 H 0.01 0.46 -0.49 -0.55 8.47 7.91 2z56B1 MET 54 HA 0.02 0.05 0.44 -0.75 4.52 4.28 2z56B1 MET 54 HB2 0.04 0.11 0.17 -0.04 2.15 2.43 2z56B1 MET 54 HB3 0.06 -0.18 0.05 -0.04 2.03 1.91 2z56B1 MET 54 HG2 0.03 -0.04 -0.03 -0.04 2.63 2.55 2z56B1 MET 54 HG3 0.02 0.29 0.06 -0.04 2.56 2.90 2z56B1 MET 54 HE3 0.11 -0.03 -0.09 -0.04 2.10 2.05 2z56B1 PRO 55 HA 0.02 0.18 0.38 -0.51 4.44 4.51 2z56B1 PRO 55 HB2 0.02 -0.02 0.01 -0.04 2.28 2.25 2z56B1 PRO 55 HB3 0.02 0.01 0.10 -0.04 2.02 2.10 2z56B1 PRO 55 HG2 0.01 -0.02 0.10 -0.04 2.03 2.08 2z56B1 PRO 55 HG3 0.01 0.09 0.11 -0.04 2.03 2.20 2z56B1 PRO 55 HD2 0.03 0.00 0.21 -0.04 3.68 3.88 2z56B1 PRO 55 HD3 0.02 0.19 0.29 -0.04 3.65 4.11 2z56B1 SER 56 H 0.06 0.08 -0.27 -0.55 8.46 7.79 2z56B1 SER 56 HA 0.06 0.04 0.46 -0.75 4.49 4.30 2z56B1 SER 56 HB2 0.23 -0.09 -0.20 -0.04 3.95 3.85 2z56B1 SER 56 HB3 0.12 0.25 -0.34 -0.04 3.93 3.91 2z56B1 VAL 57 H 0.04 0.40 -0.41 -0.55 8.24 7.72 2z56B1 VAL 57 HA -0.03 0.04 0.67 -0.75 4.13 4.06 2z56B1 VAL 57 HB 0.01 0.36 0.14 -0.04 2.12 2.58 2z56B1 VAL 57 HG13 -0.04 -0.05 -0.32 -0.04 0.97 0.52 2z56B1 VAL 57 HG23 0.04 -0.08 -0.10 -0.04 0.95 0.77 2z56B1 GLU 58 H -0.04 0.45 0.31 -0.55 8.60 8.77 2z56B1 GLU 58 HA -0.01 0.20 0.70 -0.75 4.29 4.42 2z56B1 GLU 58 HB2 -0.03 0.00 -0.05 -0.04 2.09 1.96 2z56B1 GLU 58 HB3 -0.02 -0.05 0.01 -0.04 1.99 1.88 2z56B1 GLU 58 HG2 -0.01 0.09 -0.15 -0.04 2.34 2.23 2z56B1 GLU 58 HG3 -0.02 -0.01 -0.17 -0.04 2.34 2.10 2z56B1 LYS 59 H -0.05 0.36 0.18 -0.55 8.42 8.35 2z56B1 LYS 59 HA -0.04 0.14 0.52 -0.75 4.32 4.18 2z56B1 LYS 59 HB2 -0.03 0.08 -0.19 -0.04 1.87 1.69 2z56B1 LYS 59 HB3 -0.05 -0.11 0.04 -0.04 1.79 1.63 2z56B1 LYS 59 HG2 -0.04 -0.00 -0.18 -0.04 1.46 1.20 2z56B1 LYS 59 HG3 -0.03 0.04 0.11 -0.04 1.46 1.54 2z56B1 LYS 59 HD2 -0.02 0.03 -0.00 -0.04 1.69 1.65 2z56B1 LYS 59 HD3 -0.02 -0.05 -0.04 -0.04 1.68 1.53 2z56B1 LYS 59 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2z56B1 LYS 59 HE3 -0.00 0.02 0.02 -0.04 2.99 2.99 2z56B1 VAL 60 H -0.07 0.27 0.11 -0.55 8.24 8.00 2z56B1 VAL 60 HA -0.11 0.15 0.75 -0.75 4.13 4.17 2z56B1 VAL 60 HB -0.14 -0.01 0.08 -0.04 2.12 2.01 2z56B1 VAL 60 HG13 -0.24 -0.01 -0.22 -0.04 0.97 0.46 2z56B1 VAL 60 HG23 -0.07 0.01 -0.21 -0.04 0.95 0.64 2z56B1 GLU 61 H -0.14 0.51 0.20 -0.55 8.60 8.62 2z56B1 GLU 61 HA -0.14 0.13 0.95 -0.75 4.29 4.47 2z56B1 GLU 61 HB2 -0.06 0.02 0.13 -0.04 2.09 2.14 2z56B1 GLU 61 HB3 -0.01 0.06 0.10 -0.04 1.99 2.10 2z56B1 GLU 61 HG2 -0.01 0.05 -0.08 -0.04 2.34 2.26 2z56B1 GLU 61 HG3 -0.05 -0.06 -0.32 -0.04 2.34 1.87 2z56B1 PHE 62 H -0.07 0.11 0.14 -0.55 8.34 7.96 2z56B1 PHE 62 HA -0.12 0.13 0.69 -0.75 4.62 4.56 2z56B1 PHE 62 HB2 -0.27 -0.03 0.07 -0.04 3.15 2.88 2z56B1 PHE 62 HB3 -0.22 0.08 0.02 -0.04 3.06 2.90 2z56B1 PHE 62 HD2 -0.01 0.02 0.06 -0.04 7.28 7.30 2z56B1 PHE 62 HE2 -0.00 0.01 -0.01 -0.04 7.38 7.34 2z56B1 PHE 62 HZ 0.00 0.00 -0.02 -0.04 7.32 7.26 2z56B1 ASP 63 H 0.03 0.27 0.22 -0.55 8.40 8.37 2z56B1 ASP 63 HA -0.08 0.05 0.67 -0.75 4.63 4.52 2z56B1 ASP 63 HB2 -0.01 0.13 0.07 -0.04 2.71 2.86 2z56B1 ASP 63 HB3 0.00 -0.02 0.21 -0.04 2.70 2.85 2z56B1 HIS 64 H -0.04 0.12 0.09 -0.55 8.41 8.04 2z56B1 HIS 64 HA 0.03 0.13 0.58 -0.75 4.63 4.61 2z56B1 HIS 64 HB2 0.03 -0.01 0.03 -0.04 3.26 3.27 2z56B1 HIS 64 HB3 0.02 0.01 0.10 -0.04 3.20 3.29 2z56B1 HIS 64 HD2 0.04 0.00 0.01 -0.04 6.97 6.97 2z56B1 HIS 64 HE1 0.10 -0.02 -0.04 -0.04 7.75 7.74 2z56B1 GLN 65 H 0.13 0.16 0.15 -0.55 8.47 8.36 2z56B1 GLN 65 HA 0.05 0.13 0.85 -0.75 4.36 4.64 2z56B1 GLN 65 HB2 0.04 0.02 0.01 -0.04 2.15 2.18 2z56B1 GLN 65 HB3 0.04 -0.04 0.09 -0.04 2.02 2.07 2z56B1 GLN 65 HG2 0.02 -0.04 -0.07 -0.04 2.40 2.27 2z56B1 GLN 65 HG3 0.02 0.20 -0.04 -0.04 2.39 2.53 2z56B1 GLN 65 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 2z56B1 GLN 65 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 2z56B1 ALA 66 H 0.03 0.20 0.17 -0.55 8.40 8.25 2z56B1 ALA 66 HA 0.01 0.16 0.77 -0.75 4.34 4.53 2z56B1 ALA 66 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 2z56B1 VAL 67 H 0.01 0.21 0.13 -0.55 8.24 8.04 2z56B1 VAL 67 HA 0.01 0.16 0.74 -0.75 4.13 4.29 2z56B1 VAL 67 HB 0.00 0.03 0.11 -0.04 2.12 2.22 2z56B1 VAL 67 HG13 0.00 -0.01 -0.20 -0.04 0.97 0.73 2z56B1 VAL 67 HG23 0.00 0.02 -0.06 -0.04 0.95 0.86 2z56B1 LEU 68 H 0.00 0.11 0.11 -0.55 8.37 8.05 2z56B1 LEU 68 HA 0.00 0.01 0.48 -0.75 4.35 4.09 2z56B1 LEU 68 HB2 0.00 0.05 0.04 -0.04 1.64 1.69 2z56B1 LEU 68 HB3 0.00 -0.02 0.11 -0.04 1.64 1.69 2z56B1 LEU 68 HG 0.00 -0.05 0.08 -0.04 1.64 1.63 2z56B1 LEU 68 HD13 0.00 0.03 -0.14 -0.04 0.93 0.78 2z56B1 LEU 68 HD23 0.00 0.00 -0.01 -0.04 0.89 0.84 2z56B1 LEU 69 H 0.00 0.05 0.08 -0.55 8.37 7.95 2z56B1 LEU 69 HA -0.00 0.25 0.69 -0.75 4.35 4.54 2z56B1 LEU 69 HB2 -0.00 -0.01 0.08 -0.04 1.64 1.67 2z56B1 LEU 69 HB3 -0.00 0.01 0.06 -0.04 1.64 1.67 2z56B1 LEU 69 HG -0.00 0.14 -0.34 -0.04 1.64 1.40 2z56B1 LEU 69 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 2z56B1 LEU 69 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.82